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 1b12_1_C DATA FIRST_RESID 78 DATA SEQUENCE SFIYEPFQIP SGSMMPTLLI GDFILVEKFA XXXXXXXXXX XXXXTGHPKR DATA SEQUENCE GDIVVFKYPE DPKLDYIKRA VGLPGDKVTY DPVSKELTIQ PGcSSGQAcE DATA SEQUENCE NALPVTYSNV EPSDFVQTFS XXXXXXATSG FFEVPKNETK ENGIRLSERK DATA SEQUENCE ETLGDVTHRI LTVPIAQDQV GMYYQQPGQQ LATWIVPPGQ YFMMGDNRDN DATA SEQUENCE SADSRYWGFV PEANLVGRAT AIWMSFDKQE GEWPTGLRLS RIGGIH 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 78 S HA 0.000 nan 4.470 nan 0.000 0.327 78 S C 0.000 174.424 174.600 -0.294 0.000 1.055 78 S CA 0.000 58.156 58.200 -0.073 0.000 1.107 78 S CB 0.000 63.170 63.200 -0.049 0.000 0.593 79 F N 2.267 122.187 119.950 -0.051 0.000 2.492 79 F HA 0.765 5.294 4.527 0.003 0.000 0.327 79 F C 0.096 175.835 175.800 -0.100 0.000 1.079 79 F CA -1.214 56.721 58.000 -0.109 0.000 0.967 79 F CB 1.495 40.415 39.000 -0.133 0.000 1.169 79 F HN 0.512 nan 8.300 nan 0.000 0.472 80 I N 2.866 123.426 120.570 -0.016 0.000 2.478 80 I HA 0.160 4.332 4.170 0.004 0.000 0.287 80 I C -1.210 174.834 176.117 -0.121 0.000 1.042 80 I CA -0.999 60.291 61.300 -0.017 0.000 1.067 80 I CB 1.506 39.492 38.000 -0.023 0.000 1.233 80 I HN 0.512 nan 8.210 nan 0.000 0.431 81 Y N 4.512 124.724 120.300 -0.147 0.000 2.636 81 Y HA 0.170 4.722 4.550 0.004 0.000 0.341 81 Y C 0.969 176.844 175.900 -0.042 0.000 1.169 81 Y CA -0.439 57.450 58.100 -0.352 0.000 1.498 81 Y CB 0.046 37.923 38.460 -0.972 0.000 1.362 81 Y HN 0.382 nan 8.280 nan 0.000 0.494 82 E N 5.213 125.592 120.200 0.298 0.000 2.558 82 E HA -0.084 4.268 4.350 0.004 0.000 0.255 82 E C -1.574 175.317 176.600 0.484 0.000 0.968 82 E CA -0.945 55.639 56.400 0.306 0.000 0.939 82 E CB 0.663 30.500 29.700 0.229 0.000 0.921 82 E HN 0.411 nan 8.360 nan 0.000 0.477 83 P HA 0.001 nan 4.420 nan 0.000 0.240 83 P C -0.177 177.016 177.300 -0.179 0.000 1.190 83 P CA 0.510 63.607 63.100 -0.006 0.000 0.781 83 P CB 0.344 31.811 31.700 -0.388 0.000 0.931 84 F N 1.347 121.432 119.950 0.225 0.000 2.469 84 F HA 0.331 4.861 4.527 0.004 0.000 0.332 84 F C 1.245 176.822 175.800 -0.371 0.000 1.103 84 F CA -1.198 56.806 58.000 0.007 0.000 0.979 84 F CB 1.036 40.014 39.000 -0.038 0.000 1.137 84 F HN -0.173 nan 8.300 nan 0.000 0.463 85 Q N 2.349 121.765 119.800 -0.639 0.000 2.454 85 Q HA 0.284 4.627 4.340 0.004 0.000 0.247 85 Q C -0.398 175.299 176.000 -0.504 0.000 1.028 85 Q CA -0.637 54.502 55.803 -1.107 0.000 0.910 85 Q CB 0.832 28.865 28.738 -1.174 0.000 1.276 85 Q HN 0.432 nan 8.270 nan 0.000 0.489 86 I N 3.471 123.760 120.570 -0.469 0.000 2.598 86 I HA -0.009 4.163 4.170 0.004 0.000 0.284 86 I C -1.440 174.513 176.117 -0.272 0.000 1.140 86 I CA -1.841 59.277 61.300 -0.304 0.000 1.420 86 I CB 0.641 38.475 38.000 -0.276 0.000 1.387 86 I HN 0.790 nan 8.210 nan 0.000 0.553 87 P HA 0.081 nan 4.420 nan 0.000 0.259 87 P C -0.034 177.164 177.300 -0.170 0.000 1.233 87 P CA 0.251 63.238 63.100 -0.188 0.000 0.827 87 P CB 0.894 32.492 31.700 -0.170 0.000 1.154 88 S N -0.719 114.861 115.700 -0.200 0.000 2.568 88 S HA 0.582 5.054 4.470 0.004 0.000 0.293 88 S C 0.856 175.318 174.600 -0.230 0.000 1.089 88 S CA -0.419 57.671 58.200 -0.183 0.000 0.945 88 S CB 1.717 64.787 63.200 -0.217 0.000 1.077 88 S HN 0.023 nan 8.310 nan 0.000 0.485 89 G N 0.625 109.289 108.800 -0.228 0.000 3.448 89 G HA2 0.117 4.080 3.960 0.004 0.000 0.261 89 G HA3 0.117 4.080 3.960 0.004 0.000 0.261 89 G C 1.015 175.652 174.900 -0.438 0.000 1.173 89 G CA 0.204 45.022 45.100 -0.470 0.000 0.835 89 G HN 0.714 nan 8.290 nan 0.000 0.534 90 S N -0.345 115.183 115.700 -0.286 0.000 2.507 90 S HA 0.060 4.532 4.470 0.004 0.000 0.235 90 S C 1.717 176.192 174.600 -0.208 0.000 0.988 90 S CA 0.469 58.537 58.200 -0.220 0.000 0.944 90 S CB -0.098 62.987 63.200 -0.193 0.000 0.762 90 S HN 0.146 nan 8.310 nan 0.000 0.526 91 M N 0.813 120.265 119.600 -0.247 0.000 2.405 91 M HA 0.445 4.928 4.480 0.004 0.000 0.292 91 M C -0.092 176.066 176.300 -0.237 0.000 1.111 91 M CA 0.007 55.185 55.300 -0.204 0.000 0.979 91 M CB -0.436 32.055 32.600 -0.181 0.000 1.426 91 M HN 0.379 nan 8.290 nan 0.000 0.509 92 M N 2.352 121.742 119.600 -0.349 0.000 2.252 92 M HA 0.041 4.523 4.480 0.004 0.000 0.333 92 M C -1.136 174.997 176.300 -0.279 0.000 1.111 92 M CA -0.464 54.574 55.300 -0.437 0.000 1.140 92 M CB 0.285 32.431 32.600 -0.756 0.000 1.538 92 M HN -0.144 nan 8.290 nan 0.000 0.448 93 P HA 0.054 nan 4.420 nan 0.000 0.255 93 P C 0.634 177.852 177.300 -0.137 0.000 1.248 93 P CA 0.636 63.587 63.100 -0.249 0.000 0.807 93 P CB 0.015 31.708 31.700 -0.012 0.000 1.150 94 T N 0.523 115.005 114.554 -0.120 0.000 2.708 94 T HA -0.034 4.318 4.350 0.004 0.000 0.266 94 T C 0.955 175.582 174.700 -0.120 0.000 1.037 94 T CA 1.095 63.132 62.100 -0.106 0.000 1.146 94 T CB -0.263 68.539 68.868 -0.110 0.000 0.865 94 T HN 0.101 nan 8.240 nan 0.000 0.435 95 L N 1.199 122.323 121.223 -0.165 0.000 2.385 95 L HA 0.537 4.879 4.340 0.004 0.000 0.273 95 L C -0.916 175.811 176.870 -0.238 0.000 0.990 95 L CA -0.741 53.996 54.840 -0.172 0.000 0.821 95 L CB 2.157 44.115 42.059 -0.168 0.000 1.279 95 L HN 0.076 nan 8.230 nan 0.000 0.412 96 L N 3.021 124.118 121.223 -0.210 0.000 2.334 96 L HA 0.556 4.898 4.340 0.004 0.000 0.270 96 L C 0.006 176.746 176.870 -0.216 0.000 1.018 96 L CA -0.963 53.729 54.840 -0.247 0.000 0.811 96 L CB 2.165 44.134 42.059 -0.150 0.000 1.271 96 L HN 0.425 nan 8.230 nan 0.000 0.443 97 I N 1.615 122.055 120.570 -0.218 0.000 2.752 97 I HA 0.047 4.219 4.170 0.004 0.000 0.289 97 I C 1.234 177.256 176.117 -0.158 0.000 1.197 97 I CA 1.291 62.478 61.300 -0.188 0.000 1.432 97 I CB 0.343 38.260 38.000 -0.138 0.000 1.359 97 I HN 0.989 nan 8.210 nan 0.000 0.571 98 G N 3.890 112.554 108.800 -0.227 0.000 2.213 98 G HA2 -0.198 3.764 3.960 0.004 0.000 0.226 98 G HA3 -0.198 3.764 3.960 0.004 0.000 0.226 98 G C 0.012 174.752 174.900 -0.268 0.000 0.992 98 G CA -0.477 44.497 45.100 -0.211 0.000 0.632 98 G HN 0.568 nan 8.290 nan 0.000 0.511 99 D N 0.006 120.246 120.400 -0.266 0.000 2.339 99 D HA 0.587 5.229 4.640 0.004 0.000 0.245 99 D C -0.192 175.845 176.300 -0.439 0.000 1.115 99 D CA 0.305 54.183 54.000 -0.203 0.000 0.917 99 D CB 0.530 41.245 40.800 -0.142 0.000 1.192 99 D HN 0.053 nan 8.370 nan 0.000 0.428 100 F N 1.209 120.952 119.950 -0.344 0.000 2.449 100 F HA 0.369 4.898 4.527 0.003 0.000 0.342 100 F C 0.545 176.189 175.800 -0.261 0.000 1.127 100 F CA -1.016 56.724 58.000 -0.434 0.000 0.975 100 F CB 0.885 39.271 39.000 -1.023 0.000 1.146 100 F HN 0.125 nan 8.300 nan 0.000 0.444 101 I N 1.623 122.264 120.570 0.119 0.000 2.676 101 I HA 0.671 4.843 4.170 0.004 0.000 0.309 101 I C -1.247 175.064 176.117 0.323 0.000 0.990 101 I CA -1.196 60.215 61.300 0.185 0.000 1.168 101 I CB 1.754 39.779 38.000 0.041 0.000 1.343 101 I HN 0.402 nan 8.210 nan 0.000 0.482 102 L N 5.660 126.991 121.223 0.181 0.000 2.275 102 L HA 0.598 4.941 4.340 0.004 0.000 0.288 102 L C -0.774 176.065 176.870 -0.052 0.000 1.046 102 L CA -0.224 54.585 54.840 -0.052 0.000 0.805 102 L CB 1.380 43.338 42.059 -0.169 0.000 1.193 102 L HN 0.529 nan 8.230 nan 0.000 0.426 103 V N 4.927 124.780 119.914 -0.101 0.000 2.448 103 V HA 0.406 4.529 4.120 0.004 0.000 0.295 103 V C -0.283 175.662 176.094 -0.248 0.000 1.025 103 V CA -0.733 61.478 62.300 -0.148 0.000 0.859 103 V CB 1.658 33.394 31.823 -0.144 0.000 0.988 103 V HN 0.809 nan 8.190 nan 0.000 0.431 104 E N 4.835 124.817 120.200 -0.365 0.000 2.081 104 E HA 0.302 4.655 4.350 0.004 0.000 0.281 104 E C -0.407 175.850 176.600 -0.573 0.000 0.986 104 E CA -0.622 55.384 56.400 -0.657 0.000 0.796 104 E CB 0.676 29.976 29.700 -0.667 0.000 1.085 104 E HN 0.532 nan 8.360 nan 0.000 0.398 105 K N 4.075 124.189 120.400 -0.477 0.000 2.368 105 K HA 0.063 4.385 4.320 0.004 0.000 0.282 105 K C 0.323 176.752 176.600 -0.286 0.000 1.035 105 K CA -0.287 55.769 56.287 -0.385 0.000 0.973 105 K CB 0.460 32.828 32.500 -0.219 0.000 0.957 105 K HN 0.564 nan 8.250 nan 0.000 0.474 106 F N 1.350 121.237 119.950 -0.106 0.000 2.307 106 F HA -0.154 4.375 4.527 0.003 0.000 0.301 106 F C 1.554 177.312 175.800 -0.071 0.000 1.076 106 F CA 0.536 58.488 58.000 -0.080 0.000 1.383 106 F CB -0.538 38.430 39.000 -0.054 0.000 1.055 106 F HN 0.553 nan 8.300 nan 0.000 0.526 123 G N 0.704 109.519 108.800 0.025 0.000 2.454 123 G HA2 0.778 4.740 3.960 0.004 0.000 0.329 123 G HA3 0.778 4.740 3.960 0.004 0.000 0.329 123 G C -1.161 173.616 174.900 -0.205 0.000 1.177 123 G CA -0.795 44.330 45.100 0.041 0.000 0.951 123 G HN 1.000 nan 8.290 nan 0.000 0.485 124 H N 0.018 118.874 119.070 -0.356 0.000 2.600 124 H HA 0.587 5.146 4.556 0.004 0.000 0.357 124 H C -2.306 172.792 175.328 -0.384 0.000 1.106 124 H CA -2.164 53.574 56.048 -0.517 0.000 1.193 124 H CB 1.914 31.532 29.762 -0.240 0.000 1.594 124 H HN 0.419 nan 8.280 nan 0.000 0.526 125 P HA 0.000 nan 4.420 nan 0.000 0.266 125 P C -0.770 176.484 177.300 -0.078 0.000 1.193 125 P CA -0.020 62.952 63.100 -0.214 0.000 0.770 125 P CB 1.517 33.050 31.700 -0.278 0.000 0.836 126 K N 1.749 122.137 120.400 -0.019 0.000 2.185 126 K HA 0.394 4.716 4.320 0.004 0.000 0.240 126 K C 0.485 177.113 176.600 0.048 0.000 0.983 126 K CA -0.954 55.340 56.287 0.011 0.000 0.873 126 K CB 1.388 33.892 32.500 0.007 0.000 1.118 126 K HN 0.341 nan 8.250 nan 0.000 0.441 127 R N 0.270 120.806 120.500 0.060 0.000 2.538 127 R HA 0.010 4.352 4.340 0.004 0.000 0.282 127 R C 0.833 177.177 176.300 0.073 0.000 1.009 127 R CA 1.266 57.413 56.100 0.078 0.000 1.063 127 R CB 0.034 30.379 30.300 0.074 0.000 0.945 127 R HN 1.047 nan 8.270 nan 0.000 0.414 128 G N 2.194 111.038 108.800 0.075 0.000 2.194 128 G HA2 -0.224 3.738 3.960 0.004 0.000 0.236 128 G HA3 -0.224 3.738 3.960 0.004 0.000 0.236 128 G C -0.179 174.743 174.900 0.037 0.000 0.987 128 G CA -0.128 45.009 45.100 0.061 0.000 0.635 128 G HN 0.599 nan 8.290 nan 0.000 0.520 129 D N 0.433 120.864 120.400 0.052 0.000 2.414 129 D HA 0.376 5.018 4.640 0.004 0.000 0.242 129 D C 0.986 177.314 176.300 0.047 0.000 1.129 129 D CA 0.150 54.188 54.000 0.063 0.000 0.885 129 D CB 0.720 41.575 40.800 0.092 0.000 1.198 129 D HN 0.329 nan 8.370 nan 0.000 0.437 130 I N 2.334 122.927 120.570 0.039 0.000 2.291 130 I HA 0.079 4.251 4.170 0.004 0.000 0.292 130 I C -0.183 175.972 176.117 0.063 0.000 1.064 130 I CA -0.465 60.847 61.300 0.021 0.000 1.269 130 I CB 0.714 38.704 38.000 -0.018 0.000 1.418 130 I HN -0.121 nan 8.210 nan 0.000 0.485 131 V N 7.535 127.526 119.914 0.127 0.000 2.435 131 V HA 0.337 4.459 4.120 0.004 0.000 0.290 131 V C 0.171 176.408 176.094 0.237 0.000 1.030 131 V CA -0.739 61.685 62.300 0.206 0.000 0.881 131 V CB 2.010 33.999 31.823 0.276 0.000 0.983 131 V HN 0.332 nan 8.190 nan 0.000 0.445 132 V N 6.267 126.244 119.914 0.105 0.000 2.439 132 V HA 0.639 4.761 4.120 0.004 0.000 0.282 132 V C -0.315 175.871 176.094 0.153 0.000 1.039 132 V CA -0.227 62.076 62.300 0.004 0.000 0.913 132 V CB 0.783 32.551 31.823 -0.092 0.000 0.983 132 V HN 0.822 nan 8.190 nan 0.000 0.460 133 F N 1.525 121.508 119.950 0.056 0.000 2.686 133 F HA 0.675 5.204 4.527 0.003 0.000 0.311 133 F C -0.684 175.133 175.800 0.027 0.000 1.128 133 F CA -1.629 56.403 58.000 0.054 0.000 0.946 133 F CB 1.497 40.545 39.000 0.080 0.000 1.336 133 F HN 0.193 nan 8.300 nan 0.000 0.457 134 K N 1.609 122.132 120.400 0.204 0.000 2.312 134 K HA 0.136 4.458 4.320 0.004 0.000 0.287 134 K C -1.200 175.454 176.600 0.089 0.000 1.062 134 K CA -0.661 55.659 56.287 0.055 0.000 0.934 134 K CB 0.660 33.179 32.500 0.032 0.000 1.027 134 K HN 0.666 nan 8.250 nan 0.000 0.478 135 Y N 5.552 125.656 120.300 -0.326 0.000 2.804 135 Y HA -0.019 4.533 4.550 0.004 0.000 0.338 135 Y C -1.823 173.797 175.900 -0.467 0.000 1.252 135 Y CA -1.831 55.889 58.100 -0.632 0.000 1.576 135 Y CB 0.407 38.245 38.460 -1.036 0.000 1.223 135 Y HN 0.558 nan 8.280 nan 0.000 0.536 136 P HA -0.191 nan 4.420 nan 0.000 0.218 136 P C 0.903 177.772 177.300 -0.718 0.000 1.146 136 P CA 1.804 64.564 63.100 -0.567 0.000 0.813 136 P CB 0.383 31.817 31.700 -0.443 0.000 0.778 137 E N -1.413 117.983 120.200 -1.341 0.000 2.190 137 E HA -0.038 4.315 4.350 0.004 0.000 0.191 137 E C 0.463 176.714 176.600 -0.582 0.000 0.978 137 E CA 0.896 56.713 56.400 -0.972 0.000 0.839 137 E CB -0.063 28.936 29.700 -1.169 0.000 0.787 137 E HN 0.207 nan 8.360 nan 0.000 0.473 138 D N 0.132 120.209 120.400 -0.539 0.000 2.621 138 D HA 0.090 4.732 4.640 0.004 0.000 0.274 138 D C -2.042 174.201 176.300 -0.095 0.000 1.215 138 D CA -1.892 52.031 54.000 -0.128 0.000 0.810 138 D CB 0.984 41.838 40.800 0.090 0.000 1.248 138 D HN -0.173 nan 8.370 nan 0.000 0.517 139 P HA -0.165 nan 4.420 nan 0.000 0.227 139 P C 0.710 177.975 177.300 -0.059 0.000 1.145 139 P CA 0.686 63.727 63.100 -0.099 0.000 0.769 139 P CB 0.321 31.963 31.700 -0.096 0.000 0.769 140 K N -1.391 118.978 120.400 -0.051 0.000 2.418 140 K HA 0.070 4.392 4.320 0.004 0.000 0.195 140 K C 0.449 177.023 176.600 -0.044 0.000 1.035 140 K CA 0.119 56.380 56.287 -0.042 0.000 1.003 140 K CB -0.016 32.461 32.500 -0.039 0.000 0.793 140 K HN 0.129 nan 8.250 nan 0.000 0.494 141 L N 1.378 122.576 121.223 -0.043 0.000 2.317 141 L HA 0.243 4.585 4.340 0.004 0.000 0.281 141 L C -0.448 176.382 176.870 -0.067 0.000 1.024 141 L CA -0.407 54.404 54.840 -0.049 0.000 0.810 141 L CB 1.412 43.444 42.059 -0.044 0.000 1.240 141 L HN -0.121 nan 8.230 nan 0.000 0.427 142 D N 1.392 121.755 120.400 -0.062 0.000 2.177 142 D HA 0.370 5.012 4.640 0.004 0.000 0.247 142 D C -0.943 175.315 176.300 -0.070 0.000 1.063 142 D CA 0.168 54.105 54.000 -0.105 0.000 0.867 142 D CB 1.026 41.769 40.800 -0.096 0.000 1.168 142 D HN 0.148 nan 8.370 nan 0.000 0.445 143 Y N 0.910 120.841 120.300 -0.616 0.000 2.562 143 Y HA 0.565 5.117 4.550 0.004 0.000 0.343 143 Y C -0.075 175.352 175.900 -0.788 0.000 1.025 143 Y CA -1.050 56.608 58.100 -0.737 0.000 1.082 143 Y CB 1.366 39.260 38.460 -0.944 0.000 1.264 143 Y HN 0.201 nan 8.280 nan 0.000 0.478 144 I N 3.876 124.234 120.570 -0.354 0.000 2.447 144 I HA 0.419 4.591 4.170 0.004 0.000 0.287 144 I C -0.666 175.439 176.117 -0.020 0.000 1.023 144 I CA -0.737 60.457 61.300 -0.176 0.000 1.083 144 I CB 1.455 39.361 38.000 -0.156 0.000 1.245 144 I HN 0.353 nan 8.210 nan 0.000 0.434 145 K N 4.585 125.109 120.400 0.207 0.000 2.466 145 K HA 0.547 4.869 4.320 0.004 0.000 0.277 145 K C -1.092 175.591 176.600 0.139 0.000 1.039 145 K CA -1.005 55.407 56.287 0.208 0.000 0.904 145 K CB 2.323 35.074 32.500 0.419 0.000 1.506 145 K HN 0.479 nan 8.250 nan 0.000 0.441 146 R N 0.312 120.841 120.500 0.048 0.000 2.407 146 R HA 0.547 4.889 4.340 0.004 0.000 0.303 146 R C -0.782 175.542 176.300 0.040 0.000 0.981 146 R CA -0.406 55.694 56.100 0.000 0.000 0.905 146 R CB 1.337 31.563 30.300 -0.124 0.000 1.099 146 R HN 0.709 nan 8.270 nan 0.000 0.459 147 A N 4.019 126.873 122.820 0.056 0.000 2.350 147 A HA 0.236 4.559 4.320 0.004 0.000 0.293 147 A C 0.491 178.148 177.584 0.120 0.000 1.231 147 A CA -0.503 51.588 52.037 0.090 0.000 0.883 147 A CB 0.887 19.929 19.000 0.070 0.000 1.133 147 A HN 0.663 nan 8.150 nan 0.000 0.533 148 V N 2.890 122.904 119.914 0.167 0.000 2.922 148 V HA 0.189 4.312 4.120 0.004 0.000 0.242 148 V C 1.449 177.653 176.094 0.183 0.000 1.094 148 V CA 1.430 63.838 62.300 0.180 0.000 1.106 148 V CB 0.123 32.078 31.823 0.220 0.000 0.799 148 V HN 0.911 nan 8.190 nan 0.000 0.474 149 G N 0.331 109.280 108.800 0.249 0.000 2.416 149 G HA2 0.666 4.628 3.960 0.004 0.000 0.324 149 G HA3 0.666 4.628 3.960 0.004 0.000 0.324 149 G C -1.055 173.951 174.900 0.177 0.000 1.194 149 G CA -0.348 44.866 45.100 0.189 0.000 0.922 149 G HN 0.162 nan 8.290 nan 0.000 0.467 150 L N 2.143 123.412 121.223 0.077 0.000 2.332 150 L HA 0.438 4.780 4.340 0.004 0.000 0.269 150 L C -2.136 174.638 176.870 -0.160 0.000 1.016 150 L CA -2.352 52.475 54.840 -0.021 0.000 0.809 150 L CB 2.322 44.403 42.059 0.036 0.000 1.280 150 L HN 0.252 nan 8.230 nan 0.000 0.447 151 P HA -0.025 nan 4.420 nan 0.000 0.261 151 P C 0.662 177.867 177.300 -0.158 0.000 1.173 151 P CA 1.249 64.184 63.100 -0.275 0.000 0.760 151 P CB 0.475 32.005 31.700 -0.284 0.000 0.783 152 G N 2.166 110.879 108.800 -0.145 0.000 2.268 152 G HA2 -0.209 3.754 3.960 0.004 0.000 0.240 152 G HA3 -0.209 3.754 3.960 0.004 0.000 0.240 152 G C 0.004 174.867 174.900 -0.061 0.000 1.010 152 G CA -0.220 44.825 45.100 -0.092 0.000 0.618 152 G HN 0.506 nan 8.290 nan 0.000 0.516 153 D N 1.020 121.387 120.400 -0.055 0.000 2.424 153 D HA 0.402 5.045 4.640 0.004 0.000 0.244 153 D C 0.531 176.826 176.300 -0.008 0.000 1.134 153 D CA 0.318 54.305 54.000 -0.021 0.000 0.881 153 D CB 1.130 41.929 40.800 -0.002 0.000 1.191 153 D HN 0.469 nan 8.370 nan 0.000 0.445 154 K N 1.972 122.371 120.400 -0.003 0.000 2.253 154 K HA 0.354 4.676 4.320 0.004 0.000 0.277 154 K C -1.264 175.337 176.600 0.002 0.000 1.053 154 K CA -0.589 55.702 56.287 0.006 0.000 0.892 154 K CB 0.597 33.094 32.500 -0.004 0.000 1.102 154 K HN 0.103 nan 8.250 nan 0.000 0.469 155 V N 3.935 123.846 119.914 -0.004 0.000 2.398 155 V HA 0.332 4.454 4.120 0.004 0.000 0.286 155 V C -0.398 175.720 176.094 0.040 0.000 1.026 155 V CA -0.623 61.651 62.300 -0.044 0.000 0.868 155 V CB 1.711 33.330 31.823 -0.340 0.000 0.982 155 V HN 0.835 nan 8.190 nan 0.000 0.443 156 T N 4.634 119.229 114.554 0.069 0.000 2.841 156 T HA 0.469 4.822 4.350 0.004 0.000 0.285 156 T C -1.298 173.532 174.700 0.216 0.000 0.991 156 T CA -0.359 61.789 62.100 0.080 0.000 0.966 156 T CB 1.153 70.027 68.868 0.011 0.000 0.962 156 T HN 0.511 nan 8.240 nan 0.000 0.438 157 Y N 2.881 123.270 120.300 0.148 0.000 2.328 157 Y HA 0.418 4.970 4.550 0.003 0.000 0.337 157 Y C -0.405 175.577 175.900 0.136 0.000 0.966 157 Y CA -1.420 56.791 58.100 0.185 0.000 1.136 157 Y CB 1.018 39.656 38.460 0.297 0.000 1.170 157 Y HN 0.513 nan 8.280 nan 0.000 0.470 158 D N 8.748 128.938 120.400 -0.350 0.000 2.380 158 D HA 0.201 4.843 4.640 0.004 0.000 0.230 158 D C -1.918 174.047 176.300 -0.558 0.000 1.154 158 D CA -2.208 51.608 54.000 -0.306 0.000 0.859 158 D CB 1.833 42.498 40.800 -0.226 0.000 1.045 158 D HN 0.384 nan 8.370 nan 0.000 0.495 159 P HA -0.088 nan 4.420 nan 0.000 0.229 159 P C 1.406 178.643 177.300 -0.106 0.000 1.160 159 P CA 0.220 63.233 63.100 -0.144 0.000 0.777 159 P CB 0.754 32.524 31.700 0.117 0.000 0.814 160 V N 1.309 121.151 119.914 -0.120 0.000 2.346 160 V HA -0.130 3.992 4.120 0.004 0.000 0.244 160 V C 2.729 178.760 176.094 -0.104 0.000 1.037 160 V CA 2.524 64.775 62.300 -0.082 0.000 1.029 160 V CB -1.266 30.516 31.823 -0.069 0.000 0.663 160 V HN 0.295 nan 8.190 nan 0.000 0.454 161 S N -1.393 114.211 115.700 -0.161 0.000 2.524 161 S HA 0.053 4.525 4.470 0.004 0.000 0.216 161 S C 0.807 175.266 174.600 -0.235 0.000 0.987 161 S CA -0.010 58.085 58.200 -0.175 0.000 0.909 161 S CB -0.242 62.848 63.200 -0.183 0.000 0.781 161 S HN 0.582 nan 8.310 nan 0.000 0.521 162 K N 1.116 121.327 120.400 -0.314 0.000 3.150 162 K HA -0.148 4.174 4.320 0.004 0.000 0.267 162 K C -0.974 175.442 176.600 -0.306 0.000 1.028 162 K CA 0.781 56.875 56.287 -0.322 0.000 0.753 162 K CB -1.697 30.800 32.500 -0.005 0.000 1.288 162 K HN 0.660 nan 8.250 nan 0.000 0.473 163 E N 0.349 120.291 120.200 -0.430 0.000 2.266 163 E HA 0.424 4.776 4.350 0.004 0.000 0.268 163 E C -0.399 176.219 176.600 0.030 0.000 0.879 163 E CA -0.909 55.310 56.400 -0.302 0.000 0.762 163 E CB 1.821 31.226 29.700 -0.491 0.000 1.199 163 E HN 0.085 nan 8.360 nan 0.000 0.422 164 L N 1.292 122.730 121.223 0.359 0.000 2.379 164 L HA 0.460 4.802 4.340 0.004 0.000 0.269 164 L C 0.035 177.050 176.870 0.242 0.000 1.084 164 L CA -0.156 54.894 54.840 0.349 0.000 0.802 164 L CB 1.597 43.881 42.059 0.375 0.000 1.175 164 L HN 0.461 nan 8.230 nan 0.000 0.448 165 T N 3.070 117.722 114.554 0.164 0.000 2.861 165 T HA 0.658 5.010 4.350 0.004 0.000 0.287 165 T C -0.623 174.126 174.700 0.081 0.000 1.003 165 T CA -0.321 61.844 62.100 0.107 0.000 0.977 165 T CB 1.394 70.302 68.868 0.066 0.000 0.996 165 T HN 0.259 nan 8.240 nan 0.000 0.448 166 I N 2.961 123.569 120.570 0.063 0.000 2.478 166 I HA 0.350 4.522 4.170 0.004 0.000 0.287 166 I C -0.531 175.602 176.117 0.027 0.000 1.042 166 I CA -0.681 60.644 61.300 0.043 0.000 1.067 166 I CB 2.140 40.170 38.000 0.051 0.000 1.233 166 I HN 0.412 nan 8.210 nan 0.000 0.431 167 Q N 7.442 127.251 119.800 0.015 0.000 2.363 167 Q HA 0.408 4.751 4.340 0.004 0.000 0.265 167 Q C -2.532 173.469 176.000 0.001 0.000 1.032 167 Q CA -1.813 53.995 55.803 0.007 0.000 0.746 167 Q CB 2.124 30.864 28.738 0.002 0.000 1.237 167 Q HN 0.269 nan 8.270 nan 0.000 0.475 168 P HA 0.066 nan 4.420 nan 0.000 0.274 168 P C 0.306 177.598 177.300 -0.013 0.000 1.246 168 P CA 0.111 63.208 63.100 -0.007 0.000 0.795 168 P CB 0.594 32.292 31.700 -0.004 0.000 1.006 169 G N 0.396 109.183 108.800 -0.021 0.000 2.338 169 G HA2 -0.234 3.728 3.960 0.004 0.000 0.296 169 G HA3 -0.234 3.728 3.960 0.004 0.000 0.296 169 G C -0.020 174.866 174.900 -0.023 0.000 1.040 169 G CA -0.083 45.002 45.100 -0.024 0.000 1.004 169 G HN 0.770 nan 8.290 nan 0.000 0.509 170 c N 1.727 120.311 118.600 -0.027 0.000 2.621 170 c HA 0.749 5.321 4.570 0.004 0.000 0.272 170 c C 1.366 175.438 174.090 -0.030 0.000 1.119 170 c CA 0.283 56.598 56.329 -0.024 0.000 1.593 170 c CB -0.372 42.128 42.510 -0.018 0.000 1.749 170 c HN 0.967 nan 8.230 nan 0.000 0.420 171 S N 1.180 116.861 115.700 -0.032 0.000 2.679 171 S HA 0.346 4.818 4.470 0.004 0.000 0.258 171 S C 0.424 175.008 174.600 -0.027 0.000 1.068 171 S CA -0.152 58.026 58.200 -0.037 0.000 1.115 171 S CB 0.211 63.380 63.200 -0.051 0.000 1.078 171 S HN 0.561 nan 8.310 nan 0.000 0.603 172 S N 0.331 116.017 115.700 -0.022 0.000 2.973 172 S HA 0.679 5.151 4.470 0.004 0.000 0.317 172 S C 0.164 174.755 174.600 -0.015 0.000 1.196 172 S CA -0.394 57.796 58.200 -0.018 0.000 0.894 172 S CB -0.115 63.074 63.200 -0.018 0.000 1.292 172 S HN 0.501 nan 8.310 nan 0.000 0.614 173 G N 1.257 110.049 108.800 -0.013 0.000 2.424 173 G HA2 0.257 4.219 3.960 0.004 0.000 0.291 173 G HA3 0.257 4.219 3.960 0.004 0.000 0.291 173 G C -0.182 174.711 174.900 -0.012 0.000 0.712 173 G CA 0.967 46.060 45.100 -0.012 0.000 1.874 173 G HN 0.520 nan 8.290 nan 0.000 0.434 174 Q N 0.454 120.246 119.800 -0.013 0.000 2.541 174 Q HA 0.472 4.815 4.340 0.004 0.000 0.259 174 Q C -1.068 174.924 176.000 -0.013 0.000 0.974 174 Q CA -0.796 55.000 55.803 -0.013 0.000 0.955 174 Q CB 0.994 29.724 28.738 -0.013 0.000 1.517 174 Q HN 0.643 nan 8.270 nan 0.000 0.412 175 A N 2.617 125.429 122.820 -0.013 0.000 2.415 175 A HA 0.419 4.741 4.320 0.004 0.000 0.309 175 A C 0.284 177.860 177.584 -0.013 0.000 1.356 175 A CA -0.344 51.685 52.037 -0.014 0.000 0.998 175 A CB -0.778 18.214 19.000 -0.013 0.000 1.145 175 A HN 0.807 nan 8.150 nan 0.000 0.545 176 c N 3.473 122.065 118.600 -0.014 0.000 2.428 176 c HA 0.358 4.930 4.570 0.004 0.000 0.362 176 c C 1.190 175.275 174.090 -0.010 0.000 1.114 176 c CA -0.455 55.867 56.329 -0.012 0.000 1.473 176 c CB -1.841 40.661 42.510 -0.013 0.000 2.003 176 c HN 0.984 nan 8.230 nan 0.000 0.526 177 E N 4.109 124.305 120.200 -0.008 0.000 2.024 177 E HA -0.280 4.072 4.350 0.004 0.000 0.236 177 E C 0.121 176.720 176.600 -0.002 0.000 0.995 177 E CA 1.289 57.685 56.400 -0.005 0.000 0.904 177 E CB -0.502 29.195 29.700 -0.005 0.000 0.823 177 E HN 0.765 nan 8.360 nan 0.000 0.552 178 N N 1.608 120.307 118.700 -0.002 0.000 2.514 178 N HA 0.393 5.135 4.740 0.004 0.000 0.277 178 N C -0.799 174.713 175.510 0.004 0.000 1.126 178 N CA 0.412 53.462 53.050 0.001 0.000 0.978 178 N CB 1.487 39.974 38.487 0.000 0.000 1.106 178 N HN 0.494 nan 8.380 nan 0.000 0.461 179 A N 1.841 124.666 122.820 0.008 0.000 2.325 179 A HA 0.532 4.854 4.320 0.004 0.000 0.333 179 A C -0.341 177.252 177.584 0.015 0.000 1.155 179 A CA -0.750 51.296 52.037 0.014 0.000 0.814 179 A CB 0.747 19.759 19.000 0.020 0.000 1.206 179 A HN 0.695 nan 8.150 nan 0.000 0.482 180 L N 3.162 124.397 121.223 0.019 0.000 2.261 180 L HA 0.381 4.724 4.340 0.004 0.000 0.289 180 L C -2.206 174.677 176.870 0.022 0.000 1.059 180 L CA -2.178 52.673 54.840 0.017 0.000 0.816 180 L CB 1.243 43.314 42.059 0.020 0.000 1.191 180 L HN 0.416 nan 8.230 nan 0.000 0.431 181 P HA 0.000 nan 4.420 nan 0.000 0.264 181 P C -0.998 176.306 177.300 0.007 0.000 1.193 181 P CA -0.039 63.073 63.100 0.020 0.000 0.763 181 P CB 0.731 32.439 31.700 0.014 0.000 0.810 182 V N 4.125 124.051 119.914 0.020 0.000 2.347 182 V HA 0.359 4.481 4.120 0.004 0.000 0.280 182 V C 0.538 176.565 176.094 -0.113 0.000 1.021 182 V CA -0.298 61.970 62.300 -0.054 0.000 0.847 182 V CB 1.202 33.041 31.823 0.026 0.000 0.990 182 V HN 0.644 nan 8.190 nan 0.000 0.444 183 T N 2.057 116.471 114.554 -0.232 0.000 2.895 183 T HA 0.757 5.110 4.350 0.004 0.000 0.283 183 T C -1.011 173.458 174.700 -0.384 0.000 1.014 183 T CA -0.620 61.381 62.100 -0.165 0.000 1.037 183 T CB 1.382 70.212 68.868 -0.064 0.000 1.006 183 T HN 0.330 nan 8.240 nan 0.000 0.468 184 Y N 0.854 121.159 120.300 0.007 0.000 2.446 184 Y HA 0.552 5.105 4.550 0.004 0.000 0.345 184 Y C 1.003 176.905 175.900 0.004 0.000 0.984 184 Y CA -0.870 57.231 58.100 0.002 0.000 1.058 184 Y CB 2.240 40.706 38.460 0.009 0.000 1.220 184 Y HN 1.023 nan 8.280 nan 0.000 0.455 185 S N 1.436 117.218 115.700 0.136 0.000 2.671 185 S HA 0.368 4.840 4.470 0.004 0.000 0.272 185 S C -0.169 174.491 174.600 0.101 0.000 1.174 185 S CA -1.013 57.241 58.200 0.089 0.000 1.004 185 S CB 0.458 63.691 63.200 0.055 0.000 1.077 185 S HN 0.616 nan 8.310 nan 0.000 0.553 186 N N 0.262 119.004 118.700 0.069 0.000 2.441 186 N HA 0.174 4.917 4.740 0.004 0.000 0.251 186 N C -0.640 174.908 175.510 0.063 0.000 1.242 186 N CA -0.160 52.925 53.050 0.059 0.000 0.898 186 N CB 0.246 38.760 38.487 0.045 0.000 1.100 186 N HN 0.484 nan 8.380 nan 0.000 0.443 187 V N 2.291 122.237 119.914 0.054 0.000 2.530 187 V HA 0.166 4.288 4.120 0.004 0.000 0.282 187 V C 0.423 176.548 176.094 0.052 0.000 1.048 187 V CA 0.076 62.409 62.300 0.055 0.000 0.997 187 V CB 0.717 32.565 31.823 0.042 0.000 0.987 187 V HN 0.542 nan 8.190 nan 0.000 0.477 188 E N 5.237 125.473 120.200 0.059 0.000 2.408 188 E HA 0.473 4.825 4.350 0.004 0.000 0.275 188 E C -2.814 173.825 176.600 0.064 0.000 0.935 188 E CA -2.099 54.334 56.400 0.055 0.000 0.775 188 E CB 2.218 31.948 29.700 0.050 0.000 1.277 188 E HN 0.319 nan 8.360 nan 0.000 0.455 189 P HA 0.018 nan 4.420 nan 0.000 0.271 189 P C -0.038 177.306 177.300 0.072 0.000 1.216 189 P CA 0.020 63.160 63.100 0.067 0.000 0.776 189 P CB 0.727 32.459 31.700 0.052 0.000 0.881 190 S N 1.306 117.067 115.700 0.102 0.000 2.694 190 S HA 0.266 4.739 4.470 0.004 0.000 0.278 190 S C 0.605 175.229 174.600 0.039 0.000 1.152 190 S CA -0.521 57.751 58.200 0.119 0.000 1.010 190 S CB 0.487 63.835 63.200 0.248 0.000 1.104 190 S HN 0.347 nan 8.310 nan 0.000 0.547 191 D N -0.202 120.143 120.400 -0.092 0.000 2.325 191 D HA 0.279 4.921 4.640 0.004 0.000 0.225 191 D C -0.923 175.057 176.300 -0.534 0.000 1.096 191 D CA 0.380 54.177 54.000 -0.339 0.000 0.844 191 D CB -0.214 40.268 40.800 -0.530 0.000 0.925 191 D HN 0.353 nan 8.370 nan 0.000 0.513 192 F N 0.224 120.223 119.950 0.082 0.000 2.495 192 F HA 0.381 4.910 4.527 0.003 0.000 0.327 192 F C 0.233 176.127 175.800 0.156 0.000 1.103 192 F CA -1.027 57.044 58.000 0.119 0.000 0.949 192 F CB 1.923 40.983 39.000 0.099 0.000 1.142 192 F HN -0.408 nan 8.300 nan 0.000 0.457 193 V N 2.663 122.805 119.914 0.380 0.000 2.540 193 V HA 0.399 4.521 4.120 0.004 0.000 0.302 193 V C -0.660 175.616 176.094 0.304 0.000 1.035 193 V CA -0.821 61.658 62.300 0.298 0.000 0.873 193 V CB 1.730 33.694 31.823 0.236 0.000 0.992 193 V HN 0.758 nan 8.190 nan 0.000 0.428 194 Q N 2.183 122.091 119.800 0.180 0.000 2.293 194 Q HA 0.589 4.931 4.340 0.004 0.000 0.261 194 Q C -0.722 175.199 176.000 -0.131 0.000 0.960 194 Q CA -0.206 55.520 55.803 -0.130 0.000 0.882 194 Q CB 1.851 30.473 28.738 -0.194 0.000 1.275 194 Q HN 0.789 nan 8.270 nan 0.000 0.445 195 T N 3.079 117.472 114.554 -0.268 0.000 2.863 195 T HA 0.665 5.018 4.350 0.004 0.000 0.285 195 T C -1.277 173.220 174.700 -0.338 0.000 1.009 195 T CA -0.353 61.710 62.100 -0.063 0.000 0.989 195 T CB 0.435 69.414 68.868 0.185 0.000 1.004 195 T HN 0.452 nan 8.240 nan 0.000 0.455 196 F N 1.592 121.529 119.950 -0.022 0.000 2.585 196 F HA 0.864 5.393 4.527 0.003 0.000 0.350 196 F C 0.809 176.599 175.800 -0.018 0.000 1.074 196 F CA -0.406 57.570 58.000 -0.041 0.000 1.032 196 F CB 1.904 40.883 39.000 -0.035 0.000 1.330 196 F HN 0.668 nan 8.300 nan 0.000 0.495 205 T N -0.899 113.697 114.554 0.069 0.000 2.900 205 T HA 0.930 5.282 4.350 0.004 0.000 0.303 205 T C -0.269 174.398 174.700 -0.054 0.000 1.142 205 T CA -0.035 62.068 62.100 0.004 0.000 1.007 205 T CB 1.688 70.544 68.868 -0.020 0.000 1.156 205 T HN 2.085 nan 8.240 nan 0.000 0.490 206 S N 0.110 115.671 115.700 -0.232 0.000 2.588 206 S HA 0.931 5.404 4.470 0.004 0.000 0.275 206 S C -0.216 174.021 174.600 -0.604 0.000 1.130 206 S CA -0.586 57.280 58.200 -0.557 0.000 0.855 206 S CB 1.642 64.216 63.200 -1.043 0.000 1.116 206 S HN 1.529 nan 8.310 nan 0.000 0.472 207 G N 0.170 108.539 108.800 -0.719 0.000 2.519 207 G HA2 0.722 4.684 3.960 0.004 0.000 0.307 207 G HA3 0.722 4.684 3.960 0.004 0.000 0.307 207 G C -1.805 172.468 174.900 -1.045 0.000 1.266 207 G CA -0.795 43.872 45.100 -0.721 0.000 0.970 207 G HN 0.486 nan 8.290 nan 0.000 0.481 208 F N 0.100 119.681 119.950 -0.615 0.000 2.482 208 F HA 0.650 5.179 4.527 0.004 0.000 0.331 208 F C -0.658 174.767 175.800 -0.625 0.000 1.115 208 F CA -0.709 57.039 58.000 -0.419 0.000 0.955 208 F CB 2.230 41.076 39.000 -0.257 0.000 1.136 208 F HN 0.209 nan 8.300 nan 0.000 0.452 209 F N 0.779 120.880 119.950 0.252 0.000 2.520 209 F HA 0.413 4.942 4.527 0.004 0.000 0.322 209 F C -0.035 175.877 175.800 0.186 0.000 1.103 209 F CA -1.084 57.020 58.000 0.175 0.000 0.926 209 F CB 1.666 40.711 39.000 0.075 0.000 1.154 209 F HN 0.373 nan 8.300 nan 0.000 0.453 210 E N 2.472 122.816 120.200 0.240 0.000 2.105 210 E HA 0.461 4.814 4.350 0.004 0.000 0.285 210 E C -1.153 175.444 176.600 -0.005 0.000 1.055 210 E CA -0.369 56.006 56.400 -0.042 0.000 0.843 210 E CB 1.356 31.000 29.700 -0.095 0.000 1.067 210 E HN 0.272 nan 8.360 nan 0.000 0.398 211 V N 5.534 125.417 119.914 -0.051 0.000 2.483 211 V HA 0.263 4.385 4.120 0.004 0.000 0.297 211 V C -2.261 173.799 176.094 -0.057 0.000 1.027 211 V CA -2.379 59.911 62.300 -0.017 0.000 0.855 211 V CB 1.587 33.428 31.823 0.030 0.000 0.995 211 V HN 0.584 nan 8.190 nan 0.000 0.424 212 P HA 0.074 nan 4.420 nan 0.000 0.264 212 P C 0.612 177.895 177.300 -0.028 0.000 1.179 212 P CA 0.137 63.210 63.100 -0.044 0.000 0.763 212 P CB 0.558 32.243 31.700 -0.026 0.000 0.806 213 K N 1.881 122.265 120.400 -0.027 0.000 2.280 213 K HA -0.136 4.186 4.320 0.004 0.000 0.202 213 K C 1.453 178.053 176.600 -0.000 0.000 1.047 213 K CA 1.172 57.454 56.287 -0.008 0.000 0.942 213 K CB -0.282 32.217 32.500 -0.003 0.000 0.739 213 K HN 0.484 nan 8.250 nan 0.000 0.457 214 N N 1.607 120.304 118.700 -0.004 0.000 2.058 214 N HA -0.140 4.603 4.740 0.004 0.000 0.191 214 N C 0.002 175.512 175.510 0.001 0.000 1.037 214 N CA 0.947 53.997 53.050 -0.000 0.000 0.848 214 N CB -0.077 38.408 38.487 -0.002 0.000 1.021 214 N HN 0.332 nan 8.380 nan 0.000 0.422 215 E N 1.621 121.820 120.200 -0.002 0.000 2.052 215 E HA 0.089 4.441 4.350 0.004 0.000 0.283 215 E C -0.291 176.310 176.600 0.001 0.000 1.071 215 E CA -0.147 56.252 56.400 -0.002 0.000 0.851 215 E CB 0.911 30.608 29.700 -0.005 0.000 1.066 215 E HN -0.012 nan 8.360 nan 0.000 0.396 216 T N 3.431 117.987 114.554 0.004 0.000 2.891 216 T HA -0.131 4.221 4.350 0.004 0.000 0.296 216 T C 0.297 175.000 174.700 0.005 0.000 1.025 216 T CA -0.204 61.901 62.100 0.008 0.000 1.149 216 T CB 0.281 69.153 68.868 0.006 0.000 1.007 216 T HN 0.384 nan 8.240 nan 0.000 0.528 217 K N 4.942 125.351 120.400 0.015 0.000 2.382 217 K HA 0.066 4.388 4.320 0.004 0.000 0.275 217 K C 0.732 177.330 176.600 -0.004 0.000 1.009 217 K CA 0.002 56.296 56.287 0.012 0.000 0.970 217 K CB 0.630 33.155 32.500 0.041 0.000 0.934 217 K HN 0.813 nan 8.250 nan 0.000 0.479 218 E N 2.600 122.782 120.200 -0.031 0.000 2.016 218 E HA -0.046 4.307 4.350 0.004 0.000 0.200 218 E C 0.218 176.802 176.600 -0.027 0.000 0.949 218 E CA 0.488 56.865 56.400 -0.039 0.000 0.879 218 E CB -0.051 29.605 29.700 -0.072 0.000 0.846 218 E HN 0.633 nan 8.360 nan 0.000 0.507 219 N N 0.115 118.786 118.700 -0.048 0.000 2.489 219 N HA 0.419 5.161 4.740 0.004 0.000 0.284 219 N C 0.211 175.732 175.510 0.018 0.000 1.158 219 N CA 0.585 53.626 53.050 -0.014 0.000 0.965 219 N CB 1.602 40.072 38.487 -0.028 0.000 1.195 219 N HN 0.469 nan 8.380 nan 0.000 0.506 220 G N -0.124 108.721 108.800 0.075 0.000 2.498 220 G HA2 -0.111 3.851 3.960 0.004 0.000 0.651 220 G HA3 -0.111 3.851 3.960 0.004 0.000 0.651 220 G C -1.274 173.713 174.900 0.144 0.000 1.284 220 G CA -0.730 44.450 45.100 0.134 0.000 0.950 220 G HN 0.592 nan 8.290 nan 0.000 0.511 221 I N 0.029 120.709 120.570 0.184 0.000 2.466 221 I HA 0.658 4.830 4.170 0.004 0.000 0.289 221 I C 0.530 176.751 176.117 0.172 0.000 1.026 221 I CA -1.110 60.292 61.300 0.170 0.000 1.078 221 I CB 1.335 39.457 38.000 0.202 0.000 1.249 221 I HN 0.778 nan 8.210 nan 0.000 0.429 222 R N 7.512 128.097 120.500 0.141 0.000 2.401 222 R HA 0.373 4.715 4.340 0.004 0.000 0.299 222 R C -1.087 175.310 176.300 0.162 0.000 1.064 222 R CA -0.303 55.885 56.100 0.148 0.000 1.000 222 R CB 0.516 30.880 30.300 0.107 0.000 0.973 222 R HN 0.654 nan 8.270 nan 0.000 0.438 223 L N 2.887 124.231 121.223 0.203 0.000 2.417 223 L HA 0.198 4.540 4.340 0.004 0.000 0.268 223 L C 0.489 177.456 176.870 0.163 0.000 1.158 223 L CA -0.214 54.744 54.840 0.197 0.000 0.819 223 L CB 1.555 43.755 42.059 0.234 0.000 1.112 223 L HN 0.686 nan 8.230 nan 0.000 0.458 224 S N 1.173 116.954 115.700 0.136 0.000 2.672 224 S HA 0.404 4.876 4.470 0.004 0.000 0.276 224 S C -0.396 174.275 174.600 0.119 0.000 1.207 224 S CA -0.591 57.677 58.200 0.113 0.000 1.002 224 S CB 1.707 64.962 63.200 0.092 0.000 0.998 224 S HN 0.615 nan 8.310 nan 0.000 0.542 225 E N 0.445 120.710 120.200 0.107 0.000 2.383 225 E HA 0.610 4.962 4.350 0.004 0.000 0.275 225 E C -1.173 175.484 176.600 0.094 0.000 0.918 225 E CA -0.845 55.620 56.400 0.107 0.000 0.764 225 E CB 1.381 31.154 29.700 0.121 0.000 1.252 225 E HN 0.741 nan 8.360 nan 0.000 0.449 226 R N 1.537 122.094 120.500 0.096 0.000 2.728 226 R HA 0.472 4.814 4.340 0.004 0.000 0.274 226 R C -1.383 174.959 176.300 0.071 0.000 1.030 226 R CA -1.099 55.059 56.100 0.096 0.000 0.876 226 R CB 1.104 31.484 30.300 0.132 0.000 1.259 226 R HN 0.266 nan 8.270 nan 0.000 0.468 227 K N 0.678 121.105 120.400 0.045 0.000 2.130 227 K HA 0.223 4.545 4.320 0.004 0.000 0.268 227 K C -0.965 175.560 176.600 -0.125 0.000 0.983 227 K CA -0.579 55.679 56.287 -0.049 0.000 0.893 227 K CB 1.714 34.196 32.500 -0.031 0.000 1.066 227 K HN 0.539 nan 8.250 nan 0.000 0.450 228 E N 1.793 121.784 120.200 -0.348 0.000 2.224 228 E HA 0.223 4.575 4.350 0.004 0.000 0.265 228 E C -1.409 174.933 176.600 -0.430 0.000 0.878 228 E CA -0.572 55.502 56.400 -0.544 0.000 0.759 228 E CB 1.626 31.047 29.700 -0.464 0.000 1.164 228 E HN 0.394 nan 8.360 nan 0.000 0.414 229 T N 5.256 119.596 114.554 -0.356 0.000 2.786 229 T HA 0.344 4.697 4.350 0.004 0.000 0.283 229 T C -1.026 173.601 174.700 -0.122 0.000 0.992 229 T CA -0.646 61.358 62.100 -0.161 0.000 0.954 229 T CB 0.761 69.562 68.868 -0.112 0.000 0.934 229 T HN 0.326 nan 8.240 nan 0.000 0.440 230 L N 3.631 124.842 121.223 -0.021 0.000 2.376 230 L HA 0.643 4.985 4.340 0.004 0.000 0.275 230 L C 0.733 177.620 176.870 0.029 0.000 0.987 230 L CA 0.635 55.480 54.840 0.008 0.000 0.828 230 L CB 0.385 42.476 42.059 0.054 0.000 1.249 230 L HN 0.908 nan 8.230 nan 0.000 0.409 231 G N 5.767 114.576 108.800 0.016 0.000 2.561 231 G HA2 -0.340 3.622 3.960 0.004 0.000 0.289 231 G HA3 -0.340 3.622 3.960 0.004 0.000 0.289 231 G C 0.312 175.221 174.900 0.014 0.000 1.169 231 G CA 0.519 45.630 45.100 0.018 0.000 0.980 231 G HN 0.907 nan 8.290 nan 0.000 0.550 232 D N 0.396 120.807 120.400 0.019 0.000 2.368 232 D HA 0.295 4.937 4.640 0.004 0.000 0.218 232 D C 0.549 176.861 176.300 0.019 0.000 1.112 232 D CA 0.345 54.352 54.000 0.011 0.000 0.834 232 D CB 0.384 41.187 40.800 0.005 0.000 0.953 232 D HN 0.471 nan 8.370 nan 0.000 0.505 233 V N 0.669 120.612 119.914 0.049 0.000 2.459 233 V HA 0.390 4.512 4.120 0.004 0.000 0.295 233 V C 0.053 176.223 176.094 0.126 0.000 1.029 233 V CA -0.359 62.001 62.300 0.099 0.000 0.874 233 V CB 1.852 33.763 31.823 0.146 0.000 0.985 233 V HN 0.036 nan 8.190 nan 0.000 0.438 234 T N 4.468 119.116 114.554 0.156 0.000 2.824 234 T HA 0.730 5.082 4.350 0.004 0.000 0.282 234 T C -0.827 174.023 174.700 0.250 0.000 0.993 234 T CA -0.463 61.705 62.100 0.112 0.000 0.967 234 T CB 1.050 69.952 68.868 0.058 0.000 0.960 234 T HN 1.073 nan 8.240 nan 0.000 0.441 235 H N 0.138 119.260 119.070 0.088 0.000 2.990 235 H HA 0.735 5.293 4.556 0.004 0.000 0.336 235 H C -0.916 174.430 175.328 0.031 0.000 1.306 235 H CA -1.274 54.798 56.048 0.040 0.000 1.118 235 H CB 1.119 30.886 29.762 0.007 0.000 1.856 235 H HN 0.341 nan 8.280 nan 0.000 0.538 236 R N 0.458 120.986 120.500 0.047 0.000 2.573 236 R HA 0.621 4.963 4.340 0.004 0.000 0.272 236 R C -0.306 176.074 176.300 0.134 0.000 1.009 236 R CA -0.786 55.328 56.100 0.023 0.000 1.059 236 R CB 1.378 31.714 30.300 0.060 0.000 1.112 236 R HN 0.723 nan 8.270 nan 0.000 0.517 237 I N -1.657 118.971 120.570 0.098 0.000 2.969 237 I HA 0.521 4.693 4.170 0.004 0.000 0.307 237 I C -1.099 175.079 176.117 0.102 0.000 1.149 237 I CA -1.216 60.167 61.300 0.138 0.000 1.008 237 I CB 1.911 40.026 38.000 0.192 0.000 1.232 237 I HN 0.307 nan 8.210 nan 0.000 0.435 238 L N 2.538 123.807 121.223 0.077 0.000 2.342 238 L HA 0.748 5.090 4.340 0.004 0.000 0.271 238 L C -0.263 176.670 176.870 0.105 0.000 1.008 238 L CA -0.542 54.345 54.840 0.080 0.000 0.818 238 L CB 2.301 44.374 42.059 0.023 0.000 1.296 238 L HN 0.853 nan 8.230 nan 0.000 0.427 239 T N -1.382 113.245 114.554 0.121 0.000 2.906 239 T HA 0.606 4.958 4.350 0.004 0.000 0.295 239 T C -0.656 174.131 174.700 0.144 0.000 1.061 239 T CA -0.734 61.446 62.100 0.134 0.000 1.000 239 T CB 2.037 70.976 68.868 0.119 0.000 1.103 239 T HN 0.140 nan 8.240 nan 0.000 0.486 240 V N 3.998 124.007 119.914 0.158 0.000 2.348 240 V HA 0.287 4.409 4.120 0.004 0.000 0.270 240 V C -1.504 174.667 176.094 0.130 0.000 1.037 240 V CA -1.797 60.605 62.300 0.170 0.000 0.872 240 V CB 1.067 33.017 31.823 0.211 0.000 1.002 240 V HN 0.774 nan 8.190 nan 0.000 0.464 241 P HA -0.147 nan 4.420 nan 0.000 0.218 241 P C 1.290 178.630 177.300 0.066 0.000 1.146 241 P CA 1.316 64.465 63.100 0.081 0.000 0.813 241 P CB 0.118 31.863 31.700 0.074 0.000 0.778 242 I N -5.796 114.815 120.570 0.069 0.000 3.883 242 I HA 0.406 4.578 4.170 0.004 0.000 0.326 242 I C 0.625 176.766 176.117 0.039 0.000 1.283 242 I CA -0.446 60.879 61.300 0.042 0.000 1.161 242 I CB -0.134 37.879 38.000 0.022 0.000 1.012 242 I HN -0.253 nan 8.210 nan 0.000 0.421 243 A N 1.380 124.242 122.820 0.069 0.000 2.306 243 A HA 0.729 5.051 4.320 0.004 0.000 0.330 243 A C -0.502 177.137 177.584 0.093 0.000 1.146 243 A CA -0.393 51.692 52.037 0.080 0.000 0.827 243 A CB 1.299 20.372 19.000 0.121 0.000 1.178 243 A HN 0.505 nan 8.150 nan 0.000 0.490 244 Q N 0.772 120.630 119.800 0.096 0.000 2.320 244 Q HA 0.327 4.669 4.340 0.004 0.000 0.272 244 Q C -1.693 174.391 176.000 0.139 0.000 1.023 244 Q CA -0.762 55.106 55.803 0.109 0.000 0.855 244 Q CB 1.650 30.424 28.738 0.060 0.000 1.367 244 Q HN 0.762 nan 8.270 nan 0.000 0.406 245 D N 2.601 123.127 120.400 0.211 0.000 2.423 245 D HA 0.013 4.655 4.640 0.004 0.000 0.238 245 D C -0.561 175.782 176.300 0.071 0.000 1.142 245 D CA 0.628 54.780 54.000 0.253 0.000 0.884 245 D CB 0.735 41.791 40.800 0.428 0.000 1.199 245 D HN 0.361 nan 8.370 nan 0.000 0.438 246 Q N 1.056 120.893 119.800 0.061 0.000 2.421 246 Q HA 0.174 4.516 4.340 0.004 0.000 0.242 246 Q C 1.271 177.127 176.000 -0.240 0.000 1.024 246 Q CA -0.483 55.298 55.803 -0.037 0.000 0.891 246 Q CB 1.361 30.121 28.738 0.037 0.000 1.222 246 Q HN 0.410 nan 8.270 nan 0.000 0.483 247 V N 0.451 120.100 119.914 -0.441 0.000 2.720 247 V HA -0.115 4.007 4.120 0.004 0.000 0.256 247 V C 1.549 177.414 176.094 -0.382 0.000 1.082 247 V CA 2.067 63.863 62.300 -0.840 0.000 1.101 247 V CB -0.681 30.833 31.823 -0.516 0.000 0.693 247 V HN 0.793 nan 8.190 nan 0.000 0.479 248 G N -0.487 108.219 108.800 -0.158 0.000 2.509 248 G HA2 -0.071 3.891 3.960 0.004 0.000 0.218 248 G HA3 -0.071 3.891 3.960 0.004 0.000 0.218 248 G C 1.349 176.283 174.900 0.057 0.000 1.124 248 G CA 0.820 45.900 45.100 -0.034 0.000 0.776 248 G HN 0.467 nan 8.290 nan 0.000 0.547 249 M N -0.173 119.488 119.600 0.102 0.000 2.502 249 M HA 0.274 4.757 4.480 0.004 0.000 0.243 249 M C -0.006 176.585 176.300 0.486 0.000 1.130 249 M CA -0.116 55.350 55.300 0.277 0.000 1.055 249 M CB -0.098 32.694 32.600 0.321 0.000 1.457 249 M HN 0.040 nan 8.290 nan 0.000 0.488 250 Y N 0.299 120.731 120.300 0.221 0.000 2.426 250 Y HA -0.007 4.546 4.550 0.004 0.000 0.344 250 Y C 0.342 176.378 175.900 0.226 0.000 1.256 250 Y CA -1.246 56.944 58.100 0.149 0.000 1.451 250 Y CB -0.331 38.226 38.460 0.162 0.000 1.342 250 Y HN 0.093 nan 8.280 nan 0.000 0.600 251 Y N 2.756 123.236 120.300 0.300 0.000 2.465 251 Y HA 0.220 4.772 4.550 0.003 0.000 0.331 251 Y C -0.159 175.966 175.900 0.374 0.000 1.102 251 Y CA -0.769 57.475 58.100 0.240 0.000 1.358 251 Y CB 0.354 38.856 38.460 0.071 0.000 1.213 251 Y HN 0.570 nan 8.280 nan 0.000 0.525 252 Q N 6.458 125.986 119.800 -0.454 0.000 2.348 252 Q HA 0.230 4.572 4.340 0.004 0.000 0.265 252 Q C -1.080 174.488 176.000 -0.719 0.000 0.998 252 Q CA -0.803 54.740 55.803 -0.433 0.000 0.831 252 Q CB 1.069 29.706 28.738 -0.169 0.000 1.251 252 Q HN 0.869 nan 8.270 nan 0.000 0.456 253 Q N 4.806 124.254 119.800 -0.587 0.000 2.313 253 Q HA 0.261 4.603 4.340 0.004 0.000 0.266 253 Q C -2.190 173.769 176.000 -0.069 0.000 0.989 253 Q CA -1.711 53.965 55.803 -0.212 0.000 0.890 253 Q CB 0.719 29.570 28.738 0.188 0.000 1.200 253 Q HN 0.401 nan 8.270 nan 0.000 0.396 254 P HA -0.026 nan 4.420 nan 0.000 0.262 254 P C 0.187 177.496 177.300 0.016 0.000 1.182 254 P CA 1.287 64.403 63.100 0.026 0.000 0.761 254 P CB 0.498 32.239 31.700 0.069 0.000 0.795 255 G N 1.110 109.904 108.800 -0.010 0.000 2.199 255 G HA2 -0.194 3.768 3.960 0.004 0.000 0.254 255 G HA3 -0.194 3.768 3.960 0.004 0.000 0.254 255 G C 0.019 174.895 174.900 -0.040 0.000 0.982 255 G CA -0.254 44.837 45.100 -0.016 0.000 0.632 255 G HN 0.538 nan 8.290 nan 0.000 0.529 256 Q N 0.300 120.059 119.800 -0.068 0.000 2.306 256 Q HA 0.535 4.877 4.340 0.004 0.000 0.265 256 Q C 0.344 176.248 176.000 -0.160 0.000 1.022 256 Q CA -0.527 55.205 55.803 -0.119 0.000 0.853 256 Q CB 1.249 29.894 28.738 -0.154 0.000 1.327 256 Q HN 0.622 nan 8.270 nan 0.000 0.449 257 Q N 0.546 120.245 119.800 -0.169 0.000 2.443 257 Q HA 0.293 4.635 4.340 0.004 0.000 0.232 257 Q C -0.092 175.760 176.000 -0.246 0.000 1.026 257 Q CA -0.317 55.387 55.803 -0.166 0.000 0.924 257 Q CB 0.645 29.300 28.738 -0.138 0.000 1.256 257 Q HN 0.427 nan 8.270 nan 0.000 0.519 258 L N 0.923 122.032 121.223 -0.190 0.000 2.485 258 L HA -0.002 4.340 4.340 0.004 0.000 0.275 258 L C 0.830 177.543 176.870 -0.261 0.000 1.207 258 L CA 0.729 55.456 54.840 -0.189 0.000 0.855 258 L CB 0.161 42.168 42.059 -0.088 0.000 1.114 258 L HN 1.018 nan 8.230 nan 0.000 0.485 259 A N 1.826 124.401 122.820 -0.408 0.000 3.080 259 A HA -0.162 4.161 4.320 0.004 0.000 0.254 259 A C 0.462 177.474 177.584 -0.953 0.000 1.277 259 A CA 1.166 52.868 52.037 -0.559 0.000 1.065 259 A CB -2.201 16.848 19.000 0.081 0.000 1.160 259 A HN 0.668 nan 8.150 nan 0.000 0.886 260 T N 0.417 114.279 114.554 -1.153 0.000 2.881 260 T HA 0.603 4.956 4.350 0.004 0.000 0.290 260 T C -0.698 173.516 174.700 -0.810 0.000 1.000 260 T CA -0.323 61.358 62.100 -0.698 0.000 0.978 260 T CB 1.266 69.932 68.868 -0.338 0.000 0.997 260 T HN 0.551 nan 8.240 nan 0.000 0.443 261 W N 2.636 123.885 121.300 -0.084 0.000 3.032 261 W HA 0.546 5.208 4.660 0.003 0.000 0.335 261 W C -1.200 175.356 176.519 0.062 0.000 1.154 261 W CA -0.993 56.383 57.345 0.051 0.000 1.204 261 W CB 1.537 31.045 29.460 0.080 0.000 1.416 261 W HN 0.302 nan 8.180 nan 0.000 0.521 262 I N 3.047 123.826 120.570 0.349 0.000 2.354 262 I HA 0.149 4.322 4.170 0.004 0.000 0.286 262 I C 0.184 176.292 176.117 -0.015 0.000 1.007 262 I CA -1.082 60.293 61.300 0.124 0.000 1.167 262 I CB 0.862 38.891 38.000 0.049 0.000 1.320 262 I HN -0.064 nan 8.210 nan 0.000 0.458 263 V N 9.516 129.365 119.914 -0.108 0.000 2.485 263 V HA 0.083 4.206 4.120 0.004 0.000 0.287 263 V C -1.836 173.967 176.094 -0.485 0.000 1.022 263 V CA -0.795 61.237 62.300 -0.446 0.000 1.067 263 V CB 0.191 31.898 31.823 -0.193 0.000 0.967 263 V HN 0.567 nan 8.190 nan 0.000 0.479 264 P HA 0.264 nan 4.420 nan 0.000 0.274 264 P C -2.638 174.477 177.300 -0.310 0.000 1.256 264 P CA -1.630 61.231 63.100 -0.399 0.000 0.795 264 P CB -0.126 31.350 31.700 -0.374 0.000 1.038 265 P HA 0.060 nan 4.420 nan 0.000 0.266 265 P C 0.754 177.945 177.300 -0.181 0.000 1.195 265 P CA 1.221 64.219 63.100 -0.170 0.000 0.768 265 P CB -0.076 31.560 31.700 -0.107 0.000 0.838 266 G N 1.157 109.839 108.800 -0.196 0.000 2.225 266 G HA2 -0.254 3.709 3.960 0.004 0.000 0.267 266 G HA3 -0.254 3.709 3.960 0.004 0.000 0.267 266 G C -0.098 174.688 174.900 -0.190 0.000 1.024 266 G CA -0.035 44.972 45.100 -0.155 0.000 0.784 266 G HN 0.598 nan 8.290 nan 0.000 0.507 267 Q N -1.831 117.732 119.800 -0.394 0.000 2.495 267 Q HA 0.732 5.074 4.340 0.004 0.000 0.287 267 Q C -1.254 174.385 176.000 -0.602 0.000 1.078 267 Q CA -0.927 54.701 55.803 -0.292 0.000 0.793 267 Q CB 1.869 30.488 28.738 -0.197 0.000 1.459 267 Q HN 0.286 nan 8.270 nan 0.000 0.422 268 Y N -0.286 120.033 120.300 0.033 0.000 2.553 268 Y HA 0.498 5.050 4.550 0.003 0.000 0.347 268 Y C -1.138 174.860 175.900 0.162 0.000 1.019 268 Y CA -0.881 57.258 58.100 0.064 0.000 1.032 268 Y CB 1.627 40.075 38.460 -0.019 0.000 1.284 268 Y HN 0.552 nan 8.280 nan 0.000 0.466 269 F N 4.339 124.391 119.950 0.171 0.000 2.411 269 F HA 0.602 5.131 4.527 0.004 0.000 0.352 269 F C -0.972 174.790 175.800 -0.064 0.000 1.123 269 F CA -0.804 57.212 58.000 0.027 0.000 1.044 269 F CB 0.602 39.620 39.000 0.029 0.000 1.135 269 F HN 0.269 nan 8.300 nan 0.000 0.461 270 M N 7.460 126.747 119.600 -0.522 0.000 2.436 270 M HA 0.486 4.968 4.480 0.004 0.000 0.331 270 M C -0.889 175.174 176.300 -0.394 0.000 1.135 270 M CA -0.345 54.779 55.300 -0.294 0.000 0.987 270 M CB 1.968 34.466 32.600 -0.170 0.000 1.687 270 M HN 0.636 nan 8.290 nan 0.000 0.445 271 M N 0.649 120.166 119.600 -0.140 0.000 2.501 271 M HA 0.578 5.061 4.480 0.004 0.000 0.293 271 M C 0.169 176.439 176.300 -0.051 0.000 1.192 271 M CA -0.671 54.545 55.300 -0.141 0.000 0.886 271 M CB 2.812 35.360 32.600 -0.086 0.000 1.710 271 M HN 0.825 nan 8.290 nan 0.000 0.457 272 G N 0.347 109.115 108.800 -0.054 0.000 2.395 272 G HA2 0.250 4.213 3.960 0.004 0.000 0.283 272 G HA3 0.250 4.213 3.960 0.004 0.000 0.283 272 G C -0.087 174.802 174.900 -0.019 0.000 1.178 272 G CA -0.417 44.660 45.100 -0.040 0.000 0.837 272 G HN 0.777 nan 8.290 nan 0.000 0.518 273 D N 0.182 120.563 120.400 -0.032 0.000 2.219 273 D HA -0.097 4.545 4.640 0.004 0.000 0.205 273 D C 1.004 177.312 176.300 0.012 0.000 0.970 273 D CA 0.746 54.764 54.000 0.029 0.000 0.851 273 D CB 0.228 41.030 40.800 0.003 0.000 0.943 273 D HN 0.331 nan 8.370 nan 0.000 0.488 274 N N 1.407 120.072 118.700 -0.059 0.000 3.034 274 N HA 0.009 4.751 4.740 0.004 0.000 0.265 274 N C 0.874 176.392 175.510 0.014 0.000 1.166 274 N CA -0.139 52.868 53.050 -0.072 0.000 1.081 274 N CB 0.059 38.426 38.487 -0.199 0.000 1.378 274 N HN -0.122 nan 8.380 nan 0.000 0.520 275 R N 0.524 121.067 120.500 0.071 0.000 2.154 275 R HA -0.117 4.225 4.340 0.004 0.000 0.248 275 R C 0.087 176.476 176.300 0.148 0.000 1.155 275 R CA 1.161 57.327 56.100 0.111 0.000 0.979 275 R CB 0.024 30.435 30.300 0.184 0.000 0.869 275 R HN 0.526 nan 8.270 nan 0.000 0.452 276 D N -0.227 120.270 120.400 0.162 0.000 2.349 276 D HA 0.044 4.686 4.640 0.004 0.000 0.214 276 D C -0.011 176.395 176.300 0.176 0.000 1.063 276 D CA 0.196 54.312 54.000 0.193 0.000 0.847 276 D CB 0.237 41.156 40.800 0.199 0.000 0.933 276 D HN 0.102 nan 8.370 nan 0.000 0.513 277 N N 0.435 119.215 118.700 0.133 0.000 2.642 277 N HA 0.047 4.790 4.740 0.004 0.000 0.308 277 N C -1.132 174.405 175.510 0.045 0.000 1.914 277 N CA 0.038 53.159 53.050 0.118 0.000 0.893 277 N CB 1.405 39.997 38.487 0.175 0.000 1.322 277 N HN -0.174 nan 8.380 nan 0.000 0.490 278 S N 0.142 115.877 115.700 0.058 0.000 2.668 278 S HA 0.606 5.078 4.470 0.004 0.000 0.277 278 S C -1.192 173.468 174.600 0.099 0.000 1.170 278 S CA -0.467 57.753 58.200 0.034 0.000 0.994 278 S CB 0.931 64.135 63.200 0.008 0.000 1.051 278 S HN 0.268 nan 8.310 nan 0.000 0.484 279 A N 4.528 127.419 122.820 0.118 0.000 2.506 279 A HA 0.614 4.936 4.320 0.004 0.000 0.320 279 A C -0.001 177.827 177.584 0.406 0.000 1.424 279 A CA -0.396 51.786 52.037 0.241 0.000 1.044 279 A CB -0.357 18.801 19.000 0.264 0.000 1.140 279 A HN 0.889 nan 8.150 nan 0.000 0.538 280 D N 0.603 121.009 120.400 0.010 0.000 2.726 280 D HA 0.324 4.967 4.640 0.004 0.000 0.241 280 D C 1.018 176.266 176.300 -1.754 0.000 1.150 280 D CA 0.067 53.743 54.000 -0.540 0.000 1.089 280 D CB -0.241 40.344 40.800 -0.358 0.000 1.260 280 D HN 0.066 nan 8.370 nan 0.000 0.637 281 S N -1.201 113.346 115.700 -1.922 0.000 2.440 281 S HA -0.125 4.348 4.470 0.004 0.000 0.238 281 S C 1.714 175.294 174.600 -1.699 0.000 1.010 281 S CA 0.836 57.742 58.200 -2.155 0.000 0.972 281 S CB -0.421 61.234 63.200 -2.575 0.000 0.774 281 S HN 0.309 nan 8.310 nan 0.000 0.501 282 R N -0.486 119.156 120.500 -1.431 0.000 2.159 282 R HA -0.104 4.239 4.340 0.004 0.000 0.237 282 R C 1.365 177.085 176.300 -0.966 0.000 1.131 282 R CA 1.463 56.769 56.100 -1.322 0.000 0.982 282 R CB -0.219 29.241 30.300 -1.400 0.000 0.868 282 R HN 0.503 nan 8.270 nan 0.000 0.453 283 Y N -1.854 118.155 120.300 -0.486 0.000 2.535 283 Y HA 0.039 4.591 4.550 0.004 0.000 0.266 283 Y C 1.575 177.482 175.900 0.013 0.000 1.088 283 Y CA -0.063 57.983 58.100 -0.089 0.000 1.285 283 Y CB 0.342 38.820 38.460 0.030 0.000 1.166 283 Y HN 0.205 nan 8.280 nan 0.000 0.525 284 W N -0.647 120.656 121.300 0.006 0.000 2.684 284 W HA 0.670 5.332 4.660 0.004 0.000 0.381 284 W C 0.377 176.611 176.519 -0.476 0.000 0.975 284 W CA -0.034 57.233 57.345 -0.131 0.000 1.789 284 W CB -0.223 29.210 29.460 -0.046 0.000 1.161 284 W HN 0.171 nan 8.180 nan 0.000 0.564 285 G N 2.396 110.802 108.800 -0.658 0.000 2.568 285 G HA2 -0.250 3.712 3.960 0.004 0.000 0.222 285 G HA3 -0.250 3.712 3.960 0.004 0.000 0.222 285 G C -0.880 173.516 174.900 -0.840 0.000 1.321 285 G CA -0.407 44.046 45.100 -1.078 0.000 0.893 285 G HN 0.086 nan 8.290 nan 0.000 0.569 286 F N -0.416 119.408 119.950 -0.210 0.000 2.370 286 F HA 0.597 5.126 4.527 0.003 0.000 0.324 286 F C 1.018 176.816 175.800 -0.005 0.000 1.116 286 F CA -0.771 57.169 58.000 -0.100 0.000 1.123 286 F CB 1.469 40.451 39.000 -0.031 0.000 1.238 286 F HN 0.278 nan 8.300 nan 0.000 0.536 287 V N 3.166 123.188 119.914 0.181 0.000 2.347 287 V HA 0.323 4.445 4.120 0.004 0.000 0.280 287 V C -2.258 173.907 176.094 0.118 0.000 1.021 287 V CA -2.051 60.273 62.300 0.038 0.000 0.847 287 V CB 1.222 32.874 31.823 -0.285 0.000 0.990 287 V HN 0.498 nan 8.190 nan 0.000 0.444 288 P HA 0.115 nan 4.420 nan 0.000 0.271 288 P C 0.932 178.310 177.300 0.129 0.000 1.218 288 P CA -0.278 62.873 63.100 0.085 0.000 0.780 288 P CB 0.567 32.290 31.700 0.039 0.000 0.901 289 E N 2.389 122.687 120.200 0.163 0.000 2.160 289 E HA -0.254 4.098 4.350 0.004 0.000 0.195 289 E C 1.474 178.122 176.600 0.081 0.000 0.991 289 E CA 1.485 57.992 56.400 0.178 0.000 0.810 289 E CB -0.799 29.002 29.700 0.168 0.000 0.742 289 E HN 0.407 nan 8.360 nan 0.000 0.466 290 A N 1.319 124.173 122.820 0.057 0.000 2.125 290 A HA -0.138 4.184 4.320 0.004 0.000 0.219 290 A C 1.557 179.175 177.584 0.057 0.000 1.156 290 A CA 1.447 53.508 52.037 0.041 0.000 0.671 290 A CB -0.461 18.552 19.000 0.021 0.000 0.794 290 A HN 0.223 nan 8.150 nan 0.000 0.459 291 N N -0.433 118.312 118.700 0.074 0.000 2.422 291 N HA 0.157 4.899 4.740 0.004 0.000 0.181 291 N C 0.075 175.689 175.510 0.174 0.000 1.080 291 N CA 0.080 53.192 53.050 0.104 0.000 0.893 291 N CB -0.239 38.308 38.487 0.101 0.000 0.973 291 N HN 0.463 nan 8.380 nan 0.000 0.456 292 L N 0.294 121.618 121.223 0.168 0.000 2.453 292 L HA 0.040 4.383 4.340 0.004 0.000 0.272 292 L C 1.075 178.108 176.870 0.272 0.000 1.182 292 L CA -0.215 54.785 54.840 0.267 0.000 0.858 292 L CB 0.815 43.004 42.059 0.216 0.000 1.120 292 L HN -0.062 nan 8.230 nan 0.000 0.474 293 V N 1.356 121.404 119.914 0.223 0.000 2.911 293 V HA 0.464 4.586 4.120 0.004 0.000 0.237 293 V C 0.809 176.761 176.094 -0.236 0.000 1.156 293 V CA 0.952 63.272 62.300 0.034 0.000 1.180 293 V CB 0.776 32.591 31.823 -0.015 0.000 0.932 293 V HN 1.008 nan 8.190 nan 0.000 0.483 294 G N -0.379 108.089 108.800 -0.553 0.000 2.341 294 G HA2 0.453 4.415 3.960 0.004 0.000 0.299 294 G HA3 0.453 4.415 3.960 0.004 0.000 0.299 294 G C -1.639 172.627 174.900 -1.056 0.000 1.274 294 G CA -0.744 43.513 45.100 -1.405 0.000 0.853 294 G HN 0.093 nan 8.290 nan 0.000 0.493 295 R N -0.060 119.952 120.500 -0.812 0.000 2.437 295 R HA 0.663 5.005 4.340 0.004 0.000 0.310 295 R C -0.077 176.115 176.300 -0.181 0.000 0.955 295 R CA -0.374 55.552 56.100 -0.289 0.000 0.851 295 R CB 1.546 31.785 30.300 -0.100 0.000 1.161 295 R HN 0.884 nan 8.270 nan 0.000 0.446 296 A N 2.743 125.508 122.820 -0.091 0.000 2.395 296 A HA 0.165 4.487 4.320 0.004 0.000 0.286 296 A C 1.008 178.583 177.584 -0.016 0.000 1.193 296 A CA -0.149 51.853 52.037 -0.058 0.000 0.852 296 A CB 0.335 19.306 19.000 -0.047 0.000 1.118 296 A HN 0.932 nan 8.150 nan 0.000 0.524 297 T N -0.598 113.959 114.554 0.005 0.000 3.015 297 T HA 0.572 4.924 4.350 0.004 0.000 0.250 297 T C 0.570 175.310 174.700 0.067 0.000 1.057 297 T CA 0.777 62.908 62.100 0.053 0.000 1.066 297 T CB 0.011 68.937 68.868 0.097 0.000 0.959 297 T HN 1.708 nan 8.240 nan 0.000 0.488 298 A N 0.210 123.066 122.820 0.060 0.000 2.564 298 A HA 0.720 5.042 4.320 0.004 0.000 0.291 298 A C -1.899 175.745 177.584 0.099 0.000 1.102 298 A CA -1.014 51.071 52.037 0.080 0.000 0.660 298 A CB 0.676 19.734 19.000 0.096 0.000 1.283 298 A HN 0.332 nan 8.150 nan 0.000 0.430 299 I N 1.831 122.468 120.570 0.111 0.000 2.362 299 I HA 0.265 4.437 4.170 0.004 0.000 0.289 299 I C 0.792 177.029 176.117 0.199 0.000 0.994 299 I CA -0.398 60.966 61.300 0.107 0.000 1.158 299 I CB 1.377 39.404 38.000 0.044 0.000 1.315 299 I HN 0.948 nan 8.210 nan 0.000 0.451 300 W N 6.082 127.464 121.300 0.135 0.000 2.996 300 W HA 0.352 5.014 4.660 0.003 0.000 0.270 300 W C -0.421 176.179 176.519 0.135 0.000 1.280 300 W CA 0.065 57.510 57.345 0.167 0.000 1.549 300 W CB 0.553 30.196 29.460 0.306 0.000 1.079 300 W HN 0.336 nan 8.180 nan 0.000 0.629 301 M N 1.088 120.463 119.600 -0.376 0.000 2.603 301 M HA 0.400 4.883 4.480 0.004 0.000 0.275 301 M C -1.444 174.838 176.300 -0.029 0.000 1.226 301 M CA -0.572 54.500 55.300 -0.381 0.000 0.870 301 M CB 2.147 34.042 32.600 -1.176 0.000 1.716 301 M HN -0.195 nan 8.290 nan 0.000 0.482 302 S N 1.558 117.374 115.700 0.192 0.000 2.626 302 S HA 0.759 5.231 4.470 0.004 0.000 0.275 302 S C -2.068 172.817 174.600 0.475 0.000 1.175 302 S CA -0.388 57.991 58.200 0.298 0.000 0.982 302 S CB 0.644 63.909 63.200 0.110 0.000 1.093 302 S HN 0.365 nan 8.310 nan 0.000 0.472 303 F N 2.948 122.955 119.950 0.096 0.000 2.444 303 F HA 0.432 4.961 4.527 0.003 0.000 0.342 303 F C 0.381 176.192 175.800 0.017 0.000 1.121 303 F CA -1.467 56.567 58.000 0.057 0.000 0.997 303 F CB 1.502 40.581 39.000 0.133 0.000 1.130 303 F HN 0.474 nan 8.300 nan 0.000 0.454 304 D N 4.450 124.930 120.400 0.134 0.000 2.485 304 D HA 0.065 4.707 4.640 0.004 0.000 0.229 304 D C 0.763 177.109 176.300 0.076 0.000 1.101 304 D CA -0.326 53.726 54.000 0.086 0.000 0.906 304 D CB 0.820 41.651 40.800 0.052 0.000 1.019 304 D HN 0.381 nan 8.370 nan 0.000 0.516 305 K N 1.466 121.922 120.400 0.093 0.000 2.737 305 K HA -0.143 4.180 4.320 0.004 0.000 0.206 305 K C 0.515 177.157 176.600 0.070 0.000 0.986 305 K CA 0.418 56.755 56.287 0.082 0.000 1.006 305 K CB -1.116 31.425 32.500 0.068 0.000 0.824 305 K HN 0.458 nan 8.250 nan 0.000 0.484 306 Q N 0.551 120.393 119.800 0.069 0.000 2.163 306 Q HA 0.116 4.458 4.340 0.004 0.000 0.267 306 Q C -0.849 175.189 176.000 0.064 0.000 0.833 306 Q CA -0.463 55.389 55.803 0.082 0.000 1.033 306 Q CB 0.128 28.942 28.738 0.125 0.000 1.318 306 Q HN 0.404 nan 8.270 nan 0.000 0.396 307 E N 0.049 120.271 120.200 0.037 0.000 2.129 307 E HA 0.537 4.889 4.350 0.004 0.000 0.268 307 E C 0.933 177.547 176.600 0.023 0.000 0.900 307 E CA 0.202 56.618 56.400 0.026 0.000 0.755 307 E CB 1.323 31.020 29.700 -0.005 0.000 1.117 307 E HN 0.370 nan 8.360 nan 0.000 0.410 308 G N 4.447 113.268 108.800 0.035 0.000 2.434 308 G HA2 -0.174 3.788 3.960 0.004 0.000 0.214 308 G HA3 -0.174 3.788 3.960 0.004 0.000 0.214 308 G C 0.454 175.386 174.900 0.052 0.000 1.202 308 G CA 0.170 45.294 45.100 0.041 0.000 0.788 308 G HN 0.563 nan 8.290 nan 0.000 0.539 309 E N -0.650 119.582 120.200 0.054 0.000 2.404 309 E HA 0.112 4.464 4.350 0.004 0.000 0.261 309 E C -0.747 175.921 176.600 0.113 0.000 1.074 309 E CA -0.797 55.657 56.400 0.090 0.000 0.917 309 E CB 0.825 30.572 29.700 0.077 0.000 0.965 309 E HN 0.348 nan 8.360 nan 0.000 0.433 310 W N 3.599 124.889 121.300 -0.017 0.000 2.210 310 W HA 0.138 4.800 4.660 0.004 0.000 0.330 310 W C -1.980 174.523 176.519 -0.026 0.000 1.334 310 W CA -1.422 55.909 57.345 -0.023 0.000 1.227 310 W CB 0.305 29.753 29.460 -0.020 0.000 1.178 310 W HN 0.311 nan 8.180 nan 0.000 0.560 311 P HA 0.083 nan 4.420 nan 0.000 0.282 311 P C -0.260 176.807 177.300 -0.388 0.000 1.274 311 P CA -0.278 62.207 63.100 -1.025 0.000 0.770 311 P CB 1.158 32.232 31.700 -1.043 0.000 0.867 312 T N 2.119 116.559 114.554 -0.189 0.000 2.934 312 T HA 0.311 4.663 4.350 0.004 0.000 0.306 312 T C 1.484 176.100 174.700 -0.141 0.000 1.042 312 T CA 1.497 63.546 62.100 -0.084 0.000 1.145 312 T CB -0.490 68.379 68.868 0.003 0.000 0.982 312 T HN 0.795 nan 8.240 nan 0.000 0.544 313 G N 3.195 111.933 108.800 -0.103 0.000 2.234 313 G HA2 -0.196 3.766 3.960 0.004 0.000 0.260 313 G HA3 -0.196 3.766 3.960 0.004 0.000 0.260 313 G C 0.065 174.842 174.900 -0.205 0.000 0.987 313 G CA 0.394 45.420 45.100 -0.123 0.000 0.625 313 G HN 0.769 nan 8.290 nan 0.000 0.532 314 L N -0.343 120.736 121.223 -0.240 0.000 2.331 314 L HA 0.714 5.056 4.340 0.004 0.000 0.275 314 L C 0.781 177.572 176.870 -0.132 0.000 1.022 314 L CA -0.996 53.690 54.840 -0.256 0.000 0.812 314 L CB 1.829 43.686 42.059 -0.338 0.000 1.257 314 L HN 0.037 nan 8.230 nan 0.000 0.435 315 R N 2.870 123.329 120.500 -0.069 0.000 2.748 315 R HA 0.289 4.631 4.340 0.004 0.000 0.283 315 R C 0.632 176.917 176.300 -0.024 0.000 1.507 315 R CA -0.240 55.843 56.100 -0.027 0.000 1.666 315 R CB 0.529 30.841 30.300 0.021 0.000 1.237 315 R HN 0.642 nan 8.270 nan 0.000 0.633 316 L N 0.060 121.247 121.223 -0.060 0.000 2.265 316 L HA -0.177 4.165 4.340 0.004 0.000 0.215 316 L C 2.255 179.118 176.870 -0.012 0.000 1.117 316 L CA 1.476 56.290 54.840 -0.044 0.000 0.782 316 L CB -0.408 41.603 42.059 -0.080 0.000 0.914 316 L HN 0.428 nan 8.230 nan 0.000 0.441 317 S N -0.269 115.426 115.700 -0.008 0.000 2.442 317 S HA -0.137 4.335 4.470 0.004 0.000 0.236 317 S C 1.977 176.591 174.600 0.023 0.000 1.007 317 S CA 0.535 58.740 58.200 0.009 0.000 0.965 317 S CB -0.303 62.902 63.200 0.009 0.000 0.773 317 S HN 0.439 nan 8.310 nan 0.000 0.504 318 R N 0.500 121.015 120.500 0.025 0.000 2.236 318 R HA 0.275 4.618 4.340 0.004 0.000 0.208 318 R C 0.302 176.626 176.300 0.041 0.000 1.036 318 R CA 0.246 56.366 56.100 0.033 0.000 1.001 318 R CB -0.406 29.913 30.300 0.032 0.000 0.896 318 R HN 0.473 nan 8.270 nan 0.000 0.464 319 I N 1.363 121.960 120.570 0.046 0.000 2.587 319 I HA 0.044 4.216 4.170 0.004 0.000 0.284 319 I C 0.881 177.045 176.117 0.079 0.000 1.134 319 I CA 0.554 61.898 61.300 0.073 0.000 1.410 319 I CB 0.583 38.631 38.000 0.080 0.000 1.392 319 I HN 0.237 nan 8.210 nan 0.000 0.545 320 G N 3.874 112.733 108.800 0.097 0.000 2.369 320 G HA2 0.304 4.267 3.960 0.004 0.000 0.293 320 G HA3 0.304 4.267 3.960 0.004 0.000 0.293 320 G C -0.531 174.424 174.900 0.091 0.000 1.301 320 G CA -0.496 44.658 45.100 0.090 0.000 0.913 320 G HN 0.832 nan 8.290 nan 0.000 0.540 321 G N -0.753 108.102 108.800 0.091 0.000 2.594 321 G HA2 0.659 4.622 3.960 0.004 0.000 0.243 321 G HA3 0.659 4.622 3.960 0.004 0.000 0.243 321 G C 0.369 175.331 174.900 0.103 0.000 1.229 321 G CA 0.418 45.578 45.100 0.100 0.000 0.843 321 G HN 1.580 nan 8.290 nan 0.000 0.578 322 I N -1.312 119.315 120.570 0.096 0.000 3.145 322 I HA 0.793 4.965 4.170 0.004 0.000 0.313 322 I C -0.365 175.813 176.117 0.102 0.000 1.122 322 I CA -1.274 60.049 61.300 0.039 0.000 0.987 322 I CB 2.796 40.785 38.000 -0.017 0.000 1.236 322 I HN 0.795 nan 8.210 nan 0.000 0.453 323 H N 0.000 119.091 119.070 0.035 0.000 2.539 323 H HA 0.000 4.559 4.556 0.005 0.000 0.296 323 H CA 0.000 56.069 56.048 0.035 0.000 1.023 323 H CB 0.000 29.792 29.762 0.049 0.000 1.292 323 H HN 0.000 nan 8.280 nan 0.000 0.496