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 1t3a_1_B DATA FIRST_RESID 1 DATA SEQUENCE PKINSFNYND PVNDRTILYI KPGGCQEFYK SFNIMKNIWI IPERNVIGTT DATA SEQUENCE PQDFHPPTSL KNGDSSYYDP NYLQSDEEKD RFLKIVTKIF NRINNNLSGG DATA SEQUENCE ILLEELSKAN PYLGNDNTPD NQFHIGDASA VEIKFSNGSQ DILLPNVIIM DATA SEQUENCE GAEPDLFETN SSNISLRNNY MPSNHGFGSI AIVTFSPEYS FRFNDNSMNE DATA SEQUENCE FIQDPALTLM HELIHSLHGL YGAKGITTKY TITXXXXXXX XXXXGTNIEE DATA SEQUENCE FLTFGGTDLN IITSAQSNDI YTNLLADYKK IASKLSKVQV SNPLLNPYKD DATA SEQUENCE VFEAKYGLDK DASGIYSVNI NKFNDIFKKL YSFTEFDLAT KFQVKCRQTY DATA SEQUENCE IGQYKYFKLS NLLNDSIYNI SEGYNINNLK VNFRGQNANL NPRIITPITG DATA SEQUENCE RGLVKKIIR 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.105 63.100 0.009 0.000 0.800 1 P CB 0.000 31.708 31.700 0.013 0.000 0.726 2 K N 0.925 121.316 120.400 -0.016 0.000 2.451 2 K HA 0.294 4.614 4.320 0.000 0.000 0.280 2 K C -0.014 176.559 176.600 -0.045 0.000 1.020 2 K CA 0.313 56.581 56.287 -0.033 0.000 1.008 2 K CB 0.005 32.477 32.500 -0.045 0.000 0.917 2 K HN 0.289 nan 8.250 nan 0.000 0.478 3 I N 3.918 124.457 120.570 -0.050 0.000 2.321 3 I HA 0.156 4.326 4.170 0.000 0.000 0.291 3 I C -0.228 175.796 176.117 -0.155 0.000 0.998 3 I CA -0.686 60.570 61.300 -0.073 0.000 1.227 3 I CB 1.048 39.041 38.000 -0.013 0.000 1.368 3 I HN 0.506 nan 8.210 nan 0.000 0.466 4 N N 4.653 123.212 118.700 -0.235 0.000 2.455 4 N HA 0.216 4.956 4.740 0.000 0.000 0.280 4 N C -0.378 174.754 175.510 -0.630 0.000 1.055 4 N CA -0.216 52.557 53.050 -0.462 0.000 0.961 4 N CB 1.551 39.705 38.487 -0.554 0.000 1.121 4 N HN 0.382 nan 8.380 nan 0.000 0.476 5 S N 2.070 117.393 115.700 -0.627 0.000 2.438 5 S HA 0.532 5.002 4.470 0.000 0.000 0.293 5 S C -0.623 173.622 174.600 -0.592 0.000 1.141 5 S CA -0.474 57.449 58.200 -0.462 0.000 1.080 5 S CB -0.013 63.043 63.200 -0.241 0.000 0.978 5 S HN 0.299 nan 8.310 nan 0.000 0.479 6 F N 1.834 121.726 119.950 -0.097 0.000 2.579 6 F HA 0.493 5.020 4.527 0.000 0.000 0.324 6 F C 0.478 176.179 175.800 -0.164 0.000 1.058 6 F CA -1.155 56.784 58.000 -0.101 0.000 0.944 6 F CB 1.296 40.238 39.000 -0.097 0.000 1.245 6 F HN 0.322 nan 8.300 nan 0.000 0.477 7 N N 0.750 119.524 118.700 0.124 0.000 2.399 7 N HA 0.084 4.824 4.740 0.000 0.000 0.295 7 N C 0.448 175.974 175.510 0.026 0.000 1.048 7 N CA -0.497 52.587 53.050 0.055 0.000 0.886 7 N CB 1.231 39.770 38.487 0.086 0.000 1.185 7 N HN 0.716 nan 8.380 nan 0.000 0.487 8 Y N 2.752 122.974 120.300 -0.130 0.000 2.298 8 Y HA -0.232 4.318 4.550 0.000 0.000 0.287 8 Y C 1.677 177.698 175.900 0.201 0.000 1.164 8 Y CA 1.827 59.892 58.100 -0.059 0.000 1.229 8 Y CB 0.063 38.525 38.460 0.003 0.000 0.977 8 Y HN 0.590 nan 8.280 nan 0.000 0.538 9 N N -0.901 117.895 118.700 0.160 0.000 2.398 9 N HA -0.053 4.687 4.740 0.000 0.000 0.188 9 N C -0.626 174.931 175.510 0.078 0.000 1.122 9 N CA 0.389 53.500 53.050 0.103 0.000 0.866 9 N CB -0.672 37.896 38.487 0.136 0.000 0.970 9 N HN 0.145 nan 8.380 nan 0.000 0.462 10 D N 2.968 123.441 120.400 0.121 0.000 2.472 10 D HA 0.087 4.727 4.640 0.000 0.000 0.237 10 D C -1.974 174.357 176.300 0.052 0.000 1.141 10 D CA -0.719 53.356 54.000 0.124 0.000 0.875 10 D CB 0.762 41.697 40.800 0.226 0.000 1.192 10 D HN 0.273 nan 8.370 nan 0.000 0.450 11 P HA -0.004 nan 4.420 nan 0.000 0.272 11 P C -0.208 177.047 177.300 -0.075 0.000 1.223 11 P CA -0.398 62.692 63.100 -0.017 0.000 0.784 11 P CB 0.684 32.389 31.700 0.007 0.000 0.923 12 V N 3.254 123.092 119.914 -0.127 0.000 2.585 12 V HA -0.047 4.073 4.120 0.000 0.000 0.296 12 V C 1.508 177.549 176.094 -0.088 0.000 1.035 12 V CA 0.547 62.729 62.300 -0.197 0.000 1.084 12 V CB -0.276 31.397 31.823 -0.250 0.000 0.953 12 V HN 0.714 nan 8.190 nan 0.000 0.483 13 N N 1.541 120.195 118.700 -0.076 0.000 2.177 13 N HA 0.087 4.827 4.740 0.000 0.000 0.218 13 N C 0.211 175.726 175.510 0.008 0.000 1.182 13 N CA -0.123 52.915 53.050 -0.020 0.000 0.882 13 N CB 0.213 38.700 38.487 -0.001 0.000 1.052 13 N HN 0.585 nan 8.380 nan 0.000 0.519 14 D N -0.455 119.971 120.400 0.043 0.000 3.070 14 D HA -0.220 4.421 4.640 0.000 0.000 0.220 14 D C 0.783 177.186 176.300 0.172 0.000 1.176 14 D CA 0.885 54.988 54.000 0.172 0.000 0.924 14 D CB -0.626 40.211 40.800 0.061 0.000 1.124 14 D HN 0.596 nan 8.370 nan 0.000 0.411 15 R N -1.352 119.224 120.500 0.126 0.000 2.789 15 R HA 0.107 4.447 4.340 0.000 0.000 0.166 15 R C 2.093 178.514 176.300 0.202 0.000 0.957 15 R CA 1.045 57.235 56.100 0.150 0.000 1.084 15 R CB -0.105 30.241 30.300 0.077 0.000 1.312 15 R HN 0.199 nan 8.270 nan 0.000 0.546 16 T N -1.472 113.128 114.554 0.078 0.000 3.023 16 T HA 0.438 4.788 4.350 0.000 0.000 0.253 16 T C 0.626 175.172 174.700 -0.257 0.000 1.038 16 T CA -0.013 62.036 62.100 -0.086 0.000 0.962 16 T CB 0.377 69.259 68.868 0.024 0.000 1.018 16 T HN -0.047 nan 8.240 nan 0.000 0.521 17 I N 2.448 122.917 120.570 -0.167 0.000 2.500 17 I HA 0.555 4.725 4.170 0.000 0.000 0.286 17 I C -1.332 174.611 176.117 -0.291 0.000 1.063 17 I CA -1.229 59.825 61.300 -0.410 0.000 1.062 17 I CB 1.904 39.563 38.000 -0.568 0.000 1.223 17 I HN 0.129 nan 8.210 nan 0.000 0.435 18 L N 3.679 124.698 121.223 -0.339 0.000 2.816 18 L HA 0.618 4.958 4.340 0.000 0.000 0.262 18 L C -1.712 174.840 176.870 -0.531 0.000 1.106 18 L CA -1.072 53.525 54.840 -0.404 0.000 0.973 18 L CB 0.540 42.516 42.059 -0.138 0.000 1.570 18 L HN 0.217 nan 8.230 nan 0.000 0.379 19 Y N 0.557 120.761 120.300 -0.159 0.000 2.342 19 Y HA 0.821 5.371 4.550 0.000 0.000 0.334 19 Y C -0.166 175.712 175.900 -0.037 0.000 1.067 19 Y CA -0.507 57.549 58.100 -0.074 0.000 1.128 19 Y CB 1.528 39.971 38.460 -0.028 0.000 1.200 19 Y HN 0.344 nan 8.280 nan 0.000 0.464 20 I N 3.340 123.995 120.570 0.141 0.000 2.545 20 I HA 0.354 4.524 4.170 0.000 0.000 0.292 20 I C -0.550 175.492 176.117 -0.125 0.000 1.040 20 I CA -1.103 60.196 61.300 -0.001 0.000 1.068 20 I CB 2.158 40.086 38.000 -0.119 0.000 1.251 20 I HN 0.457 nan 8.210 nan 0.000 0.424 21 K N 7.699 127.870 120.400 -0.381 0.000 2.478 21 K HA 0.467 4.787 4.320 0.000 0.000 0.236 21 K C -2.694 173.709 176.600 -0.328 0.000 1.021 21 K CA -1.555 54.323 56.287 -0.681 0.000 1.010 21 K CB 1.204 32.804 32.500 -1.501 0.000 1.331 21 K HN 0.168 nan 8.250 nan 0.000 0.470 22 P HA 0.012 nan 4.420 nan 0.000 0.271 22 P C -0.060 177.192 177.300 -0.079 0.000 1.233 22 P CA -0.202 62.864 63.100 -0.057 0.000 0.789 22 P CB 0.554 32.281 31.700 0.044 0.000 0.951 23 G N -0.198 108.576 108.800 -0.044 0.000 2.491 23 G HA2 0.364 4.324 3.960 0.000 0.000 0.242 23 G HA3 0.364 4.324 3.960 0.000 0.000 0.242 23 G C 0.891 175.782 174.900 -0.016 0.000 1.266 23 G CA 0.176 45.254 45.100 -0.037 0.000 0.844 23 G HN 0.861 nan 8.290 nan 0.000 0.571 24 G N -0.695 108.092 108.800 -0.020 0.000 2.176 24 G HA2 -0.243 3.717 3.960 0.000 0.000 0.253 24 G HA3 -0.243 3.717 3.960 0.000 0.000 0.253 24 G C 0.363 175.262 174.900 -0.001 0.000 0.979 24 G CA 0.482 45.582 45.100 0.001 0.000 0.641 24 G HN 1.062 nan 8.290 nan 0.000 0.530 25 C N -0.830 118.445 119.300 -0.041 0.000 2.707 25 C HA 0.739 5.199 4.460 0.000 0.000 0.313 25 C C 1.165 176.051 174.990 -0.173 0.000 1.209 25 C CA -0.418 58.563 59.018 -0.061 0.000 1.635 25 C CB 1.900 29.630 27.740 -0.016 0.000 2.206 25 C HN 0.496 nan 8.230 nan 0.000 0.485 26 Q N -0.180 119.508 119.800 -0.186 0.000 2.423 26 Q HA 0.134 4.474 4.340 0.000 0.000 0.231 26 Q C 0.077 175.873 176.000 -0.339 0.000 0.894 26 Q CA 0.642 56.316 55.803 -0.215 0.000 0.938 26 Q CB 0.350 29.019 28.738 -0.114 0.000 1.079 26 Q HN 0.724 nan 8.270 nan 0.000 0.552 27 E N 0.105 120.045 120.200 -0.432 0.000 2.318 27 E HA 0.266 4.616 4.350 0.000 0.000 0.265 27 E C -1.018 175.033 176.600 -0.914 0.000 1.069 27 E CA -0.439 55.631 56.400 -0.549 0.000 0.893 27 E CB 0.796 30.180 29.700 -0.527 0.000 1.076 27 E HN 0.012 nan 8.360 nan 0.000 0.414 28 F N 1.790 121.422 119.950 -0.530 0.000 2.385 28 F HA 0.249 4.776 4.527 0.000 0.000 0.360 28 F C -0.524 175.114 175.800 -0.271 0.000 1.122 28 F CA -0.586 57.185 58.000 -0.382 0.000 1.090 28 F CB 0.448 39.290 39.000 -0.264 0.000 1.150 28 F HN 0.325 nan 8.300 nan 0.000 0.472 29 Y N 1.916 122.328 120.300 0.187 0.000 2.361 29 Y HA 0.305 4.855 4.550 0.000 0.000 0.332 29 Y C 0.349 176.406 175.900 0.262 0.000 1.101 29 Y CA -1.567 56.666 58.100 0.221 0.000 1.137 29 Y CB 0.865 39.407 38.460 0.136 0.000 1.207 29 Y HN 0.406 nan 8.280 nan 0.000 0.463 30 K N 1.903 122.562 120.400 0.432 0.000 2.447 30 K HA 0.281 4.601 4.320 0.000 0.000 0.281 30 K C -0.710 175.856 176.600 -0.057 0.000 1.031 30 K CA 0.315 56.591 56.287 -0.019 0.000 1.019 30 K CB 0.245 32.670 32.500 -0.124 0.000 0.918 30 K HN 0.774 nan 8.250 nan 0.000 0.476 31 S N 2.923 118.411 115.700 -0.355 0.000 2.634 31 S HA 0.614 5.084 4.470 0.000 0.000 0.296 31 S C -1.297 172.992 174.600 -0.519 0.000 1.104 31 S CA -0.739 57.380 58.200 -0.135 0.000 0.920 31 S CB 0.852 64.124 63.200 0.120 0.000 1.111 31 S HN 0.450 nan 8.310 nan 0.000 0.493 32 F N 1.462 121.525 119.950 0.188 0.000 2.547 32 F HA 0.420 4.947 4.527 0.000 0.000 0.316 32 F C 0.204 175.809 175.800 -0.325 0.000 1.121 32 F CA -0.935 56.951 58.000 -0.190 0.000 0.911 32 F CB 1.211 40.062 39.000 -0.248 0.000 1.179 32 F HN 0.417 nan 8.300 nan 0.000 0.443 33 N N 3.856 122.101 118.700 -0.758 0.000 2.663 33 N HA 0.124 4.864 4.740 0.000 0.000 0.250 33 N C 0.920 176.253 175.510 -0.294 0.000 1.129 33 N CA 0.138 52.491 53.050 -1.161 0.000 0.995 33 N CB 0.233 37.771 38.487 -1.581 0.000 1.324 33 N HN 0.837 nan 8.380 nan 0.000 0.512 34 I N 2.345 122.778 120.570 -0.227 0.000 2.493 34 I HA -0.091 4.079 4.170 0.000 0.000 0.254 34 I C 0.224 176.208 176.117 -0.222 0.000 1.160 34 I CA 0.948 62.141 61.300 -0.178 0.000 1.445 34 I CB 0.097 37.844 38.000 -0.421 0.000 1.086 34 I HN 0.604 nan 8.210 nan 0.000 0.433 35 M N -1.431 118.021 119.600 -0.246 0.000 2.790 35 M HA 0.270 4.750 4.480 0.000 0.000 0.272 35 M C -0.504 175.711 176.300 -0.141 0.000 1.168 35 M CA -0.956 54.254 55.300 -0.149 0.000 0.829 35 M CB 0.992 33.551 32.600 -0.068 0.000 1.675 35 M HN -0.292 nan 8.290 nan 0.000 0.505 36 K N 2.125 122.478 120.400 -0.079 0.000 2.434 36 K HA -0.111 4.209 4.320 0.000 0.000 0.266 36 K C -0.258 176.336 176.600 -0.009 0.000 1.096 36 K CA 1.407 57.667 56.287 -0.045 0.000 1.182 36 K CB -0.232 32.256 32.500 -0.020 0.000 0.813 36 K HN 0.828 nan 8.250 nan 0.000 0.490 37 N N 1.614 120.332 118.700 0.029 0.000 2.778 37 N HA -0.234 4.506 4.740 0.000 0.000 0.249 37 N C -0.894 174.719 175.510 0.171 0.000 1.069 37 N CA 1.503 54.637 53.050 0.140 0.000 0.831 37 N CB -1.114 37.438 38.487 0.109 0.000 1.142 37 N HN 0.527 nan 8.380 nan 0.000 0.573 38 I N -0.170 120.419 120.570 0.031 0.000 2.436 38 I HA 0.372 4.542 4.170 0.000 0.000 0.289 38 I C -0.515 175.547 176.117 -0.091 0.000 1.010 38 I CA -0.655 60.683 61.300 0.064 0.000 1.098 38 I CB 1.085 39.101 38.000 0.026 0.000 1.266 38 I HN -0.105 nan 8.210 nan 0.000 0.434 39 W N 6.391 127.708 121.300 0.028 0.000 2.761 39 W HA 0.642 5.302 4.660 0.000 0.000 0.340 39 W C -0.622 175.941 176.519 0.074 0.000 1.072 39 W CA -0.391 56.979 57.345 0.041 0.000 1.215 39 W CB 1.456 30.941 29.460 0.042 0.000 1.420 39 W HN 0.120 nan 8.180 nan 0.000 0.519 40 I N 4.054 124.821 120.570 0.330 0.000 2.362 40 I HA 0.360 4.530 4.170 0.000 0.000 0.289 40 I C -0.493 175.883 176.117 0.432 0.000 0.994 40 I CA -0.808 60.683 61.300 0.318 0.000 1.158 40 I CB 0.947 39.069 38.000 0.203 0.000 1.315 40 I HN 0.177 nan 8.210 nan 0.000 0.451 41 I N 8.374 129.177 120.570 0.388 0.000 2.371 41 I HA 0.273 4.443 4.170 0.000 0.000 0.282 41 I C -2.210 174.099 176.117 0.320 0.000 1.031 41 I CA -1.774 59.729 61.300 0.338 0.000 1.180 41 I CB 1.241 39.370 38.000 0.215 0.000 1.336 41 I HN 0.266 nan 8.210 nan 0.000 0.467 42 P HA 0.132 nan 4.420 nan 0.000 0.235 42 P C -0.700 176.543 177.300 -0.094 0.000 1.765 42 P CA 0.338 63.611 63.100 0.288 0.000 1.034 42 P CB 0.045 31.965 31.700 0.366 0.000 1.984 43 E N 1.077 121.124 120.200 -0.256 0.000 2.408 43 E HA 0.354 4.704 4.350 0.000 0.000 0.275 43 E C -0.095 176.261 176.600 -0.407 0.000 0.935 43 E CA -0.966 55.181 56.400 -0.423 0.000 0.775 43 E CB 1.673 30.930 29.700 -0.738 0.000 1.277 43 E HN 0.061 nan 8.360 nan 0.000 0.455 44 R N 1.549 121.827 120.500 -0.370 0.000 2.491 44 R HA 0.139 4.480 4.340 0.000 0.000 0.283 44 R C 0.311 176.549 176.300 -0.104 0.000 1.072 44 R CA -0.321 55.659 56.100 -0.200 0.000 1.048 44 R CB -0.055 30.153 30.300 -0.154 0.000 0.983 44 R HN 0.354 nan 8.270 nan 0.000 0.450 45 N N 2.858 121.579 118.700 0.036 0.000 2.402 45 N HA -0.021 4.720 4.740 0.000 0.000 0.259 45 N C 0.794 176.431 175.510 0.211 0.000 1.167 45 N CA -0.054 53.043 53.050 0.079 0.000 0.949 45 N CB 0.661 39.201 38.487 0.089 0.000 1.212 45 N HN 0.418 nan 8.380 nan 0.000 0.493 46 V N 2.140 122.152 119.914 0.164 0.000 3.649 46 V HA 0.274 4.394 4.120 0.000 0.000 0.275 46 V C 1.086 177.281 176.094 0.168 0.000 1.281 46 V CA -0.148 62.295 62.300 0.237 0.000 1.143 46 V CB -0.836 31.031 31.823 0.073 0.000 0.892 46 V HN 0.403 nan 8.190 nan 0.000 0.441 47 I N 3.182 123.826 120.570 0.123 0.000 2.828 47 I HA 0.297 4.467 4.170 0.000 0.000 0.292 47 I C 1.546 177.707 176.117 0.074 0.000 1.206 47 I CA 1.538 62.889 61.300 0.086 0.000 1.420 47 I CB -0.318 37.726 38.000 0.073 0.000 1.368 47 I HN 0.523 nan 8.210 nan 0.000 0.556 48 G N 3.834 112.669 108.800 0.059 0.000 2.221 48 G HA2 -0.237 3.724 3.960 0.000 0.000 0.265 48 G HA3 -0.237 3.724 3.960 0.000 0.000 0.265 48 G C 0.139 175.068 174.900 0.049 0.000 1.041 48 G CA 0.456 45.583 45.100 0.045 0.000 0.807 48 G HN 0.958 nan 8.290 nan 0.000 0.502 49 T N -4.085 110.517 114.554 0.080 0.000 2.804 49 T HA 0.797 5.147 4.350 0.000 0.000 0.290 49 T C -0.441 174.327 174.700 0.113 0.000 1.099 49 T CA 0.096 62.255 62.100 0.098 0.000 1.011 49 T CB 2.704 71.677 68.868 0.174 0.000 1.291 49 T HN 0.458 nan 8.240 nan 0.000 0.523 50 T N 1.679 116.307 114.554 0.124 0.000 2.887 50 T HA 0.547 4.897 4.350 0.000 0.000 0.288 50 T C -1.988 172.806 174.700 0.156 0.000 1.021 50 T CA -1.667 60.494 62.100 0.100 0.000 1.000 50 T CB 1.615 70.518 68.868 0.057 0.000 1.034 50 T HN 0.392 nan 8.240 nan 0.000 0.467 51 P HA -0.107 nan 4.420 nan 0.000 0.217 51 P C 1.151 178.460 177.300 0.015 0.000 1.148 51 P CA 1.089 64.197 63.100 0.012 0.000 0.828 51 P CB 0.277 31.970 31.700 -0.011 0.000 0.783 52 Q N -0.977 118.877 119.800 0.091 0.000 2.230 52 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 52 Q C 1.681 177.708 176.000 0.045 0.000 0.963 52 Q CA 1.031 56.928 55.803 0.157 0.000 0.866 52 Q CB -0.906 27.922 28.738 0.149 0.000 0.931 52 Q HN 0.282 nan 8.270 nan 0.000 0.452 53 D N -0.559 119.867 120.400 0.044 0.000 2.265 53 D HA -0.146 4.494 4.640 0.000 0.000 0.208 53 D C 0.817 177.002 176.300 -0.192 0.000 0.977 53 D CA 0.909 54.860 54.000 -0.081 0.000 0.871 53 D CB -0.005 40.740 40.800 -0.091 0.000 0.925 53 D HN 0.283 nan 8.370 nan 0.000 0.485 54 F N 0.267 120.088 119.950 -0.215 0.000 2.615 54 F HA -0.002 4.525 4.527 0.000 0.000 0.297 54 F C 1.231 176.901 175.800 -0.218 0.000 1.124 54 F CA 0.277 58.165 58.000 -0.188 0.000 1.451 54 F CB -0.174 38.674 39.000 -0.253 0.000 1.103 54 F HN -0.086 nan 8.300 nan 0.000 0.569 55 H N 1.102 120.196 119.070 0.040 0.000 2.683 55 H HA 0.162 4.718 4.556 0.000 0.000 0.339 55 H C -2.114 173.082 175.328 -0.221 0.000 1.081 55 H CA -2.720 53.297 56.048 -0.053 0.000 1.432 55 H CB -0.022 29.713 29.762 -0.045 0.000 1.462 55 H HN -0.198 nan 8.280 nan 0.000 0.557 56 P HA -0.007 nan 4.420 nan 0.000 0.256 56 P C -1.775 175.406 177.300 -0.200 0.000 1.189 56 P CA -0.665 62.333 63.100 -0.170 0.000 0.808 56 P CB 0.206 31.888 31.700 -0.030 0.000 0.793 57 P HA -0.057 nan 4.420 nan 0.000 0.222 57 P C 0.618 177.846 177.300 -0.121 0.000 1.153 57 P CA 1.197 64.165 63.100 -0.219 0.000 0.798 57 P CB 0.372 31.901 31.700 -0.285 0.000 0.796 58 T N -3.218 111.279 114.554 -0.096 0.000 2.905 58 T HA 0.552 4.903 4.350 0.000 0.000 0.283 58 T C 0.694 175.398 174.700 0.005 0.000 1.031 58 T CA -0.358 61.727 62.100 -0.024 0.000 1.002 58 T CB 1.239 70.113 68.868 0.011 0.000 1.200 58 T HN -0.261 nan 8.240 nan 0.000 0.560 59 S N -0.181 115.534 115.700 0.026 0.000 3.640 59 S HA 0.226 4.696 4.470 0.000 0.000 0.246 59 S C 1.460 176.094 174.600 0.056 0.000 1.133 59 S CA -0.354 57.872 58.200 0.043 0.000 0.882 59 S CB -0.185 63.031 63.200 0.027 0.000 1.015 59 S HN 0.521 nan 8.310 nan 0.000 0.469 60 L N 1.496 122.744 121.223 0.041 0.000 2.362 60 L HA 0.174 4.514 4.340 0.000 0.000 0.219 60 L C 0.722 177.623 176.870 0.051 0.000 1.134 60 L CA 1.609 56.475 54.840 0.043 0.000 0.807 60 L CB -0.801 41.276 42.059 0.030 0.000 0.927 60 L HN 0.183 nan 8.230 nan 0.000 0.447 61 K N -0.816 119.618 120.400 0.056 0.000 2.478 61 K HA 0.103 4.423 4.320 0.000 0.000 0.205 61 K C 0.463 177.120 176.600 0.094 0.000 1.033 61 K CA -0.073 56.253 56.287 0.065 0.000 1.091 61 K CB -0.106 32.424 32.500 0.052 0.000 0.844 61 K HN -0.072 nan 8.250 nan 0.000 0.507 62 N N 0.776 119.542 118.700 0.110 0.000 3.178 62 N HA 0.163 4.903 4.740 0.000 0.000 0.300 62 N C 0.403 176.038 175.510 0.209 0.000 1.242 62 N CA 0.249 53.396 53.050 0.162 0.000 1.192 62 N CB -0.020 38.564 38.487 0.162 0.000 1.463 62 N HN 0.290 nan 8.380 nan 0.000 0.539 63 G N 0.257 109.160 108.800 0.171 0.000 4.258 63 G HA2 -0.134 3.826 3.960 0.000 0.000 0.208 63 G HA3 -0.134 3.826 3.960 0.000 0.000 0.208 63 G C 0.438 175.451 174.900 0.188 0.000 0.777 63 G CA -0.271 44.938 45.100 0.181 0.000 0.836 63 G HN 0.404 nan 8.290 nan 0.000 0.499 64 D N 0.899 121.384 120.400 0.142 0.000 1.865 64 D HA 0.070 4.711 4.640 0.000 0.000 0.279 64 D C 2.503 178.901 176.300 0.162 0.000 1.015 64 D CA 1.669 55.736 54.000 0.111 0.000 0.925 64 D CB -0.193 40.654 40.800 0.079 0.000 1.252 64 D HN 0.124 nan 8.370 nan 0.000 0.480 65 S N -1.028 114.751 115.700 0.132 0.000 2.345 65 S HA -0.058 4.412 4.470 0.000 0.000 0.220 65 S C 1.022 175.752 174.600 0.217 0.000 1.031 65 S CA 1.506 59.788 58.200 0.137 0.000 0.996 65 S CB -0.291 62.954 63.200 0.076 0.000 0.882 65 S HN 0.417 nan 8.310 nan 0.000 0.445 66 S N -1.488 114.252 115.700 0.067 0.000 2.921 66 S HA 0.682 5.152 4.470 0.000 0.000 0.315 66 S C -1.341 172.843 174.600 -0.692 0.000 1.087 66 S CA -0.726 57.276 58.200 -0.331 0.000 0.877 66 S CB 1.282 64.213 63.200 -0.448 0.000 1.340 66 S HN 0.460 nan 8.310 nan 0.000 0.622 67 Y N 0.287 119.755 120.300 -1.387 0.000 2.313 67 Y HA 0.544 5.094 4.550 0.000 0.000 0.320 67 Y C -2.385 172.938 175.900 -0.962 0.000 1.171 67 Y CA -1.144 56.315 58.100 -1.069 0.000 1.093 67 Y CB 0.584 38.238 38.460 -1.343 0.000 1.224 67 Y HN 0.728 nan 8.280 nan 0.000 0.421 68 Y N 4.153 123.967 120.300 -0.810 0.000 2.420 68 Y HA 0.581 5.131 4.550 0.000 0.000 0.334 68 Y C -0.197 175.263 175.900 -0.734 0.000 1.094 68 Y CA -0.571 57.146 58.100 -0.639 0.000 1.126 68 Y CB 1.655 39.902 38.460 -0.355 0.000 1.217 68 Y HN 0.541 nan 8.280 nan 0.000 0.462 69 D N 2.992 123.215 120.400 -0.294 0.000 2.296 69 D HA 0.199 4.839 4.640 0.000 0.000 0.224 69 D C -2.572 173.746 176.300 0.031 0.000 1.324 69 D CA -1.547 52.350 54.000 -0.172 0.000 0.940 69 D CB 1.676 42.322 40.800 -0.257 0.000 1.492 69 D HN 0.152 nan 8.370 nan 0.000 0.531 70 P HA 0.029 nan 4.420 nan 0.000 0.225 70 P C 0.669 177.989 177.300 0.032 0.000 1.148 70 P CA 0.905 64.044 63.100 0.064 0.000 0.779 70 P CB 0.242 31.968 31.700 0.043 0.000 0.780 71 N N -2.491 116.248 118.700 0.064 0.000 2.463 71 N HA -0.074 4.667 4.740 0.000 0.000 0.181 71 N C 0.317 175.874 175.510 0.079 0.000 1.078 71 N CA -0.275 52.807 53.050 0.054 0.000 0.902 71 N CB -0.212 38.315 38.487 0.068 0.000 0.970 71 N HN 0.134 nan 8.380 nan 0.000 0.451 72 Y N 1.880 122.173 120.300 -0.013 0.000 2.526 72 Y HA 0.022 4.572 4.550 0.000 0.000 0.330 72 Y C 0.749 176.611 175.900 -0.063 0.000 1.156 72 Y CA -0.265 57.830 58.100 -0.009 0.000 1.419 72 Y CB 0.098 38.570 38.460 0.019 0.000 1.250 72 Y HN 0.032 nan 8.280 nan 0.000 0.540 73 L N 5.220 126.045 121.223 -0.663 0.000 3.608 73 L HA -0.344 3.997 4.340 0.000 0.000 0.422 73 L C 0.513 177.157 176.870 -0.376 0.000 1.260 73 L CA 0.438 54.867 54.840 -0.684 0.000 0.889 73 L CB -0.686 40.762 42.059 -1.019 0.000 1.821 73 L HN 0.747 nan 8.230 nan 0.000 0.884 74 Q N -1.150 118.515 119.800 -0.226 0.000 2.423 74 Q HA 0.193 4.533 4.340 0.000 0.000 0.231 74 Q C 1.243 177.174 176.000 -0.115 0.000 0.894 74 Q CA 1.084 56.795 55.803 -0.154 0.000 0.938 74 Q CB 0.729 29.408 28.738 -0.097 0.000 1.079 74 Q HN 0.711 nan 8.270 nan 0.000 0.552 75 S N 0.217 115.854 115.700 -0.106 0.000 2.669 75 S HA 0.218 4.688 4.470 0.000 0.000 0.270 75 S C 0.437 174.957 174.600 -0.133 0.000 1.225 75 S CA -0.460 57.695 58.200 -0.075 0.000 0.991 75 S CB 1.249 64.427 63.200 -0.036 0.000 0.987 75 S HN -0.138 nan 8.310 nan 0.000 0.552 76 D N 0.246 120.596 120.400 -0.084 0.000 2.224 76 D HA 0.029 4.669 4.640 0.000 0.000 0.205 76 D C 1.659 177.882 176.300 -0.128 0.000 0.965 76 D CA 0.921 54.843 54.000 -0.130 0.000 0.852 76 D CB -0.083 40.770 40.800 0.088 0.000 0.947 76 D HN 0.734 nan 8.370 nan 0.000 0.494 77 E N 0.599 120.768 120.200 -0.051 0.000 2.216 77 E HA -0.058 4.293 4.350 0.000 0.000 0.192 77 E C 1.527 178.103 176.600 -0.041 0.000 0.988 77 E CA 0.766 57.155 56.400 -0.019 0.000 0.834 77 E CB 0.107 29.815 29.700 0.012 0.000 0.772 77 E HN 0.285 nan 8.360 nan 0.000 0.479 78 E N 0.103 120.258 120.200 -0.075 0.000 2.107 78 E HA -0.117 4.234 4.350 0.000 0.000 0.191 78 E C 1.878 178.413 176.600 -0.108 0.000 0.982 78 E CA 0.836 57.196 56.400 -0.067 0.000 0.809 78 E CB 0.033 29.671 29.700 -0.103 0.000 0.756 78 E HN 0.177 nan 8.360 nan 0.000 0.459 79 K N 0.792 121.042 120.400 -0.251 0.000 2.097 79 K HA -0.165 4.155 4.320 0.000 0.000 0.205 79 K C 1.874 178.378 176.600 -0.160 0.000 1.050 79 K CA 1.478 57.571 56.287 -0.323 0.000 0.938 79 K CB -0.080 31.904 32.500 -0.860 0.000 0.718 79 K HN 0.020 nan 8.250 nan 0.000 0.442 80 D N 0.813 121.122 120.400 -0.151 0.000 2.144 80 D HA -0.164 4.476 4.640 0.000 0.000 0.200 80 D C 1.999 178.308 176.300 0.015 0.000 0.978 80 D CA 1.039 55.040 54.000 0.002 0.000 0.833 80 D CB 0.155 40.987 40.800 0.054 0.000 0.961 80 D HN 0.057 nan 8.370 nan 0.000 0.470 81 R N -1.005 119.512 120.500 0.029 0.000 2.075 81 R HA -0.137 4.203 4.340 0.000 0.000 0.232 81 R C 2.182 178.535 176.300 0.087 0.000 1.126 81 R CA 1.117 57.249 56.100 0.054 0.000 0.963 81 R CB -0.579 29.762 30.300 0.069 0.000 0.858 81 R HN 0.267 nan 8.270 nan 0.000 0.435 82 F N 1.311 121.242 119.950 -0.033 0.000 2.102 82 F HA -0.209 4.318 4.527 0.000 0.000 0.298 82 F C 1.888 177.694 175.800 0.010 0.000 1.105 82 F CA 1.369 59.362 58.000 -0.011 0.000 1.239 82 F CB -0.534 38.436 39.000 -0.051 0.000 0.991 82 F HN 0.104 nan 8.300 nan 0.000 0.474 83 L N 0.941 122.133 121.223 -0.051 0.000 2.012 83 L HA -0.197 4.143 4.340 0.000 0.000 0.210 83 L C 2.202 178.983 176.870 -0.147 0.000 1.073 83 L CA 1.959 56.707 54.840 -0.153 0.000 0.748 83 L CB -0.992 40.989 42.059 -0.130 0.000 0.891 83 L HN -0.019 nan 8.230 nan 0.000 0.431 84 K N -0.433 119.917 120.400 -0.083 0.000 2.148 84 K HA -0.023 4.297 4.320 0.000 0.000 0.204 84 K C 1.980 178.552 176.600 -0.045 0.000 1.050 84 K CA 1.524 57.780 56.287 -0.051 0.000 0.942 84 K CB -0.313 32.176 32.500 -0.020 0.000 0.724 84 K HN 0.380 nan 8.250 nan 0.000 0.446 85 I N -0.393 120.132 120.570 -0.074 0.000 2.163 85 I HA -0.249 3.921 4.170 0.000 0.000 0.240 85 I C 1.855 177.950 176.117 -0.037 0.000 1.081 85 I CA 0.912 62.175 61.300 -0.062 0.000 1.353 85 I CB -0.255 37.693 38.000 -0.087 0.000 1.054 85 I HN -0.115 nan 8.210 nan 0.000 0.407 86 V N 0.635 120.467 119.914 -0.137 0.000 2.332 86 V HA -0.289 3.831 4.120 0.000 0.000 0.248 86 V C 2.497 178.702 176.094 0.185 0.000 1.055 86 V CA 2.451 64.786 62.300 0.059 0.000 1.038 86 V CB -1.081 30.669 31.823 -0.122 0.000 0.651 86 V HN 0.483 nan 8.190 nan 0.000 0.450 87 T N -0.543 114.031 114.554 0.033 0.000 2.788 87 T HA -0.240 4.110 4.350 0.000 0.000 0.268 87 T C 1.946 176.707 174.700 0.102 0.000 1.044 87 T CA 1.810 63.933 62.100 0.037 0.000 1.139 87 T CB -0.185 68.657 68.868 -0.043 0.000 0.867 87 T HN 0.490 nan 8.240 nan 0.000 0.454 88 K N 0.718 121.168 120.400 0.082 0.000 2.097 88 K HA 0.038 4.358 4.320 0.000 0.000 0.205 88 K C 2.202 178.886 176.600 0.140 0.000 1.050 88 K CA 0.991 57.334 56.287 0.094 0.000 0.938 88 K CB -0.220 32.333 32.500 0.088 0.000 0.718 88 K HN 0.304 nan 8.250 nan 0.000 0.442 89 I N 0.290 120.966 120.570 0.176 0.000 2.315 89 I HA -0.233 3.937 4.170 0.000 0.000 0.248 89 I C 1.824 177.990 176.117 0.082 0.000 1.117 89 I CA 1.023 62.416 61.300 0.156 0.000 1.404 89 I CB -0.210 37.906 38.000 0.194 0.000 1.071 89 I HN 0.108 nan 8.210 nan 0.000 0.419 90 F N 1.294 121.254 119.950 0.017 0.000 2.186 90 F HA -0.191 4.336 4.527 0.000 0.000 0.299 90 F C 2.430 178.232 175.800 0.004 0.000 1.090 90 F CA 1.376 59.373 58.000 -0.005 0.000 1.307 90 F CB -0.559 38.432 39.000 -0.016 0.000 1.019 90 F HN 0.111 nan 8.300 nan 0.000 0.489 91 N N 0.040 118.847 118.700 0.178 0.000 2.166 91 N HA -0.186 4.554 4.740 0.000 0.000 0.186 91 N C 2.050 177.603 175.510 0.072 0.000 1.019 91 N CA 0.981 54.088 53.050 0.095 0.000 0.856 91 N CB -0.363 38.157 38.487 0.056 0.000 0.993 91 N HN 0.271 nan 8.380 nan 0.000 0.426 92 R N 0.928 121.471 120.500 0.071 0.000 2.066 92 R HA 0.035 4.375 4.340 0.000 0.000 0.232 92 R C 2.235 178.636 176.300 0.169 0.000 1.131 92 R CA 0.927 57.075 56.100 0.079 0.000 0.955 92 R CB -0.173 30.154 30.300 0.045 0.000 0.851 92 R HN 0.135 nan 8.270 nan 0.000 0.432 93 I N 0.864 121.482 120.570 0.081 0.000 2.202 93 I HA -0.254 3.917 4.170 0.000 0.000 0.242 93 I C 2.145 178.359 176.117 0.162 0.000 1.091 93 I CA 1.435 62.813 61.300 0.129 0.000 1.368 93 I CB -0.450 37.456 38.000 -0.157 0.000 1.058 93 I HN 0.313 nan 8.210 nan 0.000 0.410 94 N N 1.369 120.117 118.700 0.080 0.000 2.188 94 N HA -0.179 4.562 4.740 0.000 0.000 0.184 94 N C 1.423 176.956 175.510 0.038 0.000 1.018 94 N CA 1.549 54.636 53.050 0.062 0.000 0.858 94 N CB -0.284 38.246 38.487 0.073 0.000 0.989 94 N HN 0.305 nan 8.380 nan 0.000 0.426 95 N N -0.347 118.375 118.700 0.037 0.000 2.520 95 N HA -0.113 4.627 4.740 0.000 0.000 0.185 95 N C -0.162 175.321 175.510 -0.045 0.000 1.068 95 N CA 0.042 53.091 53.050 -0.001 0.000 0.911 95 N CB -0.126 38.360 38.487 -0.001 0.000 0.961 95 N HN 0.300 nan 8.380 nan 0.000 0.446 96 N N 1.272 119.935 118.700 -0.063 0.000 2.479 96 N HA 0.088 4.829 4.740 0.000 0.000 0.285 96 N C 0.969 176.376 175.510 -0.171 0.000 1.075 96 N CA -0.195 52.709 53.050 -0.243 0.000 0.967 96 N CB 1.563 39.645 38.487 -0.674 0.000 1.137 96 N HN 0.002 nan 8.380 nan 0.000 0.472 97 L N 2.087 123.204 121.223 -0.177 0.000 1.971 97 L HA -0.219 4.121 4.340 0.000 0.000 0.215 97 L C 2.271 179.104 176.870 -0.062 0.000 1.072 97 L CA 1.366 56.145 54.840 -0.100 0.000 0.758 97 L CB -0.444 41.558 42.059 -0.096 0.000 0.889 97 L HN 0.563 nan 8.230 nan 0.000 0.433 98 S N -0.350 115.293 115.700 -0.093 0.000 2.402 98 S HA -0.104 4.366 4.470 0.000 0.000 0.229 98 S C 1.921 176.583 174.600 0.104 0.000 1.021 98 S CA 1.015 59.226 58.200 0.019 0.000 0.974 98 S CB -0.473 62.733 63.200 0.009 0.000 0.800 98 S HN 0.631 nan 8.310 nan 0.000 0.484 99 G N 1.468 110.311 108.800 0.072 0.000 2.404 99 G HA2 -0.047 3.913 3.960 0.000 0.000 0.215 99 G HA3 -0.047 3.913 3.960 0.000 0.000 0.215 99 G C 1.466 176.407 174.900 0.067 0.000 1.174 99 G CA 0.830 46.045 45.100 0.192 0.000 0.780 99 G HN 0.551 nan 8.290 nan 0.000 0.537 100 G N 0.979 109.804 108.800 0.040 0.000 2.442 100 G HA2 -0.169 3.792 3.960 0.000 0.000 0.219 100 G HA3 -0.169 3.792 3.960 0.000 0.000 0.219 100 G C 1.763 176.677 174.900 0.024 0.000 1.141 100 G CA 0.798 45.913 45.100 0.024 0.000 0.763 100 G HN 0.454 nan 8.290 nan 0.000 0.554 101 I N -0.010 120.592 120.570 0.052 0.000 2.226 101 I HA -0.120 4.050 4.170 0.000 0.000 0.245 101 I C 2.548 178.695 176.117 0.050 0.000 1.100 101 I CA 0.537 61.894 61.300 0.094 0.000 1.374 101 I CB -0.193 37.910 38.000 0.171 0.000 1.057 101 I HN 0.184 nan 8.210 nan 0.000 0.413 102 L N 0.856 122.035 121.223 -0.073 0.000 2.046 102 L HA -0.163 4.177 4.340 0.000 0.000 0.208 102 L C 2.261 178.963 176.870 -0.280 0.000 1.077 102 L CA 1.839 56.385 54.840 -0.489 0.000 0.747 102 L CB -0.506 41.201 42.059 -0.587 0.000 0.896 102 L HN 0.128 nan 8.230 nan 0.000 0.432 103 L N -0.685 120.457 121.223 -0.134 0.000 2.056 103 L HA -0.168 4.172 4.340 0.000 0.000 0.207 103 L C 2.579 179.439 176.870 -0.017 0.000 1.078 103 L CA 1.350 56.158 54.840 -0.054 0.000 0.749 103 L CB -0.693 41.373 42.059 0.012 0.000 0.901 103 L HN 0.322 nan 8.230 nan 0.000 0.433 104 E N 0.611 120.806 120.200 -0.007 0.000 2.085 104 E HA -0.239 4.111 4.350 0.000 0.000 0.194 104 E C 2.055 178.667 176.600 0.020 0.000 0.994 104 E CA 1.418 57.827 56.400 0.014 0.000 0.801 104 E CB -0.003 29.713 29.700 0.027 0.000 0.743 104 E HN 0.279 nan 8.360 nan 0.000 0.453 105 E N 0.131 120.337 120.200 0.010 0.000 2.110 105 E HA -0.143 4.207 4.350 0.000 0.000 0.193 105 E C 2.322 178.956 176.600 0.056 0.000 0.988 105 E CA 0.810 57.239 56.400 0.048 0.000 0.804 105 E CB -0.293 29.423 29.700 0.027 0.000 0.745 105 E HN 0.379 nan 8.360 nan 0.000 0.458 106 L N 1.228 122.449 121.223 -0.005 0.000 2.046 106 L HA -0.170 4.170 4.340 0.000 0.000 0.208 106 L C 2.575 179.470 176.870 0.041 0.000 1.077 106 L CA 1.507 56.359 54.840 0.020 0.000 0.747 106 L CB -0.549 41.507 42.059 -0.006 0.000 0.896 106 L HN 0.137 nan 8.230 nan 0.000 0.432 107 S N -0.654 115.066 115.700 0.033 0.000 2.469 107 S HA -0.163 4.307 4.470 0.000 0.000 0.238 107 S C 1.595 176.203 174.600 0.013 0.000 0.998 107 S CA 0.911 59.129 58.200 0.029 0.000 0.957 107 S CB -0.204 63.007 63.200 0.019 0.000 0.764 107 S HN 0.440 nan 8.310 nan 0.000 0.514 108 K N 0.377 120.786 120.400 0.015 0.000 2.374 108 K HA 0.411 4.731 4.320 0.000 0.000 0.202 108 K C 0.797 177.367 176.600 -0.050 0.000 1.040 108 K CA 0.406 56.684 56.287 -0.014 0.000 1.085 108 K CB 0.556 33.059 32.500 0.004 0.000 0.873 108 K HN 0.356 nan 8.250 nan 0.000 0.539 109 A N 1.718 124.517 122.820 -0.035 0.000 2.503 109 A HA 0.076 4.397 4.320 0.000 0.000 0.263 109 A C -0.493 177.008 177.584 -0.139 0.000 1.360 109 A CA -0.428 51.495 52.037 -0.190 0.000 0.969 109 A CB -0.778 18.200 19.000 -0.038 0.000 1.000 109 A HN 0.212 nan 8.150 nan 0.000 0.530 110 N N 1.917 120.588 118.700 -0.049 0.000 2.217 110 N HA 0.113 4.853 4.740 0.000 0.000 0.268 110 N C -2.831 172.826 175.510 0.246 0.000 1.290 110 N CA -0.183 52.920 53.050 0.087 0.000 0.831 110 N CB -0.136 38.384 38.487 0.056 0.000 1.057 110 N HN 0.225 nan 8.380 nan 0.000 0.481 111 P HA -0.049 nan 4.420 nan 0.000 0.268 111 P C -0.477 177.024 177.300 0.334 0.000 1.205 111 P CA -0.037 63.213 63.100 0.249 0.000 0.771 111 P CB 0.228 32.028 31.700 0.167 0.000 0.858 112 Y N 3.323 123.690 120.300 0.111 0.000 2.597 112 Y HA 0.044 4.594 4.550 0.000 0.000 0.336 112 Y C 0.483 176.251 175.900 -0.220 0.000 1.216 112 Y CA 0.210 58.077 58.100 -0.389 0.000 1.463 112 Y CB 0.136 38.494 38.460 -0.169 0.000 1.303 112 Y HN 0.210 nan 8.280 nan 0.000 0.576 113 L N 6.971 127.516 121.223 -1.130 0.000 2.480 113 L HA 0.389 4.729 4.340 0.000 0.000 0.243 113 L C 0.540 177.132 176.870 -0.463 0.000 1.315 113 L CA 0.247 54.702 54.840 -0.641 0.000 1.231 113 L CB -1.217 40.395 42.059 -0.746 0.000 1.444 113 L HN 0.894 nan 8.230 nan 0.000 0.409 114 G N 1.077 109.765 108.800 -0.187 0.000 2.321 114 G HA2 0.287 4.247 3.960 0.000 0.000 0.298 114 G HA3 0.287 4.247 3.960 0.000 0.000 0.298 114 G C -1.862 172.842 174.900 -0.327 0.000 1.385 114 G CA -0.592 44.489 45.100 -0.031 0.000 0.856 114 G HN 0.467 nan 8.290 nan 0.000 0.584 115 N N -2.049 116.240 118.700 -0.685 0.000 3.378 115 N HA 0.340 5.080 4.740 0.000 0.000 0.294 115 N C 0.006 175.019 175.510 -0.828 0.000 1.544 115 N CA -0.258 51.907 53.050 -1.475 0.000 0.872 115 N CB 0.351 38.556 38.487 -0.471 0.000 1.670 115 N HN 0.253 nan 8.380 nan 0.000 0.551 116 D N -0.669 119.445 120.400 -0.477 0.000 2.263 116 D HA -0.091 4.550 4.640 0.000 0.000 0.208 116 D C 0.034 176.129 176.300 -0.342 0.000 0.971 116 D CA 1.274 55.136 54.000 -0.229 0.000 0.867 116 D CB -0.373 40.323 40.800 -0.174 0.000 0.929 116 D HN 0.564 nan 8.370 nan 0.000 0.492 117 N N -0.275 118.137 118.700 -0.481 0.000 2.230 117 N HA -0.002 4.738 4.740 0.000 0.000 0.202 117 N C -0.031 175.280 175.510 -0.332 0.000 1.119 117 N CA -0.002 52.811 53.050 -0.395 0.000 0.851 117 N CB 0.742 38.953 38.487 -0.460 0.000 0.990 117 N HN 0.075 nan 8.380 nan 0.000 0.497 118 T N -1.756 112.596 114.554 -0.335 0.000 2.912 118 T HA 0.467 4.817 4.350 0.000 0.000 0.288 118 T C -2.923 171.666 174.700 -0.185 0.000 1.030 118 T CA -2.316 59.589 62.100 -0.325 0.000 1.020 118 T CB 2.053 70.634 68.868 -0.479 0.000 1.056 118 T HN -0.279 nan 8.240 nan 0.000 0.480 119 P HA 0.186 nan 4.420 nan 0.000 0.266 119 P C 0.196 177.470 177.300 -0.044 0.000 1.195 119 P CA -0.170 62.885 63.100 -0.076 0.000 0.768 119 P CB 0.465 32.129 31.700 -0.061 0.000 0.838 120 D N 1.613 121.997 120.400 -0.026 0.000 2.194 120 D HA -0.104 4.536 4.640 0.000 0.000 0.204 120 D C 1.184 177.470 176.300 -0.022 0.000 0.964 120 D CA 1.171 55.172 54.000 0.001 0.000 0.846 120 D CB -0.589 40.216 40.800 0.009 0.000 0.962 120 D HN 0.529 nan 8.370 nan 0.000 0.490 121 N N 0.964 119.644 118.700 -0.035 0.000 2.635 121 N HA -0.162 4.579 4.740 0.000 0.000 0.191 121 N C -0.267 175.191 175.510 -0.088 0.000 1.155 121 N CA 0.595 53.614 53.050 -0.052 0.000 0.927 121 N CB -0.120 38.346 38.487 -0.035 0.000 0.976 121 N HN 0.165 nan 8.380 nan 0.000 0.448 122 Q N -2.083 117.660 119.800 -0.095 0.000 2.472 122 Q HA 0.429 4.769 4.340 0.000 0.000 0.281 122 Q C -1.473 174.486 176.000 -0.068 0.000 0.997 122 Q CA -0.848 54.885 55.803 -0.117 0.000 0.828 122 Q CB 0.234 28.952 28.738 -0.035 0.000 1.443 122 Q HN -0.070 nan 8.270 nan 0.000 0.390 123 F N 1.430 121.360 119.950 -0.033 0.000 2.471 123 F HA 0.371 4.898 4.527 0.000 0.000 0.353 123 F C 0.327 176.089 175.800 -0.063 0.000 1.113 123 F CA 0.248 58.184 58.000 -0.106 0.000 1.262 123 F CB 0.604 39.510 39.000 -0.156 0.000 1.146 123 F HN 0.752 nan 8.300 nan 0.000 0.578 124 H N 3.363 122.453 119.070 0.034 0.000 2.547 124 H HA 0.589 5.146 4.556 0.000 0.000 0.342 124 H C -1.093 174.181 175.328 -0.090 0.000 1.048 124 H CA -0.607 55.417 56.048 -0.040 0.000 1.204 124 H CB 0.761 30.487 29.762 -0.060 0.000 1.493 124 H HN 0.499 nan 8.280 nan 0.000 0.511 125 I N 5.362 125.555 120.570 -0.630 0.000 2.354 125 I HA 0.555 4.726 4.170 0.000 0.000 0.292 125 I C 0.637 176.372 176.117 -0.636 0.000 0.989 125 I CA -0.235 60.772 61.300 -0.488 0.000 1.188 125 I CB 1.578 39.409 38.000 -0.282 0.000 1.342 125 I HN 0.775 nan 8.210 nan 0.000 0.457 126 G N 3.479 112.058 108.800 -0.369 0.000 2.870 126 G HA2 0.191 4.151 3.960 0.000 0.000 0.299 126 G HA3 0.191 4.151 3.960 0.000 0.000 0.299 126 G C -0.175 174.687 174.900 -0.062 0.000 1.324 126 G CA -0.265 44.727 45.100 -0.180 0.000 0.808 126 G HN 0.459 nan 8.290 nan 0.000 0.535 127 D N 0.083 120.482 120.400 -0.002 0.000 2.310 127 D HA -0.021 4.619 4.640 0.000 0.000 0.212 127 D C 2.352 178.666 176.300 0.024 0.000 0.965 127 D CA 1.134 55.137 54.000 0.005 0.000 0.879 127 D CB 0.137 40.949 40.800 0.019 0.000 0.921 127 D HN 0.369 nan 8.370 nan 0.000 0.510 128 A N 0.547 123.394 122.820 0.046 0.000 2.067 128 A HA -0.033 4.287 4.320 0.000 0.000 0.217 128 A C 2.057 179.673 177.584 0.054 0.000 1.156 128 A CA 1.247 53.323 52.037 0.065 0.000 0.683 128 A CB 0.099 19.161 19.000 0.103 0.000 0.808 128 A HN 0.237 nan 8.150 nan 0.000 0.455 129 S N -2.705 113.005 115.700 0.018 0.000 2.666 129 S HA 0.690 5.160 4.470 0.000 0.000 0.239 129 S C 0.271 174.862 174.600 -0.015 0.000 1.031 129 S CA 0.410 58.615 58.200 0.010 0.000 1.015 129 S CB 0.116 63.305 63.200 -0.017 0.000 0.981 129 S HN 1.221 nan 8.310 nan 0.000 0.547 130 A N 0.992 123.792 122.820 -0.033 0.000 2.606 130 A HA 0.805 5.125 4.320 0.000 0.000 0.293 130 A C -0.952 176.597 177.584 -0.059 0.000 1.082 130 A CA -0.513 51.493 52.037 -0.051 0.000 0.685 130 A CB 1.429 20.385 19.000 -0.073 0.000 1.284 130 A HN 1.117 nan 8.150 nan 0.000 0.408 131 V N -1.408 118.457 119.914 -0.082 0.000 2.962 131 V HA 0.717 4.837 4.120 0.000 0.000 0.313 131 V C -0.434 175.600 176.094 -0.100 0.000 1.099 131 V CA -0.901 61.341 62.300 -0.096 0.000 0.971 131 V CB 1.461 33.215 31.823 -0.116 0.000 1.028 131 V HN 0.939 nan 8.190 nan 0.000 0.430 132 E N 2.821 122.972 120.200 -0.080 0.000 2.383 132 E HA 0.597 4.948 4.350 0.000 0.000 0.264 132 E C -0.343 176.298 176.600 0.069 0.000 1.050 132 E CA -0.007 56.397 56.400 0.006 0.000 0.896 132 E CB 1.394 31.143 29.700 0.082 0.000 0.982 132 E HN 0.788 nan 8.360 nan 0.000 0.424 133 I N -2.183 118.425 120.570 0.063 0.000 3.191 133 I HA 0.592 4.762 4.170 0.000 0.000 0.313 133 I C -1.154 174.787 176.117 -0.293 0.000 1.193 133 I CA -1.208 60.069 61.300 -0.037 0.000 0.968 133 I CB 2.216 40.030 38.000 -0.310 0.000 1.262 133 I HN 0.208 nan 8.210 nan 0.000 0.456 134 K N 1.703 121.878 120.400 -0.374 0.000 2.464 134 K HA 0.577 4.897 4.320 0.000 0.000 0.253 134 K C -1.615 174.802 176.600 -0.306 0.000 0.933 134 K CA -0.556 55.427 56.287 -0.507 0.000 0.801 134 K CB 2.453 34.575 32.500 -0.631 0.000 1.271 134 K HN 0.351 nan 8.250 nan 0.000 0.430 135 F N 0.174 120.120 119.950 -0.006 0.000 2.321 135 F HA 0.087 4.614 4.527 0.000 0.000 0.318 135 F C 2.187 178.045 175.800 0.098 0.000 1.129 135 F CA -0.271 57.745 58.000 0.027 0.000 1.074 135 F CB 0.490 39.479 39.000 -0.017 0.000 1.432 135 F HN 0.650 nan 8.300 nan 0.000 0.502 136 S N 0.273 116.151 115.700 0.297 0.000 2.382 136 S HA -0.242 4.229 4.470 0.000 0.000 0.228 136 S C 1.268 175.949 174.600 0.135 0.000 1.027 136 S CA 1.444 59.770 58.200 0.210 0.000 0.991 136 S CB -1.052 62.214 63.200 0.111 0.000 0.823 136 S HN 0.739 nan 8.310 nan 0.000 0.469 137 N N 1.398 120.166 118.700 0.113 0.000 2.521 137 N HA 0.259 5.000 4.740 0.000 0.000 0.188 137 N C 1.298 176.819 175.510 0.018 0.000 1.146 137 N CA 0.834 53.916 53.050 0.052 0.000 0.893 137 N CB -0.595 37.915 38.487 0.039 0.000 0.975 137 N HN 0.672 nan 8.380 nan 0.000 0.451 138 G N -0.719 108.085 108.800 0.007 0.000 2.217 138 G HA2 -0.315 3.645 3.960 0.000 0.000 0.246 138 G HA3 -0.315 3.645 3.960 0.000 0.000 0.246 138 G C 0.155 174.983 174.900 -0.120 0.000 0.990 138 G CA 0.316 45.353 45.100 -0.104 0.000 0.627 138 G HN 0.868 nan 8.290 nan 0.000 0.522 139 S N 0.040 115.737 115.700 -0.005 0.000 2.572 139 S HA 0.558 5.028 4.470 0.000 0.000 0.279 139 S C 0.094 174.630 174.600 -0.107 0.000 1.341 139 S CA 0.100 58.303 58.200 0.005 0.000 1.043 139 S CB 1.879 65.164 63.200 0.141 0.000 0.887 139 S HN 0.565 nan 8.310 nan 0.000 0.516 140 Q N 0.847 120.556 119.800 -0.150 0.000 2.222 140 Q HA 0.471 4.811 4.340 0.000 0.000 0.252 140 Q C -0.757 175.145 176.000 -0.163 0.000 0.926 140 Q CA -0.490 55.166 55.803 -0.245 0.000 0.899 140 Q CB 1.231 29.846 28.738 -0.205 0.000 1.250 140 Q HN 0.859 nan 8.270 nan 0.000 0.441 141 D N 0.509 120.767 120.400 -0.237 0.000 3.309 141 D HA 0.480 5.120 4.640 0.000 0.000 0.335 141 D C -1.422 174.800 176.300 -0.130 0.000 1.393 141 D CA -0.397 53.521 54.000 -0.136 0.000 0.963 141 D CB 1.094 41.827 40.800 -0.112 0.000 1.431 141 D HN 0.557 nan 8.370 nan 0.000 0.583 142 I N -1.244 119.272 120.570 -0.090 0.000 3.074 142 I HA 0.740 4.911 4.170 0.000 0.000 0.310 142 I C -1.814 174.252 176.117 -0.086 0.000 1.153 142 I CA -0.980 60.268 61.300 -0.087 0.000 0.993 142 I CB 2.565 40.529 38.000 -0.059 0.000 1.237 142 I HN 0.277 nan 8.210 nan 0.000 0.443 143 L N 4.183 125.339 121.223 -0.112 0.000 2.401 143 L HA 0.615 4.955 4.340 0.000 0.000 0.266 143 L C -1.635 175.193 176.870 -0.069 0.000 0.991 143 L CA -0.462 54.310 54.840 -0.114 0.000 0.818 143 L CB 2.185 44.074 42.059 -0.284 0.000 1.321 143 L HN 0.622 nan 8.230 nan 0.000 0.413 144 L N 6.370 127.594 121.223 0.001 0.000 2.387 144 L HA 0.508 4.849 4.340 0.000 0.000 0.259 144 L C -2.310 174.611 176.870 0.085 0.000 1.050 144 L CA -1.281 53.579 54.840 0.034 0.000 0.922 144 L CB 0.804 42.904 42.059 0.068 0.000 1.280 144 L HN 0.491 nan 8.230 nan 0.000 0.449 145 P HA 0.411 nan 4.420 nan 0.000 0.286 145 P C -0.544 176.840 177.300 0.139 0.000 1.292 145 P CA -0.483 62.715 63.100 0.163 0.000 0.842 145 P CB 2.061 33.855 31.700 0.157 0.000 1.207 146 N N -1.431 117.366 118.700 0.161 0.000 2.510 146 N HA 0.137 4.877 4.740 0.000 0.000 0.186 146 N C -0.189 175.398 175.510 0.130 0.000 1.051 146 N CA 0.647 53.771 53.050 0.124 0.000 0.877 146 N CB 0.303 38.851 38.487 0.101 0.000 1.183 146 N HN 0.139 nan 8.380 nan 0.000 0.443 147 V N 1.615 121.627 119.914 0.164 0.000 2.760 147 V HA 0.498 4.618 4.120 0.000 0.000 0.309 147 V C -0.763 175.459 176.094 0.214 0.000 1.077 147 V CA -0.716 61.684 62.300 0.166 0.000 0.910 147 V CB 2.816 34.732 31.823 0.155 0.000 1.008 147 V HN -0.064 nan 8.190 nan 0.000 0.424 148 I N 5.028 125.715 120.570 0.195 0.000 2.436 148 I HA 0.478 4.648 4.170 0.000 0.000 0.289 148 I C -0.989 175.262 176.117 0.224 0.000 1.010 148 I CA -0.606 60.828 61.300 0.224 0.000 1.098 148 I CB 1.982 40.086 38.000 0.173 0.000 1.266 148 I HN 0.341 nan 8.210 nan 0.000 0.434 149 I N 6.760 127.488 120.570 0.262 0.000 2.321 149 I HA 0.443 4.613 4.170 0.000 0.000 0.291 149 I C 0.053 176.379 176.117 0.349 0.000 0.998 149 I CA -0.204 61.279 61.300 0.305 0.000 1.227 149 I CB 1.118 39.315 38.000 0.329 0.000 1.368 149 I HN 0.533 nan 8.210 nan 0.000 0.466 150 M N 3.443 123.245 119.600 0.336 0.000 2.777 150 M HA 0.560 5.040 4.480 0.000 0.000 0.307 150 M C 0.688 177.168 176.300 0.301 0.000 1.228 150 M CA -0.641 54.823 55.300 0.273 0.000 0.871 150 M CB 2.346 35.033 32.600 0.145 0.000 1.721 150 M HN 0.641 nan 8.290 nan 0.000 0.487 151 G N 0.204 108.995 108.800 -0.015 0.000 2.621 151 G HA2 0.557 4.518 3.960 0.000 0.000 0.271 151 G HA3 0.557 4.518 3.960 0.000 0.000 0.271 151 G C -0.389 174.478 174.900 -0.055 0.000 1.236 151 G CA -0.593 44.303 45.100 -0.341 0.000 0.958 151 G HN 0.873 nan 8.290 nan 0.000 0.512 152 A N -0.521 122.292 122.820 -0.011 0.000 2.555 152 A HA 0.388 4.708 4.320 0.000 0.000 0.233 152 A C 0.864 178.500 177.584 0.088 0.000 1.060 152 A CA 0.602 52.700 52.037 0.102 0.000 0.759 152 A CB -0.135 18.989 19.000 0.207 0.000 0.995 152 A HN 0.808 nan 8.150 nan 0.000 0.506 153 E N 2.534 122.749 120.200 0.026 0.000 3.188 153 E HA 0.340 4.691 4.350 0.000 0.000 0.262 153 E C -2.021 174.415 176.600 -0.273 0.000 1.341 153 E CA -1.426 54.942 56.400 -0.053 0.000 1.140 153 E CB -0.372 29.274 29.700 -0.089 0.000 1.306 153 E HN 0.318 nan 8.360 nan 0.000 0.694 154 P HA -0.211 nan 4.420 nan 0.000 0.214 154 P C -0.022 176.971 177.300 -0.512 0.000 1.172 154 P CA 1.866 64.528 63.100 -0.730 0.000 0.925 154 P CB -0.193 31.150 31.700 -0.596 0.000 0.793 155 D N -0.601 119.448 120.400 -0.584 0.000 2.342 155 D HA -0.004 4.636 4.640 0.000 0.000 0.260 155 D C 0.877 176.824 176.300 -0.589 0.000 1.278 155 D CA 0.066 53.558 54.000 -0.847 0.000 0.910 155 D CB 0.099 40.527 40.800 -0.621 0.000 1.079 155 D HN -0.203 nan 8.370 nan 0.000 0.496 156 L N 4.197 124.994 121.223 -0.710 0.000 2.353 156 L HA -0.093 4.247 4.340 0.000 0.000 0.220 156 L C 1.757 178.372 176.870 -0.424 0.000 1.133 156 L CA 0.832 55.327 54.840 -0.576 0.000 0.798 156 L CB -0.536 41.015 42.059 -0.847 0.000 0.922 156 L HN 0.453 nan 8.230 nan 0.000 0.445 157 F N -0.730 118.902 119.950 -0.529 0.000 2.325 157 F HA -0.007 4.520 4.527 0.000 0.000 0.299 157 F C 1.521 177.081 175.800 -0.400 0.000 1.090 157 F CA -0.237 57.441 58.000 -0.538 0.000 1.392 157 F CB -0.682 37.772 39.000 -0.909 0.000 1.053 157 F HN -0.012 nan 8.300 nan 0.000 0.521 158 E N 0.867 120.997 120.200 -0.118 0.000 2.376 158 E HA 0.136 4.486 4.350 0.000 0.000 0.266 158 E C -0.239 176.433 176.600 0.119 0.000 1.009 158 E CA 0.443 56.828 56.400 -0.024 0.000 0.902 158 E CB 0.744 30.405 29.700 -0.066 0.000 0.972 158 E HN -0.063 nan 8.360 nan 0.000 0.439 159 T N 4.252 118.926 114.554 0.201 0.000 2.949 159 T HA 0.387 4.737 4.350 0.000 0.000 0.300 159 T C -0.597 174.248 174.700 0.241 0.000 0.988 159 T CA -0.960 61.324 62.100 0.307 0.000 0.993 159 T CB 0.491 69.631 68.868 0.454 0.000 0.984 159 T HN 0.551 nan 8.240 nan 0.000 0.442 160 N N 1.123 119.947 118.700 0.207 0.000 3.344 160 N HA 0.798 5.538 4.740 0.000 0.000 0.296 160 N C -1.293 174.306 175.510 0.148 0.000 1.571 160 N CA -0.857 52.293 53.050 0.166 0.000 0.844 160 N CB 1.214 39.768 38.487 0.111 0.000 1.718 160 N HN 0.537 nan 8.380 nan 0.000 0.589 161 S N -2.043 113.723 115.700 0.110 0.000 2.615 161 S HA 0.883 5.354 4.470 0.000 0.000 0.269 161 S C -1.415 173.215 174.600 0.050 0.000 1.161 161 S CA -0.298 57.958 58.200 0.094 0.000 0.817 161 S CB 0.933 64.198 63.200 0.110 0.000 1.131 161 S HN 1.686 nan 8.310 nan 0.000 0.467 162 S N 0.444 116.177 115.700 0.056 0.000 2.595 162 S HA 0.592 5.063 4.470 0.000 0.000 0.270 162 S C -1.848 172.784 174.600 0.054 0.000 1.145 162 S CA -1.051 57.172 58.200 0.038 0.000 0.825 162 S CB 0.949 64.169 63.200 0.032 0.000 1.107 162 S HN 0.776 nan 8.310 nan 0.000 0.461 163 N N 0.278 119.008 118.700 0.050 0.000 2.459 163 N HA 0.449 5.189 4.740 0.000 0.000 0.288 163 N C -0.521 175.020 175.510 0.050 0.000 1.186 163 N CA -0.692 52.394 53.050 0.059 0.000 0.917 163 N CB 0.864 39.391 38.487 0.067 0.000 1.219 163 N HN 0.590 nan 8.380 nan 0.000 0.525 164 I N 1.447 122.050 120.570 0.055 0.000 2.668 164 I HA -0.032 4.138 4.170 0.000 0.000 0.285 164 I C 0.740 176.881 176.117 0.040 0.000 1.168 164 I CA 0.630 61.959 61.300 0.048 0.000 1.424 164 I CB -0.494 37.538 38.000 0.053 0.000 1.377 164 I HN 0.218 nan 8.210 nan 0.000 0.560 165 S N 7.110 122.834 115.700 0.040 0.000 2.525 165 S HA 0.690 5.160 4.470 0.000 0.000 0.290 165 S C 0.148 174.786 174.600 0.062 0.000 1.152 165 S CA -0.647 57.577 58.200 0.039 0.000 1.072 165 S CB 1.906 65.130 63.200 0.040 0.000 1.027 165 S HN 0.348 nan 8.310 nan 0.000 0.500 166 L N 1.532 122.811 121.223 0.094 0.000 2.421 166 L HA 0.564 4.905 4.340 0.000 0.000 0.267 166 L C 0.736 177.679 176.870 0.122 0.000 1.036 166 L CA -1.310 53.605 54.840 0.125 0.000 0.829 166 L CB 0.537 42.717 42.059 0.202 0.000 1.437 166 L HN 0.489 nan 8.230 nan 0.000 0.488 167 R N 0.302 120.864 120.500 0.103 0.000 2.817 167 R HA -0.049 4.291 4.340 0.000 0.000 0.264 167 R C 0.104 176.461 176.300 0.094 0.000 1.009 167 R CA 0.479 56.625 56.100 0.077 0.000 1.133 167 R CB -0.266 30.064 30.300 0.049 0.000 1.013 167 R HN 0.630 nan 8.270 nan 0.000 0.453 168 N N 0.920 119.662 118.700 0.070 0.000 2.708 168 N HA -0.271 4.470 4.740 0.000 0.000 0.251 168 N C -0.821 174.753 175.510 0.108 0.000 1.123 168 N CA 0.750 53.844 53.050 0.072 0.000 0.739 168 N CB -0.866 37.654 38.487 0.055 0.000 1.113 168 N HN 0.710 nan 8.380 nan 0.000 0.561 169 N N -0.925 117.841 118.700 0.109 0.000 2.714 169 N HA -0.268 4.473 4.740 0.000 0.000 0.252 169 N C -0.916 174.695 175.510 0.168 0.000 1.014 169 N CA 1.022 54.140 53.050 0.113 0.000 0.735 169 N CB -0.761 37.777 38.487 0.084 0.000 0.924 169 N HN 0.543 nan 8.380 nan 0.000 0.540 170 Y N 0.702 121.044 120.300 0.070 0.000 2.336 170 Y HA 0.374 4.924 4.550 0.000 0.000 0.335 170 Y C 0.422 176.402 175.900 0.133 0.000 1.046 170 Y CA -0.405 57.753 58.100 0.097 0.000 1.198 170 Y CB 0.641 39.132 38.460 0.052 0.000 1.182 170 Y HN 0.110 nan 8.280 nan 0.000 0.502 171 M N 10.260 129.642 119.600 -0.363 0.000 2.060 171 M HA 0.232 4.712 4.480 0.000 0.000 0.342 171 M C -1.707 174.347 176.300 -0.410 0.000 1.031 171 M CA -1.829 53.295 55.300 -0.293 0.000 0.981 171 M CB 1.429 33.971 32.600 -0.096 0.000 1.376 171 M HN 0.505 nan 8.290 nan 0.000 0.397 172 P HA -0.166 nan 4.420 nan 0.000 0.220 172 P C 0.916 178.311 177.300 0.157 0.000 1.144 172 P CA 1.388 64.458 63.100 -0.050 0.000 0.800 172 P CB -0.034 31.738 31.700 0.120 0.000 0.772 173 S N -1.969 113.767 115.700 0.061 0.000 2.603 173 S HA 0.069 4.539 4.470 0.000 0.000 0.220 173 S C 1.329 175.948 174.600 0.032 0.000 0.967 173 S CA 0.043 58.297 58.200 0.091 0.000 0.920 173 S CB -1.143 62.105 63.200 0.079 0.000 0.773 173 S HN 0.246 nan 8.310 nan 0.000 0.529 174 N N 0.386 119.039 118.700 -0.077 0.000 2.205 174 N HA 0.146 4.886 4.740 0.000 0.000 0.201 174 N C -0.262 174.944 175.510 -0.507 0.000 1.128 174 N CA -0.019 52.868 53.050 -0.271 0.000 0.867 174 N CB 0.331 38.596 38.487 -0.370 0.000 0.996 174 N HN 0.450 nan 8.380 nan 0.000 0.503 175 H N -1.041 118.070 119.070 0.067 0.000 2.637 175 H HA 0.222 4.778 4.556 0.000 0.000 0.245 175 H C 1.170 176.396 175.328 -0.169 0.000 1.190 175 H CA 0.441 56.512 56.048 0.039 0.000 0.934 175 H CB 0.935 30.834 29.762 0.229 0.000 1.950 175 H HN 0.278 nan 8.280 nan 0.000 0.614 176 G N 0.988 109.828 108.800 0.067 0.000 2.396 176 G HA2 -0.402 3.558 3.960 0.000 0.000 0.242 176 G HA3 -0.402 3.558 3.960 0.000 0.000 0.242 176 G C 1.054 175.995 174.900 0.068 0.000 1.069 176 G CA 0.692 45.884 45.100 0.153 0.000 0.633 176 G HN 0.392 nan 8.290 nan 0.000 0.517 177 F N 1.686 121.763 119.950 0.213 0.000 2.171 177 F HA 0.318 4.845 4.527 0.000 0.000 0.300 177 F C 2.193 178.135 175.800 0.236 0.000 1.090 177 F CA 1.878 59.999 58.000 0.201 0.000 1.293 177 F CB -0.484 38.641 39.000 0.210 0.000 1.013 177 F HN 1.143 nan 8.300 nan 0.000 0.486 178 G N 0.097 109.110 108.800 0.355 0.000 2.829 178 G HA2 0.098 4.058 3.960 0.000 0.000 0.628 178 G HA3 0.098 4.058 3.960 0.000 0.000 0.628 178 G C -0.577 174.449 174.900 0.211 0.000 1.412 178 G CA -0.550 44.695 45.100 0.243 0.000 0.864 178 G HN 0.885 nan 8.290 nan 0.000 0.544 179 S N -1.315 114.476 115.700 0.151 0.000 2.565 179 S HA 0.685 5.155 4.470 0.000 0.000 0.269 179 S C -0.144 174.517 174.600 0.102 0.000 1.153 179 S CA -0.449 57.824 58.200 0.121 0.000 0.835 179 S CB 1.225 64.485 63.200 0.099 0.000 1.122 179 S HN 1.426 nan 8.310 nan 0.000 0.462 180 I N 1.708 122.331 120.570 0.088 0.000 2.845 180 I HA 0.248 4.418 4.170 0.000 0.000 0.296 180 I C 0.908 177.076 176.117 0.086 0.000 1.216 180 I CA 0.509 61.861 61.300 0.085 0.000 1.438 180 I CB 0.210 38.252 38.000 0.069 0.000 1.342 180 I HN 0.861 nan 8.210 nan 0.000 0.577 181 A N 8.137 131.013 122.820 0.094 0.000 2.290 181 A HA 0.671 4.991 4.320 0.000 0.000 0.310 181 A C -0.439 177.206 177.584 0.103 0.000 1.202 181 A CA -0.511 51.581 52.037 0.093 0.000 0.837 181 A CB 0.421 19.474 19.000 0.090 0.000 1.139 181 A HN 0.511 nan 8.150 nan 0.000 0.509 182 I N 3.819 124.448 120.570 0.099 0.000 2.355 182 I HA 0.297 4.467 4.170 0.000 0.000 0.288 182 I C -0.385 175.806 176.117 0.123 0.000 0.999 182 I CA -0.479 60.888 61.300 0.112 0.000 1.163 182 I CB 1.105 39.163 38.000 0.097 0.000 1.316 182 I HN 0.273 nan 8.210 nan 0.000 0.454 183 V N 5.677 125.682 119.914 0.152 0.000 2.398 183 V HA 0.373 4.493 4.120 0.000 0.000 0.286 183 V C 0.432 176.660 176.094 0.223 0.000 1.026 183 V CA -0.460 61.940 62.300 0.167 0.000 0.868 183 V CB 1.778 33.688 31.823 0.146 0.000 0.982 183 V HN 0.729 nan 8.190 nan 0.000 0.443 184 T N 6.344 121.032 114.554 0.222 0.000 2.781 184 T HA 0.447 4.797 4.350 0.000 0.000 0.305 184 T C -0.761 174.170 174.700 0.386 0.000 1.001 184 T CA 0.017 62.268 62.100 0.252 0.000 0.950 184 T CB -0.030 68.939 68.868 0.168 0.000 0.955 184 T HN 0.400 nan 8.240 nan 0.000 0.471 185 F N 3.004 123.110 119.950 0.261 0.000 2.449 185 F HA 0.581 5.108 4.527 0.000 0.000 0.342 185 F C 0.050 176.093 175.800 0.406 0.000 1.127 185 F CA -1.584 56.604 58.000 0.314 0.000 0.975 185 F CB 1.814 41.012 39.000 0.329 0.000 1.146 185 F HN 0.379 nan 8.300 nan 0.000 0.444 186 S N 8.413 124.208 115.700 0.157 0.000 2.269 186 S HA 0.344 4.814 4.470 0.000 0.000 0.194 186 S C -1.689 172.825 174.600 -0.144 0.000 1.547 186 S CA -1.444 56.816 58.200 0.100 0.000 1.186 186 S CB 0.451 63.782 63.200 0.218 0.000 1.069 186 S HN 0.541 nan 8.310 nan 0.000 0.473 187 P HA -0.106 nan 4.420 nan 0.000 0.220 187 P C 0.594 177.773 177.300 -0.202 0.000 1.148 187 P CA 1.044 63.779 63.100 -0.609 0.000 0.803 187 P CB 0.196 31.431 31.700 -0.774 0.000 0.782 188 E N -1.558 118.565 120.200 -0.129 0.000 2.502 188 E HA -0.024 4.326 4.350 0.000 0.000 0.194 188 E C -0.306 176.036 176.600 -0.430 0.000 1.062 188 E CA 0.283 56.524 56.400 -0.264 0.000 0.867 188 E CB -0.182 29.326 29.700 -0.319 0.000 0.888 188 E HN 0.439 nan 8.360 nan 0.000 0.510 189 Y N -0.085 120.238 120.300 0.039 0.000 2.332 189 Y HA 0.300 4.850 4.550 0.000 0.000 0.326 189 Y C 0.062 176.087 175.900 0.209 0.000 0.978 189 Y CA -0.599 57.589 58.100 0.147 0.000 1.205 189 Y CB 1.961 40.571 38.460 0.249 0.000 1.131 189 Y HN -0.228 nan 8.280 nan 0.000 0.462 190 S N 3.384 119.238 115.700 0.256 0.000 2.671 190 S HA 0.797 5.267 4.470 0.000 0.000 0.299 190 S C -0.965 173.606 174.600 -0.048 0.000 1.116 190 S CA -0.638 57.627 58.200 0.109 0.000 0.912 190 S CB 0.650 63.802 63.200 -0.081 0.000 1.130 190 S HN 0.428 nan 8.310 nan 0.000 0.501 191 F N 0.781 120.558 119.950 -0.288 0.000 2.457 191 F HA 0.758 5.286 4.527 0.000 0.000 0.330 191 F C 0.066 175.783 175.800 -0.138 0.000 1.069 191 F CA -1.175 56.476 58.000 -0.581 0.000 1.009 191 F CB 0.677 39.059 39.000 -1.031 0.000 1.276 191 F HN 0.537 nan 8.300 nan 0.000 0.492 192 R N 1.796 122.414 120.500 0.198 0.000 2.562 192 R HA 0.584 4.925 4.340 0.000 0.000 0.298 192 R C -1.954 174.565 176.300 0.364 0.000 0.961 192 R CA -0.733 55.480 56.100 0.188 0.000 0.881 192 R CB 1.335 31.806 30.300 0.285 0.000 1.159 192 R HN 0.829 nan 8.270 nan 0.000 0.450 193 F N 1.936 122.002 119.950 0.193 0.000 2.556 193 F HA 0.492 5.019 4.527 0.000 0.000 0.314 193 F C -1.057 174.896 175.800 0.254 0.000 1.106 193 F CA -1.371 56.786 58.000 0.262 0.000 0.911 193 F CB 1.091 40.148 39.000 0.096 0.000 1.190 193 F HN 0.506 nan 8.300 nan 0.000 0.448 194 N N 1.013 119.916 118.700 0.339 0.000 2.492 194 N HA 0.429 5.169 4.740 0.000 0.000 0.289 194 N C -1.101 174.626 175.510 0.362 0.000 1.133 194 N CA -0.566 52.617 53.050 0.222 0.000 0.961 194 N CB 1.382 39.958 38.487 0.148 0.000 1.186 194 N HN 0.787 nan 8.380 nan 0.000 0.493 195 D N 0.241 120.839 120.400 0.330 0.000 2.627 195 D HA 0.239 4.879 4.640 0.000 0.000 0.259 195 D C 0.207 176.646 176.300 0.232 0.000 1.164 195 D CA -0.460 53.749 54.000 0.347 0.000 1.087 195 D CB -0.042 41.017 40.800 0.433 0.000 1.217 195 D HN 0.486 nan 8.370 nan 0.000 0.630 196 N N 0.012 118.839 118.700 0.210 0.000 2.027 196 N HA -0.212 4.528 4.740 0.000 0.000 0.200 196 N C 0.886 176.469 175.510 0.121 0.000 1.042 196 N CA 2.474 55.616 53.050 0.153 0.000 0.871 196 N CB -0.553 38.019 38.487 0.142 0.000 1.063 196 N HN 0.516 nan 8.380 nan 0.000 0.438 197 S N 1.008 116.780 115.700 0.121 0.000 3.513 197 S HA 0.278 4.749 4.470 0.000 0.000 0.209 197 S C 0.492 175.127 174.600 0.058 0.000 1.446 197 S CA -0.454 57.795 58.200 0.081 0.000 1.150 197 S CB -1.111 62.132 63.200 0.072 0.000 1.266 197 S HN 0.445 nan 8.310 nan 0.000 0.502 198 M N -1.289 118.346 119.600 0.059 0.000 2.237 198 M HA -0.265 4.215 4.480 0.000 0.000 0.198 198 M C -1.176 175.107 176.300 -0.029 0.000 0.321 198 M CA 1.120 56.435 55.300 0.025 0.000 0.398 198 M CB -2.716 29.891 32.600 0.011 0.000 1.251 198 M HN 0.564 nan 8.290 nan 0.000 0.921 199 N N 1.501 120.181 118.700 -0.034 0.000 2.456 199 N HA 0.388 5.128 4.740 0.000 0.000 0.288 199 N C -0.753 174.561 175.510 -0.328 0.000 1.059 199 N CA -0.708 52.208 53.050 -0.222 0.000 0.946 199 N CB 0.911 39.264 38.487 -0.224 0.000 1.150 199 N HN 0.386 nan 8.380 nan 0.000 0.479 200 E N 2.215 122.129 120.200 -0.478 0.000 2.113 200 E HA 0.263 4.613 4.350 0.000 0.000 0.273 200 E C -1.088 175.098 176.600 -0.690 0.000 0.924 200 E CA -0.290 55.860 56.400 -0.418 0.000 0.764 200 E CB 1.090 30.634 29.700 -0.260 0.000 1.104 200 E HN 0.326 nan 8.360 nan 0.000 0.406 201 F N 2.095 121.715 119.950 -0.549 0.000 2.507 201 F HA 0.407 4.934 4.527 0.000 0.000 0.327 201 F C 0.250 175.575 175.800 -0.792 0.000 1.068 201 F CA -1.047 56.513 58.000 -0.734 0.000 0.965 201 F CB 1.060 39.448 39.000 -1.020 0.000 1.192 201 F HN 0.253 nan 8.300 nan 0.000 0.476 202 I N 1.845 122.242 120.570 -0.288 0.000 2.377 202 I HA 0.200 4.370 4.170 0.000 0.000 0.293 202 I C -0.162 175.907 176.117 -0.079 0.000 0.987 202 I CA -0.887 60.272 61.300 -0.234 0.000 1.185 202 I CB 1.305 39.140 38.000 -0.275 0.000 1.341 202 I HN 0.559 nan 8.210 nan 0.000 0.455 203 Q N 4.754 124.438 119.800 -0.194 0.000 2.274 203 Q HA -0.026 4.315 4.340 0.000 0.000 0.280 203 Q C -0.267 175.685 176.000 -0.080 0.000 1.047 203 Q CA 0.379 56.043 55.803 -0.232 0.000 0.907 203 Q CB 0.347 28.398 28.738 -1.144 0.000 1.171 203 Q HN 0.438 nan 8.270 nan 0.000 0.381 204 D N 5.103 125.529 120.400 0.043 0.000 2.417 204 D HA 0.053 4.693 4.640 0.000 0.000 0.250 204 D C -1.798 174.509 176.300 0.012 0.000 1.166 204 D CA -1.864 52.197 54.000 0.100 0.000 0.881 204 D CB 1.365 42.209 40.800 0.074 0.000 1.164 204 D HN 0.449 nan 8.370 nan 0.000 0.467 205 P HA -0.156 nan 4.420 nan 0.000 0.216 205 P C 0.953 178.314 177.300 0.102 0.000 1.150 205 P CA 1.764 64.915 63.100 0.086 0.000 0.843 205 P CB 0.168 31.876 31.700 0.013 0.000 0.787 206 A N -0.762 122.067 122.820 0.015 0.000 1.908 206 A HA -0.200 4.120 4.320 0.000 0.000 0.218 206 A C 2.130 179.567 177.584 -0.245 0.000 1.181 206 A CA 1.566 53.528 52.037 -0.124 0.000 0.627 206 A CB -1.659 17.241 19.000 -0.168 0.000 0.818 206 A HN 0.173 nan 8.150 nan 0.000 0.445 207 L N -0.407 120.692 121.223 -0.206 0.000 2.141 207 L HA -0.073 4.267 4.340 0.000 0.000 0.209 207 L C 2.432 179.267 176.870 -0.059 0.000 1.094 207 L CA 2.557 57.281 54.840 -0.193 0.000 0.763 207 L CB -0.798 41.178 42.059 -0.139 0.000 0.908 207 L HN 0.366 nan 8.230 nan 0.000 0.437 208 T N -0.427 114.131 114.554 0.007 0.000 2.777 208 T HA -0.159 4.191 4.350 0.000 0.000 0.266 208 T C 1.755 176.469 174.700 0.024 0.000 1.040 208 T CA 1.571 63.734 62.100 0.104 0.000 1.141 208 T CB -0.329 68.669 68.868 0.216 0.000 0.868 208 T HN 0.275 nan 8.240 nan 0.000 0.444 209 L N 0.980 122.100 121.223 -0.171 0.000 2.027 209 L HA 0.087 4.427 4.340 0.000 0.000 0.206 209 L C 2.297 178.993 176.870 -0.290 0.000 1.074 209 L CA 1.710 56.287 54.840 -0.438 0.000 0.745 209 L CB -0.671 40.927 42.059 -0.768 0.000 0.898 209 L HN 0.233 nan 8.230 nan 0.000 0.433 210 M N -1.451 117.988 119.600 -0.268 0.000 2.149 210 M HA -0.264 4.216 4.480 0.000 0.000 0.261 210 M C 2.321 178.520 176.300 -0.170 0.000 1.064 210 M CA 1.974 57.124 55.300 -0.251 0.000 1.102 210 M CB -0.733 31.708 32.600 -0.264 0.000 1.369 210 M HN 0.480 nan 8.290 nan 0.000 0.408 211 H N 0.590 119.567 119.070 -0.155 0.000 2.352 211 H HA -0.144 4.412 4.556 0.000 0.000 0.299 211 H C 1.910 177.153 175.328 -0.142 0.000 1.097 211 H CA 1.822 57.799 56.048 -0.118 0.000 1.311 211 H CB 0.262 30.037 29.762 0.021 0.000 1.377 211 H HN 0.211 nan 8.280 nan 0.000 0.504 212 E N 0.462 120.724 120.200 0.103 0.000 2.152 212 E HA -0.092 4.258 4.350 0.000 0.000 0.192 212 E C 2.492 179.067 176.600 -0.042 0.000 0.983 212 E CA 0.623 57.092 56.400 0.115 0.000 0.818 212 E CB -0.164 29.596 29.700 0.101 0.000 0.758 212 E HN 0.566 nan 8.360 nan 0.000 0.467 213 L N 0.331 121.464 121.223 -0.150 0.000 2.201 213 L HA -0.077 4.263 4.340 0.000 0.000 0.212 213 L C 2.376 179.083 176.870 -0.271 0.000 1.105 213 L CA 0.616 55.342 54.840 -0.189 0.000 0.775 213 L CB -0.301 41.609 42.059 -0.249 0.000 0.913 213 L HN 0.087 nan 8.230 nan 0.000 0.440 214 I N -1.184 119.160 120.570 -0.378 0.000 2.233 214 I HA -0.258 3.912 4.170 0.000 0.000 0.243 214 I C 2.618 178.336 176.117 -0.666 0.000 1.093 214 I CA 0.866 61.833 61.300 -0.556 0.000 1.380 214 I CB -0.431 37.218 38.000 -0.585 0.000 1.067 214 I HN 0.292 nan 8.210 nan 0.000 0.413 215 H N 0.366 119.184 119.070 -0.421 0.000 2.387 215 H HA -0.095 4.461 4.556 0.000 0.000 0.299 215 H C 2.590 177.827 175.328 -0.152 0.000 1.090 215 H CA 1.505 57.388 56.048 -0.275 0.000 1.332 215 H CB -0.195 29.493 29.762 -0.123 0.000 1.386 215 H HN 0.233 nan 8.280 nan 0.000 0.516 216 S N 0.653 116.354 115.700 0.001 0.000 2.368 216 S HA -0.111 4.359 4.470 0.000 0.000 0.225 216 S C 2.284 176.901 174.600 0.029 0.000 1.030 216 S CA 0.811 59.028 58.200 0.029 0.000 0.999 216 S CB -0.339 62.872 63.200 0.019 0.000 0.844 216 S HN 0.180 nan 8.310 nan 0.000 0.459 217 L N 1.804 122.992 121.223 -0.058 0.000 2.012 217 L HA -0.142 4.198 4.340 0.000 0.000 0.210 217 L C 1.986 178.972 176.870 0.193 0.000 1.073 217 L CA 1.936 56.791 54.840 0.026 0.000 0.748 217 L CB -0.825 41.157 42.059 -0.128 0.000 0.891 217 L HN 0.424 nan 8.230 nan 0.000 0.431 218 H N -1.537 117.544 119.070 0.019 0.000 2.353 218 H HA -0.088 4.469 4.556 0.000 0.000 0.300 218 H C 2.054 177.454 175.328 0.119 0.000 1.090 218 H CA 0.585 56.649 56.048 0.027 0.000 1.327 218 H CB -0.245 29.520 29.762 0.005 0.000 1.383 218 H HN 0.545 nan 8.280 nan 0.000 0.508 219 G N 0.764 109.704 108.800 0.233 0.000 2.402 219 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 219 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 219 G C 1.672 176.680 174.900 0.180 0.000 1.162 219 G CA 0.419 45.624 45.100 0.175 0.000 0.777 219 G HN 0.208 nan 8.290 nan 0.000 0.539 220 L N -1.076 120.253 121.223 0.176 0.000 2.079 220 L HA -0.066 4.274 4.340 0.000 0.000 0.210 220 L C 2.231 179.162 176.870 0.102 0.000 1.081 220 L CA 0.840 55.760 54.840 0.132 0.000 0.752 220 L CB -0.278 41.845 42.059 0.106 0.000 0.896 220 L HN 0.197 nan 8.230 nan 0.000 0.433 221 Y N 0.153 120.525 120.300 0.120 0.000 2.462 221 Y HA 0.148 4.698 4.550 0.000 0.000 0.293 221 Y C 1.676 177.736 175.900 0.267 0.000 1.195 221 Y CA 0.325 58.515 58.100 0.150 0.000 1.276 221 Y CB -0.334 38.204 38.460 0.129 0.000 1.082 221 Y HN 0.246 nan 8.280 nan 0.000 0.514 222 G N 0.626 109.611 108.800 0.308 0.000 2.321 222 G HA2 -0.300 3.660 3.960 0.000 0.000 0.287 222 G HA3 -0.300 3.660 3.960 0.000 0.000 0.287 222 G C 0.721 175.755 174.900 0.222 0.000 1.018 222 G CA 0.441 45.694 45.100 0.255 0.000 0.855 222 G HN 0.586 nan 8.290 nan 0.000 0.507 223 A N -0.998 121.950 122.820 0.213 0.000 2.684 223 A HA 0.562 4.882 4.320 0.000 0.000 0.288 223 A C 1.520 179.159 177.584 0.091 0.000 1.337 223 A CA 0.635 52.753 52.037 0.135 0.000 0.946 223 A CB 0.026 19.076 19.000 0.084 0.000 1.093 223 A HN 0.433 nan 8.150 nan 0.000 0.543 224 K N -0.840 119.602 120.400 0.070 0.000 2.353 224 K HA 0.090 4.410 4.320 0.000 0.000 0.195 224 K C 1.884 178.465 176.600 -0.032 0.000 1.031 224 K CA 0.497 56.810 56.287 0.045 0.000 1.079 224 K CB 0.353 32.888 32.500 0.059 0.000 0.857 224 K HN 0.466 nan 8.250 nan 0.000 0.535 225 G N 1.682 110.432 108.800 -0.082 0.000 2.485 225 G HA2 -0.210 3.750 3.960 0.000 0.000 0.221 225 G HA3 -0.210 3.750 3.960 0.000 0.000 0.221 225 G C 1.291 176.099 174.900 -0.154 0.000 1.115 225 G CA 0.829 45.834 45.100 -0.158 0.000 0.751 225 G HN 0.101 nan 8.290 nan 0.000 0.567 226 I N 0.610 121.076 120.570 -0.174 0.000 3.565 226 I HA 0.011 4.182 4.170 0.000 0.000 0.287 226 I C 2.933 178.857 176.117 -0.320 0.000 1.193 226 I CA 1.572 62.654 61.300 -0.362 0.000 1.402 226 I CB -1.008 36.736 38.000 -0.427 0.000 1.284 226 I HN 0.282 nan 8.210 nan 0.000 0.454 227 T N -0.919 113.555 114.554 -0.133 0.000 2.881 227 T HA -0.134 4.216 4.350 0.000 0.000 0.270 227 T C 1.518 176.233 174.700 0.026 0.000 1.068 227 T CA 1.903 63.987 62.100 -0.026 0.000 1.131 227 T CB -0.932 67.970 68.868 0.056 0.000 0.871 227 T HN 0.381 nan 8.240 nan 0.000 0.479 228 T N -2.416 112.142 114.554 0.006 0.000 3.145 228 T HA 0.406 4.756 4.350 0.000 0.000 0.255 228 T C 1.379 176.104 174.700 0.042 0.000 1.039 228 T CA -0.300 61.817 62.100 0.028 0.000 0.928 228 T CB 0.176 69.052 68.868 0.013 0.000 1.029 228 T HN 0.422 nan 8.240 nan 0.000 0.554 229 K N -0.537 119.884 120.400 0.035 0.000 2.306 229 K HA 0.226 4.546 4.320 0.000 0.000 0.200 229 K C -0.465 176.315 176.600 0.301 0.000 1.083 229 K CA -0.127 56.227 56.287 0.111 0.000 0.959 229 K CB 0.502 33.029 32.500 0.046 0.000 0.994 229 K HN 0.215 nan 8.250 nan 0.000 0.492 230 Y N 1.720 122.052 120.300 0.054 0.000 2.304 230 Y HA 0.184 4.734 4.550 0.000 0.000 0.328 230 Y C 0.744 176.694 175.900 0.084 0.000 1.123 230 Y CA -0.931 57.205 58.100 0.059 0.000 1.218 230 Y CB 1.017 39.509 38.460 0.054 0.000 1.207 230 Y HN 0.113 nan 8.280 nan 0.000 0.495 231 T N 0.471 115.158 114.554 0.222 0.000 2.858 231 T HA 0.774 5.124 4.350 0.000 0.000 0.285 231 T C -0.920 173.878 174.700 0.163 0.000 1.052 231 T CA -0.892 61.324 62.100 0.193 0.000 1.009 231 T CB 1.947 70.903 68.868 0.145 0.000 1.241 231 T HN 0.218 nan 8.240 nan 0.000 0.542 232 I N 2.095 122.784 120.570 0.198 0.000 2.542 232 I HA 0.297 4.468 4.170 0.000 0.000 0.278 232 I C 0.381 176.579 176.117 0.136 0.000 1.069 232 I CA -0.410 60.976 61.300 0.145 0.000 1.100 232 I CB 0.501 38.592 38.000 0.151 0.000 1.204 232 I HN 0.790 nan 8.210 nan 0.000 0.470 246 T N 2.195 116.859 114.554 0.182 0.000 2.792 246 T HA 0.504 4.854 4.350 0.000 0.000 0.280 246 T C -0.270 174.550 174.700 0.199 0.000 0.990 246 T CA -0.585 61.614 62.100 0.165 0.000 0.960 246 T CB 1.080 70.047 68.868 0.165 0.000 0.939 246 T HN 0.415 nan 8.240 nan 0.000 0.439 247 N N 2.418 121.174 118.700 0.093 0.000 2.454 247 N HA 0.053 4.793 4.740 0.000 0.000 0.254 247 N C 1.789 177.395 175.510 0.161 0.000 1.228 247 N CA -0.138 52.983 53.050 0.119 0.000 0.900 247 N CB 0.693 39.213 38.487 0.055 0.000 1.089 247 N HN 0.688 nan 8.380 nan 0.000 0.449 248 I N -0.988 119.747 120.570 0.275 0.000 2.756 248 I HA -0.153 4.017 4.170 0.000 0.000 0.262 248 I C 1.795 178.044 176.117 0.221 0.000 1.225 248 I CA 1.058 62.587 61.300 0.381 0.000 1.472 248 I CB -0.145 38.016 38.000 0.268 0.000 1.094 248 I HN 0.398 nan 8.210 nan 0.000 0.454 249 E N 2.182 122.464 120.200 0.137 0.000 2.085 249 E HA -0.255 4.095 4.350 0.000 0.000 0.194 249 E C 2.039 178.733 176.600 0.156 0.000 0.994 249 E CA 1.687 58.189 56.400 0.171 0.000 0.801 249 E CB -0.134 29.658 29.700 0.154 0.000 0.743 249 E HN 0.488 nan 8.360 nan 0.000 0.453 250 E N -0.417 119.748 120.200 -0.058 0.000 2.077 250 E HA -0.150 4.200 4.350 0.000 0.000 0.193 250 E C 2.079 178.428 176.600 -0.417 0.000 0.989 250 E CA 1.007 57.185 56.400 -0.370 0.000 0.800 250 E CB -0.436 28.730 29.700 -0.889 0.000 0.746 250 E HN 0.433 nan 8.360 nan 0.000 0.452 251 F N 0.687 120.622 119.950 -0.025 0.000 2.146 251 F HA -0.079 4.448 4.527 0.000 0.000 0.298 251 F C 2.427 178.277 175.800 0.084 0.000 1.096 251 F CA 0.514 58.550 58.000 0.060 0.000 1.275 251 F CB -0.411 38.628 39.000 0.066 0.000 1.008 251 F HN -0.063 nan 8.300 nan 0.000 0.480 252 L N -0.579 120.781 121.223 0.228 0.000 2.131 252 L HA -0.191 4.149 4.340 0.000 0.000 0.210 252 L C 2.246 179.218 176.870 0.170 0.000 1.092 252 L CA 1.346 56.287 54.840 0.169 0.000 0.759 252 L CB -0.966 41.176 42.059 0.138 0.000 0.903 252 L HN 0.166 nan 8.230 nan 0.000 0.435 253 T N -0.894 113.708 114.554 0.081 0.000 2.851 253 T HA -0.114 4.237 4.350 0.000 0.000 0.262 253 T C 1.559 176.232 174.700 -0.045 0.000 1.043 253 T CA 0.848 62.864 62.100 -0.140 0.000 1.140 253 T CB -0.211 68.273 68.868 -0.641 0.000 0.872 253 T HN 0.168 nan 8.240 nan 0.000 0.446 254 F N 1.757 121.695 119.950 -0.019 0.000 2.163 254 F HA 0.273 4.800 4.527 0.000 0.000 0.297 254 F C 1.656 177.554 175.800 0.163 0.000 1.094 254 F CA 1.017 59.103 58.000 0.144 0.000 1.290 254 F CB -0.673 38.449 39.000 0.203 0.000 1.017 254 F HN 0.367 nan 8.300 nan 0.000 0.483 255 G N -0.222 108.641 108.800 0.106 0.000 2.498 255 G HA2 0.160 4.120 3.960 0.000 0.000 0.245 255 G HA3 0.160 4.120 3.960 0.000 0.000 0.245 255 G C 0.806 175.627 174.900 -0.131 0.000 1.204 255 G CA 0.142 45.233 45.100 -0.014 0.000 0.933 255 G HN 1.515 nan 8.290 nan 0.000 0.574 256 G N -2.021 106.535 108.800 -0.408 0.000 2.578 256 G HA2 0.097 4.058 3.960 0.000 0.000 0.284 256 G HA3 0.097 4.058 3.960 0.000 0.000 0.284 256 G C 1.643 176.291 174.900 -0.419 0.000 1.283 256 G CA 2.616 47.136 45.100 -0.966 0.000 0.944 256 G HN 2.664 nan 8.290 nan 0.000 0.558 257 T N -2.423 111.905 114.554 -0.376 0.000 3.077 257 T HA 0.004 4.354 4.350 0.000 0.000 0.269 257 T C 1.514 176.187 174.700 -0.044 0.000 1.146 257 T CA 2.095 64.106 62.100 -0.148 0.000 1.091 257 T CB -0.236 68.577 68.868 -0.091 0.000 0.892 257 T HN 0.502 nan 8.240 nan 0.000 0.533 258 D N 1.110 121.540 120.400 0.050 0.000 2.310 258 D HA 0.092 4.732 4.640 0.000 0.000 0.212 258 D C 1.794 178.125 176.300 0.053 0.000 0.965 258 D CA 0.404 54.498 54.000 0.156 0.000 0.879 258 D CB -0.314 40.797 40.800 0.520 0.000 0.921 258 D HN 0.401 nan 8.370 nan 0.000 0.510 259 L N 0.503 121.739 121.223 0.022 0.000 2.156 259 L HA -0.079 4.261 4.340 0.000 0.000 0.208 259 L C 1.715 178.555 176.870 -0.049 0.000 1.095 259 L CA 0.655 55.494 54.840 -0.002 0.000 0.770 259 L CB -0.329 41.719 42.059 -0.019 0.000 0.914 259 L HN 0.046 nan 8.230 nan 0.000 0.439 260 N N 0.558 119.219 118.700 -0.065 0.000 2.443 260 N HA -0.117 4.624 4.740 0.000 0.000 0.184 260 N C 1.784 177.234 175.510 -0.099 0.000 1.037 260 N CA 1.166 54.174 53.050 -0.070 0.000 0.896 260 N CB -0.111 38.339 38.487 -0.062 0.000 0.959 260 N HN 0.437 nan 8.380 nan 0.000 0.442 261 I N 0.485 120.959 120.570 -0.160 0.000 2.394 261 I HA -0.120 4.050 4.170 0.000 0.000 0.251 261 I C 0.149 176.161 176.117 -0.175 0.000 1.136 261 I CA 0.445 61.602 61.300 -0.238 0.000 1.425 261 I CB -0.108 37.578 38.000 -0.523 0.000 1.079 261 I HN -0.081 nan 8.210 nan 0.000 0.425 262 I N 1.531 122.029 120.570 -0.121 0.000 2.416 262 I HA 0.023 4.193 4.170 0.000 0.000 0.288 262 I C 1.055 177.151 176.117 -0.035 0.000 1.051 262 I CA 0.114 61.384 61.300 -0.050 0.000 1.375 262 I CB 0.660 38.653 38.000 -0.012 0.000 1.407 262 I HN 0.094 nan 8.210 nan 0.000 0.516 263 T N 1.276 115.819 114.554 -0.018 0.000 2.788 263 T HA 0.192 4.542 4.350 0.000 0.000 0.287 263 T C 1.234 175.932 174.700 -0.003 0.000 1.007 263 T CA -0.605 61.485 62.100 -0.016 0.000 1.005 263 T CB 0.842 69.700 68.868 -0.017 0.000 1.012 263 T HN 0.484 nan 8.240 nan 0.000 0.530 264 S N 0.506 116.201 115.700 -0.009 0.000 2.402 264 S HA 0.003 4.473 4.470 0.000 0.000 0.229 264 S C 2.461 177.064 174.600 0.006 0.000 1.021 264 S CA 0.818 59.012 58.200 -0.009 0.000 0.974 264 S CB -0.905 62.283 63.200 -0.020 0.000 0.800 264 S HN 0.865 nan 8.310 nan 0.000 0.484 265 A N 1.507 124.334 122.820 0.013 0.000 1.933 265 A HA -0.164 4.156 4.320 0.000 0.000 0.218 265 A C 2.094 179.729 177.584 0.085 0.000 1.175 265 A CA 1.280 53.337 52.037 0.032 0.000 0.628 265 A CB -0.516 18.494 19.000 0.017 0.000 0.814 265 A HN 0.559 nan 8.150 nan 0.000 0.444 266 Q N -0.396 119.467 119.800 0.105 0.000 2.083 266 Q HA -0.080 4.260 4.340 0.000 0.000 0.198 266 Q C 2.369 178.444 176.000 0.125 0.000 0.969 266 Q CA 1.555 57.482 55.803 0.207 0.000 0.838 266 Q CB -0.208 28.661 28.738 0.218 0.000 0.900 266 Q HN 0.617 nan 8.270 nan 0.000 0.436 267 S N 1.145 116.884 115.700 0.065 0.000 2.382 267 S HA -0.119 4.351 4.470 0.000 0.000 0.228 267 S C 1.640 176.280 174.600 0.067 0.000 1.027 267 S CA 0.856 59.084 58.200 0.046 0.000 0.991 267 S CB -0.211 63.000 63.200 0.018 0.000 0.823 267 S HN 0.347 nan 8.310 nan 0.000 0.469 268 N N 1.232 119.958 118.700 0.043 0.000 2.142 268 N HA -0.102 4.639 4.740 0.000 0.000 0.186 268 N C 1.004 176.561 175.510 0.080 0.000 1.023 268 N CA 1.163 54.230 53.050 0.028 0.000 0.852 268 N CB -0.291 38.201 38.487 0.008 0.000 0.998 268 N HN 0.299 nan 8.380 nan 0.000 0.424 269 D N 0.968 121.426 120.400 0.096 0.000 2.144 269 D HA -0.087 4.553 4.640 0.000 0.000 0.199 269 D C 2.051 178.380 176.300 0.047 0.000 0.984 269 D CA 0.390 54.444 54.000 0.089 0.000 0.834 269 D CB -0.126 40.771 40.800 0.161 0.000 0.955 269 D HN 0.249 nan 8.370 nan 0.000 0.465 270 I N 0.173 120.782 120.570 0.064 0.000 2.113 270 I HA -0.276 3.895 4.170 0.000 0.000 0.238 270 I C 2.352 178.585 176.117 0.194 0.000 1.070 270 I CA 1.126 62.492 61.300 0.111 0.000 1.332 270 I CB -1.395 36.701 38.000 0.160 0.000 1.044 270 I HN 0.069 nan 8.210 nan 0.000 0.402 271 Y N 2.039 122.327 120.300 -0.021 0.000 2.097 271 Y HA -0.303 4.247 4.550 0.000 0.000 0.282 271 Y C 2.907 178.739 175.900 -0.113 0.000 1.152 271 Y CA 2.694 60.611 58.100 -0.305 0.000 1.136 271 Y CB -0.503 37.629 38.460 -0.547 0.000 0.975 271 Y HN 0.097 nan 8.280 nan 0.000 0.498 272 T N 0.949 115.585 114.554 0.137 0.000 2.652 272 T HA -0.224 4.126 4.350 0.000 0.000 0.267 272 T C 1.681 176.343 174.700 -0.064 0.000 1.039 272 T CA 1.745 63.871 62.100 0.044 0.000 1.153 272 T CB -0.392 68.516 68.868 0.066 0.000 0.863 272 T HN 0.452 nan 8.240 nan 0.000 0.428 273 N N 0.849 119.530 118.700 -0.032 0.000 2.188 273 N HA -0.027 4.713 4.740 0.000 0.000 0.184 273 N C 1.818 177.276 175.510 -0.086 0.000 1.018 273 N CA 0.746 53.768 53.050 -0.045 0.000 0.858 273 N CB -0.314 38.156 38.487 -0.028 0.000 0.989 273 N HN 0.203 nan 8.380 nan 0.000 0.426 274 L N 1.148 122.317 121.223 -0.090 0.000 2.141 274 L HA -0.032 4.308 4.340 0.000 0.000 0.209 274 L C 2.083 178.731 176.870 -0.370 0.000 1.094 274 L CA 0.950 55.694 54.840 -0.160 0.000 0.763 274 L CB -0.547 41.494 42.059 -0.030 0.000 0.908 274 L HN 0.052 nan 8.230 nan 0.000 0.437 275 L N -0.271 120.655 121.223 -0.495 0.000 2.027 275 L HA -0.050 4.291 4.340 0.000 0.000 0.206 275 L C 2.507 179.111 176.870 -0.442 0.000 1.074 275 L CA 2.054 56.346 54.840 -0.913 0.000 0.745 275 L CB -1.112 40.315 42.059 -1.053 0.000 0.898 275 L HN 0.241 nan 8.230 nan 0.000 0.433 276 A N -0.768 121.892 122.820 -0.266 0.000 1.902 276 A HA -0.224 4.096 4.320 0.000 0.000 0.217 276 A C 1.998 179.518 177.584 -0.108 0.000 1.181 276 A CA 1.908 53.856 52.037 -0.148 0.000 0.623 276 A CB -0.840 18.108 19.000 -0.086 0.000 0.818 276 A HN 0.549 nan 8.150 nan 0.000 0.443 277 D N -1.183 119.162 120.400 -0.093 0.000 2.117 277 D HA -0.141 4.499 4.640 0.000 0.000 0.197 277 D C 1.643 177.938 176.300 -0.007 0.000 0.987 277 D CA 1.290 55.257 54.000 -0.055 0.000 0.829 277 D CB -0.389 40.410 40.800 -0.003 0.000 0.961 277 D HN 0.532 nan 8.370 nan 0.000 0.460 278 Y N 1.266 121.453 120.300 -0.189 0.000 2.352 278 Y HA -0.012 4.538 4.550 0.000 0.000 0.292 278 Y C 2.248 178.006 175.900 -0.236 0.000 1.136 278 Y CA 0.329 58.312 58.100 -0.197 0.000 1.227 278 Y CB -0.328 38.168 38.460 0.059 0.000 0.991 278 Y HN -0.021 nan 8.280 nan 0.000 0.545 279 K N -0.074 120.295 120.400 -0.052 0.000 2.097 279 K HA -0.178 4.142 4.320 0.000 0.000 0.205 279 K C 2.118 178.663 176.600 -0.091 0.000 1.050 279 K CA 1.288 57.530 56.287 -0.075 0.000 0.938 279 K CB -0.030 32.416 32.500 -0.090 0.000 0.718 279 K HN -0.008 nan 8.250 nan 0.000 0.442 280 K N 1.818 122.151 120.400 -0.111 0.000 2.057 280 K HA -0.076 4.245 4.320 0.000 0.000 0.207 280 K C 1.722 178.222 176.600 -0.167 0.000 1.049 280 K CA 1.248 57.474 56.287 -0.102 0.000 0.931 280 K CB -0.242 32.209 32.500 -0.082 0.000 0.714 280 K HN 0.060 nan 8.250 nan 0.000 0.440 281 I N 0.489 120.854 120.570 -0.342 0.000 2.286 281 I HA -0.254 3.916 4.170 0.000 0.000 0.248 281 I C 2.231 178.108 176.117 -0.399 0.000 1.115 281 I CA 1.117 62.074 61.300 -0.571 0.000 1.392 281 I CB -0.375 36.969 38.000 -1.093 0.000 1.065 281 I HN 0.286 nan 8.210 nan 0.000 0.418 282 A N 0.136 122.812 122.820 -0.240 0.000 1.902 282 A HA -0.186 4.134 4.320 0.000 0.000 0.217 282 A C 2.484 180.076 177.584 0.013 0.000 1.181 282 A CA 2.156 54.148 52.037 -0.074 0.000 0.623 282 A CB -0.651 18.357 19.000 0.013 0.000 0.818 282 A HN 0.395 nan 8.150 nan 0.000 0.443 283 S N -0.042 115.651 115.700 -0.012 0.000 2.368 283 S HA -0.139 4.331 4.470 0.000 0.000 0.224 283 S C 1.921 176.539 174.600 0.030 0.000 1.029 283 S CA 1.604 59.818 58.200 0.022 0.000 0.988 283 S CB -0.229 62.973 63.200 0.003 0.000 0.838 283 S HN 0.642 nan 8.310 nan 0.000 0.462 284 K N 0.807 121.207 120.400 -0.001 0.000 2.057 284 K HA -0.010 4.311 4.320 0.000 0.000 0.206 284 K C 2.093 178.741 176.600 0.080 0.000 1.050 284 K CA 0.929 57.238 56.287 0.037 0.000 0.935 284 K CB -0.386 32.145 32.500 0.052 0.000 0.715 284 K HN 0.149 nan 8.250 nan 0.000 0.439 285 L N 1.416 122.679 121.223 0.067 0.000 2.083 285 L HA -0.154 4.187 4.340 0.000 0.000 0.209 285 L C 1.875 178.856 176.870 0.186 0.000 1.083 285 L CA 1.744 56.657 54.840 0.122 0.000 0.752 285 L CB -0.483 41.544 42.059 -0.054 0.000 0.899 285 L HN 0.008 nan 8.230 nan 0.000 0.433 286 S N -0.530 115.321 115.700 0.252 0.000 2.440 286 S HA -0.179 4.291 4.470 0.000 0.000 0.238 286 S C 1.711 176.390 174.600 0.131 0.000 1.010 286 S CA 1.428 59.793 58.200 0.275 0.000 0.972 286 S CB -0.277 63.035 63.200 0.187 0.000 0.774 286 S HN 0.529 nan 8.310 nan 0.000 0.501 287 K N 0.805 121.250 120.400 0.075 0.000 2.367 287 K HA 0.180 4.500 4.320 0.000 0.000 0.194 287 K C -0.154 176.432 176.600 -0.024 0.000 1.027 287 K CA -0.031 56.270 56.287 0.023 0.000 1.075 287 K CB 0.364 32.872 32.500 0.013 0.000 0.845 287 K HN 0.103 nan 8.250 nan 0.000 0.529 288 V N 2.851 122.728 119.914 -0.062 0.000 2.493 288 V HA -0.056 4.064 4.120 0.000 0.000 0.292 288 V C 0.143 176.145 176.094 -0.153 0.000 1.016 288 V CA 0.215 62.385 62.300 -0.217 0.000 1.097 288 V CB 0.436 31.945 31.823 -0.523 0.000 0.947 288 V HN 0.199 nan 8.190 nan 0.000 0.479 289 Q N 4.712 124.430 119.800 -0.137 0.000 2.293 289 Q HA 0.509 4.850 4.340 0.000 0.000 0.261 289 Q C -0.077 175.878 176.000 -0.075 0.000 0.960 289 Q CA -0.472 55.288 55.803 -0.071 0.000 0.882 289 Q CB 1.827 30.541 28.738 -0.041 0.000 1.275 289 Q HN 0.672 nan 8.270 nan 0.000 0.445 290 V N 1.372 121.270 119.914 -0.026 0.000 4.045 290 V HA 0.312 4.432 4.120 0.000 0.000 0.265 290 V C 0.619 176.726 176.094 0.021 0.000 0.889 290 V CA 0.841 63.148 62.300 0.013 0.000 0.887 290 V CB -0.044 31.807 31.823 0.047 0.000 1.193 290 V HN 0.907 nan 8.190 nan 0.000 0.406 291 S N -1.314 114.411 115.700 0.043 0.000 2.364 291 S HA 0.197 4.667 4.470 0.000 0.000 0.274 291 S C -0.011 174.615 174.600 0.043 0.000 1.016 291 S CA 0.308 58.531 58.200 0.039 0.000 1.332 291 S CB -0.428 62.800 63.200 0.048 0.000 1.056 291 S HN 1.181 nan 8.310 nan 0.000 0.525 292 N N 0.488 119.222 118.700 0.057 0.000 2.846 292 N HA 0.188 4.928 4.740 0.000 0.000 0.248 292 N C -2.890 172.664 175.510 0.073 0.000 1.097 292 N CA -0.761 52.322 53.050 0.056 0.000 1.013 292 N CB 1.834 40.353 38.487 0.053 0.000 1.686 292 N HN -0.070 nan 8.380 nan 0.000 0.520 293 P HA -0.102 nan 4.420 nan 0.000 0.226 293 P C 1.512 178.865 177.300 0.087 0.000 1.146 293 P CA 0.299 63.445 63.100 0.076 0.000 0.773 293 P CB 0.396 32.131 31.700 0.058 0.000 0.772 294 L N -0.307 120.964 121.223 0.081 0.000 2.353 294 L HA -0.071 4.270 4.340 0.000 0.000 0.220 294 L C 2.132 179.072 176.870 0.118 0.000 1.133 294 L CA 1.390 56.278 54.840 0.081 0.000 0.798 294 L CB -0.805 41.295 42.059 0.068 0.000 0.922 294 L HN 0.155 nan 8.230 nan 0.000 0.445 295 L N -3.952 117.369 121.223 0.164 0.000 2.667 295 L HA 0.136 4.476 4.340 0.000 0.000 0.232 295 L C 1.406 178.463 176.870 0.311 0.000 1.138 295 L CA 0.153 55.150 54.840 0.261 0.000 0.921 295 L CB -0.307 41.929 42.059 0.295 0.000 1.180 295 L HN 0.098 nan 8.230 nan 0.000 0.487 296 N N 1.225 120.054 118.700 0.215 0.000 2.188 296 N HA -0.061 4.679 4.740 0.000 0.000 0.184 296 N C -1.040 174.587 175.510 0.196 0.000 1.018 296 N CA 0.947 54.127 53.050 0.216 0.000 0.858 296 N CB -0.442 38.134 38.487 0.148 0.000 0.989 296 N HN 0.349 nan 8.380 nan 0.000 0.426 297 P HA -0.127 nan 4.420 nan 0.000 0.223 297 P C 0.463 177.735 177.300 -0.047 0.000 1.144 297 P CA 0.898 64.006 63.100 0.013 0.000 0.783 297 P CB 0.005 31.671 31.700 -0.057 0.000 0.771 298 Y N 0.316 120.618 120.300 0.004 0.000 2.314 298 Y HA -0.089 4.461 4.550 0.000 0.000 0.293 298 Y C 2.034 177.904 175.900 -0.050 0.000 1.129 298 Y CA 1.282 59.291 58.100 -0.151 0.000 1.201 298 Y CB -0.369 37.970 38.460 -0.202 0.000 0.999 298 Y HN -0.097 nan 8.280 nan 0.000 0.541 299 K N -0.260 120.389 120.400 0.414 0.000 2.057 299 K HA -0.162 4.158 4.320 0.000 0.000 0.206 299 K C 1.470 178.220 176.600 0.251 0.000 1.050 299 K CA 1.559 58.123 56.287 0.463 0.000 0.935 299 K CB -0.155 32.603 32.500 0.430 0.000 0.715 299 K HN 0.241 nan 8.250 nan 0.000 0.439 300 D N 0.635 121.132 120.400 0.161 0.000 2.144 300 D HA -0.123 4.517 4.640 0.000 0.000 0.199 300 D C 1.941 178.252 176.300 0.017 0.000 0.984 300 D CA 0.763 54.827 54.000 0.107 0.000 0.834 300 D CB -0.298 40.544 40.800 0.069 0.000 0.955 300 D HN -0.082 nan 8.370 nan 0.000 0.465 301 V N 0.625 120.460 119.914 -0.132 0.000 2.332 301 V HA -0.242 3.878 4.120 0.000 0.000 0.248 301 V C 2.037 178.014 176.094 -0.196 0.000 1.055 301 V CA 1.380 63.513 62.300 -0.279 0.000 1.038 301 V CB -0.483 30.994 31.823 -0.576 0.000 0.651 301 V HN 0.077 nan 8.190 nan 0.000 0.450 302 F N 0.069 120.106 119.950 0.146 0.000 2.367 302 F HA 0.003 4.530 4.527 0.000 0.000 0.298 302 F C 2.382 178.302 175.800 0.199 0.000 1.094 302 F CA 1.097 59.242 58.000 0.241 0.000 1.409 302 F CB -0.605 38.643 39.000 0.413 0.000 1.064 302 F HN 0.209 nan 8.300 nan 0.000 0.528 303 E N 0.606 120.952 120.200 0.243 0.000 2.051 303 E HA -0.200 4.150 4.350 0.000 0.000 0.192 303 E C 2.361 179.079 176.600 0.196 0.000 0.991 303 E CA 1.166 57.675 56.400 0.182 0.000 0.799 303 E CB -0.110 29.721 29.700 0.219 0.000 0.748 303 E HN 0.286 nan 8.360 nan 0.000 0.449 304 A N 1.605 124.509 122.820 0.140 0.000 1.873 304 A HA -0.195 4.125 4.320 0.000 0.000 0.215 304 A C 2.134 179.771 177.584 0.089 0.000 1.186 304 A CA 1.694 53.794 52.037 0.104 0.000 0.616 304 A CB -0.498 18.534 19.000 0.054 0.000 0.823 304 A HN 0.222 nan 8.150 nan 0.000 0.442 305 K N -1.450 118.966 120.400 0.026 0.000 2.032 305 K HA -0.173 4.148 4.320 0.000 0.000 0.209 305 K C 1.160 177.651 176.600 -0.181 0.000 1.048 305 K CA 1.806 58.012 56.287 -0.135 0.000 0.927 305 K CB -0.297 31.976 32.500 -0.379 0.000 0.712 305 K HN 0.574 nan 8.250 nan 0.000 0.441 306 Y N -0.037 120.296 120.300 0.055 0.000 2.461 306 Y HA 0.229 4.779 4.550 0.000 0.000 0.277 306 Y C 0.902 176.915 175.900 0.188 0.000 1.182 306 Y CA 0.191 58.278 58.100 -0.021 0.000 1.276 306 Y CB 0.736 39.042 38.460 -0.257 0.000 1.087 306 Y HN 0.319 nan 8.280 nan 0.000 0.519 307 G N 1.480 110.452 108.800 0.288 0.000 2.314 307 G HA2 -0.280 3.680 3.960 0.000 0.000 0.292 307 G HA3 -0.280 3.680 3.960 0.000 0.000 0.292 307 G C -0.319 174.746 174.900 0.275 0.000 1.059 307 G CA 0.035 45.301 45.100 0.278 0.000 0.982 307 G HN 0.322 nan 8.290 nan 0.000 0.505 308 L N -0.532 120.846 121.223 0.259 0.000 2.352 308 L HA 0.716 5.057 4.340 0.000 0.000 0.269 308 L C -0.116 176.914 176.870 0.266 0.000 1.034 308 L CA -1.167 53.829 54.840 0.261 0.000 0.806 308 L CB 1.231 43.451 42.059 0.268 0.000 1.244 308 L HN -0.002 nan 8.230 nan 0.000 0.447 309 D N 0.615 121.165 120.400 0.251 0.000 2.457 309 D HA 0.327 4.967 4.640 0.000 0.000 0.240 309 D C -0.896 175.502 176.300 0.163 0.000 1.041 309 D CA -0.499 53.614 54.000 0.190 0.000 0.861 309 D CB 2.723 43.597 40.800 0.124 0.000 1.394 309 D HN 0.282 nan 8.370 nan 0.000 0.473 310 K N 1.700 122.128 120.400 0.047 0.000 2.235 310 K HA 0.239 4.559 4.320 0.000 0.000 0.266 310 K C -0.544 175.993 176.600 -0.105 0.000 0.980 310 K CA -0.664 55.508 56.287 -0.192 0.000 0.849 310 K CB 1.041 33.329 32.500 -0.354 0.000 1.098 310 K HN 0.405 nan 8.250 nan 0.000 0.445 311 D N 2.978 123.315 120.400 -0.106 0.000 2.447 311 D HA 0.111 4.752 4.640 0.000 0.000 0.265 311 D C 0.933 177.196 176.300 -0.062 0.000 1.250 311 D CA -0.328 53.639 54.000 -0.054 0.000 1.046 311 D CB 0.540 41.321 40.800 -0.031 0.000 1.095 311 D HN 0.401 nan 8.370 nan 0.000 0.555 312 A N -0.362 122.437 122.820 -0.035 0.000 2.019 312 A HA -0.110 4.210 4.320 0.000 0.000 0.219 312 A C 2.005 179.568 177.584 -0.035 0.000 1.164 312 A CA 1.445 53.464 52.037 -0.029 0.000 0.644 312 A CB -0.780 18.211 19.000 -0.015 0.000 0.805 312 A HN 0.444 nan 8.150 nan 0.000 0.449 313 S N -1.681 113.995 115.700 -0.040 0.000 2.593 313 S HA 0.356 4.826 4.470 0.000 0.000 0.217 313 S C 1.317 175.881 174.600 -0.059 0.000 0.966 313 S CA 0.746 58.923 58.200 -0.038 0.000 0.914 313 S CB 0.036 63.220 63.200 -0.026 0.000 0.776 313 S HN 1.598 nan 8.310 nan 0.000 0.523 314 G N 1.552 110.292 108.800 -0.100 0.000 2.132 314 G HA2 -0.187 3.773 3.960 0.000 0.000 0.228 314 G HA3 -0.187 3.773 3.960 0.000 0.000 0.228 314 G C -0.113 174.650 174.900 -0.228 0.000 1.000 314 G CA -0.393 44.609 45.100 -0.163 0.000 0.693 314 G HN 0.405 nan 8.290 nan 0.000 0.515 315 I N 0.609 121.073 120.570 -0.177 0.000 2.359 315 I HA 0.453 4.623 4.170 0.000 0.000 0.294 315 I C 0.357 176.388 176.117 -0.144 0.000 0.987 315 I CA -1.550 59.683 61.300 -0.111 0.000 1.225 315 I CB 0.764 38.749 38.000 -0.025 0.000 1.366 315 I HN 0.033 nan 8.210 nan 0.000 0.466 316 Y N 3.750 124.079 120.300 0.047 0.000 2.310 316 Y HA 0.423 4.973 4.550 0.000 0.000 0.326 316 Y C 0.884 176.808 175.900 0.041 0.000 1.151 316 Y CA -0.122 58.013 58.100 0.059 0.000 1.195 316 Y CB 1.444 39.951 38.460 0.078 0.000 1.210 316 Y HN 0.613 nan 8.280 nan 0.000 0.483 317 S N 0.074 115.901 115.700 0.212 0.000 2.588 317 S HA 0.658 5.129 4.470 0.000 0.000 0.275 317 S C -1.428 173.254 174.600 0.138 0.000 1.130 317 S CA -1.075 57.201 58.200 0.127 0.000 0.855 317 S CB 1.081 64.328 63.200 0.079 0.000 1.116 317 S HN 0.332 nan 8.310 nan 0.000 0.472 318 V N 3.176 123.148 119.914 0.096 0.000 2.508 318 V HA 0.269 4.389 4.120 0.000 0.000 0.281 318 V C 0.540 176.707 176.094 0.121 0.000 1.041 318 V CA -0.508 61.865 62.300 0.121 0.000 1.016 318 V CB 0.571 32.424 31.823 0.050 0.000 0.984 318 V HN 0.928 nan 8.190 nan 0.000 0.478 319 N N 5.600 124.402 118.700 0.170 0.000 2.415 319 N HA 0.109 4.849 4.740 0.000 0.000 0.246 319 N C 0.993 176.618 175.510 0.191 0.000 1.078 319 N CA -0.434 52.709 53.050 0.156 0.000 0.942 319 N CB 0.929 39.512 38.487 0.160 0.000 1.140 319 N HN 0.500 nan 8.380 nan 0.000 0.501 320 I N 2.833 123.494 120.570 0.151 0.000 2.248 320 I HA -0.288 3.882 4.170 0.000 0.000 0.248 320 I C 2.127 178.396 176.117 0.253 0.000 1.107 320 I CA 1.003 62.417 61.300 0.189 0.000 1.373 320 I CB -0.982 37.095 38.000 0.128 0.000 1.055 320 I HN 0.679 nan 8.210 nan 0.000 0.418 321 N N 1.296 120.107 118.700 0.184 0.000 2.142 321 N HA -0.184 4.557 4.740 0.000 0.000 0.186 321 N C 1.790 177.407 175.510 0.177 0.000 1.023 321 N CA 1.157 54.304 53.050 0.163 0.000 0.852 321 N CB 0.168 38.724 38.487 0.116 0.000 0.998 321 N HN 0.407 nan 8.380 nan 0.000 0.424 322 K N -0.259 120.256 120.400 0.192 0.000 2.097 322 K HA -0.121 4.199 4.320 0.000 0.000 0.205 322 K C 1.900 178.637 176.600 0.229 0.000 1.050 322 K CA 0.844 57.244 56.287 0.188 0.000 0.938 322 K CB -0.255 32.362 32.500 0.195 0.000 0.718 322 K HN 0.133 nan 8.250 nan 0.000 0.442 323 F N 2.829 122.874 119.950 0.157 0.000 2.134 323 F HA -0.215 4.312 4.527 0.000 0.000 0.299 323 F C 1.718 177.625 175.800 0.177 0.000 1.097 323 F CA 1.445 59.545 58.000 0.167 0.000 1.264 323 F CB -0.196 38.857 39.000 0.088 0.000 1.001 323 F HN 0.029 nan 8.300 nan 0.000 0.479 324 N N 0.758 119.587 118.700 0.214 0.000 2.104 324 N HA -0.184 4.556 4.740 0.000 0.000 0.190 324 N C 1.457 177.028 175.510 0.101 0.000 1.024 324 N CA 1.685 54.847 53.050 0.187 0.000 0.853 324 N CB -0.669 37.955 38.487 0.228 0.000 1.008 324 N HN 0.376 nan 8.380 nan 0.000 0.424 325 D N 0.781 121.226 120.400 0.076 0.000 2.117 325 D HA 0.001 4.641 4.640 0.000 0.000 0.198 325 D C 2.165 178.455 176.300 -0.017 0.000 0.982 325 D CA 0.388 54.410 54.000 0.037 0.000 0.828 325 D CB -0.196 40.631 40.800 0.046 0.000 0.967 325 D HN 0.273 nan 8.370 nan 0.000 0.464 326 I N 0.244 120.793 120.570 -0.034 0.000 2.226 326 I HA -0.258 3.912 4.170 0.000 0.000 0.245 326 I C 2.267 178.258 176.117 -0.210 0.000 1.100 326 I CA 0.709 61.949 61.300 -0.100 0.000 1.374 326 I CB -0.213 37.785 38.000 -0.002 0.000 1.057 326 I HN -0.101 nan 8.210 nan 0.000 0.413 327 F N 1.959 121.657 119.950 -0.420 0.000 2.069 327 F HA -0.284 4.243 4.527 0.001 0.000 0.298 327 F C 2.624 178.341 175.800 -0.137 0.000 1.113 327 F CA 1.975 59.752 58.000 -0.372 0.000 1.214 327 F CB -0.280 38.448 39.000 -0.453 0.000 0.978 327 F HN -0.143 nan 8.300 nan 0.000 0.474 328 K N 0.605 121.034 120.400 0.049 0.000 2.063 328 K HA -0.288 4.032 4.320 0.000 0.000 0.208 328 K C 2.340 178.839 176.600 -0.168 0.000 1.048 328 K CA 1.898 58.181 56.287 -0.007 0.000 0.928 328 K CB -0.330 32.189 32.500 0.032 0.000 0.713 328 K HN 0.290 nan 8.250 nan 0.000 0.442 329 K N 0.838 121.115 120.400 -0.204 0.000 2.032 329 K HA -0.132 4.189 4.320 0.000 0.000 0.209 329 K C 2.195 178.592 176.600 -0.338 0.000 1.048 329 K CA 1.320 57.442 56.287 -0.276 0.000 0.927 329 K CB -0.134 32.255 32.500 -0.185 0.000 0.712 329 K HN 0.165 nan 8.250 nan 0.000 0.441 330 L N -0.079 120.884 121.223 -0.433 0.000 2.081 330 L HA -0.216 4.124 4.340 0.000 0.000 0.212 330 L C 1.513 178.031 176.870 -0.587 0.000 1.080 330 L CA 1.414 55.906 54.840 -0.579 0.000 0.754 330 L CB -0.276 41.175 42.059 -1.013 0.000 0.893 330 L HN 0.301 nan 8.230 nan 0.000 0.433 331 Y N -1.687 118.445 120.300 -0.280 0.000 2.485 331 Y HA 0.041 4.591 4.550 0.000 0.000 0.260 331 Y C 2.405 178.203 175.900 -0.170 0.000 1.173 331 Y CA 0.236 58.223 58.100 -0.188 0.000 1.252 331 Y CB -0.196 38.073 38.460 -0.319 0.000 1.123 331 Y HN 0.146 nan 8.280 nan 0.000 0.524 332 S N -0.939 114.620 115.700 -0.234 0.000 2.522 332 S HA 0.021 4.491 4.470 0.000 0.000 0.227 332 S C 0.052 174.411 174.600 -0.402 0.000 0.986 332 S CA 0.039 58.029 58.200 -0.350 0.000 0.929 332 S CB -0.654 62.225 63.200 -0.534 0.000 0.769 332 S HN 0.102 nan 8.310 nan 0.000 0.529 333 F N 3.224 123.141 119.950 -0.055 0.000 2.391 333 F HA 0.577 5.105 4.527 0.000 0.000 0.359 333 F C 0.747 176.501 175.800 -0.077 0.000 1.122 333 F CA -0.533 57.421 58.000 -0.077 0.000 1.120 333 F CB 1.380 40.302 39.000 -0.130 0.000 1.142 333 F HN 0.118 nan 8.300 nan 0.000 0.483 334 T N -1.361 113.250 114.554 0.096 0.000 2.900 334 T HA 0.305 4.655 4.350 0.000 0.000 0.303 334 T C 0.561 175.251 174.700 -0.017 0.000 1.142 334 T CA -0.829 61.279 62.100 0.014 0.000 1.007 334 T CB 1.986 70.862 68.868 0.013 0.000 1.156 334 T HN 0.616 nan 8.240 nan 0.000 0.490 335 E N 0.293 120.458 120.200 -0.059 0.000 2.051 335 E HA -0.098 4.252 4.350 0.000 0.000 0.192 335 E C 1.395 177.891 176.600 -0.174 0.000 0.991 335 E CA 1.016 57.382 56.400 -0.055 0.000 0.799 335 E CB -0.169 29.609 29.700 0.131 0.000 0.748 335 E HN 0.644 nan 8.360 nan 0.000 0.449 336 F N 1.815 121.448 119.950 -0.528 0.000 2.065 336 F HA -0.267 4.260 4.527 0.000 0.000 0.298 336 F C 2.074 177.753 175.800 -0.201 0.000 1.112 336 F CA 2.434 60.159 58.000 -0.458 0.000 1.212 336 F CB -0.395 38.299 39.000 -0.511 0.000 0.975 336 F HN 0.115 nan 8.300 nan 0.000 0.476 337 D N -0.300 120.130 120.400 0.050 0.000 2.144 337 D HA -0.171 4.469 4.640 0.000 0.000 0.200 337 D C 2.231 178.529 176.300 -0.002 0.000 0.978 337 D CA 1.346 55.362 54.000 0.028 0.000 0.833 337 D CB -0.214 40.619 40.800 0.055 0.000 0.961 337 D HN 0.369 nan 8.370 nan 0.000 0.470 338 L N -0.055 121.185 121.223 0.029 0.000 2.141 338 L HA -0.051 4.289 4.340 0.000 0.000 0.209 338 L C 2.537 179.497 176.870 0.149 0.000 1.094 338 L CA 0.869 55.790 54.840 0.135 0.000 0.763 338 L CB -0.441 41.699 42.059 0.134 0.000 0.908 338 L HN 0.089 nan 8.230 nan 0.000 0.437 339 A N -0.227 122.566 122.820 -0.044 0.000 1.902 339 A HA -0.211 4.110 4.320 0.000 0.000 0.217 339 A C 2.374 179.909 177.584 -0.082 0.000 1.181 339 A CA 2.385 54.353 52.037 -0.115 0.000 0.623 339 A CB -0.908 17.913 19.000 -0.297 0.000 0.818 339 A HN 0.363 nan 8.150 nan 0.000 0.443 340 T N 0.197 114.674 114.554 -0.129 0.000 2.708 340 T HA -0.140 4.210 4.350 0.000 0.000 0.266 340 T C 1.796 176.495 174.700 -0.002 0.000 1.037 340 T CA 1.820 63.878 62.100 -0.071 0.000 1.146 340 T CB -0.239 68.575 68.868 -0.089 0.000 0.865 340 T HN 0.573 nan 8.240 nan 0.000 0.435 341 K N -0.110 120.291 120.400 0.002 0.000 2.439 341 K HA 0.080 4.400 4.320 0.000 0.000 0.197 341 K C 1.152 177.657 176.600 -0.158 0.000 1.041 341 K CA 0.732 56.979 56.287 -0.067 0.000 0.970 341 K CB -0.055 32.395 32.500 -0.084 0.000 0.773 341 K HN 0.321 nan 8.250 nan 0.000 0.479 342 F N 0.836 120.758 119.950 -0.048 0.000 2.695 342 F HA 0.079 4.606 4.527 0.000 0.000 0.303 342 F C -0.191 175.598 175.800 -0.019 0.000 1.091 342 F CA -0.193 57.780 58.000 -0.044 0.000 1.300 342 F CB 0.317 39.278 39.000 -0.065 0.000 1.071 342 F HN -0.100 nan 8.300 nan 0.000 0.578 343 Q N 0.102 119.990 119.800 0.147 0.000 2.460 343 Q HA -0.148 4.192 4.340 0.000 0.000 0.311 343 Q C -1.239 174.873 176.000 0.186 0.000 1.396 343 Q CA 0.245 56.195 55.803 0.244 0.000 0.838 343 Q CB -1.699 27.164 28.738 0.208 0.000 1.140 343 Q HN 0.105 nan 8.270 nan 0.000 0.415 344 V N 0.435 120.272 119.914 -0.128 0.000 2.540 344 V HA 0.402 4.522 4.120 0.000 0.000 0.302 344 V C 0.170 175.732 176.094 -0.888 0.000 1.035 344 V CA -1.030 61.054 62.300 -0.360 0.000 0.873 344 V CB 2.002 33.741 31.823 -0.140 0.000 0.992 344 V HN 0.202 nan 8.190 nan 0.000 0.428 345 K N 2.991 122.676 120.400 -1.192 0.000 2.448 345 K HA 0.296 4.616 4.320 0.000 0.000 0.278 345 K C -0.509 175.857 176.600 -0.390 0.000 1.009 345 K CA 0.455 56.076 56.287 -1.110 0.000 0.995 345 K CB 0.409 32.350 32.500 -0.932 0.000 0.917 345 K HN 0.839 nan 8.250 nan 0.000 0.481 346 C N 4.024 123.121 119.300 -0.338 0.000 3.108 346 C HA 0.628 5.088 4.460 0.000 0.000 0.321 346 C C -0.666 174.145 174.990 -0.299 0.000 1.357 346 C CA -0.945 57.888 59.018 -0.308 0.000 1.562 346 C CB 1.127 28.661 27.740 -0.342 0.000 2.003 346 C HN 1.018 nan 8.230 nan 0.000 0.460 347 R N 1.075 121.387 120.500 -0.312 0.000 2.577 347 R HA 0.297 4.637 4.340 0.000 0.000 0.269 347 R C 0.702 177.261 176.300 0.431 0.000 1.084 347 R CA -0.082 55.957 56.100 -0.101 0.000 1.163 347 R CB 0.527 30.709 30.300 -0.195 0.000 1.100 347 R HN 0.846 nan 8.270 nan 0.000 0.547 348 Q N -0.589 119.456 119.800 0.408 0.000 2.376 348 Q HA 0.070 4.410 4.340 0.000 0.000 0.206 348 Q C 0.375 176.703 176.000 0.546 0.000 0.921 348 Q CA 0.636 56.754 55.803 0.525 0.000 0.911 348 Q CB 0.720 29.657 28.738 0.331 0.000 1.032 348 Q HN 0.478 nan 8.270 nan 0.000 0.510 349 T N -1.717 113.056 114.554 0.365 0.000 2.883 349 T HA 0.257 4.607 4.350 0.000 0.000 0.301 349 T C -0.963 173.409 174.700 -0.546 0.000 1.158 349 T CA -0.805 61.373 62.100 0.129 0.000 1.007 349 T CB 1.022 69.962 68.868 0.119 0.000 1.186 349 T HN 0.226 nan 8.240 nan 0.000 0.499 350 Y N 3.913 123.704 120.300 -0.848 0.000 2.243 350 Y HA 0.368 4.919 4.550 0.000 0.000 0.293 350 Y C 0.927 176.624 175.900 -0.339 0.000 1.124 350 Y CA 0.693 58.254 58.100 -0.898 0.000 1.159 350 Y CB 0.098 38.206 38.460 -0.588 0.000 1.008 350 Y HN 0.485 nan 8.280 nan 0.000 0.527 351 I N 1.838 122.273 120.570 -0.225 0.000 2.815 351 I HA 0.277 4.447 4.170 0.000 0.000 0.291 351 I C 0.804 176.753 176.117 -0.280 0.000 1.209 351 I CA 1.325 62.482 61.300 -0.238 0.000 1.431 351 I CB -0.438 37.574 38.000 0.020 0.000 1.351 351 I HN 0.514 nan 8.210 nan 0.000 0.585 352 G N 5.973 114.551 108.800 -0.370 0.000 2.402 352 G HA2 0.011 3.971 3.960 0.000 0.000 0.666 352 G HA3 0.011 3.971 3.960 0.000 0.000 0.666 352 G C -1.138 173.272 174.900 -0.816 0.000 1.402 352 G CA -0.887 43.901 45.100 -0.521 0.000 0.920 352 G HN 0.448 nan 8.290 nan 0.000 0.651 353 Q N -0.363 118.983 119.800 -0.758 0.000 2.214 353 Q HA 0.746 5.086 4.340 0.000 0.000 0.251 353 Q C -0.917 174.537 176.000 -0.910 0.000 0.936 353 Q CA -0.216 55.213 55.803 -0.625 0.000 0.894 353 Q CB 1.743 30.304 28.738 -0.295 0.000 1.252 353 Q HN 0.583 nan 8.270 nan 0.000 0.448 354 Y N -0.563 119.636 120.300 -0.168 0.000 2.581 354 Y HA 0.350 4.900 4.550 0.000 0.000 0.345 354 Y C -0.112 175.686 175.900 -0.170 0.000 1.036 354 Y CA -1.246 56.757 58.100 -0.162 0.000 1.042 354 Y CB 1.386 39.685 38.460 -0.268 0.000 1.289 354 Y HN 0.334 nan 8.280 nan 0.000 0.471 355 K N 0.975 121.375 120.400 -0.001 0.000 2.234 355 K HA 0.375 4.695 4.320 0.000 0.000 0.282 355 K C -1.966 174.363 176.600 -0.452 0.000 1.039 355 K CA -0.278 55.884 56.287 -0.208 0.000 0.928 355 K CB 0.159 32.519 32.500 -0.233 0.000 1.039 355 K HN 0.530 nan 8.250 nan 0.000 0.470 356 Y N 3.863 123.766 120.300 -0.662 0.000 2.323 356 Y HA 0.436 4.986 4.550 0.000 0.000 0.331 356 Y C -0.458 174.886 175.900 -0.927 0.000 1.092 356 Y CA -0.150 57.468 58.100 -0.803 0.000 1.150 356 Y CB 0.883 38.439 38.460 -1.508 0.000 1.200 356 Y HN 0.427 nan 8.280 nan 0.000 0.472 357 F N 1.188 121.079 119.950 -0.098 0.000 2.593 357 F HA 0.455 4.982 4.527 0.000 0.000 0.320 357 F C -0.207 175.615 175.800 0.037 0.000 1.060 357 F CA -1.469 56.510 58.000 -0.035 0.000 0.940 357 F CB 1.755 40.702 39.000 -0.088 0.000 1.268 357 F HN 0.188 nan 8.300 nan 0.000 0.475 358 K N 2.349 122.862 120.400 0.188 0.000 2.234 358 K HA 0.571 4.892 4.320 0.000 0.000 0.282 358 K C -1.063 175.458 176.600 -0.132 0.000 1.039 358 K CA -0.332 55.848 56.287 -0.177 0.000 0.928 358 K CB 0.624 32.993 32.500 -0.219 0.000 1.039 358 K HN 0.602 nan 8.250 nan 0.000 0.470 359 L N 2.261 123.360 121.223 -0.206 0.000 2.421 359 L HA 0.232 4.573 4.340 0.000 0.000 0.263 359 L C 0.434 177.235 176.870 -0.114 0.000 1.122 359 L CA -0.675 54.091 54.840 -0.123 0.000 0.804 359 L CB 1.581 43.589 42.059 -0.084 0.000 1.150 359 L HN 0.654 nan 8.230 nan 0.000 0.457 360 S N 0.773 116.435 115.700 -0.064 0.000 2.576 360 S HA -0.005 4.466 4.470 0.000 0.000 0.276 360 S C 0.251 174.839 174.600 -0.020 0.000 1.339 360 S CA -0.479 57.699 58.200 -0.038 0.000 1.039 360 S CB 0.346 63.536 63.200 -0.015 0.000 0.902 360 S HN 0.627 nan 8.310 nan 0.000 0.516 361 N N 1.884 120.574 118.700 -0.017 0.000 1.960 361 N HA -0.136 4.605 4.740 0.000 0.000 0.295 361 N C 0.652 176.165 175.510 0.006 0.000 1.364 361 N CA 0.360 53.405 53.050 -0.008 0.000 0.887 361 N CB -0.375 38.117 38.487 0.009 0.000 1.226 361 N HN 0.593 nan 8.380 nan 0.000 0.492 362 L N 3.104 124.302 121.223 -0.041 0.000 2.265 362 L HA -0.140 4.201 4.340 0.000 0.000 0.215 362 L C 1.668 178.558 176.870 0.033 0.000 1.117 362 L CA 0.707 55.499 54.840 -0.080 0.000 0.782 362 L CB -0.149 41.768 42.059 -0.237 0.000 0.914 362 L HN 0.632 nan 8.230 nan 0.000 0.441 363 L N -0.554 120.686 121.223 0.028 0.000 2.610 363 L HA -0.014 4.326 4.340 0.000 0.000 0.232 363 L C 0.843 177.745 176.870 0.053 0.000 1.149 363 L CA -0.028 54.839 54.840 0.045 0.000 0.872 363 L CB -0.531 41.544 42.059 0.027 0.000 0.992 363 L HN 0.244 nan 8.230 nan 0.000 0.447 364 N N 0.920 119.659 118.700 0.064 0.000 2.437 364 N HA -0.010 4.730 4.740 0.000 0.000 0.243 364 N C 0.332 175.889 175.510 0.078 0.000 1.041 364 N CA -0.049 53.037 53.050 0.061 0.000 0.940 364 N CB 0.963 39.484 38.487 0.057 0.000 1.133 364 N HN 0.034 nan 8.380 nan 0.000 0.506 365 D N 1.538 121.969 120.400 0.052 0.000 2.351 365 D HA -0.065 4.575 4.640 0.000 0.000 0.216 365 D C 0.762 177.082 176.300 0.034 0.000 0.968 365 D CA 0.866 54.887 54.000 0.035 0.000 0.899 365 D CB 0.397 41.205 40.800 0.013 0.000 0.907 365 D HN 0.431 nan 8.370 nan 0.000 0.514 366 S N -0.356 115.371 115.700 0.046 0.000 2.496 366 S HA 0.113 4.583 4.470 0.000 0.000 0.224 366 S C 1.941 176.585 174.600 0.073 0.000 0.996 366 S CA 0.092 58.318 58.200 0.044 0.000 0.927 366 S CB 0.533 63.754 63.200 0.033 0.000 0.774 366 S HN 0.295 nan 8.310 nan 0.000 0.524 367 I N -1.754 118.884 120.570 0.114 0.000 3.718 367 I HA 0.256 4.426 4.170 0.000 0.000 0.297 367 I C -0.216 176.092 176.117 0.319 0.000 1.220 367 I CA 0.308 61.725 61.300 0.195 0.000 1.381 367 I CB 0.478 38.591 38.000 0.188 0.000 1.238 367 I HN 0.145 nan 8.210 nan 0.000 0.448 368 Y N 3.306 123.629 120.300 0.038 0.000 2.401 368 Y HA 0.384 4.934 4.550 0.000 0.000 0.330 368 Y C -1.045 174.804 175.900 -0.085 0.000 1.071 368 Y CA -1.364 56.672 58.100 -0.107 0.000 1.049 368 Y CB 1.044 39.361 38.460 -0.239 0.000 1.239 368 Y HN 0.069 nan 8.280 nan 0.000 0.437 369 N N 4.870 123.277 118.700 -0.488 0.000 2.469 369 N HA 0.344 5.084 4.740 0.000 0.000 0.286 369 N C 0.072 175.323 175.510 -0.432 0.000 1.275 369 N CA -0.618 52.246 53.050 -0.310 0.000 0.790 369 N CB 1.409 39.796 38.487 -0.167 0.000 1.446 369 N HN 0.690 nan 8.380 nan 0.000 0.501 370 I N 0.487 120.935 120.570 -0.204 0.000 2.193 370 I HA -0.243 3.928 4.170 0.000 0.000 0.240 370 I C 2.406 178.455 176.117 -0.113 0.000 1.084 370 I CA 1.672 62.891 61.300 -0.135 0.000 1.365 370 I CB -0.323 37.647 38.000 -0.049 0.000 1.064 370 I HN 0.731 nan 8.210 nan 0.000 0.410 371 S N 0.147 115.791 115.700 -0.094 0.000 2.402 371 S HA -0.122 4.348 4.470 0.000 0.000 0.229 371 S C 1.613 176.174 174.600 -0.066 0.000 1.021 371 S CA 1.118 59.280 58.200 -0.064 0.000 0.974 371 S CB -0.258 62.909 63.200 -0.054 0.000 0.800 371 S HN 0.531 nan 8.310 nan 0.000 0.484 372 E N 0.294 120.428 120.200 -0.110 0.000 2.541 372 E HA 0.380 4.730 4.350 0.000 0.000 0.219 372 E C 1.256 177.764 176.600 -0.153 0.000 0.922 372 E CA 0.093 56.444 56.400 -0.082 0.000 1.095 372 E CB 0.881 30.552 29.700 -0.049 0.000 1.112 372 E HN 0.546 nan 8.360 nan 0.000 0.516 373 G N 1.444 110.003 108.800 -0.400 0.000 2.536 373 G HA2 -0.389 3.571 3.960 0.000 0.000 0.280 373 G HA3 -0.389 3.571 3.960 0.000 0.000 0.280 373 G C 0.443 175.041 174.900 -0.503 0.000 1.152 373 G CA 0.601 45.224 45.100 -0.794 0.000 0.970 373 G HN 0.200 nan 8.290 nan 0.000 0.549 374 Y N 1.675 121.948 120.300 -0.045 0.000 2.314 374 Y HA 0.156 4.707 4.550 0.000 0.000 0.294 374 Y C 2.246 178.173 175.900 0.045 0.000 1.119 374 Y CA 1.238 59.382 58.100 0.074 0.000 1.179 374 Y CB -0.411 38.136 38.460 0.144 0.000 1.025 374 Y HN 0.434 nan 8.280 nan 0.000 0.541 375 N N 1.485 120.315 118.700 0.217 0.000 2.950 375 N HA 0.109 4.849 4.740 0.000 0.000 0.313 375 N C -0.892 174.669 175.510 0.084 0.000 1.213 375 N CA -0.072 53.077 53.050 0.165 0.000 1.184 375 N CB -0.476 38.139 38.487 0.212 0.000 1.454 375 N HN 0.199 nan 8.380 nan 0.000 0.532 376 I N 1.330 121.941 120.570 0.067 0.000 2.416 376 I HA 0.027 4.197 4.170 0.000 0.000 0.288 376 I C 0.862 176.993 176.117 0.022 0.000 1.051 376 I CA -0.496 60.821 61.300 0.027 0.000 1.375 376 I CB 0.356 38.370 38.000 0.023 0.000 1.407 376 I HN 0.446 nan 8.210 nan 0.000 0.516 377 N N 4.186 122.890 118.700 0.008 0.000 1.188 377 N HA -0.364 4.376 4.740 0.000 0.000 0.128 377 N C 0.899 176.411 175.510 0.003 0.000 0.759 377 N CA 1.811 54.862 53.050 0.002 0.000 0.905 377 N CB -0.806 37.681 38.487 0.000 0.000 1.156 377 N HN 0.756 nan 8.380 nan 0.000 0.553 378 N N 1.395 120.095 118.700 0.000 0.000 2.635 378 N HA 0.028 4.768 4.740 0.000 0.000 0.191 378 N C 1.472 176.984 175.510 0.003 0.000 1.155 378 N CA 0.475 53.522 53.050 -0.004 0.000 0.927 378 N CB -0.275 38.208 38.487 -0.006 0.000 0.976 378 N HN 0.408 nan 8.380 nan 0.000 0.448 379 L N -0.289 120.946 121.223 0.021 0.000 2.554 379 L HA -0.026 4.314 4.340 0.000 0.000 0.226 379 L C 1.713 178.617 176.870 0.058 0.000 1.137 379 L CA 0.406 55.272 54.840 0.044 0.000 0.863 379 L CB -0.162 41.937 42.059 0.067 0.000 0.985 379 L HN 0.201 nan 8.230 nan 0.000 0.451 380 K N -0.386 120.031 120.400 0.029 0.000 2.362 380 K HA -0.015 4.305 4.320 0.000 0.000 0.200 380 K C 0.592 177.128 176.600 -0.106 0.000 1.046 380 K CA 0.366 56.659 56.287 0.010 0.000 0.952 380 K CB -1.090 31.408 32.500 -0.002 0.000 0.753 380 K HN -0.037 nan 8.250 nan 0.000 0.466 381 V N 3.389 123.254 119.914 -0.080 0.000 2.452 381 V HA -0.070 4.051 4.120 0.000 0.000 0.286 381 V C -0.169 175.843 176.094 -0.138 0.000 0.995 381 V CA 0.493 62.723 62.300 -0.117 0.000 1.116 381 V CB -1.284 30.505 31.823 -0.057 0.000 0.954 381 V HN 0.619 nan 8.190 nan 0.000 0.473 382 N N 4.016 122.541 118.700 -0.293 0.000 2.693 382 N HA -0.255 4.486 4.740 0.000 0.000 0.249 382 N C -0.165 175.289 175.510 -0.093 0.000 1.119 382 N CA 1.052 53.948 53.050 -0.257 0.000 0.717 382 N CB -1.343 37.135 38.487 -0.015 0.000 1.071 382 N HN 0.719 nan 8.380 nan 0.000 0.555 383 F N -2.479 117.506 119.950 0.059 0.000 2.983 383 F HA -0.281 4.247 4.527 0.000 0.000 0.288 383 F C 1.604 177.541 175.800 0.228 0.000 0.980 383 F CA 0.848 58.894 58.000 0.078 0.000 0.965 383 F CB -1.846 37.104 39.000 -0.084 0.000 0.967 383 F HN 0.315 nan 8.300 nan 0.000 0.800 384 R N 1.018 121.667 120.500 0.248 0.000 2.096 384 R HA -0.078 4.262 4.340 0.000 0.000 0.235 384 R C 2.366 178.753 176.300 0.145 0.000 1.127 384 R CA 1.554 57.758 56.100 0.173 0.000 0.968 384 R CB -0.556 29.788 30.300 0.073 0.000 0.861 384 R HN 0.593 nan 8.270 nan 0.000 0.440 385 G N -0.041 108.859 108.800 0.167 0.000 2.448 385 G HA2 -0.254 3.707 3.960 0.000 0.000 0.219 385 G HA3 -0.254 3.707 3.960 0.000 0.000 0.219 385 G C 1.143 176.101 174.900 0.097 0.000 1.127 385 G CA 0.326 45.510 45.100 0.141 0.000 0.766 385 G HN 0.410 nan 8.290 nan 0.000 0.552 386 Q N -0.404 119.519 119.800 0.205 0.000 2.408 386 Q HA 0.078 4.418 4.340 0.000 0.000 0.205 386 Q C 0.599 176.663 176.000 0.107 0.000 0.919 386 Q CA -0.462 55.438 55.803 0.162 0.000 0.932 386 Q CB 0.207 29.124 28.738 0.298 0.000 1.058 386 Q HN 0.268 nan 8.270 nan 0.000 0.517 387 N N 0.723 119.443 118.700 0.033 0.000 2.416 387 N HA 0.022 4.762 4.740 0.000 0.000 0.271 387 N C 0.285 175.580 175.510 -0.359 0.000 1.245 387 N CA 0.089 52.885 53.050 -0.424 0.000 0.940 387 N CB 1.209 39.488 38.487 -0.348 0.000 1.175 387 N HN 0.182 nan 8.380 nan 0.000 0.483 388 A N 4.366 126.929 122.820 -0.428 0.000 1.969 388 A HA -0.109 4.211 4.320 0.000 0.000 0.218 388 A C 1.601 178.992 177.584 -0.321 0.000 1.169 388 A CA 1.154 52.964 52.037 -0.379 0.000 0.635 388 A CB -0.224 18.524 19.000 -0.420 0.000 0.810 388 A HN 0.852 nan 8.150 nan 0.000 0.445 389 N N -0.908 117.602 118.700 -0.318 0.000 2.398 389 N HA 0.217 4.957 4.740 0.000 0.000 0.188 389 N C 0.664 176.057 175.510 -0.195 0.000 1.122 389 N CA 0.240 53.146 53.050 -0.239 0.000 0.866 389 N CB 0.201 38.554 38.487 -0.224 0.000 0.970 389 N HN 0.392 nan 8.380 nan 0.000 0.462 390 L N -1.059 120.041 121.223 -0.204 0.000 3.039 390 L HA 0.236 4.576 4.340 0.000 0.000 0.269 390 L C 0.050 176.848 176.870 -0.119 0.000 1.169 390 L CA 0.061 54.816 54.840 -0.143 0.000 0.986 390 L CB 0.546 42.527 42.059 -0.130 0.000 1.377 390 L HN -0.037 nan 8.230 nan 0.000 0.575 391 N N -0.125 118.486 118.700 -0.148 0.000 2.673 391 N HA 0.217 4.957 4.740 0.000 0.000 0.265 391 N C -2.183 173.225 175.510 -0.168 0.000 1.709 391 N CA -1.173 51.801 53.050 -0.127 0.000 0.792 391 N CB 0.865 39.290 38.487 -0.103 0.000 1.286 391 N HN -0.231 nan 8.380 nan 0.000 0.506 392 P HA -0.150 nan 4.420 nan 0.000 0.222 392 P C 1.188 178.393 177.300 -0.159 0.000 1.142 392 P CA 0.806 63.800 63.100 -0.177 0.000 0.788 392 P CB 0.270 31.886 31.700 -0.141 0.000 0.767 393 R N 0.115 120.543 120.500 -0.119 0.000 2.133 393 R HA -0.157 4.183 4.340 0.000 0.000 0.247 393 R C 2.249 178.490 176.300 -0.098 0.000 1.151 393 R CA 1.539 57.591 56.100 -0.081 0.000 0.971 393 R CB -1.698 28.580 30.300 -0.038 0.000 0.866 393 R HN 0.412 nan 8.270 nan 0.000 0.447 394 I N -1.085 119.379 120.570 -0.177 0.000 2.614 394 I HA -0.045 4.125 4.170 0.000 0.000 0.258 394 I C 0.378 176.366 176.117 -0.215 0.000 1.189 394 I CA 0.757 61.913 61.300 -0.241 0.000 1.462 394 I CB -0.169 37.458 38.000 -0.620 0.000 1.092 394 I HN -0.185 nan 8.210 nan 0.000 0.442 395 I N 1.382 121.811 120.570 -0.236 0.000 2.676 395 I HA 0.274 4.444 4.170 0.000 0.000 0.309 395 I C 0.681 176.711 176.117 -0.145 0.000 0.990 395 I CA -0.514 60.648 61.300 -0.230 0.000 1.168 395 I CB 1.486 39.253 38.000 -0.388 0.000 1.343 395 I HN 0.052 nan 8.210 nan 0.000 0.482 396 T N 1.208 115.703 114.554 -0.098 0.000 2.889 396 T HA 0.623 4.973 4.350 0.000 0.000 0.291 396 T C -2.224 172.449 174.700 -0.046 0.000 0.995 396 T CA -1.355 60.710 62.100 -0.059 0.000 1.092 396 T CB 0.634 69.478 68.868 -0.040 0.000 0.954 396 T HN 0.319 nan 8.240 nan 0.000 0.506 397 P HA 0.535 nan 4.420 nan 0.000 0.274 397 P C -0.937 176.362 177.300 -0.002 0.000 1.256 397 P CA -0.798 62.286 63.100 -0.027 0.000 0.795 397 P CB 0.362 32.046 31.700 -0.026 0.000 1.038 398 I N -0.425 120.147 120.570 0.003 0.000 2.608 398 I HA 0.273 4.444 4.170 0.000 0.000 0.295 398 I C 0.944 177.068 176.117 0.011 0.000 1.049 398 I CA -0.428 60.883 61.300 0.017 0.000 1.063 398 I CB 1.644 39.662 38.000 0.029 0.000 1.248 398 I HN 0.461 nan 8.210 nan 0.000 0.424 399 T N 2.616 117.179 114.554 0.016 0.000 3.160 399 T HA 0.278 4.629 4.350 0.000 0.000 0.257 399 T C 1.331 176.038 174.700 0.012 0.000 1.147 399 T CA 0.550 62.657 62.100 0.013 0.000 1.064 399 T CB -0.671 68.207 68.868 0.017 0.000 0.949 399 T HN 1.565 nan 8.240 nan 0.000 0.526 400 G N 2.112 110.920 108.800 0.013 0.000 2.708 400 G HA2 -0.398 3.562 3.960 0.000 0.000 0.229 400 G HA3 -0.398 3.562 3.960 0.000 0.000 0.229 400 G C 1.305 176.213 174.900 0.014 0.000 1.236 400 G CA 0.430 45.537 45.100 0.011 0.000 0.749 400 G HN 0.530 nan 8.290 nan 0.000 0.515 401 R N 0.629 121.138 120.500 0.016 0.000 2.073 401 R HA 0.087 4.427 4.340 0.000 0.000 0.229 401 R C 2.961 179.274 176.300 0.022 0.000 1.120 401 R CA 1.414 57.525 56.100 0.018 0.000 0.967 401 R CB -0.574 29.737 30.300 0.018 0.000 0.862 401 R HN 0.474 nan 8.270 nan 0.000 0.436 402 G N 1.175 109.991 108.800 0.025 0.000 2.484 402 G HA2 -0.174 3.787 3.960 0.000 0.000 0.218 402 G HA3 -0.174 3.787 3.960 0.000 0.000 0.218 402 G C 1.349 176.268 174.900 0.031 0.000 1.130 402 G CA -0.043 45.076 45.100 0.032 0.000 0.784 402 G HN 0.082 nan 8.290 nan 0.000 0.543 403 L N 0.798 122.037 121.223 0.027 0.000 2.044 403 L HA 0.026 4.367 4.340 0.000 0.000 0.205 403 L C 2.947 179.831 176.870 0.024 0.000 1.075 403 L CA 1.207 56.063 54.840 0.027 0.000 0.747 403 L CB -0.684 41.388 42.059 0.022 0.000 0.903 403 L HN 0.147 nan 8.230 nan 0.000 0.435 404 V N 0.534 120.461 119.914 0.020 0.000 2.287 404 V HA -0.321 3.799 4.120 0.000 0.000 0.248 404 V C 2.617 178.723 176.094 0.020 0.000 1.053 404 V CA 2.107 64.418 62.300 0.018 0.000 1.027 404 V CB -0.660 31.172 31.823 0.015 0.000 0.646 404 V HN 0.469 nan 8.190 nan 0.000 0.447 405 K N -0.213 120.201 120.400 0.023 0.000 2.147 405 K HA -0.200 4.120 4.320 0.000 0.000 0.205 405 K C 2.212 178.828 176.600 0.028 0.000 1.049 405 K CA 1.244 57.546 56.287 0.025 0.000 0.936 405 K CB -0.057 32.461 32.500 0.029 0.000 0.722 405 K HN 0.237 nan 8.250 nan 0.000 0.446 406 K N 0.604 121.022 120.400 0.030 0.000 2.228 406 K HA -0.005 4.316 4.320 0.000 0.000 0.202 406 K C 1.803 178.419 176.600 0.027 0.000 1.051 406 K CA 0.764 57.071 56.287 0.032 0.000 0.960 406 K CB 0.052 32.574 32.500 0.036 0.000 0.743 406 K HN 0.294 nan 8.250 nan 0.000 0.458 407 I N 1.458 122.042 120.570 0.023 0.000 3.001 407 I HA -0.140 4.030 4.170 0.000 0.000 0.268 407 I C 0.753 176.880 176.117 0.017 0.000 1.267 407 I CA 0.377 61.688 61.300 0.019 0.000 1.472 407 I CB -0.020 37.990 38.000 0.017 0.000 1.089 407 I HN -0.068 nan 8.210 nan 0.000 0.468 408 I N 2.547 123.128 120.570 0.019 0.000 3.425 408 I HA 0.125 4.295 4.170 0.000 0.000 0.298 408 I C 0.712 176.839 176.117 0.017 0.000 1.278 408 I CA 0.254 61.563 61.300 0.016 0.000 1.475 408 I CB -2.317 35.693 38.000 0.017 0.000 1.283 408 I HN 0.353 nan 8.210 nan 0.000 0.540 409 R N 0.000 120.510 120.500 0.017 0.000 2.786 409 R HA 0.000 4.340 4.340 0.000 0.000 0.208 409 R CA 0.000 56.110 56.100 0.017 0.000 0.921 409 R CB 0.000 30.308 30.300 0.014 0.000 0.687 409 R HN 0.000 nan 8.270 nan 0.000 0.535