REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1elo_1_A DATA FIRST_RESID 5 DATA SEQUENCE VEYDLKRLRN IGIAAHIDAG KTTTTERILY YTGRIXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXAVTTCFW KDHRINIIDT PGHVDFTIEV ERSMRVLDGA DATA SEQUENCE IVVFDSSQGV EPQSETVWRQ AEKYKVPRIA FANKMDKTGA DLWLVIRTMQ DATA SEQUENCE ERLGARPVVM QLPIGREDTF SGIIDVLRMK AYTYGNDLGT DIREIPIPEE DATA SEQUENCE YLDQAREYHE KLVEVAADFD ENIMLKYLEG EEPTEEELVA AIRKGTIDLK DATA SEQUENCE ITPVFLGSAL KNKGVQLLLD AVVDYLPSPL DIPPIKGTTP EGEVVEIHPD DATA SEQUENCE PNGPLAALAF KIMADPYVGR LTFIRVYSGT LTSGSYVYNT TKGRKERVAR DATA SEQUENCE LLRMHANHRE EVEELKAGDL GAVVGLKETI TGDTLVGEDA PRVILXXXXX DATA SEQUENCE XXXXIDVAIE PKXXXXXXXX SQALARLAEE DPTFRVSTHP XXXQTIISGM DATA SEQUENCE GELHLEIIVD RLKREFXXXX XVGKPQVAYR ETITKPVDVE GKFIRQTGGR DATA SEQUENCE GQYGHVKIKV EPLPRGSGFE FVNAIVGGVI PKEYIPAVQK GIEEAMQSGP DATA SEQUENCE LIGFPVVDIK VTLYDGSYHE VDSSEMAFKI AGSMAIKEAV QKGDPVILEP DATA SEQUENCE IMRVEVTTPE EYMGDVIGDL NARRGQILGM EPRGNAQVIR AFVPLAEMFG DATA SEQUENCE YATDLRSKTQ GRGSFVMFFD HYQEVPKQVQ EKLIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.160 176.094 0.110 0.000 1.182 5 V CA 0.000 62.339 62.300 0.066 0.000 1.235 5 V CB 0.000 31.835 31.823 0.021 0.000 1.184 6 E N 0.743 121.009 120.200 0.111 0.000 3.668 6 E HA -0.366 3.988 4.350 0.006 0.000 0.379 6 E C -0.081 176.690 176.600 0.285 0.000 1.449 6 E CA 2.761 59.251 56.400 0.151 0.000 1.618 6 E CB -1.363 28.401 29.700 0.108 0.000 1.529 6 E HN 1.956 nan 8.360 nan 0.000 0.352 7 Y N 2.030 122.375 120.300 0.075 0.000 2.713 7 Y HA 0.640 5.193 4.550 0.006 0.000 0.335 7 Y C -2.046 173.873 175.900 0.031 0.000 1.222 7 Y CA -0.443 57.696 58.100 0.065 0.000 1.061 7 Y CB 1.872 40.368 38.460 0.061 0.000 1.314 7 Y HN 0.434 nan 8.280 nan 0.000 0.453 8 D N 2.334 122.397 120.400 -0.562 0.000 2.769 8 D HA 0.171 4.815 4.640 0.006 0.000 0.219 8 D C -0.429 175.329 176.300 -0.904 0.000 1.245 8 D CA -0.456 53.230 54.000 -0.524 0.000 0.801 8 D CB 2.424 43.084 40.800 -0.233 0.000 1.598 8 D HN 0.617 nan 8.370 nan 0.000 0.485 9 L N 3.249 124.043 121.223 -0.714 0.000 2.275 9 L HA 0.054 4.398 4.340 0.006 0.000 0.215 9 L C 1.850 178.558 176.870 -0.269 0.000 1.119 9 L CA 1.643 56.183 54.840 -0.501 0.000 0.790 9 L CB -0.360 41.573 42.059 -0.209 0.000 0.919 9 L HN 0.365 nan 8.230 nan 0.000 0.443 10 K N 0.114 120.386 120.400 -0.214 0.000 2.002 10 K HA -0.061 4.263 4.320 0.006 0.000 0.209 10 K C 1.450 178.007 176.600 -0.071 0.000 1.048 10 K CA 1.076 57.296 56.287 -0.111 0.000 0.930 10 K CB -0.207 32.246 32.500 -0.077 0.000 0.714 10 K HN 0.392 nan 8.250 nan 0.000 0.438 11 R N 1.261 121.699 120.500 -0.103 0.000 2.535 11 R HA 0.074 4.418 4.340 0.006 0.000 0.233 11 R C 0.165 176.438 176.300 -0.044 0.000 1.202 11 R CA 0.170 56.260 56.100 -0.016 0.000 1.205 11 R CB -0.628 29.523 30.300 -0.249 0.000 1.153 11 R HN 0.078 nan 8.270 nan 0.000 0.512 12 L N 2.558 123.734 121.223 -0.078 0.000 2.314 12 L HA 0.209 4.553 4.340 0.006 0.000 0.275 12 L C 0.119 176.950 176.870 -0.065 0.000 1.068 12 L CA -0.304 54.486 54.840 -0.085 0.000 0.894 12 L CB 0.658 42.662 42.059 -0.091 0.000 1.275 12 L HN -0.188 nan 8.230 nan 0.000 0.432 13 R N 2.268 122.726 120.500 -0.069 0.000 2.608 13 R HA 0.190 4.533 4.340 0.006 0.000 0.277 13 R C -0.580 175.671 176.300 -0.083 0.000 1.341 13 R CA -0.421 55.630 56.100 -0.082 0.000 1.199 13 R CB -0.354 29.885 30.300 -0.103 0.000 1.156 13 R HN 0.368 nan 8.270 nan 0.000 0.558 14 N N 3.445 122.102 118.700 -0.071 0.000 2.415 14 N HA 0.144 4.888 4.740 0.006 0.000 0.250 14 N C 0.344 175.804 175.510 -0.085 0.000 1.127 14 N CA 0.043 53.051 53.050 -0.070 0.000 0.945 14 N CB 0.635 39.088 38.487 -0.057 0.000 1.196 14 N HN 0.556 nan 8.380 nan 0.000 0.499 15 I N -1.723 118.789 120.570 -0.096 0.000 3.067 15 I HA 0.933 5.106 4.170 0.006 0.000 0.312 15 I C -0.138 175.911 176.117 -0.113 0.000 1.073 15 I CA -1.115 60.121 61.300 -0.106 0.000 1.016 15 I CB 2.433 40.363 38.000 -0.117 0.000 1.227 15 I HN 0.318 nan 8.210 nan 0.000 0.456 16 G N 3.854 112.587 108.800 -0.112 0.000 2.740 16 G HA2 0.574 4.538 3.960 0.006 0.000 0.296 16 G HA3 0.574 4.538 3.960 0.006 0.000 0.296 16 G C -1.151 173.690 174.900 -0.098 0.000 1.439 16 G CA -0.597 44.437 45.100 -0.110 0.000 1.066 16 G HN 0.618 nan 8.290 nan 0.000 0.527 17 I N 2.782 123.296 120.570 -0.092 0.000 2.270 17 I HA 0.258 4.431 4.170 0.006 0.000 0.300 17 I C 1.228 177.311 176.117 -0.057 0.000 1.186 17 I CA -0.010 61.241 61.300 -0.081 0.000 1.431 17 I CB 0.720 38.669 38.000 -0.086 0.000 1.485 17 I HN 0.535 nan 8.210 nan 0.000 0.650 18 A N 5.218 128.004 122.820 -0.057 0.000 2.476 18 A HA 0.675 4.998 4.320 0.006 0.000 0.275 18 A C 0.532 178.097 177.584 -0.031 0.000 1.133 18 A CA 0.583 52.599 52.037 -0.035 0.000 0.797 18 A CB -0.044 18.928 19.000 -0.046 0.000 1.081 18 A HN 0.790 nan 8.150 nan 0.000 0.510 19 A N 2.123 124.950 122.820 0.012 0.000 5.450 19 A HA 0.795 5.119 4.320 0.006 0.000 0.198 19 A C -0.576 177.093 177.584 0.142 0.000 0.883 19 A CA -0.065 51.994 52.037 0.037 0.000 0.784 19 A CB 0.497 19.506 19.000 0.015 0.000 2.043 19 A HN 1.128 nan 8.150 nan 0.000 0.994 20 H N -1.146 117.938 119.070 0.024 0.000 3.008 20 H HA 0.475 5.034 4.556 0.006 0.000 0.354 20 H C 0.690 176.043 175.328 0.041 0.000 1.252 20 H CA -0.261 55.815 56.048 0.048 0.000 1.117 20 H CB 1.452 31.251 29.762 0.061 0.000 1.857 20 H HN 0.502 nan 8.280 nan 0.000 0.547 21 I N 0.882 120.988 120.570 -0.773 0.000 2.151 21 I HA -0.427 3.746 4.170 0.006 0.000 0.236 21 I C 1.746 177.689 176.117 -0.291 0.000 1.000 21 I CA 2.009 63.020 61.300 -0.482 0.000 1.285 21 I CB -0.460 37.210 38.000 -0.549 0.000 0.994 21 I HN 0.626 nan 8.210 nan 0.000 0.396 22 D N 1.173 121.368 120.400 -0.343 0.000 2.078 22 D HA -0.186 4.458 4.640 0.006 0.000 0.193 22 D C 2.266 178.571 176.300 0.008 0.000 0.990 22 D CA 1.795 55.748 54.000 -0.078 0.000 0.827 22 D CB -0.398 40.424 40.800 0.037 0.000 0.975 22 D HN 0.455 nan 8.370 nan 0.000 0.451 23 A N 0.528 123.384 122.820 0.061 0.000 2.104 23 A HA -0.033 4.290 4.320 0.006 0.000 0.223 23 A C 1.616 179.233 177.584 0.054 0.000 1.164 23 A CA 2.140 54.222 52.037 0.075 0.000 0.659 23 A CB -0.667 18.383 19.000 0.084 0.000 0.808 23 A HN 0.495 nan 8.150 nan 0.000 0.465 24 G N -1.344 107.472 108.800 0.027 0.000 2.754 24 G HA2 -0.152 3.811 3.960 0.006 0.000 0.215 24 G HA3 -0.152 3.811 3.960 0.006 0.000 0.215 24 G C 0.346 175.267 174.900 0.035 0.000 1.121 24 G CA 0.705 45.826 45.100 0.034 0.000 0.954 24 G HN 0.612 nan 8.290 nan 0.000 0.511 25 K N -0.578 119.822 120.400 0.000 0.000 1.980 25 K HA -0.020 4.304 4.320 0.006 0.000 0.208 25 K C 2.621 179.212 176.600 -0.015 0.000 1.043 25 K CA 1.862 58.145 56.287 -0.007 0.000 0.938 25 K CB -0.249 32.239 32.500 -0.020 0.000 0.724 25 K HN 0.284 nan 8.250 nan 0.000 0.438 26 T N 0.802 115.343 114.554 -0.022 0.000 2.570 26 T HA -0.162 4.191 4.350 0.006 0.000 0.266 26 T C 1.732 176.429 174.700 -0.006 0.000 1.071 26 T CA 2.400 64.487 62.100 -0.020 0.000 1.172 26 T CB -0.643 68.212 68.868 -0.022 0.000 0.864 26 T HN 0.450 nan 8.240 nan 0.000 0.421 27 T N 1.158 115.718 114.554 0.010 0.000 2.977 27 T HA -0.084 4.270 4.350 0.006 0.000 0.271 27 T C 2.016 176.735 174.700 0.032 0.000 1.105 27 T CA 1.252 63.370 62.100 0.029 0.000 1.116 27 T CB -0.502 68.394 68.868 0.046 0.000 0.878 27 T HN 0.352 nan 8.240 nan 0.000 0.509 28 T N 1.670 116.236 114.554 0.020 0.000 3.023 28 T HA -0.027 4.327 4.350 0.006 0.000 0.266 28 T C 2.158 176.815 174.700 -0.072 0.000 1.093 28 T CA 1.131 63.222 62.100 -0.016 0.000 1.129 28 T CB -0.263 68.610 68.868 0.008 0.000 0.899 28 T HN 0.477 nan 8.240 nan 0.000 0.491 29 T N 1.148 115.674 114.554 -0.047 0.000 2.866 29 T HA 0.025 4.379 4.350 0.006 0.000 0.250 29 T C 1.833 176.517 174.700 -0.027 0.000 1.033 29 T CA 0.794 62.861 62.100 -0.056 0.000 1.145 29 T CB -0.125 68.713 68.868 -0.049 0.000 0.866 29 T HN 0.475 nan 8.240 nan 0.000 0.434 30 E N 1.289 121.488 120.200 -0.002 0.000 2.035 30 E HA -0.277 4.077 4.350 0.006 0.000 0.204 30 E C 2.370 179.011 176.600 0.068 0.000 1.025 30 E CA 1.274 57.688 56.400 0.024 0.000 0.835 30 E CB 0.064 29.779 29.700 0.025 0.000 0.764 30 E HN 0.096 nan 8.360 nan 0.000 0.457 31 R N 0.464 121.012 120.500 0.081 0.000 2.091 31 R HA -0.097 4.246 4.340 0.006 0.000 0.238 31 R C 2.494 178.856 176.300 0.102 0.000 1.136 31 R CA 1.139 57.326 56.100 0.146 0.000 0.959 31 R CB -1.208 29.169 30.300 0.127 0.000 0.856 31 R HN 0.426 nan 8.270 nan 0.000 0.437 32 I N 0.865 121.411 120.570 -0.040 0.000 2.099 32 I HA -0.310 3.863 4.170 0.006 0.000 0.239 32 I C 2.303 178.378 176.117 -0.071 0.000 1.066 32 I CA 1.408 62.618 61.300 -0.149 0.000 1.324 32 I CB -0.299 37.578 38.000 -0.206 0.000 1.037 32 I HN 0.052 nan 8.210 nan 0.000 0.401 33 L N -0.417 120.792 121.223 -0.022 0.000 2.079 33 L HA -0.291 4.052 4.340 0.006 0.000 0.210 33 L C 2.692 179.618 176.870 0.093 0.000 1.081 33 L CA 1.344 56.196 54.840 0.020 0.000 0.752 33 L CB -0.925 41.142 42.059 0.013 0.000 0.896 33 L HN 0.359 nan 8.230 nan 0.000 0.433 34 Y N 0.200 120.473 120.300 -0.044 0.000 2.128 34 Y HA -0.307 4.246 4.550 0.006 0.000 0.284 34 Y C 2.328 178.139 175.900 -0.148 0.000 1.154 34 Y CA 1.285 59.312 58.100 -0.121 0.000 1.149 34 Y CB -1.042 37.288 38.460 -0.217 0.000 0.976 34 Y HN 0.111 nan 8.280 nan 0.000 0.505 35 Y N 0.855 120.993 120.300 -0.270 0.000 2.263 35 Y HA -0.153 4.400 4.550 0.006 0.000 0.292 35 Y C 2.836 178.759 175.900 0.039 0.000 1.130 35 Y CA 2.112 60.032 58.100 -0.300 0.000 1.179 35 Y CB -0.883 37.327 38.460 -0.417 0.000 0.998 35 Y HN 0.216 nan 8.280 nan 0.000 0.532 36 T N -2.117 112.551 114.554 0.190 0.000 2.665 36 T HA -0.184 4.170 4.350 0.006 0.000 0.268 36 T C 1.780 176.653 174.700 0.288 0.000 1.035 36 T CA 1.133 63.431 62.100 0.330 0.000 1.151 36 T CB -1.208 67.778 68.868 0.196 0.000 0.862 36 T HN 0.379 nan 8.240 nan 0.000 0.438 37 G N 2.563 111.484 108.800 0.202 0.000 3.003 37 G HA2 0.465 4.429 3.960 0.006 0.000 0.266 37 G HA3 0.465 4.429 3.960 0.006 0.000 0.266 37 G C 0.355 175.359 174.900 0.173 0.000 0.755 37 G CA -0.065 45.142 45.100 0.178 0.000 2.061 37 G HN 0.961 nan 8.290 nan 0.000 0.599 38 R N -0.423 120.178 120.500 0.169 0.000 4.662 38 R HA 0.194 4.537 4.340 0.006 0.000 0.086 38 R C -0.555 175.827 176.300 0.137 0.000 0.654 38 R CA 0.102 56.285 56.100 0.138 0.000 1.052 38 R CB -0.109 30.277 30.300 0.143 0.000 1.142 38 R HN 0.864 nan 8.270 nan 0.000 0.370 69 V N 1.797 121.507 119.914 -0.340 0.000 4.414 69 V HA 0.170 4.293 4.120 0.006 0.000 0.281 69 V C 0.029 176.068 176.094 -0.093 0.000 0.943 69 V CA 0.059 62.271 62.300 -0.148 0.000 1.430 69 V CB 0.435 32.228 31.823 -0.050 0.000 0.637 69 V HN 0.422 nan 8.190 nan 0.000 0.476 70 T N 1.276 115.776 114.554 -0.089 0.000 2.754 70 T HA 0.607 4.961 4.350 0.006 0.000 0.286 70 T C 0.227 174.864 174.700 -0.105 0.000 0.997 70 T CA 0.094 62.145 62.100 -0.081 0.000 0.982 70 T CB 1.961 70.789 68.868 -0.067 0.000 1.027 70 T HN 0.631 nan 8.240 nan 0.000 0.529 71 T N -1.417 113.034 114.554 -0.172 0.000 2.762 71 T HA 0.595 4.948 4.350 0.006 0.000 0.301 71 T C -1.612 172.993 174.700 -0.158 0.000 1.299 71 T CA -0.395 61.600 62.100 -0.175 0.000 1.005 71 T CB 1.275 70.003 68.868 -0.233 0.000 1.377 71 T HN 0.947 nan 8.240 nan 0.000 0.504 72 C N 0.609 119.895 119.300 -0.022 0.000 2.908 72 C HA 0.528 4.992 4.460 0.006 0.000 0.315 72 C C -2.103 173.056 174.990 0.282 0.000 1.310 72 C CA -0.967 58.149 59.018 0.164 0.000 1.229 72 C CB -0.077 27.744 27.740 0.134 0.000 1.320 72 C HN 0.808 nan 8.230 nan 0.000 0.451 73 F N 2.039 122.059 119.950 0.117 0.000 2.470 73 F HA 0.760 5.291 4.527 0.006 0.000 0.329 73 F C -0.130 175.829 175.800 0.266 0.000 1.072 73 F CA -0.373 57.713 58.000 0.145 0.000 0.989 73 F CB 1.459 40.517 39.000 0.097 0.000 1.193 73 F HN 0.659 nan 8.300 nan 0.000 0.481 74 W N 4.797 126.136 121.300 0.065 0.000 2.934 74 W HA 0.225 4.888 4.660 0.005 0.000 0.333 74 W C -0.953 175.624 176.519 0.096 0.000 1.035 74 W CA -1.139 56.237 57.345 0.051 0.000 1.256 74 W CB 1.278 30.722 29.460 -0.027 0.000 1.306 74 W HN 0.543 nan 8.180 nan 0.000 0.430 75 K N 5.258 125.387 120.400 -0.452 0.000 4.075 75 K HA -0.305 4.018 4.320 0.006 0.000 0.278 75 K C 0.251 176.822 176.600 -0.048 0.000 0.862 75 K CA 1.744 57.840 56.287 -0.319 0.000 0.762 75 K CB -0.795 31.422 32.500 -0.471 0.000 1.660 75 K HN 0.726 nan 8.250 nan 0.000 0.437 76 D N -1.520 118.842 120.400 -0.062 0.000 2.911 76 D HA -0.173 4.471 4.640 0.006 0.000 0.199 76 D C -0.715 175.242 176.300 -0.571 0.000 1.041 76 D CA 2.123 55.994 54.000 -0.214 0.000 1.013 76 D CB -0.734 39.873 40.800 -0.321 0.000 1.093 76 D HN 0.757 nan 8.370 nan 0.000 0.431 77 H N -0.093 118.855 119.070 -0.203 0.000 2.621 77 H HA 0.597 5.156 4.556 0.006 0.000 0.360 77 H C 0.110 174.964 175.328 -0.790 0.000 1.163 77 H CA -0.704 55.119 56.048 -0.375 0.000 1.194 77 H CB 1.242 30.893 29.762 -0.185 0.000 1.649 77 H HN 0.047 nan 8.280 nan 0.000 0.532 78 R N 2.579 122.655 120.500 -0.707 0.000 2.229 78 R HA 0.373 4.717 4.340 0.006 0.000 0.328 78 R C -1.007 175.118 176.300 -0.292 0.000 1.009 78 R CA -0.486 55.144 56.100 -0.783 0.000 0.864 78 R CB 0.370 30.350 30.300 -0.534 0.000 1.085 78 R HN 0.629 nan 8.270 nan 0.000 0.453 79 I N 4.105 124.560 120.570 -0.193 0.000 2.336 79 I HA 0.204 4.377 4.170 0.006 0.000 0.292 79 I C -0.214 175.848 176.117 -0.092 0.000 0.991 79 I CA -0.736 60.498 61.300 -0.110 0.000 1.227 79 I CB 1.586 39.536 38.000 -0.083 0.000 1.366 79 I HN 0.429 nan 8.210 nan 0.000 0.466 80 N N 7.588 126.238 118.700 -0.084 0.000 2.558 80 N HA 0.384 5.127 4.740 0.006 0.000 0.242 80 N C -0.296 175.168 175.510 -0.076 0.000 0.979 80 N CA -0.305 52.706 53.050 -0.066 0.000 0.931 80 N CB 1.765 40.227 38.487 -0.042 0.000 1.122 80 N HN 0.512 nan 8.380 nan 0.000 0.508 81 I N 3.489 124.010 120.570 -0.082 0.000 2.212 81 I HA 0.162 4.336 4.170 0.006 0.000 0.285 81 I C 0.700 176.763 176.117 -0.090 0.000 1.116 81 I CA -0.231 61.014 61.300 -0.092 0.000 1.644 81 I CB -0.263 37.681 38.000 -0.094 0.000 1.485 81 I HN 0.316 nan 8.210 nan 0.000 0.728 82 I N 3.684 124.198 120.570 -0.094 0.000 3.188 82 I HA -0.140 4.033 4.170 0.006 0.000 0.309 82 I C 1.161 177.202 176.117 -0.126 0.000 1.161 82 I CA 0.387 61.622 61.300 -0.110 0.000 1.904 82 I CB -0.781 37.106 38.000 -0.187 0.000 1.609 82 I HN 0.543 nan 8.210 nan 0.000 0.907 83 D N 5.696 126.034 120.400 -0.104 0.000 2.973 83 D HA -0.130 4.513 4.640 0.006 0.000 0.214 83 D C -0.120 176.117 176.300 -0.104 0.000 1.079 83 D CA 0.620 54.561 54.000 -0.099 0.000 0.797 83 D CB 0.772 41.514 40.800 -0.097 0.000 1.168 83 D HN 0.466 nan 8.370 nan 0.000 0.515 84 T N 3.049 117.549 114.554 -0.090 0.000 2.859 84 T HA 0.334 4.687 4.350 0.006 0.000 0.281 84 T C -1.341 173.317 174.700 -0.071 0.000 1.005 84 T CA -1.473 60.579 62.100 -0.079 0.000 1.025 84 T CB 1.715 70.549 68.868 -0.056 0.000 0.977 84 T HN 0.265 nan 8.240 nan 0.000 0.458 85 P HA -0.137 nan 4.420 nan 0.000 0.217 85 P C 1.486 178.722 177.300 -0.106 0.000 1.151 85 P CA 1.804 64.810 63.100 -0.157 0.000 0.849 85 P CB -0.560 31.067 31.700 -0.121 0.000 0.787 86 G N 0.363 109.191 108.800 0.047 0.000 2.320 86 G HA2 -0.290 3.673 3.960 0.006 0.000 0.291 86 G HA3 -0.290 3.673 3.960 0.006 0.000 0.291 86 G C 0.407 175.467 174.900 0.267 0.000 0.994 86 G CA 0.997 46.180 45.100 0.137 0.000 0.760 86 G HN 0.769 nan 8.290 nan 0.000 0.514 87 H N -2.163 116.997 119.070 0.150 0.000 2.595 87 H HA 0.601 5.160 4.556 0.006 0.000 0.264 87 H C 1.567 177.046 175.328 0.252 0.000 1.503 87 H CA -0.707 55.454 56.048 0.189 0.000 1.142 87 H CB 0.294 30.118 29.762 0.103 0.000 1.554 87 H HN 0.171 nan 8.280 nan 0.000 0.501 88 V N 0.038 120.149 119.914 0.328 0.000 0.647 88 V HA -0.536 3.587 4.120 0.006 0.000 0.092 88 V C 1.537 177.725 176.094 0.158 0.000 1.352 88 V CA 2.456 64.852 62.300 0.159 0.000 3.237 88 V CB -1.430 30.414 31.823 0.035 0.000 0.480 88 V HN 0.938 nan 8.190 nan 0.000 0.479 89 D N -0.617 119.836 120.400 0.088 0.000 2.446 89 D HA 0.401 5.045 4.640 0.006 0.000 0.288 89 D C 0.141 176.483 176.300 0.070 0.000 1.195 89 D CA -0.215 53.779 54.000 -0.010 0.000 1.095 89 D CB -0.100 40.564 40.800 -0.226 0.000 1.153 89 D HN 0.566 nan 8.370 nan 0.000 0.568 90 F N -1.061 118.808 119.950 -0.135 0.000 2.160 90 F HA -0.184 4.347 4.527 0.006 0.000 0.416 90 F C 1.652 177.521 175.800 0.116 0.000 1.174 90 F CA 0.395 58.372 58.000 -0.039 0.000 1.373 90 F CB -2.186 36.762 39.000 -0.086 0.000 2.115 90 F HN 0.465 nan 8.300 nan 0.000 0.747 91 T N 0.122 114.787 114.554 0.185 0.000 2.612 91 T HA -0.038 4.315 4.350 0.006 0.000 0.259 91 T C 1.345 176.157 174.700 0.186 0.000 1.065 91 T CA 0.886 63.104 62.100 0.197 0.000 1.167 91 T CB -0.035 68.945 68.868 0.186 0.000 0.863 91 T HN 0.636 nan 8.240 nan 0.000 0.407 92 I N 1.114 121.771 120.570 0.145 0.000 2.705 92 I HA 0.355 4.529 4.170 0.006 0.000 0.291 92 I C 0.538 176.711 176.117 0.093 0.000 1.146 92 I CA 0.721 62.074 61.300 0.088 0.000 1.383 92 I CB -0.491 37.515 38.000 0.010 0.000 1.454 92 I HN 0.681 nan 8.210 nan 0.000 0.581 93 E N 3.223 123.475 120.200 0.087 0.000 1.846 93 E HA -0.142 4.211 4.350 0.006 0.000 0.197 93 E C 0.990 177.619 176.600 0.049 0.000 0.749 93 E CA 0.518 56.961 56.400 0.072 0.000 1.689 93 E CB -0.555 29.207 29.700 0.105 0.000 4.286 93 E HN 0.437 nan 8.360 nan 0.000 0.672 94 V N 2.191 122.173 119.914 0.114 0.000 2.221 94 V HA -0.206 3.917 4.120 0.006 0.000 0.242 94 V C 2.465 178.552 176.094 -0.013 0.000 1.041 94 V CA 2.837 65.196 62.300 0.098 0.000 0.995 94 V CB -0.537 31.407 31.823 0.201 0.000 0.635 94 V HN 0.405 nan 8.190 nan 0.000 0.448 95 E N 0.220 120.424 120.200 0.007 0.000 2.095 95 E HA -0.338 4.015 4.350 0.006 0.000 0.212 95 E C 2.325 178.753 176.600 -0.288 0.000 1.044 95 E CA 2.379 58.659 56.400 -0.200 0.000 0.857 95 E CB -0.239 29.463 29.700 0.003 0.000 0.764 95 E HN 0.508 nan 8.360 nan 0.000 0.462 96 R N 0.015 120.437 120.500 -0.129 0.000 2.096 96 R HA -0.123 4.221 4.340 0.006 0.000 0.240 96 R C 2.704 178.870 176.300 -0.224 0.000 1.139 96 R CA 1.620 57.647 56.100 -0.120 0.000 0.952 96 R CB -0.633 29.659 30.300 -0.014 0.000 0.854 96 R HN 0.133 nan 8.270 nan 0.000 0.436 97 S N 0.340 115.912 115.700 -0.212 0.000 2.442 97 S HA -0.032 4.442 4.470 0.006 0.000 0.236 97 S C 1.822 176.245 174.600 -0.295 0.000 1.007 97 S CA 0.947 58.978 58.200 -0.282 0.000 0.965 97 S CB 0.014 63.102 63.200 -0.186 0.000 0.773 97 S HN 0.210 nan 8.310 nan 0.000 0.504 98 M N 0.111 119.513 119.600 -0.330 0.000 2.394 98 M HA 0.196 4.679 4.480 0.006 0.000 0.266 98 M C 1.866 177.947 176.300 -0.364 0.000 1.098 98 M CA 0.812 55.880 55.300 -0.387 0.000 1.149 98 M CB -0.741 31.476 32.600 -0.638 0.000 1.369 98 M HN 0.058 nan 8.290 nan 0.000 0.450 99 R N 1.501 121.786 120.500 -0.359 0.000 2.310 99 R HA 0.069 4.412 4.340 0.006 0.000 0.202 99 R C 1.207 177.440 176.300 -0.112 0.000 0.933 99 R CA 0.463 56.434 56.100 -0.214 0.000 1.054 99 R CB -0.075 30.117 30.300 -0.180 0.000 0.985 99 R HN 0.370 nan 8.270 nan 0.000 0.489 100 V N -1.704 118.098 119.914 -0.188 0.000 3.528 100 V HA 0.291 4.415 4.120 0.006 0.000 0.294 100 V C 0.856 176.848 176.094 -0.170 0.000 1.404 100 V CA -0.213 61.992 62.300 -0.159 0.000 1.065 100 V CB -0.384 31.154 31.823 -0.475 0.000 0.904 100 V HN 0.034 nan 8.190 nan 0.000 0.435 101 L N -2.550 118.570 121.223 -0.171 0.000 2.304 101 L HA 0.782 5.126 4.340 0.006 0.000 0.268 101 L C 0.230 177.050 176.870 -0.083 0.000 1.010 101 L CA -0.500 54.259 54.840 -0.135 0.000 0.813 101 L CB 1.986 43.949 42.059 -0.160 0.000 1.315 101 L HN -0.108 nan 8.230 nan 0.000 0.445 102 D N 0.727 121.083 120.400 -0.073 0.000 2.716 102 D HA 0.215 4.859 4.640 0.006 0.000 0.273 102 D C 0.985 177.249 176.300 -0.059 0.000 1.024 102 D CA 0.834 54.801 54.000 -0.054 0.000 0.944 102 D CB 0.409 41.183 40.800 -0.044 0.000 1.186 102 D HN 0.753 nan 8.370 nan 0.000 0.485 103 G N -0.082 108.676 108.800 -0.070 0.000 2.773 103 G HA2 0.602 4.565 3.960 0.006 0.000 0.186 103 G HA3 0.602 4.565 3.960 0.006 0.000 0.186 103 G C -0.892 173.959 174.900 -0.082 0.000 1.411 103 G CA 0.067 45.126 45.100 -0.069 0.000 1.054 103 G HN 0.354 nan 8.290 nan 0.000 0.579 104 A N -0.994 121.775 122.820 -0.084 0.000 1.818 104 A HA 0.358 4.681 4.320 0.006 0.000 0.267 104 A C -0.946 176.590 177.584 -0.080 0.000 0.972 104 A CA -0.609 51.372 52.037 -0.094 0.000 0.890 104 A CB -0.455 18.477 19.000 -0.113 0.000 0.973 104 A HN 0.541 nan 8.150 nan 0.000 0.332 105 I N 3.071 123.595 120.570 -0.076 0.000 2.301 105 I HA 0.286 4.459 4.170 0.006 0.000 0.292 105 I C -0.003 176.086 176.117 -0.047 0.000 1.046 105 I CA -0.721 60.550 61.300 -0.047 0.000 1.282 105 I CB 1.475 39.419 38.000 -0.094 0.000 1.409 105 I HN 0.375 nan 8.210 nan 0.000 0.484 106 V N 7.599 127.493 119.914 -0.033 0.000 2.432 106 V HA 0.169 4.292 4.120 0.006 0.000 0.271 106 V C 0.135 176.096 176.094 -0.221 0.000 1.046 106 V CA -0.503 61.712 62.300 -0.142 0.000 0.945 106 V CB 1.636 33.392 31.823 -0.111 0.000 0.992 106 V HN 0.500 nan 8.190 nan 0.000 0.471 107 V N 7.014 126.788 119.914 -0.233 0.000 2.384 107 V HA 0.632 4.755 4.120 0.006 0.000 0.287 107 V C -0.799 175.136 176.094 -0.266 0.000 1.020 107 V CA -0.280 61.963 62.300 -0.094 0.000 0.850 107 V CB 1.055 32.950 31.823 0.121 0.000 0.987 107 V HN 0.595 nan 8.190 nan 0.000 0.436 108 F N 4.037 124.057 119.950 0.115 0.000 2.432 108 F HA 0.483 5.013 4.527 0.006 0.000 0.329 108 F C 0.496 176.303 175.800 0.012 0.000 1.076 108 F CA -0.687 57.352 58.000 0.064 0.000 1.018 108 F CB 1.104 40.122 39.000 0.030 0.000 1.201 108 F HN 0.489 nan 8.300 nan 0.000 0.489 109 D N 0.961 121.478 120.400 0.195 0.000 2.336 109 D HA 0.079 4.723 4.640 0.006 0.000 0.249 109 D C 0.972 177.304 176.300 0.054 0.000 1.213 109 D CA 0.385 54.441 54.000 0.092 0.000 0.870 109 D CB 1.327 42.182 40.800 0.092 0.000 1.076 109 D HN 0.460 nan 8.370 nan 0.000 0.483 110 S N 1.961 117.649 115.700 -0.020 0.000 2.392 110 S HA -0.176 4.297 4.470 0.006 0.000 0.232 110 S C 1.877 176.445 174.600 -0.054 0.000 1.041 110 S CA 1.215 59.370 58.200 -0.074 0.000 1.026 110 S CB 0.056 63.162 63.200 -0.157 0.000 0.845 110 S HN 0.567 nan 8.310 nan 0.000 0.465 111 S N 1.039 116.721 115.700 -0.030 0.000 2.493 111 S HA -0.130 4.344 4.470 0.006 0.000 0.243 111 S C 1.242 175.839 174.600 -0.004 0.000 0.991 111 S CA 1.093 59.284 58.200 -0.016 0.000 0.957 111 S CB -0.178 63.022 63.200 -0.000 0.000 0.756 111 S HN 0.839 nan 8.310 nan 0.000 0.521 112 Q N -0.977 118.825 119.800 0.004 0.000 1.956 112 Q HA 0.402 4.745 4.340 0.006 0.000 0.217 112 Q C 0.585 176.582 176.000 -0.005 0.000 0.835 112 Q CA -0.054 55.752 55.803 0.005 0.000 0.974 112 Q CB -0.471 28.280 28.738 0.023 0.000 1.258 112 Q HN 0.207 nan 8.270 nan 0.000 0.406 113 G N 1.304 110.083 108.800 -0.034 0.000 2.566 113 G HA2 -0.343 3.621 3.960 0.006 0.000 0.308 113 G HA3 -0.343 3.621 3.960 0.006 0.000 0.308 113 G C 0.108 174.969 174.900 -0.066 0.000 1.317 113 G CA -0.040 44.993 45.100 -0.110 0.000 0.930 113 G HN 0.439 nan 8.290 nan 0.000 0.547 114 V N 2.880 122.687 119.914 -0.177 0.000 2.399 114 V HA 0.120 4.243 4.120 0.006 0.000 0.245 114 V C 1.265 177.381 176.094 0.037 0.000 1.089 114 V CA 1.108 63.385 62.300 -0.039 0.000 1.196 114 V CB -0.754 30.982 31.823 -0.144 0.000 1.221 114 V HN 0.668 nan 8.190 nan 0.000 0.482 115 E N 5.887 126.147 120.200 0.100 0.000 2.398 115 E HA 0.068 4.422 4.350 0.006 0.000 0.263 115 E C -1.924 174.723 176.600 0.079 0.000 1.046 115 E CA -1.733 54.712 56.400 0.076 0.000 0.908 115 E CB 0.343 30.098 29.700 0.091 0.000 0.963 115 E HN 0.256 nan 8.360 nan 0.000 0.431 116 P HA -0.285 nan 4.420 nan 0.000 0.220 116 P C 1.345 178.679 177.300 0.058 0.000 1.155 116 P CA 1.998 65.129 63.100 0.051 0.000 0.880 116 P CB 0.090 31.809 31.700 0.031 0.000 0.790 117 Q N -0.666 119.156 119.800 0.037 0.000 1.985 117 Q HA -0.171 4.172 4.340 0.006 0.000 0.207 117 Q C 2.266 178.312 176.000 0.076 0.000 0.996 117 Q CA 2.290 58.096 55.803 0.005 0.000 0.851 117 Q CB -0.944 27.738 28.738 -0.093 0.000 0.921 117 Q HN 0.324 nan 8.270 nan 0.000 0.418 118 S N 1.017 116.800 115.700 0.138 0.000 2.420 118 S HA -0.231 4.243 4.470 0.006 0.000 0.237 118 S C 1.710 176.485 174.600 0.291 0.000 1.023 118 S CA 1.370 59.700 58.200 0.217 0.000 0.991 118 S CB -0.293 63.118 63.200 0.352 0.000 0.792 118 S HN 0.348 nan 8.310 nan 0.000 0.488 119 E N 1.270 121.606 120.200 0.226 0.000 2.031 119 E HA -0.151 4.203 4.350 0.006 0.000 0.193 119 E C 1.838 178.586 176.600 0.247 0.000 0.994 119 E CA 1.679 58.206 56.400 0.212 0.000 0.800 119 E CB -0.243 29.523 29.700 0.111 0.000 0.752 119 E HN 0.604 nan 8.360 nan 0.000 0.447 120 T N 0.633 115.291 114.554 0.173 0.000 2.746 120 T HA -0.124 4.230 4.350 0.006 0.000 0.267 120 T C 2.029 176.830 174.700 0.167 0.000 1.039 120 T CA 1.181 63.372 62.100 0.151 0.000 1.142 120 T CB -0.349 68.583 68.868 0.107 0.000 0.866 120 T HN 0.008 nan 8.240 nan 0.000 0.444 121 V N 0.764 120.780 119.914 0.171 0.000 2.324 121 V HA -0.198 3.926 4.120 0.006 0.000 0.250 121 V C 2.111 178.306 176.094 0.170 0.000 1.060 121 V CA 1.554 63.946 62.300 0.153 0.000 1.042 121 V CB -0.662 31.242 31.823 0.134 0.000 0.650 121 V HN 0.664 nan 8.190 nan 0.000 0.450 122 W N 1.210 122.554 121.300 0.074 0.000 2.354 122 W HA -0.157 4.506 4.660 0.006 0.000 0.315 122 W C 2.676 179.229 176.519 0.057 0.000 1.206 122 W CA 1.783 59.179 57.345 0.085 0.000 1.290 122 W CB -0.393 29.147 29.460 0.133 0.000 1.152 122 W HN 0.194 nan 8.180 nan 0.000 0.489 123 R N 0.323 121.004 120.500 0.301 0.000 2.133 123 R HA -0.240 4.103 4.340 0.006 0.000 0.247 123 R C 2.149 178.453 176.300 0.007 0.000 1.151 123 R CA 2.043 58.238 56.100 0.159 0.000 0.971 123 R CB -0.898 29.485 30.300 0.138 0.000 0.866 123 R HN 0.445 nan 8.270 nan 0.000 0.447 124 Q N 0.134 119.952 119.800 0.031 0.000 2.046 124 Q HA -0.061 4.283 4.340 0.006 0.000 0.200 124 Q C 2.164 178.163 176.000 -0.003 0.000 0.975 124 Q CA 1.590 57.402 55.803 0.015 0.000 0.836 124 Q CB -0.173 28.666 28.738 0.169 0.000 0.896 124 Q HN 0.389 nan 8.270 nan 0.000 0.428 125 A N 0.453 123.262 122.820 -0.018 0.000 2.178 125 A HA -0.218 4.105 4.320 0.006 0.000 0.218 125 A C 1.769 179.248 177.584 -0.175 0.000 1.157 125 A CA 1.527 53.514 52.037 -0.083 0.000 0.689 125 A CB -0.291 18.561 19.000 -0.246 0.000 0.787 125 A HN 0.338 nan 8.150 nan 0.000 0.465 126 E N 0.033 120.117 120.200 -0.194 0.000 2.060 126 E HA -0.076 4.277 4.350 0.006 0.000 0.189 126 E C 1.995 178.500 176.600 -0.159 0.000 0.974 126 E CA 1.185 57.497 56.400 -0.147 0.000 0.808 126 E CB -0.159 29.526 29.700 -0.026 0.000 0.768 126 E HN 0.514 nan 8.360 nan 0.000 0.453 127 K N -0.715 119.514 120.400 -0.284 0.000 2.211 127 K HA -0.160 4.164 4.320 0.006 0.000 0.204 127 K C 0.494 176.816 176.600 -0.463 0.000 1.047 127 K CA 1.216 57.240 56.287 -0.439 0.000 0.935 127 K CB -0.003 32.078 32.500 -0.698 0.000 0.728 127 K HN 0.263 nan 8.250 nan 0.000 0.452 128 Y N 0.324 120.595 120.300 -0.048 0.000 2.555 128 Y HA 0.194 4.747 4.550 0.006 0.000 0.259 128 Y C 0.350 176.215 175.900 -0.058 0.000 1.179 128 Y CA -0.535 57.536 58.100 -0.049 0.000 1.230 128 Y CB 0.640 39.069 38.460 -0.051 0.000 1.146 128 Y HN -0.039 nan 8.280 nan 0.000 0.526 129 K N 0.618 121.024 120.400 0.011 0.000 3.088 129 K HA -0.187 4.137 4.320 0.006 0.000 0.273 129 K C -1.124 175.464 176.600 -0.021 0.000 1.111 129 K CA 0.548 56.828 56.287 -0.012 0.000 0.803 129 K CB -1.861 30.640 32.500 0.002 0.000 1.226 129 K HN 0.195 nan 8.250 nan 0.000 0.485 130 V N 2.158 122.054 119.914 -0.029 0.000 2.390 130 V HA 0.118 4.242 4.120 0.006 0.000 0.260 130 V C -1.748 174.286 176.094 -0.100 0.000 1.043 130 V CA -0.917 61.351 62.300 -0.053 0.000 1.047 130 V CB 0.215 32.011 31.823 -0.046 0.000 1.066 130 V HN 0.229 nan 8.190 nan 0.000 0.481 131 P HA 0.060 nan 4.420 nan 0.000 0.263 131 P C -0.068 177.184 177.300 -0.080 0.000 1.168 131 P CA 0.568 63.627 63.100 -0.068 0.000 0.759 131 P CB 0.354 32.027 31.700 -0.044 0.000 0.782 132 R N 2.765 123.220 120.500 -0.074 0.000 2.766 132 R HA 0.824 5.168 4.340 0.006 0.000 0.270 132 R C -0.798 175.524 176.300 0.037 0.000 1.035 132 R CA -1.054 55.010 56.100 -0.060 0.000 0.911 132 R CB 1.240 31.430 30.300 -0.184 0.000 1.243 132 R HN 0.421 nan 8.270 nan 0.000 0.460 133 I N -3.063 117.571 120.570 0.106 0.000 3.343 133 I HA 0.943 5.117 4.170 0.006 0.000 0.315 133 I C -1.286 175.008 176.117 0.295 0.000 1.153 133 I CA -1.441 60.008 61.300 0.248 0.000 0.952 133 I CB 2.436 40.689 38.000 0.422 0.000 1.287 133 I HN 0.834 nan 8.210 nan 0.000 0.472 134 A N 1.441 124.503 122.820 0.403 0.000 2.475 134 A HA 0.789 5.113 4.320 0.006 0.000 0.301 134 A C -1.873 176.023 177.584 0.520 0.000 1.059 134 A CA -0.336 51.964 52.037 0.438 0.000 0.710 134 A CB 1.581 20.934 19.000 0.589 0.000 1.288 134 A HN 0.628 nan 8.150 nan 0.000 0.408 135 F N 2.124 122.212 119.950 0.229 0.000 2.444 135 F HA 0.633 5.164 4.527 0.006 0.000 0.342 135 F C 0.419 176.333 175.800 0.190 0.000 1.121 135 F CA -1.142 56.973 58.000 0.191 0.000 0.997 135 F CB 1.795 40.850 39.000 0.091 0.000 1.130 135 F HN 0.692 nan 8.300 nan 0.000 0.454 136 A N 6.605 129.328 122.820 -0.162 0.000 2.923 136 A HA 0.224 4.547 4.320 0.006 0.000 0.306 136 A C 0.586 177.836 177.584 -0.557 0.000 1.542 136 A CA -0.422 51.473 52.037 -0.235 0.000 1.225 136 A CB -0.903 17.964 19.000 -0.221 0.000 1.147 136 A HN 0.846 nan 8.150 nan 0.000 0.542 137 N N 1.058 119.467 118.700 -0.485 0.000 2.240 137 N HA -0.024 4.719 4.740 0.006 0.000 0.250 137 N C 0.063 175.420 175.510 -0.255 0.000 1.316 137 N CA 0.334 53.114 53.050 -0.450 0.000 0.894 137 N CB 0.100 38.520 38.487 -0.111 0.000 1.101 137 N HN 0.568 nan 8.380 nan 0.000 0.491 138 K N -0.064 120.261 120.400 -0.125 0.000 3.196 138 K HA -0.219 4.105 4.320 0.006 0.000 0.261 138 K C 0.227 176.747 176.600 -0.133 0.000 0.872 138 K CA 0.145 56.393 56.287 -0.066 0.000 0.645 138 K CB -0.947 31.534 32.500 -0.031 0.000 1.433 138 K HN 0.369 nan 8.250 nan 0.000 0.471 139 M N 1.832 121.291 119.600 -0.236 0.000 3.484 139 M HA -0.031 4.452 4.480 0.006 0.000 0.196 139 M C 0.250 176.230 176.300 -0.533 0.000 1.359 139 M CA 0.534 55.540 55.300 -0.490 0.000 1.510 139 M CB -0.387 31.741 32.600 -0.787 0.000 1.284 139 M HN 0.322 nan 8.290 nan 0.000 0.463 140 D N -1.936 118.373 120.400 -0.152 0.000 2.559 140 D HA -0.006 4.638 4.640 0.006 0.000 0.431 140 D C -0.181 176.138 176.300 0.032 0.000 1.221 140 D CA -0.178 53.835 54.000 0.022 0.000 1.007 140 D CB -0.275 40.702 40.800 0.296 0.000 1.539 140 D HN 0.375 nan 8.370 nan 0.000 0.407 141 K N 1.892 122.288 120.400 -0.008 0.000 2.174 141 K HA 0.263 4.586 4.320 0.006 0.000 0.275 141 K C 1.615 178.212 176.600 -0.006 0.000 1.015 141 K CA 0.467 56.757 56.287 0.005 0.000 0.933 141 K CB 1.419 33.919 32.500 0.000 0.000 1.025 141 K HN -0.006 nan 8.250 nan 0.000 0.463 142 T N 1.519 116.078 114.554 0.009 0.000 2.522 142 T HA -0.311 4.043 4.350 0.006 0.000 0.253 142 T C 1.870 176.568 174.700 -0.003 0.000 1.218 142 T CA 1.870 63.974 62.100 0.008 0.000 1.155 142 T CB -1.572 67.304 68.868 0.013 0.000 0.855 142 T HN 0.828 nan 8.240 nan 0.000 0.435 143 G N 2.780 111.577 108.800 -0.005 0.000 2.517 143 G HA2 0.068 4.031 3.960 0.006 0.000 0.222 143 G HA3 0.068 4.031 3.960 0.006 0.000 0.222 143 G C 0.890 175.773 174.900 -0.027 0.000 1.109 143 G CA 0.905 45.999 45.100 -0.010 0.000 0.746 143 G HN 1.424 nan 8.290 nan 0.000 0.576 144 A N 0.304 123.093 122.820 -0.050 0.000 2.494 144 A HA 0.178 4.502 4.320 0.006 0.000 0.291 144 A C -0.032 177.496 177.584 -0.093 0.000 0.951 144 A CA 1.309 53.288 52.037 -0.097 0.000 1.099 144 A CB -0.446 18.471 19.000 -0.138 0.000 0.783 144 A HN 0.363 nan 8.150 nan 0.000 0.433 145 D N 2.307 122.642 120.400 -0.108 0.000 2.470 145 D HA 0.288 4.931 4.640 0.006 0.000 0.233 145 D C 0.789 176.976 176.300 -0.187 0.000 1.372 145 D CA -0.577 53.369 54.000 -0.090 0.000 0.994 145 D CB 0.520 41.326 40.800 0.010 0.000 1.377 145 D HN 0.330 nan 8.370 nan 0.000 0.586 146 L N 3.119 124.116 121.223 -0.378 0.000 1.978 146 L HA -0.185 4.158 4.340 0.006 0.000 0.218 146 L C 1.314 177.894 176.870 -0.484 0.000 1.075 146 L CA 1.792 56.278 54.840 -0.590 0.000 0.767 146 L CB -0.072 41.353 42.059 -1.056 0.000 0.890 146 L HN 0.602 nan 8.230 nan 0.000 0.434 147 W N -0.789 120.447 121.300 -0.106 0.000 2.342 147 W HA -0.237 4.426 4.660 0.005 0.000 0.297 147 W C 2.276 178.737 176.519 -0.097 0.000 1.213 147 W CA 0.251 57.540 57.345 -0.094 0.000 1.251 147 W CB -0.663 28.759 29.460 -0.063 0.000 1.136 147 W HN 0.208 nan 8.180 nan 0.000 0.526 148 L N 0.775 122.060 121.223 0.103 0.000 2.081 148 L HA -0.193 4.151 4.340 0.006 0.000 0.212 148 L C 2.035 178.866 176.870 -0.064 0.000 1.080 148 L CA 1.753 56.604 54.840 0.019 0.000 0.754 148 L CB -1.179 40.878 42.059 -0.003 0.000 0.893 148 L HN -0.071 nan 8.230 nan 0.000 0.433 149 V N -0.037 119.802 119.914 -0.126 0.000 2.221 149 V HA -0.297 3.827 4.120 0.006 0.000 0.240 149 V C 2.540 178.488 176.094 -0.242 0.000 1.041 149 V CA 1.931 64.091 62.300 -0.234 0.000 0.991 149 V CB -0.714 30.953 31.823 -0.260 0.000 0.634 149 V HN 0.357 nan 8.190 nan 0.000 0.450 150 I N -0.023 120.442 120.570 -0.175 0.000 2.143 150 I HA -0.345 3.829 4.170 0.006 0.000 0.245 150 I C 2.650 178.725 176.117 -0.071 0.000 1.068 150 I CA 2.203 63.440 61.300 -0.106 0.000 1.326 150 I CB -1.234 36.786 38.000 0.033 0.000 1.028 150 I HN 0.312 nan 8.210 nan 0.000 0.412 151 R N 1.244 121.737 120.500 -0.012 0.000 2.103 151 R HA -0.188 4.156 4.340 0.006 0.000 0.234 151 R C 2.629 178.878 176.300 -0.085 0.000 1.132 151 R CA 2.897 58.988 56.100 -0.016 0.000 0.925 151 R CB -0.997 29.311 30.300 0.013 0.000 0.842 151 R HN 0.625 nan 8.270 nan 0.000 0.430 152 T N -1.580 112.900 114.554 -0.124 0.000 2.720 152 T HA -0.212 4.141 4.350 0.006 0.000 0.268 152 T C 2.039 176.591 174.700 -0.246 0.000 1.037 152 T CA 1.771 63.771 62.100 -0.167 0.000 1.144 152 T CB -0.320 68.442 68.868 -0.177 0.000 0.864 152 T HN 0.178 nan 8.240 nan 0.000 0.444 153 M N 0.728 120.123 119.600 -0.342 0.000 2.117 153 M HA -0.125 4.358 4.480 0.006 0.000 0.262 153 M C 2.801 178.910 176.300 -0.318 0.000 1.065 153 M CA 1.913 56.941 55.300 -0.453 0.000 1.114 153 M CB -0.393 31.904 32.600 -0.506 0.000 1.361 153 M HN 0.375 nan 8.290 nan 0.000 0.408 154 Q N -0.143 119.536 119.800 -0.201 0.000 2.079 154 Q HA -0.227 4.117 4.340 0.006 0.000 0.200 154 Q C 1.785 177.714 176.000 -0.118 0.000 0.974 154 Q CA 1.642 57.368 55.803 -0.128 0.000 0.840 154 Q CB 0.168 28.864 28.738 -0.070 0.000 0.898 154 Q HN 0.327 nan 8.270 nan 0.000 0.430 155 E N 0.157 120.285 120.200 -0.121 0.000 2.005 155 E HA -0.126 4.227 4.350 0.006 0.000 0.191 155 E C 1.905 178.437 176.600 -0.113 0.000 0.987 155 E CA 1.477 57.817 56.400 -0.101 0.000 0.814 155 E CB 0.040 29.689 29.700 -0.085 0.000 0.772 155 E HN 0.198 nan 8.360 nan 0.000 0.453 156 R N -0.352 120.067 120.500 -0.136 0.000 2.073 156 R HA -0.044 4.300 4.340 0.006 0.000 0.229 156 R C 2.158 178.362 176.300 -0.159 0.000 1.120 156 R CA 0.995 57.017 56.100 -0.130 0.000 0.967 156 R CB -0.337 29.890 30.300 -0.122 0.000 0.862 156 R HN 0.224 nan 8.270 nan 0.000 0.436 157 L N -0.569 120.496 121.223 -0.264 0.000 2.202 157 L HA 0.210 4.553 4.340 0.006 0.000 0.205 157 L C 1.099 177.844 176.870 -0.208 0.000 1.083 157 L CA 1.396 56.021 54.840 -0.358 0.000 0.790 157 L CB -0.807 40.742 42.059 -0.850 0.000 0.942 157 L HN 0.495 nan 8.230 nan 0.000 0.452 158 G N -0.017 108.671 108.800 -0.187 0.000 2.368 158 G HA2 0.040 4.004 3.960 0.006 0.000 0.290 158 G HA3 0.040 4.004 3.960 0.006 0.000 0.290 158 G C 0.119 174.996 174.900 -0.039 0.000 1.098 158 G CA 0.244 45.290 45.100 -0.089 0.000 1.073 158 G HN 0.644 nan 8.290 nan 0.000 0.511 159 A N 0.110 122.889 122.820 -0.068 0.000 2.386 159 A HA 0.928 5.251 4.320 0.006 0.000 0.308 159 A C 0.446 178.046 177.584 0.028 0.000 1.128 159 A CA -0.441 51.626 52.037 0.050 0.000 0.789 159 A CB 1.150 20.235 19.000 0.141 0.000 1.325 159 A HN 0.938 nan 8.150 nan 0.000 0.437 160 R N 1.772 122.318 120.500 0.078 0.000 3.070 160 R HA 0.277 4.620 4.340 0.006 0.000 0.252 160 R C -2.394 173.941 176.300 0.060 0.000 1.370 160 R CA -1.695 54.441 56.100 0.060 0.000 1.482 160 R CB 0.141 30.491 30.300 0.082 0.000 1.220 160 R HN 0.504 nan 8.270 nan 0.000 0.622 161 P HA -0.039 nan 4.420 nan 0.000 0.267 161 P C -0.142 177.161 177.300 0.005 0.000 1.209 161 P CA 0.103 63.211 63.100 0.013 0.000 0.763 161 P CB 1.360 33.043 31.700 -0.028 0.000 0.816 162 V N 4.367 124.264 119.914 -0.028 0.000 3.170 162 V HA 0.198 4.321 4.120 0.006 0.000 0.309 162 V C 0.590 176.635 176.094 -0.082 0.000 1.071 162 V CA -0.460 61.818 62.300 -0.037 0.000 1.063 162 V CB 1.853 33.632 31.823 -0.073 0.000 1.123 162 V HN 0.277 nan 8.190 nan 0.000 0.464 163 V N 3.795 123.680 119.914 -0.049 0.000 2.289 163 V HA 0.185 4.309 4.120 0.006 0.000 0.272 163 V C 0.655 176.690 176.094 -0.099 0.000 1.026 163 V CA -0.350 61.894 62.300 -0.094 0.000 0.807 163 V CB 1.166 32.976 31.823 -0.023 0.000 1.044 163 V HN 0.760 nan 8.190 nan 0.000 0.443 164 M N 1.879 121.348 119.600 -0.218 0.000 2.200 164 M HA 0.078 4.562 4.480 0.006 0.000 0.265 164 M C 0.796 177.086 176.300 -0.017 0.000 1.066 164 M CA 1.258 56.464 55.300 -0.158 0.000 1.127 164 M CB -0.527 31.800 32.600 -0.454 0.000 1.379 164 M HN 0.816 nan 8.290 nan 0.000 0.420 165 Q N -0.335 119.429 119.800 -0.060 0.000 2.416 165 Q HA 0.700 5.044 4.340 0.006 0.000 0.281 165 Q C -1.642 174.309 176.000 -0.082 0.000 1.067 165 Q CA -0.933 54.881 55.803 0.017 0.000 0.809 165 Q CB 2.206 31.033 28.738 0.149 0.000 1.418 165 Q HN -0.013 nan 8.270 nan 0.000 0.411 166 L N 2.276 123.473 121.223 -0.044 0.000 2.346 166 L HA 0.637 4.980 4.340 0.006 0.000 0.276 166 L C -2.488 174.348 176.870 -0.056 0.000 1.006 166 L CA -1.981 52.804 54.840 -0.092 0.000 0.817 166 L CB 1.912 43.969 42.059 -0.003 0.000 1.272 166 L HN 0.605 nan 8.230 nan 0.000 0.421 167 P HA 0.321 nan 4.420 nan 0.000 0.282 167 P C -0.617 176.624 177.300 -0.098 0.000 1.249 167 P CA -0.323 62.782 63.100 0.008 0.000 0.806 167 P CB 1.450 33.108 31.700 -0.070 0.000 0.984 168 I N 0.910 121.413 120.570 -0.112 0.000 2.566 168 I HA 0.485 4.659 4.170 0.006 0.000 0.303 168 I C 0.938 177.070 176.117 0.025 0.000 0.983 168 I CA -0.003 61.077 61.300 -0.366 0.000 1.235 168 I CB 1.065 38.861 38.000 -0.341 0.000 1.386 168 I HN 0.632 nan 8.210 nan 0.000 0.494 169 G N 4.141 113.016 108.800 0.125 0.000 2.757 169 G HA2 -0.225 3.739 3.960 0.006 0.000 0.686 169 G HA3 -0.225 3.739 3.960 0.006 0.000 0.686 169 G C -0.683 174.342 174.900 0.208 0.000 1.452 169 G CA -0.609 44.612 45.100 0.202 0.000 0.922 169 G HN 0.872 nan 8.290 nan 0.000 0.588 170 R N 1.580 122.181 120.500 0.169 0.000 2.494 170 R HA 0.523 4.867 4.340 0.006 0.000 0.305 170 R C 1.644 177.995 176.300 0.085 0.000 0.959 170 R CA 0.418 56.583 56.100 0.108 0.000 0.864 170 R CB 0.817 31.177 30.300 0.101 0.000 1.159 170 R HN 1.206 nan 8.270 nan 0.000 0.446 171 E N 2.718 122.926 120.200 0.013 0.000 3.824 171 E HA -0.414 3.939 4.350 0.006 0.000 0.348 171 E C -0.344 176.313 176.600 0.094 0.000 1.411 171 E CA 2.466 58.870 56.400 0.008 0.000 1.798 171 E CB -1.533 28.166 29.700 -0.002 0.000 1.612 171 E HN 0.856 nan 8.360 nan 0.000 0.300 172 D N 0.709 121.161 120.400 0.087 0.000 2.434 172 D HA 0.098 4.742 4.640 0.006 0.000 0.232 172 D C 0.714 177.082 176.300 0.113 0.000 1.166 172 D CA 0.847 54.907 54.000 0.100 0.000 0.830 172 D CB 0.613 41.454 40.800 0.069 0.000 0.960 172 D HN 0.379 nan 8.370 nan 0.000 0.497 173 T N -0.524 114.117 114.554 0.145 0.000 2.980 173 T HA 0.034 4.388 4.350 0.006 0.000 0.252 173 T C 0.357 175.174 174.700 0.196 0.000 0.962 173 T CA -0.579 61.605 62.100 0.141 0.000 0.932 173 T CB -0.153 68.790 68.868 0.126 0.000 1.188 173 T HN 0.120 nan 8.240 nan 0.000 0.500 174 F N 4.486 124.462 119.950 0.042 0.000 2.016 174 F HA -0.118 4.412 4.527 0.006 0.000 0.321 174 F C 0.848 176.680 175.800 0.054 0.000 1.075 174 F CA -0.431 57.591 58.000 0.037 0.000 0.748 174 F CB -0.831 38.189 39.000 0.033 0.000 0.653 174 F HN 0.030 nan 8.300 nan 0.000 0.471 175 S N 3.334 119.035 115.700 0.002 0.000 2.836 175 S HA 0.467 4.940 4.470 0.006 0.000 0.164 175 S C 1.336 175.788 174.600 -0.247 0.000 0.714 175 S CA 0.002 58.128 58.200 -0.123 0.000 0.906 175 S CB -0.990 62.190 63.200 -0.034 0.000 0.702 175 S HN 0.732 nan 8.310 nan 0.000 0.571 176 G N 0.915 109.601 108.800 -0.189 0.000 2.647 176 G HA2 0.505 4.469 3.960 0.006 0.000 0.271 176 G HA3 0.505 4.469 3.960 0.006 0.000 0.271 176 G C -0.727 174.048 174.900 -0.207 0.000 1.300 176 G CA -0.231 44.701 45.100 -0.280 0.000 0.997 176 G HN 0.443 nan 8.290 nan 0.000 0.533 177 I N -0.152 120.307 120.570 -0.185 0.000 2.649 177 I HA 0.192 4.366 4.170 0.006 0.000 0.289 177 I C -0.831 175.279 176.117 -0.011 0.000 1.222 177 I CA -0.620 60.682 61.300 0.003 0.000 1.046 177 I CB 2.276 40.355 38.000 0.132 0.000 1.272 177 I HN 0.168 nan 8.210 nan 0.000 0.425 178 I N 4.068 124.626 120.570 -0.019 0.000 2.315 178 I HA 0.184 4.357 4.170 0.006 0.000 0.291 178 I C -0.217 175.939 176.117 0.065 0.000 1.006 178 I CA -0.151 61.132 61.300 -0.027 0.000 1.265 178 I CB 1.234 39.206 38.000 -0.047 0.000 1.387 178 I HN 0.559 nan 8.210 nan 0.000 0.475 179 D N 6.109 126.560 120.400 0.085 0.000 2.380 179 D HA 0.176 4.819 4.640 0.006 0.000 0.230 179 D C 0.940 177.315 176.300 0.125 0.000 1.154 179 D CA -0.524 53.578 54.000 0.170 0.000 0.859 179 D CB 1.309 42.267 40.800 0.263 0.000 1.045 179 D HN 0.387 nan 8.370 nan 0.000 0.495 180 V N 2.676 122.681 119.914 0.151 0.000 3.646 180 V HA 0.087 4.210 4.120 0.006 0.000 0.277 180 V C 1.200 177.464 176.094 0.282 0.000 1.274 180 V CA 0.156 62.572 62.300 0.192 0.000 1.164 180 V CB -0.259 31.701 31.823 0.228 0.000 0.926 180 V HN 0.506 nan 8.190 nan 0.000 0.442 181 L N 0.741 122.110 121.223 0.243 0.000 2.316 181 L HA 0.411 4.755 4.340 0.006 0.000 0.207 181 L C 2.330 179.332 176.870 0.220 0.000 1.070 181 L CA 1.497 56.502 54.840 0.276 0.000 0.820 181 L CB -0.438 41.768 42.059 0.245 0.000 0.992 181 L HN 0.238 nan 8.230 nan 0.000 0.466 182 R N -1.320 119.269 120.500 0.147 0.000 2.307 182 R HA 0.300 4.644 4.340 0.006 0.000 0.200 182 R C -0.378 175.923 176.300 0.001 0.000 0.893 182 R CA -0.125 56.025 56.100 0.083 0.000 1.042 182 R CB 0.386 30.748 30.300 0.103 0.000 1.059 182 R HN 0.085 nan 8.270 nan 0.000 0.530 183 M N 2.086 121.683 119.600 -0.005 0.000 3.900 183 M HA -0.150 4.334 4.480 0.006 0.000 0.160 183 M C -1.441 174.813 176.300 -0.077 0.000 1.503 183 M CA 1.218 56.481 55.300 -0.061 0.000 1.051 183 M CB -1.632 30.881 32.600 -0.143 0.000 1.334 183 M HN 0.309 nan 8.290 nan 0.000 0.338 184 K N 0.092 120.424 120.400 -0.113 0.000 2.610 184 K HA 0.890 5.214 4.320 0.006 0.000 0.267 184 K C -0.885 175.475 176.600 -0.401 0.000 0.943 184 K CA -0.555 55.589 56.287 -0.238 0.000 0.862 184 K CB 1.539 33.882 32.500 -0.262 0.000 1.376 184 K HN 0.435 nan 8.250 nan 0.000 0.412 185 A N 1.551 124.112 122.820 -0.431 0.000 2.256 185 A HA 0.754 5.077 4.320 0.006 0.000 0.318 185 A C -1.516 175.623 177.584 -0.741 0.000 1.103 185 A CA -0.593 51.173 52.037 -0.452 0.000 0.860 185 A CB 0.395 19.241 19.000 -0.257 0.000 1.182 185 A HN 0.600 nan 8.150 nan 0.000 0.501 186 Y N -0.209 119.956 120.300 -0.226 0.000 2.445 186 Y HA 0.348 4.902 4.550 0.007 0.000 0.332 186 Y C 0.556 176.079 175.900 -0.628 0.000 1.037 186 Y CA -0.536 57.340 58.100 -0.372 0.000 1.296 186 Y CB 1.862 40.088 38.460 -0.390 0.000 1.099 186 Y HN 0.553 nan 8.280 nan 0.000 0.496 187 T N 4.431 118.814 114.554 -0.285 0.000 2.992 187 T HA 0.237 4.591 4.350 0.006 0.000 0.299 187 T C -0.476 174.114 174.700 -0.183 0.000 1.027 187 T CA -0.258 61.682 62.100 -0.267 0.000 1.001 187 T CB -0.701 68.093 68.868 -0.123 0.000 1.005 187 T HN 0.250 nan 8.240 nan 0.000 0.599 188 Y N 2.946 123.216 120.300 -0.051 0.000 2.770 188 Y HA 0.227 4.781 4.550 0.006 0.000 0.342 188 Y C 1.728 177.601 175.900 -0.045 0.000 1.221 188 Y CA -0.260 57.805 58.100 -0.058 0.000 1.560 188 Y CB -0.016 38.370 38.460 -0.124 0.000 1.213 188 Y HN 0.694 nan 8.280 nan 0.000 0.525 189 G N 2.625 111.513 108.800 0.148 0.000 2.625 189 G HA2 -0.029 3.935 3.960 0.006 0.000 0.214 189 G HA3 -0.029 3.935 3.960 0.006 0.000 0.214 189 G C 0.090 175.033 174.900 0.071 0.000 1.132 189 G CA 0.741 45.892 45.100 0.084 0.000 0.782 189 G HN 0.810 nan 8.290 nan 0.000 0.538 190 N N -2.284 116.463 118.700 0.078 0.000 3.717 190 N HA 0.036 4.779 4.740 0.006 0.000 0.239 190 N C -1.317 174.218 175.510 0.041 0.000 1.388 190 N CA -0.727 52.355 53.050 0.053 0.000 0.828 190 N CB 0.031 38.548 38.487 0.050 0.000 1.468 190 N HN -0.213 nan 8.380 nan 0.000 0.445 191 D N -0.057 120.365 120.400 0.037 0.000 2.504 191 D HA 0.258 4.901 4.640 0.006 0.000 0.243 191 D C 0.562 176.890 176.300 0.047 0.000 1.203 191 D CA 0.210 54.230 54.000 0.034 0.000 0.847 191 D CB -0.106 40.717 40.800 0.039 0.000 0.973 191 D HN 0.437 nan 8.370 nan 0.000 0.490 192 L N -1.411 119.845 121.223 0.056 0.000 3.087 192 L HA 0.399 4.742 4.340 0.006 0.000 0.169 192 L C 1.568 178.514 176.870 0.128 0.000 1.276 192 L CA 0.306 55.196 54.840 0.082 0.000 0.865 192 L CB 0.117 42.217 42.059 0.068 0.000 1.368 192 L HN 0.166 nan 8.230 nan 0.000 0.548 193 G N -0.275 108.594 108.800 0.116 0.000 2.456 193 G HA2 -0.175 3.789 3.960 0.006 0.000 0.208 193 G HA3 -0.175 3.789 3.960 0.006 0.000 0.208 193 G C 0.643 175.628 174.900 0.142 0.000 1.004 193 G CA 0.242 45.436 45.100 0.156 0.000 0.791 193 G HN 0.284 nan 8.290 nan 0.000 0.537 194 T N -2.666 111.954 114.554 0.110 0.000 3.144 194 T HA 0.446 4.799 4.350 0.006 0.000 0.249 194 T C 0.095 174.847 174.700 0.087 0.000 1.089 194 T CA 0.734 62.890 62.100 0.093 0.000 0.989 194 T CB 0.904 69.816 68.868 0.073 0.000 0.992 194 T HN 0.209 nan 8.240 nan 0.000 0.540 195 D N 0.387 120.847 120.400 0.100 0.000 2.886 195 D HA 0.472 5.116 4.640 0.006 0.000 0.216 195 D C -1.699 174.688 176.300 0.145 0.000 1.256 195 D CA -0.606 53.456 54.000 0.103 0.000 0.844 195 D CB 2.140 42.991 40.800 0.085 0.000 1.669 195 D HN 0.380 nan 8.370 nan 0.000 0.513 196 I N 1.435 122.090 120.570 0.142 0.000 2.750 196 I HA 0.438 4.612 4.170 0.006 0.000 0.283 196 I C -2.072 174.124 176.117 0.132 0.000 1.464 196 I CA -0.471 60.939 61.300 0.184 0.000 1.093 196 I CB 0.877 39.024 38.000 0.245 0.000 1.417 196 I HN 0.216 nan 8.210 nan 0.000 0.424 197 R N 5.721 126.281 120.500 0.100 0.000 2.476 197 R HA 0.464 4.807 4.340 0.006 0.000 0.305 197 R C -0.922 175.411 176.300 0.054 0.000 0.965 197 R CA -0.694 55.450 56.100 0.074 0.000 0.867 197 R CB 1.787 32.112 30.300 0.041 0.000 1.176 197 R HN 0.527 nan 8.270 nan 0.000 0.447 198 E N 3.657 123.903 120.200 0.076 0.000 2.413 198 E HA 0.155 4.509 4.350 0.006 0.000 0.263 198 E C 0.133 176.683 176.600 -0.084 0.000 1.015 198 E CA 0.332 56.718 56.400 -0.023 0.000 0.916 198 E CB 0.716 30.425 29.700 0.015 0.000 0.947 198 E HN 0.525 nan 8.360 nan 0.000 0.440 199 I N -0.615 119.854 120.570 -0.168 0.000 2.994 199 I HA 0.545 4.719 4.170 0.006 0.000 0.306 199 I C -2.771 173.267 176.117 -0.131 0.000 1.195 199 I CA -2.937 58.294 61.300 -0.116 0.000 1.001 199 I CB 2.598 40.543 38.000 -0.091 0.000 1.244 199 I HN 0.214 nan 8.210 nan 0.000 0.437 200 P HA 0.316 nan 4.420 nan 0.000 0.280 200 P C -0.330 176.940 177.300 -0.051 0.000 1.244 200 P CA -0.046 63.017 63.100 -0.061 0.000 0.784 200 P CB 1.154 32.834 31.700 -0.033 0.000 0.913 201 I N 5.837 126.380 120.570 -0.044 0.000 2.821 201 I HA -0.050 4.123 4.170 0.006 0.000 0.294 201 I C -1.358 174.778 176.117 0.030 0.000 1.210 201 I CA -0.695 60.597 61.300 -0.013 0.000 1.430 201 I CB -0.670 37.341 38.000 0.019 0.000 1.356 201 I HN 0.263 nan 8.210 nan 0.000 0.563 202 P HA 0.016 nan 4.420 nan 0.000 0.267 202 P C 0.112 177.489 177.300 0.128 0.000 1.205 202 P CA -0.136 63.017 63.100 0.088 0.000 0.765 202 P CB 0.614 32.384 31.700 0.117 0.000 0.828 203 E N 1.861 122.109 120.200 0.080 0.000 2.393 203 E HA -0.211 4.143 4.350 0.006 0.000 0.201 203 E C 0.795 177.429 176.600 0.056 0.000 1.025 203 E CA 1.191 57.629 56.400 0.063 0.000 0.856 203 E CB -0.067 29.654 29.700 0.034 0.000 0.771 203 E HN 0.555 nan 8.360 nan 0.000 0.526 204 E N -0.546 119.695 120.200 0.068 0.000 2.472 204 E HA -0.117 4.237 4.350 0.006 0.000 0.200 204 E C 0.155 176.604 176.600 -0.251 0.000 1.046 204 E CA 0.782 57.139 56.400 -0.073 0.000 0.871 204 E CB 0.016 29.675 29.700 -0.069 0.000 0.806 204 E HN 0.397 nan 8.360 nan 0.000 0.533 205 Y N -1.686 118.641 120.300 0.046 0.000 2.768 205 Y HA 0.165 4.718 4.550 0.005 0.000 0.249 205 Y C 0.984 176.921 175.900 0.062 0.000 1.146 205 Y CA -0.434 57.705 58.100 0.065 0.000 1.171 205 Y CB 0.523 39.023 38.460 0.067 0.000 1.249 205 Y HN -0.000 nan 8.280 nan 0.000 0.567 206 L N 0.539 121.852 121.223 0.150 0.000 2.005 206 L HA -0.122 4.221 4.340 0.006 0.000 0.207 206 L C 1.548 178.478 176.870 0.099 0.000 1.072 206 L CA 1.991 56.894 54.840 0.104 0.000 0.744 206 L CB -0.637 41.459 42.059 0.063 0.000 0.895 206 L HN 0.222 nan 8.230 nan 0.000 0.433 207 D N -0.971 119.474 120.400 0.075 0.000 2.084 207 D HA -0.241 4.403 4.640 0.006 0.000 0.194 207 D C 2.054 178.414 176.300 0.101 0.000 0.990 207 D CA 1.251 55.290 54.000 0.065 0.000 0.826 207 D CB -0.098 40.720 40.800 0.030 0.000 0.971 207 D HN 0.405 nan 8.370 nan 0.000 0.453 208 Q N 0.487 120.371 119.800 0.140 0.000 2.077 208 Q HA -0.214 4.130 4.340 0.006 0.000 0.206 208 Q C 2.000 178.214 176.000 0.357 0.000 0.989 208 Q CA 1.949 57.899 55.803 0.244 0.000 0.853 208 Q CB -0.081 28.834 28.738 0.295 0.000 0.907 208 Q HN 0.211 nan 8.270 nan 0.000 0.418 209 A N 1.199 124.201 122.820 0.303 0.000 1.834 209 A HA -0.254 4.069 4.320 0.006 0.000 0.216 209 A C 2.103 179.842 177.584 0.258 0.000 1.203 209 A CA 1.775 53.983 52.037 0.285 0.000 0.621 209 A CB -0.903 18.213 19.000 0.193 0.000 0.841 209 A HN 0.486 nan 8.150 nan 0.000 0.446 210 R N -0.216 120.389 120.500 0.175 0.000 2.185 210 R HA -0.230 4.114 4.340 0.006 0.000 0.247 210 R C 2.139 178.526 176.300 0.144 0.000 1.159 210 R CA 1.936 58.129 56.100 0.156 0.000 0.988 210 R CB -0.243 30.115 30.300 0.097 0.000 0.871 210 R HN 0.796 nan 8.270 nan 0.000 0.458 211 E N -0.811 119.434 120.200 0.076 0.000 2.028 211 E HA -0.202 4.152 4.350 0.006 0.000 0.190 211 E C 1.504 178.011 176.600 -0.155 0.000 0.984 211 E CA 1.185 57.532 56.400 -0.088 0.000 0.800 211 E CB -0.167 29.387 29.700 -0.243 0.000 0.758 211 E HN 0.416 nan 8.360 nan 0.000 0.448 212 Y N -0.284 120.086 120.300 0.117 0.000 2.274 212 Y HA -0.190 4.363 4.550 0.005 0.000 0.290 212 Y C 2.368 178.324 175.900 0.093 0.000 1.145 212 Y CA 1.737 59.906 58.100 0.115 0.000 1.203 212 Y CB -0.638 37.922 38.460 0.167 0.000 0.984 212 Y HN 0.366 nan 8.280 nan 0.000 0.533 213 H N 0.057 119.230 119.070 0.172 0.000 2.421 213 H HA -0.124 4.436 4.556 0.006 0.000 0.298 213 H C 2.088 177.444 175.328 0.046 0.000 1.087 213 H CA 1.914 58.025 56.048 0.106 0.000 1.330 213 H CB 0.013 29.830 29.762 0.092 0.000 1.388 213 H HN 0.432 nan 8.280 nan 0.000 0.526 214 E N 0.215 120.364 120.200 -0.085 0.000 2.170 214 E HA -0.096 4.258 4.350 0.006 0.000 0.191 214 E C 1.650 178.136 176.600 -0.191 0.000 0.981 214 E CA 0.353 56.664 56.400 -0.149 0.000 0.830 214 E CB 0.194 29.912 29.700 0.030 0.000 0.775 214 E HN 0.513 nan 8.360 nan 0.000 0.470 215 K N 0.558 120.892 120.400 -0.110 0.000 2.097 215 K HA -0.147 4.176 4.320 0.006 0.000 0.205 215 K C 2.243 178.771 176.600 -0.120 0.000 1.050 215 K CA 0.681 56.914 56.287 -0.090 0.000 0.938 215 K CB -0.172 32.321 32.500 -0.012 0.000 0.718 215 K HN 0.129 nan 8.250 nan 0.000 0.442 216 L N 1.582 122.738 121.223 -0.112 0.000 1.976 216 L HA -0.146 4.198 4.340 0.006 0.000 0.209 216 L C 2.053 178.796 176.870 -0.210 0.000 1.071 216 L CA 1.610 56.379 54.840 -0.119 0.000 0.746 216 L CB -0.725 41.287 42.059 -0.078 0.000 0.890 216 L HN -0.116 nan 8.230 nan 0.000 0.432 217 V N -0.072 119.627 119.914 -0.359 0.000 2.660 217 V HA -0.288 3.836 4.120 0.006 0.000 0.257 217 V C 2.591 178.402 176.094 -0.471 0.000 1.088 217 V CA 1.943 64.016 62.300 -0.379 0.000 1.106 217 V CB -1.018 30.537 31.823 -0.448 0.000 0.686 217 V HN 0.595 nan 8.190 nan 0.000 0.481 218 E N 0.086 119.961 120.200 -0.541 0.000 2.086 218 E HA -0.108 4.246 4.350 0.006 0.000 0.190 218 E C 2.186 178.631 176.600 -0.258 0.000 0.975 218 E CA 1.010 57.088 56.400 -0.536 0.000 0.813 218 E CB 0.163 29.603 29.700 -0.434 0.000 0.768 218 E HN 0.484 nan 8.360 nan 0.000 0.457 219 V N 1.433 121.249 119.914 -0.162 0.000 2.427 219 V HA -0.235 3.889 4.120 0.006 0.000 0.248 219 V C 2.449 178.514 176.094 -0.048 0.000 1.051 219 V CA 1.570 63.817 62.300 -0.088 0.000 1.048 219 V CB -0.822 31.024 31.823 0.038 0.000 0.666 219 V HN 0.345 nan 8.190 nan 0.000 0.456 220 A N 0.638 123.459 122.820 0.002 0.000 1.884 220 A HA -0.269 4.054 4.320 0.006 0.000 0.219 220 A C 2.509 180.110 177.584 0.029 0.000 1.197 220 A CA 2.690 54.782 52.037 0.091 0.000 0.637 220 A CB -1.097 17.908 19.000 0.009 0.000 0.827 220 A HN 0.631 nan 8.150 nan 0.000 0.450 221 A N -0.172 122.597 122.820 -0.085 0.000 1.903 221 A HA -0.308 4.015 4.320 0.006 0.000 0.219 221 A C 1.766 179.262 177.584 -0.146 0.000 1.191 221 A CA 2.343 54.328 52.037 -0.087 0.000 0.638 221 A CB -0.909 18.034 19.000 -0.096 0.000 0.823 221 A HN 0.503 nan 8.150 nan 0.000 0.451 222 D N -1.071 119.138 120.400 -0.319 0.000 2.158 222 D HA -0.140 4.504 4.640 0.006 0.000 0.197 222 D C 1.374 177.376 176.300 -0.497 0.000 0.995 222 D CA 1.329 55.030 54.000 -0.499 0.000 0.846 222 D CB -0.333 39.969 40.800 -0.830 0.000 0.941 222 D HN 0.557 nan 8.370 nan 0.000 0.456 223 F N -0.364 119.582 119.950 -0.008 0.000 2.698 223 F HA 0.168 4.698 4.527 0.006 0.000 0.295 223 F C 0.709 176.513 175.800 0.006 0.000 1.124 223 F CA -0.064 57.936 58.000 -0.000 0.000 1.426 223 F CB 0.355 39.354 39.000 -0.002 0.000 1.120 223 F HN -0.244 nan 8.300 nan 0.000 0.583 224 D N 0.135 120.609 120.400 0.123 0.000 2.358 224 D HA 0.068 4.712 4.640 0.006 0.000 0.253 224 D C 0.933 177.262 176.300 0.047 0.000 1.288 224 D CA -0.069 53.983 54.000 0.088 0.000 0.950 224 D CB 0.733 41.591 40.800 0.096 0.000 1.197 224 D HN 0.169 nan 8.370 nan 0.000 0.550 225 E N 2.965 123.188 120.200 0.038 0.000 2.082 225 E HA -0.357 3.996 4.350 0.006 0.000 0.215 225 E C 1.117 177.738 176.600 0.036 0.000 1.048 225 E CA 1.761 58.179 56.400 0.029 0.000 0.869 225 E CB 0.037 29.753 29.700 0.027 0.000 0.773 225 E HN 0.540 nan 8.360 nan 0.000 0.466 226 N N -0.408 118.316 118.700 0.039 0.000 2.242 226 N HA -0.203 4.541 4.740 0.006 0.000 0.191 226 N C 1.835 177.373 175.510 0.047 0.000 1.005 226 N CA 1.584 54.658 53.050 0.041 0.000 0.877 226 N CB -0.089 38.423 38.487 0.041 0.000 0.983 226 N HN 0.274 nan 8.380 nan 0.000 0.439 227 I N -0.570 120.029 120.570 0.048 0.000 2.584 227 I HA -0.168 4.006 4.170 0.006 0.000 0.255 227 I C 2.270 178.427 176.117 0.067 0.000 1.145 227 I CA 0.524 61.853 61.300 0.049 0.000 1.462 227 I CB -0.191 37.830 38.000 0.035 0.000 1.102 227 I HN 0.297 nan 8.210 nan 0.000 0.433 228 M N 0.788 120.427 119.600 0.065 0.000 2.086 228 M HA -0.214 4.269 4.480 0.006 0.000 0.261 228 M C 2.119 178.488 176.300 0.115 0.000 1.067 228 M CA 1.921 57.287 55.300 0.110 0.000 1.116 228 M CB 0.015 32.657 32.600 0.069 0.000 1.348 228 M HN 0.136 nan 8.290 nan 0.000 0.407 229 L N 0.523 121.788 121.223 0.070 0.000 2.351 229 L HA -0.203 4.141 4.340 0.006 0.000 0.220 229 L C 1.922 178.830 176.870 0.063 0.000 1.127 229 L CA 1.725 56.597 54.840 0.054 0.000 0.786 229 L CB -0.698 41.384 42.059 0.039 0.000 0.914 229 L HN 0.273 nan 8.230 nan 0.000 0.443 230 K N -2.979 117.474 120.400 0.089 0.000 2.354 230 K HA -0.020 4.303 4.320 0.006 0.000 0.194 230 K C 1.732 178.418 176.600 0.145 0.000 1.045 230 K CA 0.047 56.389 56.287 0.093 0.000 1.026 230 K CB 0.076 32.627 32.500 0.084 0.000 0.866 230 K HN 0.082 nan 8.250 nan 0.000 0.530 231 Y N 1.646 121.949 120.300 0.005 0.000 2.184 231 Y HA 0.033 4.586 4.550 0.006 0.000 0.290 231 Y C 0.577 176.475 175.900 -0.004 0.000 1.129 231 Y CA 0.707 58.806 58.100 -0.003 0.000 1.144 231 Y CB -0.063 38.388 38.460 -0.015 0.000 0.995 231 Y HN -0.165 nan 8.280 nan 0.000 0.513 232 L N 2.194 123.409 121.223 -0.014 0.000 2.400 232 L HA 0.085 4.428 4.340 0.006 0.000 0.262 232 L C 0.583 177.422 176.870 -0.051 0.000 1.309 232 L CA 1.123 55.890 54.840 -0.122 0.000 1.186 232 L CB -0.469 41.553 42.059 -0.062 0.000 1.375 232 L HN 0.435 nan 8.230 nan 0.000 0.433 233 E N 0.794 120.962 120.200 -0.053 0.000 1.224 233 E HA -0.041 4.313 4.350 0.006 0.000 0.198 233 E C 0.949 177.554 176.600 0.008 0.000 0.771 233 E CA 0.449 56.841 56.400 -0.013 0.000 0.915 233 E CB -0.420 29.288 29.700 0.013 0.000 4.495 233 E HN 0.550 nan 8.360 nan 0.000 0.561 234 G N 1.864 110.676 108.800 0.020 0.000 2.225 234 G HA2 -0.342 3.621 3.960 0.006 0.000 0.267 234 G HA3 -0.342 3.621 3.960 0.006 0.000 0.267 234 G C -0.112 174.831 174.900 0.071 0.000 1.024 234 G CA 0.944 46.075 45.100 0.053 0.000 0.784 234 G HN 0.300 nan 8.290 nan 0.000 0.507 235 E N 0.396 120.644 120.200 0.080 0.000 2.070 235 E HA 0.401 4.755 4.350 0.006 0.000 0.261 235 E C 0.518 177.177 176.600 0.099 0.000 0.926 235 E CA -0.710 55.735 56.400 0.075 0.000 0.760 235 E CB 0.369 30.104 29.700 0.059 0.000 1.133 235 E HN 0.423 nan 8.360 nan 0.000 0.420 236 E N 4.810 125.076 120.200 0.109 0.000 2.502 236 E HA 0.031 4.384 4.350 0.006 0.000 0.261 236 E C -2.327 174.336 176.600 0.106 0.000 0.974 236 E CA -0.763 55.717 56.400 0.133 0.000 0.936 236 E CB 0.542 30.328 29.700 0.143 0.000 0.926 236 E HN 0.174 nan 8.360 nan 0.000 0.459 237 P HA 0.180 nan 4.420 nan 0.000 0.279 237 P C -0.909 176.442 177.300 0.085 0.000 1.276 237 P CA -0.634 62.515 63.100 0.082 0.000 0.801 237 P CB 0.619 32.359 31.700 0.067 0.000 1.127 238 T N -3.350 111.247 114.554 0.072 0.000 2.898 238 T HA 0.068 4.421 4.350 0.006 0.000 0.301 238 T C 1.131 175.880 174.700 0.082 0.000 1.049 238 T CA -0.231 61.911 62.100 0.070 0.000 1.095 238 T CB 0.455 69.358 68.868 0.058 0.000 0.976 238 T HN 0.486 nan 8.240 nan 0.000 0.539 239 E N 0.746 120.995 120.200 0.082 0.000 2.110 239 E HA -0.181 4.172 4.350 0.006 0.000 0.193 239 E C 1.670 178.325 176.600 0.092 0.000 0.988 239 E CA 1.366 57.823 56.400 0.096 0.000 0.804 239 E CB 0.038 29.789 29.700 0.085 0.000 0.745 239 E HN 0.831 nan 8.360 nan 0.000 0.458 240 E N 0.868 121.112 120.200 0.073 0.000 2.001 240 E HA -0.199 4.154 4.350 0.006 0.000 0.195 240 E C 1.915 178.561 176.600 0.077 0.000 1.002 240 E CA 1.431 57.871 56.400 0.066 0.000 0.819 240 E CB -0.264 29.467 29.700 0.051 0.000 0.769 240 E HN 0.248 nan 8.360 nan 0.000 0.454 241 E N -0.033 120.209 120.200 0.070 0.000 2.136 241 E HA -0.282 4.071 4.350 0.006 0.000 0.208 241 E C 1.904 178.554 176.600 0.083 0.000 1.035 241 E CA 1.264 57.707 56.400 0.071 0.000 0.838 241 E CB -0.181 29.557 29.700 0.064 0.000 0.748 241 E HN 0.028 nan 8.360 nan 0.000 0.459 242 L N -0.147 121.131 121.223 0.091 0.000 1.973 242 L HA -0.167 4.176 4.340 0.006 0.000 0.208 242 L C 2.353 179.305 176.870 0.136 0.000 1.073 242 L CA 1.389 56.288 54.840 0.100 0.000 0.746 242 L CB -0.819 41.306 42.059 0.109 0.000 0.891 242 L HN 0.033 nan 8.230 nan 0.000 0.433 243 V N -0.322 119.696 119.914 0.174 0.000 2.720 243 V HA -0.244 3.879 4.120 0.006 0.000 0.256 243 V C 2.548 178.792 176.094 0.250 0.000 1.082 243 V CA 1.363 63.830 62.300 0.278 0.000 1.101 243 V CB -1.454 30.497 31.823 0.212 0.000 0.693 243 V HN 0.513 nan 8.190 nan 0.000 0.479 244 A N 0.005 122.911 122.820 0.144 0.000 1.898 244 A HA 0.165 4.488 4.320 0.006 0.000 0.214 244 A C 2.389 180.026 177.584 0.088 0.000 1.183 244 A CA 1.502 53.600 52.037 0.102 0.000 0.622 244 A CB -0.545 18.498 19.000 0.072 0.000 0.824 244 A HN 0.518 nan 8.150 nan 0.000 0.444 245 A N -0.110 122.765 122.820 0.091 0.000 1.898 245 A HA 0.063 4.386 4.320 0.006 0.000 0.214 245 A C 1.913 179.512 177.584 0.025 0.000 1.183 245 A CA 1.300 53.389 52.037 0.087 0.000 0.622 245 A CB -0.418 18.662 19.000 0.134 0.000 0.824 245 A HN 0.351 nan 8.150 nan 0.000 0.444 246 I N -0.118 120.478 120.570 0.044 0.000 2.454 246 I HA -0.179 3.995 4.170 0.006 0.000 0.254 246 I C 2.450 178.493 176.117 -0.123 0.000 1.156 246 I CA 1.419 62.673 61.300 -0.076 0.000 1.433 246 I CB -1.055 36.866 38.000 -0.132 0.000 1.082 246 I HN 0.432 nan 8.210 nan 0.000 0.432 247 R N 1.313 121.855 120.500 0.071 0.000 2.062 247 R HA -0.202 4.141 4.340 0.006 0.000 0.229 247 R C 2.346 178.625 176.300 -0.035 0.000 1.128 247 R CA 1.634 57.812 56.100 0.131 0.000 0.960 247 R CB -0.083 30.335 30.300 0.197 0.000 0.855 247 R HN 0.210 nan 8.270 nan 0.000 0.432 248 K N -0.403 119.952 120.400 -0.075 0.000 2.020 248 K HA -0.146 4.178 4.320 0.006 0.000 0.212 248 K C 1.941 178.382 176.600 -0.265 0.000 1.050 248 K CA 2.113 58.327 56.287 -0.121 0.000 0.929 248 K CB -0.667 31.791 32.500 -0.069 0.000 0.714 248 K HN 0.306 nan 8.250 nan 0.000 0.443 249 G N -0.466 107.975 108.800 -0.600 0.000 2.450 249 G HA2 -0.234 3.729 3.960 0.006 0.000 0.220 249 G HA3 -0.234 3.729 3.960 0.006 0.000 0.220 249 G C 1.366 175.992 174.900 -0.458 0.000 1.130 249 G CA 1.410 45.940 45.100 -0.950 0.000 0.760 249 G HN 0.436 nan 8.290 nan 0.000 0.557 250 T N 1.372 115.745 114.554 -0.302 0.000 2.737 250 T HA -0.013 4.341 4.350 0.006 0.000 0.265 250 T C 2.305 176.949 174.700 -0.093 0.000 1.038 250 T CA 0.816 62.829 62.100 -0.146 0.000 1.144 250 T CB -0.157 68.664 68.868 -0.079 0.000 0.866 250 T HN 0.262 nan 8.240 nan 0.000 0.434 251 I N 1.288 121.808 120.570 -0.083 0.000 2.916 251 I HA -0.092 4.082 4.170 0.006 0.000 0.267 251 I C 1.675 177.756 176.117 -0.060 0.000 1.263 251 I CA 1.058 62.325 61.300 -0.055 0.000 1.471 251 I CB -0.229 37.746 38.000 -0.042 0.000 1.089 251 I HN 0.210 nan 8.210 nan 0.000 0.468 252 D N 0.477 120.824 120.400 -0.089 0.000 2.369 252 D HA 0.188 4.832 4.640 0.006 0.000 0.211 252 D C 1.192 177.473 176.300 -0.031 0.000 1.077 252 D CA 0.144 54.108 54.000 -0.061 0.000 0.842 252 D CB 0.875 41.629 40.800 -0.076 0.000 0.947 252 D HN 0.195 nan 8.370 nan 0.000 0.509 253 L N 0.256 121.457 121.223 -0.037 0.000 4.351 253 L HA -0.232 4.112 4.340 0.006 0.000 0.410 253 L C 1.172 178.067 176.870 0.041 0.000 1.150 253 L CA 0.378 55.218 54.840 0.000 0.000 0.961 253 L CB -0.939 41.123 42.059 0.005 0.000 2.130 253 L HN -0.025 nan 8.230 nan 0.000 0.787 254 K N 0.370 120.788 120.400 0.030 0.000 2.352 254 K HA 0.413 4.736 4.320 0.006 0.000 0.194 254 K C 0.609 177.301 176.600 0.154 0.000 1.038 254 K CA 0.806 57.169 56.287 0.127 0.000 1.023 254 K CB 0.781 33.436 32.500 0.258 0.000 0.840 254 K HN 0.722 nan 8.250 nan 0.000 0.519 255 I N -4.180 116.431 120.570 0.068 0.000 3.334 255 I HA 0.394 4.568 4.170 0.006 0.000 0.316 255 I C -1.189 174.965 176.117 0.062 0.000 1.251 255 I CA -0.842 60.509 61.300 0.084 0.000 0.929 255 I CB 2.550 40.597 38.000 0.078 0.000 1.317 255 I HN -0.359 nan 8.210 nan 0.000 0.479 256 T N 2.352 116.951 114.554 0.075 0.000 3.160 256 T HA 0.407 4.760 4.350 0.006 0.000 0.346 256 T C -2.679 172.042 174.700 0.034 0.000 1.027 256 T CA -0.680 61.491 62.100 0.118 0.000 1.287 256 T CB 1.028 70.094 68.868 0.330 0.000 0.997 256 T HN 0.403 nan 8.240 nan 0.000 0.518 257 P HA 0.150 nan 4.420 nan 0.000 0.266 257 P C -0.778 176.352 177.300 -0.283 0.000 1.186 257 P CA -0.167 62.765 63.100 -0.279 0.000 0.767 257 P CB 0.628 32.096 31.700 -0.385 0.000 0.820 258 V N 4.084 123.693 119.914 -0.508 0.000 2.588 258 V HA 0.518 4.641 4.120 0.006 0.000 0.304 258 V C -0.410 175.344 176.094 -0.567 0.000 1.042 258 V CA -0.216 61.895 62.300 -0.316 0.000 0.877 258 V CB 1.146 32.874 31.823 -0.157 0.000 0.996 258 V HN 0.369 nan 8.190 nan 0.000 0.425 259 F N 4.954 124.991 119.950 0.145 0.000 2.611 259 F HA 0.817 5.347 4.527 0.005 0.000 0.324 259 F C -0.294 175.612 175.800 0.178 0.000 1.061 259 F CA -0.990 57.119 58.000 0.181 0.000 0.954 259 F CB 1.936 41.092 39.000 0.261 0.000 1.301 259 F HN 0.322 nan 8.300 nan 0.000 0.482 260 L N -0.073 121.345 121.223 0.325 0.000 2.341 260 L HA 1.099 5.442 4.340 0.006 0.000 0.254 260 L C -0.486 176.466 176.870 0.137 0.000 1.040 260 L CA -0.553 54.290 54.840 0.006 0.000 0.837 260 L CB 1.281 43.261 42.059 -0.133 0.000 1.425 260 L HN 0.838 nan 8.230 nan 0.000 0.414 261 G N -0.045 108.664 108.800 -0.152 0.000 2.360 261 G HA2 0.410 4.374 3.960 0.006 0.000 0.276 261 G HA3 0.410 4.374 3.960 0.006 0.000 0.276 261 G C -1.655 173.341 174.900 0.159 0.000 1.256 261 G CA 0.148 45.414 45.100 0.277 0.000 0.890 261 G HN 0.931 nan 8.290 nan 0.000 0.486 262 S N -0.931 114.957 115.700 0.313 0.000 2.706 262 S HA 0.618 5.092 4.470 0.006 0.000 0.270 262 S C 0.878 175.598 174.600 0.200 0.000 1.163 262 S CA 0.818 59.158 58.200 0.232 0.000 1.042 262 S CB 0.912 64.324 63.200 0.352 0.000 1.079 262 S HN 1.838 nan 8.310 nan 0.000 0.474 263 A N 4.023 126.974 122.820 0.217 0.000 1.828 263 A HA 0.014 4.337 4.320 0.006 0.000 0.215 263 A C 1.596 179.247 177.584 0.113 0.000 1.203 263 A CA 1.150 53.288 52.037 0.169 0.000 0.614 263 A CB -0.717 18.383 19.000 0.167 0.000 0.844 263 A HN 0.722 nan 8.150 nan 0.000 0.445 264 L N -1.186 120.096 121.223 0.098 0.000 2.749 264 L HA 0.093 4.437 4.340 0.006 0.000 0.245 264 L C 1.119 178.033 176.870 0.073 0.000 1.156 264 L CA 1.598 56.484 54.840 0.078 0.000 0.890 264 L CB -0.792 41.305 42.059 0.063 0.000 1.036 264 L HN 0.298 nan 8.230 nan 0.000 0.441 265 K N -0.744 119.701 120.400 0.074 0.000 2.481 265 K HA 0.271 4.594 4.320 0.006 0.000 0.210 265 K C 0.202 176.808 176.600 0.010 0.000 1.161 265 K CA -0.064 56.256 56.287 0.055 0.000 1.023 265 K CB 0.427 32.976 32.500 0.081 0.000 0.971 265 K HN 0.063 nan 8.250 nan 0.000 0.577 266 N N 2.087 120.790 118.700 0.004 0.000 2.771 266 N HA -0.153 4.590 4.740 0.006 0.000 0.249 266 N C -1.474 173.834 175.510 -0.338 0.000 1.069 266 N CA 0.738 53.743 53.050 -0.076 0.000 0.688 266 N CB -0.402 38.099 38.487 0.024 0.000 0.928 266 N HN 0.143 nan 8.380 nan 0.000 0.551 267 K N 0.135 120.350 120.400 -0.308 0.000 2.450 267 K HA 0.480 4.804 4.320 0.006 0.000 0.257 267 K C 1.107 177.618 176.600 -0.149 0.000 0.953 267 K CA 0.066 56.056 56.287 -0.495 0.000 0.844 267 K CB 1.666 34.033 32.500 -0.221 0.000 1.103 267 K HN 0.298 nan 8.250 nan 0.000 0.429 268 G N 1.266 109.937 108.800 -0.216 0.000 2.179 268 G HA2 -0.339 3.625 3.960 0.006 0.000 0.260 268 G HA3 -0.339 3.625 3.960 0.006 0.000 0.260 268 G C 0.786 175.638 174.900 -0.079 0.000 0.977 268 G CA 0.497 45.683 45.100 0.143 0.000 0.641 268 G HN 0.387 nan 8.290 nan 0.000 0.533 269 V N -1.434 118.281 119.914 -0.331 0.000 2.237 269 V HA -0.165 3.958 4.120 0.006 0.000 0.245 269 V C 2.603 178.318 176.094 -0.632 0.000 1.046 269 V CA 2.652 64.653 62.300 -0.499 0.000 1.007 269 V CB -1.239 30.227 31.823 -0.595 0.000 0.638 269 V HN 0.385 nan 8.190 nan 0.000 0.445 270 Q N 0.855 120.220 119.800 -0.726 0.000 2.029 270 Q HA -0.195 4.148 4.340 0.006 0.000 0.209 270 Q C 2.181 177.930 176.000 -0.419 0.000 0.999 270 Q CA 2.487 57.932 55.803 -0.595 0.000 0.857 270 Q CB -0.958 27.593 28.738 -0.312 0.000 0.926 270 Q HN 0.649 nan 8.270 nan 0.000 0.415 271 L N -0.118 120.931 121.223 -0.290 0.000 2.081 271 L HA -0.220 4.124 4.340 0.006 0.000 0.212 271 L C 2.318 178.984 176.870 -0.340 0.000 1.080 271 L CA 0.980 55.693 54.840 -0.212 0.000 0.754 271 L CB -0.542 41.468 42.059 -0.081 0.000 0.893 271 L HN 0.279 nan 8.230 nan 0.000 0.433 272 L N -0.475 120.489 121.223 -0.432 0.000 2.083 272 L HA -0.226 4.117 4.340 0.006 0.000 0.209 272 L C 2.470 178.969 176.870 -0.619 0.000 1.083 272 L CA 1.255 55.728 54.840 -0.611 0.000 0.752 272 L CB -0.027 41.574 42.059 -0.762 0.000 0.899 272 L HN 0.267 nan 8.230 nan 0.000 0.433 273 L N -0.406 120.417 121.223 -0.667 0.000 2.056 273 L HA -0.243 4.100 4.340 0.006 0.000 0.207 273 L C 2.007 178.594 176.870 -0.471 0.000 1.078 273 L CA 1.555 55.911 54.840 -0.806 0.000 0.749 273 L CB -0.605 40.445 42.059 -1.681 0.000 0.901 273 L HN 0.301 nan 8.230 nan 0.000 0.433 274 D N 0.274 120.551 120.400 -0.205 0.000 2.178 274 D HA -0.148 4.496 4.640 0.006 0.000 0.202 274 D C 2.201 178.345 176.300 -0.259 0.000 0.974 274 D CA 1.136 55.122 54.000 -0.023 0.000 0.841 274 D CB -0.115 40.698 40.800 0.023 0.000 0.953 274 D HN 0.314 nan 8.370 nan 0.000 0.478 275 A N 0.610 123.179 122.820 -0.418 0.000 1.883 275 A HA -0.169 4.155 4.320 0.006 0.000 0.217 275 A C 2.368 179.754 177.584 -0.330 0.000 1.186 275 A CA 1.507 53.238 52.037 -0.510 0.000 0.624 275 A CB -0.917 17.384 19.000 -1.164 0.000 0.822 275 A HN 0.165 nan 8.150 nan 0.000 0.444 276 V N 0.197 119.913 119.914 -0.331 0.000 2.287 276 V HA -0.261 3.862 4.120 0.006 0.000 0.248 276 V C 2.668 178.622 176.094 -0.233 0.000 1.053 276 V CA 2.077 64.234 62.300 -0.239 0.000 1.027 276 V CB -1.511 30.156 31.823 -0.261 0.000 0.646 276 V HN 0.587 nan 8.190 nan 0.000 0.447 277 V N -0.481 119.277 119.914 -0.261 0.000 2.358 277 V HA -0.238 3.886 4.120 0.006 0.000 0.246 277 V C 2.207 178.067 176.094 -0.391 0.000 1.047 277 V CA 2.571 64.643 62.300 -0.379 0.000 1.035 277 V CB -0.744 30.808 31.823 -0.451 0.000 0.658 277 V HN 0.483 nan 8.190 nan 0.000 0.452 278 D N -0.661 119.486 120.400 -0.421 0.000 2.123 278 D HA -0.145 4.498 4.640 0.006 0.000 0.196 278 D C 1.667 177.586 176.300 -0.635 0.000 0.992 278 D CA 2.274 55.896 54.000 -0.630 0.000 0.833 278 D CB -0.076 40.135 40.800 -0.982 0.000 0.954 278 D HN 0.753 nan 8.370 nan 0.000 0.455 279 Y N -0.955 119.323 120.300 -0.036 0.000 2.499 279 Y HA 0.330 4.884 4.550 0.006 0.000 0.253 279 Y C 0.620 176.498 175.900 -0.037 0.000 1.105 279 Y CA -0.422 57.671 58.100 -0.011 0.000 1.240 279 Y CB 0.262 38.761 38.460 0.064 0.000 1.289 279 Y HN -0.222 nan 8.280 nan 0.000 0.534 280 L N 4.638 125.881 121.223 0.034 0.000 2.371 280 L HA 0.281 4.624 4.340 0.006 0.000 0.272 280 L C -2.110 174.739 176.870 -0.034 0.000 1.124 280 L CA -1.881 52.954 54.840 -0.009 0.000 0.816 280 L CB 0.715 42.745 42.059 -0.049 0.000 1.129 280 L HN -0.140 nan 8.230 nan 0.000 0.448 281 P HA 0.094 nan 4.420 nan 0.000 0.275 281 P C -0.819 176.454 177.300 -0.044 0.000 1.228 281 P CA -0.372 62.707 63.100 -0.035 0.000 0.786 281 P CB 1.244 32.926 31.700 -0.030 0.000 0.927 282 S N 2.343 118.017 115.700 -0.043 0.000 2.730 282 S HA 0.417 4.890 4.470 0.006 0.000 0.284 282 S C -1.844 172.734 174.600 -0.036 0.000 1.153 282 S CA -1.548 56.624 58.200 -0.047 0.000 0.995 282 S CB 0.093 63.263 63.200 -0.050 0.000 1.058 282 S HN 0.217 nan 8.310 nan 0.000 0.552 283 P HA -0.084 nan 4.420 nan 0.000 0.218 283 P C 0.994 178.287 177.300 -0.012 0.000 1.146 283 P CA 0.890 63.983 63.100 -0.011 0.000 0.813 283 P CB -0.313 31.386 31.700 -0.002 0.000 0.778 284 L N -4.493 116.713 121.223 -0.028 0.000 2.591 284 L HA 0.202 4.546 4.340 0.006 0.000 0.228 284 L C 1.172 178.018 176.870 -0.040 0.000 1.133 284 L CA 1.319 56.138 54.840 -0.035 0.000 0.880 284 L CB -1.314 40.724 42.059 -0.035 0.000 1.033 284 L HN -0.215 nan 8.230 nan 0.000 0.450 285 D N 0.567 120.947 120.400 -0.033 0.000 2.216 285 D HA 0.175 4.819 4.640 0.006 0.000 0.208 285 D C 1.227 177.509 176.300 -0.030 0.000 0.960 285 D CA 0.646 54.627 54.000 -0.031 0.000 0.861 285 D CB 0.299 41.081 40.800 -0.029 0.000 0.985 285 D HN 0.333 nan 8.370 nan 0.000 0.493 286 I N 0.921 121.476 120.570 -0.025 0.000 3.437 286 I HA 0.070 4.243 4.170 0.006 0.000 0.274 286 I C -2.017 174.083 176.117 -0.028 0.000 1.215 286 I CA -1.163 60.126 61.300 -0.019 0.000 1.215 286 I CB 0.080 38.078 38.000 -0.003 0.000 1.441 286 I HN -0.206 nan 8.210 nan 0.000 0.677 287 P HA 0.365 nan 4.420 nan 0.000 0.304 287 P C -2.483 174.805 177.300 -0.019 0.000 1.360 287 P CA -1.305 61.777 63.100 -0.031 0.000 0.869 287 P CB 0.721 32.411 31.700 -0.017 0.000 0.988 288 P HA -0.060 nan 4.420 nan 0.000 0.265 288 P C -0.040 177.281 177.300 0.035 0.000 1.167 288 P CA 0.294 63.407 63.100 0.022 0.000 0.760 288 P CB 0.325 32.046 31.700 0.036 0.000 0.783 289 I N 2.550 123.133 120.570 0.023 0.000 2.556 289 I HA 0.047 4.221 4.170 0.006 0.000 0.284 289 I C 0.563 176.660 176.117 -0.034 0.000 1.114 289 I CA -0.166 61.093 61.300 -0.068 0.000 1.418 289 I CB 0.341 38.177 38.000 -0.272 0.000 1.394 289 I HN 0.235 nan 8.210 nan 0.000 0.552 290 K N 5.348 125.723 120.400 -0.041 0.000 2.118 290 K HA 0.682 5.005 4.320 0.006 0.000 0.240 290 K C -0.179 176.393 176.600 -0.046 0.000 1.035 290 K CA -0.554 55.720 56.287 -0.022 0.000 0.899 290 K CB 0.924 33.416 32.500 -0.014 0.000 1.085 290 K HN 0.845 nan 8.250 nan 0.000 0.498 291 G N 0.273 109.055 108.800 -0.030 0.000 2.750 291 G HA2 0.173 4.136 3.960 0.006 0.000 0.298 291 G HA3 0.173 4.136 3.960 0.006 0.000 0.298 291 G C -1.152 173.734 174.900 -0.022 0.000 1.412 291 G CA -0.687 44.391 45.100 -0.037 0.000 1.078 291 G HN 0.336 nan 8.290 nan 0.000 0.573 292 T N 1.724 116.265 114.554 -0.021 0.000 2.851 292 T HA 0.509 4.863 4.350 0.006 0.000 0.298 292 T C 0.754 175.445 174.700 -0.014 0.000 0.977 292 T CA 0.413 62.504 62.100 -0.014 0.000 1.126 292 T CB 1.058 69.920 68.868 -0.011 0.000 0.916 292 T HN 0.978 nan 8.240 nan 0.000 0.529 293 T N 2.033 116.582 114.554 -0.009 0.000 2.807 293 T HA 0.526 4.879 4.350 0.006 0.000 0.279 293 T C -3.017 171.681 174.700 -0.003 0.000 0.993 293 T CA -2.588 59.508 62.100 -0.007 0.000 0.970 293 T CB 1.473 70.338 68.868 -0.005 0.000 0.950 293 T HN 0.104 nan 8.240 nan 0.000 0.441 294 P HA 0.313 nan 4.420 nan 0.000 0.269 294 P C 0.079 177.382 177.300 0.006 0.000 1.209 294 P CA 0.680 63.783 63.100 0.004 0.000 0.776 294 P CB 0.446 32.150 31.700 0.007 0.000 0.876 295 E N 1.576 121.780 120.200 0.006 0.000 4.307 295 E HA -0.064 4.290 4.350 0.006 0.000 0.363 295 E C 0.545 177.148 176.600 0.005 0.000 0.671 295 E CA 1.051 57.455 56.400 0.007 0.000 1.488 295 E CB -1.764 27.939 29.700 0.006 0.000 1.792 295 E HN 0.712 nan 8.360 nan 0.000 0.355 296 G N -0.109 108.694 108.800 0.004 0.000 2.569 296 G HA2 -0.090 3.874 3.960 0.006 0.000 0.259 296 G HA3 -0.090 3.874 3.960 0.006 0.000 0.259 296 G C 0.043 174.944 174.900 0.002 0.000 1.263 296 G CA 1.163 46.265 45.100 0.003 0.000 0.928 296 G HN 1.116 nan 8.290 nan 0.000 0.572 297 E N -3.014 117.187 120.200 0.002 0.000 7.835 297 E HA 0.068 4.422 4.350 0.006 0.000 0.463 297 E C -0.395 176.205 176.600 -0.000 0.000 0.612 297 E CA 0.863 57.264 56.400 0.002 0.000 1.100 297 E CB -0.607 29.094 29.700 0.001 0.000 0.976 297 E HN 1.507 nan 8.360 nan 0.000 0.262 298 V N 2.926 122.840 119.914 0.000 0.000 2.680 298 V HA 0.838 4.962 4.120 0.006 0.000 0.309 298 V C 0.306 176.400 176.094 -0.000 0.000 1.052 298 V CA -0.116 62.183 62.300 -0.002 0.000 0.908 298 V CB 1.508 33.331 31.823 -0.001 0.000 1.001 298 V HN 0.659 nan 8.190 nan 0.000 0.431 299 V N 1.191 121.104 119.914 -0.002 0.000 3.084 299 V HA 0.759 4.882 4.120 0.006 0.000 0.311 299 V C -0.953 175.147 176.094 0.010 0.000 1.311 299 V CA -1.021 61.279 62.300 -0.000 0.000 1.062 299 V CB 2.152 33.968 31.823 -0.012 0.000 1.113 299 V HN 0.694 nan 8.190 nan 0.000 0.468 300 E N 1.387 121.592 120.200 0.007 0.000 2.035 300 E HA 0.532 4.886 4.350 0.006 0.000 0.271 300 E C -0.941 175.687 176.600 0.047 0.000 0.953 300 E CA -0.420 56.015 56.400 0.058 0.000 0.777 300 E CB 0.846 30.628 29.700 0.136 0.000 1.104 300 E HN 0.533 nan 8.360 nan 0.000 0.408 301 I N 5.413 126.050 120.570 0.111 0.000 2.281 301 I HA 0.148 4.321 4.170 0.006 0.000 0.293 301 I C 0.216 176.507 176.117 0.289 0.000 1.085 301 I CA -0.514 60.865 61.300 0.132 0.000 1.257 301 I CB -0.676 37.375 38.000 0.085 0.000 1.430 301 I HN 0.474 nan 8.210 nan 0.000 0.489 302 H N 7.900 127.010 119.070 0.067 0.000 2.544 302 H HA 0.346 4.905 4.556 0.006 0.000 0.365 302 H C -1.683 173.703 175.328 0.097 0.000 1.268 302 H CA -2.033 54.059 56.048 0.073 0.000 1.400 302 H CB 0.193 29.987 29.762 0.054 0.000 1.538 302 H HN 0.318 nan 8.280 nan 0.000 0.597 303 P HA 0.060 nan 4.420 nan 0.000 0.218 303 P C -0.590 176.799 177.300 0.148 0.000 1.826 303 P CA -0.298 62.897 63.100 0.158 0.000 0.946 303 P CB -0.219 31.549 31.700 0.113 0.000 1.728 304 D N 1.889 122.379 120.400 0.150 0.000 2.339 304 D HA 0.115 4.758 4.640 0.006 0.000 0.256 304 D C -1.534 174.830 176.300 0.106 0.000 1.214 304 D CA -2.153 51.920 54.000 0.122 0.000 0.877 304 D CB 1.150 42.011 40.800 0.103 0.000 1.111 304 D HN 0.051 nan 8.370 nan 0.000 0.478 305 P HA 0.023 nan 4.420 nan 0.000 0.229 305 P C -0.266 177.063 177.300 0.048 0.000 1.160 305 P CA 0.497 63.648 63.100 0.085 0.000 0.777 305 P CB 0.310 32.083 31.700 0.122 0.000 0.814 306 N N -0.146 118.587 118.700 0.054 0.000 2.546 306 N HA 0.284 5.028 4.740 0.006 0.000 0.286 306 N C 0.523 176.055 175.510 0.037 0.000 1.259 306 N CA 0.130 53.203 53.050 0.039 0.000 0.939 306 N CB 0.657 39.168 38.487 0.040 0.000 1.243 306 N HN 0.059 nan 8.380 nan 0.000 0.511 307 G N 0.272 109.096 108.800 0.039 0.000 2.866 307 G HA2 0.507 4.471 3.960 0.006 0.000 0.289 307 G HA3 0.507 4.471 3.960 0.006 0.000 0.289 307 G C -3.021 171.899 174.900 0.034 0.000 1.396 307 G CA -1.169 43.952 45.100 0.034 0.000 0.848 307 G HN -0.111 nan 8.290 nan 0.000 0.515 308 P HA 0.202 nan 4.420 nan 0.000 0.271 308 P C 0.210 177.536 177.300 0.043 0.000 1.226 308 P CA -0.257 62.864 63.100 0.034 0.000 0.765 308 P CB 1.396 33.114 31.700 0.029 0.000 0.835 309 L N 3.009 124.259 121.223 0.044 0.000 2.483 309 L HA 0.395 4.739 4.340 0.006 0.000 0.277 309 L C -0.198 176.709 176.870 0.062 0.000 1.248 309 L CA 0.296 55.166 54.840 0.051 0.000 0.825 309 L CB 0.147 42.230 42.059 0.040 0.000 1.096 309 L HN 0.602 nan 8.230 nan 0.000 0.512 310 A N 3.279 126.149 122.820 0.083 0.000 2.511 310 A HA 0.725 5.049 4.320 0.006 0.000 0.292 310 A C -0.969 176.711 177.584 0.160 0.000 1.045 310 A CA 0.028 52.129 52.037 0.107 0.000 0.870 310 A CB 0.460 19.533 19.000 0.122 0.000 1.361 310 A HN 1.183 nan 8.150 nan 0.000 0.396 311 A N 1.990 124.894 122.820 0.140 0.000 2.437 311 A HA 0.983 5.307 4.320 0.006 0.000 0.292 311 A C -1.125 176.585 177.584 0.210 0.000 1.173 311 A CA -0.711 51.420 52.037 0.157 0.000 0.785 311 A CB 1.430 20.466 19.000 0.061 0.000 1.351 311 A HN 1.541 nan 8.150 nan 0.000 0.431 312 L N -0.175 121.192 121.223 0.239 0.000 2.409 312 L HA 0.740 5.084 4.340 0.006 0.000 0.262 312 L C -0.588 176.388 176.870 0.178 0.000 0.992 312 L CA -0.807 54.181 54.840 0.246 0.000 0.817 312 L CB 2.064 44.385 42.059 0.437 0.000 1.350 312 L HN 0.924 nan 8.230 nan 0.000 0.411 313 A N 2.832 125.726 122.820 0.124 0.000 2.253 313 A HA 0.438 4.762 4.320 0.006 0.000 0.316 313 A C -0.236 177.430 177.584 0.137 0.000 1.327 313 A CA -0.520 51.552 52.037 0.059 0.000 0.917 313 A CB 0.143 19.153 19.000 0.017 0.000 1.162 313 A HN 0.710 nan 8.150 nan 0.000 0.535 314 F N 1.599 121.605 119.950 0.094 0.000 2.602 314 F HA 0.595 5.125 4.527 0.006 0.000 0.284 314 F C 0.287 176.131 175.800 0.073 0.000 1.111 314 F CA -0.092 57.952 58.000 0.074 0.000 1.405 314 F CB 0.157 39.195 39.000 0.062 0.000 1.121 314 F HN 0.341 nan 8.300 nan 0.000 0.603 315 K N 0.963 121.297 120.400 -0.109 0.000 2.501 315 K HA 0.604 4.928 4.320 0.006 0.000 0.252 315 K C -1.756 174.901 176.600 0.095 0.000 0.934 315 K CA -0.534 55.788 56.287 0.059 0.000 0.797 315 K CB 1.883 34.431 32.500 0.080 0.000 1.270 315 K HN 0.266 nan 8.250 nan 0.000 0.431 316 I N 4.560 125.201 120.570 0.119 0.000 2.436 316 I HA 0.455 4.629 4.170 0.006 0.000 0.289 316 I C -0.717 175.484 176.117 0.139 0.000 1.010 316 I CA -0.651 60.712 61.300 0.106 0.000 1.098 316 I CB 1.660 39.682 38.000 0.037 0.000 1.266 316 I HN 0.456 nan 8.210 nan 0.000 0.434 317 M N 5.486 125.190 119.600 0.173 0.000 2.151 317 M HA 0.481 4.965 4.480 0.006 0.000 0.290 317 M C -0.306 176.038 176.300 0.074 0.000 0.965 317 M CA -0.539 54.850 55.300 0.149 0.000 0.930 317 M CB 2.137 34.883 32.600 0.243 0.000 1.560 317 M HN 0.644 nan 8.290 nan 0.000 0.438 318 A N 2.434 125.279 122.820 0.043 0.000 2.498 318 A HA 0.187 4.510 4.320 0.006 0.000 0.239 318 A C -0.438 177.124 177.584 -0.038 0.000 1.068 318 A CA 0.229 52.264 52.037 -0.003 0.000 0.766 318 A CB 0.173 19.175 19.000 0.004 0.000 1.003 318 A HN 0.809 nan 8.150 nan 0.000 0.497 319 D N 2.470 122.816 120.400 -0.089 0.000 2.248 319 D HA 0.354 4.998 4.640 0.006 0.000 0.246 319 D C -1.552 174.588 176.300 -0.267 0.000 1.027 319 D CA -1.613 52.279 54.000 -0.180 0.000 0.853 319 D CB 1.904 42.599 40.800 -0.176 0.000 1.243 319 D HN 0.256 nan 8.370 nan 0.000 0.462 320 P HA -0.153 nan 4.420 nan 0.000 0.216 320 P C -0.134 176.970 177.300 -0.327 0.000 1.153 320 P CA 1.416 64.259 63.100 -0.429 0.000 0.858 320 P CB 0.067 31.404 31.700 -0.604 0.000 0.789 321 Y N -2.212 118.089 120.300 0.001 0.000 2.509 321 Y HA 0.484 5.038 4.550 0.006 0.000 0.341 321 Y C 1.682 177.577 175.900 -0.008 0.000 1.038 321 Y CA -1.182 56.915 58.100 -0.005 0.000 1.089 321 Y CB 0.836 39.294 38.460 -0.003 0.000 1.241 321 Y HN -0.106 nan 8.280 nan 0.000 0.468 322 V N -1.210 118.753 119.914 0.081 0.000 0.395 322 V HA -0.244 3.880 4.120 0.006 0.000 0.091 322 V C 0.581 176.659 176.094 -0.027 0.000 2.724 322 V CA 1.677 63.990 62.300 0.022 0.000 3.804 322 V CB -1.957 29.878 31.823 0.020 0.000 1.063 322 V HN 2.774 nan 8.190 nan 0.000 1.117 323 G N 0.389 109.155 108.800 -0.057 0.000 2.750 323 G HA2 -0.214 3.749 3.960 0.006 0.000 0.228 323 G HA3 -0.214 3.749 3.960 0.006 0.000 0.228 323 G C -0.211 174.647 174.900 -0.071 0.000 1.367 323 G CA 1.052 46.113 45.100 -0.064 0.000 0.871 323 G HN 2.271 nan 8.290 nan 0.000 0.560 324 R N -0.357 120.109 120.500 -0.056 0.000 4.368 324 R HA -0.069 4.275 4.340 0.006 0.000 0.192 324 R C 0.061 176.299 176.300 -0.103 0.000 0.393 324 R CA 0.487 56.552 56.100 -0.058 0.000 0.925 324 R CB -1.115 29.160 30.300 -0.041 0.000 0.967 324 R HN 0.448 nan 8.270 nan 0.000 0.277 325 L N 4.031 125.169 121.223 -0.141 0.000 2.292 325 L HA 0.249 4.593 4.340 0.006 0.000 0.284 325 L C 0.538 177.185 176.870 -0.372 0.000 1.065 325 L CA -0.376 54.285 54.840 -0.298 0.000 0.806 325 L CB 1.889 43.713 42.059 -0.391 0.000 1.175 325 L HN 0.478 nan 8.230 nan 0.000 0.431 326 T N 2.964 117.268 114.554 -0.417 0.000 2.829 326 T HA 0.485 4.838 4.350 0.006 0.000 0.282 326 T C -0.660 173.682 174.700 -0.596 0.000 0.990 326 T CA -0.172 61.720 62.100 -0.347 0.000 1.028 326 T CB 0.422 69.171 68.868 -0.198 0.000 0.951 326 T HN 0.094 nan 8.240 nan 0.000 0.460 327 F N 4.720 124.485 119.950 -0.308 0.000 2.361 327 F HA 0.497 5.028 4.527 0.006 0.000 0.364 327 F C 0.536 175.955 175.800 -0.635 0.000 1.117 327 F CA -1.232 56.461 58.000 -0.511 0.000 1.071 327 F CB 0.347 38.917 39.000 -0.716 0.000 1.188 327 F HN 0.427 nan 8.300 nan 0.000 0.464 328 I N 0.481 120.924 120.570 -0.212 0.000 3.076 328 I HA 0.780 4.954 4.170 0.006 0.000 0.313 328 I C -0.626 175.515 176.117 0.039 0.000 1.053 328 I CA -1.219 60.029 61.300 -0.087 0.000 1.048 328 I CB 1.936 39.901 38.000 -0.057 0.000 1.264 328 I HN 0.480 nan 8.210 nan 0.000 0.498 329 R N 1.952 122.487 120.500 0.058 0.000 2.514 329 R HA 0.593 4.937 4.340 0.006 0.000 0.296 329 R C -1.986 174.141 176.300 -0.287 0.000 1.012 329 R CA -0.577 55.478 56.100 -0.075 0.000 0.897 329 R CB 1.962 32.222 30.300 -0.066 0.000 1.184 329 R HN 0.637 nan 8.270 nan 0.000 0.440 330 V N 6.850 126.606 119.914 -0.263 0.000 2.339 330 V HA 0.158 4.281 4.120 0.006 0.000 0.261 330 V C 0.209 176.120 176.094 -0.304 0.000 1.058 330 V CA -0.209 61.974 62.300 -0.196 0.000 0.897 330 V CB 0.406 32.185 31.823 -0.073 0.000 1.052 330 V HN 0.816 nan 8.190 nan 0.000 0.480 331 Y N 2.224 122.564 120.300 0.067 0.000 2.153 331 Y HA 0.038 4.592 4.550 0.006 0.000 0.289 331 Y C 1.771 177.715 175.900 0.073 0.000 1.119 331 Y CA 1.342 59.482 58.100 0.067 0.000 1.116 331 Y CB 0.155 38.650 38.460 0.059 0.000 1.004 331 Y HN 0.563 nan 8.280 nan 0.000 0.501 332 S N -1.312 114.496 115.700 0.179 0.000 2.600 332 S HA 0.589 5.063 4.470 0.006 0.000 0.300 332 S C 0.005 174.653 174.600 0.079 0.000 1.087 332 S CA -0.183 58.093 58.200 0.127 0.000 0.965 332 S CB 0.932 64.204 63.200 0.119 0.000 1.089 332 S HN 0.817 nan 8.310 nan 0.000 0.496 333 G N 1.853 110.692 108.800 0.066 0.000 2.645 333 G HA2 -0.150 3.813 3.960 0.006 0.000 0.246 333 G HA3 -0.150 3.813 3.960 0.006 0.000 0.246 333 G C -0.554 174.358 174.900 0.019 0.000 1.322 333 G CA -0.077 45.048 45.100 0.042 0.000 0.898 333 G HN 1.048 nan 8.290 nan 0.000 0.573 334 T N 0.125 114.680 114.554 0.001 0.000 2.881 334 T HA 0.550 4.903 4.350 0.006 0.000 0.290 334 T C -0.429 174.256 174.700 -0.025 0.000 1.000 334 T CA -0.130 61.953 62.100 -0.029 0.000 0.978 334 T CB 1.742 70.584 68.868 -0.044 0.000 0.997 334 T HN 1.164 nan 8.240 nan 0.000 0.443 335 L N 4.270 125.472 121.223 -0.035 0.000 2.280 335 L HA 0.669 5.013 4.340 0.006 0.000 0.287 335 L C 0.101 176.947 176.870 -0.042 0.000 1.023 335 L CA -0.076 54.745 54.840 -0.032 0.000 0.819 335 L CB 0.930 42.970 42.059 -0.032 0.000 1.212 335 L HN 0.757 nan 8.230 nan 0.000 0.420 336 T N 0.985 115.516 114.554 -0.038 0.000 2.859 336 T HA 0.375 4.729 4.350 0.006 0.000 0.281 336 T C 0.272 174.941 174.700 -0.051 0.000 1.005 336 T CA -0.671 61.404 62.100 -0.042 0.000 1.025 336 T CB 1.404 70.252 68.868 -0.034 0.000 0.977 336 T HN 0.571 nan 8.240 nan 0.000 0.458 337 S N 1.870 117.540 115.700 -0.051 0.000 2.544 337 S HA 0.427 4.900 4.470 0.006 0.000 0.290 337 S C 1.187 175.743 174.600 -0.073 0.000 1.276 337 S CA 0.880 59.044 58.200 -0.060 0.000 1.075 337 S CB -0.950 62.221 63.200 -0.048 0.000 0.849 337 S HN 1.844 nan 8.310 nan 0.000 0.494 338 G N 3.758 112.495 108.800 -0.104 0.000 2.587 338 G HA2 -0.108 3.855 3.960 0.006 0.000 0.245 338 G HA3 -0.108 3.855 3.960 0.006 0.000 0.245 338 G C -0.320 174.490 174.900 -0.150 0.000 0.959 338 G CA -0.004 45.010 45.100 -0.142 0.000 1.268 338 G HN 0.841 nan 8.290 nan 0.000 0.448 339 S N 0.252 115.821 115.700 -0.218 0.000 2.537 339 S HA 0.598 5.072 4.470 0.006 0.000 0.271 339 S C -1.074 173.368 174.600 -0.263 0.000 1.148 339 S CA -0.746 57.360 58.200 -0.157 0.000 0.868 339 S CB 1.296 64.456 63.200 -0.068 0.000 1.115 339 S HN 0.544 nan 8.310 nan 0.000 0.461 340 Y N 1.959 122.263 120.300 0.006 0.000 2.367 340 Y HA 0.481 5.035 4.550 0.006 0.000 0.342 340 Y C 0.588 176.508 175.900 0.033 0.000 0.979 340 Y CA -0.476 57.632 58.100 0.012 0.000 1.161 340 Y CB 0.735 39.196 38.460 0.002 0.000 1.155 340 Y HN 0.469 nan 8.280 nan 0.000 0.503 341 V N 1.426 121.422 119.914 0.137 0.000 3.093 341 V HA 0.558 4.682 4.120 0.006 0.000 0.320 341 V C -1.414 174.820 176.094 0.233 0.000 1.093 341 V CA -1.124 61.261 62.300 0.141 0.000 1.016 341 V CB 2.229 34.097 31.823 0.075 0.000 1.096 341 V HN 0.535 nan 8.190 nan 0.000 0.452 342 Y N 2.281 122.612 120.300 0.052 0.000 2.406 342 Y HA 0.483 5.037 4.550 0.006 0.000 0.340 342 Y C -0.550 175.371 175.900 0.034 0.000 0.975 342 Y CA -2.074 56.053 58.100 0.046 0.000 1.056 342 Y CB 1.816 40.300 38.460 0.041 0.000 1.210 342 Y HN 0.920 nan 8.280 nan 0.000 0.448 343 N N 4.633 123.426 118.700 0.155 0.000 2.602 343 N HA 0.041 4.784 4.740 0.006 0.000 0.238 343 N C 0.685 175.974 175.510 -0.367 0.000 1.084 343 N CA 0.688 53.688 53.050 -0.083 0.000 0.952 343 N CB 1.000 39.513 38.487 0.043 0.000 1.244 343 N HN 0.904 nan 8.380 nan 0.000 0.512 344 T N 0.044 114.283 114.554 -0.525 0.000 2.597 344 T HA -0.285 4.068 4.350 0.006 0.000 0.267 344 T C 1.848 176.413 174.700 -0.226 0.000 1.053 344 T CA 2.363 64.167 62.100 -0.494 0.000 1.165 344 T CB -1.190 67.504 68.868 -0.290 0.000 0.863 344 T HN 0.552 nan 8.240 nan 0.000 0.427 345 T N -0.355 114.123 114.554 -0.127 0.000 3.118 345 T HA -0.008 4.345 4.350 0.006 0.000 0.269 345 T C 1.306 175.989 174.700 -0.028 0.000 1.166 345 T CA 0.948 63.014 62.100 -0.058 0.000 1.073 345 T CB -0.420 68.429 68.868 -0.031 0.000 0.884 345 T HN 0.602 nan 8.240 nan 0.000 0.550 346 K N -1.024 119.364 120.400 -0.020 0.000 2.582 346 K HA 0.360 4.684 4.320 0.006 0.000 0.204 346 K C 1.510 178.169 176.600 0.099 0.000 1.221 346 K CA 0.134 56.441 56.287 0.033 0.000 1.048 346 K CB 0.909 33.427 32.500 0.031 0.000 1.011 346 K HN 0.311 nan 8.250 nan 0.000 0.597 347 G N 2.121 111.027 108.800 0.178 0.000 2.779 347 G HA2 -0.318 3.646 3.960 0.006 0.000 0.230 347 G HA3 -0.318 3.646 3.960 0.006 0.000 0.230 347 G C 0.395 175.539 174.900 0.406 0.000 1.243 347 G CA 0.126 45.425 45.100 0.332 0.000 0.769 347 G HN 0.152 nan 8.290 nan 0.000 0.516 348 R N 1.375 122.012 120.500 0.230 0.000 2.919 348 R HA 0.307 4.650 4.340 0.006 0.000 0.271 348 R C 0.634 177.075 176.300 0.234 0.000 0.995 348 R CA 0.744 56.940 56.100 0.159 0.000 1.158 348 R CB 0.119 30.485 30.300 0.110 0.000 1.071 348 R HN 0.681 nan 8.270 nan 0.000 0.476 349 K N 0.996 121.463 120.400 0.111 0.000 2.328 349 K HA 0.256 4.579 4.320 0.006 0.000 0.246 349 K C -0.930 175.756 176.600 0.143 0.000 0.955 349 K CA -0.491 55.860 56.287 0.107 0.000 0.817 349 K CB 1.398 33.883 32.500 -0.025 0.000 1.208 349 K HN 0.353 nan 8.250 nan 0.000 0.432 350 E N 2.250 122.552 120.200 0.171 0.000 2.356 350 E HA 0.227 4.581 4.350 0.006 0.000 0.275 350 E C -1.317 175.326 176.600 0.072 0.000 0.904 350 E CA -0.821 55.645 56.400 0.110 0.000 0.757 350 E CB 2.269 32.007 29.700 0.064 0.000 1.232 350 E HN 0.491 nan 8.360 nan 0.000 0.442 351 R N 1.609 122.089 120.500 -0.033 0.000 2.239 351 R HA 0.245 4.588 4.340 0.006 0.000 0.332 351 R C -0.337 175.845 176.300 -0.197 0.000 0.988 351 R CA -0.455 55.475 56.100 -0.283 0.000 0.859 351 R CB 1.035 31.058 30.300 -0.462 0.000 1.148 351 R HN 0.311 nan 8.270 nan 0.000 0.482 352 V N 6.180 125.986 119.914 -0.180 0.000 2.416 352 V HA 0.091 4.214 4.120 0.006 0.000 0.267 352 V C 1.065 177.070 176.094 -0.148 0.000 1.007 352 V CA 0.663 62.885 62.300 -0.130 0.000 1.102 352 V CB -0.152 31.611 31.823 -0.099 0.000 1.035 352 V HN 0.979 nan 8.190 nan 0.000 0.473 353 A N 8.112 130.857 122.820 -0.124 0.000 2.125 353 A HA 0.036 4.359 4.320 0.006 0.000 0.199 353 A C 1.185 178.714 177.584 -0.092 0.000 1.193 353 A CA 1.758 53.730 52.037 -0.108 0.000 0.747 353 A CB -0.242 18.709 19.000 -0.082 0.000 0.853 353 A HN 1.017 nan 8.150 nan 0.000 0.513 354 R N -1.911 118.544 120.500 -0.075 0.000 2.939 354 R HA 0.801 5.145 4.340 0.006 0.000 0.254 354 R C -1.373 174.888 176.300 -0.065 0.000 1.123 354 R CA -0.869 55.194 56.100 -0.062 0.000 1.020 354 R CB 0.942 31.215 30.300 -0.045 0.000 1.206 354 R HN 0.350 nan 8.270 nan 0.000 0.491 355 L N 0.936 122.130 121.223 -0.049 0.000 2.333 355 L HA 0.615 4.959 4.340 0.006 0.000 0.269 355 L C -0.734 176.126 176.870 -0.018 0.000 1.010 355 L CA -1.084 53.728 54.840 -0.046 0.000 0.818 355 L CB 1.842 43.879 42.059 -0.036 0.000 1.306 355 L HN 0.425 nan 8.230 nan 0.000 0.430 356 L N 1.936 123.150 121.223 -0.015 0.000 2.445 356 L HA 0.545 4.888 4.340 0.006 0.000 0.262 356 L C -0.772 176.155 176.870 0.094 0.000 0.974 356 L CA -0.622 54.242 54.840 0.040 0.000 0.822 356 L CB 2.739 44.812 42.059 0.023 0.000 1.339 356 L HN 0.518 nan 8.230 nan 0.000 0.409 357 R N 2.794 123.399 120.500 0.176 0.000 2.310 357 R HA 0.551 4.895 4.340 0.006 0.000 0.324 357 R C -0.635 175.854 176.300 0.315 0.000 0.955 357 R CA -0.691 55.538 56.100 0.214 0.000 0.830 357 R CB 1.364 31.836 30.300 0.286 0.000 1.154 357 R HN 0.421 nan 8.270 nan 0.000 0.458 358 M N 3.100 122.832 119.600 0.221 0.000 2.242 358 M HA 0.228 4.712 4.480 0.006 0.000 0.344 358 M C 0.181 176.555 176.300 0.123 0.000 1.140 358 M CA 0.483 55.916 55.300 0.221 0.000 1.160 358 M CB 0.760 33.472 32.600 0.187 0.000 1.491 358 M HN 0.569 nan 8.290 nan 0.000 0.459 359 H N -0.239 118.827 119.070 -0.006 0.000 2.907 359 H HA 0.460 5.019 4.556 0.006 0.000 0.361 359 H C 0.546 175.823 175.328 -0.085 0.000 1.194 359 H CA -0.563 55.426 56.048 -0.099 0.000 1.152 359 H CB 1.746 31.307 29.762 -0.336 0.000 1.867 359 H HN 0.731 nan 8.280 nan 0.000 0.561 360 A N 1.133 123.972 122.820 0.031 0.000 1.858 360 A HA -0.146 4.177 4.320 0.006 0.000 0.216 360 A C 0.723 178.318 177.584 0.018 0.000 1.190 360 A CA 1.477 53.523 52.037 0.016 0.000 0.617 360 A CB -0.207 18.800 19.000 0.013 0.000 0.827 360 A HN 0.574 nan 8.150 nan 0.000 0.443 361 N N 0.472 119.161 118.700 -0.018 0.000 2.918 361 N HA 0.291 5.035 4.740 0.006 0.000 0.270 361 N C -1.297 174.258 175.510 0.075 0.000 1.536 361 N CA 0.054 53.119 53.050 0.025 0.000 0.877 361 N CB 0.254 38.772 38.487 0.052 0.000 1.190 361 N HN 0.706 nan 8.380 nan 0.000 0.492 362 H N -1.315 117.784 119.070 0.047 0.000 5.786 362 H HA -0.045 4.514 4.556 0.006 0.000 0.818 362 H C -1.302 174.012 175.328 -0.024 0.000 1.965 362 H CA -0.698 55.340 56.048 -0.017 0.000 1.496 362 H CB -0.389 29.318 29.762 -0.091 0.000 4.422 362 H HN 0.142 nan 8.280 nan 0.000 0.644 363 R N 1.726 122.336 120.500 0.183 0.000 2.707 363 R HA 0.273 4.616 4.340 0.006 0.000 0.270 363 R C 0.311 176.694 176.300 0.137 0.000 1.083 363 R CA 0.069 56.278 56.100 0.183 0.000 1.182 363 R CB 0.706 31.102 30.300 0.161 0.000 1.084 363 R HN 0.722 nan 8.270 nan 0.000 0.528 364 E N 1.617 121.913 120.200 0.160 0.000 2.761 364 E HA 0.042 4.395 4.350 0.006 0.000 0.266 364 E C -1.368 175.294 176.600 0.104 0.000 1.097 364 E CA -0.406 56.050 56.400 0.093 0.000 0.773 364 E CB 0.842 30.587 29.700 0.075 0.000 1.453 364 E HN 0.533 nan 8.360 nan 0.000 0.388 365 E N 3.204 123.436 120.200 0.053 0.000 2.493 365 E HA 0.148 4.501 4.350 0.006 0.000 0.255 365 E C -0.468 176.147 176.600 0.025 0.000 0.999 365 E CA -0.183 56.237 56.400 0.032 0.000 0.934 365 E CB 0.692 30.398 29.700 0.011 0.000 0.940 365 E HN 0.298 nan 8.360 nan 0.000 0.473 366 V N 1.311 121.240 119.914 0.025 0.000 3.141 366 V HA 0.446 4.570 4.120 0.006 0.000 0.312 366 V C 0.433 176.525 176.094 -0.004 0.000 1.157 366 V CA -0.315 61.995 62.300 0.017 0.000 1.041 366 V CB 1.742 33.589 31.823 0.039 0.000 1.071 366 V HN 0.818 nan 8.190 nan 0.000 0.441 367 E N 0.108 120.301 120.200 -0.012 0.000 2.479 367 E HA 0.300 4.654 4.350 0.006 0.000 0.193 367 E C 0.155 176.736 176.600 -0.033 0.000 1.049 367 E CA 0.599 56.985 56.400 -0.024 0.000 0.870 367 E CB 0.080 29.765 29.700 -0.024 0.000 0.944 367 E HN 0.997 nan 8.360 nan 0.000 0.492 368 E N 0.179 120.358 120.200 -0.035 0.000 2.857 368 E HA 0.235 4.588 4.350 0.006 0.000 0.309 368 E C -1.517 175.044 176.600 -0.065 0.000 1.113 368 E CA -0.892 55.478 56.400 -0.051 0.000 0.906 368 E CB 0.104 29.767 29.700 -0.062 0.000 1.191 368 E HN 0.132 nan 8.360 nan 0.000 0.449 369 L N 0.317 121.500 121.223 -0.068 0.000 2.388 369 L HA 0.552 4.896 4.340 0.006 0.000 0.267 369 L C -0.326 176.481 176.870 -0.106 0.000 0.995 369 L CA -0.953 53.839 54.840 -0.080 0.000 0.864 369 L CB 1.144 43.188 42.059 -0.024 0.000 1.216 369 L HN 0.414 nan 8.230 nan 0.000 0.430 370 K N 1.684 121.951 120.400 -0.220 0.000 2.258 370 K HA 0.638 4.962 4.320 0.006 0.000 0.264 370 K C 0.467 177.049 176.600 -0.029 0.000 1.007 370 K CA -0.245 55.923 56.287 -0.197 0.000 0.941 370 K CB 0.596 32.858 32.500 -0.397 0.000 0.966 370 K HN 0.710 nan 8.250 nan 0.000 0.480 371 A N 1.481 124.329 122.820 0.046 0.000 2.567 371 A HA 0.185 4.509 4.320 0.006 0.000 0.263 371 A C 1.238 178.917 177.584 0.158 0.000 1.030 371 A CA 1.093 53.185 52.037 0.091 0.000 0.833 371 A CB -1.359 17.704 19.000 0.104 0.000 0.924 371 A HN 0.994 nan 8.150 nan 0.000 0.518 372 G N 1.725 110.565 108.800 0.068 0.000 3.180 372 G HA2 -0.147 3.817 3.960 0.006 0.000 0.197 372 G HA3 -0.147 3.817 3.960 0.006 0.000 0.197 372 G C 0.231 175.154 174.900 0.038 0.000 1.149 372 G CA 0.265 45.401 45.100 0.059 0.000 0.847 372 G HN 0.801 nan 8.290 nan 0.000 0.469 373 D N 0.844 121.306 120.400 0.104 0.000 2.398 373 D HA 0.605 5.248 4.640 0.006 0.000 0.247 373 D C 0.078 176.394 176.300 0.026 0.000 1.227 373 D CA 0.611 54.659 54.000 0.080 0.000 0.980 373 D CB 1.284 42.163 40.800 0.131 0.000 1.106 373 D HN 0.552 nan 8.370 nan 0.000 0.493 374 L N -1.926 119.326 121.223 0.048 0.000 2.540 374 L HA 0.880 5.223 4.340 0.006 0.000 0.256 374 L C -0.023 176.907 176.870 0.100 0.000 1.001 374 L CA -0.776 54.106 54.840 0.069 0.000 0.843 374 L CB 1.606 43.739 42.059 0.123 0.000 1.436 374 L HN 0.522 nan 8.230 nan 0.000 0.410 375 G N -0.707 108.162 108.800 0.114 0.000 2.393 375 G HA2 0.719 4.682 3.960 0.006 0.000 0.264 375 G HA3 0.719 4.682 3.960 0.006 0.000 0.264 375 G C -2.026 172.920 174.900 0.076 0.000 1.221 375 G CA -0.109 45.083 45.100 0.153 0.000 0.912 375 G HN 1.072 nan 8.290 nan 0.000 0.483 376 A N -0.285 122.492 122.820 -0.071 0.000 2.271 376 A HA 0.700 5.023 4.320 0.006 0.000 0.317 376 A C -0.161 177.264 177.584 -0.266 0.000 1.245 376 A CA -0.138 51.639 52.037 -0.432 0.000 0.857 376 A CB 1.197 19.843 19.000 -0.590 0.000 1.175 376 A HN 2.092 nan 8.150 nan 0.000 0.512 377 V N 4.124 123.872 119.914 -0.277 0.000 2.318 377 V HA 0.557 4.680 4.120 0.006 0.000 0.271 377 V C -0.203 175.772 176.094 -0.197 0.000 1.030 377 V CA -0.447 61.745 62.300 -0.180 0.000 0.844 377 V CB 0.762 32.503 31.823 -0.137 0.000 1.015 377 V HN 0.774 nan 8.190 nan 0.000 0.460 378 V N 6.971 126.791 119.914 -0.157 0.000 2.732 378 V HA 0.752 4.876 4.120 0.006 0.000 0.297 378 V C 0.991 177.022 176.094 -0.106 0.000 1.060 378 V CA 1.117 63.335 62.300 -0.137 0.000 1.038 378 V CB 0.927 32.691 31.823 -0.098 0.000 1.003 378 V HN 2.113 nan 8.190 nan 0.000 0.481 379 G N 5.633 114.377 108.800 -0.094 0.000 2.905 379 G HA2 -0.138 3.826 3.960 0.006 0.000 0.245 379 G HA3 -0.138 3.826 3.960 0.006 0.000 0.245 379 G C -1.108 173.749 174.900 -0.071 0.000 1.004 379 G CA 0.137 45.194 45.100 -0.072 0.000 1.089 379 G HN 1.002 nan 8.290 nan 0.000 0.456 380 L N 1.527 122.714 121.223 -0.061 0.000 2.549 380 L HA 0.696 5.039 4.340 0.006 0.000 0.259 380 L C -0.155 176.696 176.870 -0.032 0.000 0.934 380 L CA -1.043 53.769 54.840 -0.047 0.000 0.865 380 L CB 2.386 44.408 42.059 -0.062 0.000 1.352 380 L HN 0.810 nan 8.230 nan 0.000 0.410 381 K N 1.627 122.018 120.400 -0.014 0.000 2.512 381 K HA 0.707 5.031 4.320 0.006 0.000 0.263 381 K C -0.423 176.180 176.600 0.005 0.000 0.966 381 K CA -0.785 55.498 56.287 -0.006 0.000 0.851 381 K CB 2.542 35.040 32.500 -0.003 0.000 1.395 381 K HN 0.498 nan 8.250 nan 0.000 0.440 382 E N -1.281 118.922 120.200 0.006 0.000 4.625 382 E HA -0.211 4.143 4.350 0.006 0.000 0.165 382 E C 0.019 176.626 176.600 0.011 0.000 1.173 382 E CA 2.164 58.572 56.400 0.013 0.000 2.452 382 E CB -1.613 28.102 29.700 0.025 0.000 1.745 382 E HN 0.831 nan 8.360 nan 0.000 0.486 383 T N 1.272 115.833 114.554 0.011 0.000 2.940 383 T HA 0.331 4.684 4.350 0.006 0.000 0.309 383 T C 1.239 175.937 174.700 -0.003 0.000 1.056 383 T CA 0.845 62.949 62.100 0.006 0.000 1.137 383 T CB 0.169 69.038 68.868 0.002 0.000 0.976 383 T HN 0.240 nan 8.240 nan 0.000 0.547 384 I N 1.719 122.288 120.570 -0.000 0.000 4.900 384 I HA 0.492 4.666 4.170 0.006 0.000 0.220 384 I C 0.161 176.283 176.117 0.009 0.000 0.618 384 I CA -0.803 60.498 61.300 0.001 0.000 2.788 384 I CB 0.462 38.462 38.000 -0.001 0.000 1.439 384 I HN 0.337 nan 8.210 nan 0.000 0.519 385 T N 0.783 115.350 114.554 0.021 0.000 2.881 385 T HA 0.551 4.904 4.350 0.006 0.000 0.291 385 T C 0.150 174.879 174.700 0.049 0.000 0.990 385 T CA -0.067 62.059 62.100 0.044 0.000 0.976 385 T CB 1.361 70.262 68.868 0.055 0.000 0.970 385 T HN 1.106 nan 8.240 nan 0.000 0.438 386 G N 3.006 111.848 108.800 0.070 0.000 2.159 386 G HA2 -0.164 3.800 3.960 0.006 0.000 0.227 386 G HA3 -0.164 3.800 3.960 0.006 0.000 0.227 386 G C -0.351 174.575 174.900 0.043 0.000 0.986 386 G CA -0.524 44.613 45.100 0.063 0.000 0.651 386 G HN 0.676 nan 8.290 nan 0.000 0.523 387 D N 1.147 121.570 120.400 0.038 0.000 2.255 387 D HA 0.479 5.122 4.640 0.006 0.000 0.249 387 D C 0.348 176.663 176.300 0.026 0.000 1.078 387 D CA 0.383 54.394 54.000 0.018 0.000 0.896 387 D CB 1.287 42.092 40.800 0.008 0.000 1.194 387 D HN 0.102 nan 8.370 nan 0.000 0.429 388 T N 1.877 116.431 114.554 0.000 0.000 2.837 388 T HA 0.371 4.724 4.350 0.006 0.000 0.285 388 T C -0.114 174.569 174.700 -0.029 0.000 0.984 388 T CA -0.664 61.437 62.100 0.001 0.000 1.049 388 T CB 0.821 69.673 68.868 -0.026 0.000 0.947 388 T HN 0.027 nan 8.240 nan 0.000 0.472 389 L N 4.714 125.937 121.223 0.001 0.000 2.345 389 L HA 0.445 4.789 4.340 0.006 0.000 0.274 389 L C 0.428 177.305 176.870 0.013 0.000 0.999 389 L CA -0.725 54.114 54.840 -0.001 0.000 0.849 389 L CB 0.736 42.806 42.059 0.018 0.000 1.220 389 L HN 0.612 nan 8.230 nan 0.000 0.422 390 V N 0.297 120.206 119.914 -0.008 0.000 3.653 390 V HA 1.033 5.157 4.120 0.006 0.000 0.281 390 V C 0.494 176.635 176.094 0.078 0.000 1.132 390 V CA -0.545 61.771 62.300 0.027 0.000 0.915 390 V CB 1.004 32.829 31.823 0.002 0.000 1.241 390 V HN 0.661 nan 8.190 nan 0.000 0.441 391 G N -0.087 108.767 108.800 0.089 0.000 2.448 391 G HA2 0.580 4.544 3.960 0.006 0.000 0.324 391 G HA3 0.580 4.544 3.960 0.006 0.000 0.324 391 G C -0.379 174.599 174.900 0.129 0.000 1.203 391 G CA -0.481 44.681 45.100 0.103 0.000 0.954 391 G HN 1.011 nan 8.290 nan 0.000 0.480 392 E N 0.954 121.233 120.200 0.131 0.000 1.999 392 E HA 0.209 4.562 4.350 0.006 0.000 0.296 392 E C -0.240 176.403 176.600 0.072 0.000 1.187 392 E CA 0.006 56.471 56.400 0.107 0.000 1.229 392 E CB -0.090 29.659 29.700 0.081 0.000 1.131 392 E HN 0.559 nan 8.360 nan 0.000 0.478 393 D N 0.805 121.248 120.400 0.072 0.000 3.793 393 D HA -0.085 4.558 4.640 0.006 0.000 0.463 393 D C 0.427 176.758 176.300 0.051 0.000 0.429 393 D CA 0.211 54.241 54.000 0.051 0.000 0.891 393 D CB -1.195 39.629 40.800 0.040 0.000 1.503 393 D HN 0.339 nan 8.370 nan 0.000 0.205 394 A N 1.236 124.093 122.820 0.062 0.000 2.296 394 A HA 0.644 4.968 4.320 0.006 0.000 0.264 394 A C -2.434 175.183 177.584 0.056 0.000 1.097 394 A CA -0.684 51.384 52.037 0.053 0.000 0.811 394 A CB -0.237 18.796 19.000 0.055 0.000 1.072 394 A HN 0.104 nan 8.150 nan 0.000 0.495 395 P HA 0.308 nan 4.420 nan 0.000 0.292 395 P C -0.986 176.329 177.300 0.025 0.000 1.287 395 P CA -0.560 62.560 63.100 0.034 0.000 0.800 395 P CB 0.811 32.522 31.700 0.020 0.000 0.945 396 R N 2.965 123.481 120.500 0.028 0.000 2.316 396 R HA 0.404 4.748 4.340 0.006 0.000 0.314 396 R C -0.567 175.712 176.300 -0.034 0.000 1.069 396 R CA -0.496 55.594 56.100 -0.017 0.000 0.959 396 R CB -0.342 29.948 30.300 -0.017 0.000 0.987 396 R HN 0.338 nan 8.270 nan 0.000 0.446 397 V N 0.276 120.156 119.914 -0.056 0.000 2.760 397 V HA 0.537 4.661 4.120 0.006 0.000 0.309 397 V C -0.348 175.709 176.094 -0.062 0.000 1.077 397 V CA -1.405 60.867 62.300 -0.045 0.000 0.910 397 V CB 1.709 33.517 31.823 -0.025 0.000 1.008 397 V HN 0.603 nan 8.190 nan 0.000 0.424 398 I N 4.525 125.065 120.570 -0.050 0.000 2.304 398 I HA 0.465 4.639 4.170 0.006 0.000 0.291 398 I C 0.376 176.472 176.117 -0.035 0.000 1.018 398 I CA -0.156 61.116 61.300 -0.047 0.000 1.260 398 I CB 0.680 38.659 38.000 -0.035 0.000 1.390 398 I HN 0.530 nan 8.210 nan 0.000 0.475 410 D N 2.054 122.428 120.400 -0.043 0.000 3.007 410 D HA -0.197 4.447 4.640 0.006 0.000 0.214 410 D C 1.001 177.229 176.300 -0.120 0.000 1.189 410 D CA 1.536 55.450 54.000 -0.143 0.000 0.851 410 D CB -1.272 39.328 40.800 -0.334 0.000 1.048 410 D HN 0.700 nan 8.370 nan 0.000 0.383 411 V N -5.088 114.791 119.914 -0.059 0.000 5.175 411 V HA -0.342 3.781 4.120 0.006 0.000 0.279 411 V C 1.569 177.655 176.094 -0.013 0.000 0.571 411 V CA 1.451 63.750 62.300 -0.002 0.000 0.694 411 V CB -2.626 29.227 31.823 0.050 0.000 0.525 411 V HN 0.731 nan 8.190 nan 0.000 1.093 412 A N 1.064 123.843 122.820 -0.068 0.000 2.325 412 A HA 0.288 4.612 4.320 0.006 0.000 0.212 412 A C 0.965 178.555 177.584 0.009 0.000 1.222 412 A CA 1.623 53.627 52.037 -0.056 0.000 0.718 412 A CB -0.945 17.987 19.000 -0.114 0.000 0.764 412 A HN 1.974 nan 8.150 nan 0.000 0.503 413 I N -2.853 117.739 120.570 0.037 0.000 2.686 413 I HA 0.694 4.867 4.170 0.006 0.000 0.295 413 I C -0.916 175.219 176.117 0.030 0.000 1.114 413 I CA -0.970 60.355 61.300 0.042 0.000 1.038 413 I CB 2.390 40.396 38.000 0.011 0.000 1.238 413 I HN 0.211 nan 8.210 nan 0.000 0.420 414 E N 4.687 124.904 120.200 0.029 0.000 2.354 414 E HA 0.614 4.967 4.350 0.006 0.000 0.283 414 E C -3.339 173.271 176.600 0.017 0.000 0.938 414 E CA -1.466 54.947 56.400 0.021 0.000 0.777 414 E CB 3.423 33.142 29.700 0.033 0.000 1.222 414 E HN 0.404 nan 8.360 nan 0.000 0.423 415 P HA 0.392 nan 4.420 nan 0.000 0.310 415 P C -1.005 176.290 177.300 -0.007 0.000 1.259 415 P CA -0.776 62.321 63.100 -0.005 0.000 0.928 415 P CB 2.409 34.092 31.700 -0.028 0.000 1.372 426 Q N 1.595 121.404 119.800 0.015 0.000 2.479 426 Q HA 0.414 4.758 4.340 0.006 0.000 0.267 426 Q C 0.983 177.028 176.000 0.075 0.000 1.071 426 Q CA 1.230 57.032 55.803 -0.002 0.000 0.935 426 Q CB 0.353 29.065 28.738 -0.045 0.000 1.295 426 Q HN 1.873 nan 8.270 nan 0.000 0.476 427 A N 1.365 124.257 122.820 0.121 0.000 2.344 427 A HA -0.313 4.010 4.320 0.006 0.000 0.305 427 A C 0.993 178.791 177.584 0.356 0.000 2.061 427 A CA 1.050 53.375 52.037 0.480 0.000 1.029 427 A CB -2.011 17.291 19.000 0.503 0.000 1.432 427 A HN 0.759 nan 8.150 nan 0.000 0.678 428 L N 0.556 121.897 121.223 0.196 0.000 2.369 428 L HA -0.117 4.226 4.340 0.006 0.000 0.220 428 L C 2.857 179.868 176.870 0.235 0.000 1.119 428 L CA 2.576 57.521 54.840 0.176 0.000 0.780 428 L CB -0.546 41.589 42.059 0.127 0.000 0.906 428 L HN 0.941 nan 8.230 nan 0.000 0.442 429 A N -0.592 122.340 122.820 0.186 0.000 1.903 429 A HA -0.082 4.241 4.320 0.006 0.000 0.213 429 A C 2.411 180.092 177.584 0.163 0.000 1.185 429 A CA 0.907 53.030 52.037 0.144 0.000 0.628 429 A CB -0.205 18.848 19.000 0.087 0.000 0.830 429 A HN 0.376 nan 8.150 nan 0.000 0.446 430 R N -0.011 120.615 120.500 0.211 0.000 2.057 430 R HA 0.086 4.429 4.340 0.006 0.000 0.229 430 R C 1.683 178.130 176.300 0.244 0.000 1.136 430 R CA 1.281 57.519 56.100 0.230 0.000 0.952 430 R CB -0.657 29.844 30.300 0.336 0.000 0.848 430 R HN 0.425 nan 8.270 nan 0.000 0.430 431 L N 0.820 122.204 121.223 0.269 0.000 2.642 431 L HA -0.024 4.320 4.340 0.006 0.000 0.236 431 L C 1.934 179.062 176.870 0.429 0.000 1.169 431 L CA 0.488 55.445 54.840 0.195 0.000 0.851 431 L CB -0.327 41.710 42.059 -0.036 0.000 0.968 431 L HN 0.257 nan 8.230 nan 0.000 0.453 432 A N -1.044 121.976 122.820 0.333 0.000 2.382 432 A HA 0.040 4.363 4.320 0.006 0.000 0.228 432 A C 2.011 179.628 177.584 0.055 0.000 1.217 432 A CA 0.040 52.169 52.037 0.155 0.000 0.923 432 A CB 0.158 19.230 19.000 0.121 0.000 0.979 432 A HN 0.215 nan 8.150 nan 0.000 0.515 433 E N 1.875 122.133 120.200 0.096 0.000 2.051 433 E HA -0.133 4.220 4.350 0.006 0.000 0.192 433 E C 0.627 177.252 176.600 0.041 0.000 0.991 433 E CA 1.508 57.944 56.400 0.059 0.000 0.799 433 E CB 0.013 29.756 29.700 0.073 0.000 0.748 433 E HN 0.657 nan 8.360 nan 0.000 0.449 434 E N 0.447 120.686 120.200 0.065 0.000 2.234 434 E HA 0.439 4.793 4.350 0.006 0.000 0.266 434 E C -1.111 175.535 176.600 0.078 0.000 0.877 434 E CA -0.534 55.901 56.400 0.058 0.000 0.758 434 E CB 1.474 31.217 29.700 0.071 0.000 1.170 434 E HN 0.023 nan 8.360 nan 0.000 0.415 435 D N 2.522 122.947 120.400 0.042 0.000 2.648 435 D HA -0.045 4.598 4.640 0.006 0.000 0.097 435 D C -2.234 174.000 176.300 -0.110 0.000 0.901 435 D CA -0.024 54.004 54.000 0.046 0.000 0.973 435 D CB -0.203 40.734 40.800 0.229 0.000 0.689 435 D HN 0.390 nan 8.370 nan 0.000 0.461 436 P HA -0.129 nan 4.420 nan 0.000 0.244 436 P C 1.196 178.426 177.300 -0.115 0.000 1.211 436 P CA 0.883 63.915 63.100 -0.113 0.000 0.760 436 P CB 0.338 32.006 31.700 -0.054 0.000 0.961 437 T N -0.988 113.517 114.554 -0.083 0.000 2.837 437 T HA -0.032 4.321 4.350 0.006 0.000 0.242 437 T C 1.112 175.827 174.700 0.025 0.000 1.044 437 T CA 0.043 62.141 62.100 -0.004 0.000 1.202 437 T CB -1.126 67.780 68.868 0.064 0.000 0.905 437 T HN 0.008 nan 8.240 nan 0.000 0.413 438 F N 2.008 122.028 119.950 0.116 0.000 2.373 438 F HA 0.585 5.115 4.527 0.006 0.000 0.285 438 F C 0.401 176.227 175.800 0.043 0.000 1.256 438 F CA -1.005 57.046 58.000 0.084 0.000 1.297 438 F CB -0.018 39.007 39.000 0.042 0.000 1.400 438 F HN 0.314 nan 8.300 nan 0.000 0.505 439 R N 0.069 120.783 120.500 0.358 0.000 2.563 439 R HA 0.420 4.763 4.340 0.006 0.000 0.262 439 R C -1.902 174.581 176.300 0.305 0.000 1.128 439 R CA -0.835 55.360 56.100 0.159 0.000 0.969 439 R CB 1.851 32.199 30.300 0.081 0.000 1.251 439 R HN 0.801 nan 8.270 nan 0.000 0.442 440 V N 2.383 122.433 119.914 0.227 0.000 2.405 440 V HA 0.483 4.607 4.120 0.006 0.000 0.264 440 V C -0.586 175.565 176.094 0.095 0.000 1.048 440 V CA 0.625 63.034 62.300 0.182 0.000 0.966 440 V CB 1.045 32.962 31.823 0.158 0.000 1.015 440 V HN 0.691 nan 8.190 nan 0.000 0.477 441 S N 3.921 119.673 115.700 0.087 0.000 2.599 441 S HA 0.624 5.098 4.470 0.006 0.000 0.294 441 S C 0.901 175.496 174.600 -0.010 0.000 1.094 441 S CA 0.052 58.279 58.200 0.045 0.000 0.931 441 S CB 2.079 65.345 63.200 0.110 0.000 1.093 441 S HN 1.182 nan 8.310 nan 0.000 0.488 442 T N 1.470 115.931 114.554 -0.154 0.000 2.674 442 T HA -0.020 4.333 4.350 0.006 0.000 0.198 442 T C -0.027 174.572 174.700 -0.169 0.000 1.562 442 T CA 1.327 63.281 62.100 -0.244 0.000 1.491 442 T CB -1.531 67.074 68.868 -0.437 0.000 0.915 442 T HN 0.933 nan 8.240 nan 0.000 0.365 443 H N 2.044 121.093 119.070 -0.036 0.000 3.233 443 H HA -0.053 4.506 4.556 0.006 0.000 0.253 443 H C -2.709 172.584 175.328 -0.059 0.000 0.664 443 H CA 0.091 56.104 56.048 -0.058 0.000 0.776 443 H CB -1.027 28.689 29.762 -0.077 0.000 1.338 443 H HN 0.463 nan 8.280 nan 0.000 0.274 449 T N 1.176 115.739 114.554 0.015 0.000 2.340 449 T HA -0.127 4.226 4.350 0.006 0.000 0.534 449 T C -0.303 174.409 174.700 0.020 0.000 0.845 449 T CA 1.050 63.159 62.100 0.014 0.000 2.838 449 T CB -1.232 67.639 68.868 0.005 0.000 1.755 449 T HN 0.627 nan 8.240 nan 0.000 0.500 450 I N 0.180 120.771 120.570 0.034 0.000 2.649 450 I HA 0.506 4.680 4.170 0.006 0.000 0.275 450 I C 0.141 176.286 176.117 0.047 0.000 1.180 450 I CA -1.319 60.005 61.300 0.041 0.000 1.049 450 I CB 0.782 38.823 38.000 0.068 0.000 1.234 450 I HN 0.424 nan 8.210 nan 0.000 0.506 451 I N 3.389 123.961 120.570 0.003 0.000 2.710 451 I HA 0.185 4.359 4.170 0.006 0.000 0.286 451 I C 0.674 176.810 176.117 0.030 0.000 1.181 451 I CA 0.508 61.798 61.300 -0.017 0.000 1.430 451 I CB 0.890 38.797 38.000 -0.155 0.000 1.367 451 I HN 0.748 nan 8.210 nan 0.000 0.577 452 S N 4.405 120.172 115.700 0.112 0.000 2.619 452 S HA 0.819 5.293 4.470 0.006 0.000 0.280 452 S C -0.558 174.134 174.600 0.152 0.000 1.150 452 S CA 0.181 58.445 58.200 0.108 0.000 0.978 452 S CB 1.518 64.781 63.200 0.106 0.000 1.041 452 S HN 1.358 nan 8.310 nan 0.000 0.485 453 G N 3.674 112.548 108.800 0.124 0.000 2.362 453 G HA2 0.347 4.311 3.960 0.006 0.000 0.656 453 G HA3 0.347 4.311 3.960 0.006 0.000 0.656 453 G C -0.393 174.665 174.900 0.263 0.000 1.376 453 G CA -0.446 44.754 45.100 0.167 0.000 0.971 453 G HN 1.555 nan 8.290 nan 0.000 0.636 454 M N -0.793 118.919 119.600 0.186 0.000 7.319 454 M HA -0.088 4.396 4.480 0.006 0.000 0.209 454 M C 1.284 177.709 176.300 0.208 0.000 0.480 454 M CA 1.633 57.004 55.300 0.117 0.000 1.311 454 M CB -0.190 32.341 32.600 -0.114 0.000 0.421 454 M HN 2.852 nan 8.290 nan 0.000 0.230 455 G N 3.456 112.296 108.800 0.067 0.000 2.855 455 G HA2 -0.143 3.820 3.960 0.006 0.000 0.289 455 G HA3 -0.143 3.820 3.960 0.006 0.000 0.289 455 G C -0.037 174.978 174.900 0.192 0.000 0.364 455 G CA 0.776 45.929 45.100 0.088 0.000 1.168 455 G HN 0.890 nan 8.290 nan 0.000 0.195 456 E N 1.411 121.670 120.200 0.099 0.000 2.975 456 E HA -0.092 4.261 4.350 0.006 0.000 0.269 456 E C 1.011 177.690 176.600 0.130 0.000 0.905 456 E CA -0.167 56.252 56.400 0.033 0.000 0.967 456 E CB 0.069 29.768 29.700 -0.000 0.000 0.925 456 E HN 0.504 nan 8.360 nan 0.000 0.507 457 L N 2.761 124.045 121.223 0.103 0.000 4.605 457 L HA -0.329 4.014 4.340 0.006 0.000 0.441 457 L C 1.307 178.408 176.870 0.385 0.000 1.115 457 L CA 2.240 57.187 54.840 0.178 0.000 0.959 457 L CB -2.589 39.554 42.059 0.141 0.000 1.867 457 L HN 0.853 nan 8.230 nan 0.000 0.980 458 H N -2.403 116.970 119.070 0.503 0.000 2.491 458 H HA -0.013 4.546 4.556 0.006 0.000 0.290 458 H C 1.824 177.207 175.328 0.091 0.000 1.050 458 H CA 1.579 57.900 56.048 0.455 0.000 1.309 458 H CB 0.020 30.073 29.762 0.486 0.000 1.392 458 H HN 0.335 nan 8.280 nan 0.000 0.554 459 L N 0.731 121.815 121.223 -0.231 0.000 1.970 459 L HA -0.121 4.223 4.340 0.006 0.000 0.212 459 L C 2.608 179.338 176.870 -0.234 0.000 1.071 459 L CA 2.030 56.672 54.840 -0.331 0.000 0.751 459 L CB -1.003 40.969 42.059 -0.146 0.000 0.889 459 L HN 0.267 nan 8.230 nan 0.000 0.432 460 E N -0.123 120.019 120.200 -0.097 0.000 2.219 460 E HA -0.196 4.157 4.350 0.006 0.000 0.198 460 E C 2.100 178.622 176.600 -0.130 0.000 0.998 460 E CA 1.020 57.369 56.400 -0.084 0.000 0.818 460 E CB -0.254 29.441 29.700 -0.009 0.000 0.741 460 E HN 0.465 nan 8.360 nan 0.000 0.477 461 I N -0.134 120.331 120.570 -0.175 0.000 2.252 461 I HA -0.240 3.934 4.170 0.006 0.000 0.245 461 I C 2.089 178.063 176.117 -0.239 0.000 1.102 461 I CA 0.894 62.061 61.300 -0.222 0.000 1.385 461 I CB -0.424 37.389 38.000 -0.311 0.000 1.064 461 I HN 0.099 nan 8.210 nan 0.000 0.414 462 I N 0.777 121.165 120.570 -0.303 0.000 2.423 462 I HA -0.231 3.942 4.170 0.006 0.000 0.254 462 I C 2.472 178.399 176.117 -0.317 0.000 1.151 462 I CA 1.153 62.231 61.300 -0.371 0.000 1.421 462 I CB -0.358 37.326 38.000 -0.527 0.000 1.079 462 I HN 0.091 nan 8.210 nan 0.000 0.431 463 V N 0.326 120.095 119.914 -0.242 0.000 2.548 463 V HA -0.236 3.888 4.120 0.006 0.000 0.249 463 V C 1.246 177.249 176.094 -0.151 0.000 1.055 463 V CA 1.839 64.034 62.300 -0.176 0.000 1.065 463 V CB -0.562 31.184 31.823 -0.129 0.000 0.681 463 V HN 0.351 nan 8.190 nan 0.000 0.462 464 D N -1.058 119.249 120.400 -0.155 0.000 2.363 464 D HA 0.134 4.778 4.640 0.006 0.000 0.214 464 D C 1.850 178.048 176.300 -0.171 0.000 1.093 464 D CA 0.123 54.046 54.000 -0.128 0.000 0.837 464 D CB 0.171 40.919 40.800 -0.086 0.000 0.948 464 D HN 0.244 nan 8.370 nan 0.000 0.507 465 R N -0.555 119.790 120.500 -0.258 0.000 2.437 465 R HA 0.291 4.635 4.340 0.006 0.000 0.257 465 R C 0.262 176.194 176.300 -0.613 0.000 0.927 465 R CA -0.078 55.794 56.100 -0.381 0.000 1.078 465 R CB 0.777 30.869 30.300 -0.347 0.000 1.161 465 R HN 0.081 nan 8.270 nan 0.000 0.529 466 L N -0.036 120.963 121.223 -0.373 0.000 2.727 466 L HA 0.266 4.609 4.340 0.006 0.000 0.210 466 L C 0.574 177.390 176.870 -0.088 0.000 1.934 466 L CA -0.355 54.336 54.840 -0.249 0.000 2.874 466 L CB 0.028 41.980 42.059 -0.177 0.000 2.806 466 L HN -0.246 nan 8.230 nan 0.000 0.676 467 K N 0.346 120.726 120.400 -0.033 0.000 3.612 467 K HA -0.232 4.091 4.320 0.006 0.000 0.211 467 K C 0.258 176.856 176.600 -0.003 0.000 0.415 467 K CA 0.653 56.938 56.287 -0.002 0.000 0.807 467 K CB -0.158 32.332 32.500 -0.016 0.000 0.716 467 K HN 0.256 nan 8.250 nan 0.000 0.394 468 R N -0.993 119.511 120.500 0.007 0.000 4.561 468 R HA -0.039 4.304 4.340 0.006 0.000 0.041 468 R C 1.229 177.551 176.300 0.036 0.000 0.784 468 R CA 0.703 56.807 56.100 0.005 0.000 2.141 468 R CB -0.408 29.876 30.300 -0.028 0.000 1.281 468 R HN 0.322 nan 8.270 nan 0.000 0.448 469 E N -0.266 119.931 120.200 -0.005 0.000 2.153 469 E HA -0.028 4.325 4.350 0.006 0.000 0.194 469 E C -0.343 176.489 176.600 0.386 0.000 0.988 469 E CA 1.037 57.461 56.400 0.040 0.000 0.811 469 E CB 0.283 29.874 29.700 -0.181 0.000 0.746 469 E HN -0.055 nan 8.360 nan 0.000 0.466 477 G N 0.205 109.002 108.800 -0.004 0.000 2.547 477 G HA2 -0.251 3.712 3.960 0.006 0.000 0.271 477 G HA3 -0.251 3.712 3.960 0.006 0.000 0.271 477 G C 0.171 175.078 174.900 0.011 0.000 1.209 477 G CA 0.899 46.003 45.100 0.008 0.000 0.959 477 G HN 1.972 nan 8.290 nan 0.000 0.563 478 K N 0.072 120.492 120.400 0.034 0.000 3.829 478 K HA -0.181 4.143 4.320 0.006 0.000 0.272 478 K C -2.277 174.357 176.600 0.056 0.000 0.783 478 K CA 0.814 57.136 56.287 0.059 0.000 0.588 478 K CB -1.080 31.462 32.500 0.071 0.000 1.798 478 K HN 0.321 nan 8.250 nan 0.000 0.435 479 P HA -0.063 nan 4.420 nan 0.000 0.269 479 P C -0.680 176.657 177.300 0.062 0.000 1.252 479 P CA 0.362 63.432 63.100 -0.049 0.000 0.780 479 P CB 0.727 32.306 31.700 -0.201 0.000 0.829 480 Q N 1.263 121.143 119.800 0.133 0.000 2.445 480 Q HA 0.669 5.013 4.340 0.006 0.000 0.281 480 Q C -0.591 175.535 176.000 0.211 0.000 1.101 480 Q CA -1.226 54.739 55.803 0.271 0.000 0.833 480 Q CB 0.677 29.576 28.738 0.269 0.000 1.416 480 Q HN 0.005 nan 8.270 nan 0.000 0.451 481 V N 0.334 120.302 119.914 0.090 0.000 3.214 481 V HA 0.516 4.639 4.120 0.006 0.000 0.306 481 V C 0.047 175.941 176.094 -0.333 0.000 1.078 481 V CA -0.398 61.759 62.300 -0.239 0.000 1.077 481 V CB 1.289 32.691 31.823 -0.702 0.000 1.121 481 V HN 0.918 nan 8.190 nan 0.000 0.468 482 A N 1.918 124.522 122.820 -0.359 0.000 3.094 482 A HA 0.539 4.863 4.320 0.006 0.000 0.288 482 A C -0.467 177.029 177.584 -0.146 0.000 1.519 482 A CA -0.328 51.651 52.037 -0.097 0.000 1.227 482 A CB -0.839 18.173 19.000 0.020 0.000 1.175 482 A HN 0.637 nan 8.150 nan 0.000 0.568 483 Y N 0.735 120.947 120.300 -0.147 0.000 2.281 483 Y HA 0.528 5.081 4.550 0.006 0.000 0.337 483 Y C 1.245 177.206 175.900 0.101 0.000 1.304 483 Y CA -0.146 57.815 58.100 -0.231 0.000 1.465 483 Y CB 0.588 38.655 38.460 -0.655 0.000 1.350 483 Y HN 0.467 nan 8.280 nan 0.000 0.575 484 R N 0.156 120.840 120.500 0.307 0.000 3.045 484 R HA 0.565 4.908 4.340 0.006 0.000 0.245 484 R C -1.229 175.184 176.300 0.188 0.000 1.333 484 R CA -1.096 55.173 56.100 0.283 0.000 1.036 484 R CB 1.758 32.225 30.300 0.279 0.000 1.340 484 R HN 0.733 nan 8.270 nan 0.000 0.488 485 E N 0.097 120.385 120.200 0.146 0.000 2.392 485 E HA 0.515 4.869 4.350 0.006 0.000 0.279 485 E C -1.216 175.431 176.600 0.078 0.000 0.964 485 E CA -0.618 55.839 56.400 0.095 0.000 0.777 485 E CB 2.881 32.635 29.700 0.090 0.000 1.249 485 E HN 0.424 nan 8.360 nan 0.000 0.449 486 T N 0.894 115.484 114.554 0.060 0.000 2.830 486 T HA 0.395 4.749 4.350 0.006 0.000 0.322 486 T C -0.868 173.857 174.700 0.043 0.000 1.501 486 T CA -0.783 61.350 62.100 0.056 0.000 1.036 486 T CB 1.142 70.051 68.868 0.067 0.000 1.379 486 T HN 0.530 nan 8.240 nan 0.000 0.493 487 I N -0.530 120.065 120.570 0.042 0.000 2.566 487 I HA 0.672 4.846 4.170 0.006 0.000 0.303 487 I C 1.177 177.313 176.117 0.033 0.000 0.983 487 I CA -0.526 60.794 61.300 0.033 0.000 1.235 487 I CB 1.556 39.576 38.000 0.033 0.000 1.386 487 I HN 0.750 nan 8.210 nan 0.000 0.494 488 T N -0.193 114.376 114.554 0.025 0.000 2.990 488 T HA 0.243 4.597 4.350 0.006 0.000 0.250 488 T C 0.493 175.204 174.700 0.019 0.000 1.041 488 T CA 0.038 62.152 62.100 0.023 0.000 1.010 488 T CB 0.005 68.884 68.868 0.018 0.000 1.003 488 T HN 0.686 nan 8.240 nan 0.000 0.499 489 K N 1.811 122.222 120.400 0.017 0.000 2.427 489 K HA 0.510 4.833 4.320 0.006 0.000 0.252 489 K C -3.265 173.343 176.600 0.013 0.000 0.931 489 K CA -2.458 53.837 56.287 0.013 0.000 0.793 489 K CB 2.116 34.621 32.500 0.009 0.000 1.211 489 K HN -0.141 nan 8.250 nan 0.000 0.426 490 P HA -0.071 nan 4.420 nan 0.000 0.266 490 P C -1.227 176.075 177.300 0.005 0.000 1.193 490 P CA -0.289 62.814 63.100 0.005 0.000 0.770 490 P CB 0.566 32.261 31.700 -0.007 0.000 0.836 491 V N -1.007 118.913 119.914 0.009 0.000 2.932 491 V HA 0.576 4.700 4.120 0.006 0.000 0.307 491 V C -1.300 174.807 176.094 0.021 0.000 1.147 491 V CA -0.844 61.465 62.300 0.014 0.000 0.951 491 V CB 2.482 34.318 31.823 0.022 0.000 1.031 491 V HN 0.466 nan 8.190 nan 0.000 0.426 492 D N 2.974 123.389 120.400 0.025 0.000 2.308 492 D HA 0.693 5.337 4.640 0.006 0.000 0.242 492 D C -0.096 176.264 176.300 0.099 0.000 1.059 492 D CA -0.078 53.953 54.000 0.052 0.000 0.830 492 D CB 2.215 43.009 40.800 -0.010 0.000 1.161 492 D HN 0.821 nan 8.370 nan 0.000 0.494 493 V N 1.316 121.313 119.914 0.137 0.000 4.114 493 V HA 0.788 4.912 4.120 0.006 0.000 0.293 493 V C -0.551 175.584 176.094 0.069 0.000 1.371 493 V CA -0.767 61.589 62.300 0.094 0.000 0.929 493 V CB 1.223 33.080 31.823 0.056 0.000 1.281 493 V HN 0.730 nan 8.190 nan 0.000 0.468 494 E N -0.745 119.469 120.200 0.024 0.000 2.537 494 E HA 0.572 4.926 4.350 0.006 0.000 0.301 494 E C -0.967 175.625 176.600 -0.014 0.000 0.990 494 E CA -0.196 56.195 56.400 -0.014 0.000 0.828 494 E CB 1.345 31.079 29.700 0.057 0.000 1.243 494 E HN 1.290 nan 8.360 nan 0.000 0.414 495 G N 2.734 111.494 108.800 -0.066 0.000 2.498 495 G HA2 0.737 4.701 3.960 0.006 0.000 0.312 495 G HA3 0.737 4.701 3.960 0.006 0.000 0.312 495 G C -1.209 173.701 174.900 0.016 0.000 1.230 495 G CA -0.554 44.518 45.100 -0.048 0.000 0.968 495 G HN 0.387 nan 8.290 nan 0.000 0.481 496 K N -0.604 119.788 120.400 -0.014 0.000 2.575 496 K HA 0.480 4.803 4.320 0.006 0.000 0.279 496 K C -2.318 174.279 176.600 -0.005 0.000 0.969 496 K CA -0.754 55.495 56.287 -0.063 0.000 0.868 496 K CB 2.781 35.246 32.500 -0.059 0.000 1.457 496 K HN 0.359 nan 8.250 nan 0.000 0.426 497 F N 2.760 122.506 119.950 -0.341 0.000 2.991 497 F HA 0.415 4.946 4.527 0.006 0.000 0.355 497 F C -1.963 173.683 175.800 -0.256 0.000 1.262 497 F CA -0.825 57.029 58.000 -0.244 0.000 1.127 497 F CB 0.663 39.531 39.000 -0.221 0.000 1.447 497 F HN 0.297 nan 8.300 nan 0.000 0.584 498 I N 6.257 126.632 120.570 -0.325 0.000 2.405 498 I HA 0.479 4.652 4.170 0.006 0.000 0.280 498 I C -0.361 175.523 176.117 -0.387 0.000 1.027 498 I CA -0.293 60.830 61.300 -0.295 0.000 1.161 498 I CB 0.916 38.833 38.000 -0.139 0.000 1.300 498 I HN 0.460 nan 8.210 nan 0.000 0.463 499 R N 3.024 123.222 120.500 -0.504 0.000 2.873 499 R HA 0.596 4.939 4.340 0.006 0.000 0.264 499 R C 0.288 176.447 176.300 -0.235 0.000 1.026 499 R CA -0.386 55.446 56.100 -0.446 0.000 1.002 499 R CB 1.260 31.139 30.300 -0.702 0.000 1.174 499 R HN 0.370 nan 8.270 nan 0.000 0.488 500 Q N -0.414 119.288 119.800 -0.162 0.000 2.211 500 Q HA 0.157 4.501 4.340 0.006 0.000 0.242 500 Q C -0.032 175.926 176.000 -0.070 0.000 0.825 500 Q CA 0.916 56.663 55.803 -0.094 0.000 0.951 500 Q CB 0.590 29.287 28.738 -0.070 0.000 1.130 500 Q HN 0.819 nan 8.270 nan 0.000 0.496 501 T N -0.742 113.762 114.554 -0.083 0.000 4.526 501 T HA -0.305 4.048 4.350 0.006 0.000 0.332 501 T C 0.865 175.552 174.700 -0.023 0.000 0.846 501 T CA 2.223 64.296 62.100 -0.044 0.000 1.955 501 T CB -1.361 67.492 68.868 -0.025 0.000 2.056 501 T HN 0.913 nan 8.240 nan 0.000 0.866 502 G N -0.763 108.020 108.800 -0.028 0.000 4.492 502 G HA2 -0.149 3.814 3.960 0.006 0.000 0.265 502 G HA3 -0.149 3.814 3.960 0.006 0.000 0.265 502 G C 0.987 175.878 174.900 -0.015 0.000 1.702 502 G CA 0.620 45.710 45.100 -0.016 0.000 1.266 502 G HN 1.413 nan 8.290 nan 0.000 0.643 503 G N 0.159 108.954 108.800 -0.008 0.000 2.762 503 G HA2 0.400 4.364 3.960 0.006 0.000 0.209 503 G HA3 0.400 4.364 3.960 0.006 0.000 0.209 503 G C 0.839 175.739 174.900 0.000 0.000 1.134 503 G CA 1.028 46.127 45.100 -0.003 0.000 0.781 503 G HN 0.643 nan 8.290 nan 0.000 0.528 504 R N 1.384 121.885 120.500 0.001 0.000 2.312 504 R HA 0.387 4.730 4.340 0.006 0.000 0.310 504 R C 0.057 176.359 176.300 0.003 0.000 1.064 504 R CA -0.539 55.567 56.100 0.010 0.000 0.983 504 R CB 0.447 30.760 30.300 0.022 0.000 1.139 504 R HN 0.081 nan 8.270 nan 0.000 0.536 505 G N 3.441 112.242 108.800 0.002 0.000 2.192 505 G HA2 -0.083 3.880 3.960 0.006 0.000 0.258 505 G HA3 -0.083 3.880 3.960 0.006 0.000 0.258 505 G C -0.329 174.580 174.900 0.014 0.000 1.185 505 G CA -0.015 45.077 45.100 -0.013 0.000 0.976 505 G HN 0.598 nan 8.290 nan 0.000 0.446 506 Q N 0.416 120.192 119.800 -0.040 0.000 2.222 506 Q HA 0.640 4.984 4.340 0.006 0.000 0.252 506 Q C -1.139 174.881 176.000 0.033 0.000 0.926 506 Q CA -0.563 55.244 55.803 0.006 0.000 0.899 506 Q CB 1.875 30.589 28.738 -0.040 0.000 1.250 506 Q HN 0.679 nan 8.270 nan 0.000 0.441 507 Y N -0.372 119.926 120.300 -0.004 0.000 2.519 507 Y HA 0.665 5.219 4.550 0.006 0.000 0.336 507 Y C -1.026 174.813 175.900 -0.102 0.000 1.089 507 Y CA -0.482 57.600 58.100 -0.031 0.000 1.025 507 Y CB 2.122 40.577 38.460 -0.010 0.000 1.318 507 Y HN 0.597 nan 8.280 nan 0.000 0.452 508 G N 3.030 111.474 108.800 -0.594 0.000 2.750 508 G HA2 0.468 4.432 3.960 0.006 0.000 0.298 508 G HA3 0.468 4.432 3.960 0.006 0.000 0.298 508 G C -2.762 171.721 174.900 -0.695 0.000 1.412 508 G CA -0.694 43.845 45.100 -0.935 0.000 1.078 508 G HN 0.981 nan 8.290 nan 0.000 0.573 509 H N 0.410 119.073 119.070 -0.678 0.000 3.083 509 H HA 0.665 5.224 4.556 0.006 0.000 0.339 509 H C -0.880 174.334 175.328 -0.190 0.000 1.020 509 H CA -0.378 55.458 56.048 -0.353 0.000 1.360 509 H CB 1.716 31.334 29.762 -0.240 0.000 1.811 509 H HN 0.993 nan 8.280 nan 0.000 0.493 510 V N 1.843 121.438 119.914 -0.530 0.000 3.074 510 V HA 0.701 4.824 4.120 0.006 0.000 0.314 510 V C -0.947 174.838 176.094 -0.515 0.000 1.117 510 V CA -1.032 61.015 62.300 -0.423 0.000 1.014 510 V CB 2.256 33.996 31.823 -0.138 0.000 1.057 510 V HN 0.759 nan 8.190 nan 0.000 0.438 511 K N 3.025 123.150 120.400 -0.458 0.000 2.463 511 K HA 0.732 5.056 4.320 0.006 0.000 0.255 511 K C -0.868 175.537 176.600 -0.326 0.000 0.942 511 K CA -0.494 55.526 56.287 -0.444 0.000 0.814 511 K CB 2.087 34.124 32.500 -0.772 0.000 1.122 511 K HN 0.885 nan 8.250 nan 0.000 0.425 512 I N -1.649 118.937 120.570 0.027 0.000 3.445 512 I HA 0.573 4.746 4.170 0.006 0.000 0.303 512 I C -1.104 175.192 176.117 0.298 0.000 1.129 512 I CA -1.210 60.202 61.300 0.186 0.000 0.989 512 I CB 1.915 39.972 38.000 0.094 0.000 1.314 512 I HN 0.290 nan 8.210 nan 0.000 0.488 513 K N 1.937 122.433 120.400 0.158 0.000 2.740 513 K HA 0.444 4.767 4.320 0.006 0.000 0.246 513 K C -1.518 175.102 176.600 0.033 0.000 1.021 513 K CA -0.517 55.805 56.287 0.060 0.000 1.021 513 K CB 2.214 34.691 32.500 -0.038 0.000 1.233 513 K HN 0.488 nan 8.250 nan 0.000 0.497 514 V N 1.001 120.942 119.914 0.044 0.000 2.546 514 V HA 0.397 4.521 4.120 0.006 0.000 0.284 514 V C 0.243 176.357 176.094 0.033 0.000 1.050 514 V CA -0.462 61.868 62.300 0.050 0.000 0.981 514 V CB 1.097 32.956 31.823 0.059 0.000 0.990 514 V HN 0.680 nan 8.190 nan 0.000 0.474 515 E N 3.807 124.031 120.200 0.040 0.000 2.433 515 E HA 0.520 4.873 4.350 0.006 0.000 0.273 515 E C -2.901 173.724 176.600 0.041 0.000 0.950 515 E CA -2.112 54.305 56.400 0.028 0.000 0.796 515 E CB 2.944 32.651 29.700 0.012 0.000 1.330 515 E HN 0.469 nan 8.360 nan 0.000 0.455 516 P HA 0.329 nan 4.420 nan 0.000 0.288 516 P C -1.038 176.287 177.300 0.042 0.000 1.267 516 P CA -0.366 62.759 63.100 0.042 0.000 0.815 516 P CB 0.832 32.553 31.700 0.034 0.000 0.989 517 L N 4.395 125.650 121.223 0.054 0.000 2.342 517 L HA 0.525 4.868 4.340 0.006 0.000 0.271 517 L C -2.294 174.606 176.870 0.050 0.000 1.008 517 L CA -2.674 52.196 54.840 0.050 0.000 0.818 517 L CB 2.250 44.347 42.059 0.064 0.000 1.296 517 L HN 0.196 nan 8.230 nan 0.000 0.427 518 P HA -0.090 nan 4.420 nan 0.000 0.263 518 P C -0.896 176.436 177.300 0.054 0.000 1.162 518 P CA 0.177 63.303 63.100 0.043 0.000 0.758 518 P CB 0.286 32.007 31.700 0.036 0.000 0.773 519 R N 2.712 123.248 120.500 0.060 0.000 2.458 519 R HA 0.291 4.635 4.340 0.006 0.000 0.303 519 R C 1.474 177.814 176.300 0.067 0.000 1.013 519 R CA 1.700 57.845 56.100 0.074 0.000 1.026 519 R CB -0.720 29.634 30.300 0.090 0.000 0.948 519 R HN 0.794 nan 8.270 nan 0.000 0.417 520 G N 1.767 110.605 108.800 0.063 0.000 2.339 520 G HA2 -0.246 3.717 3.960 0.006 0.000 0.209 520 G HA3 -0.246 3.717 3.960 0.006 0.000 0.209 520 G C 0.043 174.971 174.900 0.047 0.000 1.015 520 G CA -0.004 45.129 45.100 0.054 0.000 0.635 520 G HN 0.649 nan 8.290 nan 0.000 0.499 521 S N 0.856 116.586 115.700 0.050 0.000 2.580 521 S HA 0.531 5.005 4.470 0.006 0.000 0.266 521 S C 1.312 175.950 174.600 0.064 0.000 1.354 521 S CA 0.462 58.691 58.200 0.049 0.000 1.008 521 S CB 1.136 64.364 63.200 0.047 0.000 0.898 521 S HN 1.190 nan 8.310 nan 0.000 0.555 522 G N 0.204 109.048 108.800 0.072 0.000 3.182 522 G HA2 0.479 4.442 3.960 0.006 0.000 0.167 522 G HA3 0.479 4.442 3.960 0.006 0.000 0.167 522 G C -0.719 174.294 174.900 0.187 0.000 1.537 522 G CA -0.210 44.956 45.100 0.110 0.000 1.046 522 G HN 0.507 nan 8.290 nan 0.000 0.580 523 F N 0.777 120.753 119.950 0.043 0.000 2.432 523 F HA 0.697 5.228 4.527 0.006 0.000 0.329 523 F C -0.373 175.468 175.800 0.068 0.000 1.076 523 F CA -1.845 56.190 58.000 0.058 0.000 1.018 523 F CB 1.675 40.715 39.000 0.065 0.000 1.201 523 F HN 0.296 nan 8.300 nan 0.000 0.489 524 E N 4.980 124.917 120.200 -0.438 0.000 2.294 524 E HA 0.198 4.551 4.350 0.006 0.000 0.272 524 E C -2.077 174.186 176.600 -0.563 0.000 0.896 524 E CA -0.522 55.568 56.400 -0.517 0.000 0.802 524 E CB 2.296 31.898 29.700 -0.164 0.000 1.267 524 E HN 0.537 nan 8.360 nan 0.000 0.406 525 F N 3.624 123.167 119.950 -0.678 0.000 2.467 525 F HA 0.528 5.059 4.527 0.006 0.000 0.336 525 F C -1.089 174.620 175.800 -0.151 0.000 1.123 525 F CA -0.468 57.343 58.000 -0.315 0.000 0.964 525 F CB 0.993 39.847 39.000 -0.244 0.000 1.136 525 F HN 0.154 nan 8.300 nan 0.000 0.447 526 V N 4.543 124.076 119.914 -0.635 0.000 3.078 526 V HA 0.435 4.559 4.120 0.006 0.000 0.311 526 V C -1.071 174.797 176.094 -0.376 0.000 1.138 526 V CA -1.080 61.046 62.300 -0.290 0.000 1.007 526 V CB 2.316 34.028 31.823 -0.186 0.000 1.045 526 V HN 0.690 nan 8.190 nan 0.000 0.432 527 N N 0.898 119.548 118.700 -0.083 0.000 2.392 527 N HA 0.650 5.393 4.740 0.006 0.000 0.283 527 N C 0.187 175.697 175.510 -0.000 0.000 1.003 527 N CA 0.143 53.190 53.050 -0.006 0.000 0.892 527 N CB 2.108 40.665 38.487 0.117 0.000 1.193 527 N HN 0.830 nan 8.380 nan 0.000 0.487 528 A N 3.702 126.532 122.820 0.016 0.000 2.382 528 A HA 0.237 4.560 4.320 0.006 0.000 0.228 528 A C 0.492 178.108 177.584 0.054 0.000 1.217 528 A CA -0.105 51.960 52.037 0.048 0.000 0.923 528 A CB 0.138 19.202 19.000 0.106 0.000 0.979 528 A HN 0.569 nan 8.150 nan 0.000 0.515 529 I N 2.539 123.135 120.570 0.043 0.000 2.752 529 I HA 0.053 4.226 4.170 0.006 0.000 0.286 529 I C 0.191 176.325 176.117 0.029 0.000 1.180 529 I CA 0.472 61.790 61.300 0.030 0.000 1.404 529 I CB -0.315 37.705 38.000 0.034 0.000 1.389 529 I HN 0.165 nan 8.210 nan 0.000 0.549 530 V N 2.697 122.625 119.914 0.024 0.000 2.513 530 V HA 0.831 4.954 4.120 0.006 0.000 0.299 530 V C 0.829 176.933 176.094 0.017 0.000 1.035 530 V CA -0.731 61.582 62.300 0.022 0.000 0.889 530 V CB 1.088 32.927 31.823 0.026 0.000 0.988 530 V HN 1.053 nan 8.190 nan 0.000 0.440 531 G N 2.798 111.608 108.800 0.017 0.000 2.334 531 G HA2 0.138 4.102 3.960 0.006 0.000 0.279 531 G HA3 0.138 4.102 3.960 0.006 0.000 0.279 531 G C 0.862 175.770 174.900 0.014 0.000 0.918 531 G CA 0.623 45.733 45.100 0.017 0.000 1.314 531 G HN 2.648 nan 8.290 nan 0.000 0.463 532 G N -1.625 107.180 108.800 0.008 0.000 2.862 532 G HA2 0.141 4.105 3.960 0.006 0.000 0.334 532 G HA3 0.141 4.105 3.960 0.006 0.000 0.334 532 G C 0.823 175.692 174.900 -0.051 0.000 0.154 532 G CA 0.299 45.395 45.100 -0.007 0.000 1.240 532 G HN 1.614 nan 8.290 nan 0.000 0.465 533 V N 3.500 123.328 119.914 -0.143 0.000 3.359 533 V HA 0.278 4.402 4.120 0.006 0.000 0.270 533 V C 0.444 176.189 176.094 -0.581 0.000 1.583 533 V CA 0.086 62.201 62.300 -0.307 0.000 1.019 533 V CB 0.409 32.148 31.823 -0.140 0.000 0.831 533 V HN 0.680 nan 8.190 nan 0.000 0.426 534 I N 3.978 124.403 120.570 -0.242 0.000 2.503 534 I HA 0.397 4.571 4.170 0.006 0.000 0.282 534 I C -2.822 173.291 176.117 -0.006 0.000 1.059 534 I CA -2.155 59.151 61.300 0.009 0.000 1.081 534 I CB 2.229 40.314 38.000 0.142 0.000 1.210 534 I HN 0.070 nan 8.210 nan 0.000 0.450 535 P HA 0.093 nan 4.420 nan 0.000 0.267 535 P C 0.691 177.909 177.300 -0.137 0.000 1.205 535 P CA -0.261 62.826 63.100 -0.021 0.000 0.765 535 P CB 0.689 32.386 31.700 -0.006 0.000 0.828 536 K N 3.577 123.924 120.400 -0.088 0.000 2.318 536 K HA -0.254 4.069 4.320 0.006 0.000 0.204 536 K C 1.362 177.882 176.600 -0.133 0.000 1.044 536 K CA 2.066 58.307 56.287 -0.078 0.000 0.932 536 K CB -0.464 32.006 32.500 -0.051 0.000 0.734 536 K HN 0.503 nan 8.250 nan 0.000 0.473 537 E N 0.158 120.196 120.200 -0.269 0.000 2.152 537 E HA -0.202 4.151 4.350 0.006 0.000 0.192 537 E C 1.290 177.718 176.600 -0.287 0.000 0.983 537 E CA 0.974 57.173 56.400 -0.335 0.000 0.818 537 E CB -0.337 29.054 29.700 -0.515 0.000 0.758 537 E HN 0.507 nan 8.360 nan 0.000 0.467 538 Y N 1.106 121.287 120.300 -0.197 0.000 2.365 538 Y HA 0.165 4.718 4.550 0.006 0.000 0.293 538 Y C 2.369 178.200 175.900 -0.114 0.000 1.119 538 Y CA -0.532 57.397 58.100 -0.286 0.000 1.203 538 Y CB -0.478 37.481 38.460 -0.834 0.000 1.026 538 Y HN -0.069 nan 8.280 nan 0.000 0.549 539 I N 0.443 121.061 120.570 0.081 0.000 2.231 539 I HA -0.345 3.829 4.170 0.006 0.000 0.251 539 I C -0.751 175.373 176.117 0.012 0.000 1.076 539 I CA 1.789 63.141 61.300 0.087 0.000 1.347 539 I CB -1.347 36.696 38.000 0.072 0.000 1.038 539 I HN 0.164 nan 8.210 nan 0.000 0.429 540 P HA -0.054 nan 4.420 nan 0.000 0.218 540 P C 1.465 178.757 177.300 -0.013 0.000 1.152 540 P CA 1.502 64.575 63.100 -0.046 0.000 0.826 540 P CB 0.040 31.725 31.700 -0.025 0.000 0.790 541 A N -0.614 122.237 122.820 0.053 0.000 1.972 541 A HA -0.133 4.191 4.320 0.006 0.000 0.219 541 A C 2.211 179.833 177.584 0.064 0.000 1.169 541 A CA 1.599 53.679 52.037 0.071 0.000 0.635 541 A CB -1.631 17.443 19.000 0.124 0.000 0.810 541 A HN -0.003 nan 8.150 nan 0.000 0.446 542 V N 0.109 120.075 119.914 0.087 0.000 2.239 542 V HA -0.295 3.828 4.120 0.006 0.000 0.242 542 V C 2.497 178.586 176.094 -0.009 0.000 1.038 542 V CA 2.048 64.402 62.300 0.090 0.000 1.002 542 V CB -1.102 30.825 31.823 0.173 0.000 0.641 542 V HN 0.655 nan 8.190 nan 0.000 0.449 543 Q N 0.001 119.697 119.800 -0.173 0.000 2.325 543 Q HA -0.303 4.040 4.340 0.006 0.000 0.211 543 Q C 2.196 178.129 176.000 -0.112 0.000 0.988 543 Q CA 1.677 57.280 55.803 -0.333 0.000 0.887 543 Q CB -0.293 28.092 28.738 -0.589 0.000 0.915 543 Q HN 0.575 nan 8.270 nan 0.000 0.440 544 K N 0.191 120.553 120.400 -0.063 0.000 2.166 544 K HA -0.036 4.287 4.320 0.006 0.000 0.201 544 K C 2.057 178.640 176.600 -0.028 0.000 1.052 544 K CA 0.845 57.111 56.287 -0.035 0.000 0.969 544 K CB -0.020 32.466 32.500 -0.024 0.000 0.761 544 K HN 0.218 nan 8.250 nan 0.000 0.459 545 G N 1.886 110.675 108.800 -0.018 0.000 2.418 545 G HA2 -0.210 3.753 3.960 0.006 0.000 0.217 545 G HA3 -0.210 3.753 3.960 0.006 0.000 0.217 545 G C 1.539 176.421 174.900 -0.030 0.000 1.158 545 G CA 0.689 45.772 45.100 -0.030 0.000 0.771 545 G HN 0.196 nan 8.290 nan 0.000 0.545 546 I N 0.364 120.932 120.570 -0.003 0.000 2.076 546 I HA -0.190 3.984 4.170 0.006 0.000 0.237 546 I C 2.613 178.680 176.117 -0.083 0.000 1.059 546 I CA 1.526 62.826 61.300 -0.001 0.000 1.317 546 I CB -0.321 37.748 38.000 0.114 0.000 1.037 546 I HN 0.226 nan 8.210 nan 0.000 0.398 547 E N 0.625 120.777 120.200 -0.081 0.000 2.393 547 E HA -0.257 4.097 4.350 0.006 0.000 0.201 547 E C 1.679 178.221 176.600 -0.096 0.000 1.025 547 E CA 1.147 57.476 56.400 -0.119 0.000 0.856 547 E CB 0.100 29.774 29.700 -0.044 0.000 0.771 547 E HN 0.540 nan 8.360 nan 0.000 0.526 548 E N -1.152 119.005 120.200 -0.073 0.000 2.307 548 E HA 0.056 4.410 4.350 0.006 0.000 0.195 548 E C 1.798 178.363 176.600 -0.059 0.000 0.975 548 E CA 0.435 56.800 56.400 -0.058 0.000 0.878 548 E CB 0.243 29.915 29.700 -0.048 0.000 0.845 548 E HN 0.237 nan 8.360 nan 0.000 0.488 549 A N 1.611 124.391 122.820 -0.066 0.000 1.930 549 A HA -0.142 4.182 4.320 0.006 0.000 0.217 549 A C 2.062 179.609 177.584 -0.062 0.000 1.175 549 A CA 1.000 53.003 52.037 -0.057 0.000 0.627 549 A CB -0.332 18.637 19.000 -0.052 0.000 0.815 549 A HN 0.146 nan 8.150 nan 0.000 0.443 550 M N -0.426 119.113 119.600 -0.102 0.000 2.748 550 M HA -0.044 4.440 4.480 0.006 0.000 0.241 550 M C 1.534 177.802 176.300 -0.052 0.000 1.080 550 M CA 0.729 55.968 55.300 -0.101 0.000 1.068 550 M CB -0.791 31.692 32.600 -0.195 0.000 1.536 550 M HN 0.395 nan 8.290 nan 0.000 0.540 551 Q N 0.971 120.747 119.800 -0.040 0.000 2.165 551 Q HA 0.081 4.424 4.340 0.006 0.000 0.197 551 Q C 0.184 176.172 176.000 -0.020 0.000 0.952 551 Q CA 0.856 56.649 55.803 -0.015 0.000 0.848 551 Q CB 0.557 29.289 28.738 -0.010 0.000 0.931 551 Q HN 0.417 nan 8.270 nan 0.000 0.470 552 S N 0.550 116.240 115.700 -0.017 0.000 2.158 552 S HA 0.403 4.877 4.470 0.006 0.000 0.160 552 S C -0.073 174.543 174.600 0.027 0.000 1.693 552 S CA -0.451 57.746 58.200 -0.005 0.000 1.251 552 S CB 1.051 64.237 63.200 -0.023 0.000 1.153 552 S HN 0.334 nan 8.310 nan 0.000 0.439 553 G N 3.140 111.975 108.800 0.058 0.000 2.163 553 G HA2 0.112 4.075 3.960 0.006 0.000 0.239 553 G HA3 0.112 4.075 3.960 0.006 0.000 0.239 553 G C -1.505 173.429 174.900 0.056 0.000 1.148 553 G CA -0.658 44.480 45.100 0.063 0.000 0.880 553 G HN 0.310 nan 8.290 nan 0.000 0.466 554 P HA -0.219 nan 4.420 nan 0.000 0.219 554 P C 1.854 179.169 177.300 0.024 0.000 1.153 554 P CA 0.992 64.105 63.100 0.023 0.000 0.865 554 P CB 0.153 31.862 31.700 0.015 0.000 0.788 555 L N -1.311 119.927 121.223 0.026 0.000 1.893 555 L HA -0.054 4.290 4.340 0.006 0.000 0.218 555 L C 2.269 179.154 176.870 0.025 0.000 1.124 555 L CA 1.154 55.999 54.840 0.010 0.000 0.850 555 L CB -0.989 41.063 42.059 -0.012 0.000 0.904 555 L HN -0.147 nan 8.230 nan 0.000 0.462 556 I N -2.676 117.913 120.570 0.032 0.000 3.793 556 I HA 0.339 4.513 4.170 0.006 0.000 0.315 556 I C 0.941 177.220 176.117 0.270 0.000 1.275 556 I CA 0.455 61.800 61.300 0.075 0.000 1.214 556 I CB -0.369 37.575 38.000 -0.094 0.000 1.018 556 I HN 0.541 nan 8.210 nan 0.000 0.439 557 G N 1.496 110.436 108.800 0.234 0.000 2.212 557 G HA2 -0.244 3.719 3.960 0.006 0.000 0.255 557 G HA3 -0.244 3.719 3.960 0.006 0.000 0.255 557 G C -0.356 174.725 174.900 0.302 0.000 1.062 557 G CA -0.231 44.999 45.100 0.217 0.000 0.815 557 G HN 0.320 nan 8.290 nan 0.000 0.497 558 F N -0.544 119.426 119.950 0.033 0.000 2.557 558 F HA 0.624 5.154 4.527 0.006 0.000 0.336 558 F C -1.864 173.952 175.800 0.027 0.000 1.058 558 F CA -2.877 55.148 58.000 0.043 0.000 0.988 558 F CB 1.074 40.132 39.000 0.097 0.000 1.275 558 F HN -0.197 nan 8.300 nan 0.000 0.488 559 P HA -0.044 nan 4.420 nan 0.000 0.253 559 P C -0.629 176.724 177.300 0.088 0.000 1.159 559 P CA 0.283 63.435 63.100 0.087 0.000 0.779 559 P CB -0.104 31.637 31.700 0.068 0.000 0.745 560 V N 5.779 125.719 119.914 0.042 0.000 2.529 560 V HA 0.084 4.208 4.120 0.006 0.000 0.292 560 V C 1.047 177.149 176.094 0.013 0.000 1.028 560 V CA 0.517 62.835 62.300 0.030 0.000 1.074 560 V CB 0.478 32.300 31.823 -0.003 0.000 0.958 560 V HN 0.354 nan 8.190 nan 0.000 0.481 561 V N 1.388 121.328 119.914 0.044 0.000 3.145 561 V HA 0.654 4.777 4.120 0.006 0.000 0.311 561 V C -0.045 176.095 176.094 0.078 0.000 1.238 561 V CA -1.194 61.136 62.300 0.052 0.000 1.066 561 V CB 1.514 33.368 31.823 0.052 0.000 1.144 561 V HN 0.660 nan 8.190 nan 0.000 0.465 562 D N 1.015 121.473 120.400 0.097 0.000 2.745 562 D HA -0.181 4.463 4.640 0.006 0.000 0.225 562 D C -0.124 176.248 176.300 0.121 0.000 1.212 562 D CA 1.707 55.772 54.000 0.108 0.000 0.632 562 D CB -1.178 39.672 40.800 0.084 0.000 0.994 562 D HN 0.902 nan 8.370 nan 0.000 0.407 563 I N -3.853 116.822 120.570 0.175 0.000 2.957 563 I HA 0.546 4.719 4.170 0.006 0.000 0.310 563 I C -0.128 176.131 176.117 0.236 0.000 1.063 563 I CA -1.219 60.185 61.300 0.173 0.000 1.033 563 I CB 2.541 40.628 38.000 0.146 0.000 1.230 563 I HN -0.214 nan 8.210 nan 0.000 0.447 564 K N 3.919 124.409 120.400 0.151 0.000 2.527 564 K HA 0.512 4.836 4.320 0.006 0.000 0.240 564 K C -1.682 174.965 176.600 0.079 0.000 0.989 564 K CA -0.536 55.808 56.287 0.095 0.000 0.985 564 K CB 1.530 34.044 32.500 0.022 0.000 1.221 564 K HN 0.637 nan 8.250 nan 0.000 0.458 565 V N 3.677 123.676 119.914 0.142 0.000 2.408 565 V HA 0.185 4.309 4.120 0.006 0.000 0.267 565 V C 0.072 176.019 176.094 -0.244 0.000 1.047 565 V CA -0.281 62.061 62.300 0.069 0.000 0.937 565 V CB 1.190 33.206 31.823 0.322 0.000 0.999 565 V HN 0.706 nan 8.190 nan 0.000 0.472 566 T N 6.366 120.799 114.554 -0.201 0.000 2.779 566 T HA 0.506 4.860 4.350 0.006 0.000 0.280 566 T C -0.504 174.091 174.700 -0.174 0.000 0.987 566 T CA -0.291 61.639 62.100 -0.283 0.000 0.966 566 T CB 1.163 69.952 68.868 -0.133 0.000 0.933 566 T HN 0.406 nan 8.240 nan 0.000 0.442 567 L N 5.492 126.542 121.223 -0.288 0.000 2.290 567 L HA 0.415 4.759 4.340 0.006 0.000 0.284 567 L C 0.137 177.027 176.870 0.033 0.000 1.078 567 L CA 0.027 54.827 54.840 -0.068 0.000 0.815 567 L CB 0.433 42.514 42.059 0.037 0.000 1.162 567 L HN 0.820 nan 8.230 nan 0.000 0.435 568 Y N 0.996 121.269 120.300 -0.046 0.000 2.437 568 Y HA 0.566 5.119 4.550 0.006 0.000 0.266 568 Y C -0.110 175.783 175.900 -0.013 0.000 1.077 568 Y CA -0.663 57.418 58.100 -0.032 0.000 1.235 568 Y CB 0.261 38.699 38.460 -0.037 0.000 1.303 568 Y HN 0.551 nan 8.280 nan 0.000 0.536 569 D N -1.004 119.013 120.400 -0.638 0.000 2.713 569 D HA 0.593 5.237 4.640 0.006 0.000 0.306 569 D C -0.335 175.744 176.300 -0.369 0.000 1.299 569 D CA 0.214 53.955 54.000 -0.432 0.000 0.823 569 D CB 1.703 42.199 40.800 -0.506 0.000 1.353 569 D HN 0.493 nan 8.370 nan 0.000 0.447 570 G N -0.371 108.301 108.800 -0.213 0.000 2.404 570 G HA2 0.550 4.514 3.960 0.006 0.000 0.253 570 G HA3 0.550 4.514 3.960 0.006 0.000 0.253 570 G C -1.454 173.547 174.900 0.168 0.000 1.253 570 G CA 0.166 45.136 45.100 -0.217 0.000 0.917 570 G HN 1.322 nan 8.290 nan 0.000 0.480 571 S N -1.448 114.439 115.700 0.311 0.000 2.645 571 S HA 0.807 5.281 4.470 0.006 0.000 0.268 571 S C -1.514 173.449 174.600 0.605 0.000 1.110 571 S CA 0.009 58.428 58.200 0.366 0.000 0.823 571 S CB 1.673 65.138 63.200 0.441 0.000 1.091 571 S HN 2.502 nan 8.310 nan 0.000 0.466 572 Y N -0.964 119.583 120.300 0.411 0.000 2.689 572 Y HA 0.637 5.191 4.550 0.006 0.000 0.333 572 Y C -1.128 174.785 175.900 0.022 0.000 1.208 572 Y CA -1.408 56.948 58.100 0.427 0.000 1.055 572 Y CB -0.085 38.794 38.460 0.699 0.000 1.304 572 Y HN 1.079 nan 8.280 nan 0.000 0.455 573 H N 2.140 121.139 119.070 -0.119 0.000 2.479 573 H HA 0.237 4.796 4.556 0.006 0.000 0.335 573 H C 0.808 175.971 175.328 -0.275 0.000 1.142 573 H CA 0.103 55.972 56.048 -0.298 0.000 1.234 573 H CB 1.985 31.574 29.762 -0.289 0.000 1.503 573 H HN 0.894 nan 8.280 nan 0.000 0.510 574 E N 2.285 122.139 120.200 -0.576 0.000 2.333 574 E HA -0.126 4.228 4.350 0.006 0.000 0.198 574 E C 1.168 177.599 176.600 -0.282 0.000 1.007 574 E CA 1.504 57.622 56.400 -0.469 0.000 0.845 574 E CB 0.167 29.612 29.700 -0.426 0.000 0.766 574 E HN 0.391 nan 8.360 nan 0.000 0.507 575 V N -3.445 116.329 119.914 -0.233 0.000 3.283 575 V HA 0.117 4.240 4.120 0.006 0.000 0.265 575 V C 1.029 177.194 176.094 0.119 0.000 1.672 575 V CA 0.099 62.377 62.300 -0.035 0.000 1.020 575 V CB 0.647 32.438 31.823 -0.053 0.000 0.854 575 V HN -0.122 nan 8.190 nan 0.000 0.408 576 D N 1.858 122.428 120.400 0.283 0.000 2.323 576 D HA 0.154 4.797 4.640 0.006 0.000 0.209 576 D C 1.232 177.684 176.300 0.253 0.000 0.973 576 D CA 0.740 54.903 54.000 0.272 0.000 0.874 576 D CB 0.540 41.480 40.800 0.233 0.000 0.930 576 D HN 0.553 nan 8.370 nan 0.000 0.521 577 S N -0.099 115.791 115.700 0.316 0.000 2.617 577 S HA 0.312 4.786 4.470 0.006 0.000 0.255 577 S C 0.838 175.573 174.600 0.225 0.000 1.318 577 S CA -0.273 58.170 58.200 0.406 0.000 0.978 577 S CB 1.152 64.733 63.200 0.634 0.000 0.961 577 S HN 0.345 nan 8.310 nan 0.000 0.582 578 S N -0.750 114.992 115.700 0.069 0.000 2.862 578 S HA 0.341 4.815 4.470 0.006 0.000 0.300 578 S C 0.417 174.829 174.600 -0.314 0.000 1.240 578 S CA -0.586 57.598 58.200 -0.028 0.000 1.025 578 S CB 1.022 64.281 63.200 0.098 0.000 1.340 578 S HN 0.702 nan 8.310 nan 0.000 0.544 579 E N -0.068 120.114 120.200 -0.029 0.000 2.152 579 E HA 0.056 4.410 4.350 0.006 0.000 0.195 579 E C 1.653 178.293 176.600 0.067 0.000 0.934 579 E CA 0.211 56.616 56.400 0.008 0.000 0.869 579 E CB -0.094 29.680 29.700 0.123 0.000 0.842 579 E HN 0.606 nan 8.360 nan 0.000 0.472 580 M N 1.026 120.675 119.600 0.082 0.000 2.706 580 M HA -0.056 4.428 4.480 0.006 0.000 0.253 580 M C 1.224 177.592 176.300 0.113 0.000 1.063 580 M CA 1.211 56.560 55.300 0.082 0.000 1.067 580 M CB -0.492 32.163 32.600 0.090 0.000 1.423 580 M HN 0.217 nan 8.290 nan 0.000 0.530 581 A N -1.135 121.791 122.820 0.177 0.000 2.035 581 A HA 0.114 4.437 4.320 0.006 0.000 0.208 581 A C 1.158 178.790 177.584 0.080 0.000 1.206 581 A CA 0.048 52.224 52.037 0.232 0.000 0.773 581 A CB -0.348 18.817 19.000 0.275 0.000 0.878 581 A HN 0.461 nan 8.150 nan 0.000 0.469 582 F N 0.203 120.091 119.950 -0.103 0.000 2.765 582 F HA 0.271 4.801 4.527 0.006 0.000 0.302 582 F C 1.864 177.628 175.800 -0.060 0.000 1.111 582 F CA 0.647 58.603 58.000 -0.074 0.000 1.359 582 F CB 0.218 39.176 39.000 -0.070 0.000 1.097 582 F HN 0.196 nan 8.300 nan 0.000 0.577 583 K N -0.108 120.335 120.400 0.072 0.000 2.244 583 K HA 0.032 4.355 4.320 0.006 0.000 0.200 583 K C 1.920 178.458 176.600 -0.103 0.000 1.052 583 K CA 0.576 56.863 56.287 0.000 0.000 0.980 583 K CB 0.077 32.574 32.500 -0.005 0.000 0.838 583 K HN 0.009 nan 8.250 nan 0.000 0.481 584 I N 1.940 122.375 120.570 -0.225 0.000 2.113 584 I HA -0.193 3.981 4.170 0.006 0.000 0.238 584 I C 2.255 178.167 176.117 -0.343 0.000 1.070 584 I CA 1.646 62.677 61.300 -0.449 0.000 1.332 584 I CB -0.663 36.686 38.000 -1.086 0.000 1.044 584 I HN 0.200 nan 8.210 nan 0.000 0.402 585 A N -0.024 122.624 122.820 -0.287 0.000 2.121 585 A HA -0.013 4.310 4.320 0.006 0.000 0.218 585 A C 2.402 179.918 177.584 -0.114 0.000 1.154 585 A CA 1.500 53.421 52.037 -0.193 0.000 0.679 585 A CB -1.367 17.507 19.000 -0.209 0.000 0.795 585 A HN 0.480 nan 8.150 nan 0.000 0.458 586 G N 0.018 108.775 108.800 -0.072 0.000 2.394 586 G HA2 -0.090 3.873 3.960 0.006 0.000 0.215 586 G HA3 -0.090 3.873 3.960 0.006 0.000 0.215 586 G C 1.573 176.460 174.900 -0.021 0.000 1.165 586 G CA 1.205 46.303 45.100 -0.004 0.000 0.784 586 G HN 0.896 nan 8.290 nan 0.000 0.535 587 S N -0.670 114.992 115.700 -0.063 0.000 2.840 587 S HA 0.391 4.865 4.470 0.006 0.000 0.235 587 S C 1.523 176.078 174.600 -0.075 0.000 0.968 587 S CA 0.085 58.246 58.200 -0.066 0.000 1.026 587 S CB 0.073 63.224 63.200 -0.083 0.000 0.788 587 S HN 0.324 nan 8.310 nan 0.000 0.487 588 M N -0.050 119.507 119.600 -0.071 0.000 2.817 588 M HA 0.363 4.846 4.480 0.006 0.000 0.228 588 M C 2.436 178.718 176.300 -0.031 0.000 1.644 588 M CA 0.729 55.993 55.300 -0.061 0.000 1.177 588 M CB -0.333 32.218 32.600 -0.083 0.000 1.302 588 M HN 0.382 nan 8.290 nan 0.000 0.565 589 A N 1.435 124.239 122.820 -0.027 0.000 1.940 589 A HA -0.216 4.107 4.320 0.006 0.000 0.221 589 A C 1.900 179.493 177.584 0.015 0.000 1.190 589 A CA 1.802 53.837 52.037 -0.003 0.000 0.647 589 A CB -0.838 18.163 19.000 0.002 0.000 0.821 589 A HN 0.389 nan 8.150 nan 0.000 0.457 590 I N -0.535 120.043 120.570 0.014 0.000 2.130 590 I HA -0.138 4.035 4.170 0.006 0.000 0.232 590 I C 2.281 178.402 176.117 0.006 0.000 1.064 590 I CA 1.336 62.645 61.300 0.016 0.000 1.338 590 I CB -1.418 36.585 38.000 0.005 0.000 1.084 590 I HN 0.210 nan 8.210 nan 0.000 0.404 591 K N 0.818 121.215 120.400 -0.006 0.000 2.107 591 K HA -0.278 4.046 4.320 0.006 0.000 0.211 591 K C 1.950 178.551 176.600 0.003 0.000 1.049 591 K CA 1.862 58.146 56.287 -0.004 0.000 0.927 591 K CB -0.649 31.843 32.500 -0.013 0.000 0.714 591 K HN 0.431 nan 8.250 nan 0.000 0.452 592 E N 0.661 120.863 120.200 0.002 0.000 2.007 592 E HA -0.121 4.233 4.350 0.006 0.000 0.194 592 E C 1.660 178.269 176.600 0.014 0.000 0.999 592 E CA 1.574 57.978 56.400 0.007 0.000 0.811 592 E CB -0.331 29.374 29.700 0.008 0.000 0.762 592 E HN 0.267 nan 8.360 nan 0.000 0.450 593 A N -0.014 122.817 122.820 0.019 0.000 2.272 593 A HA -0.049 4.274 4.320 0.006 0.000 0.213 593 A C 1.954 179.553 177.584 0.025 0.000 1.183 593 A CA 1.235 53.288 52.037 0.026 0.000 0.719 593 A CB -0.268 18.753 19.000 0.036 0.000 0.771 593 A HN 0.226 nan 8.150 nan 0.000 0.484 594 V N -0.276 119.650 119.914 0.019 0.000 2.690 594 V HA -0.160 3.964 4.120 0.006 0.000 0.240 594 V C 2.418 178.522 176.094 0.017 0.000 1.078 594 V CA 1.277 63.589 62.300 0.020 0.000 1.102 594 V CB -0.598 31.236 31.823 0.019 0.000 0.800 594 V HN 0.814 nan 8.190 nan 0.000 0.479 595 Q N 0.828 120.636 119.800 0.013 0.000 2.500 595 Q HA -0.084 4.260 4.340 0.006 0.000 0.213 595 Q C 1.142 177.148 176.000 0.010 0.000 0.974 595 Q CA 1.139 56.948 55.803 0.010 0.000 0.918 595 Q CB -0.203 28.540 28.738 0.008 0.000 0.980 595 Q HN 0.481 nan 8.270 nan 0.000 0.505 596 K N 0.044 120.451 120.400 0.013 0.000 2.564 596 K HA 0.218 4.541 4.320 0.006 0.000 0.205 596 K C 0.205 176.814 176.600 0.015 0.000 1.053 596 K CA 0.225 56.520 56.287 0.013 0.000 1.072 596 K CB 1.410 33.919 32.500 0.016 0.000 0.822 596 K HN 0.276 nan 8.250 nan 0.000 0.497 597 G N 1.115 109.924 108.800 0.015 0.000 4.110 597 G HA2 0.055 4.019 3.960 0.006 0.000 0.292 597 G HA3 0.055 4.019 3.960 0.006 0.000 0.292 597 G C -0.795 174.113 174.900 0.014 0.000 1.020 597 G CA -0.389 44.721 45.100 0.016 0.000 0.808 597 G HN 0.188 nan 8.290 nan 0.000 0.474 598 D N 0.782 121.189 120.400 0.011 0.000 3.241 598 D HA -0.092 4.552 4.640 0.006 0.000 0.248 598 D C -2.421 173.884 176.300 0.009 0.000 1.093 598 D CA 0.496 54.501 54.000 0.008 0.000 0.940 598 D CB -0.764 40.041 40.800 0.007 0.000 0.980 598 D HN 0.390 nan 8.370 nan 0.000 0.421 599 P HA 0.182 nan 4.420 nan 0.000 0.276 599 P C 0.358 177.659 177.300 0.001 0.000 1.230 599 P CA -0.387 62.718 63.100 0.009 0.000 0.776 599 P CB 1.493 33.198 31.700 0.009 0.000 0.888 600 V N 1.987 121.905 119.914 0.006 0.000 3.302 600 V HA 0.664 4.788 4.120 0.006 0.000 0.304 600 V C -0.091 175.996 176.094 -0.012 0.000 1.209 600 V CA -1.076 61.222 62.300 -0.004 0.000 1.032 600 V CB 1.422 33.251 31.823 0.010 0.000 1.219 600 V HN 0.334 nan 8.190 nan 0.000 0.469 601 I N 1.359 121.913 120.570 -0.028 0.000 2.512 601 I HA 0.379 4.552 4.170 0.006 0.000 0.287 601 I C -1.334 174.787 176.117 0.007 0.000 1.069 601 I CA -0.529 60.744 61.300 -0.045 0.000 1.056 601 I CB 1.805 39.696 38.000 -0.181 0.000 1.229 601 I HN 0.389 nan 8.210 nan 0.000 0.429 602 L N 6.053 127.329 121.223 0.088 0.000 2.379 602 L HA 0.567 4.911 4.340 0.006 0.000 0.269 602 L C 0.104 177.008 176.870 0.057 0.000 1.084 602 L CA -0.123 54.790 54.840 0.122 0.000 0.802 602 L CB 1.129 43.363 42.059 0.292 0.000 1.175 602 L HN 0.743 nan 8.230 nan 0.000 0.448 603 E N 1.894 121.953 120.200 -0.234 0.000 2.423 603 E HA 0.456 4.809 4.350 0.006 0.000 0.280 603 E C -2.909 173.188 176.600 -0.838 0.000 1.030 603 E CA -1.782 54.332 56.400 -0.476 0.000 0.812 603 E CB 2.044 31.699 29.700 -0.075 0.000 1.313 603 E HN 0.245 nan 8.360 nan 0.000 0.456 604 P HA 0.213 nan 4.420 nan 0.000 0.260 604 P C -0.515 176.662 177.300 -0.205 0.000 1.651 604 P CA -0.201 62.709 63.100 -0.315 0.000 1.139 604 P CB -0.268 31.391 31.700 -0.068 0.000 1.756 605 I N 4.200 124.532 120.570 -0.397 0.000 2.598 605 I HA -0.008 4.165 4.170 0.006 0.000 0.284 605 I C 1.516 177.449 176.117 -0.307 0.000 1.140 605 I CA 0.639 61.708 61.300 -0.385 0.000 1.420 605 I CB 0.174 37.789 38.000 -0.641 0.000 1.387 605 I HN 0.198 nan 8.210 nan 0.000 0.553 606 M N 5.813 125.350 119.600 -0.105 0.000 2.237 606 M HA 0.477 4.961 4.480 0.006 0.000 0.209 606 M C 0.210 176.571 176.300 0.102 0.000 1.058 606 M CA -0.415 54.889 55.300 0.008 0.000 1.376 606 M CB 0.196 32.860 32.600 0.106 0.000 1.151 606 M HN 0.492 nan 8.290 nan 0.000 0.711 607 R N 0.474 121.091 120.500 0.195 0.000 2.659 607 R HA 0.558 4.902 4.340 0.006 0.000 0.290 607 R C -2.350 174.039 176.300 0.148 0.000 1.253 607 R CA -0.208 56.063 56.100 0.286 0.000 1.010 607 R CB 0.916 31.399 30.300 0.304 0.000 1.236 607 R HN 0.443 nan 8.270 nan 0.000 0.413 608 V N 2.527 122.507 119.914 0.109 0.000 3.109 608 V HA 0.452 4.575 4.120 0.006 0.000 0.317 608 V C 0.195 176.288 176.094 -0.002 0.000 1.074 608 V CA -0.505 61.830 62.300 0.058 0.000 1.033 608 V CB 1.816 33.671 31.823 0.052 0.000 1.111 608 V HN 0.762 nan 8.190 nan 0.000 0.458 609 E N 0.778 120.970 120.200 -0.013 0.000 2.908 609 E HA 0.281 4.634 4.350 0.006 0.000 0.291 609 E C -1.595 175.027 176.600 0.037 0.000 1.154 609 E CA -0.179 56.197 56.400 -0.040 0.000 0.784 609 E CB 1.961 31.576 29.700 -0.142 0.000 1.500 609 E HN 0.386 nan 8.360 nan 0.000 0.382 610 V N 1.783 121.756 119.914 0.099 0.000 2.546 610 V HA 0.256 4.379 4.120 0.006 0.000 0.284 610 V C 0.352 176.509 176.094 0.105 0.000 1.050 610 V CA 0.130 62.533 62.300 0.172 0.000 0.981 610 V CB 1.574 33.523 31.823 0.211 0.000 0.990 610 V HN 0.469 nan 8.190 nan 0.000 0.474 611 T N 3.300 117.924 114.554 0.117 0.000 2.864 611 T HA 0.458 4.811 4.350 0.006 0.000 0.310 611 T C -0.114 174.646 174.700 0.100 0.000 1.040 611 T CA -0.527 61.622 62.100 0.081 0.000 0.977 611 T CB 0.789 69.693 68.868 0.061 0.000 0.976 611 T HN 0.795 nan 8.240 nan 0.000 0.459 612 T N 2.976 117.584 114.554 0.090 0.000 2.829 612 T HA 0.587 4.941 4.350 0.006 0.000 0.280 612 T C -2.833 171.901 174.700 0.057 0.000 0.999 612 T CA -2.364 59.803 62.100 0.112 0.000 0.983 612 T CB 1.711 70.662 68.868 0.139 0.000 0.968 612 T HN 0.197 nan 8.240 nan 0.000 0.446 613 P HA 0.140 nan 4.420 nan 0.000 0.271 613 P C 0.956 178.200 177.300 -0.095 0.000 1.216 613 P CA -0.204 62.877 63.100 -0.031 0.000 0.776 613 P CB 0.852 32.520 31.700 -0.053 0.000 0.881 614 E N 2.431 122.580 120.200 -0.086 0.000 2.355 614 E HA -0.268 4.086 4.350 0.006 0.000 0.209 614 E C 1.246 177.745 176.600 -0.169 0.000 1.050 614 E CA 1.648 57.991 56.400 -0.096 0.000 0.843 614 E CB -0.377 29.275 29.700 -0.079 0.000 0.742 614 E HN 0.645 nan 8.360 nan 0.000 0.489 615 E N -0.475 119.526 120.200 -0.331 0.000 2.219 615 E HA -0.186 4.167 4.350 0.006 0.000 0.198 615 E C 0.857 177.058 176.600 -0.666 0.000 0.998 615 E CA 1.189 57.231 56.400 -0.597 0.000 0.818 615 E CB -0.135 28.972 29.700 -0.988 0.000 0.741 615 E HN 0.473 nan 8.360 nan 0.000 0.477 616 Y N -1.514 118.782 120.300 -0.007 0.000 2.563 616 Y HA 0.242 4.795 4.550 0.006 0.000 0.250 616 Y C 1.283 177.180 175.900 -0.005 0.000 1.126 616 Y CA -0.434 57.660 58.100 -0.009 0.000 1.231 616 Y CB 0.167 38.620 38.460 -0.011 0.000 1.288 616 Y HN -0.034 nan 8.280 nan 0.000 0.537 617 M N 0.847 120.488 119.600 0.068 0.000 2.851 617 M HA -0.062 4.421 4.480 0.006 0.000 0.229 617 M C 1.041 177.364 176.300 0.038 0.000 1.001 617 M CA 1.174 56.502 55.300 0.046 0.000 1.084 617 M CB -0.765 31.838 32.600 0.004 0.000 1.494 617 M HN 0.516 nan 8.290 nan 0.000 0.563 618 G N -0.718 108.112 108.800 0.050 0.000 2.659 618 G HA2 -0.012 3.952 3.960 0.006 0.000 0.197 618 G HA3 -0.012 3.952 3.960 0.006 0.000 0.197 618 G C 0.541 175.464 174.900 0.039 0.000 1.099 618 G CA 0.148 45.269 45.100 0.034 0.000 0.759 618 G HN 0.563 nan 8.290 nan 0.000 0.715 619 D N 0.961 121.394 120.400 0.055 0.000 2.347 619 D HA 0.083 4.727 4.640 0.006 0.000 0.213 619 D C 2.133 178.450 176.300 0.028 0.000 0.985 619 D CA 0.137 54.158 54.000 0.036 0.000 0.879 619 D CB 0.510 41.331 40.800 0.035 0.000 0.919 619 D HN 0.233 nan 8.370 nan 0.000 0.526 620 V N 0.924 120.868 119.914 0.050 0.000 2.300 620 V HA -0.084 4.039 4.120 0.006 0.000 0.241 620 V C 2.094 178.222 176.094 0.056 0.000 1.034 620 V CA 0.746 63.078 62.300 0.054 0.000 1.021 620 V CB -0.283 31.590 31.823 0.084 0.000 0.662 620 V HN 0.253 nan 8.190 nan 0.000 0.458 621 I N 1.095 121.695 120.570 0.049 0.000 3.164 621 I HA -0.094 4.079 4.170 0.006 0.000 0.278 621 I C 1.862 177.996 176.117 0.029 0.000 1.320 621 I CA 1.325 62.648 61.300 0.037 0.000 1.422 621 I CB -1.085 36.930 38.000 0.025 0.000 1.066 621 I HN 0.452 nan 8.210 nan 0.000 0.503 622 G N 0.679 109.496 108.800 0.028 0.000 2.834 622 G HA2 -0.129 3.835 3.960 0.006 0.000 0.198 622 G HA3 -0.129 3.835 3.960 0.006 0.000 0.198 622 G C 1.163 176.074 174.900 0.018 0.000 1.070 622 G CA 0.414 45.525 45.100 0.019 0.000 0.771 622 G HN 0.364 nan 8.290 nan 0.000 0.601 623 D N 0.368 120.778 120.400 0.016 0.000 2.149 623 D HA -0.056 4.588 4.640 0.006 0.000 0.201 623 D C 2.245 178.571 176.300 0.044 0.000 0.972 623 D CA 0.518 54.523 54.000 0.008 0.000 0.835 623 D CB -0.138 40.645 40.800 -0.027 0.000 0.966 623 D HN 0.095 nan 8.370 nan 0.000 0.476 624 L N 0.993 122.259 121.223 0.072 0.000 2.042 624 L HA -0.135 4.209 4.340 0.006 0.000 0.210 624 L C 1.944 178.855 176.870 0.069 0.000 1.076 624 L CA 1.773 56.677 54.840 0.106 0.000 0.749 624 L CB -1.061 41.056 42.059 0.097 0.000 0.893 624 L HN 0.191 nan 8.230 nan 0.000 0.432 625 N N -1.358 117.370 118.700 0.046 0.000 2.149 625 N HA -0.200 4.544 4.740 0.006 0.000 0.188 625 N C 1.767 177.294 175.510 0.028 0.000 1.019 625 N CA 0.912 53.981 53.050 0.033 0.000 0.857 625 N CB -0.079 38.421 38.487 0.022 0.000 0.997 625 N HN 0.472 nan 8.380 nan 0.000 0.426 626 A N 0.894 123.729 122.820 0.025 0.000 2.070 626 A HA -0.056 4.267 4.320 0.006 0.000 0.220 626 A C 1.486 179.082 177.584 0.020 0.000 1.159 626 A CA 0.847 52.894 52.037 0.016 0.000 0.656 626 A CB -0.111 18.894 19.000 0.008 0.000 0.800 626 A HN 0.221 nan 8.150 nan 0.000 0.453 627 R N -0.669 119.854 120.500 0.039 0.000 2.346 627 R HA 0.060 4.403 4.340 0.006 0.000 0.208 627 R C 0.686 177.000 176.300 0.025 0.000 1.052 627 R CA 0.557 56.681 56.100 0.041 0.000 1.116 627 R CB -1.264 29.082 30.300 0.078 0.000 1.003 627 R HN 0.686 nan 8.270 nan 0.000 0.482 628 R N -0.614 119.898 120.500 0.020 0.000 3.953 628 R HA -0.137 4.207 4.340 0.006 0.000 0.340 628 R C 0.204 176.527 176.300 0.039 0.000 1.195 628 R CA 0.714 56.824 56.100 0.018 0.000 0.929 628 R CB -1.656 28.644 30.300 -0.000 0.000 1.402 628 R HN 0.429 nan 8.270 nan 0.000 0.540 629 G N 0.402 109.232 108.800 0.050 0.000 2.614 629 G HA2 0.180 4.144 3.960 0.006 0.000 0.239 629 G HA3 0.180 4.144 3.960 0.006 0.000 0.239 629 G C -0.125 174.821 174.900 0.077 0.000 1.240 629 G CA -0.249 44.895 45.100 0.073 0.000 0.842 629 G HN 0.398 nan 8.290 nan 0.000 0.584 630 Q N 0.434 120.297 119.800 0.104 0.000 2.656 630 Q HA 0.241 4.585 4.340 0.006 0.000 0.389 630 Q C -0.277 175.708 176.000 -0.025 0.000 0.883 630 Q CA -0.608 55.237 55.803 0.070 0.000 1.056 630 Q CB 0.712 29.548 28.738 0.163 0.000 1.391 630 Q HN 0.480 nan 8.270 nan 0.000 0.399 631 I N 1.556 122.112 120.570 -0.023 0.000 3.076 631 I HA -0.268 3.905 4.170 0.006 0.000 0.321 631 I C 0.910 176.958 176.117 -0.114 0.000 1.216 631 I CA 0.982 62.244 61.300 -0.064 0.000 1.460 631 I CB 0.255 38.238 38.000 -0.029 0.000 1.313 631 I HN 0.504 nan 8.210 nan 0.000 0.546 632 L N 3.798 124.915 121.223 -0.176 0.000 2.694 632 L HA 0.753 5.096 4.340 0.006 0.000 0.228 632 L C 0.768 177.557 176.870 -0.136 0.000 1.048 632 L CA 0.552 55.277 54.840 -0.192 0.000 0.887 632 L CB -0.249 41.605 42.059 -0.343 0.000 1.265 632 L HN 0.586 nan 8.230 nan 0.000 0.492 633 G N 0.238 108.963 108.800 -0.125 0.000 2.608 633 G HA2 0.691 4.654 3.960 0.006 0.000 0.291 633 G HA3 0.691 4.654 3.960 0.006 0.000 0.291 633 G C -1.471 173.386 174.900 -0.071 0.000 1.425 633 G CA -0.401 44.645 45.100 -0.089 0.000 0.787 633 G HN 0.233 nan 8.290 nan 0.000 0.484 634 M N -1.326 118.242 119.600 -0.054 0.000 2.773 634 M HA 0.858 5.341 4.480 0.006 0.000 0.270 634 M C -1.513 174.765 176.300 -0.038 0.000 1.238 634 M CA -0.917 54.358 55.300 -0.042 0.000 0.832 634 M CB 2.570 35.153 32.600 -0.029 0.000 1.672 634 M HN 0.391 nan 8.290 nan 0.000 0.480 635 E N 0.248 120.429 120.200 -0.032 0.000 2.407 635 E HA 0.522 4.876 4.350 0.006 0.000 0.279 635 E C -3.091 173.495 176.600 -0.023 0.000 1.012 635 E CA -1.397 54.986 56.400 -0.029 0.000 0.800 635 E CB 2.907 32.587 29.700 -0.034 0.000 1.276 635 E HN 0.525 nan 8.360 nan 0.000 0.452 636 P HA 0.356 nan 4.420 nan 0.000 0.301 636 P C -0.491 176.802 177.300 -0.011 0.000 1.338 636 P CA -0.722 62.371 63.100 -0.013 0.000 0.834 636 P CB 0.981 32.675 31.700 -0.011 0.000 0.967 637 R N 3.462 123.958 120.500 -0.008 0.000 2.825 637 R HA 0.473 4.817 4.340 0.006 0.000 0.261 637 R C 1.283 177.591 176.300 0.014 0.000 1.341 637 R CA 0.727 56.823 56.100 -0.007 0.000 1.353 637 R CB -1.361 28.931 30.300 -0.013 0.000 1.191 637 R HN 0.822 nan 8.270 nan 0.000 0.590 638 G N 3.648 112.457 108.800 0.016 0.000 2.686 638 G HA2 -0.547 3.416 3.960 0.006 0.000 0.329 638 G HA3 -0.547 3.416 3.960 0.006 0.000 0.329 638 G C 0.970 175.888 174.900 0.029 0.000 1.187 638 G CA 0.544 45.665 45.100 0.034 0.000 0.965 638 G HN 0.623 nan 8.290 nan 0.000 0.549 639 N N 2.313 121.038 118.700 0.043 0.000 2.046 639 N HA 0.187 4.931 4.740 0.006 0.000 0.190 639 N C 1.805 177.318 175.510 0.005 0.000 1.085 639 N CA 2.087 55.149 53.050 0.019 0.000 0.876 639 N CB -1.095 37.404 38.487 0.020 0.000 1.052 639 N HN 1.481 nan 8.380 nan 0.000 0.432 640 A N 0.054 122.881 122.820 0.011 0.000 2.339 640 A HA 0.109 4.432 4.320 0.006 0.000 0.272 640 A C 0.246 177.832 177.584 0.004 0.000 1.182 640 A CA 0.418 52.457 52.037 0.004 0.000 0.819 640 A CB -0.047 18.966 19.000 0.022 0.000 1.115 640 A HN 0.639 nan 8.150 nan 0.000 0.512 641 Q N -1.099 118.703 119.800 0.004 0.000 2.372 641 Q HA 0.513 4.856 4.340 0.006 0.000 0.273 641 Q C -1.403 174.602 176.000 0.008 0.000 1.078 641 Q CA -0.710 55.093 55.803 0.001 0.000 0.806 641 Q CB 2.155 30.889 28.738 -0.006 0.000 1.332 641 Q HN 0.776 nan 8.270 nan 0.000 0.435 642 V N 1.110 121.022 119.914 -0.003 0.000 2.398 642 V HA 0.604 4.728 4.120 0.006 0.000 0.286 642 V C -0.010 176.077 176.094 -0.011 0.000 1.026 642 V CA -0.854 61.444 62.300 -0.003 0.000 0.868 642 V CB 1.335 33.144 31.823 -0.022 0.000 0.982 642 V HN 0.662 nan 8.190 nan 0.000 0.443 643 I N 2.284 122.855 120.570 0.002 0.000 2.428 643 I HA 0.609 4.782 4.170 0.006 0.000 0.279 643 I C 0.124 176.232 176.117 -0.015 0.000 1.040 643 I CA -0.713 60.583 61.300 -0.008 0.000 1.171 643 I CB 0.921 38.926 38.000 0.008 0.000 1.312 643 I HN 0.795 nan 8.210 nan 0.000 0.470 644 R N 4.994 125.465 120.500 -0.048 0.000 2.738 644 R HA 0.768 5.111 4.340 0.006 0.000 0.268 644 R C -0.001 176.252 176.300 -0.078 0.000 1.062 644 R CA -0.152 55.909 56.100 -0.065 0.000 1.158 644 R CB 0.390 30.630 30.300 -0.101 0.000 1.046 644 R HN 0.847 nan 8.270 nan 0.000 0.493 645 A N 0.804 123.591 122.820 -0.054 0.000 2.564 645 A HA 0.568 4.892 4.320 0.006 0.000 0.291 645 A C -1.566 176.103 177.584 0.142 0.000 1.102 645 A CA -0.779 51.235 52.037 -0.039 0.000 0.660 645 A CB 1.144 20.155 19.000 0.019 0.000 1.283 645 A HN 0.507 nan 8.150 nan 0.000 0.430 646 F N 1.359 121.316 119.950 0.010 0.000 2.550 646 F HA 0.339 4.869 4.527 0.006 0.000 0.312 646 F C 0.463 176.266 175.800 0.005 0.000 1.256 646 F CA -1.028 56.984 58.000 0.020 0.000 1.182 646 F CB 1.088 40.114 39.000 0.044 0.000 1.383 646 F HN 0.340 nan 8.300 nan 0.000 0.541 647 V N 3.931 123.944 119.914 0.165 0.000 2.427 647 V HA 0.346 4.470 4.120 0.006 0.000 0.268 647 V C -2.127 173.974 176.094 0.011 0.000 1.046 647 V CA -2.055 60.286 62.300 0.069 0.000 0.970 647 V CB 1.068 32.911 31.823 0.034 0.000 1.001 647 V HN 0.124 nan 8.190 nan 0.000 0.476 648 P HA -0.046 nan 4.420 nan 0.000 0.250 648 P C 1.148 178.400 177.300 -0.080 0.000 1.161 648 P CA 0.428 63.484 63.100 -0.074 0.000 0.863 648 P CB 0.249 31.908 31.700 -0.068 0.000 0.827 649 L N 4.225 125.404 121.223 -0.072 0.000 2.230 649 L HA -0.375 3.968 4.340 0.006 0.000 0.223 649 L C 1.756 178.507 176.870 -0.198 0.000 1.091 649 L CA 2.823 57.633 54.840 -0.050 0.000 0.807 649 L CB -1.063 40.989 42.059 -0.012 0.000 0.896 649 L HN 0.340 nan 8.230 nan 0.000 0.445 650 A N -0.792 121.871 122.820 -0.261 0.000 1.940 650 A HA -0.203 4.121 4.320 0.006 0.000 0.219 650 A C 1.392 178.713 177.584 -0.439 0.000 1.176 650 A CA 1.281 53.068 52.037 -0.417 0.000 0.631 650 A CB -0.410 18.502 19.000 -0.147 0.000 0.814 650 A HN 0.498 nan 8.150 nan 0.000 0.446 651 E N -1.462 118.608 120.200 -0.217 0.000 1.892 651 E HA 0.505 4.859 4.350 0.006 0.000 0.271 651 E C -0.083 176.493 176.600 -0.039 0.000 1.146 651 E CA 0.124 56.457 56.400 -0.112 0.000 1.096 651 E CB 0.229 29.900 29.700 -0.049 0.000 1.155 651 E HN 0.393 nan 8.360 nan 0.000 0.458 652 M N 1.426 121.012 119.600 -0.023 0.000 4.575 652 M HA 0.137 4.621 4.480 0.006 0.000 0.607 652 M C -1.162 175.348 176.300 0.350 0.000 1.983 652 M CA -0.115 55.281 55.300 0.160 0.000 0.684 652 M CB 0.399 33.065 32.600 0.111 0.000 2.037 652 M HN 0.049 nan 8.290 nan 0.000 0.734 653 F N 1.169 121.162 119.950 0.071 0.000 2.484 653 F HA 0.580 5.110 4.527 0.006 0.000 0.360 653 F C 1.642 177.471 175.800 0.049 0.000 1.101 653 F CA 0.766 58.804 58.000 0.064 0.000 1.251 653 F CB 0.116 39.147 39.000 0.051 0.000 1.132 653 F HN 0.424 nan 8.300 nan 0.000 0.570 654 G N 2.417 111.347 108.800 0.217 0.000 2.268 654 G HA2 -0.412 3.552 3.960 0.006 0.000 0.240 654 G HA3 -0.412 3.552 3.960 0.006 0.000 0.240 654 G C 1.236 176.152 174.900 0.026 0.000 1.010 654 G CA 0.305 45.461 45.100 0.093 0.000 0.618 654 G HN 0.647 nan 8.290 nan 0.000 0.516 655 Y N 1.718 121.968 120.300 -0.084 0.000 2.215 655 Y HA -0.148 4.406 4.550 0.006 0.000 0.282 655 Y C 2.938 178.616 175.900 -0.370 0.000 1.207 655 Y CA 3.038 60.980 58.100 -0.263 0.000 1.196 655 Y CB -0.523 37.686 38.460 -0.418 0.000 0.969 655 Y HN 0.677 nan 8.280 nan 0.000 0.528 656 A N -0.421 122.344 122.820 -0.092 0.000 1.859 656 A HA -0.350 3.974 4.320 0.006 0.000 0.218 656 A C 2.408 179.909 177.584 -0.138 0.000 1.209 656 A CA 3.337 55.337 52.037 -0.060 0.000 0.639 656 A CB -1.763 17.263 19.000 0.042 0.000 0.835 656 A HN 0.627 nan 8.150 nan 0.000 0.450 657 T N -1.794 112.691 114.554 -0.115 0.000 2.720 657 T HA -0.206 4.148 4.350 0.006 0.000 0.268 657 T C 1.395 175.973 174.700 -0.202 0.000 1.037 657 T CA 1.918 63.945 62.100 -0.121 0.000 1.144 657 T CB -0.695 68.130 68.868 -0.072 0.000 0.864 657 T HN 0.438 nan 8.240 nan 0.000 0.444 658 D N 1.140 121.354 120.400 -0.311 0.000 2.117 658 D HA -0.028 4.615 4.640 0.006 0.000 0.197 658 D C 2.029 178.070 176.300 -0.431 0.000 0.987 658 D CA 0.786 54.555 54.000 -0.385 0.000 0.829 658 D CB -0.543 39.960 40.800 -0.494 0.000 0.961 658 D HN 0.318 nan 8.370 nan 0.000 0.460 659 L N 0.599 121.483 121.223 -0.565 0.000 2.156 659 L HA -0.037 4.307 4.340 0.006 0.000 0.208 659 L C 2.204 178.953 176.870 -0.200 0.000 1.095 659 L CA 1.201 55.821 54.840 -0.367 0.000 0.770 659 L CB -0.290 41.613 42.059 -0.260 0.000 0.914 659 L HN -0.210 nan 8.230 nan 0.000 0.439 660 R N -0.322 120.075 120.500 -0.173 0.000 2.088 660 R HA -0.177 4.167 4.340 0.006 0.000 0.232 660 R C 2.695 178.904 176.300 -0.152 0.000 1.136 660 R CA 1.946 57.976 56.100 -0.116 0.000 0.926 660 R CB -0.937 29.309 30.300 -0.090 0.000 0.837 660 R HN 0.648 nan 8.270 nan 0.000 0.429 661 S N 0.783 116.385 115.700 -0.164 0.000 2.365 661 S HA -0.185 4.288 4.470 0.006 0.000 0.221 661 S C 1.470 175.933 174.600 -0.229 0.000 1.037 661 S CA 1.357 59.455 58.200 -0.170 0.000 1.060 661 S CB -0.422 62.690 63.200 -0.146 0.000 0.974 661 S HN 0.182 nan 8.310 nan 0.000 0.427 662 K N 2.198 122.458 120.400 -0.233 0.000 2.589 662 K HA -0.035 4.289 4.320 0.006 0.000 0.195 662 K C 1.328 177.654 176.600 -0.457 0.000 1.042 662 K CA 1.293 57.425 56.287 -0.258 0.000 0.940 662 K CB -1.383 31.005 32.500 -0.186 0.000 0.776 662 K HN 0.872 nan 8.250 nan 0.000 0.487 663 T N -4.279 109.936 114.554 -0.564 0.000 3.684 663 T HA 0.146 4.500 4.350 0.006 0.000 0.317 663 T C -0.286 174.028 174.700 -0.643 0.000 0.922 663 T CA -0.536 60.943 62.100 -1.035 0.000 0.999 663 T CB 0.115 68.811 68.868 -0.286 0.000 1.204 663 T HN -0.021 nan 8.240 nan 0.000 0.534 664 Q N 0.826 120.379 119.800 -0.413 0.000 2.475 664 Q HA -0.107 4.237 4.340 0.006 0.000 0.280 664 Q C 1.228 177.184 176.000 -0.072 0.000 1.234 664 Q CA 1.327 57.032 55.803 -0.165 0.000 0.873 664 Q CB -2.110 26.598 28.738 -0.050 0.000 1.256 664 Q HN 1.529 nan 8.270 nan 0.000 0.475 665 G N -0.416 108.331 108.800 -0.088 0.000 2.337 665 G HA2 -0.409 3.554 3.960 0.006 0.000 0.290 665 G HA3 -0.409 3.554 3.960 0.006 0.000 0.290 665 G C 0.534 175.443 174.900 0.015 0.000 1.003 665 G CA 0.928 46.007 45.100 -0.035 0.000 0.825 665 G HN 0.507 nan 8.290 nan 0.000 0.509 666 R N -0.153 120.375 120.500 0.046 0.000 2.466 666 R HA 0.393 4.737 4.340 0.006 0.000 0.279 666 R C 1.326 177.691 176.300 0.109 0.000 0.976 666 R CA 0.395 56.551 56.100 0.093 0.000 1.081 666 R CB 0.741 31.127 30.300 0.142 0.000 1.215 666 R HN 0.348 nan 8.270 nan 0.000 0.546 667 G N 0.123 108.975 108.800 0.088 0.000 2.416 667 G HA2 0.449 4.412 3.960 0.006 0.000 0.329 667 G HA3 0.449 4.412 3.960 0.006 0.000 0.329 667 G C -0.735 174.247 174.900 0.136 0.000 1.173 667 G CA -0.462 44.705 45.100 0.111 0.000 0.929 667 G HN 0.110 nan 8.290 nan 0.000 0.475 668 S N 0.451 116.254 115.700 0.172 0.000 2.575 668 S HA 0.757 5.230 4.470 0.006 0.000 0.278 668 S C -0.775 173.992 174.600 0.278 0.000 1.139 668 S CA -0.876 57.455 58.200 0.218 0.000 0.954 668 S CB 1.390 64.662 63.200 0.119 0.000 1.054 668 S HN 1.177 nan 8.310 nan 0.000 0.483 669 F N 1.184 121.172 119.950 0.064 0.000 2.613 669 F HA 0.958 5.489 4.527 0.006 0.000 0.342 669 F C -1.249 174.548 175.800 -0.004 0.000 1.066 669 F CA -1.714 56.304 58.000 0.030 0.000 1.002 669 F CB 0.749 39.768 39.000 0.031 0.000 1.319 669 F HN 0.519 nan 8.300 nan 0.000 0.495 670 V N 1.565 121.151 119.914 -0.547 0.000 3.000 670 V HA 0.598 4.722 4.120 0.006 0.000 0.300 670 V C -0.714 175.221 176.094 -0.266 0.000 1.251 670 V CA -0.988 60.989 62.300 -0.538 0.000 0.972 670 V CB 1.545 33.227 31.823 -0.236 0.000 1.065 670 V HN 1.140 nan 8.190 nan 0.000 0.431 671 M N 2.047 121.625 119.600 -0.037 0.000 2.433 671 M HA 0.875 5.359 4.480 0.006 0.000 0.290 671 M C -2.393 174.290 176.300 0.639 0.000 1.173 671 M CA -0.274 55.157 55.300 0.219 0.000 0.905 671 M CB 2.768 35.461 32.600 0.155 0.000 1.692 671 M HN 0.377 nan 8.290 nan 0.000 0.462 672 F N 2.821 122.790 119.950 0.032 0.000 2.507 672 F HA 0.461 4.991 4.527 0.006 0.000 0.328 672 F C -0.557 175.313 175.800 0.117 0.000 1.136 672 F CA -1.626 56.417 58.000 0.073 0.000 0.930 672 F CB 1.486 40.516 39.000 0.050 0.000 1.166 672 F HN 0.688 nan 8.300 nan 0.000 0.436 673 F N 3.479 123.515 119.950 0.144 0.000 2.580 673 F HA -0.018 4.513 4.527 0.006 0.000 0.398 673 F C 1.080 176.965 175.800 0.143 0.000 1.023 673 F CA 0.495 58.563 58.000 0.114 0.000 1.188 673 F CB 0.406 39.459 39.000 0.089 0.000 1.005 673 F HN 0.682 nan 8.300 nan 0.000 0.546 674 D N 3.253 123.271 120.400 -0.637 0.000 2.269 674 D HA 0.016 4.659 4.640 0.006 0.000 0.220 674 D C 0.233 175.971 176.300 -0.936 0.000 0.962 674 D CA 1.543 55.206 54.000 -0.562 0.000 0.884 674 D CB 0.206 40.865 40.800 -0.234 0.000 1.023 674 D HN 0.758 nan 8.370 nan 0.000 0.484 675 H N -3.770 114.445 119.070 -1.426 0.000 2.886 675 H HA 0.158 4.718 4.556 0.006 0.000 0.259 675 H C -1.758 173.657 175.328 0.144 0.000 1.492 675 H CA -0.825 54.839 56.048 -0.641 0.000 1.163 675 H CB -0.317 29.274 29.762 -0.284 0.000 1.872 675 H HN -0.079 nan 8.280 nan 0.000 0.631 676 Y N 0.189 120.474 120.300 -0.024 0.000 2.549 676 Y HA 0.596 5.149 4.550 0.006 0.000 0.339 676 Y C 0.083 175.933 175.900 -0.083 0.000 1.053 676 Y CA -0.224 57.864 58.100 -0.020 0.000 1.105 676 Y CB 2.207 40.744 38.460 0.128 0.000 1.258 676 Y HN 0.852 nan 8.280 nan 0.000 0.478 677 Q N 0.288 120.067 119.800 -0.035 0.000 2.903 677 Q HA 0.288 4.631 4.340 0.006 0.000 0.277 677 Q C -1.462 174.521 176.000 -0.028 0.000 0.933 677 Q CA -0.659 55.145 55.803 0.002 0.000 0.822 677 Q CB 0.962 29.680 28.738 -0.033 0.000 1.693 677 Q HN 0.596 nan 8.270 nan 0.000 0.447 678 E N -0.176 120.029 120.200 0.009 0.000 2.665 678 E HA 0.386 4.740 4.350 0.006 0.000 0.269 678 E C -0.881 175.700 176.600 -0.031 0.000 1.432 678 E CA 0.416 56.815 56.400 -0.002 0.000 1.176 678 E CB 0.430 30.135 29.700 0.008 0.000 0.966 678 E HN 0.346 nan 8.360 nan 0.000 0.581 679 V N 1.327 121.222 119.914 -0.033 0.000 2.852 679 V HA 0.317 4.441 4.120 0.006 0.000 0.300 679 V C -2.483 173.586 176.094 -0.041 0.000 1.205 679 V CA -1.590 60.683 62.300 -0.045 0.000 0.940 679 V CB 2.260 34.045 31.823 -0.064 0.000 1.047 679 V HN 0.586 nan 8.190 nan 0.000 0.429 680 P HA 0.226 nan 4.420 nan 0.000 0.275 680 P C 0.510 177.788 177.300 -0.038 0.000 1.228 680 P CA -0.394 62.689 63.100 -0.028 0.000 0.786 680 P CB 0.999 32.688 31.700 -0.020 0.000 0.927 681 K N 3.753 124.133 120.400 -0.033 0.000 2.137 681 K HA -0.277 4.047 4.320 0.006 0.000 0.216 681 K C 1.392 177.966 176.600 -0.043 0.000 1.052 681 K CA 2.114 58.379 56.287 -0.037 0.000 0.939 681 K CB -1.917 30.567 32.500 -0.027 0.000 0.724 681 K HN 0.537 nan 8.250 nan 0.000 0.465 682 Q N 0.907 120.685 119.800 -0.037 0.000 2.368 682 Q HA -0.056 4.288 4.340 0.006 0.000 0.210 682 Q C 2.219 178.189 176.000 -0.049 0.000 0.982 682 Q CA 1.730 57.511 55.803 -0.037 0.000 0.884 682 Q CB -0.738 27.983 28.738 -0.029 0.000 0.933 682 Q HN 0.423 nan 8.270 nan 0.000 0.460 683 V N 0.341 120.219 119.914 -0.060 0.000 2.521 683 V HA -0.137 3.987 4.120 0.006 0.000 0.239 683 V C 2.547 178.575 176.094 -0.111 0.000 1.053 683 V CA 1.106 63.357 62.300 -0.082 0.000 1.073 683 V CB -1.020 30.753 31.823 -0.084 0.000 0.746 683 V HN 0.202 nan 8.190 nan 0.000 0.476 684 Q N 0.721 120.454 119.800 -0.111 0.000 2.133 684 Q HA -0.349 3.995 4.340 0.006 0.000 0.208 684 Q C 2.242 178.175 176.000 -0.112 0.000 0.991 684 Q CA 2.619 58.344 55.803 -0.131 0.000 0.867 684 Q CB -0.143 28.536 28.738 -0.098 0.000 0.911 684 Q HN 0.756 nan 8.270 nan 0.000 0.417 685 E N -0.140 120.012 120.200 -0.080 0.000 2.150 685 E HA -0.222 4.131 4.350 0.006 0.000 0.193 685 E C 1.748 178.309 176.600 -0.065 0.000 0.985 685 E CA 1.459 57.822 56.400 -0.062 0.000 0.814 685 E CB 0.039 29.712 29.700 -0.045 0.000 0.752 685 E HN 0.209 nan 8.360 nan 0.000 0.466 686 K N 0.676 121.031 120.400 -0.075 0.000 2.005 686 K HA -0.072 4.252 4.320 0.006 0.000 0.206 686 K C 1.918 178.461 176.600 -0.095 0.000 1.044 686 K CA 1.470 57.713 56.287 -0.072 0.000 0.942 686 K CB -0.826 31.631 32.500 -0.071 0.000 0.727 686 K HN 0.196 nan 8.250 nan 0.000 0.439 687 L N 1.357 122.494 121.223 -0.144 0.000 2.089 687 L HA -0.144 4.200 4.340 0.006 0.000 0.213 687 L C 1.951 178.722 176.870 -0.164 0.000 1.079 687 L CA 1.657 56.371 54.840 -0.210 0.000 0.758 687 L CB -0.755 41.093 42.059 -0.351 0.000 0.891 687 L HN 0.403 nan 8.230 nan 0.000 0.433 688 I N -3.063 117.432 120.570 -0.125 0.000 3.780 688 I HA 0.210 4.383 4.170 0.006 0.000 0.312 688 I C 0.294 176.379 176.117 -0.054 0.000 1.377 688 I CA 0.046 61.296 61.300 -0.083 0.000 1.224 688 I CB -0.136 37.823 38.000 -0.070 0.000 1.110 688 I HN 0.028 nan 8.210 nan 0.000 0.418 689 K N 0.000 120.368 120.400 -0.053 0.000 2.780 689 K HA 0.000 4.324 4.320 0.006 0.000 0.191 689 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 689 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 689 K HN 0.000 nan 8.250 nan 0.000 0.543