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 1i43_1_J DATA FIRST_RESID 50 DATA SEQUENCE YASFLNSDGS VAIHAGERLG RGIVTDAITT PVVNTSAYFF NKTSELIDFK DATA SEQUENCE EKRRASFEYG RYGNPTTVVL EEKISALEGA ESTLLMASGM CASTVMLLAL DATA SEQUENCE VPAGGHIVTT TDCYRKTRIF IETILPKMGI TATVIDPADV GALELALNQK DATA SEQUENCE KVNLFFTESP TNPFLRCVDI ELVSKLCHEK GALVCIDGTF ATPLNQKALA DATA SEQUENCE LGADLVLHSA TKFLGGHNDV LAGCISGPLK LVSEIRNLHH ILGGALNPNA DATA SEQUENCE AYLIIRGMKT LHLRVQQQNS TALRMAEILE AHPKVRHVYY PGLQSHPEHH DATA SEQUENCE IAKKQMTGFG GAVSFEVDGD LLTTAKFVDA LKIPYIAPSF GGCESIVDQP DATA SEQUENCE AIMSYWDLSQ SDRAKYGIMD NLVRFSFGVE DFDDLKADIL QALDSI 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 50 Y HA 0.000 nan 4.550 nan 0.000 0.201 50 Y C 0.000 175.797 175.900 -0.172 0.000 1.272 50 Y CA 0.000 58.037 58.100 -0.105 0.000 1.940 50 Y CB 0.000 38.403 38.460 -0.094 0.000 1.050 51 A N 0.816 123.368 122.820 -0.446 0.000 2.337 51 A HA 0.591 4.911 4.320 0.000 0.000 0.331 51 A C 0.946 178.185 177.584 -0.574 0.000 1.137 51 A CA 0.122 51.680 52.037 -0.798 0.000 0.807 51 A CB 1.018 19.233 19.000 -1.309 0.000 1.250 51 A HN 0.743 nan 8.150 nan 0.000 0.468 52 S N 0.499 115.876 115.700 -0.539 0.000 2.406 52 S HA -0.074 4.396 4.470 0.000 0.000 0.224 52 S C 1.301 175.787 174.600 -0.191 0.000 1.030 52 S CA 1.482 59.531 58.200 -0.251 0.000 0.958 52 S CB -0.735 62.406 63.200 -0.098 0.000 0.811 52 S HN 1.166 nan 8.310 nan 0.000 0.489 53 F N 1.378 121.294 119.950 -0.058 0.000 2.802 53 F HA 0.500 5.027 4.527 0.000 0.000 0.300 53 F C 0.292 176.071 175.800 -0.036 0.000 1.168 53 F CA -0.541 57.429 58.000 -0.049 0.000 1.433 53 F CB -0.565 38.396 39.000 -0.064 0.000 1.115 53 F HN 0.038 nan 8.300 nan 0.000 0.582 54 L N 2.582 123.667 121.223 -0.231 0.000 2.387 54 L HA 0.350 4.690 4.340 0.000 0.000 0.259 54 L C 0.147 176.979 176.870 -0.063 0.000 1.050 54 L CA -0.205 54.581 54.840 -0.090 0.000 0.922 54 L CB 0.487 42.465 42.059 -0.135 0.000 1.280 54 L HN 0.175 nan 8.230 nan 0.000 0.449 55 N N 0.386 119.077 118.700 -0.016 0.000 2.270 55 N HA 0.013 4.753 4.740 0.000 0.000 0.198 55 N C 0.368 175.873 175.510 -0.008 0.000 1.117 55 N CA 0.002 53.042 53.050 -0.016 0.000 0.845 55 N CB 1.300 39.784 38.487 -0.004 0.000 0.980 55 N HN 0.402 nan 8.380 nan 0.000 0.486 56 S N 0.125 115.822 115.700 -0.005 0.000 2.532 56 S HA 0.252 4.722 4.470 0.000 0.000 0.301 56 S C 0.410 174.990 174.600 -0.033 0.000 1.083 56 S CA -0.573 57.621 58.200 -0.010 0.000 1.025 56 S CB 1.888 65.091 63.200 0.005 0.000 1.056 56 S HN -0.133 nan 8.310 nan 0.000 0.494 57 D N 3.555 123.930 120.400 -0.042 0.000 2.097 57 D HA -0.002 4.638 4.640 0.000 0.000 0.195 57 D C 2.031 178.248 176.300 -0.140 0.000 0.989 57 D CA 1.802 55.763 54.000 -0.066 0.000 0.827 57 D CB -0.842 39.930 40.800 -0.048 0.000 0.966 57 D HN 0.757 nan 8.370 nan 0.000 0.456 58 G N 0.445 109.121 108.800 -0.207 0.000 2.529 58 G HA2 -0.303 3.657 3.960 0.000 0.000 0.219 58 G HA3 -0.303 3.657 3.960 0.000 0.000 0.219 58 G C 1.832 176.445 174.900 -0.477 0.000 1.177 58 G CA 1.535 46.242 45.100 -0.654 0.000 0.773 58 G HN 0.279 nan 8.290 nan 0.000 0.573 59 S N -0.055 115.539 115.700 -0.178 0.000 2.400 59 S HA -0.113 4.357 4.470 0.000 0.000 0.232 59 S C 2.416 177.049 174.600 0.056 0.000 1.025 59 S CA 1.168 59.373 58.200 0.007 0.000 0.993 59 S CB -0.217 63.025 63.200 0.070 0.000 0.808 59 S HN 0.201 nan 8.310 nan 0.000 0.478 60 V N 1.875 121.776 119.914 -0.021 0.000 2.283 60 V HA -0.107 4.013 4.120 0.000 0.000 0.243 60 V C 2.620 178.672 176.094 -0.070 0.000 1.039 60 V CA 1.535 63.828 62.300 -0.011 0.000 1.016 60 V CB -1.181 30.621 31.823 -0.034 0.000 0.650 60 V HN 0.541 nan 8.190 nan 0.000 0.449 61 A N -0.782 121.963 122.820 -0.125 0.000 2.194 61 A HA -0.150 4.170 4.320 0.000 0.000 0.220 61 A C 2.081 179.586 177.584 -0.131 0.000 1.162 61 A CA 1.749 53.708 52.037 -0.131 0.000 0.674 61 A CB -0.491 18.429 19.000 -0.134 0.000 0.789 61 A HN 0.580 nan 8.150 nan 0.000 0.470 62 I N -2.965 117.524 120.570 -0.135 0.000 2.899 62 I HA 0.002 4.172 4.170 0.000 0.000 0.257 62 I C 1.917 177.860 176.117 -0.290 0.000 1.115 62 I CA 0.734 61.912 61.300 -0.204 0.000 1.451 62 I CB -0.052 37.815 38.000 -0.221 0.000 1.251 62 I HN 0.323 nan 8.210 nan 0.000 0.456 63 H N 0.552 119.626 119.070 0.006 0.000 2.592 63 H HA 0.371 4.927 4.556 0.000 0.000 0.265 63 H C 0.926 176.244 175.328 -0.016 0.000 0.955 63 H CA 0.102 56.190 56.048 0.066 0.000 1.175 63 H CB 0.170 30.046 29.762 0.190 0.000 1.433 63 H HN 0.177 nan 8.280 nan 0.000 0.537 64 A N 1.128 123.888 122.820 -0.099 0.000 2.545 64 A HA 0.368 4.688 4.320 0.000 0.000 0.253 64 A C 1.497 178.741 177.584 -0.567 0.000 1.074 64 A CA 0.831 52.525 52.037 -0.572 0.000 0.760 64 A CB -0.933 17.841 19.000 -0.376 0.000 1.005 64 A HN 0.706 nan 8.150 nan 0.000 0.506 65 G N 2.012 110.270 108.800 -0.902 0.000 2.147 65 G HA2 -0.211 3.749 3.960 0.000 0.000 0.244 65 G HA3 -0.211 3.749 3.960 0.000 0.000 0.244 65 G C 0.183 175.034 174.900 -0.082 0.000 1.005 65 G CA 0.809 45.699 45.100 -0.351 0.000 0.713 65 G HN 0.858 nan 8.290 nan 0.000 0.515 66 E N -2.128 118.092 120.200 0.032 0.000 3.383 66 E HA 0.112 4.462 4.350 0.000 0.000 0.256 66 E C 1.941 178.675 176.600 0.224 0.000 1.197 66 E CA -0.125 56.344 56.400 0.116 0.000 1.851 66 E CB -0.106 29.631 29.700 0.061 0.000 2.128 66 E HN 0.090 nan 8.360 nan 0.000 0.951 67 R N 1.809 122.510 120.500 0.336 0.000 2.133 67 R HA -0.074 4.266 4.340 0.000 0.000 0.247 67 R C 1.903 178.368 176.300 0.275 0.000 1.151 67 R CA 1.581 57.896 56.100 0.359 0.000 0.971 67 R CB -0.430 30.144 30.300 0.457 0.000 0.866 67 R HN 0.191 nan 8.270 nan 0.000 0.447 68 L N -1.902 119.515 121.223 0.324 0.000 2.416 68 L HA 0.319 4.659 4.340 0.000 0.000 0.216 68 L C 0.989 177.952 176.870 0.155 0.000 1.098 68 L CA 0.274 55.224 54.840 0.183 0.000 0.840 68 L CB 0.177 42.263 42.059 0.045 0.000 0.981 68 L HN 0.398 nan 8.230 nan 0.000 0.462 69 G N -0.910 108.002 108.800 0.186 0.000 2.313 69 G HA2 0.255 4.215 3.960 0.000 0.000 0.296 69 G HA3 0.255 4.215 3.960 0.000 0.000 0.296 69 G C -0.453 174.520 174.900 0.123 0.000 1.356 69 G CA -0.631 44.546 45.100 0.128 0.000 0.833 69 G HN -0.132 nan 8.290 nan 0.000 0.552 70 R N -1.438 119.116 120.500 0.090 0.000 2.637 70 R HA 0.375 4.715 4.340 0.000 0.000 0.262 70 R C 1.625 177.968 176.300 0.073 0.000 0.959 70 R CA 1.248 57.395 56.100 0.080 0.000 1.061 70 R CB 0.842 31.186 30.300 0.073 0.000 1.610 70 R HN 1.941 nan 8.270 nan 0.000 0.548 71 G N 1.104 109.940 108.800 0.060 0.000 2.299 71 G HA2 -0.256 3.704 3.960 0.000 0.000 0.237 71 G HA3 -0.256 3.704 3.960 0.000 0.000 0.237 71 G C 0.017 174.941 174.900 0.040 0.000 1.027 71 G CA 0.164 45.290 45.100 0.044 0.000 0.619 71 G HN 0.256 nan 8.290 nan 0.000 0.513 72 I N 3.169 123.772 120.570 0.055 0.000 2.557 72 I HA 0.460 4.630 4.170 0.000 0.000 0.277 72 I C 0.788 176.932 176.117 0.045 0.000 1.106 72 I CA -0.504 60.827 61.300 0.052 0.000 1.180 72 I CB 0.513 38.554 38.000 0.069 0.000 1.392 72 I HN 0.016 nan 8.210 nan 0.000 0.506 73 V N 6.504 126.440 119.914 0.036 0.000 2.752 73 V HA 0.129 4.249 4.120 0.000 0.000 0.306 73 V C 0.631 176.745 176.094 0.034 0.000 1.099 73 V CA 0.573 62.894 62.300 0.035 0.000 1.240 73 V CB 0.039 31.878 31.823 0.027 0.000 0.887 73 V HN 0.879 nan 8.190 nan 0.000 0.499 74 T N 0.203 114.778 114.554 0.035 0.000 2.831 74 T HA 0.323 4.673 4.350 0.000 0.000 0.333 74 T C -0.509 174.211 174.700 0.033 0.000 1.684 74 T CA -0.369 61.750 62.100 0.031 0.000 1.049 74 T CB 1.675 70.562 68.868 0.032 0.000 1.518 74 T HN 0.689 nan 8.240 nan 0.000 0.491 75 D N -0.216 120.201 120.400 0.028 0.000 2.388 75 D HA 0.425 5.065 4.640 0.000 0.000 0.221 75 D C 0.662 176.981 176.300 0.031 0.000 1.133 75 D CA -0.395 53.622 54.000 0.028 0.000 0.831 75 D CB -0.160 40.653 40.800 0.022 0.000 0.962 75 D HN 0.854 nan 8.370 nan 0.000 0.502 76 A N 0.261 123.101 122.820 0.033 0.000 2.316 76 A HA 0.473 4.793 4.320 0.000 0.000 0.284 76 A C 1.168 178.780 177.584 0.047 0.000 1.115 76 A CA -0.641 51.417 52.037 0.035 0.000 0.812 76 A CB 0.506 19.523 19.000 0.029 0.000 1.064 76 A HN 0.123 nan 8.150 nan 0.000 0.489 77 I N 0.730 121.330 120.570 0.049 0.000 2.353 77 I HA -0.093 4.077 4.170 0.000 0.000 0.248 77 I C 1.672 177.827 176.117 0.064 0.000 1.119 77 I CA 1.603 62.939 61.300 0.059 0.000 1.417 77 I CB -0.168 37.864 38.000 0.053 0.000 1.078 77 I HN 0.825 nan 8.210 nan 0.000 0.421 78 T N -2.392 112.205 114.554 0.072 0.000 2.897 78 T HA 0.289 4.639 4.350 0.000 0.000 0.278 78 T C 0.213 174.979 174.700 0.111 0.000 0.981 78 T CA -0.659 61.505 62.100 0.106 0.000 0.973 78 T CB 1.094 70.065 68.868 0.172 0.000 1.092 78 T HN -0.113 nan 8.240 nan 0.000 0.543 79 T N 3.364 118.018 114.554 0.166 0.000 2.856 79 T HA 0.491 4.841 4.350 0.000 0.000 0.292 79 T C -2.380 172.377 174.700 0.094 0.000 0.980 79 T CA -0.707 61.474 62.100 0.135 0.000 1.091 79 T CB 0.676 69.636 68.868 0.153 0.000 0.936 79 T HN 0.525 nan 8.240 nan 0.000 0.503 80 P HA 0.341 nan 4.420 nan 0.000 0.285 80 P C -0.852 176.415 177.300 -0.055 0.000 1.259 80 P CA -0.593 62.483 63.100 -0.040 0.000 0.794 80 P CB 0.544 32.236 31.700 -0.015 0.000 0.940 81 V N 4.031 123.860 119.914 -0.141 0.000 2.455 81 V HA 0.096 4.216 4.120 0.000 0.000 0.273 81 V C 0.469 176.518 176.094 -0.076 0.000 1.045 81 V CA -0.300 61.927 62.300 -0.121 0.000 0.976 81 V CB 1.084 32.783 31.823 -0.206 0.000 0.993 81 V HN 0.260 nan 8.190 nan 0.000 0.475 82 V N 5.664 125.552 119.914 -0.044 0.000 2.318 82 V HA 0.298 4.418 4.120 0.000 0.000 0.271 82 V C 0.392 176.446 176.094 -0.066 0.000 1.030 82 V CA -0.578 61.700 62.300 -0.035 0.000 0.844 82 V CB 0.991 32.825 31.823 0.018 0.000 1.015 82 V HN 0.826 nan 8.190 nan 0.000 0.460 83 N N 3.412 122.063 118.700 -0.081 0.000 3.083 83 N HA 0.209 4.949 4.740 0.000 0.000 0.260 83 N C -0.141 175.292 175.510 -0.128 0.000 1.163 83 N CA 0.121 53.111 53.050 -0.100 0.000 1.060 83 N CB 1.325 39.760 38.487 -0.088 0.000 1.345 83 N HN 0.606 nan 8.380 nan 0.000 0.515 84 T N -0.996 113.450 114.554 -0.181 0.000 2.900 84 T HA 0.261 4.611 4.350 0.000 0.000 0.295 84 T C 1.149 175.641 174.700 -0.346 0.000 1.044 84 T CA -0.543 61.395 62.100 -0.270 0.000 0.995 84 T CB 1.032 69.673 68.868 -0.378 0.000 1.072 84 T HN 0.300 nan 8.240 nan 0.000 0.473 85 S N 2.303 117.810 115.700 -0.321 0.000 2.470 85 S HA 0.591 5.061 4.470 0.000 0.000 0.222 85 S C 0.757 175.095 174.600 -0.436 0.000 1.024 85 S CA 0.220 58.208 58.200 -0.354 0.000 0.931 85 S CB 0.143 63.218 63.200 -0.210 0.000 0.791 85 S HN 0.975 nan 8.310 nan 0.000 0.513 86 A N -0.038 122.549 122.820 -0.388 0.000 2.564 86 A HA 0.790 5.110 4.320 0.000 0.000 0.288 86 A C -2.014 175.246 177.584 -0.540 0.000 1.164 86 A CA -0.916 50.970 52.037 -0.252 0.000 0.712 86 A CB 0.761 19.807 19.000 0.077 0.000 1.303 86 A HN 0.334 nan 8.150 nan 0.000 0.418 87 Y N -0.129 120.195 120.300 0.040 0.000 2.391 87 Y HA 0.533 5.083 4.550 0.000 0.000 0.341 87 Y C -0.084 175.726 175.900 -0.152 0.000 0.965 87 Y CA -0.740 57.303 58.100 -0.095 0.000 1.067 87 Y CB 1.500 39.818 38.460 -0.236 0.000 1.199 87 Y HN 0.738 nan 8.280 nan 0.000 0.450 88 F N 0.517 120.413 119.950 -0.091 0.000 2.368 88 F HA 0.870 5.397 4.527 0.000 0.000 0.315 88 F C -1.369 174.254 175.800 -0.296 0.000 1.145 88 F CA -1.413 56.559 58.000 -0.047 0.000 1.095 88 F CB 0.688 39.699 39.000 0.017 0.000 1.286 88 F HN 0.162 nan 8.300 nan 0.000 0.530 89 F N 0.423 120.461 119.950 0.147 0.000 2.563 89 F HA 0.399 4.926 4.527 0.000 0.000 0.316 89 F C 0.979 176.904 175.800 0.209 0.000 1.076 89 F CA -0.988 57.031 58.000 0.031 0.000 0.921 89 F CB 1.514 40.530 39.000 0.027 0.000 1.209 89 F HN 0.467 nan 8.300 nan 0.000 0.462 90 N N 1.249 120.127 118.700 0.297 0.000 2.216 90 N HA -0.079 4.661 4.740 0.000 0.000 0.183 90 N C -0.298 175.333 175.510 0.202 0.000 1.017 90 N CA 1.081 54.286 53.050 0.259 0.000 0.861 90 N CB 0.098 38.688 38.487 0.172 0.000 0.986 90 N HN 0.630 nan 8.380 nan 0.000 0.428 91 K N -2.261 118.252 120.400 0.187 0.000 2.568 91 K HA 0.364 4.684 4.320 0.000 0.000 0.273 91 K C 0.127 176.785 176.600 0.097 0.000 0.951 91 K CA -0.611 55.751 56.287 0.125 0.000 0.854 91 K CB 0.895 33.449 32.500 0.089 0.000 1.424 91 K HN -0.379 nan 8.250 nan 0.000 0.427 92 T N 0.328 114.914 114.554 0.053 0.000 2.721 92 T HA -0.293 4.057 4.350 0.000 0.000 0.268 92 T C 1.839 176.543 174.700 0.007 0.000 1.038 92 T CA 2.442 64.546 62.100 0.008 0.000 1.145 92 T CB -0.340 68.531 68.868 0.004 0.000 0.858 92 T HN 0.739 nan 8.240 nan 0.000 0.459 93 S N 1.339 117.058 115.700 0.032 0.000 2.359 93 S HA -0.236 4.234 4.470 0.000 0.000 0.222 93 S C 1.964 176.595 174.600 0.051 0.000 1.038 93 S CA 1.876 60.096 58.200 0.034 0.000 1.051 93 S CB -0.437 62.787 63.200 0.040 0.000 0.944 93 S HN 0.648 nan 8.310 nan 0.000 0.433 94 E N 0.513 120.766 120.200 0.089 0.000 2.118 94 E HA -0.146 4.204 4.350 0.000 0.000 0.195 94 E C 2.121 178.827 176.600 0.177 0.000 0.992 94 E CA 1.293 57.780 56.400 0.145 0.000 0.804 94 E CB -0.379 29.434 29.700 0.188 0.000 0.741 94 E HN 0.520 nan 8.360 nan 0.000 0.458 95 L N 1.124 122.373 121.223 0.044 0.000 2.042 95 L HA -0.181 4.159 4.340 0.000 0.000 0.210 95 L C 1.983 178.828 176.870 -0.041 0.000 1.076 95 L CA 1.605 56.283 54.840 -0.271 0.000 0.749 95 L CB -0.258 41.469 42.059 -0.552 0.000 0.893 95 L HN 0.100 nan 8.230 nan 0.000 0.432 96 I N -0.436 120.123 120.570 -0.020 0.000 2.252 96 I HA -0.259 3.911 4.170 0.000 0.000 0.245 96 I C 2.108 178.235 176.117 0.016 0.000 1.102 96 I CA 1.249 62.542 61.300 -0.011 0.000 1.385 96 I CB -0.577 37.415 38.000 -0.013 0.000 1.064 96 I HN 0.266 nan 8.210 nan 0.000 0.414 97 D N 0.781 121.216 120.400 0.058 0.000 2.116 97 D HA -0.258 4.382 4.640 0.000 0.000 0.193 97 D C 1.923 178.276 176.300 0.088 0.000 0.998 97 D CA 1.515 55.555 54.000 0.067 0.000 0.836 97 D CB -0.431 40.425 40.800 0.093 0.000 0.951 97 D HN 0.341 nan 8.370 nan 0.000 0.449 98 F N 1.682 121.660 119.950 0.047 0.000 2.134 98 F HA -0.139 4.388 4.527 0.000 0.000 0.299 98 F C 1.862 177.681 175.800 0.031 0.000 1.097 98 F CA 1.163 59.208 58.000 0.075 0.000 1.264 98 F CB 0.019 39.162 39.000 0.238 0.000 1.001 98 F HN -0.252 nan 8.300 nan 0.000 0.479 99 K N 0.863 121.076 120.400 -0.311 0.000 2.211 99 K HA -0.097 4.223 4.320 0.000 0.000 0.203 99 K C 1.210 177.631 176.600 -0.298 0.000 1.050 99 K CA 1.239 57.275 56.287 -0.418 0.000 0.945 99 K CB -0.478 31.933 32.500 -0.150 0.000 0.732 99 K HN 0.525 nan 8.250 nan 0.000 0.451 100 E N 0.869 120.961 120.200 -0.179 0.000 2.370 100 E HA 0.031 4.381 4.350 0.000 0.000 0.194 100 E C -0.499 176.033 176.600 -0.113 0.000 1.057 100 E CA -0.198 56.130 56.400 -0.121 0.000 1.011 100 E CB 0.216 29.877 29.700 -0.065 0.000 1.132 100 E HN -0.021 nan 8.360 nan 0.000 0.450 101 K N 0.194 120.492 120.400 -0.170 0.000 3.016 101 K HA -0.236 4.084 4.320 0.000 0.000 0.262 101 K C 0.722 177.291 176.600 -0.052 0.000 1.043 101 K CA 0.525 56.739 56.287 -0.120 0.000 0.761 101 K CB -1.116 31.325 32.500 -0.098 0.000 1.230 101 K HN 0.156 nan 8.250 nan 0.000 0.485 102 R N -0.627 119.858 120.500 -0.025 0.000 2.335 102 R HA 0.184 4.524 4.340 0.000 0.000 0.210 102 R C 0.663 176.983 176.300 0.034 0.000 0.892 102 R CA -0.035 56.068 56.100 0.005 0.000 1.048 102 R CB 0.580 30.885 30.300 0.008 0.000 1.067 102 R HN 0.157 nan 8.270 nan 0.000 0.524 103 R N -0.074 120.471 120.500 0.074 0.000 2.836 103 R HA 0.583 4.923 4.340 0.000 0.000 0.269 103 R C -1.852 174.544 176.300 0.160 0.000 1.010 103 R CA -0.538 55.628 56.100 0.110 0.000 0.930 103 R CB 1.996 32.394 30.300 0.164 0.000 1.218 103 R HN 0.020 nan 8.270 nan 0.000 0.473 104 A N 1.077 123.940 122.820 0.072 0.000 2.324 104 A HA 0.713 5.033 4.320 0.000 0.000 0.330 104 A C -0.996 176.508 177.584 -0.133 0.000 1.165 104 A CA -0.384 51.661 52.037 0.013 0.000 0.813 104 A CB 1.632 20.566 19.000 -0.109 0.000 1.197 104 A HN 0.622 nan 8.150 nan 0.000 0.484 105 S N 0.249 115.806 115.700 -0.238 0.000 2.608 105 S HA 0.453 4.923 4.470 0.000 0.000 0.285 105 S C -0.741 173.514 174.600 -0.574 0.000 1.108 105 S CA -0.505 57.316 58.200 -0.633 0.000 0.858 105 S CB 0.068 62.753 63.200 -0.860 0.000 1.077 105 S HN 0.575 nan 8.310 nan 0.000 0.450 106 F N 2.237 121.876 119.950 -0.518 0.000 2.615 106 F HA 0.340 4.867 4.527 0.000 0.000 0.297 106 F C 2.046 177.796 175.800 -0.084 0.000 1.124 106 F CA 0.959 58.746 58.000 -0.355 0.000 1.451 106 F CB -0.198 38.357 39.000 -0.742 0.000 1.103 106 F HN 0.940 nan 8.300 nan 0.000 0.569 107 E N -0.748 119.421 120.200 -0.052 0.000 4.312 107 E HA -0.398 3.952 4.350 0.000 0.000 0.192 107 E C -0.309 176.629 176.600 0.563 0.000 1.286 107 E CA 1.966 58.511 56.400 0.241 0.000 2.287 107 E CB -1.212 28.707 29.700 0.365 0.000 1.864 107 E HN 0.336 nan 8.360 nan 0.000 0.348 108 Y N -0.173 120.341 120.300 0.356 0.000 2.462 108 Y HA 0.524 5.074 4.550 0.000 0.000 0.346 108 Y C 0.950 176.870 175.900 0.034 0.000 0.976 108 Y CA 0.111 58.259 58.100 0.081 0.000 1.044 108 Y CB 1.881 40.167 38.460 -0.288 0.000 1.230 108 Y HN 0.142 nan 8.280 nan 0.000 0.455 109 G N 3.627 112.098 108.800 -0.548 0.000 2.485 109 G HA2 -0.226 3.734 3.960 0.000 0.000 0.221 109 G HA3 -0.226 3.734 3.960 0.000 0.000 0.221 109 G C 1.463 176.097 174.900 -0.442 0.000 1.115 109 G CA 0.585 45.440 45.100 -0.408 0.000 0.751 109 G HN 0.657 nan 8.290 nan 0.000 0.567 110 R N -0.929 119.150 120.500 -0.702 0.000 2.280 110 R HA 0.010 4.350 4.340 0.000 0.000 0.207 110 R C 0.942 177.063 176.300 -0.297 0.000 1.043 110 R CA 0.523 56.355 56.100 -0.447 0.000 1.006 110 R CB -0.015 30.069 30.300 -0.360 0.000 0.885 110 R HN 0.511 nan 8.270 nan 0.000 0.467 111 Y N -1.492 118.732 120.300 -0.128 0.000 2.467 111 Y HA 0.418 4.968 4.550 0.000 0.000 0.250 111 Y C 0.917 176.814 175.900 -0.005 0.000 1.155 111 Y CA -0.110 57.813 58.100 -0.295 0.000 1.249 111 Y CB 0.949 39.275 38.460 -0.224 0.000 1.146 111 Y HN 0.052 nan 8.280 nan 0.000 0.524 112 G N 0.208 109.004 108.800 -0.005 0.000 2.350 112 G HA2 0.222 4.182 3.960 0.000 0.000 0.304 112 G HA3 0.222 4.182 3.960 0.000 0.000 0.304 112 G C -2.075 172.303 174.900 -0.871 0.000 1.421 112 G CA -0.997 43.886 45.100 -0.362 0.000 0.934 112 G HN 0.054 nan 8.290 nan 0.000 0.632 113 N N 0.250 118.217 118.700 -1.222 0.000 2.555 113 N HA 0.444 5.184 4.740 0.000 0.000 0.265 113 N C -2.067 173.055 175.510 -0.646 0.000 1.135 113 N CA -1.214 51.347 53.050 -0.815 0.000 0.925 113 N CB 3.039 41.359 38.487 -0.277 0.000 1.662 113 N HN 0.166 nan 8.380 nan 0.000 0.489 114 P HA -0.136 nan 4.420 nan 0.000 0.215 114 P C 1.150 178.459 177.300 0.014 0.000 1.157 114 P CA 1.796 64.930 63.100 0.058 0.000 0.874 114 P CB -0.027 31.769 31.700 0.160 0.000 0.790 115 T N -2.223 112.327 114.554 -0.007 0.000 3.163 115 T HA 0.014 4.365 4.350 0.000 0.000 0.260 115 T C 1.380 176.075 174.700 -0.008 0.000 1.156 115 T CA 1.344 63.452 62.100 0.013 0.000 1.072 115 T CB -0.794 68.087 68.868 0.022 0.000 0.937 115 T HN 0.055 nan 8.240 nan 0.000 0.528 116 T N 0.572 115.090 114.554 -0.060 0.000 3.046 116 T HA 0.075 4.425 4.350 0.000 0.000 0.242 116 T C 2.052 176.726 174.700 -0.044 0.000 1.018 116 T CA 0.987 63.049 62.100 -0.062 0.000 1.131 116 T CB -0.021 68.786 68.868 -0.102 0.000 0.904 116 T HN 0.403 nan 8.240 nan 0.000 0.459 117 V N 0.815 120.708 119.914 -0.036 0.000 2.469 117 V HA -0.111 4.009 4.120 0.000 0.000 0.251 117 V C 2.388 178.490 176.094 0.013 0.000 1.064 117 V CA 1.193 63.508 62.300 0.025 0.000 1.066 117 V CB -1.604 30.294 31.823 0.124 0.000 0.667 117 V HN 0.270 nan 8.190 nan 0.000 0.461 118 V N 0.237 120.155 119.914 0.007 0.000 2.287 118 V HA -0.253 3.867 4.120 0.000 0.000 0.248 118 V C 2.566 178.630 176.094 -0.049 0.000 1.053 118 V CA 2.524 64.815 62.300 -0.015 0.000 1.027 118 V CB -0.741 31.082 31.823 -0.000 0.000 0.646 118 V HN 0.570 nan 8.190 nan 0.000 0.447 119 L N -0.085 121.111 121.223 -0.045 0.000 2.083 119 L HA -0.139 4.201 4.340 0.000 0.000 0.209 119 L C 2.338 179.171 176.870 -0.061 0.000 1.083 119 L CA 1.852 56.654 54.840 -0.063 0.000 0.752 119 L CB -0.707 41.318 42.059 -0.056 0.000 0.899 119 L HN 0.370 nan 8.230 nan 0.000 0.433 120 E N -0.560 119.615 120.200 -0.041 0.000 2.031 120 E HA -0.232 4.118 4.350 0.000 0.000 0.193 120 E C 2.022 178.598 176.600 -0.040 0.000 0.994 120 E CA 1.602 57.983 56.400 -0.031 0.000 0.800 120 E CB -0.073 29.624 29.700 -0.004 0.000 0.752 120 E HN 0.618 nan 8.360 nan 0.000 0.447 121 E N 0.680 120.853 120.200 -0.045 0.000 2.072 121 E HA -0.197 4.153 4.350 0.000 0.000 0.191 121 E C 2.076 178.598 176.600 -0.131 0.000 0.985 121 E CA 0.738 57.095 56.400 -0.071 0.000 0.801 121 E CB -0.045 29.611 29.700 -0.073 0.000 0.750 121 E HN 0.082 nan 8.360 nan 0.000 0.452 122 K N 1.048 121.360 120.400 -0.147 0.000 2.032 122 K HA -0.169 4.151 4.320 0.000 0.000 0.209 122 K C 2.040 178.560 176.600 -0.133 0.000 1.048 122 K CA 1.294 57.477 56.287 -0.173 0.000 0.927 122 K CB -0.090 32.322 32.500 -0.148 0.000 0.712 122 K HN 0.038 nan 8.250 nan 0.000 0.441 123 I N 0.416 120.924 120.570 -0.103 0.000 2.546 123 I HA -0.188 3.982 4.170 0.000 0.000 0.255 123 I C 2.133 178.210 176.117 -0.068 0.000 1.163 123 I CA 0.620 61.864 61.300 -0.092 0.000 1.457 123 I CB 0.025 37.974 38.000 -0.084 0.000 1.092 123 I HN 0.128 nan 8.210 nan 0.000 0.434 124 S N 0.469 116.134 115.700 -0.059 0.000 2.383 124 S HA -0.128 4.342 4.470 0.000 0.000 0.227 124 S C 2.243 176.821 174.600 -0.035 0.000 1.026 124 S CA 1.307 59.486 58.200 -0.034 0.000 0.981 124 S CB -0.180 63.005 63.200 -0.025 0.000 0.818 124 S HN 0.541 nan 8.310 nan 0.000 0.472 125 A N 1.283 124.064 122.820 -0.064 0.000 1.873 125 A HA 0.046 4.366 4.320 0.000 0.000 0.215 125 A C 2.100 179.658 177.584 -0.043 0.000 1.186 125 A CA 0.993 52.998 52.037 -0.053 0.000 0.616 125 A CB -0.719 18.214 19.000 -0.112 0.000 0.823 125 A HN 0.441 nan 8.150 nan 0.000 0.442 126 L N -0.452 120.733 121.223 -0.063 0.000 1.989 126 L HA -0.175 4.165 4.340 0.000 0.000 0.211 126 L C 2.474 179.323 176.870 -0.035 0.000 1.071 126 L CA 1.434 56.239 54.840 -0.058 0.000 0.749 126 L CB -0.499 41.510 42.059 -0.082 0.000 0.890 126 L HN 0.383 nan 8.230 nan 0.000 0.431 127 E N -0.045 120.139 120.200 -0.027 0.000 2.418 127 E HA -0.066 4.284 4.350 0.000 0.000 0.197 127 E C 1.428 178.033 176.600 0.007 0.000 1.026 127 E CA 0.811 57.213 56.400 0.003 0.000 0.862 127 E CB -0.088 29.627 29.700 0.024 0.000 0.799 127 E HN 0.565 nan 8.360 nan 0.000 0.518 128 G N 1.357 110.156 108.800 -0.001 0.000 2.198 128 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 128 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 128 G C 0.477 175.383 174.900 0.011 0.000 1.025 128 G CA 0.465 45.568 45.100 0.005 0.000 0.769 128 G HN 0.527 nan 8.290 nan 0.000 0.507 129 A N -0.985 121.841 122.820 0.011 0.000 2.259 129 A HA 0.785 5.105 4.320 0.000 0.000 0.278 129 A C 1.125 178.718 177.584 0.014 0.000 1.107 129 A CA 0.775 52.822 52.037 0.016 0.000 0.828 129 A CB 0.575 19.586 19.000 0.018 0.000 1.111 129 A HN 0.404 nan 8.150 nan 0.000 0.498 130 E N -1.103 119.106 120.200 0.016 0.000 2.190 130 E HA 0.124 4.474 4.350 0.000 0.000 0.191 130 E C 0.106 176.716 176.600 0.017 0.000 0.978 130 E CA 0.838 57.248 56.400 0.016 0.000 0.839 130 E CB 0.226 29.935 29.700 0.015 0.000 0.787 130 E HN 0.602 nan 8.360 nan 0.000 0.473 131 S N -1.018 114.691 115.700 0.014 0.000 2.558 131 S HA 0.330 4.800 4.470 0.000 0.000 0.277 131 S C -1.210 173.395 174.600 0.008 0.000 1.143 131 S CA -0.786 57.423 58.200 0.014 0.000 0.865 131 S CB 1.938 65.149 63.200 0.018 0.000 1.102 131 S HN -0.046 nan 8.310 nan 0.000 0.454 132 T N 3.309 117.866 114.554 0.004 0.000 2.876 132 T HA 0.680 5.030 4.350 0.000 0.000 0.289 132 T C -1.249 173.442 174.700 -0.015 0.000 1.014 132 T CA -0.425 61.671 62.100 -0.006 0.000 0.986 132 T CB 1.344 70.204 68.868 -0.013 0.000 1.021 132 T HN 0.685 nan 8.240 nan 0.000 0.458 133 L N 3.334 124.536 121.223 -0.036 0.000 2.346 133 L HA 0.804 5.144 4.340 0.000 0.000 0.274 133 L C -1.740 175.070 176.870 -0.100 0.000 1.007 133 L CA -0.630 54.166 54.840 -0.072 0.000 0.818 133 L CB 1.289 43.281 42.059 -0.112 0.000 1.284 133 L HN 0.582 nan 8.230 nan 0.000 0.424 134 L N 4.882 126.036 121.223 -0.115 0.000 2.346 134 L HA 0.629 4.969 4.340 0.000 0.000 0.276 134 L C -0.419 176.363 176.870 -0.147 0.000 1.006 134 L CA -0.065 54.712 54.840 -0.105 0.000 0.817 134 L CB 1.950 43.974 42.059 -0.059 0.000 1.272 134 L HN 0.753 nan 8.230 nan 0.000 0.421 135 M N 0.717 120.245 119.600 -0.121 0.000 2.821 135 M HA 0.536 5.016 4.480 0.000 0.000 0.294 135 M C 0.963 177.253 176.300 -0.017 0.000 1.195 135 M CA -0.259 54.999 55.300 -0.069 0.000 0.784 135 M CB 1.477 34.017 32.600 -0.099 0.000 1.755 135 M HN 0.551 nan 8.290 nan 0.000 0.477 136 A N -0.183 122.648 122.820 0.019 0.000 1.972 136 A HA 0.098 4.418 4.320 0.000 0.000 0.219 136 A C 0.708 178.271 177.584 -0.034 0.000 1.169 136 A CA 1.855 53.891 52.037 -0.002 0.000 0.635 136 A CB -0.531 18.475 19.000 0.011 0.000 0.810 136 A HN 0.811 nan 8.150 nan 0.000 0.446 137 S N -5.014 110.658 115.700 -0.047 0.000 2.636 137 S HA 0.529 4.999 4.470 0.000 0.000 0.268 137 S C 0.964 175.510 174.600 -0.089 0.000 1.159 137 S CA 0.089 58.245 58.200 -0.073 0.000 0.815 137 S CB 0.753 63.910 63.200 -0.072 0.000 1.130 137 S HN 0.774 nan 8.310 nan 0.000 0.471 138 G N 0.817 109.549 108.800 -0.115 0.000 2.433 138 G HA2 -0.107 3.853 3.960 0.000 0.000 0.216 138 G HA3 -0.107 3.853 3.960 0.000 0.000 0.216 138 G C 1.263 176.084 174.900 -0.133 0.000 1.186 138 G CA 1.236 46.260 45.100 -0.127 0.000 0.779 138 G HN 0.530 nan 8.290 nan 0.000 0.543 139 M N 0.478 119.996 119.600 -0.138 0.000 2.089 139 M HA -0.129 4.351 4.480 0.000 0.000 0.257 139 M C 2.692 178.888 176.300 -0.174 0.000 1.071 139 M CA 0.878 56.094 55.300 -0.140 0.000 1.096 139 M CB -1.646 30.903 32.600 -0.085 0.000 1.330 139 M HN 0.404 nan 8.290 nan 0.000 0.403 140 C N 0.133 119.360 119.300 -0.123 0.000 2.411 140 C HA -0.083 4.377 4.460 0.000 0.000 0.279 140 C C 2.868 177.788 174.990 -0.117 0.000 1.288 140 C CA 1.227 60.184 59.018 -0.101 0.000 1.764 140 C CB -1.281 26.435 27.740 -0.040 0.000 1.974 140 C HN 0.597 nan 8.230 nan 0.000 0.498 141 A N 0.633 123.381 122.820 -0.121 0.000 1.855 141 A HA -0.062 4.258 4.320 0.000 0.000 0.215 141 A C 2.348 179.844 177.584 -0.147 0.000 1.191 141 A CA 2.289 54.256 52.037 -0.117 0.000 0.613 141 A CB -1.035 17.910 19.000 -0.092 0.000 0.829 141 A HN 0.689 nan 8.150 nan 0.000 0.442 142 S N -0.062 115.525 115.700 -0.187 0.000 2.353 142 S HA -0.177 4.293 4.470 0.000 0.000 0.222 142 S C 1.992 176.360 174.600 -0.387 0.000 1.035 142 S CA 1.826 59.855 58.200 -0.283 0.000 1.025 142 S CB -1.133 61.878 63.200 -0.314 0.000 0.902 142 S HN 0.604 nan 8.310 nan 0.000 0.440 143 T N 2.774 117.026 114.554 -0.504 0.000 2.544 143 T HA -0.146 4.204 4.350 0.000 0.000 0.264 143 T C 1.985 176.525 174.700 -0.267 0.000 1.096 143 T CA 1.905 63.579 62.100 -0.711 0.000 1.181 143 T CB -0.794 67.712 68.868 -0.602 0.000 0.864 143 T HN 0.225 nan 8.240 nan 0.000 0.415 144 V N 2.132 121.963 119.914 -0.138 0.000 2.332 144 V HA -0.223 3.897 4.120 0.000 0.000 0.248 144 V C 2.481 178.560 176.094 -0.025 0.000 1.055 144 V CA 2.044 64.329 62.300 -0.025 0.000 1.038 144 V CB -0.741 31.091 31.823 0.015 0.000 0.651 144 V HN 0.514 nan 8.190 nan 0.000 0.450 145 M N -0.467 119.091 119.600 -0.071 0.000 2.080 145 M HA -0.199 4.281 4.480 0.000 0.000 0.260 145 M C 2.195 178.472 176.300 -0.038 0.000 1.068 145 M CA 2.155 57.423 55.300 -0.054 0.000 1.109 145 M CB -0.343 32.213 32.600 -0.074 0.000 1.342 145 M HN 0.303 nan 8.290 nan 0.000 0.405 146 L N 0.418 121.602 121.223 -0.065 0.000 1.994 146 L HA -0.245 4.095 4.340 0.000 0.000 0.208 146 L C 2.515 179.427 176.870 0.070 0.000 1.071 146 L CA 1.220 56.061 54.840 0.001 0.000 0.745 146 L CB -0.773 41.328 42.059 0.069 0.000 0.892 146 L HN 0.358 nan 8.230 nan 0.000 0.431 147 L N -0.555 120.739 121.223 0.119 0.000 2.187 147 L HA -0.216 4.124 4.340 0.000 0.000 0.213 147 L C 2.583 179.492 176.870 0.064 0.000 1.100 147 L CA 1.053 55.961 54.840 0.115 0.000 0.765 147 L CB -0.574 41.575 42.059 0.149 0.000 0.904 147 L HN 0.292 nan 8.230 nan 0.000 0.437 148 A N -0.873 121.974 122.820 0.045 0.000 2.044 148 A HA 0.109 4.429 4.320 0.000 0.000 0.213 148 A C 2.091 179.692 177.584 0.028 0.000 1.169 148 A CA 0.453 52.509 52.037 0.033 0.000 0.724 148 A CB -0.036 18.979 19.000 0.024 0.000 0.840 148 A HN 0.322 nan 8.150 nan 0.000 0.463 149 L N -0.521 120.719 121.223 0.028 0.000 2.286 149 L HA 0.122 4.462 4.340 0.000 0.000 0.203 149 L C 0.139 177.031 176.870 0.037 0.000 1.068 149 L CA 0.145 55.004 54.840 0.031 0.000 0.811 149 L CB -0.060 42.019 42.059 0.032 0.000 0.989 149 L HN 0.025 nan 8.230 nan 0.000 0.467 150 V N 2.191 122.128 119.914 0.039 0.000 2.488 150 V HA 0.202 4.322 4.120 0.000 0.000 0.277 150 V C -1.962 174.154 176.094 0.037 0.000 1.046 150 V CA -1.252 61.072 62.300 0.041 0.000 0.986 150 V CB 0.521 32.366 31.823 0.037 0.000 0.989 150 V HN 0.066 nan 8.190 nan 0.000 0.475 151 P HA 0.455 nan 4.420 nan 0.000 0.281 151 P C -0.548 176.770 177.300 0.029 0.000 1.281 151 P CA -0.673 62.446 63.100 0.032 0.000 0.811 151 P CB 0.747 32.467 31.700 0.032 0.000 1.154 152 A N 0.146 122.979 122.820 0.023 0.000 2.498 152 A HA 0.424 4.744 4.320 0.000 0.000 0.239 152 A C 1.448 179.048 177.584 0.025 0.000 1.068 152 A CA 0.691 52.739 52.037 0.018 0.000 0.766 152 A CB -1.622 17.386 19.000 0.013 0.000 1.003 152 A HN 0.915 nan 8.150 nan 0.000 0.497 153 G N 1.335 110.151 108.800 0.027 0.000 2.196 153 G HA2 -0.048 3.912 3.960 0.000 0.000 0.268 153 G HA3 -0.048 3.912 3.960 0.000 0.000 0.268 153 G C 0.930 175.865 174.900 0.059 0.000 0.975 153 G CA 0.905 46.027 45.100 0.037 0.000 0.648 153 G HN 1.925 nan 8.290 nan 0.000 0.538 154 G N -1.128 107.709 108.800 0.062 0.000 2.599 154 G HA2 0.518 4.478 3.960 0.000 0.000 0.264 154 G HA3 0.518 4.478 3.960 0.000 0.000 0.264 154 G C -0.414 174.571 174.900 0.141 0.000 1.200 154 G CA 0.144 45.298 45.100 0.090 0.000 0.896 154 G HN 0.686 nan 8.290 nan 0.000 0.536 155 H N -0.940 118.158 119.070 0.046 0.000 2.569 155 H HA 0.688 5.244 4.556 0.000 0.000 0.357 155 H C -0.750 174.625 175.328 0.079 0.000 1.153 155 H CA -0.770 55.312 56.048 0.056 0.000 1.193 155 H CB 1.471 31.266 29.762 0.054 0.000 1.602 155 H HN 0.321 nan 8.280 nan 0.000 0.523 156 I N 4.365 124.674 120.570 -0.434 0.000 2.730 156 I HA 0.420 4.590 4.170 0.000 0.000 0.298 156 I C -1.200 174.783 176.117 -0.222 0.000 1.089 156 I CA -1.041 60.147 61.300 -0.186 0.000 1.041 156 I CB 1.964 39.919 38.000 -0.074 0.000 1.235 156 I HN 0.352 nan 8.210 nan 0.000 0.423 157 V N 4.516 124.481 119.914 0.085 0.000 2.588 157 V HA 0.675 4.795 4.120 0.000 0.000 0.304 157 V C -0.141 176.200 176.094 0.412 0.000 1.042 157 V CA -0.293 62.145 62.300 0.229 0.000 0.877 157 V CB 1.908 33.906 31.823 0.291 0.000 0.996 157 V HN 0.914 nan 8.190 nan 0.000 0.425 158 T N -0.235 114.520 114.554 0.334 0.000 2.681 158 T HA 0.678 5.028 4.350 0.000 0.000 0.296 158 T C -0.145 174.724 174.700 0.281 0.000 1.157 158 T CA -0.154 62.121 62.100 0.292 0.000 1.025 158 T CB 1.885 70.885 68.868 0.220 0.000 1.441 158 T HN 0.817 nan 8.240 nan 0.000 0.504 159 T N -1.818 112.849 114.554 0.189 0.000 2.897 159 T HA 0.489 4.839 4.350 0.000 0.000 0.278 159 T C 1.455 176.200 174.700 0.075 0.000 0.981 159 T CA 0.179 62.367 62.100 0.146 0.000 0.973 159 T CB 0.804 69.743 68.868 0.119 0.000 1.092 159 T HN 0.958 nan 8.240 nan 0.000 0.543 160 T N -2.130 112.449 114.554 0.042 0.000 3.067 160 T HA 0.098 4.448 4.350 0.000 0.000 0.261 160 T C 0.681 175.283 174.700 -0.164 0.000 1.110 160 T CA 0.571 62.627 62.100 -0.073 0.000 1.113 160 T CB -0.385 68.494 68.868 0.018 0.000 0.917 160 T HN 0.608 nan 8.240 nan 0.000 0.499 161 D N 0.613 120.995 120.400 -0.029 0.000 2.358 161 D HA 0.232 4.872 4.640 0.000 0.000 0.224 161 D C 0.413 176.737 176.300 0.041 0.000 1.123 161 D CA -0.328 53.677 54.000 0.008 0.000 0.833 161 D CB -0.397 40.448 40.800 0.075 0.000 0.946 161 D HN 0.438 nan 8.370 nan 0.000 0.505 162 C N 1.108 120.431 119.300 0.040 0.000 2.702 162 C HA 0.021 4.481 4.460 0.000 0.000 0.411 162 C C 0.618 175.706 174.990 0.163 0.000 1.286 162 C CA -0.593 58.499 59.018 0.123 0.000 1.979 162 C CB -0.503 27.328 27.740 0.153 0.000 2.728 162 C HN 0.389 nan 8.230 nan 0.000 0.652 163 Y N 4.682 125.055 120.300 0.122 0.000 2.721 163 Y HA 0.135 4.685 4.550 0.000 0.000 0.329 163 Y C 1.533 177.484 175.900 0.086 0.000 1.211 163 Y CA 0.975 59.146 58.100 0.118 0.000 1.512 163 Y CB 0.218 38.756 38.460 0.129 0.000 1.249 163 Y HN 0.906 nan 8.280 nan 0.000 0.549 164 R N 3.819 124.019 120.500 -0.500 0.000 2.154 164 R HA -0.308 4.032 4.340 0.000 0.000 0.236 164 R C 1.991 178.108 176.300 -0.305 0.000 1.121 164 R CA 2.820 58.681 56.100 -0.397 0.000 0.915 164 R CB -0.244 29.729 30.300 -0.544 0.000 0.856 164 R HN 0.779 nan 8.270 nan 0.000 0.431 165 K N -0.792 119.328 120.400 -0.466 0.000 2.089 165 K HA -0.145 4.175 4.320 0.000 0.000 0.210 165 K C 2.046 178.701 176.600 0.091 0.000 1.048 165 K CA 2.440 58.675 56.287 -0.086 0.000 0.926 165 K CB -0.401 32.156 32.500 0.096 0.000 0.714 165 K HN 0.360 nan 8.250 nan 0.000 0.448 166 T N -0.241 114.434 114.554 0.203 0.000 2.788 166 T HA -0.149 4.201 4.350 0.000 0.000 0.268 166 T C 1.781 176.583 174.700 0.171 0.000 1.044 166 T CA 1.533 63.748 62.100 0.192 0.000 1.139 166 T CB -0.203 68.822 68.868 0.261 0.000 0.867 166 T HN 0.228 nan 8.240 nan 0.000 0.454 167 R N 0.950 121.521 120.500 0.118 0.000 2.073 167 R HA 0.033 4.373 4.340 0.000 0.000 0.234 167 R C 2.265 178.619 176.300 0.090 0.000 1.134 167 R CA 1.297 57.452 56.100 0.092 0.000 0.952 167 R CB -0.641 29.683 30.300 0.041 0.000 0.850 167 R HN 0.381 nan 8.270 nan 0.000 0.433 168 I N 0.014 120.628 120.570 0.074 0.000 2.118 168 I HA -0.304 3.866 4.170 0.000 0.000 0.241 168 I C 2.119 178.295 176.117 0.098 0.000 1.070 168 I CA 1.636 62.976 61.300 0.068 0.000 1.327 168 I CB -0.436 37.593 38.000 0.048 0.000 1.034 168 I HN 0.200 nan 8.210 nan 0.000 0.405 169 F N 1.644 121.589 119.950 -0.007 0.000 2.120 169 F HA -0.249 4.278 4.527 0.000 0.000 0.300 169 F C 2.236 178.023 175.800 -0.021 0.000 1.095 169 F CA 1.807 59.798 58.000 -0.015 0.000 1.249 169 F CB -0.182 38.805 39.000 -0.023 0.000 0.995 169 F HN -0.070 nan 8.300 nan 0.000 0.480 170 I N -0.284 120.350 120.570 0.106 0.000 2.500 170 I HA -0.161 4.009 4.170 0.000 0.000 0.252 170 I C 1.775 177.861 176.117 -0.052 0.000 1.142 170 I CA 1.148 62.446 61.300 -0.005 0.000 1.451 170 I CB -0.454 37.591 38.000 0.075 0.000 1.093 170 I HN 0.155 nan 8.210 nan 0.000 0.430 171 E N -0.079 120.112 120.200 -0.014 0.000 2.474 171 E HA -0.040 4.310 4.350 0.000 0.000 0.194 171 E C 1.617 178.197 176.600 -0.033 0.000 1.041 171 E CA 1.063 57.459 56.400 -0.008 0.000 0.874 171 E CB 0.334 30.052 29.700 0.031 0.000 0.914 171 E HN 0.535 nan 8.360 nan 0.000 0.498 172 T N -2.846 111.663 114.554 -0.074 0.000 2.993 172 T HA 0.163 4.513 4.350 0.000 0.000 0.260 172 T C 1.459 176.078 174.700 -0.135 0.000 0.939 172 T CA -0.267 61.788 62.100 -0.075 0.000 0.886 172 T CB 0.288 69.133 68.868 -0.037 0.000 1.209 172 T HN -0.096 nan 8.240 nan 0.000 0.518 173 I N 1.201 121.611 120.570 -0.266 0.000 3.132 173 I HA 0.342 4.512 4.170 0.000 0.000 0.255 173 I C 2.406 178.308 176.117 -0.358 0.000 1.118 173 I CA 0.293 61.376 61.300 -0.362 0.000 1.463 173 I CB -1.168 36.436 38.000 -0.659 0.000 1.356 173 I HN 0.182 nan 8.210 nan 0.000 0.463 174 L N 2.097 123.039 121.223 -0.468 0.000 2.089 174 L HA -0.164 4.176 4.340 0.000 0.000 0.213 174 L C -0.288 176.495 176.870 -0.145 0.000 1.079 174 L CA 1.711 56.378 54.840 -0.289 0.000 0.758 174 L CB -2.183 39.734 42.059 -0.237 0.000 0.891 174 L HN 0.208 nan 8.230 nan 0.000 0.433 175 P HA -0.186 nan 4.420 nan 0.000 0.218 175 P C 1.196 178.465 177.300 -0.052 0.000 1.149 175 P CA 1.375 64.439 63.100 -0.059 0.000 0.817 175 P CB -0.092 31.581 31.700 -0.045 0.000 0.785 176 K N -0.352 120.005 120.400 -0.072 0.000 2.211 176 K HA -0.048 4.272 4.320 0.000 0.000 0.204 176 K C 1.850 178.427 176.600 -0.039 0.000 1.047 176 K CA 1.238 57.494 56.287 -0.052 0.000 0.935 176 K CB -0.321 32.141 32.500 -0.063 0.000 0.728 176 K HN 0.296 nan 8.250 nan 0.000 0.452 177 M N -0.649 118.924 119.600 -0.046 0.000 2.453 177 M HA 0.182 4.662 4.480 0.000 0.000 0.239 177 M C 0.778 177.072 176.300 -0.011 0.000 1.151 177 M CA 0.433 55.718 55.300 -0.026 0.000 0.989 177 M CB 0.698 33.281 32.600 -0.028 0.000 1.548 177 M HN 0.289 nan 8.290 nan 0.000 0.479 178 G N 2.269 111.062 108.800 -0.012 0.000 2.148 178 G HA2 -0.255 3.705 3.960 0.000 0.000 0.254 178 G HA3 -0.255 3.705 3.960 0.000 0.000 0.254 178 G C 0.038 174.949 174.900 0.019 0.000 0.981 178 G CA -0.183 44.920 45.100 0.005 0.000 0.670 178 G HN 0.514 nan 8.290 nan 0.000 0.528 179 I N 1.946 122.518 120.570 0.003 0.000 2.436 179 I HA 0.357 4.527 4.170 0.000 0.000 0.289 179 I C 1.098 177.229 176.117 0.024 0.000 1.083 179 I CA 0.516 61.826 61.300 0.015 0.000 1.372 179 I CB 1.184 39.176 38.000 -0.014 0.000 1.408 179 I HN 0.182 nan 8.210 nan 0.000 0.516 180 T N 5.462 120.070 114.554 0.090 0.000 2.928 180 T HA 0.807 5.157 4.350 0.000 0.000 0.284 180 T C -0.425 174.269 174.700 -0.010 0.000 1.008 180 T CA -0.516 61.666 62.100 0.136 0.000 1.057 180 T CB 1.196 70.227 68.868 0.272 0.000 1.018 180 T HN 0.652 nan 8.240 nan 0.000 0.493 181 A N 2.515 125.304 122.820 -0.052 0.000 2.454 181 A HA 0.730 5.050 4.320 0.000 0.000 0.302 181 A C -0.265 177.291 177.584 -0.047 0.000 1.079 181 A CA -0.776 51.113 52.037 -0.246 0.000 0.731 181 A CB 1.846 20.794 19.000 -0.086 0.000 1.299 181 A HN 0.781 nan 8.150 nan 0.000 0.413 182 T N 1.490 116.001 114.554 -0.073 0.000 2.809 182 T HA 0.476 4.826 4.350 0.000 0.000 0.296 182 T C -0.773 174.002 174.700 0.125 0.000 1.015 182 T CA -0.172 62.015 62.100 0.144 0.000 0.954 182 T CB 0.808 69.858 68.868 0.303 0.000 0.950 182 T HN 0.464 nan 8.240 nan 0.000 0.450 183 V N 6.626 126.616 119.914 0.127 0.000 2.364 183 V HA 0.510 4.630 4.120 0.000 0.000 0.272 183 V C 0.350 176.522 176.094 0.131 0.000 1.036 183 V CA -0.674 61.706 62.300 0.133 0.000 0.880 183 V CB 0.154 32.056 31.823 0.131 0.000 0.991 183 V HN 0.792 nan 8.190 nan 0.000 0.460 184 I N 0.785 121.436 120.570 0.135 0.000 2.910 184 I HA 0.655 4.825 4.170 0.000 0.000 0.310 184 I C -0.113 176.069 176.117 0.109 0.000 1.043 184 I CA -0.803 60.562 61.300 0.108 0.000 1.053 184 I CB 1.916 39.963 38.000 0.078 0.000 1.242 184 I HN 0.480 nan 8.210 nan 0.000 0.452 185 D N 3.557 124.009 120.400 0.086 0.000 2.382 185 D HA 0.183 4.823 4.640 0.000 0.000 0.245 185 D C -1.820 174.529 176.300 0.081 0.000 1.120 185 D CA -1.433 52.614 54.000 0.078 0.000 0.890 185 D CB 1.949 42.784 40.800 0.058 0.000 1.201 185 D HN 0.344 nan 8.370 nan 0.000 0.433 186 P HA -0.138 nan 4.420 nan 0.000 0.217 186 P C 0.612 177.959 177.300 0.079 0.000 1.148 186 P CA 1.469 64.628 63.100 0.099 0.000 0.828 186 P CB 0.202 31.953 31.700 0.084 0.000 0.783 187 A N -1.199 121.655 122.820 0.057 0.000 1.984 187 A HA -0.032 4.288 4.320 0.000 0.000 0.214 187 A C 1.312 178.917 177.584 0.034 0.000 1.173 187 A CA 0.303 52.368 52.037 0.048 0.000 0.673 187 A CB -0.983 18.044 19.000 0.046 0.000 0.830 187 A HN 0.032 nan 8.150 nan 0.000 0.453 188 D N 1.074 121.491 120.400 0.029 0.000 2.426 188 D HA 0.109 4.749 4.640 0.000 0.000 0.271 188 D C 1.055 177.349 176.300 -0.010 0.000 1.376 188 D CA 0.210 54.219 54.000 0.015 0.000 1.149 188 D CB 0.405 41.218 40.800 0.022 0.000 1.118 188 D HN 0.080 nan 8.370 nan 0.000 0.529 189 V N 3.375 123.280 119.914 -0.015 0.000 2.719 189 V HA -0.054 4.066 4.120 0.000 0.000 0.252 189 V C 2.485 178.550 176.094 -0.048 0.000 1.065 189 V CA 1.575 63.849 62.300 -0.045 0.000 1.086 189 V CB -0.289 31.518 31.823 -0.028 0.000 0.700 189 V HN 0.596 nan 8.190 nan 0.000 0.467 190 G N 0.130 108.915 108.800 -0.025 0.000 2.418 190 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 190 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 190 G C 1.784 176.670 174.900 -0.023 0.000 1.158 190 G CA 1.025 46.113 45.100 -0.020 0.000 0.771 190 G HN 0.572 nan 8.290 nan 0.000 0.545 191 A N 0.611 123.420 122.820 -0.017 0.000 1.883 191 A HA -0.018 4.302 4.320 0.000 0.000 0.217 191 A C 2.385 179.951 177.584 -0.030 0.000 1.186 191 A CA 1.783 53.815 52.037 -0.009 0.000 0.624 191 A CB -0.540 18.465 19.000 0.008 0.000 0.822 191 A HN 0.488 nan 8.150 nan 0.000 0.444 192 L N -0.162 121.014 121.223 -0.077 0.000 2.046 192 L HA -0.171 4.169 4.340 0.000 0.000 0.208 192 L C 2.327 179.136 176.870 -0.102 0.000 1.077 192 L CA 2.712 57.464 54.840 -0.147 0.000 0.747 192 L CB -0.500 41.383 42.059 -0.294 0.000 0.896 192 L HN 0.597 nan 8.230 nan 0.000 0.432 193 E N -0.898 119.256 120.200 -0.077 0.000 2.110 193 E HA -0.259 4.091 4.350 0.000 0.000 0.193 193 E C 2.147 178.731 176.600 -0.027 0.000 0.988 193 E CA 1.369 57.739 56.400 -0.050 0.000 0.804 193 E CB -0.167 29.511 29.700 -0.038 0.000 0.745 193 E HN 0.469 nan 8.360 nan 0.000 0.458 194 L N 0.805 122.016 121.223 -0.020 0.000 1.988 194 L HA -0.084 4.256 4.340 0.000 0.000 0.207 194 L C 2.320 179.189 176.870 -0.001 0.000 1.071 194 L CA 2.298 57.133 54.840 -0.008 0.000 0.744 194 L CB -0.906 41.151 42.059 -0.002 0.000 0.893 194 L HN 0.138 nan 8.230 nan 0.000 0.433 195 A N -0.628 122.197 122.820 0.008 0.000 1.948 195 A HA -0.214 4.106 4.320 0.000 0.000 0.220 195 A C 2.171 179.774 177.584 0.030 0.000 1.177 195 A CA 1.896 53.953 52.037 0.033 0.000 0.636 195 A CB -0.994 18.052 19.000 0.078 0.000 0.815 195 A HN 0.465 nan 8.150 nan 0.000 0.449 196 L N 0.006 121.237 121.223 0.013 0.000 2.191 196 L HA -0.126 4.214 4.340 0.000 0.000 0.212 196 L C 1.919 178.798 176.870 0.014 0.000 1.103 196 L CA 1.588 56.438 54.840 0.017 0.000 0.769 196 L CB -1.257 40.797 42.059 -0.009 0.000 0.908 196 L HN 0.460 nan 8.230 nan 0.000 0.438 197 N N -1.342 117.360 118.700 0.003 0.000 2.420 197 N HA -0.046 4.694 4.740 0.000 0.000 0.185 197 N C 1.556 177.062 175.510 -0.008 0.000 1.033 197 N CA 0.361 53.411 53.050 0.000 0.000 0.879 197 N CB 0.208 38.694 38.487 -0.002 0.000 1.071 197 N HN 0.431 nan 8.380 nan 0.000 0.437 198 Q N 1.313 121.104 119.800 -0.015 0.000 1.857 198 Q HA -0.117 4.223 4.340 0.000 0.000 0.237 198 Q C 0.276 176.247 176.000 -0.049 0.000 1.004 198 Q CA 1.271 57.056 55.803 -0.030 0.000 0.881 198 Q CB -0.390 28.327 28.738 -0.034 0.000 0.946 198 Q HN 0.152 nan 8.270 nan 0.000 0.421 199 K N 1.038 121.384 120.400 -0.090 0.000 2.102 199 K HA 0.192 4.512 4.320 0.000 0.000 0.244 199 K C -0.164 176.403 176.600 -0.054 0.000 1.021 199 K CA -0.377 55.826 56.287 -0.140 0.000 0.913 199 K CB 0.532 32.793 32.500 -0.397 0.000 1.062 199 K HN -0.053 nan 8.250 nan 0.000 0.485 200 K N 1.843 122.227 120.400 -0.026 0.000 2.231 200 K HA 0.141 4.461 4.320 0.000 0.000 0.275 200 K C -0.974 175.691 176.600 0.108 0.000 1.105 200 K CA -0.331 55.979 56.287 0.038 0.000 0.931 200 K CB 0.320 32.841 32.500 0.036 0.000 1.296 200 K HN 0.331 nan 8.250 nan 0.000 0.446 201 V N 4.728 124.725 119.914 0.139 0.000 2.529 201 V HA -0.051 4.069 4.120 0.000 0.000 0.292 201 V C 1.177 177.366 176.094 0.158 0.000 1.028 201 V CA 0.241 62.664 62.300 0.205 0.000 1.074 201 V CB 0.832 32.767 31.823 0.187 0.000 0.958 201 V HN 0.807 nan 8.190 nan 0.000 0.481 202 N N 2.952 121.748 118.700 0.159 0.000 2.305 202 N HA 0.293 5.033 4.740 0.000 0.000 0.179 202 N C -0.006 175.583 175.510 0.132 0.000 1.019 202 N CA 0.371 53.495 53.050 0.124 0.000 0.869 202 N CB 0.386 38.935 38.487 0.104 0.000 1.000 202 N HN 0.661 nan 8.380 nan 0.000 0.431 203 L N -1.196 120.118 121.223 0.152 0.000 2.592 203 L HA 0.431 4.771 4.340 0.000 0.000 0.258 203 L C -1.992 175.031 176.870 0.254 0.000 0.926 203 L CA -0.904 54.046 54.840 0.183 0.000 0.885 203 L CB 1.298 43.440 42.059 0.138 0.000 1.380 203 L HN -0.151 nan 8.230 nan 0.000 0.415 204 F N 5.165 125.184 119.950 0.115 0.000 2.404 204 F HA 0.641 5.168 4.527 0.000 0.000 0.354 204 F C -1.484 174.413 175.800 0.162 0.000 1.122 204 F CA -1.136 56.930 58.000 0.110 0.000 1.080 204 F CB 1.231 40.269 39.000 0.064 0.000 1.131 204 F HN 0.437 nan 8.300 nan 0.000 0.471 205 F N 5.680 125.331 119.950 -0.498 0.000 2.520 205 F HA 0.693 5.220 4.527 0.000 0.000 0.322 205 F C -0.672 174.728 175.800 -0.667 0.000 1.103 205 F CA -0.094 57.604 58.000 -0.504 0.000 0.926 205 F CB 1.768 40.653 39.000 -0.191 0.000 1.154 205 F HN 0.637 nan 8.300 nan 0.000 0.453 206 T N 4.291 117.947 114.554 -1.497 0.000 2.770 206 T HA 0.299 4.649 4.350 0.000 0.000 0.323 206 T C -1.984 172.202 174.700 -0.857 0.000 1.683 206 T CA -0.802 60.669 62.100 -1.047 0.000 1.024 206 T CB 1.255 69.724 68.868 -0.666 0.000 1.557 206 T HN 0.793 nan 8.240 nan 0.000 0.494 207 E N 0.911 120.831 120.200 -0.467 0.000 2.221 207 E HA 0.704 5.054 4.350 0.000 0.000 0.268 207 E C -1.092 175.445 176.600 -0.104 0.000 0.933 207 E CA -0.986 55.267 56.400 -0.245 0.000 0.809 207 E CB 2.013 31.670 29.700 -0.071 0.000 1.190 207 E HN 0.444 nan 8.360 nan 0.000 0.406 208 S N 2.255 117.928 115.700 -0.045 0.000 2.653 208 S HA 0.363 4.833 4.470 0.000 0.000 0.268 208 S C -2.800 171.822 174.600 0.037 0.000 1.153 208 S CA -1.102 57.095 58.200 -0.005 0.000 1.036 208 S CB 1.123 64.308 63.200 -0.025 0.000 1.103 208 S HN 0.321 nan 8.310 nan 0.000 0.466 209 P HA 0.219 nan 4.420 nan 0.000 0.271 209 P C -0.179 177.109 177.300 -0.019 0.000 1.238 209 P CA -0.072 63.016 63.100 -0.020 0.000 0.794 209 P CB 0.429 32.055 31.700 -0.122 0.000 0.959 210 T N 0.240 114.736 114.554 -0.097 0.000 2.944 210 T HA 0.369 4.719 4.350 0.000 0.000 0.284 210 T C -0.282 174.278 174.700 -0.234 0.000 1.010 210 T CA -0.382 61.686 62.100 -0.054 0.000 1.025 210 T CB 0.163 69.043 68.868 0.020 0.000 1.079 210 T HN 0.337 nan 8.240 nan 0.000 0.516 211 N N 1.531 120.214 118.700 -0.029 0.000 2.372 211 N HA 0.480 5.220 4.740 0.000 0.000 0.291 211 N C -2.098 173.334 175.510 -0.129 0.000 1.024 211 N CA -1.924 51.094 53.050 -0.053 0.000 0.873 211 N CB 1.824 40.555 38.487 0.408 0.000 1.206 211 N HN 0.201 nan 8.380 nan 0.000 0.486 212 P HA 0.219 nan 4.420 nan 0.000 0.274 212 P C -0.363 176.555 177.300 -0.636 0.000 1.352 212 P CA 0.088 62.875 63.100 -0.522 0.000 0.947 212 P CB 0.072 31.446 31.700 -0.543 0.000 1.437 213 F N 0.355 120.151 119.950 -0.258 0.000 2.664 213 F HA 0.282 4.809 4.527 0.000 0.000 0.301 213 F C 1.186 176.961 175.800 -0.043 0.000 1.126 213 F CA -0.570 57.260 58.000 -0.283 0.000 1.373 213 F CB -0.953 37.835 39.000 -0.354 0.000 1.042 213 F HN -0.303 nan 8.300 nan 0.000 0.535 214 L N 0.355 121.538 121.223 -0.066 0.000 3.941 214 L HA -0.316 4.024 4.340 0.000 0.000 0.455 214 L C 0.483 177.431 176.870 0.129 0.000 1.179 214 L CA 0.206 54.981 54.840 -0.109 0.000 0.782 214 L CB -1.464 40.508 42.059 -0.144 0.000 1.679 214 L HN 0.137 nan 8.230 nan 0.000 0.871 215 R N -0.292 120.305 120.500 0.161 0.000 2.543 215 R HA 0.404 4.744 4.340 0.000 0.000 0.277 215 R C 0.040 176.418 176.300 0.131 0.000 1.074 215 R CA -0.185 56.042 56.100 0.211 0.000 1.076 215 R CB 0.864 31.241 30.300 0.129 0.000 0.993 215 R HN 0.251 nan 8.270 nan 0.000 0.459 216 C N 1.535 120.928 119.300 0.154 0.000 2.454 216 C HA 0.604 5.064 4.460 0.000 0.000 0.336 216 C C 0.118 175.137 174.990 0.049 0.000 1.189 216 C CA -0.738 58.321 59.018 0.068 0.000 1.877 216 C CB 1.894 29.658 27.740 0.040 0.000 2.348 216 C HN 0.455 nan 8.230 nan 0.000 0.508 217 V N 1.795 121.730 119.914 0.035 0.000 2.495 217 V HA 0.254 4.374 4.120 0.000 0.000 0.298 217 V C -0.096 176.014 176.094 0.028 0.000 1.031 217 V CA -0.163 62.168 62.300 0.051 0.000 0.871 217 V CB 1.718 33.600 31.823 0.099 0.000 0.988 217 V HN 0.893 nan 8.190 nan 0.000 0.432 218 D N 4.233 124.643 120.400 0.018 0.000 2.482 218 D HA 0.082 4.722 4.640 0.000 0.000 0.244 218 D C 1.257 177.566 176.300 0.016 0.000 1.242 218 D CA 0.360 54.362 54.000 0.003 0.000 1.097 218 D CB 0.241 41.042 40.800 0.003 0.000 1.109 218 D HN 0.510 nan 8.370 nan 0.000 0.510 219 I N 1.723 122.303 120.570 0.015 0.000 2.145 219 I HA -0.318 3.852 4.170 0.000 0.000 0.244 219 I C 2.378 178.495 176.117 0.001 0.000 1.075 219 I CA 1.194 62.505 61.300 0.018 0.000 1.332 219 I CB -0.136 37.866 38.000 0.004 0.000 1.033 219 I HN 0.435 nan 8.210 nan 0.000 0.410 220 E N 0.682 120.880 120.200 -0.004 0.000 2.049 220 E HA -0.291 4.059 4.350 0.000 0.000 0.198 220 E C 2.175 178.762 176.600 -0.021 0.000 1.007 220 E CA 1.780 58.175 56.400 -0.009 0.000 0.809 220 E CB -0.089 29.610 29.700 -0.002 0.000 0.749 220 E HN 0.326 nan 8.360 nan 0.000 0.450 221 L N 0.423 121.638 121.223 -0.014 0.000 1.961 221 L HA -0.163 4.177 4.340 0.000 0.000 0.210 221 L C 2.420 179.263 176.870 -0.045 0.000 1.072 221 L CA 1.487 56.315 54.840 -0.021 0.000 0.749 221 L CB -0.903 41.150 42.059 -0.010 0.000 0.889 221 L HN 0.006 nan 8.230 nan 0.000 0.432 222 V N -0.148 119.744 119.914 -0.037 0.000 2.277 222 V HA -0.406 3.714 4.120 0.000 0.000 0.253 222 V C 2.673 178.714 176.094 -0.088 0.000 1.067 222 V CA 2.218 64.481 62.300 -0.062 0.000 1.047 222 V CB -0.816 31.028 31.823 0.034 0.000 0.649 222 V HN 0.648 nan 8.190 nan 0.000 0.447 223 S N -1.185 114.453 115.700 -0.104 0.000 2.359 223 S HA -0.298 4.172 4.470 0.000 0.000 0.224 223 S C 1.969 176.339 174.600 -0.383 0.000 1.035 223 S CA 2.038 60.057 58.200 -0.301 0.000 1.018 223 S CB -0.339 62.702 63.200 -0.265 0.000 0.876 223 S HN 0.570 nan 8.310 nan 0.000 0.448 224 K N 0.937 121.234 120.400 -0.172 0.000 2.009 224 K HA -0.048 4.272 4.320 0.000 0.000 0.210 224 K C 2.010 178.584 176.600 -0.044 0.000 1.049 224 K CA 1.253 57.496 56.287 -0.075 0.000 0.929 224 K CB -0.359 32.124 32.500 -0.028 0.000 0.714 224 K HN 0.275 nan 8.250 nan 0.000 0.440 225 L N 0.110 121.298 121.223 -0.058 0.000 2.042 225 L HA -0.294 4.046 4.340 0.000 0.000 0.210 225 L C 2.658 179.514 176.870 -0.024 0.000 1.076 225 L CA 1.152 55.967 54.840 -0.042 0.000 0.749 225 L CB -0.790 41.227 42.059 -0.071 0.000 0.893 225 L HN 0.376 nan 8.230 nan 0.000 0.432 226 C N -0.711 118.560 119.300 -0.048 0.000 2.436 226 C HA -0.171 4.289 4.460 0.000 0.000 0.277 226 C C 2.651 177.722 174.990 0.135 0.000 1.241 226 C CA 0.653 59.685 59.018 0.023 0.000 1.721 226 C CB -1.183 26.577 27.740 0.032 0.000 2.043 226 C HN 0.507 nan 8.230 nan 0.000 0.472 227 H N -0.310 118.785 119.070 0.042 0.000 2.489 227 H HA -0.152 4.404 4.556 0.000 0.000 0.295 227 H C 2.206 177.551 175.328 0.028 0.000 1.082 227 H CA 0.993 57.064 56.048 0.038 0.000 1.295 227 H CB -0.005 29.778 29.762 0.036 0.000 1.380 227 H HN 0.619 nan 8.280 nan 0.000 0.548 228 E N 0.686 120.969 120.200 0.138 0.000 2.152 228 E HA -0.090 4.260 4.350 0.000 0.000 0.192 228 E C 1.140 177.778 176.600 0.064 0.000 0.983 228 E CA 0.628 57.075 56.400 0.079 0.000 0.818 228 E CB 0.377 30.105 29.700 0.047 0.000 0.758 228 E HN 0.241 nan 8.360 nan 0.000 0.467 229 K N -0.823 119.619 120.400 0.069 0.000 2.399 229 K HA 0.151 4.471 4.320 0.000 0.000 0.204 229 K C 0.674 177.317 176.600 0.070 0.000 1.023 229 K CA 0.596 56.917 56.287 0.057 0.000 1.127 229 K CB 1.304 33.832 32.500 0.046 0.000 0.856 229 K HN 0.239 nan 8.250 nan 0.000 0.514 230 G N 1.472 110.324 108.800 0.087 0.000 2.168 230 G HA2 -0.329 3.631 3.960 0.000 0.000 0.263 230 G HA3 -0.329 3.631 3.960 0.000 0.000 0.263 230 G C 0.380 175.343 174.900 0.106 0.000 0.977 230 G CA 0.441 45.589 45.100 0.080 0.000 0.659 230 G HN 0.525 nan 8.290 nan 0.000 0.533 231 A N -0.476 122.430 122.820 0.143 0.000 2.332 231 A HA 0.781 5.101 4.320 0.000 0.000 0.258 231 A C 0.543 178.262 177.584 0.226 0.000 1.087 231 A CA -0.158 51.978 52.037 0.165 0.000 0.802 231 A CB 0.615 19.711 19.000 0.161 0.000 1.042 231 A HN 0.750 nan 8.150 nan 0.000 0.489 232 L N 0.947 122.293 121.223 0.206 0.000 2.344 232 L HA 0.548 4.888 4.340 0.000 0.000 0.272 232 L C -0.856 176.158 176.870 0.241 0.000 1.035 232 L CA -0.779 54.192 54.840 0.219 0.000 0.807 232 L CB 1.849 43.997 42.059 0.148 0.000 1.237 232 L HN 0.438 nan 8.230 nan 0.000 0.442 233 V N 1.348 121.403 119.914 0.235 0.000 2.487 233 V HA 0.324 4.444 4.120 0.000 0.000 0.298 233 V C -0.631 175.523 176.094 0.100 0.000 1.028 233 V CA -0.637 61.770 62.300 0.178 0.000 0.860 233 V CB 1.771 33.681 31.823 0.145 0.000 0.991 233 V HN 0.851 nan 8.190 nan 0.000 0.427 234 C N 7.444 126.761 119.300 0.028 0.000 2.364 234 C HA 0.725 5.185 4.460 0.000 0.000 0.324 234 C C -0.809 174.078 174.990 -0.172 0.000 1.234 234 C CA -0.407 58.625 59.018 0.023 0.000 1.417 234 C CB -0.025 27.833 27.740 0.197 0.000 2.101 234 C HN 0.744 nan 8.230 nan 0.000 0.466 235 I N 4.976 125.449 120.570 -0.162 0.000 2.404 235 I HA 0.337 4.507 4.170 0.000 0.000 0.293 235 I C -0.134 175.826 176.117 -0.262 0.000 0.992 235 I CA 0.058 61.199 61.300 -0.266 0.000 1.149 235 I CB 1.658 39.559 38.000 -0.163 0.000 1.315 235 I HN 0.673 nan 8.210 nan 0.000 0.446 236 D N 4.807 125.003 120.400 -0.340 0.000 2.479 236 D HA 0.293 4.933 4.640 0.000 0.000 0.218 236 D C 0.981 177.142 176.300 -0.232 0.000 1.131 236 D CA -0.213 53.631 54.000 -0.261 0.000 0.916 236 D CB 0.841 41.520 40.800 -0.202 0.000 1.022 236 D HN 0.734 nan 8.370 nan 0.000 0.515 237 G N 2.555 111.109 108.800 -0.409 0.000 3.424 237 G HA2 -0.054 3.906 3.960 0.000 0.000 0.263 237 G HA3 -0.054 3.906 3.960 0.000 0.000 0.263 237 G C 1.298 176.130 174.900 -0.113 0.000 1.310 237 G CA -0.094 44.842 45.100 -0.275 0.000 1.089 237 G HN 0.432 nan 8.290 nan 0.000 0.534 238 T N 0.963 115.485 114.554 -0.052 0.000 2.607 238 T HA -0.200 4.150 4.350 0.000 0.000 0.267 238 T C 1.893 176.778 174.700 0.309 0.000 1.049 238 T CA 1.206 63.395 62.100 0.148 0.000 1.162 238 T CB -0.310 68.546 68.868 -0.019 0.000 0.863 238 T HN 0.296 nan 8.240 nan 0.000 0.424 239 F N 1.388 121.532 119.950 0.324 0.000 2.171 239 F HA 0.022 4.549 4.527 0.000 0.000 0.300 239 F C 2.552 178.428 175.800 0.126 0.000 1.090 239 F CA 0.807 59.014 58.000 0.345 0.000 1.293 239 F CB -0.732 38.371 39.000 0.171 0.000 1.013 239 F HN 0.149 nan 8.300 nan 0.000 0.486 240 A N -1.397 121.570 122.820 0.245 0.000 1.854 240 A HA 0.106 4.426 4.320 0.000 0.000 0.214 240 A C 0.889 178.467 177.584 -0.009 0.000 1.192 240 A CA 1.508 53.592 52.037 0.078 0.000 0.611 240 A CB -0.662 18.379 19.000 0.068 0.000 0.832 240 A HN 0.264 nan 8.150 nan 0.000 0.442 241 T N -1.587 113.042 114.554 0.125 0.000 0.541 241 T HA -0.067 4.283 4.350 0.000 0.000 0.774 241 T C -2.559 172.165 174.700 0.040 0.000 0.992 241 T CA 0.170 62.295 62.100 0.041 0.000 4.077 241 T CB -0.412 68.353 68.868 -0.170 0.000 2.303 241 T HN 0.245 nan 8.240 nan 0.000 0.398 242 P HA 0.063 nan 4.420 nan 0.000 0.236 242 P C 1.265 178.538 177.300 -0.044 0.000 1.172 242 P CA 0.766 63.840 63.100 -0.044 0.000 0.759 242 P CB 0.067 31.684 31.700 -0.139 0.000 0.843 243 L N -1.070 120.118 121.223 -0.058 0.000 2.316 243 L HA 0.132 4.472 4.340 0.000 0.000 0.207 243 L C 1.938 178.767 176.870 -0.068 0.000 1.070 243 L CA 0.620 55.426 54.840 -0.055 0.000 0.820 243 L CB -0.592 41.437 42.059 -0.049 0.000 0.992 243 L HN -0.105 nan 8.230 nan 0.000 0.466 244 N N 0.353 119.001 118.700 -0.086 0.000 2.463 244 N HA -0.034 4.706 4.740 0.000 0.000 0.181 244 N C 0.129 175.577 175.510 -0.103 0.000 1.078 244 N CA 0.313 53.290 53.050 -0.121 0.000 0.902 244 N CB 0.335 38.732 38.487 -0.150 0.000 0.970 244 N HN 0.490 nan 8.380 nan 0.000 0.451 245 Q N -1.334 118.435 119.800 -0.053 0.000 2.666 245 Q HA 0.206 4.546 4.340 0.000 0.000 0.276 245 Q C -1.777 174.221 176.000 -0.003 0.000 0.952 245 Q CA -0.836 54.946 55.803 -0.034 0.000 0.850 245 Q CB 0.952 29.672 28.738 -0.031 0.000 1.512 245 Q HN -0.235 nan 8.270 nan 0.000 0.395 246 K N 1.536 121.934 120.400 -0.003 0.000 2.682 246 K HA 0.380 4.700 4.320 0.000 0.000 0.189 246 K C 0.479 177.088 176.600 0.015 0.000 1.062 246 K CA 0.299 56.593 56.287 0.012 0.000 0.997 246 K CB 1.335 33.837 32.500 0.003 0.000 1.405 246 K HN 0.722 nan 8.250 nan 0.000 0.588 247 A N 1.868 124.699 122.820 0.018 0.000 1.940 247 A HA -0.207 4.113 4.320 0.000 0.000 0.221 247 A C 1.981 179.577 177.584 0.020 0.000 1.190 247 A CA 1.500 53.542 52.037 0.009 0.000 0.647 247 A CB -0.457 18.538 19.000 -0.008 0.000 0.821 247 A HN 0.572 nan 8.150 nan 0.000 0.457 248 L N -1.377 119.864 121.223 0.030 0.000 2.083 248 L HA -0.221 4.119 4.340 0.000 0.000 0.209 248 L C 3.018 179.910 176.870 0.036 0.000 1.083 248 L CA 1.154 56.017 54.840 0.037 0.000 0.752 248 L CB -0.473 41.609 42.059 0.037 0.000 0.899 248 L HN 0.503 nan 8.230 nan 0.000 0.433 249 A N -0.535 122.301 122.820 0.026 0.000 2.016 249 A HA -0.033 4.287 4.320 0.000 0.000 0.217 249 A C 2.056 179.653 177.584 0.022 0.000 1.162 249 A CA 0.670 52.720 52.037 0.022 0.000 0.662 249 A CB -0.333 18.674 19.000 0.012 0.000 0.812 249 A HN 0.378 nan 8.150 nan 0.000 0.450 250 L N -1.486 119.748 121.223 0.019 0.000 2.552 250 L HA 0.119 4.459 4.340 0.000 0.000 0.227 250 L C 1.742 178.623 176.870 0.020 0.000 1.146 250 L CA 0.790 55.638 54.840 0.014 0.000 0.858 250 L CB -0.174 41.888 42.059 0.005 0.000 0.969 250 L HN 0.604 nan 8.230 nan 0.000 0.451 251 G N -0.799 108.025 108.800 0.039 0.000 2.296 251 G HA2 -0.177 3.783 3.960 0.000 0.000 0.188 251 G HA3 -0.177 3.783 3.960 0.000 0.000 0.188 251 G C 0.446 175.402 174.900 0.094 0.000 1.000 251 G CA -0.183 44.956 45.100 0.065 0.000 0.672 251 G HN 0.402 nan 8.290 nan 0.000 0.483 252 A N 0.642 123.498 122.820 0.060 0.000 2.483 252 A HA 0.488 4.808 4.320 0.000 0.000 0.238 252 A C 1.187 178.843 177.584 0.119 0.000 1.070 252 A CA 1.084 53.165 52.037 0.073 0.000 0.770 252 A CB 0.233 19.251 19.000 0.031 0.000 1.008 252 A HN 0.244 nan 8.150 nan 0.000 0.497 253 D N 0.414 120.905 120.400 0.151 0.000 2.162 253 D HA 0.102 4.742 4.640 0.000 0.000 0.205 253 D C 0.089 176.436 176.300 0.078 0.000 0.964 253 D CA 1.285 55.362 54.000 0.129 0.000 0.847 253 D CB 0.072 40.962 40.800 0.150 0.000 0.988 253 D HN 0.474 nan 8.370 nan 0.000 0.480 254 L N 0.401 121.665 121.223 0.069 0.000 2.422 254 L HA 0.455 4.795 4.340 0.000 0.000 0.264 254 L C -0.863 176.023 176.870 0.028 0.000 0.984 254 L CA -0.818 54.051 54.840 0.049 0.000 0.819 254 L CB 3.398 45.490 42.059 0.055 0.000 1.330 254 L HN -0.311 nan 8.230 nan 0.000 0.410 255 V N 4.446 124.373 119.914 0.022 0.000 2.483 255 V HA 0.680 4.800 4.120 0.000 0.000 0.297 255 V C -1.110 174.978 176.094 -0.010 0.000 1.027 255 V CA -0.462 61.827 62.300 -0.017 0.000 0.855 255 V CB 1.894 33.727 31.823 0.016 0.000 0.995 255 V HN 0.610 nan 8.190 nan 0.000 0.424 256 L N 5.543 126.712 121.223 -0.089 0.000 2.354 256 L HA 0.817 5.157 4.340 0.000 0.000 0.269 256 L C -0.488 176.249 176.870 -0.221 0.000 1.005 256 L CA 0.085 54.895 54.840 -0.050 0.000 0.819 256 L CB 2.139 44.205 42.059 0.011 0.000 1.311 256 L HN 0.681 nan 8.230 nan 0.000 0.423 257 H N 0.737 119.795 119.070 -0.020 0.000 2.927 257 H HA 0.534 5.090 4.556 0.000 0.000 0.316 257 H C -1.004 174.282 175.328 -0.070 0.000 1.403 257 H CA -0.864 55.165 56.048 -0.032 0.000 1.288 257 H CB 2.164 31.913 29.762 -0.021 0.000 1.944 257 H HN 0.666 nan 8.280 nan 0.000 0.629 258 S N 0.115 115.849 115.700 0.057 0.000 2.395 258 S HA 0.366 4.836 4.470 0.000 0.000 0.207 258 S C 0.843 175.392 174.600 -0.086 0.000 1.454 258 S CA -0.029 58.125 58.200 -0.077 0.000 1.211 258 S CB -0.003 63.082 63.200 -0.193 0.000 1.093 258 S HN 0.720 nan 8.310 nan 0.000 0.472 259 A N 2.789 125.573 122.820 -0.059 0.000 2.093 259 A HA -0.100 4.220 4.320 0.000 0.000 0.222 259 A C 2.002 179.516 177.584 -0.115 0.000 1.162 259 A CA 2.410 54.405 52.037 -0.071 0.000 0.655 259 A CB -1.112 17.849 19.000 -0.066 0.000 0.805 259 A HN 0.717 nan 8.150 nan 0.000 0.461 260 T N -0.257 114.201 114.554 -0.160 0.000 2.897 260 T HA -0.112 4.238 4.350 0.000 0.000 0.271 260 T C 1.663 176.181 174.700 -0.304 0.000 1.084 260 T CA 1.525 63.501 62.100 -0.207 0.000 1.123 260 T CB -0.049 68.683 68.868 -0.226 0.000 0.865 260 T HN 0.524 nan 8.240 nan 0.000 0.496 261 K N 0.369 120.548 120.400 -0.369 0.000 2.878 261 K HA 0.274 4.594 4.320 0.000 0.000 0.204 261 K C 1.764 178.108 176.600 -0.426 0.000 1.093 261 K CA 0.408 56.342 56.287 -0.589 0.000 1.250 261 K CB -0.886 31.108 32.500 -0.843 0.000 1.692 261 K HN 0.220 nan 8.250 nan 0.000 0.470 262 F N 1.907 121.781 119.950 -0.127 0.000 2.187 262 F HA 0.074 4.601 4.527 0.000 0.000 0.295 262 F C 2.464 178.236 175.800 -0.047 0.000 1.091 262 F CA 0.638 58.615 58.000 -0.039 0.000 1.308 262 F CB -0.713 38.302 39.000 0.025 0.000 1.030 262 F HN -0.025 nan 8.300 nan 0.000 0.487 263 L N -0.323 120.966 121.223 0.110 0.000 2.043 263 L HA -0.218 4.122 4.340 0.000 0.000 0.212 263 L C 2.649 179.528 176.870 0.015 0.000 1.075 263 L CA 1.653 56.507 54.840 0.023 0.000 0.752 263 L CB -1.327 40.706 42.059 -0.044 0.000 0.891 263 L HN 0.304 nan 8.230 nan 0.000 0.432 264 G N -1.774 107.023 108.800 -0.006 0.000 2.411 264 G HA2 0.081 4.041 3.960 0.000 0.000 0.213 264 G HA3 0.081 4.041 3.960 0.000 0.000 0.213 264 G C 1.375 176.346 174.900 0.119 0.000 1.166 264 G CA 0.686 45.795 45.100 0.016 0.000 0.802 264 G HN 0.535 nan 8.290 nan 0.000 0.533 265 G N -0.519 108.296 108.800 0.026 0.000 2.205 265 G HA2 -0.340 3.620 3.960 0.000 0.000 0.269 265 G HA3 -0.340 3.620 3.960 0.000 0.000 0.269 265 G C 0.777 175.574 174.900 -0.172 0.000 0.977 265 G CA 1.358 46.434 45.100 -0.040 0.000 0.652 265 G HN 0.684 nan 8.290 nan 0.000 0.539 266 H N -0.356 118.673 119.070 -0.068 0.000 2.674 266 H HA 0.298 4.854 4.556 0.000 0.000 0.274 266 H C 1.124 176.402 175.328 -0.083 0.000 1.121 266 H CA -0.180 55.833 56.048 -0.058 0.000 1.132 266 H CB 0.296 30.031 29.762 -0.046 0.000 1.606 266 H HN 0.303 nan 8.280 nan 0.000 0.558 267 N N 2.197 120.875 118.700 -0.037 0.000 2.714 267 N HA -0.166 4.574 4.740 0.000 0.000 0.252 267 N C -0.592 174.875 175.510 -0.072 0.000 1.014 267 N CA 1.450 54.444 53.050 -0.094 0.000 0.735 267 N CB -0.935 37.479 38.487 -0.122 0.000 0.924 267 N HN 0.745 nan 8.380 nan 0.000 0.540 268 D N -2.613 117.757 120.400 -0.049 0.000 2.563 268 D HA 0.288 4.928 4.640 0.000 0.000 0.256 268 D C 0.040 176.307 176.300 -0.056 0.000 1.400 268 D CA -0.165 53.805 54.000 -0.050 0.000 0.800 268 D CB 0.038 40.822 40.800 -0.028 0.000 1.145 268 D HN 0.106 nan 8.370 nan 0.000 0.501 269 V N 0.334 120.208 119.914 -0.067 0.000 3.098 269 V HA 0.406 4.526 4.120 0.000 0.000 0.294 269 V C -1.905 174.139 176.094 -0.084 0.000 1.351 269 V CA -0.828 61.432 62.300 -0.066 0.000 0.999 269 V CB 2.145 33.935 31.823 -0.055 0.000 1.104 269 V HN 0.110 nan 8.190 nan 0.000 0.438 270 L N 4.941 126.117 121.223 -0.079 0.000 2.334 270 L HA 1.032 5.372 4.340 0.000 0.000 0.272 270 L C 0.068 176.892 176.870 -0.076 0.000 1.020 270 L CA -0.321 54.466 54.840 -0.089 0.000 0.812 270 L CB 1.640 43.650 42.059 -0.083 0.000 1.264 270 L HN 1.026 nan 8.230 nan 0.000 0.439 271 A N 0.962 123.732 122.820 -0.084 0.000 2.586 271 A HA 0.658 4.978 4.320 0.000 0.000 0.296 271 A C -0.746 176.793 177.584 -0.075 0.000 1.040 271 A CA -0.113 51.882 52.037 -0.070 0.000 0.701 271 A CB 1.151 20.113 19.000 -0.063 0.000 1.277 271 A HN 0.781 nan 8.150 nan 0.000 0.413 272 G N -0.803 107.956 108.800 -0.068 0.000 2.441 272 G HA2 0.584 4.544 3.960 0.000 0.000 0.334 272 G HA3 0.584 4.544 3.960 0.000 0.000 0.334 272 G C -0.887 173.982 174.900 -0.052 0.000 1.161 272 G CA -0.454 44.606 45.100 -0.068 0.000 0.935 272 G HN 1.368 nan 8.290 nan 0.000 0.488 273 C N 0.954 120.240 119.300 -0.023 0.000 2.608 273 C HA 0.701 5.161 4.460 0.000 0.000 0.325 273 C C -0.705 174.297 174.990 0.021 0.000 1.147 273 C CA -0.572 58.451 59.018 0.008 0.000 1.359 273 C CB -0.087 27.694 27.740 0.068 0.000 1.912 273 C HN 0.571 nan 8.230 nan 0.000 0.466 274 I N 4.847 125.418 120.570 0.001 0.000 2.529 274 I HA 0.352 4.522 4.170 0.000 0.000 0.284 274 I C -0.433 175.691 176.117 0.012 0.000 1.088 274 I CA 0.141 61.444 61.300 0.005 0.000 1.062 274 I CB 1.913 39.895 38.000 -0.030 0.000 1.218 274 I HN 0.611 nan 8.210 nan 0.000 0.442 275 S N 3.730 119.452 115.700 0.037 0.000 2.513 275 S HA 0.993 5.463 4.470 0.000 0.000 0.299 275 S C -0.035 174.584 174.600 0.032 0.000 1.087 275 S CA -0.780 57.439 58.200 0.032 0.000 1.012 275 S CB 2.581 65.808 63.200 0.046 0.000 1.044 275 S HN 0.986 nan 8.310 nan 0.000 0.485 276 G N 1.242 110.057 108.800 0.025 0.000 2.335 276 G HA2 0.524 4.484 3.960 0.000 0.000 0.291 276 G HA3 0.524 4.484 3.960 0.000 0.000 0.291 276 G C -3.572 171.340 174.900 0.021 0.000 1.261 276 G CA -0.770 44.346 45.100 0.027 0.000 0.871 276 G HN 0.519 nan 8.290 nan 0.000 0.491 277 P HA 0.248 nan 4.420 nan 0.000 0.271 277 P C 1.089 178.395 177.300 0.011 0.000 1.218 277 P CA -0.405 62.704 63.100 0.014 0.000 0.780 277 P CB 1.709 33.416 31.700 0.011 0.000 0.901 278 L N 2.537 123.766 121.223 0.010 0.000 1.971 278 L HA -0.224 4.116 4.340 0.000 0.000 0.215 278 L C 2.696 179.568 176.870 0.004 0.000 1.072 278 L CA 2.042 56.887 54.840 0.008 0.000 0.758 278 L CB -0.597 41.468 42.059 0.009 0.000 0.889 278 L HN 0.462 nan 8.230 nan 0.000 0.433 279 K N -0.443 119.958 120.400 0.002 0.000 2.144 279 K HA -0.256 4.064 4.320 0.000 0.000 0.209 279 K C 1.942 178.543 176.600 0.000 0.000 1.047 279 K CA 1.814 58.101 56.287 -0.000 0.000 0.927 279 K CB -0.155 32.343 32.500 -0.002 0.000 0.716 279 K HN 0.375 nan 8.250 nan 0.000 0.454 280 L N -0.538 120.687 121.223 0.004 0.000 2.116 280 L HA -0.092 4.248 4.340 0.000 0.000 0.200 280 L C 2.385 179.256 176.870 0.002 0.000 1.084 280 L CA 0.476 55.320 54.840 0.006 0.000 0.766 280 L CB -0.478 41.590 42.059 0.014 0.000 0.930 280 L HN 0.002 nan 8.230 nan 0.000 0.453 281 V N -0.084 119.830 119.914 0.002 0.000 2.660 281 V HA -0.280 3.840 4.120 0.000 0.000 0.257 281 V C 2.725 178.808 176.094 -0.017 0.000 1.088 281 V CA 2.189 64.485 62.300 -0.007 0.000 1.106 281 V CB -0.116 31.705 31.823 -0.004 0.000 0.686 281 V HN 0.656 nan 8.190 nan 0.000 0.481 282 S N -1.373 114.319 115.700 -0.013 0.000 2.428 282 S HA -0.127 4.343 4.470 0.000 0.000 0.230 282 S C 1.864 176.443 174.600 -0.036 0.000 1.014 282 S CA 1.073 59.259 58.200 -0.023 0.000 0.957 282 S CB -0.369 62.824 63.200 -0.011 0.000 0.784 282 S HN 0.690 nan 8.310 nan 0.000 0.499 283 E N 1.265 121.453 120.200 -0.021 0.000 2.106 283 E HA 0.007 4.357 4.350 0.000 0.000 0.192 283 E C 1.991 178.580 176.600 -0.018 0.000 0.984 283 E CA 1.105 57.495 56.400 -0.016 0.000 0.806 283 E CB -0.277 29.421 29.700 -0.003 0.000 0.750 283 E HN 0.670 nan 8.360 nan 0.000 0.458 284 I N 0.406 120.965 120.570 -0.019 0.000 2.353 284 I HA -0.197 3.973 4.170 0.000 0.000 0.248 284 I C 2.651 178.758 176.117 -0.017 0.000 1.119 284 I CA 0.698 61.990 61.300 -0.013 0.000 1.417 284 I CB -0.217 37.769 38.000 -0.023 0.000 1.078 284 I HN -0.027 nan 8.210 nan 0.000 0.421 285 R N 1.515 121.978 120.500 -0.062 0.000 2.127 285 R HA -0.189 4.151 4.340 0.000 0.000 0.238 285 R C 1.969 178.089 176.300 -0.300 0.000 1.134 285 R CA 1.716 57.740 56.100 -0.128 0.000 0.975 285 R CB -0.227 29.984 30.300 -0.149 0.000 0.865 285 R HN 0.283 nan 8.270 nan 0.000 0.447 286 N N 0.252 118.833 118.700 -0.198 0.000 2.142 286 N HA -0.140 4.600 4.740 0.000 0.000 0.186 286 N C 1.428 176.926 175.510 -0.020 0.000 1.023 286 N CA 1.120 54.080 53.050 -0.151 0.000 0.852 286 N CB -0.263 38.186 38.487 -0.063 0.000 0.998 286 N HN 0.213 nan 8.380 nan 0.000 0.424 287 L N 0.310 121.545 121.223 0.020 0.000 2.156 287 L HA -0.063 4.277 4.340 0.000 0.000 0.208 287 L C 2.108 179.048 176.870 0.116 0.000 1.095 287 L CA 1.627 56.506 54.840 0.066 0.000 0.770 287 L CB -0.797 41.298 42.059 0.060 0.000 0.914 287 L HN 0.243 nan 8.230 nan 0.000 0.439 288 H N -1.111 117.971 119.070 0.020 0.000 2.353 288 H HA -0.163 4.393 4.556 0.000 0.000 0.300 288 H C 1.966 177.424 175.328 0.216 0.000 1.090 288 H CA 2.269 58.362 56.048 0.076 0.000 1.327 288 H CB -0.307 29.478 29.762 0.038 0.000 1.383 288 H HN 0.593 nan 8.280 nan 0.000 0.508 289 H N -1.142 117.955 119.070 0.045 0.000 2.543 289 H HA -0.020 4.536 4.556 0.000 0.000 0.286 289 H C 1.652 177.055 175.328 0.126 0.000 1.037 289 H CA 0.781 56.895 56.048 0.109 0.000 1.250 289 H CB 0.389 30.263 29.762 0.186 0.000 1.373 289 H HN 0.397 nan 8.280 nan 0.000 0.580 290 I N -0.321 120.359 120.570 0.182 0.000 2.947 290 I HA -0.135 4.035 4.170 0.000 0.000 0.263 290 I C 1.819 177.985 176.117 0.081 0.000 1.130 290 I CA 0.272 61.651 61.300 0.131 0.000 1.448 290 I CB 0.193 38.255 38.000 0.104 0.000 1.222 290 I HN 0.150 nan 8.210 nan 0.000 0.453 291 L N 1.117 122.379 121.223 0.065 0.000 2.191 291 L HA -0.028 4.312 4.340 0.000 0.000 0.212 291 L C 1.096 177.980 176.870 0.023 0.000 1.103 291 L CA 0.910 55.783 54.840 0.054 0.000 0.769 291 L CB -1.060 41.045 42.059 0.077 0.000 0.908 291 L HN 0.539 nan 8.230 nan 0.000 0.438 292 G N 0.554 109.332 108.800 -0.037 0.000 2.370 292 G HA2 -0.195 3.765 3.960 0.000 0.000 0.295 292 G HA3 -0.195 3.765 3.960 0.000 0.000 0.295 292 G C 0.487 175.361 174.900 -0.043 0.000 1.045 292 G CA 0.136 45.190 45.100 -0.076 0.000 1.199 292 G HN 0.525 nan 8.290 nan 0.000 0.513 293 G N -0.388 108.398 108.800 -0.024 0.000 3.936 293 G HA2 0.703 4.663 3.960 0.000 0.000 0.296 293 G HA3 0.703 4.663 3.960 0.000 0.000 0.296 293 G C 0.868 175.903 174.900 0.225 0.000 1.121 293 G CA 0.877 46.055 45.100 0.129 0.000 0.899 293 G HN 1.757 nan 8.290 nan 0.000 0.542 294 A N 0.079 122.960 122.820 0.102 0.000 2.583 294 A HA 0.371 4.691 4.320 0.000 0.000 0.231 294 A C -0.018 177.606 177.584 0.068 0.000 1.065 294 A CA 0.157 52.264 52.037 0.116 0.000 0.760 294 A CB 0.441 19.430 19.000 -0.019 0.000 1.001 294 A HN 0.791 nan 8.150 nan 0.000 0.509 295 L N 2.297 123.551 121.223 0.051 0.000 2.295 295 L HA 0.311 4.651 4.340 0.000 0.000 0.285 295 L C 0.409 177.263 176.870 -0.026 0.000 1.035 295 L CA -0.445 54.397 54.840 0.004 0.000 0.806 295 L CB 1.029 43.085 42.059 -0.005 0.000 1.214 295 L HN 0.820 nan 8.230 nan 0.000 0.426 296 N N 5.404 124.084 118.700 -0.034 0.000 2.483 296 N HA 0.097 4.837 4.740 0.000 0.000 0.264 296 N C -1.904 173.583 175.510 -0.039 0.000 1.197 296 N CA -1.093 51.929 53.050 -0.047 0.000 0.927 296 N CB 1.629 40.089 38.487 -0.045 0.000 1.065 296 N HN 0.480 nan 8.380 nan 0.000 0.461 297 P HA -0.137 nan 4.420 nan 0.000 0.216 297 P C 0.806 178.105 177.300 -0.001 0.000 1.150 297 P CA 1.203 64.283 63.100 -0.033 0.000 0.843 297 P CB 0.268 31.936 31.700 -0.053 0.000 0.787 298 N N -0.762 117.929 118.700 -0.015 0.000 2.188 298 N HA -0.101 4.639 4.740 0.000 0.000 0.184 298 N C 1.678 177.211 175.510 0.039 0.000 1.018 298 N CA 1.490 54.544 53.050 0.006 0.000 0.858 298 N CB -0.520 37.953 38.487 -0.023 0.000 0.989 298 N HN 0.087 nan 8.380 nan 0.000 0.426 299 A N 1.197 124.021 122.820 0.006 0.000 1.897 299 A HA 0.090 4.410 4.320 0.000 0.000 0.215 299 A C 2.402 179.987 177.584 0.001 0.000 1.181 299 A CA 1.599 53.633 52.037 -0.005 0.000 0.620 299 A CB -0.731 18.254 19.000 -0.025 0.000 0.821 299 A HN 0.288 nan 8.150 nan 0.000 0.443 300 A N -1.366 121.458 122.820 0.006 0.000 1.948 300 A HA -0.203 4.117 4.320 0.000 0.000 0.220 300 A C 2.155 179.753 177.584 0.024 0.000 1.177 300 A CA 1.882 53.920 52.037 0.002 0.000 0.636 300 A CB -0.817 18.183 19.000 0.001 0.000 0.815 300 A HN 0.769 nan 8.150 nan 0.000 0.449 301 Y N 0.124 120.389 120.300 -0.060 0.000 2.220 301 Y HA -0.025 4.525 4.550 0.000 0.000 0.291 301 Y C 1.931 177.789 175.900 -0.069 0.000 1.129 301 Y CA 1.431 59.495 58.100 -0.060 0.000 1.161 301 Y CB -0.218 38.208 38.460 -0.056 0.000 0.997 301 Y HN 0.195 nan 8.280 nan 0.000 0.522 302 L N -0.246 120.969 121.223 -0.013 0.000 2.187 302 L HA -0.251 4.089 4.340 0.000 0.000 0.213 302 L C 2.090 178.850 176.870 -0.183 0.000 1.100 302 L CA 1.383 56.155 54.840 -0.112 0.000 0.765 302 L CB -0.418 41.617 42.059 -0.041 0.000 0.904 302 L HN 0.358 nan 8.230 nan 0.000 0.437 303 I N -0.885 119.597 120.570 -0.146 0.000 2.494 303 I HA -0.200 3.970 4.170 0.000 0.000 0.250 303 I C 2.299 178.319 176.117 -0.162 0.000 1.112 303 I CA 0.700 61.926 61.300 -0.123 0.000 1.438 303 I CB 0.047 37.995 38.000 -0.086 0.000 1.111 303 I HN 0.082 nan 8.210 nan 0.000 0.431 304 I N 0.464 120.907 120.570 -0.212 0.000 2.208 304 I HA -0.327 3.843 4.170 0.000 0.000 0.245 304 I C 2.786 178.731 176.117 -0.286 0.000 1.097 304 I CA 1.402 62.565 61.300 -0.228 0.000 1.363 304 I CB -0.375 37.483 38.000 -0.238 0.000 1.051 304 I HN 0.188 nan 8.210 nan 0.000 0.413 305 R N 0.753 120.988 120.500 -0.442 0.000 2.062 305 R HA -0.124 4.216 4.340 0.000 0.000 0.231 305 R C 2.346 178.514 176.300 -0.221 0.000 1.136 305 R CA 1.653 57.510 56.100 -0.405 0.000 0.948 305 R CB -0.680 29.285 30.300 -0.558 0.000 0.845 305 R HN 0.428 nan 8.270 nan 0.000 0.430 306 G N 0.355 109.037 108.800 -0.197 0.000 2.462 306 G HA2 -0.247 3.713 3.960 0.000 0.000 0.220 306 G HA3 -0.247 3.713 3.960 0.000 0.000 0.220 306 G C 1.353 176.284 174.900 0.051 0.000 1.121 306 G CA 0.484 45.573 45.100 -0.020 0.000 0.758 306 G HN 0.263 nan 8.290 nan 0.000 0.559 307 M N -0.061 119.523 119.600 -0.028 0.000 2.558 307 M HA 0.114 4.594 4.480 0.000 0.000 0.255 307 M C 1.998 178.300 176.300 0.003 0.000 1.113 307 M CA 0.430 55.723 55.300 -0.011 0.000 1.097 307 M CB 0.145 32.709 32.600 -0.059 0.000 1.426 307 M HN 0.027 nan 8.290 nan 0.000 0.488 308 K N 0.029 120.417 120.400 -0.020 0.000 2.360 308 K HA -0.065 4.255 4.320 0.000 0.000 0.201 308 K C 1.242 177.912 176.600 0.116 0.000 1.046 308 K CA 1.399 57.683 56.287 -0.005 0.000 0.945 308 K CB -0.337 32.133 32.500 -0.050 0.000 0.750 308 K HN 0.395 nan 8.250 nan 0.000 0.464 309 T N -2.043 112.589 114.554 0.131 0.000 3.380 309 T HA 0.158 4.508 4.350 0.000 0.000 0.289 309 T C 1.131 175.914 174.700 0.137 0.000 1.012 309 T CA -0.457 61.723 62.100 0.134 0.000 0.944 309 T CB 0.061 68.974 68.868 0.074 0.000 1.172 309 T HN -0.124 nan 8.240 nan 0.000 0.502 310 L N 3.050 124.409 121.223 0.226 0.000 1.948 310 L HA -0.067 4.273 4.340 0.000 0.000 0.212 310 L C 2.779 179.758 176.870 0.183 0.000 1.074 310 L CA 2.357 57.300 54.840 0.171 0.000 0.753 310 L CB -0.941 41.185 42.059 0.111 0.000 0.888 310 L HN 0.630 nan 8.230 nan 0.000 0.432 311 H N -0.358 118.712 119.070 -0.000 0.000 2.357 311 H HA -0.231 4.325 4.556 0.000 0.000 0.296 311 H C 2.220 177.553 175.328 0.007 0.000 1.108 311 H CA 2.295 58.341 56.048 -0.004 0.000 1.273 311 H CB -1.411 28.349 29.762 -0.002 0.000 1.367 311 H HN 0.436 nan 8.280 nan 0.000 0.498 312 L N 0.280 121.177 121.223 -0.544 0.000 1.994 312 L HA -0.144 4.196 4.340 0.000 0.000 0.208 312 L C 3.209 180.005 176.870 -0.122 0.000 1.071 312 L CA 1.653 56.271 54.840 -0.370 0.000 0.745 312 L CB -0.446 41.384 42.059 -0.382 0.000 0.892 312 L HN 0.217 nan 8.230 nan 0.000 0.431 313 R N -0.419 120.047 120.500 -0.056 0.000 2.070 313 R HA -0.142 4.198 4.340 0.000 0.000 0.232 313 R C 2.235 178.570 176.300 0.057 0.000 1.138 313 R CA 1.529 57.641 56.100 0.021 0.000 0.936 313 R CB -0.695 29.636 30.300 0.052 0.000 0.839 313 R HN 0.152 nan 8.270 nan 0.000 0.429 314 V N 1.401 121.347 119.914 0.054 0.000 2.231 314 V HA -0.356 3.764 4.120 0.000 0.000 0.250 314 V C 2.424 178.525 176.094 0.013 0.000 1.058 314 V CA 2.017 64.331 62.300 0.023 0.000 1.022 314 V CB -0.734 31.072 31.823 -0.028 0.000 0.640 314 V HN 0.413 nan 8.190 nan 0.000 0.445 315 Q N -0.628 119.169 119.800 -0.004 0.000 2.012 315 Q HA -0.400 3.940 4.340 0.000 0.000 0.211 315 Q C 2.424 178.420 176.000 -0.007 0.000 1.009 315 Q CA 2.788 58.583 55.803 -0.013 0.000 0.866 315 Q CB -0.283 28.439 28.738 -0.028 0.000 0.945 315 Q HN 0.724 nan 8.270 nan 0.000 0.414 316 Q N 0.174 119.974 119.800 -0.000 0.000 2.096 316 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 316 Q C 1.860 177.878 176.000 0.030 0.000 0.982 316 Q CA 1.986 57.794 55.803 0.007 0.000 0.850 316 Q CB -0.001 28.751 28.738 0.023 0.000 0.901 316 Q HN 0.408 nan 8.270 nan 0.000 0.422 317 Q N -0.481 119.371 119.800 0.087 0.000 2.119 317 Q HA -0.120 4.220 4.340 0.000 0.000 0.201 317 Q C 1.861 177.930 176.000 0.115 0.000 0.972 317 Q CA 1.167 57.067 55.803 0.161 0.000 0.847 317 Q CB -0.164 28.743 28.738 0.282 0.000 0.903 317 Q HN 0.431 nan 8.270 nan 0.000 0.433 318 N N 0.474 119.221 118.700 0.077 0.000 2.104 318 N HA -0.099 4.641 4.740 0.000 0.000 0.190 318 N C 1.791 177.322 175.510 0.035 0.000 1.024 318 N CA 1.413 54.517 53.050 0.090 0.000 0.853 318 N CB -0.163 38.346 38.487 0.037 0.000 1.008 318 N HN 0.093 nan 8.380 nan 0.000 0.424 319 S N -0.205 115.463 115.700 -0.053 0.000 2.329 319 S HA -0.062 4.408 4.470 0.000 0.000 0.215 319 S C 2.031 176.432 174.600 -0.330 0.000 1.031 319 S CA 1.454 59.557 58.200 -0.161 0.000 0.985 319 S CB -0.801 62.295 63.200 -0.173 0.000 0.917 319 S HN 0.355 nan 8.310 nan 0.000 0.441 320 T N 2.806 117.152 114.554 -0.346 0.000 2.685 320 T HA -0.183 4.167 4.350 0.000 0.000 0.268 320 T C 2.041 176.319 174.700 -0.704 0.000 1.034 320 T CA 1.440 63.236 62.100 -0.506 0.000 1.149 320 T CB -0.632 68.098 68.868 -0.230 0.000 0.860 320 T HN 0.469 nan 8.240 nan 0.000 0.449 321 A N 1.206 123.714 122.820 -0.520 0.000 1.841 321 A HA 0.008 4.329 4.320 0.000 0.000 0.214 321 A C 2.256 179.426 177.584 -0.691 0.000 1.195 321 A CA 1.468 53.160 52.037 -0.574 0.000 0.611 321 A CB -0.945 18.007 19.000 -0.080 0.000 0.835 321 A HN 0.396 nan 8.150 nan 0.000 0.443 322 L N 0.131 121.072 121.223 -0.469 0.000 1.970 322 L HA -0.204 4.136 4.340 0.000 0.000 0.212 322 L C 2.543 179.206 176.870 -0.345 0.000 1.071 322 L CA 2.220 56.844 54.840 -0.359 0.000 0.751 322 L CB -0.695 41.362 42.059 -0.002 0.000 0.889 322 L HN 0.371 nan 8.230 nan 0.000 0.432 323 R N -1.328 118.951 120.500 -0.368 0.000 2.080 323 R HA -0.177 4.163 4.340 0.000 0.000 0.236 323 R C 2.158 178.316 176.300 -0.237 0.000 1.137 323 R CA 1.760 57.658 56.100 -0.338 0.000 0.943 323 R CB -0.617 29.308 30.300 -0.624 0.000 0.846 323 R HN 0.369 nan 8.270 nan 0.000 0.431 324 M N 0.291 119.707 119.600 -0.307 0.000 2.279 324 M HA -0.091 4.389 4.480 0.000 0.000 0.264 324 M C 2.329 178.494 176.300 -0.225 0.000 1.062 324 M CA 1.298 56.470 55.300 -0.213 0.000 1.099 324 M CB -1.006 31.302 32.600 -0.486 0.000 1.394 324 M HN 0.208 nan 8.290 nan 0.000 0.426 325 A N 0.265 122.904 122.820 -0.302 0.000 1.845 325 A HA -0.181 4.139 4.320 0.000 0.000 0.215 325 A C 2.054 179.542 177.584 -0.160 0.000 1.195 325 A CA 1.736 53.631 52.037 -0.237 0.000 0.616 325 A CB -0.713 18.061 19.000 -0.377 0.000 0.832 325 A HN 0.539 nan 8.150 nan 0.000 0.443 326 E N -0.157 119.953 120.200 -0.149 0.000 2.033 326 E HA -0.229 4.121 4.350 0.000 0.000 0.199 326 E C 1.947 178.495 176.600 -0.086 0.000 1.011 326 E CA 1.553 57.890 56.400 -0.104 0.000 0.815 326 E CB -0.473 29.172 29.700 -0.091 0.000 0.755 326 E HN 0.675 nan 8.360 nan 0.000 0.451 327 I N 1.047 121.574 120.570 -0.073 0.000 2.145 327 I HA -0.334 3.836 4.170 0.000 0.000 0.244 327 I C 2.521 178.605 176.117 -0.055 0.000 1.075 327 I CA 1.214 62.488 61.300 -0.043 0.000 1.332 327 I CB -0.347 37.646 38.000 -0.013 0.000 1.033 327 I HN 0.141 nan 8.210 nan 0.000 0.410 328 L N 0.269 121.415 121.223 -0.129 0.000 2.056 328 L HA -0.230 4.110 4.340 0.000 0.000 0.207 328 L C 2.636 179.433 176.870 -0.122 0.000 1.078 328 L CA 1.516 56.231 54.840 -0.208 0.000 0.749 328 L CB -0.514 41.301 42.059 -0.407 0.000 0.901 328 L HN 0.289 nan 8.230 nan 0.000 0.433 329 E N 0.418 120.554 120.200 -0.108 0.000 2.085 329 E HA -0.261 4.089 4.350 0.000 0.000 0.194 329 E C 2.074 178.632 176.600 -0.071 0.000 0.994 329 E CA 1.469 57.811 56.400 -0.095 0.000 0.801 329 E CB -0.049 29.588 29.700 -0.105 0.000 0.743 329 E HN 0.440 nan 8.360 nan 0.000 0.453 330 A N 0.479 123.265 122.820 -0.057 0.000 2.119 330 A HA -0.092 4.228 4.320 0.000 0.000 0.217 330 A C 0.992 178.549 177.584 -0.045 0.000 1.153 330 A CA 0.290 52.294 52.037 -0.055 0.000 0.692 330 A CB -0.523 18.442 19.000 -0.058 0.000 0.799 330 A HN 0.402 nan 8.150 nan 0.000 0.458 331 H N 0.829 119.836 119.070 -0.104 0.000 2.928 331 H HA 0.076 4.632 4.556 0.000 0.000 0.338 331 H C -1.475 173.803 175.328 -0.084 0.000 1.047 331 H CA -0.774 55.214 56.048 -0.100 0.000 1.435 331 H CB 1.252 30.932 29.762 -0.136 0.000 1.428 331 H HN 0.143 nan 8.280 nan 0.000 0.590 332 P HA -0.037 nan 4.420 nan 0.000 0.225 332 P C 0.719 178.077 177.300 0.096 0.000 1.156 332 P CA 0.975 64.059 63.100 -0.027 0.000 0.787 332 P CB 0.457 32.091 31.700 -0.110 0.000 0.802 333 K N -0.595 119.997 120.400 0.319 0.000 2.404 333 K HA 0.148 4.468 4.320 0.000 0.000 0.194 333 K C 0.123 176.750 176.600 0.045 0.000 1.023 333 K CA 0.125 56.509 56.287 0.162 0.000 1.094 333 K CB 0.284 32.863 32.500 0.131 0.000 0.841 333 K HN -0.054 nan 8.250 nan 0.000 0.523 334 V N 1.517 121.467 119.914 0.061 0.000 2.318 334 V HA 0.219 4.339 4.120 0.000 0.000 0.271 334 V C 1.036 177.160 176.094 0.050 0.000 1.030 334 V CA -0.431 61.879 62.300 0.016 0.000 0.844 334 V CB 1.199 32.979 31.823 -0.071 0.000 1.015 334 V HN 0.176 nan 8.190 nan 0.000 0.460 335 R N 2.361 122.914 120.500 0.087 0.000 2.066 335 R HA -0.031 4.309 4.340 0.000 0.000 0.232 335 R C 0.700 177.055 176.300 0.092 0.000 1.131 335 R CA 1.216 57.369 56.100 0.087 0.000 0.955 335 R CB 0.183 30.552 30.300 0.115 0.000 0.851 335 R HN 0.749 nan 8.270 nan 0.000 0.432 336 H N -1.380 117.707 119.070 0.029 0.000 2.961 336 H HA 0.409 4.965 4.556 0.000 0.000 0.371 336 H C -1.748 173.543 175.328 -0.062 0.000 1.190 336 H CA -0.687 55.311 56.048 -0.084 0.000 1.138 336 H CB 2.111 31.776 29.762 -0.161 0.000 1.816 336 H HN -0.101 nan 8.280 nan 0.000 0.551 337 V N 4.438 124.348 119.914 -0.007 0.000 2.623 337 V HA 0.240 4.360 4.120 0.000 0.000 0.304 337 V C -1.282 174.848 176.094 0.060 0.000 1.054 337 V CA -0.651 61.724 62.300 0.124 0.000 0.882 337 V CB 1.570 33.427 31.823 0.056 0.000 1.002 337 V HN 0.565 nan 8.190 nan 0.000 0.424 338 Y N 4.840 125.415 120.300 0.459 0.000 2.331 338 Y HA 0.734 5.284 4.550 0.000 0.000 0.338 338 Y C -0.558 175.601 175.900 0.432 0.000 0.976 338 Y CA -0.740 57.630 58.100 0.449 0.000 1.137 338 Y CB 1.355 40.067 38.460 0.420 0.000 1.172 338 Y HN 0.637 nan 8.280 nan 0.000 0.478 339 Y N 5.193 125.671 120.300 0.297 0.000 2.314 339 Y HA 0.274 4.824 4.550 0.000 0.000 0.317 339 Y C -2.513 173.219 175.900 -0.280 0.000 1.234 339 Y CA -2.611 55.506 58.100 0.029 0.000 1.111 339 Y CB 2.053 40.534 38.460 0.035 0.000 1.283 339 Y HN 0.265 nan 8.280 nan 0.000 0.418 340 P HA -0.111 nan 4.420 nan 0.000 0.218 340 P C 1.419 178.079 177.300 -1.067 0.000 1.146 340 P CA 2.399 64.883 63.100 -1.027 0.000 0.813 340 P CB 0.263 31.582 31.700 -0.635 0.000 0.778 341 G N -0.705 107.249 108.800 -1.410 0.000 2.422 341 G HA2 -0.109 3.851 3.960 0.000 0.000 0.218 341 G HA3 -0.109 3.851 3.960 0.000 0.000 0.218 341 G C 0.597 175.139 174.900 -0.597 0.000 1.140 341 G CA 0.177 44.527 45.100 -1.250 0.000 0.775 341 G HN 0.217 nan 8.290 nan 0.000 0.545 342 L N 0.288 121.318 121.223 -0.321 0.000 2.464 342 L HA 0.117 4.457 4.340 0.000 0.000 0.264 342 L C 1.681 178.145 176.870 -0.678 0.000 1.199 342 L CA -0.382 54.264 54.840 -0.324 0.000 0.818 342 L CB 0.663 42.667 42.059 -0.091 0.000 1.102 342 L HN 0.143 nan 8.230 nan 0.000 0.473 343 Q N 0.474 119.963 119.800 -0.518 0.000 2.378 343 Q HA -0.054 4.286 4.340 0.000 0.000 0.205 343 Q C 1.718 177.642 176.000 -0.126 0.000 0.954 343 Q CA 1.045 56.601 55.803 -0.412 0.000 0.901 343 Q CB 0.222 28.872 28.738 -0.146 0.000 0.981 343 Q HN 0.816 nan 8.270 nan 0.000 0.483 344 S N -0.279 115.355 115.700 -0.111 0.000 2.603 344 S HA -0.016 4.454 4.470 0.000 0.000 0.220 344 S C 0.577 175.194 174.600 0.029 0.000 0.967 344 S CA -0.111 58.058 58.200 -0.052 0.000 0.920 344 S CB -0.187 62.940 63.200 -0.122 0.000 0.773 344 S HN 0.310 nan 8.310 nan 0.000 0.529 345 H N 2.729 121.785 119.070 -0.024 0.000 2.690 345 H HA 0.192 4.748 4.556 0.000 0.000 0.314 345 H C -1.897 173.505 175.328 0.124 0.000 1.069 345 H CA -1.699 54.386 56.048 0.061 0.000 1.436 345 H CB 1.366 31.140 29.762 0.020 0.000 1.462 345 H HN -0.057 nan 8.280 nan 0.000 0.511 346 P HA -0.212 nan 4.420 nan 0.000 0.217 346 P C 0.316 177.707 177.300 0.151 0.000 1.158 346 P CA 1.596 64.657 63.100 -0.065 0.000 0.887 346 P CB 0.291 31.880 31.700 -0.185 0.000 0.792 347 E N -2.116 118.201 120.200 0.195 0.000 2.651 347 E HA 0.032 4.382 4.350 0.000 0.000 0.213 347 E C 0.934 177.589 176.600 0.091 0.000 1.028 347 E CA -0.270 56.179 56.400 0.081 0.000 1.183 347 E CB -0.870 28.846 29.700 0.025 0.000 1.188 347 E HN 0.385 nan 8.360 nan 0.000 0.444 348 H N 2.908 122.096 119.070 0.197 0.000 2.387 348 H HA -0.180 4.376 4.556 0.000 0.000 0.299 348 H C 1.995 177.352 175.328 0.049 0.000 1.099 348 H CA 2.532 58.627 56.048 0.079 0.000 1.315 348 H CB -0.045 29.774 29.762 0.094 0.000 1.380 348 H HN 0.410 nan 8.280 nan 0.000 0.513 349 H N -0.782 118.220 119.070 -0.112 0.000 2.423 349 H HA -0.061 4.495 4.556 0.000 0.000 0.297 349 H C 2.321 177.601 175.328 -0.079 0.000 1.075 349 H CA 1.428 57.377 56.048 -0.164 0.000 1.342 349 H CB -0.713 29.013 29.762 -0.061 0.000 1.395 349 H HN 0.453 nan 8.280 nan 0.000 0.530 350 I N 1.401 121.621 120.570 -0.584 0.000 2.193 350 I HA -0.140 4.030 4.170 0.000 0.000 0.240 350 I C 3.080 179.125 176.117 -0.120 0.000 1.084 350 I CA 0.970 62.080 61.300 -0.316 0.000 1.365 350 I CB -0.456 37.344 38.000 -0.333 0.000 1.064 350 I HN 0.288 nan 8.210 nan 0.000 0.410 351 A N 0.690 123.468 122.820 -0.071 0.000 1.892 351 A HA -0.285 4.035 4.320 0.000 0.000 0.218 351 A C 2.361 180.052 177.584 0.180 0.000 1.188 351 A CA 1.920 54.012 52.037 0.091 0.000 0.631 351 A CB -0.609 18.478 19.000 0.145 0.000 0.822 351 A HN 0.314 nan 8.150 nan 0.000 0.447 352 K N -0.477 119.979 120.400 0.093 0.000 2.362 352 K HA -0.130 4.190 4.320 0.000 0.000 0.200 352 K C 2.049 178.664 176.600 0.023 0.000 1.046 352 K CA 1.468 57.811 56.287 0.093 0.000 0.952 352 K CB -0.059 32.371 32.500 -0.117 0.000 0.753 352 K HN 0.619 nan 8.250 nan 0.000 0.466 353 K N 0.600 120.995 120.400 -0.009 0.000 2.242 353 K HA -0.081 4.239 4.320 0.000 0.000 0.200 353 K C 1.492 178.083 176.600 -0.015 0.000 1.050 353 K CA 0.744 57.025 56.287 -0.011 0.000 0.981 353 K CB 0.284 32.778 32.500 -0.010 0.000 0.795 353 K HN 0.152 nan 8.250 nan 0.000 0.477 354 Q N 0.077 119.865 119.800 -0.020 0.000 2.194 354 Q HA 0.281 4.621 4.340 0.000 0.000 0.214 354 Q C -0.044 175.928 176.000 -0.047 0.000 0.838 354 Q CA -0.313 55.475 55.803 -0.027 0.000 0.972 354 Q CB 0.513 29.238 28.738 -0.021 0.000 1.131 354 Q HN 0.127 nan 8.270 nan 0.000 0.498 355 M N 0.752 120.310 119.600 -0.070 0.000 2.591 355 M HA 0.299 4.779 4.480 0.000 0.000 0.306 355 M C 0.139 176.284 176.300 -0.258 0.000 1.190 355 M CA -0.398 54.803 55.300 -0.165 0.000 0.889 355 M CB 2.485 34.963 32.600 -0.203 0.000 1.728 355 M HN 0.160 nan 8.290 nan 0.000 0.458 356 T N -2.296 112.079 114.554 -0.299 0.000 2.990 356 T HA 0.417 4.767 4.350 0.000 0.000 0.250 356 T C 0.477 174.914 174.700 -0.439 0.000 1.041 356 T CA 0.275 62.207 62.100 -0.281 0.000 1.010 356 T CB 0.324 69.096 68.868 -0.159 0.000 1.003 356 T HN 0.793 nan 8.240 nan 0.000 0.499 357 G N -0.153 108.289 108.800 -0.595 0.000 2.766 357 G HA2 0.575 4.535 3.960 0.000 0.000 0.288 357 G HA3 0.575 4.535 3.960 0.000 0.000 0.288 357 G C -1.194 173.149 174.900 -0.928 0.000 1.408 357 G CA -0.944 43.777 45.100 -0.632 0.000 0.852 357 G HN 0.117 nan 8.290 nan 0.000 0.487 358 F N 0.570 120.505 119.950 -0.026 0.000 2.815 358 F HA 0.521 5.048 4.527 0.000 0.000 0.335 358 F C 1.140 176.909 175.800 -0.051 0.000 1.179 358 F CA -0.268 57.632 58.000 -0.167 0.000 1.204 358 F CB 0.755 39.489 39.000 -0.443 0.000 1.050 358 F HN 1.069 nan 8.300 nan 0.000 0.510 359 G N 0.542 109.418 108.800 0.127 0.000 2.880 359 G HA2 -0.023 3.937 3.960 0.000 0.000 0.617 359 G HA3 -0.023 3.937 3.960 0.000 0.000 0.617 359 G C 0.881 176.024 174.900 0.404 0.000 1.493 359 G CA -0.345 44.857 45.100 0.169 0.000 0.916 359 G HN 0.723 nan 8.290 nan 0.000 0.553 360 G N -0.325 108.754 108.800 0.465 0.000 3.189 360 G HA2 0.649 4.609 3.960 0.000 0.000 0.225 360 G HA3 0.649 4.609 3.960 0.000 0.000 0.225 360 G C 0.702 176.021 174.900 0.698 0.000 1.159 360 G CA 1.231 46.675 45.100 0.574 0.000 0.763 360 G HN 1.884 nan 8.290 nan 0.000 0.549 361 A N 0.308 123.528 122.820 0.667 0.000 2.301 361 A HA 0.705 5.025 4.320 0.000 0.000 0.298 361 A C -0.832 177.071 177.584 0.533 0.000 1.185 361 A CA -0.299 52.056 52.037 0.530 0.000 0.830 361 A CB 1.425 20.681 19.000 0.427 0.000 1.112 361 A HN 0.251 nan 8.150 nan 0.000 0.508 362 V N 2.206 122.426 119.914 0.509 0.000 2.638 362 V HA 0.529 4.649 4.120 0.000 0.000 0.306 362 V C -0.012 176.371 176.094 0.482 0.000 1.052 362 V CA -0.434 62.184 62.300 0.531 0.000 0.885 362 V CB 2.099 34.266 31.823 0.573 0.000 0.999 362 V HN 0.903 nan 8.190 nan 0.000 0.424 363 S N 4.482 120.459 115.700 0.461 0.000 2.503 363 S HA 0.954 5.424 4.470 0.000 0.000 0.301 363 S C -0.922 174.059 174.600 0.635 0.000 1.087 363 S CA -0.490 57.922 58.200 0.353 0.000 1.042 363 S CB 1.487 64.768 63.200 0.135 0.000 1.043 363 S HN 0.706 nan 8.310 nan 0.000 0.489 364 F N -0.627 119.560 119.950 0.395 0.000 2.693 364 F HA 0.645 5.172 4.527 0.000 0.000 0.309 364 F C -1.080 174.906 175.800 0.311 0.000 1.129 364 F CA -1.131 57.093 58.000 0.372 0.000 0.948 364 F CB 0.940 40.066 39.000 0.209 0.000 1.315 364 F HN 0.378 nan 8.300 nan 0.000 0.447 365 E N 1.709 122.175 120.200 0.444 0.000 2.179 365 E HA 0.595 4.945 4.350 0.000 0.000 0.275 365 E C -1.104 175.655 176.600 0.266 0.000 0.945 365 E CA -1.204 55.364 56.400 0.280 0.000 0.792 365 E CB 2.915 32.787 29.700 0.287 0.000 1.125 365 E HN 0.463 nan 8.360 nan 0.000 0.397 366 V N 1.729 121.744 119.914 0.169 0.000 2.863 366 V HA 0.014 4.134 4.120 0.000 0.000 0.307 366 V C 0.302 176.444 176.094 0.080 0.000 1.061 366 V CA -0.448 61.912 62.300 0.101 0.000 1.024 366 V CB 1.516 33.361 31.823 0.038 0.000 1.049 366 V HN 0.687 nan 8.190 nan 0.000 0.471 367 D N 2.133 122.563 120.400 0.049 0.000 2.608 367 D HA 0.459 5.099 4.640 0.000 0.000 0.224 367 D C 0.288 176.618 176.300 0.050 0.000 1.123 367 D CA 0.852 54.883 54.000 0.052 0.000 1.030 367 D CB -0.195 40.631 40.800 0.043 0.000 1.093 367 D HN 0.762 nan 8.370 nan 0.000 0.497 368 G N 1.356 110.192 108.800 0.060 0.000 2.529 368 G HA2 0.287 4.247 3.960 0.000 0.000 0.238 368 G HA3 0.287 4.247 3.960 0.000 0.000 0.238 368 G C -1.286 173.654 174.900 0.067 0.000 1.207 368 G CA -0.478 44.658 45.100 0.060 0.000 0.928 368 G HN 0.316 nan 8.290 nan 0.000 0.495 369 D N -0.854 119.588 120.400 0.070 0.000 2.654 369 D HA 0.347 4.987 4.640 0.000 0.000 0.255 369 D C 1.489 177.839 176.300 0.084 0.000 1.101 369 D CA -0.802 53.242 54.000 0.075 0.000 1.116 369 D CB 1.003 41.844 40.800 0.068 0.000 1.348 369 D HN 0.364 nan 8.370 nan 0.000 0.609 370 L N -0.231 121.050 121.223 0.096 0.000 2.010 370 L HA -0.199 4.141 4.340 0.000 0.000 0.219 370 L C 2.061 178.979 176.870 0.080 0.000 1.077 370 L CA 1.650 56.553 54.840 0.104 0.000 0.773 370 L CB -0.677 41.475 42.059 0.154 0.000 0.892 370 L HN 0.450 nan 8.230 nan 0.000 0.436 371 L N -0.483 120.787 121.223 0.078 0.000 2.017 371 L HA -0.224 4.116 4.340 0.000 0.000 0.208 371 L C 2.579 179.488 176.870 0.065 0.000 1.073 371 L CA 2.194 57.071 54.840 0.062 0.000 0.745 371 L CB -1.345 40.751 42.059 0.061 0.000 0.894 371 L HN 0.338 nan 8.230 nan 0.000 0.432 372 T N -0.922 113.677 114.554 0.075 0.000 2.737 372 T HA -0.149 4.201 4.350 0.000 0.000 0.265 372 T C 1.797 176.569 174.700 0.120 0.000 1.038 372 T CA 1.846 63.998 62.100 0.086 0.000 1.144 372 T CB -0.083 68.831 68.868 0.077 0.000 0.866 372 T HN 0.352 nan 8.240 nan 0.000 0.434 373 T N 1.991 116.617 114.554 0.121 0.000 2.759 373 T HA -0.101 4.249 4.350 0.000 0.000 0.269 373 T C 2.281 177.092 174.700 0.186 0.000 1.042 373 T CA 1.243 63.444 62.100 0.169 0.000 1.140 373 T CB -0.507 68.436 68.868 0.126 0.000 0.864 373 T HN 0.425 nan 8.240 nan 0.000 0.455 374 A N 1.483 124.361 122.820 0.097 0.000 1.902 374 A HA -0.090 4.230 4.320 0.000 0.000 0.217 374 A C 2.227 179.840 177.584 0.049 0.000 1.181 374 A CA 1.632 53.694 52.037 0.041 0.000 0.623 374 A CB -0.522 18.475 19.000 -0.005 0.000 0.818 374 A HN 0.403 nan 8.150 nan 0.000 0.443 375 K N -1.337 119.111 120.400 0.080 0.000 2.211 375 K HA -0.194 4.126 4.320 0.000 0.000 0.204 375 K C 1.720 178.394 176.600 0.123 0.000 1.047 375 K CA 1.704 58.039 56.287 0.080 0.000 0.935 375 K CB -0.303 32.249 32.500 0.088 0.000 0.728 375 K HN 0.514 nan 8.250 nan 0.000 0.452 376 F N 1.138 121.110 119.950 0.037 0.000 2.098 376 F HA -0.169 4.358 4.527 0.000 0.000 0.294 376 F C 1.944 177.778 175.800 0.057 0.000 1.107 376 F CA 1.545 59.578 58.000 0.055 0.000 1.234 376 F CB -0.875 38.176 39.000 0.084 0.000 1.002 376 F HN -0.127 nan 8.300 nan 0.000 0.472 377 V N -0.434 119.250 119.914 -0.384 0.000 2.407 377 V HA -0.218 3.902 4.120 0.000 0.000 0.248 377 V C 1.873 177.797 176.094 -0.285 0.000 1.055 377 V CA 2.518 64.529 62.300 -0.483 0.000 1.049 377 V CB -1.062 30.620 31.823 -0.234 0.000 0.662 377 V HN 0.265 nan 8.190 nan 0.000 0.455 378 D N 0.989 121.297 120.400 -0.154 0.000 2.263 378 D HA 0.019 4.659 4.640 0.000 0.000 0.208 378 D C 2.168 178.410 176.300 -0.098 0.000 0.971 378 D CA 1.632 55.570 54.000 -0.103 0.000 0.867 378 D CB -0.189 40.579 40.800 -0.053 0.000 0.929 378 D HN 0.649 nan 8.370 nan 0.000 0.492 379 A N 0.143 122.898 122.820 -0.107 0.000 1.930 379 A HA 0.054 4.374 4.320 0.000 0.000 0.215 379 A C 1.172 178.698 177.584 -0.097 0.000 1.176 379 A CA 0.096 52.093 52.037 -0.066 0.000 0.632 379 A CB -0.468 18.533 19.000 0.001 0.000 0.819 379 A HN 0.170 nan 8.150 nan 0.000 0.445 380 L N -0.222 120.890 121.223 -0.186 0.000 2.536 380 L HA -0.057 4.283 4.340 0.000 0.000 0.294 380 L C 1.351 178.154 176.870 -0.111 0.000 1.257 380 L CA 0.349 55.101 54.840 -0.147 0.000 0.850 380 L CB 0.210 42.146 42.059 -0.205 0.000 1.105 380 L HN 0.320 nan 8.230 nan 0.000 0.517 381 K N 1.717 122.068 120.400 -0.082 0.000 2.474 381 K HA 0.236 4.556 4.320 0.000 0.000 0.202 381 K C 1.590 178.109 176.600 -0.135 0.000 1.248 381 K CA 0.233 56.461 56.287 -0.099 0.000 0.946 381 K CB 0.584 33.047 32.500 -0.063 0.000 1.102 381 K HN 0.481 nan 8.250 nan 0.000 0.541 382 I N 2.654 123.168 120.570 -0.093 0.000 2.296 382 I HA -0.024 4.146 4.170 0.000 0.000 0.242 382 I C -1.455 174.543 176.117 -0.198 0.000 1.087 382 I CA -0.033 61.204 61.300 -0.105 0.000 1.393 382 I CB -0.863 37.144 38.000 0.012 0.000 1.093 382 I HN 0.003 nan 8.210 nan 0.000 0.421 383 P HA 0.024 nan 4.420 nan 0.000 0.274 383 P C -1.360 175.775 177.300 -0.275 0.000 1.231 383 P CA 0.292 63.264 63.100 -0.214 0.000 0.790 383 P CB 0.384 31.871 31.700 -0.354 0.000 0.951 384 Y N 0.411 120.620 120.300 -0.153 0.000 2.310 384 Y HA 0.298 4.848 4.550 0.000 0.000 0.326 384 Y C 1.138 176.941 175.900 -0.162 0.000 1.151 384 Y CA -0.380 57.643 58.100 -0.130 0.000 1.195 384 Y CB 0.661 39.061 38.460 -0.100 0.000 1.210 384 Y HN 0.134 nan 8.280 nan 0.000 0.483 385 I N 3.886 124.469 120.570 0.023 0.000 2.278 385 I HA 0.476 4.646 4.170 0.000 0.000 0.296 385 I C 0.118 176.219 176.117 -0.027 0.000 1.121 385 I CA 0.191 61.460 61.300 -0.051 0.000 1.267 385 I CB -0.514 37.444 38.000 -0.071 0.000 1.447 385 I HN 0.670 nan 8.210 nan 0.000 0.509 386 A N 8.061 130.856 122.820 -0.042 0.000 2.540 386 A HA 0.836 5.156 4.320 0.000 0.000 0.291 386 A C -2.892 174.670 177.584 -0.037 0.000 1.083 386 A CA -1.013 50.998 52.037 -0.043 0.000 0.650 386 A CB 1.258 20.225 19.000 -0.054 0.000 1.292 386 A HN 0.338 nan 8.150 nan 0.000 0.435 387 P HA 0.598 nan 4.420 nan 0.000 0.302 387 P C 0.309 177.608 177.300 -0.002 0.000 1.307 387 P CA 0.647 63.753 63.100 0.009 0.000 0.754 387 P CB 0.825 32.532 31.700 0.011 0.000 1.298 388 S N -2.206 113.513 115.700 0.032 0.000 3.918 388 S HA 0.016 4.486 4.470 0.000 0.000 0.653 388 S C -0.969 173.640 174.600 0.015 0.000 1.661 388 S CA 0.520 58.651 58.200 -0.115 0.000 1.805 388 S CB -1.582 61.488 63.200 -0.216 0.000 0.331 388 S HN 0.698 nan 8.310 nan 0.000 1.611 389 F N -2.493 117.325 119.950 -0.221 0.000 2.878 389 F HA 0.640 5.167 4.527 0.000 0.000 0.322 389 F C 0.807 176.300 175.800 -0.511 0.000 1.154 389 F CA -0.015 57.826 58.000 -0.265 0.000 0.896 389 F CB 0.732 39.633 39.000 -0.164 0.000 1.313 389 F HN 1.823 nan 8.300 nan 0.000 0.451 390 G N -0.475 108.059 108.800 -0.443 0.000 2.179 390 G HA2 0.247 4.207 3.960 0.000 0.000 0.220 390 G HA3 0.247 4.207 3.960 0.000 0.000 0.220 390 G C 0.243 174.888 174.900 -0.424 0.000 0.990 390 G CA -0.090 44.376 45.100 -1.057 0.000 0.646 390 G HN 1.721 nan 8.290 nan 0.000 0.517 391 G N -1.254 107.403 108.800 -0.238 0.000 2.502 391 G HA2 0.456 4.416 3.960 0.000 0.000 0.305 391 G HA3 0.456 4.416 3.960 0.000 0.000 0.305 391 G C 1.300 176.157 174.900 -0.072 0.000 1.190 391 G CA 0.383 45.392 45.100 -0.152 0.000 0.933 391 G HN 0.641 nan 8.290 nan 0.000 0.503 392 C N -0.427 118.801 119.300 -0.120 0.000 2.411 392 C HA -0.002 4.458 4.460 0.000 0.000 0.279 392 C C 1.257 176.266 174.990 0.031 0.000 1.288 392 C CA 0.495 59.476 59.018 -0.061 0.000 1.764 392 C CB -1.020 26.640 27.740 -0.134 0.000 1.974 392 C HN 0.658 nan 8.230 nan 0.000 0.498 393 E N 0.982 121.205 120.200 0.038 0.000 2.331 393 E HA 0.302 4.652 4.350 0.000 0.000 0.272 393 E C 0.041 176.706 176.600 0.109 0.000 1.036 393 E CA 0.178 56.647 56.400 0.114 0.000 0.864 393 E CB 0.525 30.335 29.700 0.183 0.000 1.035 393 E HN 0.185 nan 8.360 nan 0.000 0.408 394 S N 1.681 117.453 115.700 0.119 0.000 2.584 394 S HA 0.487 4.957 4.470 0.000 0.000 0.273 394 S C 0.024 174.587 174.600 -0.062 0.000 1.311 394 S CA -0.474 57.762 58.200 0.060 0.000 1.034 394 S CB 0.274 63.556 63.200 0.137 0.000 0.939 394 S HN 0.304 nan 8.310 nan 0.000 0.513 395 I N 1.914 122.348 120.570 -0.226 0.000 2.828 395 I HA 0.607 4.777 4.170 0.000 0.000 0.302 395 I C -1.041 174.749 176.117 -0.546 0.000 1.101 395 I CA -1.035 60.111 61.300 -0.256 0.000 1.031 395 I CB 2.179 40.120 38.000 -0.097 0.000 1.231 395 I HN 0.312 nan 8.210 nan 0.000 0.427 396 V N 0.846 120.503 119.914 -0.429 0.000 3.049 396 V HA 0.798 4.918 4.120 0.000 0.000 0.309 396 V C -1.461 174.503 176.094 -0.216 0.000 1.148 396 V CA -0.547 61.492 62.300 -0.435 0.000 0.990 396 V CB 2.223 33.750 31.823 -0.494 0.000 1.039 396 V HN 0.916 nan 8.190 nan 0.000 0.430 397 D N 1.349 121.654 120.400 -0.158 0.000 2.694 397 D HA 0.215 4.855 4.640 0.000 0.000 0.260 397 D C -1.441 174.812 176.300 -0.078 0.000 1.250 397 D CA -0.606 53.334 54.000 -0.100 0.000 0.763 397 D CB 2.253 43.016 40.800 -0.063 0.000 1.311 397 D HN 0.563 nan 8.370 nan 0.000 0.420 398 Q N 0.782 120.547 119.800 -0.059 0.000 2.506 398 Q HA 0.317 4.657 4.340 0.000 0.000 0.242 398 Q C -1.815 174.192 176.000 0.011 0.000 1.060 398 Q CA -1.890 53.892 55.803 -0.034 0.000 0.826 398 Q CB 1.775 30.492 28.738 -0.034 0.000 1.169 398 Q HN 0.192 nan 8.270 nan 0.000 0.521 399 P HA -0.340 nan 4.420 nan 0.000 0.222 399 P C 0.871 178.324 177.300 0.256 0.000 1.154 399 P CA 1.831 65.007 63.100 0.126 0.000 0.874 399 P CB 0.291 32.020 31.700 0.049 0.000 0.787 400 A N -1.151 121.769 122.820 0.168 0.000 1.883 400 A HA -0.202 4.118 4.320 0.000 0.000 0.217 400 A C 2.205 180.025 177.584 0.393 0.000 1.186 400 A CA 1.914 54.106 52.037 0.260 0.000 0.624 400 A CB -1.449 17.675 19.000 0.205 0.000 0.822 400 A HN 0.189 nan 8.150 nan 0.000 0.444 401 I N -1.830 118.843 120.570 0.172 0.000 2.494 401 I HA -0.112 4.058 4.170 0.000 0.000 0.250 401 I C 2.635 178.751 176.117 -0.002 0.000 1.112 401 I CA 0.607 61.871 61.300 -0.060 0.000 1.438 401 I CB -0.301 37.438 38.000 -0.436 0.000 1.111 401 I HN 0.205 nan 8.210 nan 0.000 0.431 402 M N 0.600 120.208 119.600 0.014 0.000 2.132 402 M HA -0.098 4.382 4.480 0.000 0.000 0.263 402 M C 1.571 177.891 176.300 0.034 0.000 1.065 402 M CA 1.822 57.128 55.300 0.009 0.000 1.122 402 M CB -0.575 32.029 32.600 0.006 0.000 1.365 402 M HN 0.187 nan 8.290 nan 0.000 0.411 403 S N -2.513 113.229 115.700 0.072 0.000 2.937 403 S HA 0.214 4.684 4.470 0.000 0.000 0.252 403 S C 0.058 174.423 174.600 -0.391 0.000 1.022 403 S CA -0.485 57.632 58.200 -0.139 0.000 1.079 403 S CB 0.140 63.202 63.200 -0.230 0.000 1.035 403 S HN 0.408 nan 8.310 nan 0.000 0.594 404 Y N -1.159 119.216 120.300 0.124 0.000 2.888 404 Y HA 0.326 4.876 4.550 0.000 0.000 0.260 404 Y C 0.887 176.906 175.900 0.198 0.000 1.113 404 Y CA -1.216 56.960 58.100 0.127 0.000 1.237 404 Y CB 0.003 38.524 38.460 0.102 0.000 1.307 404 Y HN 0.416 nan 8.280 nan 0.000 0.580 405 W N 2.687 124.043 121.300 0.093 0.000 2.465 405 W HA -0.156 4.504 4.660 0.000 0.000 0.268 405 W C 1.216 177.763 176.519 0.046 0.000 1.242 405 W CA 1.850 59.233 57.345 0.064 0.000 1.248 405 W CB 0.299 29.781 29.460 0.036 0.000 1.118 405 W HN 0.354 nan 8.180 nan 0.000 0.587 406 D N 0.390 120.841 120.400 0.086 0.000 2.348 406 D HA -0.091 4.549 4.640 0.000 0.000 0.216 406 D C 0.802 177.071 176.300 -0.052 0.000 0.970 406 D CA 0.667 54.662 54.000 -0.008 0.000 0.889 406 D CB -0.505 40.306 40.800 0.017 0.000 0.912 406 D HN 0.145 nan 8.370 nan 0.000 0.524 407 L N 0.981 122.189 121.223 -0.025 0.000 2.358 407 L HA 0.260 4.600 4.340 0.000 0.000 0.268 407 L C 0.739 177.547 176.870 -0.103 0.000 1.032 407 L CA -1.048 53.780 54.840 -0.020 0.000 0.805 407 L CB 1.645 43.754 42.059 0.083 0.000 1.253 407 L HN -0.072 nan 8.230 nan 0.000 0.452 408 S N -0.572 115.080 115.700 -0.080 0.000 2.584 408 S HA 0.065 4.535 4.470 0.000 0.000 0.273 408 S C 0.622 175.174 174.600 -0.081 0.000 1.311 408 S CA -0.573 57.562 58.200 -0.107 0.000 1.034 408 S CB 1.500 64.655 63.200 -0.075 0.000 0.939 408 S HN 0.718 nan 8.310 nan 0.000 0.513 409 Q N 2.474 122.216 119.800 -0.097 0.000 2.156 409 Q HA -0.246 4.094 4.340 0.000 0.000 0.211 409 Q C 1.813 177.795 176.000 -0.029 0.000 0.995 409 Q CA 2.618 58.390 55.803 -0.052 0.000 0.877 409 Q CB -0.648 28.065 28.738 -0.042 0.000 0.920 409 Q HN 0.910 nan 8.270 nan 0.000 0.416 410 S N 0.362 116.040 115.700 -0.036 0.000 2.355 410 S HA -0.133 4.337 4.470 0.000 0.000 0.222 410 S C 1.469 176.048 174.600 -0.036 0.000 1.031 410 S CA 1.120 59.300 58.200 -0.033 0.000 0.993 410 S CB -0.423 62.756 63.200 -0.035 0.000 0.859 410 S HN 0.423 nan 8.310 nan 0.000 0.453 411 D N 1.209 121.591 120.400 -0.029 0.000 2.218 411 D HA 0.014 4.654 4.640 0.000 0.000 0.204 411 D C 2.173 178.480 176.300 0.011 0.000 0.976 411 D CA 0.660 54.650 54.000 -0.016 0.000 0.853 411 D CB -0.152 40.650 40.800 0.004 0.000 0.939 411 D HN 0.350 nan 8.370 nan 0.000 0.481 412 R N 0.406 120.914 120.500 0.013 0.000 2.055 412 R HA 0.025 4.365 4.340 0.000 0.000 0.228 412 R C 2.254 178.546 176.300 -0.015 0.000 1.143 412 R CA 1.123 57.230 56.100 0.013 0.000 0.945 412 R CB -0.397 29.913 30.300 0.017 0.000 0.841 412 R HN 0.062 nan 8.270 nan 0.000 0.429 413 A N 1.512 124.322 122.820 -0.015 0.000 2.024 413 A HA -0.203 4.117 4.320 0.000 0.000 0.220 413 A C 1.963 179.526 177.584 -0.035 0.000 1.164 413 A CA 1.355 53.382 52.037 -0.016 0.000 0.643 413 A CB -0.413 18.577 19.000 -0.016 0.000 0.806 413 A HN 0.233 nan 8.150 nan 0.000 0.451 414 K N -2.376 117.982 120.400 -0.070 0.000 2.442 414 K HA -0.151 4.169 4.320 0.000 0.000 0.199 414 K C -0.355 176.082 176.600 -0.273 0.000 1.044 414 K CA 1.003 57.180 56.287 -0.183 0.000 0.941 414 K CB -0.131 32.238 32.500 -0.218 0.000 0.759 414 K HN 0.545 nan 8.250 nan 0.000 0.472 415 Y N -0.782 119.505 120.300 -0.022 0.000 2.720 415 Y HA 0.214 4.764 4.550 0.000 0.000 0.264 415 Y C 0.752 176.647 175.900 -0.008 0.000 0.989 415 Y CA -0.320 57.773 58.100 -0.012 0.000 1.100 415 Y CB 0.943 39.408 38.460 0.009 0.000 1.196 415 Y HN 0.174 nan 8.280 nan 0.000 0.631 416 G N 0.229 109.109 108.800 0.133 0.000 2.328 416 G HA2 -0.310 3.650 3.960 0.000 0.000 0.256 416 G HA3 -0.310 3.650 3.960 0.000 0.000 0.256 416 G C 0.238 175.252 174.900 0.190 0.000 1.014 416 G CA 0.286 45.449 45.100 0.104 0.000 0.620 416 G HN 0.181 nan 8.290 nan 0.000 0.530 417 I N 2.465 123.056 120.570 0.036 0.000 2.578 417 I HA 0.286 4.456 4.170 0.000 0.000 0.286 417 I C 0.753 176.864 176.117 -0.010 0.000 1.126 417 I CA 0.439 61.685 61.300 -0.090 0.000 1.380 417 I CB -0.000 37.716 38.000 -0.473 0.000 1.408 417 I HN 0.111 nan 8.210 nan 0.000 0.532 418 M N 4.979 124.609 119.600 0.050 0.000 2.578 418 M HA 0.271 4.751 4.480 0.000 0.000 0.321 418 M C 0.798 177.143 176.300 0.074 0.000 1.182 418 M CA -0.634 54.705 55.300 0.065 0.000 0.965 418 M CB 1.324 33.976 32.600 0.087 0.000 1.694 418 M HN 0.302 nan 8.290 nan 0.000 0.461 419 D N 0.650 121.105 120.400 0.092 0.000 2.351 419 D HA -0.086 4.554 4.640 0.000 0.000 0.216 419 D C 1.225 177.579 176.300 0.090 0.000 0.968 419 D CA 1.115 55.183 54.000 0.113 0.000 0.899 419 D CB -0.130 40.748 40.800 0.130 0.000 0.907 419 D HN 0.619 nan 8.370 nan 0.000 0.514 420 N N -0.499 118.253 118.700 0.086 0.000 2.333 420 N HA -0.015 4.725 4.740 0.000 0.000 0.178 420 N C 0.333 175.884 175.510 0.069 0.000 1.018 420 N CA -0.369 52.734 53.050 0.089 0.000 0.882 420 N CB 0.278 38.829 38.487 0.106 0.000 0.984 420 N HN 0.034 nan 8.380 nan 0.000 0.434 421 L N 2.010 123.269 121.223 0.061 0.000 2.578 421 L HA 0.038 4.378 4.340 0.000 0.000 0.279 421 L C -0.720 176.097 176.870 -0.088 0.000 1.227 421 L CA 0.710 55.554 54.840 0.006 0.000 0.900 421 L CB 0.605 42.653 42.059 -0.018 0.000 1.144 421 L HN -0.225 nan 8.230 nan 0.000 0.496 422 V N 6.391 126.163 119.914 -0.237 0.000 2.569 422 V HA 0.472 4.592 4.120 0.000 0.000 0.301 422 V C -0.202 175.669 176.094 -0.370 0.000 1.044 422 V CA -0.795 61.302 62.300 -0.338 0.000 0.874 422 V CB 1.789 33.290 31.823 -0.536 0.000 1.002 422 V HN 0.699 nan 8.190 nan 0.000 0.424 423 R N 3.903 124.295 120.500 -0.179 0.000 2.239 423 R HA 0.402 4.742 4.340 0.000 0.000 0.332 423 R C -1.611 174.678 176.300 -0.018 0.000 0.988 423 R CA -0.451 55.602 56.100 -0.078 0.000 0.859 423 R CB 0.873 31.131 30.300 -0.070 0.000 1.148 423 R HN 0.563 nan 8.270 nan 0.000 0.482 424 F N 2.335 122.263 119.950 -0.036 0.000 2.405 424 F HA 0.178 4.705 4.527 0.000 0.000 0.355 424 F C 0.286 175.988 175.800 -0.163 0.000 1.121 424 F CA -0.049 57.875 58.000 -0.126 0.000 1.112 424 F CB 1.536 40.445 39.000 -0.152 0.000 1.126 424 F HN 0.291 nan 8.300 nan 0.000 0.481 425 S N 7.173 122.789 115.700 -0.139 0.000 2.466 425 S HA 0.395 4.865 4.470 0.000 0.000 0.313 425 S C -0.607 174.073 174.600 0.134 0.000 1.078 425 S CA -0.545 57.712 58.200 0.094 0.000 1.115 425 S CB -0.642 62.621 63.200 0.105 0.000 1.006 425 S HN 0.396 nan 8.310 nan 0.000 0.487 426 F N 3.834 124.087 119.950 0.504 0.000 2.541 426 F HA 0.349 4.876 4.527 0.000 0.000 0.378 426 F C 1.619 177.602 175.800 0.304 0.000 1.068 426 F CA 0.444 58.724 58.000 0.467 0.000 1.199 426 F CB 0.320 39.534 39.000 0.357 0.000 1.091 426 F HN 0.688 nan 8.300 nan 0.000 0.555 427 G N 1.857 110.898 108.800 0.402 0.000 2.711 427 G HA2 0.151 4.111 3.960 0.000 0.000 0.186 427 G HA3 0.151 4.111 3.960 0.000 0.000 0.186 427 G C 0.459 175.506 174.900 0.244 0.000 1.635 427 G CA -0.146 45.105 45.100 0.252 0.000 1.065 427 G HN 0.474 nan 8.290 nan 0.000 0.545 428 V N 0.106 120.119 119.914 0.166 0.000 3.330 428 V HA 0.225 4.345 4.120 0.000 0.000 0.309 428 V C 0.374 176.540 176.094 0.120 0.000 1.481 428 V CA 0.116 62.494 62.300 0.129 0.000 1.068 428 V CB -0.030 31.834 31.823 0.069 0.000 0.935 428 V HN 0.573 nan 8.190 nan 0.000 0.453 429 E N 0.764 121.049 120.200 0.143 0.000 2.447 429 E HA 0.053 4.403 4.350 0.000 0.000 0.259 429 E C -0.086 176.595 176.600 0.134 0.000 1.196 429 E CA 0.189 56.663 56.400 0.124 0.000 0.995 429 E CB 0.274 30.053 29.700 0.131 0.000 0.974 429 E HN 0.282 nan 8.360 nan 0.000 0.465 430 D N -0.035 120.429 120.400 0.107 0.000 2.455 430 D HA -0.033 4.607 4.640 0.000 0.000 0.241 430 D C 0.214 176.605 176.300 0.152 0.000 1.138 430 D CA 0.071 54.140 54.000 0.114 0.000 0.877 430 D CB 0.327 41.170 40.800 0.072 0.000 1.187 430 D HN 0.322 nan 8.370 nan 0.000 0.451 431 F N 3.164 123.119 119.950 0.010 0.000 2.063 431 F HA -0.274 4.253 4.527 0.000 0.000 0.298 431 F C 1.734 177.528 175.800 -0.010 0.000 1.109 431 F CA 1.747 59.737 58.000 -0.018 0.000 1.212 431 F CB -0.284 38.687 39.000 -0.049 0.000 0.973 431 F HN 0.420 nan 8.300 nan 0.000 0.480 432 D N 0.373 120.631 120.400 -0.237 0.000 2.116 432 D HA -0.208 4.432 4.640 0.000 0.000 0.193 432 D C 2.005 178.174 176.300 -0.218 0.000 0.998 432 D CA 1.763 55.565 54.000 -0.330 0.000 0.836 432 D CB -0.608 40.112 40.800 -0.133 0.000 0.951 432 D HN 0.370 nan 8.370 nan 0.000 0.449 433 D N 0.119 120.466 120.400 -0.089 0.000 2.123 433 D HA -0.093 4.547 4.640 0.000 0.000 0.196 433 D C 2.419 178.703 176.300 -0.026 0.000 0.992 433 D CA 0.405 54.382 54.000 -0.038 0.000 0.833 433 D CB -0.219 40.587 40.800 0.009 0.000 0.954 433 D HN 0.227 nan 8.370 nan 0.000 0.455 434 L N 0.629 121.851 121.223 -0.001 0.000 2.005 434 L HA -0.147 4.193 4.340 0.000 0.000 0.207 434 L C 2.547 179.403 176.870 -0.022 0.000 1.072 434 L CA 1.114 56.000 54.840 0.077 0.000 0.744 434 L CB -0.334 41.860 42.059 0.226 0.000 0.895 434 L HN -0.032 nan 8.230 nan 0.000 0.433 435 K N 0.472 120.735 120.400 -0.228 0.000 2.020 435 K HA -0.265 4.055 4.320 0.000 0.000 0.212 435 K C 2.064 178.565 176.600 -0.166 0.000 1.050 435 K CA 1.816 57.917 56.287 -0.310 0.000 0.929 435 K CB -0.242 31.807 32.500 -0.752 0.000 0.714 435 K HN 0.271 nan 8.250 nan 0.000 0.443 436 A N 1.036 123.759 122.820 -0.162 0.000 1.978 436 A HA -0.230 4.090 4.320 0.000 0.000 0.220 436 A C 1.862 179.431 177.584 -0.026 0.000 1.170 436 A CA 2.178 54.165 52.037 -0.084 0.000 0.636 436 A CB -0.753 18.200 19.000 -0.078 0.000 0.810 436 A HN 0.634 nan 8.150 nan 0.000 0.448 437 D N -0.063 120.332 120.400 -0.008 0.000 2.084 437 D HA -0.098 4.542 4.640 0.000 0.000 0.196 437 D C 1.786 178.130 176.300 0.073 0.000 0.985 437 D CA 1.386 55.406 54.000 0.033 0.000 0.826 437 D CB -0.261 40.572 40.800 0.055 0.000 0.978 437 D HN 0.455 nan 8.370 nan 0.000 0.456 438 I N 0.248 120.869 120.570 0.085 0.000 2.163 438 I HA -0.278 3.892 4.170 0.000 0.000 0.243 438 I C 2.510 178.712 176.117 0.141 0.000 1.085 438 I CA 0.760 62.152 61.300 0.154 0.000 1.347 438 I CB -0.302 37.724 38.000 0.043 0.000 1.044 438 I HN 0.120 nan 8.210 nan 0.000 0.408 439 L N 0.266 121.517 121.223 0.047 0.000 2.017 439 L HA -0.245 4.095 4.340 0.000 0.000 0.208 439 L C 2.797 179.716 176.870 0.082 0.000 1.073 439 L CA 1.443 56.312 54.840 0.048 0.000 0.745 439 L CB -0.798 41.278 42.059 0.029 0.000 0.894 439 L HN 0.418 nan 8.230 nan 0.000 0.432 440 Q N 0.800 120.642 119.800 0.069 0.000 2.135 440 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 440 Q C 1.950 178.013 176.000 0.104 0.000 0.981 440 Q CA 2.076 57.920 55.803 0.068 0.000 0.856 440 Q CB -0.045 28.717 28.738 0.041 0.000 0.902 440 Q HN 0.501 nan 8.270 nan 0.000 0.425 441 A N 0.256 123.172 122.820 0.160 0.000 2.208 441 A HA 0.130 4.450 4.320 0.000 0.000 0.209 441 A C 1.768 179.594 177.584 0.403 0.000 1.161 441 A CA 0.041 52.223 52.037 0.241 0.000 0.782 441 A CB -0.069 19.030 19.000 0.164 0.000 0.816 441 A HN 0.388 nan 8.150 nan 0.000 0.477 442 L N -0.634 120.731 121.223 0.236 0.000 2.653 442 L HA 0.145 4.485 4.340 0.000 0.000 0.231 442 L C 0.096 177.006 176.870 0.066 0.000 1.153 442 L CA 0.110 54.956 54.840 0.011 0.000 0.933 442 L CB 0.291 42.166 42.059 -0.308 0.000 1.175 442 L HN 0.137 nan 8.230 nan 0.000 0.473 443 D N -1.960 118.506 120.400 0.109 0.000 2.535 443 D HA 0.073 4.713 4.640 0.000 0.000 0.229 443 D C 1.398 177.747 176.300 0.082 0.000 1.238 443 D CA 0.305 54.363 54.000 0.096 0.000 0.824 443 D CB 0.757 41.607 40.800 0.083 0.000 1.045 443 D HN 0.133 nan 8.370 nan 0.000 0.500 444 S N -1.203 114.555 115.700 0.097 0.000 2.603 444 S HA 0.295 4.765 4.470 0.000 0.000 0.232 444 S C 0.812 175.462 174.600 0.084 0.000 1.016 444 S CA -0.344 57.907 58.200 0.084 0.000 0.976 444 S CB 0.729 63.983 63.200 0.090 0.000 0.921 444 S HN -0.003 nan 8.310 nan 0.000 0.516 445 I N 0.000 120.622 120.570 0.086 0.000 2.984 445 I HA 0.000 4.170 4.170 0.000 0.000 0.288 445 I CA 0.000 61.344 61.300 0.073 0.000 1.566 445 I CB 0.000 38.034 38.000 0.056 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494