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 3cue_1_I DATA FIRST_RESID 1 DATA SEQUENCE MGIYSFWIFD RHCNCIFDRE WXXXXXXXXX XXXXKQNEED AKLLYGMIFS DATA SEQUENCE LRSITQKLSK GSVKNDIRSI STGKYRVHTY CTASGLWFVL LSDFKQQSYT DATA SEQUENCE QVLQYIYSHI YVKYVSNNLL SPYDFAENEN EMRGQGTRKI TNRNFISVLE DATA SEQUENCE SFLAPM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.107 176.300 -0.322 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.060 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 G N 1.065 109.722 108.800 -0.237 0.000 2.594 2 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.297 2 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.297 2 G C -0.140 174.493 174.900 -0.446 0.000 1.273 2 G CA 0.211 45.157 45.100 -0.256 0.000 0.974 2 G HN 1.544 nan 8.290 nan 0.000 0.552 3 I N -1.552 118.742 120.570 -0.460 0.000 2.472 3 I HA 0.558 4.727 4.170 -0.000 0.000 0.290 3 I C 0.941 176.829 176.117 -0.381 0.000 1.016 3 I CA -0.873 60.166 61.300 -0.436 0.000 1.348 3 I CB 1.029 38.856 38.000 -0.288 0.000 1.417 3 I HN 0.638 nan 8.210 nan 0.000 0.521 4 Y N 3.032 123.208 120.300 -0.207 0.000 2.347 4 Y HA 0.054 4.604 4.550 -0.000 0.000 0.294 4 Y C 0.927 176.838 175.900 0.018 0.000 1.117 4 Y CA 0.089 58.106 58.100 -0.138 0.000 1.184 4 Y CB 0.526 38.950 38.460 -0.060 0.000 1.047 4 Y HN 0.828 nan 8.280 nan 0.000 0.546 5 S N -1.004 114.860 115.700 0.273 0.000 2.558 5 S HA 0.320 4.790 4.470 -0.000 0.000 0.277 5 S C -1.531 173.227 174.600 0.264 0.000 1.143 5 S CA -0.905 57.383 58.200 0.146 0.000 0.865 5 S CB 1.627 64.813 63.200 -0.024 0.000 1.102 5 S HN 0.083 nan 8.310 nan 0.000 0.454 6 F N 2.209 122.093 119.950 -0.109 0.000 2.469 6 F HA 0.819 5.346 4.527 -0.000 0.000 0.332 6 F C -1.376 174.350 175.800 -0.122 0.000 1.103 6 F CA -1.076 56.979 58.000 0.091 0.000 0.979 6 F CB 1.038 40.163 39.000 0.208 0.000 1.137 6 F HN 0.717 nan 8.300 nan 0.000 0.463 7 W N 8.197 129.236 121.300 -0.435 0.000 2.957 7 W HA 0.509 5.169 4.660 -0.000 0.000 0.336 7 W C -1.344 174.646 176.519 -0.882 0.000 1.087 7 W CA -0.906 56.075 57.345 -0.607 0.000 1.235 7 W CB 2.163 31.434 29.460 -0.315 0.000 1.399 7 W HN 0.285 nan 8.180 nan 0.000 0.480 8 I N 3.317 123.466 120.570 -0.701 0.000 2.493 8 I HA 0.429 4.599 4.170 -0.000 0.000 0.298 8 I C -0.922 174.806 176.117 -0.647 0.000 0.998 8 I CA -0.858 60.083 61.300 -0.599 0.000 1.137 8 I CB 1.448 39.226 38.000 -0.370 0.000 1.310 8 I HN 0.089 nan 8.210 nan 0.000 0.445 9 F N 3.297 123.105 119.950 -0.237 0.000 2.460 9 F HA 0.261 4.788 4.527 -0.000 0.000 0.341 9 F C 0.457 176.067 175.800 -0.317 0.000 1.130 9 F CA -0.749 57.089 58.000 -0.271 0.000 0.962 9 F CB 1.206 40.001 39.000 -0.341 0.000 1.171 9 F HN 0.426 nan 8.300 nan 0.000 0.436 10 D N 1.835 122.132 120.400 -0.172 0.000 2.261 10 D HA -0.081 4.559 4.640 -0.000 0.000 0.233 10 D C 1.152 177.302 176.300 -0.249 0.000 1.348 10 D CA 0.416 54.292 54.000 -0.205 0.000 0.886 10 D CB 0.738 41.417 40.800 -0.202 0.000 1.227 10 D HN 0.695 nan 8.370 nan 0.000 0.498 11 R N 0.226 120.553 120.500 -0.289 0.000 2.427 11 R HA 0.153 4.493 4.340 -0.000 0.000 0.262 11 R C 0.248 176.348 176.300 -0.333 0.000 0.943 11 R CA 0.071 56.037 56.100 -0.223 0.000 1.081 11 R CB 0.085 30.271 30.300 -0.190 0.000 1.166 11 R HN 0.312 nan 8.270 nan 0.000 0.534 12 H N -0.216 118.707 119.070 -0.245 0.000 2.674 12 H HA 0.262 4.818 4.556 -0.000 0.000 0.274 12 H C 0.115 175.213 175.328 -0.384 0.000 1.121 12 H CA -0.952 54.926 56.048 -0.284 0.000 1.132 12 H CB 0.404 29.985 29.762 -0.302 0.000 1.606 12 H HN 0.294 nan 8.280 nan 0.000 0.558 13 C N 0.675 119.680 119.300 -0.492 0.000 4.465 13 C HA -0.175 4.285 4.460 -0.000 0.000 0.274 13 C C 0.795 175.240 174.990 -0.909 0.000 1.337 13 C CA -0.070 58.349 59.018 -0.999 0.000 1.822 13 C CB -2.509 24.870 27.740 -0.602 0.000 1.357 13 C HN 0.553 nan 8.230 nan 0.000 0.753 14 N N -0.302 118.095 118.700 -0.504 0.000 2.492 14 N HA 0.518 5.258 4.740 -0.000 0.000 0.289 14 N C -0.312 175.081 175.510 -0.196 0.000 1.133 14 N CA 0.008 52.884 53.050 -0.290 0.000 0.961 14 N CB 1.565 39.962 38.487 -0.150 0.000 1.186 14 N HN 0.574 nan 8.380 nan 0.000 0.493 15 C N 4.163 123.394 119.300 -0.115 0.000 2.265 15 C HA 0.485 4.945 4.460 -0.000 0.000 0.332 15 C C 1.825 176.735 174.990 -0.134 0.000 1.248 15 C CA -0.560 58.371 59.018 -0.145 0.000 1.727 15 C CB -1.589 26.106 27.740 -0.075 0.000 2.348 15 C HN 0.723 nan 8.230 nan 0.000 0.519 16 I N 3.368 123.838 120.570 -0.168 0.000 2.556 16 I HA 0.238 4.408 4.170 -0.000 0.000 0.251 16 I C 0.059 176.211 176.117 0.058 0.000 1.105 16 I CA 0.692 61.959 61.300 -0.054 0.000 1.436 16 I CB 0.054 38.026 38.000 -0.047 0.000 1.139 16 I HN 0.473 nan 8.210 nan 0.000 0.438 17 F N 0.924 120.705 119.950 -0.282 0.000 2.569 17 F HA 0.371 4.897 4.527 -0.000 0.000 0.312 17 F C -1.019 174.543 175.800 -0.396 0.000 1.109 17 F CA -1.109 56.745 58.000 -0.243 0.000 0.919 17 F CB 1.257 40.186 39.000 -0.118 0.000 1.211 17 F HN -0.114 nan 8.300 nan 0.000 0.446 18 D N 3.493 123.353 120.400 -0.901 0.000 2.592 18 D HA 0.677 5.317 4.640 -0.000 0.000 0.259 18 D C -0.915 174.858 176.300 -0.879 0.000 1.144 18 D CA -0.532 52.900 54.000 -0.947 0.000 1.080 18 D CB 1.075 41.498 40.800 -0.627 0.000 1.225 18 D HN 0.264 nan 8.370 nan 0.000 0.619 19 R N 0.076 120.121 120.500 -0.758 0.000 3.737 19 R HA 0.144 4.484 4.340 -0.000 0.000 0.240 19 R C -1.199 174.921 176.300 -0.300 0.000 1.044 19 R CA -0.274 55.597 56.100 -0.382 0.000 1.164 19 R CB 1.124 31.363 30.300 -0.102 0.000 1.244 19 R HN 0.528 nan 8.270 nan 0.000 0.537 20 E N 1.258 121.401 120.200 -0.094 0.000 2.762 20 E HA 0.536 4.885 4.350 -0.000 0.000 0.193 20 E C -0.277 176.469 176.600 0.244 0.000 0.700 20 E CA -0.251 56.163 56.400 0.023 0.000 1.196 20 E CB 1.410 31.110 29.700 0.001 0.000 1.804 20 E HN 0.486 nan 8.360 nan 0.000 0.381 36 Q N 0.902 120.711 119.800 0.015 0.000 2.119 36 Q HA 0.061 4.401 4.340 -0.000 0.000 0.201 36 Q C 1.187 177.211 176.000 0.040 0.000 0.972 36 Q CA 1.324 57.141 55.803 0.022 0.000 0.847 36 Q CB -0.094 28.655 28.738 0.019 0.000 0.903 36 Q HN 0.271 nan 8.270 nan 0.000 0.433 37 N N 1.321 120.050 118.700 0.048 0.000 2.166 37 N HA -0.190 4.550 4.740 -0.000 0.000 0.186 37 N C 1.740 177.325 175.510 0.125 0.000 1.019 37 N CA 1.525 54.629 53.050 0.090 0.000 0.856 37 N CB -0.090 38.435 38.487 0.063 0.000 0.993 37 N HN 0.510 nan 8.380 nan 0.000 0.426 38 E N 1.786 122.033 120.200 0.080 0.000 2.118 38 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 38 E C 1.788 178.437 176.600 0.082 0.000 0.992 38 E CA 1.231 57.679 56.400 0.080 0.000 0.804 38 E CB -0.392 29.330 29.700 0.036 0.000 0.741 38 E HN 0.561 nan 8.360 nan 0.000 0.458 39 E N 1.513 121.749 120.200 0.060 0.000 2.106 39 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 39 E C 1.207 177.835 176.600 0.047 0.000 0.984 39 E CA 1.542 57.969 56.400 0.045 0.000 0.806 39 E CB -0.195 29.523 29.700 0.029 0.000 0.750 39 E HN 0.183 nan 8.360 nan 0.000 0.458 40 D N 1.198 121.635 120.400 0.061 0.000 2.149 40 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 40 D C 1.938 178.225 176.300 -0.022 0.000 0.990 40 D CA 1.762 55.779 54.000 0.028 0.000 0.839 40 D CB -0.235 40.606 40.800 0.069 0.000 0.948 40 D HN 0.404 nan 8.370 nan 0.000 0.460 41 A N 0.645 123.502 122.820 0.061 0.000 1.930 41 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 41 A C 1.965 179.640 177.584 0.151 0.000 1.175 41 A CA 1.265 53.343 52.037 0.068 0.000 0.627 41 A CB -0.298 18.862 19.000 0.268 0.000 0.815 41 A HN 0.127 nan 8.150 nan 0.000 0.443 42 K N -0.353 120.112 120.400 0.107 0.000 2.032 42 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 42 K C 1.904 178.534 176.600 0.050 0.000 1.048 42 K CA 1.677 58.020 56.287 0.093 0.000 0.927 42 K CB -0.546 31.984 32.500 0.050 0.000 0.712 42 K HN 0.591 nan 8.250 nan 0.000 0.441 43 L N -0.221 121.002 121.223 -0.001 0.000 2.072 43 L HA -0.041 4.299 4.340 -0.000 0.000 0.205 43 L C 2.066 178.878 176.870 -0.096 0.000 1.079 43 L CA 1.385 56.201 54.840 -0.040 0.000 0.752 43 L CB -1.038 41.000 42.059 -0.035 0.000 0.906 43 L HN 0.043 nan 8.230 nan 0.000 0.436 44 L N -1.566 119.580 121.223 -0.128 0.000 2.083 44 L HA -0.234 4.106 4.340 -0.000 0.000 0.209 44 L C 2.741 179.421 176.870 -0.316 0.000 1.083 44 L CA 1.346 56.059 54.840 -0.211 0.000 0.752 44 L CB -0.462 41.390 42.059 -0.345 0.000 0.899 44 L HN 0.475 nan 8.230 nan 0.000 0.433 45 Y N 0.454 120.463 120.300 -0.485 0.000 2.207 45 Y HA -0.153 4.396 4.550 -0.000 0.000 0.287 45 Y C 2.105 177.771 175.900 -0.389 0.000 1.156 45 Y CA 1.460 59.066 58.100 -0.823 0.000 1.182 45 Y CB -0.852 37.231 38.460 -0.628 0.000 0.979 45 Y HN 0.146 nan 8.280 nan 0.000 0.521 46 G N 0.294 108.832 108.800 -0.436 0.000 2.394 46 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.215 46 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.215 46 G C 1.763 176.543 174.900 -0.200 0.000 1.165 46 G CA 0.870 45.783 45.100 -0.312 0.000 0.784 46 G HN 0.531 nan 8.290 nan 0.000 0.535 47 M N 0.384 119.882 119.600 -0.170 0.000 2.108 47 M HA -0.018 4.461 4.480 -0.000 0.000 0.261 47 M C 2.110 178.343 176.300 -0.111 0.000 1.066 47 M CA 1.519 56.752 55.300 -0.111 0.000 1.107 47 M CB -0.147 32.406 32.600 -0.078 0.000 1.356 47 M HN 0.091 nan 8.290 nan 0.000 0.406 48 I N -0.203 120.284 120.570 -0.137 0.000 2.353 48 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 48 I C 2.401 178.513 176.117 -0.008 0.000 1.119 48 I CA 1.355 62.632 61.300 -0.038 0.000 1.417 48 I CB -1.748 36.267 38.000 0.027 0.000 1.078 48 I HN 0.375 nan 8.210 nan 0.000 0.421 49 F N 2.519 122.263 119.950 -0.343 0.000 2.113 49 F HA -0.201 4.326 4.527 -0.000 0.000 0.297 49 F C 2.801 178.504 175.800 -0.161 0.000 1.103 49 F CA 1.621 59.438 58.000 -0.306 0.000 1.248 49 F CB -0.449 38.146 39.000 -0.674 0.000 0.999 49 F HN 0.128 nan 8.300 nan 0.000 0.475 50 S N 0.635 116.127 115.700 -0.347 0.000 2.355 50 S HA -0.182 4.288 4.470 -0.000 0.000 0.222 50 S C 2.209 176.629 174.600 -0.299 0.000 1.031 50 S CA 1.453 59.426 58.200 -0.379 0.000 0.993 50 S CB -1.184 61.911 63.200 -0.176 0.000 0.859 50 S HN 0.456 nan 8.310 nan 0.000 0.453 51 L N 1.173 122.281 121.223 -0.192 0.000 2.093 51 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 51 L C 3.150 179.932 176.870 -0.147 0.000 1.085 51 L CA 1.330 56.087 54.840 -0.138 0.000 0.755 51 L CB -0.456 41.551 42.059 -0.087 0.000 0.904 51 L HN 0.365 nan 8.230 nan 0.000 0.435 52 R N -0.485 119.921 120.500 -0.158 0.000 2.073 52 R HA -0.191 4.149 4.340 -0.000 0.000 0.234 52 R C 2.482 178.673 176.300 -0.181 0.000 1.134 52 R CA 1.918 57.938 56.100 -0.133 0.000 0.952 52 R CB -0.219 30.047 30.300 -0.058 0.000 0.850 52 R HN 0.145 nan 8.270 nan 0.000 0.433 53 S N 0.393 115.904 115.700 -0.314 0.000 2.387 53 S HA -0.062 4.408 4.470 -0.000 0.000 0.226 53 S C 1.905 176.394 174.600 -0.186 0.000 1.026 53 S CA 0.840 58.874 58.200 -0.278 0.000 0.972 53 S CB -0.177 62.760 63.200 -0.437 0.000 0.814 53 S HN 0.424 nan 8.310 nan 0.000 0.477 54 I N 0.904 121.361 120.570 -0.187 0.000 2.208 54 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 54 I C 2.043 178.102 176.117 -0.096 0.000 1.097 54 I CA 1.513 62.737 61.300 -0.127 0.000 1.363 54 I CB -0.340 37.590 38.000 -0.117 0.000 1.051 54 I HN 0.308 nan 8.210 nan 0.000 0.413 55 T N 0.403 114.899 114.554 -0.098 0.000 2.821 55 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 55 T C 1.771 176.432 174.700 -0.065 0.000 1.046 55 T CA 1.135 63.191 62.100 -0.072 0.000 1.139 55 T CB -0.132 68.696 68.868 -0.067 0.000 0.871 55 T HN 0.471 nan 8.240 nan 0.000 0.454 56 Q N 0.494 120.248 119.800 -0.077 0.000 2.050 56 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 56 Q C 2.456 178.428 176.000 -0.047 0.000 0.980 56 Q CA 0.897 56.664 55.803 -0.059 0.000 0.840 56 Q CB -0.084 28.618 28.738 -0.060 0.000 0.898 56 Q HN 0.191 nan 8.270 nan 0.000 0.424 57 K N 0.797 121.164 120.400 -0.054 0.000 2.103 57 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 57 K C 1.226 177.805 176.600 -0.036 0.000 1.052 57 K CA 0.440 56.702 56.287 -0.041 0.000 0.945 57 K CB -0.253 32.219 32.500 -0.046 0.000 0.722 57 K HN 0.110 nan 8.250 nan 0.000 0.443 58 L N 2.245 123.444 121.223 -0.041 0.000 2.930 58 L HA 0.042 4.382 4.340 -0.000 0.000 0.250 58 L C -0.341 176.511 176.870 -0.030 0.000 1.320 58 L CA 0.102 54.921 54.840 -0.035 0.000 1.163 58 L CB -1.088 40.947 42.059 -0.040 0.000 1.542 58 L HN 0.018 nan 8.230 nan 0.000 0.428 59 S N -0.817 114.867 115.700 -0.026 0.000 2.549 59 S HA 0.753 5.223 4.470 -0.000 0.000 0.280 59 S C -0.693 173.896 174.600 -0.017 0.000 1.109 59 S CA -0.992 57.194 58.200 -0.022 0.000 0.905 59 S CB 1.874 65.060 63.200 -0.024 0.000 1.081 59 S HN 0.269 nan 8.310 nan 0.000 0.477 60 K N 1.313 121.705 120.400 -0.014 0.000 2.413 60 K HA 0.809 5.129 4.320 -0.000 0.000 0.257 60 K C 0.160 176.754 176.600 -0.009 0.000 0.946 60 K CA -0.364 55.917 56.287 -0.011 0.000 0.823 60 K CB 1.686 34.180 32.500 -0.010 0.000 1.109 60 K HN 1.187 nan 8.250 nan 0.000 0.427 61 G N -0.001 108.794 108.800 -0.007 0.000 2.339 61 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.275 61 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.275 61 G C -0.604 174.293 174.900 -0.004 0.000 1.323 61 G CA -0.360 44.737 45.100 -0.005 0.000 0.927 61 G HN 0.328 nan 8.290 nan 0.000 0.486 62 S N -1.322 114.376 115.700 -0.002 0.000 2.603 62 S HA 0.335 4.805 4.470 -0.000 0.000 0.232 62 S C 1.817 176.417 174.600 0.000 0.000 1.016 62 S CA 1.178 59.378 58.200 -0.000 0.000 0.976 62 S CB 0.217 63.419 63.200 0.002 0.000 0.921 62 S HN 0.832 nan 8.310 nan 0.000 0.516 63 V N 1.510 121.423 119.914 -0.002 0.000 2.500 63 V HA 0.222 4.342 4.120 -0.000 0.000 0.243 63 V C 0.236 176.327 176.094 -0.005 0.000 1.039 63 V CA 0.485 62.784 62.300 -0.002 0.000 1.053 63 V CB -0.494 31.327 31.823 -0.003 0.000 0.695 63 V HN 0.399 nan 8.190 nan 0.000 0.463 64 K N 1.421 121.815 120.400 -0.009 0.000 4.215 64 K HA -0.153 4.167 4.320 -0.000 0.000 0.318 64 K C -0.186 176.401 176.600 -0.021 0.000 1.077 64 K CA 0.338 56.616 56.287 -0.014 0.000 0.979 64 K CB -1.906 30.587 32.500 -0.011 0.000 1.497 64 K HN 0.616 nan 8.250 nan 0.000 0.436 65 N N 1.721 120.407 118.700 -0.022 0.000 2.237 65 N HA -0.066 4.674 4.740 -0.000 0.000 0.245 65 N C -0.542 174.945 175.510 -0.037 0.000 1.239 65 N CA 1.013 54.047 53.050 -0.025 0.000 0.842 65 N CB 0.497 38.969 38.487 -0.025 0.000 1.089 65 N HN 0.212 nan 8.380 nan 0.000 0.454 66 D N 0.667 121.046 120.400 -0.036 0.000 2.547 66 D HA 0.293 4.933 4.640 -0.000 0.000 0.231 66 D C -0.484 175.794 176.300 -0.037 0.000 1.099 66 D CA -0.482 53.486 54.000 -0.053 0.000 0.901 66 D CB 0.956 41.719 40.800 -0.062 0.000 1.478 66 D HN 0.415 nan 8.370 nan 0.000 0.471 67 I N 0.405 120.946 120.570 -0.047 0.000 2.691 67 I HA 0.124 4.294 4.170 -0.000 0.000 0.288 67 I C 1.682 177.807 176.117 0.012 0.000 1.143 67 I CA 0.140 61.427 61.300 -0.023 0.000 1.364 67 I CB -0.397 37.589 38.000 -0.023 0.000 1.435 67 I HN 0.301 nan 8.210 nan 0.000 0.551 68 R N 3.494 124.003 120.500 0.016 0.000 2.072 68 R HA 0.084 4.424 4.340 -0.000 0.000 0.221 68 R C 0.798 177.136 176.300 0.064 0.000 1.166 68 R CA 1.183 57.307 56.100 0.041 0.000 0.917 68 R CB 0.067 30.380 30.300 0.022 0.000 0.815 68 R HN 0.741 nan 8.270 nan 0.000 0.444 69 S N -0.707 115.013 115.700 0.032 0.000 2.566 69 S HA 0.547 5.017 4.470 -0.000 0.000 0.298 69 S C -0.821 173.752 174.600 -0.044 0.000 1.083 69 S CA -0.835 57.361 58.200 -0.006 0.000 0.978 69 S CB 1.308 64.491 63.200 -0.028 0.000 1.073 69 S HN 0.218 nan 8.310 nan 0.000 0.491 70 I N 2.906 123.429 120.570 -0.079 0.000 2.447 70 I HA 0.388 4.558 4.170 -0.000 0.000 0.287 70 I C -0.529 175.520 176.117 -0.114 0.000 1.023 70 I CA -0.235 61.023 61.300 -0.069 0.000 1.083 70 I CB 2.280 40.258 38.000 -0.037 0.000 1.245 70 I HN 0.539 nan 8.210 nan 0.000 0.434 71 S N 3.279 118.932 115.700 -0.079 0.000 2.532 71 S HA 0.685 5.154 4.470 -0.000 0.000 0.301 71 S C -0.302 174.239 174.600 -0.098 0.000 1.083 71 S CA -0.584 57.604 58.200 -0.021 0.000 1.025 71 S CB 2.303 65.614 63.200 0.185 0.000 1.056 71 S HN 0.612 nan 8.310 nan 0.000 0.494 72 T N 0.355 114.791 114.554 -0.197 0.000 2.724 72 T HA 0.568 4.918 4.350 -0.000 0.000 0.274 72 T C 1.482 176.037 174.700 -0.241 0.000 0.984 72 T CA 0.058 61.974 62.100 -0.306 0.000 1.024 72 T CB 0.895 69.360 68.868 -0.672 0.000 1.320 72 T HN 0.649 nan 8.240 nan 0.000 0.555 73 G N 0.598 109.281 108.800 -0.196 0.000 2.422 73 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.218 73 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.218 73 G C 1.011 175.795 174.900 -0.193 0.000 1.146 73 G CA 0.764 45.754 45.100 -0.184 0.000 0.769 73 G HN 0.471 nan 8.290 nan 0.000 0.547 74 K N -0.893 119.476 120.400 -0.051 0.000 2.501 74 K HA 0.266 4.586 4.320 -0.000 0.000 0.204 74 K C -0.549 176.262 176.600 0.352 0.000 1.067 74 K CA -0.347 55.998 56.287 0.096 0.000 1.060 74 K CB 0.832 33.433 32.500 0.168 0.000 0.873 74 K HN 0.625 nan 8.250 nan 0.000 0.540 75 Y N -1.851 118.596 120.300 0.245 0.000 2.930 75 Y HA 0.598 5.148 4.550 -0.000 0.000 0.336 75 Y C -1.710 174.384 175.900 0.323 0.000 1.416 75 Y CA -1.575 56.720 58.100 0.325 0.000 1.091 75 Y CB 0.964 39.571 38.460 0.244 0.000 1.631 75 Y HN -0.145 nan 8.280 nan 0.000 0.436 76 R N 0.661 121.337 120.500 0.293 0.000 2.629 76 R HA 0.628 4.968 4.340 -0.000 0.000 0.266 76 R C -2.025 174.262 176.300 -0.022 0.000 1.051 76 R CA -0.600 55.457 56.100 -0.071 0.000 0.895 76 R CB 2.403 32.422 30.300 -0.468 0.000 1.246 76 R HN 1.169 nan 8.270 nan 0.000 0.459 77 V N 1.210 121.081 119.914 -0.072 0.000 2.260 77 V HA 0.451 4.571 4.120 -0.000 0.000 0.262 77 V C -0.143 175.966 176.094 0.026 0.000 1.163 77 V CA -0.720 61.620 62.300 0.067 0.000 1.194 77 V CB 0.234 32.160 31.823 0.172 0.000 1.339 77 V HN 0.708 nan 8.190 nan 0.000 0.492 78 H N 1.723 120.866 119.070 0.122 0.000 3.125 78 H HA 0.178 4.734 4.556 -0.000 0.000 0.310 78 H C 0.386 175.854 175.328 0.232 0.000 0.980 78 H CA 0.803 56.938 56.048 0.145 0.000 1.422 78 H CB 0.678 30.532 29.762 0.154 0.000 1.432 78 H HN 0.594 nan 8.280 nan 0.000 0.577 79 T N 3.523 118.263 114.554 0.309 0.000 2.940 79 T HA 0.391 4.741 4.350 -0.000 0.000 0.288 79 T C -0.651 174.280 174.700 0.384 0.000 1.033 79 T CA -0.681 61.619 62.100 0.333 0.000 1.033 79 T CB 1.632 70.631 68.868 0.218 0.000 1.079 79 T HN 0.645 nan 8.240 nan 0.000 0.496 80 Y N 0.769 121.199 120.300 0.216 0.000 2.274 80 Y HA 0.436 4.986 4.550 -0.000 0.000 0.323 80 Y C -1.262 174.696 175.900 0.096 0.000 1.171 80 Y CA -1.040 57.148 58.100 0.147 0.000 1.163 80 Y CB 0.638 39.216 38.460 0.196 0.000 1.183 80 Y HN 0.662 nan 8.280 nan 0.000 0.424 81 C N 3.321 122.624 119.300 0.004 0.000 2.391 81 C HA 0.609 5.068 4.460 -0.000 0.000 0.339 81 C C 0.455 175.200 174.990 -0.408 0.000 1.205 81 C CA -0.293 58.518 59.018 -0.344 0.000 1.937 81 C CB 1.593 28.974 27.740 -0.597 0.000 2.341 81 C HN 0.835 nan 8.230 nan 0.000 0.516 82 T N 1.277 115.587 114.554 -0.407 0.000 2.874 82 T HA 0.410 4.760 4.350 -0.000 0.000 0.281 82 T C 0.926 175.519 174.700 -0.179 0.000 0.994 82 T CA -0.129 61.789 62.100 -0.304 0.000 1.015 82 T CB 1.194 69.933 68.868 -0.216 0.000 1.028 82 T HN 0.830 nan 8.240 nan 0.000 0.523 83 A N 0.688 123.459 122.820 -0.082 0.000 2.267 83 A HA 0.180 4.500 4.320 -0.000 0.000 0.213 83 A C 2.063 179.654 177.584 0.010 0.000 1.192 83 A CA 0.483 52.503 52.037 -0.029 0.000 0.851 83 A CB -0.316 18.688 19.000 0.006 0.000 0.881 83 A HN 0.737 nan 8.150 nan 0.000 0.494 84 S N -1.721 113.991 115.700 0.020 0.000 2.511 84 S HA 0.427 4.897 4.470 -0.000 0.000 0.214 84 S C 1.027 175.663 174.600 0.060 0.000 0.997 84 S CA 0.779 59.011 58.200 0.053 0.000 0.908 84 S CB -0.086 63.164 63.200 0.084 0.000 0.803 84 S HN 1.871 nan 8.310 nan 0.000 0.504 85 G N 1.059 109.889 108.800 0.049 0.000 2.956 85 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.263 85 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.263 85 G C -0.991 174.069 174.900 0.267 0.000 1.090 85 G CA -0.335 44.883 45.100 0.197 0.000 1.185 85 G HN 0.488 nan 8.290 nan 0.000 0.566 86 L N 1.106 122.420 121.223 0.151 0.000 2.518 86 L HA 0.420 4.760 4.340 -0.000 0.000 0.262 86 L C 0.232 177.138 176.870 0.059 0.000 0.982 86 L CA -0.887 53.989 54.840 0.059 0.000 0.873 86 L CB 0.986 42.926 42.059 -0.198 0.000 1.198 86 L HN 0.464 nan 8.230 nan 0.000 0.427 87 W N 3.506 124.709 121.300 -0.162 0.000 2.419 87 W HA 0.251 4.911 4.660 -0.000 0.000 0.312 87 W C -0.480 175.990 176.519 -0.082 0.000 1.323 87 W CA -0.362 56.987 57.345 0.006 0.000 1.293 87 W CB 0.692 30.268 29.460 0.194 0.000 1.324 87 W HN 0.345 nan 8.180 nan 0.000 0.512 88 F N 3.080 123.249 119.950 0.366 0.000 2.334 88 F HA 0.326 4.853 4.527 -0.000 0.000 0.367 88 F C 0.317 176.438 175.800 0.535 0.000 1.115 88 F CA -0.407 57.853 58.000 0.434 0.000 1.116 88 F CB 0.725 39.990 39.000 0.441 0.000 1.230 88 F HN -0.114 nan 8.300 nan 0.000 0.484 89 V N 5.592 125.891 119.914 0.643 0.000 2.630 89 V HA 0.682 4.802 4.120 -0.000 0.000 0.305 89 V C -1.228 175.295 176.094 0.716 0.000 1.046 89 V CA -0.712 61.977 62.300 0.648 0.000 0.934 89 V CB 2.087 34.315 31.823 0.676 0.000 1.003 89 V HN 0.518 nan 8.190 nan 0.000 0.451 90 L N 6.308 127.898 121.223 0.612 0.000 2.493 90 L HA 0.587 4.927 4.340 -0.000 0.000 0.265 90 L C -1.515 175.585 176.870 0.383 0.000 0.954 90 L CA -0.228 54.946 54.840 0.557 0.000 0.844 90 L CB 2.103 44.441 42.059 0.464 0.000 1.302 90 L HN 0.529 nan 8.230 nan 0.000 0.405 91 L N 4.440 125.882 121.223 0.365 0.000 2.262 91 L HA 0.561 4.901 4.340 -0.000 0.000 0.288 91 L C 0.864 177.775 176.870 0.069 0.000 1.035 91 L CA -0.436 54.567 54.840 0.273 0.000 0.820 91 L CB 1.295 43.554 42.059 0.333 0.000 1.204 91 L HN 0.878 nan 8.230 nan 0.000 0.424 92 S N 1.657 117.339 115.700 -0.031 0.000 2.484 92 S HA 0.130 4.600 4.470 -0.000 0.000 0.256 92 S C 0.400 174.736 174.600 -0.439 0.000 1.223 92 S CA 0.268 58.319 58.200 -0.249 0.000 1.002 92 S CB 0.777 63.960 63.200 -0.029 0.000 1.043 92 S HN 0.822 nan 8.310 nan 0.000 0.517 93 D N -1.987 118.186 120.400 -0.378 0.000 2.740 93 D HA 0.081 4.721 4.640 -0.000 0.000 0.305 93 D C -0.468 175.877 176.300 0.074 0.000 1.583 93 D CA -0.492 53.279 54.000 -0.381 0.000 0.790 93 D CB -1.149 39.175 40.800 -0.793 0.000 1.187 93 D HN 0.419 nan 8.370 nan 0.000 0.447 94 F N 0.627 120.563 119.950 -0.022 0.000 2.667 94 F HA -0.273 4.253 4.527 -0.000 0.000 0.250 94 F C 1.018 176.835 175.800 0.028 0.000 1.029 94 F CA 1.022 59.042 58.000 0.033 0.000 0.944 94 F CB -0.717 38.296 39.000 0.023 0.000 0.994 94 F HN 0.203 nan 8.300 nan 0.000 0.842 95 K N -0.196 120.267 120.400 0.104 0.000 2.755 95 K HA 0.188 4.508 4.320 -0.000 0.000 0.214 95 K C 0.601 177.220 176.600 0.032 0.000 1.572 95 K CA -0.162 56.170 56.287 0.076 0.000 1.020 95 K CB 0.302 32.826 32.500 0.041 0.000 1.905 95 K HN 0.361 nan 8.250 nan 0.000 0.467 96 Q N 1.384 121.203 119.800 0.031 0.000 2.318 96 Q HA 0.090 4.430 4.340 -0.000 0.000 0.222 96 Q C -0.520 175.419 176.000 -0.103 0.000 1.003 96 Q CA -0.360 55.381 55.803 -0.102 0.000 0.936 96 Q CB 1.206 29.745 28.738 -0.332 0.000 1.204 96 Q HN 0.207 nan 8.270 nan 0.000 0.524 97 Q N -0.237 119.433 119.800 -0.218 0.000 2.527 97 Q HA 0.209 4.549 4.340 -0.000 0.000 0.189 97 Q C -0.332 175.524 176.000 -0.240 0.000 1.116 97 Q CA -0.368 55.341 55.803 -0.158 0.000 1.169 97 Q CB 0.050 28.695 28.738 -0.155 0.000 1.211 97 Q HN 0.593 nan 8.270 nan 0.000 0.649 98 S N -0.181 115.449 115.700 -0.117 0.000 2.555 98 S HA -0.045 4.425 4.470 -0.000 0.000 0.293 98 S C -0.434 174.014 174.600 -0.253 0.000 1.248 98 S CA -0.445 57.688 58.200 -0.111 0.000 1.096 98 S CB -0.315 62.914 63.200 0.049 0.000 0.881 98 S HN 0.515 nan 8.310 nan 0.000 0.498 99 Y N 3.085 123.033 120.300 -0.587 0.000 2.685 99 Y HA 0.087 4.637 4.550 -0.000 0.000 0.365 99 Y C 2.270 178.099 175.900 -0.119 0.000 1.113 99 Y CA -0.093 57.824 58.100 -0.304 0.000 1.470 99 Y CB -1.693 36.593 38.460 -0.290 0.000 1.361 99 Y HN 0.939 nan 8.280 nan 0.000 0.490 100 T N -3.915 110.639 114.554 0.001 0.000 2.788 100 T HA -0.257 4.092 4.350 -0.000 0.000 0.268 100 T C 1.791 176.444 174.700 -0.079 0.000 1.044 100 T CA 1.490 63.566 62.100 -0.040 0.000 1.139 100 T CB -0.028 68.775 68.868 -0.108 0.000 0.867 100 T HN 0.383 nan 8.240 nan 0.000 0.454 101 Q N 0.309 120.075 119.800 -0.057 0.000 2.083 101 Q HA 0.024 4.364 4.340 -0.000 0.000 0.198 101 Q C 2.541 178.596 176.000 0.093 0.000 0.969 101 Q CA 1.224 57.017 55.803 -0.017 0.000 0.838 101 Q CB -0.309 28.405 28.738 -0.040 0.000 0.900 101 Q HN 0.423 nan 8.270 nan 0.000 0.436 102 V N 0.469 120.446 119.914 0.106 0.000 2.295 102 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 102 V C 2.100 178.376 176.094 0.303 0.000 1.049 102 V CA 1.480 63.924 62.300 0.240 0.000 1.024 102 V CB -0.416 31.502 31.823 0.158 0.000 0.648 102 V HN 0.329 nan 8.190 nan 0.000 0.447 103 L N -0.502 120.864 121.223 0.240 0.000 2.027 103 L HA -0.200 4.139 4.340 -0.000 0.000 0.206 103 L C 2.599 179.609 176.870 0.234 0.000 1.074 103 L CA 2.094 57.094 54.840 0.268 0.000 0.745 103 L CB -0.630 41.670 42.059 0.400 0.000 0.898 103 L HN 0.371 nan 8.230 nan 0.000 0.433 104 Q N -1.636 118.312 119.800 0.247 0.000 2.050 104 Q HA -0.301 4.039 4.340 -0.000 0.000 0.202 104 Q C 2.320 178.430 176.000 0.182 0.000 0.980 104 Q CA 2.218 58.212 55.803 0.317 0.000 0.840 104 Q CB -0.383 28.401 28.738 0.077 0.000 0.898 104 Q HN 0.624 nan 8.270 nan 0.000 0.424 105 Y N 0.469 120.754 120.300 -0.024 0.000 2.224 105 Y HA -0.192 4.358 4.550 -0.000 0.000 0.289 105 Y C 1.867 177.620 175.900 -0.246 0.000 1.146 105 Y CA 1.502 59.485 58.100 -0.195 0.000 1.182 105 Y CB -0.119 38.263 38.460 -0.131 0.000 0.983 105 Y HN 0.107 nan 8.280 nan 0.000 0.524 106 I N -0.382 120.199 120.570 0.019 0.000 2.163 106 I HA -0.341 3.829 4.170 -0.000 0.000 0.243 106 I C 2.308 178.294 176.117 -0.217 0.000 1.085 106 I CA 2.023 63.230 61.300 -0.155 0.000 1.347 106 I CB -0.533 37.435 38.000 -0.053 0.000 1.044 106 I HN 0.407 nan 8.210 nan 0.000 0.408 107 Y N 1.742 121.757 120.300 -0.474 0.000 2.184 107 Y HA -0.263 4.287 4.550 -0.000 0.000 0.290 107 Y C 2.780 178.581 175.900 -0.164 0.000 1.129 107 Y CA 1.827 59.630 58.100 -0.495 0.000 1.144 107 Y CB -0.463 37.382 38.460 -1.025 0.000 0.995 107 Y HN 0.209 nan 8.280 nan 0.000 0.513 108 S N -0.885 114.645 115.700 -0.284 0.000 2.357 108 S HA -0.197 4.273 4.470 -0.000 0.000 0.221 108 S C 1.728 176.142 174.600 -0.309 0.000 1.031 108 S CA 1.501 59.455 58.200 -0.410 0.000 0.982 108 S CB -1.142 61.894 63.200 -0.275 0.000 0.853 108 S HN 0.734 nan 8.310 nan 0.000 0.458 109 H N 1.114 119.848 119.070 -0.560 0.000 2.333 109 H HA 0.188 4.744 4.556 -0.000 0.000 0.302 109 H C 2.143 177.226 175.328 -0.409 0.000 1.075 109 H CA 1.381 57.082 56.048 -0.578 0.000 1.348 109 H CB -0.109 29.038 29.762 -1.025 0.000 1.393 109 H HN 0.308 nan 8.280 nan 0.000 0.509 110 I N -0.153 120.181 120.570 -0.393 0.000 2.233 110 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 110 I C 2.206 178.323 176.117 -0.001 0.000 1.093 110 I CA 1.240 62.298 61.300 -0.404 0.000 1.380 110 I CB -0.310 37.285 38.000 -0.674 0.000 1.067 110 I HN 0.258 nan 8.210 nan 0.000 0.413 111 Y N 1.406 121.769 120.300 0.104 0.000 2.184 111 Y HA -0.179 4.371 4.550 -0.000 0.000 0.290 111 Y C 2.495 178.497 175.900 0.169 0.000 1.129 111 Y CA 1.560 59.871 58.100 0.351 0.000 1.144 111 Y CB -0.031 38.658 38.460 0.383 0.000 0.995 111 Y HN -0.177 nan 8.280 nan 0.000 0.513 112 V N 0.732 120.758 119.914 0.188 0.000 2.323 112 V HA -0.277 3.842 4.120 -0.000 0.000 0.244 112 V C 2.012 178.137 176.094 0.051 0.000 1.041 112 V CA 2.317 64.678 62.300 0.101 0.000 1.025 112 V CB -0.567 31.256 31.823 0.001 0.000 0.656 112 V HN 0.340 nan 8.190 nan 0.000 0.451 113 K N -0.703 119.764 120.400 0.111 0.000 2.031 113 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 113 K C 2.205 178.787 176.600 -0.030 0.000 1.049 113 K CA 1.680 57.987 56.287 0.033 0.000 0.939 113 K CB -0.411 32.093 32.500 0.007 0.000 0.717 113 K HN 0.426 nan 8.250 nan 0.000 0.438 114 Y N 1.078 121.351 120.300 -0.046 0.000 2.184 114 Y HA -0.142 4.408 4.550 -0.000 0.000 0.290 114 Y C 2.424 178.260 175.900 -0.107 0.000 1.129 114 Y CA 0.400 58.483 58.100 -0.029 0.000 1.144 114 Y CB -0.877 37.633 38.460 0.084 0.000 0.995 114 Y HN -0.222 nan 8.280 nan 0.000 0.513 115 V N -0.509 119.373 119.914 -0.054 0.000 2.323 115 V HA -0.153 3.966 4.120 -0.000 0.000 0.244 115 V C 1.162 177.097 176.094 -0.264 0.000 1.041 115 V CA 1.933 64.020 62.300 -0.356 0.000 1.025 115 V CB -0.728 30.477 31.823 -1.031 0.000 0.656 115 V HN 0.483 nan 8.190 nan 0.000 0.451 116 S N -1.556 114.034 115.700 -0.183 0.000 2.794 116 S HA 0.364 4.833 4.470 -0.000 0.000 0.244 116 S C 0.337 174.907 174.600 -0.049 0.000 1.045 116 S CA -0.525 57.636 58.200 -0.065 0.000 1.114 116 S CB 0.018 63.286 63.200 0.114 0.000 1.085 116 S HN 0.430 nan 8.310 nan 0.000 0.488 117 N N 2.275 120.926 118.700 -0.082 0.000 2.166 117 N HA 0.071 4.811 4.740 -0.000 0.000 0.222 117 N C -0.664 174.786 175.510 -0.099 0.000 1.282 117 N CA 0.167 53.171 53.050 -0.076 0.000 0.890 117 N CB 0.514 38.958 38.487 -0.071 0.000 1.114 117 N HN 0.693 nan 8.380 nan 0.000 0.494 118 N N 2.721 121.352 118.700 -0.116 0.000 2.678 118 N HA 0.081 4.821 4.740 -0.000 0.000 0.231 118 N C 0.647 176.082 175.510 -0.126 0.000 1.038 118 N CA -0.261 52.720 53.050 -0.114 0.000 0.932 118 N CB 0.421 38.840 38.487 -0.114 0.000 1.176 118 N HN 0.132 nan 8.380 nan 0.000 0.511 119 L N -0.358 120.790 121.223 -0.126 0.000 2.762 119 L HA 0.150 4.490 4.340 -0.000 0.000 0.250 119 L C 1.094 177.889 176.870 -0.125 0.000 1.160 119 L CA 0.040 54.788 54.840 -0.153 0.000 0.951 119 L CB -0.465 41.508 42.059 -0.143 0.000 1.148 119 L HN 0.340 nan 8.230 nan 0.000 0.424 120 L N 0.025 121.187 121.223 -0.103 0.000 2.307 120 L HA 0.076 4.416 4.340 -0.000 0.000 0.211 120 L C 0.611 177.437 176.870 -0.074 0.000 1.099 120 L CA 0.463 55.256 54.840 -0.079 0.000 0.816 120 L CB 0.148 42.168 42.059 -0.064 0.000 0.952 120 L HN 0.504 nan 8.230 nan 0.000 0.455 121 S N 0.050 115.698 115.700 -0.086 0.000 2.539 121 S HA 0.409 4.879 4.470 -0.000 0.000 0.235 121 S C -2.273 172.271 174.600 -0.095 0.000 1.326 121 S CA -1.357 56.802 58.200 -0.069 0.000 1.183 121 S CB 0.485 63.656 63.200 -0.047 0.000 1.073 121 S HN -0.025 nan 8.310 nan 0.000 0.480 122 P HA -0.120 nan 4.420 nan 0.000 0.272 122 P C -0.539 176.744 177.300 -0.029 0.000 1.194 122 P CA 0.049 63.039 63.100 -0.184 0.000 0.777 122 P CB 0.049 31.697 31.700 -0.087 0.000 0.814 123 Y N -1.183 119.123 120.300 0.010 0.000 2.442 123 Y HA 0.124 4.673 4.550 -0.000 0.000 0.330 123 Y C 1.223 177.205 175.900 0.136 0.000 1.129 123 Y CA -1.569 56.561 58.100 0.050 0.000 1.365 123 Y CB -1.039 37.469 38.460 0.080 0.000 1.233 123 Y HN 0.275 nan 8.280 nan 0.000 0.529 124 D N 2.400 122.973 120.400 0.288 0.000 2.434 124 D HA -0.286 4.354 4.640 -0.000 0.000 0.215 124 D C 1.426 177.877 176.300 0.251 0.000 0.981 124 D CA 0.972 55.095 54.000 0.205 0.000 0.995 124 D CB -0.347 40.521 40.800 0.112 0.000 0.854 124 D HN 0.690 nan 8.370 nan 0.000 0.490 125 F N 0.926 120.946 119.950 0.117 0.000 2.673 125 F HA -0.371 4.156 4.527 -0.000 0.000 0.298 125 F C 1.322 177.248 175.800 0.210 0.000 1.297 125 F CA 2.210 60.269 58.000 0.098 0.000 1.380 125 F CB -0.748 38.316 39.000 0.107 0.000 0.826 125 F HN 0.141 nan 8.300 nan 0.000 0.602 126 A N -1.820 121.083 122.820 0.138 0.000 2.809 126 A HA 0.558 4.878 4.320 -0.000 0.000 0.310 126 A C -0.448 177.149 177.584 0.021 0.000 1.138 126 A CA -0.084 51.918 52.037 -0.058 0.000 0.610 126 A CB 0.318 19.077 19.000 -0.402 0.000 1.432 126 A HN 0.298 nan 8.150 nan 0.000 0.597 127 E N 0.982 121.155 120.200 -0.046 0.000 2.815 127 E HA 0.246 4.596 4.350 -0.000 0.000 0.211 127 E C -0.003 176.585 176.600 -0.021 0.000 1.004 127 E CA -0.441 55.954 56.400 -0.008 0.000 1.173 127 E CB 0.167 29.855 29.700 -0.020 0.000 1.163 127 E HN 0.533 nan 8.360 nan 0.000 0.449 128 N N 0.751 119.438 118.700 -0.021 0.000 2.880 128 N HA -0.260 4.480 4.740 -0.000 0.000 0.226 128 N C -0.312 175.155 175.510 -0.071 0.000 0.813 128 N CA 1.475 54.513 53.050 -0.020 0.000 1.196 128 N CB -0.565 37.935 38.487 0.021 0.000 0.976 128 N HN 0.447 nan 8.380 nan 0.000 0.621 129 E N 1.381 121.535 120.200 -0.078 0.000 2.608 129 E HA -0.044 4.306 4.350 -0.000 0.000 0.259 129 E C 0.414 176.939 176.600 -0.125 0.000 0.951 129 E CA 0.140 56.489 56.400 -0.085 0.000 0.945 129 E CB 0.140 29.793 29.700 -0.078 0.000 0.916 129 E HN 0.218 nan 8.360 nan 0.000 0.477 130 N N 3.030 121.670 118.700 -0.100 0.000 2.482 130 N HA -0.074 4.666 4.740 -0.000 0.000 0.220 130 N C 0.226 175.666 175.510 -0.117 0.000 1.255 130 N CA 0.390 53.372 53.050 -0.113 0.000 0.850 130 N CB 0.246 38.687 38.487 -0.076 0.000 1.127 130 N HN 0.410 nan 8.380 nan 0.000 0.475 131 E N 0.072 120.193 120.200 -0.132 0.000 2.734 131 E HA 0.217 4.567 4.350 -0.000 0.000 0.211 131 E C 1.313 177.817 176.600 -0.160 0.000 0.991 131 E CA -0.107 56.221 56.400 -0.120 0.000 1.065 131 E CB 0.023 29.670 29.700 -0.088 0.000 1.047 131 E HN 0.130 nan 8.360 nan 0.000 0.470 132 M N -0.010 119.448 119.600 -0.237 0.000 2.190 132 M HA -0.363 4.117 4.480 -0.000 0.000 0.252 132 M C 1.643 177.801 176.300 -0.238 0.000 1.076 132 M CA 2.421 57.516 55.300 -0.343 0.000 1.079 132 M CB -0.367 31.880 32.600 -0.589 0.000 1.303 132 M HN 0.095 nan 8.290 nan 0.000 0.412 133 R N 0.182 120.567 120.500 -0.191 0.000 2.061 133 R HA 0.049 4.389 4.340 -0.000 0.000 0.230 133 R C 2.487 178.701 176.300 -0.142 0.000 1.140 133 R CA 1.619 57.614 56.100 -0.175 0.000 0.940 133 R CB -1.726 28.473 30.300 -0.168 0.000 0.839 133 R HN 0.477 nan 8.270 nan 0.000 0.429 134 G N 1.878 110.610 108.800 -0.113 0.000 2.484 134 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.215 134 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.215 134 G C 0.578 175.431 174.900 -0.079 0.000 1.219 134 G CA 0.786 45.837 45.100 -0.083 0.000 0.791 134 G HN 0.533 nan 8.290 nan 0.000 0.550 135 Q N -0.069 119.679 119.800 -0.086 0.000 3.159 135 Q HA 0.357 4.697 4.340 -0.000 0.000 0.197 135 Q C 0.596 176.551 176.000 -0.076 0.000 1.171 135 Q CA 0.028 55.785 55.803 -0.077 0.000 1.232 135 Q CB -0.450 28.236 28.738 -0.087 0.000 1.363 135 Q HN 1.282 nan 8.270 nan 0.000 0.699 136 G N -0.372 108.392 108.800 -0.060 0.000 2.977 136 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.686 136 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.686 136 G C -0.723 174.158 174.900 -0.032 0.000 1.088 136 G CA -0.078 44.995 45.100 -0.044 0.000 0.845 136 G HN 0.721 nan 8.290 nan 0.000 0.565 137 T N 1.786 116.330 114.554 -0.016 0.000 2.863 137 T HA 0.552 4.901 4.350 -0.000 0.000 0.285 137 T C 1.033 175.734 174.700 0.001 0.000 1.009 137 T CA -0.375 61.719 62.100 -0.010 0.000 0.989 137 T CB 1.128 69.992 68.868 -0.006 0.000 1.004 137 T HN 1.045 nan 8.240 nan 0.000 0.455 138 R N 2.296 122.795 120.500 -0.000 0.000 4.147 138 R HA -0.070 4.270 4.340 -0.000 0.000 0.153 138 R C 0.576 176.904 176.300 0.046 0.000 1.702 138 R CA 0.581 56.694 56.100 0.021 0.000 1.241 138 R CB -0.841 29.465 30.300 0.011 0.000 1.210 138 R HN 0.533 nan 8.270 nan 0.000 0.648 139 K N 0.906 121.328 120.400 0.037 0.000 2.442 139 K HA -0.061 4.258 4.320 -0.000 0.000 0.198 139 K C 1.033 177.654 176.600 0.035 0.000 1.044 139 K CA 0.568 56.878 56.287 0.038 0.000 0.948 139 K CB -0.063 32.461 32.500 0.040 0.000 0.762 139 K HN 0.563 nan 8.250 nan 0.000 0.472 140 I N 1.587 122.178 120.570 0.035 0.000 2.578 140 I HA -0.141 4.029 4.170 -0.000 0.000 0.286 140 I C 0.827 176.972 176.117 0.047 0.000 1.126 140 I CA 0.866 62.144 61.300 -0.038 0.000 1.380 140 I CB 0.659 38.588 38.000 -0.119 0.000 1.408 140 I HN 0.014 nan 8.210 nan 0.000 0.532 141 T N 5.178 119.741 114.554 0.014 0.000 3.051 141 T HA 0.034 4.384 4.350 -0.000 0.000 0.254 141 T C 0.824 175.577 174.700 0.088 0.000 0.916 141 T CA -0.112 62.042 62.100 0.090 0.000 0.894 141 T CB -0.256 68.658 68.868 0.076 0.000 1.251 141 T HN 0.778 nan 8.240 nan 0.000 0.517 142 N N 2.135 120.859 118.700 0.039 0.000 1.437 142 N HA -0.201 4.539 4.740 -0.000 0.000 0.365 142 N C 1.239 176.835 175.510 0.144 0.000 1.215 142 N CA 0.072 53.170 53.050 0.079 0.000 0.804 142 N CB 0.305 38.838 38.487 0.076 0.000 1.029 142 N HN 0.420 nan 8.380 nan 0.000 0.526 143 R N 2.638 123.207 120.500 0.117 0.000 2.153 143 R HA -0.256 4.084 4.340 -0.000 0.000 0.252 143 R C 1.357 177.741 176.300 0.141 0.000 1.158 143 R CA 1.992 58.162 56.100 0.117 0.000 0.975 143 R CB -0.274 30.076 30.300 0.084 0.000 0.871 143 R HN 0.678 nan 8.270 nan 0.000 0.450 144 N N 0.154 118.964 118.700 0.184 0.000 2.135 144 N HA -0.154 4.585 4.740 -0.000 0.000 0.186 144 N C 1.610 177.192 175.510 0.119 0.000 1.027 144 N CA 1.063 54.246 53.050 0.221 0.000 0.849 144 N CB -0.424 38.358 38.487 0.491 0.000 1.002 144 N HN 0.137 nan 8.380 nan 0.000 0.425 145 F N 2.780 122.727 119.950 -0.004 0.000 2.102 145 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 145 F C 2.275 178.019 175.800 -0.093 0.000 1.105 145 F CA 1.167 59.076 58.000 -0.151 0.000 1.239 145 F CB -0.209 38.699 39.000 -0.154 0.000 0.991 145 F HN -0.035 nan 8.300 nan 0.000 0.474 146 I N -1.397 119.334 120.570 0.267 0.000 2.286 146 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 146 I C 2.502 178.694 176.117 0.124 0.000 1.115 146 I CA 1.489 62.957 61.300 0.280 0.000 1.392 146 I CB -1.373 36.826 38.000 0.332 0.000 1.065 146 I HN 0.265 nan 8.210 nan 0.000 0.418 147 S N 1.378 117.121 115.700 0.071 0.000 2.357 147 S HA -0.132 4.338 4.470 -0.000 0.000 0.221 147 S C 2.149 176.736 174.600 -0.022 0.000 1.031 147 S CA 1.260 59.480 58.200 0.033 0.000 0.982 147 S CB -0.809 62.417 63.200 0.044 0.000 0.853 147 S HN 0.372 nan 8.310 nan 0.000 0.458 148 V N 1.038 120.883 119.914 -0.115 0.000 2.453 148 V HA 0.022 4.142 4.120 -0.000 0.000 0.247 148 V C 2.352 178.360 176.094 -0.144 0.000 1.048 148 V CA 1.767 63.964 62.300 -0.171 0.000 1.049 148 V CB -0.411 31.188 31.823 -0.373 0.000 0.672 148 V HN 0.586 nan 8.190 nan 0.000 0.457 149 L N 0.204 121.284 121.223 -0.239 0.000 2.044 149 L HA -0.066 4.274 4.340 -0.000 0.000 0.205 149 L C 2.465 179.364 176.870 0.048 0.000 1.075 149 L CA 2.085 56.840 54.840 -0.141 0.000 0.747 149 L CB -0.877 41.019 42.059 -0.272 0.000 0.903 149 L HN 0.327 nan 8.230 nan 0.000 0.435 150 E N -0.519 119.715 120.200 0.058 0.000 2.118 150 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 150 E C 2.175 178.799 176.600 0.039 0.000 0.992 150 E CA 1.483 57.925 56.400 0.070 0.000 0.804 150 E CB -0.082 29.656 29.700 0.064 0.000 0.741 150 E HN 0.548 nan 8.360 nan 0.000 0.458 151 S N 0.551 116.276 115.700 0.042 0.000 2.371 151 S HA -0.108 4.362 4.470 -0.000 0.000 0.224 151 S C 1.566 176.221 174.600 0.091 0.000 1.029 151 S CA 0.523 58.750 58.200 0.044 0.000 0.978 151 S CB -0.296 62.930 63.200 0.043 0.000 0.833 151 S HN 0.259 nan 8.310 nan 0.000 0.466 152 F N 2.400 122.330 119.950 -0.034 0.000 2.161 152 F HA 0.035 4.562 4.527 -0.000 0.000 0.300 152 F C 1.087 176.883 175.800 -0.007 0.000 1.089 152 F CA 1.095 59.083 58.000 -0.020 0.000 1.282 152 F CB -0.273 38.727 39.000 -0.001 0.000 1.010 152 F HN 0.082 nan 8.300 nan 0.000 0.485 153 L N -0.219 120.978 121.223 -0.042 0.000 2.851 153 L HA 0.331 4.671 4.340 -0.000 0.000 0.237 153 L C 1.996 178.882 176.870 0.027 0.000 1.257 153 L CA 0.177 54.981 54.840 -0.060 0.000 1.061 153 L CB -1.024 41.084 42.059 0.081 0.000 1.372 153 L HN 0.102 nan 8.230 nan 0.000 0.493 154 A N 1.826 124.623 122.820 -0.037 0.000 1.859 154 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 154 A C 0.361 177.953 177.584 0.013 0.000 1.198 154 A CA 1.962 53.970 52.037 -0.048 0.000 0.629 154 A CB -1.482 17.489 19.000 -0.048 0.000 0.830 154 A HN 0.418 nan 8.150 nan 0.000 0.446 155 P HA 0.087 nan 4.420 nan 0.000 0.204 155 P C 1.165 178.620 177.300 0.260 0.000 1.214 155 P CA 0.720 63.894 63.100 0.124 0.000 0.902 155 P CB -0.504 31.212 31.700 0.027 0.000 0.733 156 M N 0.000 119.669 119.600 0.115 0.000 2.572 156 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 156 M CA 0.000 55.372 55.300 0.119 0.000 0.988 156 M CB 0.000 32.621 32.600 0.036 0.000 1.302 156 M HN 0.000 nan 8.290 nan 0.000 0.411