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 2vyw_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVLTQTQIDS ILADLAHHTD TTEHITEMGV SIYKTLFAAH PEYISYFSKL DATA SEQUENCE QGLTKDNVGQ SEGIRYYGRT LGEELIRLLK AASNPSVLEE RIVQGAKDHK DATA SEQUENCE ARPVTKDQFT GAAPIFIKFF QGLLKKQEDK DAIEKFLLHV MQAIAAKM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.244 177.584 -0.567 0.000 1.274 1 A CA 0.000 51.382 52.037 -1.091 0.000 0.836 1 A CB 0.000 18.591 19.000 -0.682 0.000 0.831 2 V N 1.292 121.109 119.914 -0.162 0.000 2.888 2 V HA 0.624 4.069 4.120 -1.125 0.000 0.309 2 V C -1.280 174.796 176.094 -0.031 0.000 1.114 2 V CA -0.479 61.793 62.300 -0.046 0.000 0.940 2 V CB 2.019 33.800 31.823 -0.070 0.000 1.021 2 V HN 0.422 nan 8.190 nan 0.000 0.426 3 L N 2.868 124.036 121.223 -0.091 0.000 2.370 3 L HA 0.661 4.326 4.340 -1.125 0.000 0.266 3 L C 0.380 177.185 176.870 -0.108 0.000 1.002 3 L CA -0.626 54.132 54.840 -0.137 0.000 0.818 3 L CB 2.650 44.535 42.059 -0.289 0.000 1.325 3 L HN 0.807 nan 8.230 nan 0.000 0.418 4 T N -2.271 112.232 114.554 -0.085 0.000 2.828 4 T HA 0.081 3.756 4.350 -1.125 0.000 0.290 4 T C 0.656 175.311 174.700 -0.076 0.000 1.019 4 T CA -0.399 61.662 62.100 -0.065 0.000 1.031 4 T CB 1.524 70.364 68.868 -0.047 0.000 1.001 4 T HN 0.574 nan 8.240 nan 0.000 0.531 5 Q N 0.762 120.528 119.800 -0.058 0.000 2.096 5 Q HA -0.119 3.547 4.340 -1.125 0.000 0.204 5 Q C 2.429 178.398 176.000 -0.052 0.000 0.982 5 Q CA 2.790 58.560 55.803 -0.055 0.000 0.850 5 Q CB -1.288 27.427 28.738 -0.038 0.000 0.901 5 Q HN 1.025 nan 8.270 nan 0.000 0.422 6 T N -2.087 112.441 114.554 -0.042 0.000 2.720 6 T HA -0.228 3.447 4.350 -1.125 0.000 0.268 6 T C 1.765 176.439 174.700 -0.044 0.000 1.037 6 T CA 1.585 63.663 62.100 -0.036 0.000 1.144 6 T CB -0.355 68.497 68.868 -0.027 0.000 0.864 6 T HN 0.396 nan 8.240 nan 0.000 0.444 7 Q N 0.478 120.243 119.800 -0.058 0.000 2.050 7 Q HA 0.050 3.715 4.340 -1.125 0.000 0.202 7 Q C 2.498 178.443 176.000 -0.093 0.000 0.980 7 Q CA 1.588 57.349 55.803 -0.071 0.000 0.840 7 Q CB -0.388 28.300 28.738 -0.084 0.000 0.898 7 Q HN 0.590 nan 8.270 nan 0.000 0.424 8 I N 1.090 121.591 120.570 -0.116 0.000 2.163 8 I HA -0.298 3.197 4.170 -1.125 0.000 0.243 8 I C 1.588 177.658 176.117 -0.079 0.000 1.085 8 I CA 1.123 62.343 61.300 -0.132 0.000 1.347 8 I CB -0.279 37.638 38.000 -0.138 0.000 1.044 8 I HN 0.168 nan 8.210 nan 0.000 0.408 9 D N 0.031 120.398 120.400 -0.055 0.000 2.117 9 D HA -0.172 3.793 4.640 -1.125 0.000 0.197 9 D C 2.287 178.576 176.300 -0.019 0.000 0.987 9 D CA 1.399 55.382 54.000 -0.030 0.000 0.829 9 D CB -0.265 40.522 40.800 -0.022 0.000 0.961 9 D HN 0.162 nan 8.370 nan 0.000 0.460 10 S N -0.207 115.479 115.700 -0.024 0.000 2.356 10 S HA -0.085 3.711 4.470 -1.125 0.000 0.223 10 S C 2.118 176.715 174.600 -0.006 0.000 1.032 10 S CA 0.570 58.763 58.200 -0.012 0.000 1.005 10 S CB -0.239 62.951 63.200 -0.016 0.000 0.867 10 S HN 0.153 nan 8.310 nan 0.000 0.449 11 I N 1.285 121.839 120.570 -0.027 0.000 2.179 11 I HA -0.187 3.309 4.170 -1.125 0.000 0.242 11 I C 2.228 178.345 176.117 0.001 0.000 1.088 11 I CA 1.165 62.450 61.300 -0.024 0.000 1.357 11 I CB -0.363 37.592 38.000 -0.074 0.000 1.051 11 I HN 0.303 nan 8.210 nan 0.000 0.409 12 L N 0.421 121.639 121.223 -0.008 0.000 2.083 12 L HA -0.220 3.446 4.340 -1.125 0.000 0.209 12 L C 2.846 179.749 176.870 0.056 0.000 1.083 12 L CA 1.265 56.117 54.840 0.020 0.000 0.752 12 L CB -0.769 41.293 42.059 0.005 0.000 0.899 12 L HN 0.264 nan 8.230 nan 0.000 0.433 13 A N -0.053 122.795 122.820 0.047 0.000 1.908 13 A HA -0.248 3.398 4.320 -1.125 0.000 0.218 13 A C 1.904 179.555 177.584 0.112 0.000 1.181 13 A CA 2.138 54.215 52.037 0.066 0.000 0.627 13 A CB -0.511 18.514 19.000 0.040 0.000 0.818 13 A HN 0.346 nan 8.150 nan 0.000 0.445 14 D N -0.275 120.189 120.400 0.106 0.000 2.178 14 D HA -0.035 3.930 4.640 -1.125 0.000 0.202 14 D C 1.667 178.101 176.300 0.224 0.000 0.974 14 D CA 0.792 54.887 54.000 0.158 0.000 0.841 14 D CB -0.175 40.683 40.800 0.097 0.000 0.953 14 D HN 0.452 nan 8.370 nan 0.000 0.478 15 L N 0.138 121.453 121.223 0.152 0.000 2.558 15 L HA 0.181 3.846 4.340 -1.125 0.000 0.225 15 L C 2.242 179.227 176.870 0.191 0.000 1.128 15 L CA 0.024 54.948 54.840 0.141 0.000 0.868 15 L CB -0.133 41.989 42.059 0.105 0.000 1.006 15 L HN -0.063 nan 8.230 nan 0.000 0.454 16 A N 0.868 123.817 122.820 0.215 0.000 1.917 16 A HA -0.260 3.385 4.320 -1.125 0.000 0.219 16 A C 2.128 179.833 177.584 0.201 0.000 1.182 16 A CA 2.086 54.236 52.037 0.189 0.000 0.633 16 A CB -0.780 18.320 19.000 0.166 0.000 0.819 16 A HN 0.651 nan 8.150 nan 0.000 0.448 17 H N -2.286 116.828 119.070 0.074 0.000 2.551 17 H HA 0.084 3.969 4.556 -1.119 0.000 0.266 17 H C 1.151 176.391 175.328 -0.146 0.000 0.977 17 H CA 1.117 57.139 56.048 -0.044 0.000 1.163 17 H CB -0.619 29.067 29.762 -0.127 0.000 1.381 17 H HN 0.727 nan 8.280 nan 0.000 0.581 18 H N 0.966 119.871 119.070 -0.275 0.000 2.592 18 H HA 0.072 3.956 4.556 -1.121 0.000 0.265 18 H C 0.842 176.189 175.328 0.031 0.000 0.955 18 H CA 1.313 57.254 56.048 -0.179 0.000 1.175 18 H CB 0.819 30.475 29.762 -0.177 0.000 1.433 18 H HN 0.555 nan 8.280 nan 0.000 0.537 19 T N -1.817 112.849 114.554 0.186 0.000 3.209 19 T HA -0.030 3.645 4.350 -1.125 0.000 0.295 19 T C 1.015 175.804 174.700 0.148 0.000 0.977 19 T CA -0.104 62.099 62.100 0.172 0.000 0.922 19 T CB 0.311 69.270 68.868 0.152 0.000 1.152 19 T HN 0.192 nan 8.240 nan 0.000 0.527 20 D N 2.311 122.815 120.400 0.174 0.000 2.194 20 D HA -0.023 3.942 4.640 -1.125 0.000 0.204 20 D C 1.088 177.442 176.300 0.089 0.000 0.964 20 D CA 1.091 55.173 54.000 0.137 0.000 0.846 20 D CB -0.552 40.344 40.800 0.160 0.000 0.962 20 D HN 0.592 nan 8.370 nan 0.000 0.490 21 T N -4.214 110.384 114.554 0.073 0.000 2.930 21 T HA 0.410 4.085 4.350 -1.125 0.000 0.290 21 T C 1.023 175.714 174.700 -0.015 0.000 1.052 21 T CA -0.461 61.619 62.100 -0.033 0.000 1.017 21 T CB 1.698 70.443 68.868 -0.206 0.000 1.137 21 T HN -0.173 nan 8.240 nan 0.000 0.511 22 T N 0.496 115.033 114.554 -0.028 0.000 2.720 22 T HA -0.130 3.545 4.350 -1.125 0.000 0.268 22 T C 1.656 176.348 174.700 -0.014 0.000 1.037 22 T CA 1.915 64.009 62.100 -0.010 0.000 1.144 22 T CB -0.428 68.431 68.868 -0.015 0.000 0.864 22 T HN 0.843 nan 8.240 nan 0.000 0.444 23 E N 0.245 120.404 120.200 -0.070 0.000 2.051 23 E HA -0.214 3.461 4.350 -1.125 0.000 0.192 23 E C 1.904 178.527 176.600 0.038 0.000 0.991 23 E CA 1.406 57.773 56.400 -0.055 0.000 0.799 23 E CB -0.163 29.459 29.700 -0.128 0.000 0.748 23 E HN 0.741 nan 8.360 nan 0.000 0.449 24 H N -0.343 118.746 119.070 0.033 0.000 2.357 24 H HA -0.081 3.798 4.556 -1.128 0.000 0.301 24 H C 2.235 177.600 175.328 0.061 0.000 1.082 24 H CA 0.695 56.767 56.048 0.040 0.000 1.342 24 H CB 0.178 29.959 29.762 0.031 0.000 1.389 24 H HN 0.201 nan 8.280 nan 0.000 0.511 25 I N 0.999 121.678 120.570 0.181 0.000 2.286 25 I HA -0.220 3.275 4.170 -1.125 0.000 0.248 25 I C 1.843 178.025 176.117 0.108 0.000 1.115 25 I CA 1.475 62.859 61.300 0.140 0.000 1.392 25 I CB -0.686 37.379 38.000 0.108 0.000 1.065 25 I HN 0.268 nan 8.210 nan 0.000 0.418 26 T N 0.406 115.011 114.554 0.086 0.000 2.777 26 T HA -0.166 3.509 4.350 -1.125 0.000 0.266 26 T C 1.738 176.485 174.700 0.079 0.000 1.040 26 T CA 1.355 63.495 62.100 0.067 0.000 1.141 26 T CB -0.116 68.777 68.868 0.041 0.000 0.868 26 T HN 0.403 nan 8.240 nan 0.000 0.444 27 E N 0.643 120.902 120.200 0.098 0.000 2.106 27 E HA -0.064 3.612 4.350 -1.125 0.000 0.192 27 E C 2.155 178.802 176.600 0.078 0.000 0.984 27 E CA 0.774 57.230 56.400 0.093 0.000 0.806 27 E CB -0.203 29.569 29.700 0.119 0.000 0.750 27 E HN 0.415 nan 8.360 nan 0.000 0.458 28 M N 0.241 119.903 119.600 0.103 0.000 2.080 28 M HA -0.139 3.666 4.480 -1.125 0.000 0.260 28 M C 2.197 178.441 176.300 -0.092 0.000 1.068 28 M CA 2.086 57.441 55.300 0.091 0.000 1.109 28 M CB -0.262 32.429 32.600 0.152 0.000 1.342 28 M HN 0.186 nan 8.290 nan 0.000 0.405 29 G N -0.661 108.113 108.800 -0.042 0.000 2.402 29 G HA2 -0.154 3.131 3.960 -1.125 0.000 0.216 29 G HA3 -0.154 3.131 3.960 -1.125 0.000 0.216 29 G C 1.325 176.187 174.900 -0.064 0.000 1.162 29 G CA 0.917 45.960 45.100 -0.094 0.000 0.777 29 G HN 0.404 nan 8.290 nan 0.000 0.539 30 V N 1.202 121.142 119.914 0.044 0.000 2.392 30 V HA -0.199 3.246 4.120 -1.125 0.000 0.249 30 V C 3.108 179.170 176.094 -0.054 0.000 1.059 30 V CA 2.213 64.558 62.300 0.074 0.000 1.051 30 V CB -0.543 31.320 31.823 0.067 0.000 0.658 30 V HN 0.356 nan 8.190 nan 0.000 0.455 31 S N -0.127 115.495 115.700 -0.129 0.000 2.382 31 S HA -0.112 3.683 4.470 -1.125 0.000 0.228 31 S C 1.854 176.172 174.600 -0.469 0.000 1.027 31 S CA 1.624 59.721 58.200 -0.171 0.000 0.991 31 S CB -0.328 62.882 63.200 0.017 0.000 0.823 31 S HN 0.534 nan 8.310 nan 0.000 0.469 32 I N 0.053 120.073 120.570 -0.916 0.000 2.179 32 I HA -0.218 3.277 4.170 -1.125 0.000 0.242 32 I C 2.044 177.646 176.117 -0.859 0.000 1.088 32 I CA 1.444 62.019 61.300 -1.209 0.000 1.357 32 I CB -0.534 36.590 38.000 -1.460 0.000 1.051 32 I HN 0.246 nan 8.210 nan 0.000 0.409 33 Y N 1.413 121.339 120.300 -0.624 0.000 2.207 33 Y HA -0.237 3.979 4.550 -0.556 0.000 0.287 33 Y C 2.542 178.081 175.900 -0.602 0.000 1.156 33 Y CA 1.371 59.017 58.100 -0.756 0.000 1.182 33 Y CB -0.601 37.479 38.460 -0.634 0.000 0.979 33 Y HN 0.067 nan 8.280 nan 0.000 0.521 34 K N -0.734 119.574 120.400 -0.152 0.000 2.063 34 K HA -0.163 3.482 4.320 -1.125 0.000 0.208 34 K C 2.000 178.553 176.600 -0.078 0.000 1.048 34 K CA 1.969 58.233 56.287 -0.038 0.000 0.928 34 K CB -0.443 32.048 32.500 -0.013 0.000 0.713 34 K HN 0.264 nan 8.250 nan 0.000 0.442 35 T N 1.849 116.297 114.554 -0.177 0.000 2.737 35 T HA -0.121 3.554 4.350 -1.125 0.000 0.265 35 T C 1.750 176.358 174.700 -0.152 0.000 1.038 35 T CA 0.943 62.952 62.100 -0.151 0.000 1.144 35 T CB -0.233 68.530 68.868 -0.175 0.000 0.866 35 T HN 0.077 nan 8.240 nan 0.000 0.434 36 L N 0.589 121.647 121.223 -0.274 0.000 2.042 36 L HA -0.018 3.647 4.340 -1.125 0.000 0.210 36 L C 1.814 178.698 176.870 0.024 0.000 1.076 36 L CA 1.841 56.580 54.840 -0.168 0.000 0.749 36 L CB -0.806 41.051 42.059 -0.336 0.000 0.893 36 L HN 0.142 nan 8.230 nan 0.000 0.432 37 F N -0.434 119.536 119.950 0.034 0.000 2.456 37 F HA 0.146 4.086 4.527 -0.977 0.000 0.298 37 F C 2.452 178.225 175.800 -0.044 0.000 1.104 37 F CA 0.421 58.429 58.000 0.013 0.000 1.435 37 F CB -1.531 37.478 39.000 0.015 0.000 1.078 37 F HN 0.179 nan 8.300 nan 0.000 0.546 38 A N -0.121 122.765 122.820 0.111 0.000 1.968 38 A HA 0.096 3.741 4.320 -1.125 0.000 0.217 38 A C 2.410 179.960 177.584 -0.057 0.000 1.169 38 A CA 1.513 53.561 52.037 0.018 0.000 0.638 38 A CB -0.947 18.052 19.000 -0.003 0.000 0.812 38 A HN 0.245 nan 8.150 nan 0.000 0.446 39 A N -1.372 121.390 122.820 -0.098 0.000 1.935 39 A HA 0.111 3.756 4.320 -1.125 0.000 0.214 39 A C 0.832 178.098 177.584 -0.529 0.000 1.178 39 A CA 0.971 52.842 52.037 -0.277 0.000 0.640 39 A CB -0.273 18.578 19.000 -0.248 0.000 0.825 39 A HN 0.601 nan 8.150 nan 0.000 0.447 40 H N -1.189 117.770 119.070 -0.185 0.000 2.448 40 H HA 0.244 4.119 4.556 -1.135 0.000 0.237 40 H C -2.109 173.075 175.328 -0.239 0.000 1.391 40 H CA -1.457 54.331 56.048 -0.432 0.000 1.477 40 H CB 1.150 30.203 29.762 -1.182 0.000 1.520 40 H HN 0.235 nan 8.280 nan 0.000 0.502 41 P HA -0.216 nan 4.420 nan 0.000 0.220 41 P C 1.387 178.639 177.300 -0.081 0.000 1.148 41 P CA 1.088 64.162 63.100 -0.044 0.000 0.803 41 P CB 0.563 32.233 31.700 -0.049 0.000 0.782 42 E N -0.555 119.595 120.200 -0.083 0.000 2.265 42 E HA -0.201 3.474 4.350 -1.125 0.000 0.196 42 E C 1.323 177.853 176.600 -0.117 0.000 0.996 42 E CA 1.156 57.529 56.400 -0.045 0.000 0.832 42 E CB -1.096 28.621 29.700 0.028 0.000 0.756 42 E HN 0.270 nan 8.360 nan 0.000 0.491 43 Y N 0.981 121.087 120.300 -0.324 0.000 2.457 43 Y HA 0.126 3.981 4.550 -1.160 0.000 0.292 43 Y C 2.370 178.159 175.900 -0.185 0.000 1.125 43 Y CA -0.480 57.269 58.100 -0.585 0.000 1.254 43 Y CB -0.616 37.822 38.460 -0.035 0.000 1.012 43 Y HN -0.019 nan 8.280 nan 0.000 0.555 44 I N 0.043 120.481 120.570 -0.220 0.000 2.194 44 I HA -0.355 3.140 4.170 -1.125 0.000 0.246 44 I C 2.350 178.438 176.117 -0.049 0.000 1.093 44 I CA 2.023 62.999 61.300 -0.539 0.000 1.355 44 I CB -0.570 37.032 38.000 -0.663 0.000 1.046 44 I HN 0.170 nan 8.210 nan 0.000 0.413 45 S N -0.286 115.425 115.700 0.018 0.000 2.547 45 S HA -0.126 3.669 4.470 -1.125 0.000 0.235 45 S C 1.802 176.575 174.600 0.290 0.000 0.980 45 S CA 0.520 58.800 58.200 0.134 0.000 0.941 45 S CB -0.531 62.745 63.200 0.126 0.000 0.763 45 S HN 0.365 nan 8.310 nan 0.000 0.532 46 Y N 0.939 121.295 120.300 0.092 0.000 2.439 46 Y HA 0.346 4.219 4.550 -1.129 0.000 0.292 46 Y C 0.327 176.086 175.900 -0.234 0.000 1.130 46 Y CA -1.320 56.719 58.100 -0.101 0.000 1.254 46 Y CB -0.715 37.601 38.460 -0.240 0.000 1.000 46 Y HN 0.275 nan 8.280 nan 0.000 0.554 47 F N 0.050 120.051 119.950 0.086 0.000 2.410 47 F HA 0.200 4.030 4.527 -1.162 0.000 0.349 47 F C 1.631 177.467 175.800 0.060 0.000 1.117 47 F CA -0.639 57.334 58.000 -0.046 0.000 1.104 47 F CB 1.248 40.047 39.000 -0.336 0.000 1.122 47 F HN -0.190 nan 8.300 nan 0.000 0.483 48 S N 1.847 117.693 115.700 0.244 0.000 2.400 48 S HA -0.199 3.596 4.470 -1.125 0.000 0.232 48 S C 1.395 176.100 174.600 0.175 0.000 1.025 48 S CA 1.131 59.432 58.200 0.169 0.000 0.993 48 S CB -0.336 62.933 63.200 0.115 0.000 0.808 48 S HN 0.698 nan 8.310 nan 0.000 0.478 49 K N 0.612 121.193 120.400 0.301 0.000 2.444 49 K HA 0.332 3.977 4.320 -1.125 0.000 0.193 49 K C 0.703 177.411 176.600 0.181 0.000 1.024 49 K CA 0.184 56.570 56.287 0.165 0.000 1.077 49 K CB -0.029 32.460 32.500 -0.019 0.000 0.833 49 K HN 0.426 nan 8.250 nan 0.000 0.517 50 L N 0.845 122.197 121.223 0.216 0.000 2.857 50 L HA 0.147 3.812 4.340 -1.125 0.000 0.249 50 L C -0.075 176.823 176.870 0.047 0.000 1.172 50 L CA -0.381 54.517 54.840 0.096 0.000 0.980 50 L CB 0.215 42.289 42.059 0.025 0.000 1.299 50 L HN 0.029 nan 8.230 nan 0.000 0.535 51 Q N 1.395 121.235 119.800 0.067 0.000 2.263 51 Q HA 0.133 3.798 4.340 -1.125 0.000 0.289 51 Q C 1.294 177.304 176.000 0.017 0.000 1.061 51 Q CA 1.281 57.109 55.803 0.042 0.000 0.927 51 Q CB 0.775 29.538 28.738 0.043 0.000 1.154 51 Q HN 0.496 nan 8.270 nan 0.000 0.378 52 G N 1.852 110.656 108.800 0.007 0.000 2.258 52 G HA2 -0.256 3.029 3.960 -1.125 0.000 0.233 52 G HA3 -0.256 3.029 3.960 -1.125 0.000 0.233 52 G C 0.163 175.053 174.900 -0.017 0.000 1.006 52 G CA -0.048 45.050 45.100 -0.003 0.000 0.620 52 G HN 0.448 nan 8.290 nan 0.000 0.511 53 L N 1.774 122.978 121.223 -0.031 0.000 2.453 53 L HA 0.620 4.285 4.340 -1.125 0.000 0.261 53 L C 1.274 178.099 176.870 -0.075 0.000 1.179 53 L CA 0.344 55.153 54.840 -0.053 0.000 0.813 53 L CB 1.113 43.130 42.059 -0.070 0.000 1.110 53 L HN 0.495 nan 8.230 nan 0.000 0.466 54 T N -2.811 111.700 114.554 -0.072 0.000 2.858 54 T HA 0.293 3.968 4.350 -1.125 0.000 0.285 54 T C 0.612 175.265 174.700 -0.079 0.000 1.052 54 T CA -0.825 61.231 62.100 -0.074 0.000 1.009 54 T CB 1.520 70.362 68.868 -0.042 0.000 1.241 54 T HN 0.694 nan 8.240 nan 0.000 0.542 55 K N 0.063 120.425 120.400 -0.063 0.000 2.281 55 K HA -0.123 3.522 4.320 -1.125 0.000 0.203 55 K C 0.841 177.434 176.600 -0.012 0.000 1.046 55 K CA 1.618 57.885 56.287 -0.033 0.000 0.938 55 K CB -0.337 32.152 32.500 -0.019 0.000 0.737 55 K HN 0.478 nan 8.250 nan 0.000 0.458 56 D N 1.274 121.664 120.400 -0.017 0.000 2.277 56 D HA -0.079 3.887 4.640 -1.125 0.000 0.208 56 D C 0.913 177.210 176.300 -0.004 0.000 0.962 56 D CA 1.012 55.008 54.000 -0.007 0.000 0.865 56 D CB 0.077 40.871 40.800 -0.009 0.000 0.939 56 D HN 0.574 nan 8.370 nan 0.000 0.510 57 N N -0.533 118.160 118.700 -0.011 0.000 2.113 57 N HA -0.066 3.999 4.740 -1.125 0.000 0.223 57 N C 1.327 176.834 175.510 -0.005 0.000 1.310 57 N CA -0.106 52.941 53.050 -0.006 0.000 0.896 57 N CB -0.160 38.322 38.487 -0.008 0.000 1.097 57 N HN -0.063 nan 8.380 nan 0.000 0.507 58 V N 1.180 121.084 119.914 -0.017 0.000 2.392 58 V HA -0.065 3.380 4.120 -1.125 0.000 0.249 58 V C 2.072 178.189 176.094 0.038 0.000 1.059 58 V CA 2.494 64.784 62.300 -0.017 0.000 1.051 58 V CB -1.037 30.732 31.823 -0.090 0.000 0.658 58 V HN 0.461 nan 8.190 nan 0.000 0.455 59 G N -1.730 107.102 108.800 0.054 0.000 2.448 59 G HA2 -0.243 3.043 3.960 -1.125 0.000 0.219 59 G HA3 -0.243 3.043 3.960 -1.125 0.000 0.219 59 G C 1.410 176.337 174.900 0.044 0.000 1.127 59 G CA 0.739 45.877 45.100 0.064 0.000 0.766 59 G HN 0.606 nan 8.290 nan 0.000 0.552 60 Q N 0.266 120.084 119.800 0.030 0.000 2.360 60 Q HA 0.131 3.797 4.340 -1.125 0.000 0.202 60 Q C 1.118 177.131 176.000 0.021 0.000 0.915 60 Q CA -0.078 55.739 55.803 0.024 0.000 0.943 60 Q CB 0.451 29.199 28.738 0.016 0.000 1.064 60 Q HN 0.524 nan 8.270 nan 0.000 0.511 61 S N -0.150 115.564 115.700 0.023 0.000 2.603 61 S HA 0.107 3.902 4.470 -1.125 0.000 0.268 61 S C 0.926 175.540 174.600 0.023 0.000 1.317 61 S CA -0.670 57.541 58.200 0.018 0.000 1.012 61 S CB 1.174 64.382 63.200 0.014 0.000 0.926 61 S HN 0.043 nan 8.310 nan 0.000 0.539 62 E N 2.158 122.369 120.200 0.018 0.000 2.107 62 E HA -0.016 3.659 4.350 -1.125 0.000 0.191 62 E C 2.188 178.803 176.600 0.024 0.000 0.982 62 E CA 1.334 57.746 56.400 0.019 0.000 0.809 62 E CB -1.157 28.549 29.700 0.010 0.000 0.756 62 E HN 0.901 nan 8.360 nan 0.000 0.459 63 G N 1.715 110.527 108.800 0.019 0.000 2.442 63 G HA2 -0.257 3.028 3.960 -1.125 0.000 0.219 63 G HA3 -0.257 3.028 3.960 -1.125 0.000 0.219 63 G C 1.704 176.649 174.900 0.074 0.000 1.141 63 G CA 0.582 45.697 45.100 0.025 0.000 0.763 63 G HN 0.285 nan 8.290 nan 0.000 0.554 64 I N -0.042 120.568 120.570 0.067 0.000 2.454 64 I HA -0.095 3.400 4.170 -1.125 0.000 0.254 64 I C 2.909 179.054 176.117 0.048 0.000 1.156 64 I CA 0.730 62.059 61.300 0.048 0.000 1.433 64 I CB 0.026 38.058 38.000 0.053 0.000 1.082 64 I HN 0.110 nan 8.210 nan 0.000 0.432 65 R N -0.692 119.838 120.500 0.051 0.000 2.090 65 R HA -0.197 3.468 4.340 -1.125 0.000 0.228 65 R C 2.246 178.560 176.300 0.022 0.000 1.110 65 R CA 1.583 57.710 56.100 0.045 0.000 0.973 65 R CB -0.635 29.688 30.300 0.039 0.000 0.869 65 R HN 0.402 nan 8.270 nan 0.000 0.440 66 Y N 0.712 120.938 120.300 -0.125 0.000 2.053 66 Y HA -0.349 3.524 4.550 -1.129 0.000 0.277 66 Y C 1.762 177.539 175.900 -0.205 0.000 1.159 66 Y CA 1.763 59.726 58.100 -0.228 0.000 1.125 66 Y CB -0.370 37.839 38.460 -0.418 0.000 0.969 66 Y HN -0.019 nan 8.280 nan 0.000 0.492 67 Y N -0.254 120.111 120.300 0.108 0.000 2.314 67 Y HA 0.017 3.896 4.550 -1.119 0.000 0.293 67 Y C 2.666 178.657 175.900 0.153 0.000 1.129 67 Y CA 0.942 59.071 58.100 0.047 0.000 1.201 67 Y CB -1.124 37.205 38.460 -0.219 0.000 0.999 67 Y HN 0.214 nan 8.280 nan 0.000 0.541 68 G N -0.024 108.924 108.800 0.246 0.000 2.440 68 G HA2 -0.284 3.001 3.960 -1.125 0.000 0.218 68 G HA3 -0.284 3.001 3.960 -1.125 0.000 0.218 68 G C 1.832 176.822 174.900 0.150 0.000 1.154 68 G CA 0.943 46.211 45.100 0.281 0.000 0.767 68 G HN 0.303 nan 8.290 nan 0.000 0.552 69 R N 0.377 120.901 120.500 0.041 0.000 2.073 69 R HA -0.080 3.585 4.340 -1.125 0.000 0.229 69 R C 2.930 179.226 176.300 -0.007 0.000 1.120 69 R CA 2.021 58.117 56.100 -0.006 0.000 0.967 69 R CB -0.667 29.589 30.300 -0.074 0.000 0.862 69 R HN 0.473 nan 8.270 nan 0.000 0.436 70 T N 0.088 114.603 114.554 -0.066 0.000 2.708 70 T HA -0.186 3.490 4.350 -1.125 0.000 0.266 70 T C 1.946 176.732 174.700 0.143 0.000 1.037 70 T CA 1.221 63.320 62.100 -0.002 0.000 1.146 70 T CB -0.487 68.358 68.868 -0.040 0.000 0.865 70 T HN 0.206 nan 8.240 nan 0.000 0.435 71 L N 2.316 123.685 121.223 0.243 0.000 1.989 71 L HA 0.191 3.856 4.340 -1.125 0.000 0.211 71 L C 2.797 179.782 176.870 0.191 0.000 1.071 71 L CA 2.275 57.272 54.840 0.261 0.000 0.749 71 L CB -1.325 40.890 42.059 0.260 0.000 0.890 71 L HN 0.396 nan 8.230 nan 0.000 0.431 72 G N -1.216 107.674 108.800 0.151 0.000 2.446 72 G HA2 -0.250 3.036 3.960 -1.125 0.000 0.217 72 G HA3 -0.250 3.036 3.960 -1.125 0.000 0.217 72 G C 1.436 176.424 174.900 0.146 0.000 1.168 72 G CA 0.711 45.902 45.100 0.151 0.000 0.771 72 G HN 0.434 nan 8.290 nan 0.000 0.551 73 E N 0.412 120.678 120.200 0.110 0.000 2.058 73 E HA -0.142 3.533 4.350 -1.125 0.000 0.194 73 E C 2.388 179.049 176.600 0.103 0.000 0.997 73 E CA 1.359 57.814 56.400 0.091 0.000 0.801 73 E CB -0.262 29.474 29.700 0.059 0.000 0.746 73 E HN 0.482 nan 8.360 nan 0.000 0.450 74 E N 0.950 121.223 120.200 0.122 0.000 2.077 74 E HA -0.103 3.572 4.350 -1.125 0.000 0.193 74 E C 2.233 178.917 176.600 0.138 0.000 0.989 74 E CA 0.672 57.151 56.400 0.131 0.000 0.800 74 E CB -0.345 29.450 29.700 0.159 0.000 0.746 74 E HN 0.180 nan 8.360 nan 0.000 0.452 75 L N 0.081 121.401 121.223 0.162 0.000 2.042 75 L HA -0.192 3.473 4.340 -1.125 0.000 0.210 75 L C 2.215 179.144 176.870 0.098 0.000 1.076 75 L CA 0.730 55.660 54.840 0.150 0.000 0.749 75 L CB -0.441 41.758 42.059 0.234 0.000 0.893 75 L HN 0.248 nan 8.230 nan 0.000 0.432 76 I N -0.412 120.219 120.570 0.102 0.000 2.315 76 I HA -0.229 3.267 4.170 -1.125 0.000 0.248 76 I C 2.656 178.808 176.117 0.058 0.000 1.117 76 I CA 1.364 62.704 61.300 0.067 0.000 1.404 76 I CB -1.177 36.871 38.000 0.080 0.000 1.071 76 I HN 0.290 nan 8.210 nan 0.000 0.419 77 R N 0.501 121.047 120.500 0.076 0.000 2.083 77 R HA -0.154 3.511 4.340 -1.125 0.000 0.237 77 R C 2.413 178.768 176.300 0.092 0.000 1.137 77 R CA 1.261 57.405 56.100 0.073 0.000 0.951 77 R CB -0.441 29.906 30.300 0.078 0.000 0.851 77 R HN 0.313 nan 8.270 nan 0.000 0.434 78 L N 0.544 121.847 121.223 0.133 0.000 2.017 78 L HA -0.209 3.456 4.340 -1.125 0.000 0.208 78 L C 2.524 179.548 176.870 0.257 0.000 1.073 78 L CA 1.152 56.130 54.840 0.229 0.000 0.745 78 L CB -0.364 41.847 42.059 0.253 0.000 0.894 78 L HN 0.222 nan 8.230 nan 0.000 0.432 79 L N -0.349 120.939 121.223 0.108 0.000 2.012 79 L HA -0.266 3.399 4.340 -1.125 0.000 0.210 79 L C 2.660 179.428 176.870 -0.170 0.000 1.073 79 L CA 1.558 56.296 54.840 -0.170 0.000 0.748 79 L CB -0.230 41.736 42.059 -0.156 0.000 0.891 79 L HN 0.209 nan 8.230 nan 0.000 0.431 80 K N -0.617 119.748 120.400 -0.059 0.000 2.209 80 K HA -0.127 3.518 4.320 -1.125 0.000 0.204 80 K C 1.791 178.371 176.600 -0.033 0.000 1.048 80 K CA 1.199 57.459 56.287 -0.045 0.000 0.940 80 K CB -0.153 32.343 32.500 -0.007 0.000 0.729 80 K HN 0.335 nan 8.250 nan 0.000 0.451 81 A N 0.760 123.583 122.820 0.005 0.000 2.208 81 A HA 0.168 3.813 4.320 -1.125 0.000 0.209 81 A C 2.058 179.661 177.584 0.032 0.000 1.161 81 A CA 0.833 52.890 52.037 0.035 0.000 0.782 81 A CB -0.224 18.824 19.000 0.080 0.000 0.816 81 A HN 0.265 nan 8.150 nan 0.000 0.477 82 A N 0.452 123.240 122.820 -0.053 0.000 2.125 82 A HA -0.035 3.610 4.320 -1.125 0.000 0.219 82 A C 2.169 179.715 177.584 -0.065 0.000 1.156 82 A CA 1.818 53.795 52.037 -0.099 0.000 0.671 82 A CB -0.513 18.092 19.000 -0.658 0.000 0.794 82 A HN 0.956 nan 8.150 nan 0.000 0.459 83 S N -1.257 114.404 115.700 -0.065 0.000 2.540 83 S HA 0.129 3.924 4.470 -1.125 0.000 0.218 83 S C 0.287 174.878 174.600 -0.015 0.000 0.977 83 S CA -0.193 57.980 58.200 -0.045 0.000 0.918 83 S CB -0.155 63.011 63.200 -0.056 0.000 0.806 83 S HN 0.388 nan 8.310 nan 0.000 0.496 84 N N 2.090 120.791 118.700 0.003 0.000 2.626 84 N HA 0.409 4.474 4.740 -1.125 0.000 0.242 84 N C -2.468 173.060 175.510 0.030 0.000 1.005 84 N CA -2.104 50.954 53.050 0.013 0.000 0.905 84 N CB 1.825 40.320 38.487 0.013 0.000 1.128 84 N HN -0.097 nan 8.380 nan 0.000 0.512 85 P HA -0.187 nan 4.420 nan 0.000 0.216 85 P C 1.378 178.703 177.300 0.042 0.000 1.154 85 P CA 1.566 64.688 63.100 0.038 0.000 0.865 85 P CB 0.305 32.021 31.700 0.027 0.000 0.789 86 S N -1.636 114.083 115.700 0.031 0.000 2.387 86 S HA -0.078 3.717 4.470 -1.125 0.000 0.226 86 S C 1.962 176.582 174.600 0.034 0.000 1.026 86 S CA 1.195 59.413 58.200 0.029 0.000 0.972 86 S CB -1.506 61.707 63.200 0.021 0.000 0.814 86 S HN -0.040 nan 8.310 nan 0.000 0.477 87 V N 1.735 121.670 119.914 0.036 0.000 2.379 87 V HA -0.030 3.415 4.120 -1.125 0.000 0.245 87 V C 2.496 178.625 176.094 0.057 0.000 1.044 87 V CA 1.510 63.834 62.300 0.040 0.000 1.036 87 V CB -0.896 30.948 31.823 0.035 0.000 0.664 87 V HN 0.458 nan 8.190 nan 0.000 0.453 88 L N 0.737 122.003 121.223 0.073 0.000 2.046 88 L HA -0.176 3.490 4.340 -1.125 0.000 0.208 88 L C 2.450 179.371 176.870 0.085 0.000 1.077 88 L CA 2.401 57.305 54.840 0.107 0.000 0.747 88 L CB -0.686 41.462 42.059 0.148 0.000 0.896 88 L HN 0.421 nan 8.230 nan 0.000 0.432 89 E N -0.027 120.213 120.200 0.067 0.000 2.110 89 E HA -0.252 3.423 4.350 -1.125 0.000 0.193 89 E C 2.013 178.632 176.600 0.032 0.000 0.988 89 E CA 1.719 58.147 56.400 0.046 0.000 0.804 89 E CB -0.198 29.525 29.700 0.037 0.000 0.745 89 E HN 0.629 nan 8.360 nan 0.000 0.458 90 E N -0.526 119.695 120.200 0.035 0.000 2.097 90 E HA -0.214 3.461 4.350 -1.125 0.000 0.196 90 E C 2.100 178.720 176.600 0.035 0.000 1.000 90 E CA 1.145 57.563 56.400 0.030 0.000 0.804 90 E CB -0.007 29.711 29.700 0.031 0.000 0.740 90 E HN 0.101 nan 8.360 nan 0.000 0.454 91 R N 0.318 120.847 120.500 0.048 0.000 2.090 91 R HA -0.020 3.645 4.340 -1.125 0.000 0.228 91 R C 2.272 178.598 176.300 0.043 0.000 1.110 91 R CA 0.800 56.934 56.100 0.057 0.000 0.973 91 R CB -0.681 29.668 30.300 0.081 0.000 0.869 91 R HN 0.294 nan 8.270 nan 0.000 0.440 92 I N 0.239 120.826 120.570 0.028 0.000 2.252 92 I HA -0.226 3.269 4.170 -1.125 0.000 0.245 92 I C 2.187 178.293 176.117 -0.018 0.000 1.102 92 I CA 0.951 62.247 61.300 -0.007 0.000 1.385 92 I CB -0.279 37.708 38.000 -0.023 0.000 1.064 92 I HN -0.141 nan 8.210 nan 0.000 0.414 93 V N 0.388 120.298 119.914 -0.006 0.000 2.295 93 V HA -0.321 3.124 4.120 -1.125 0.000 0.246 93 V C 2.483 178.574 176.094 -0.004 0.000 1.049 93 V CA 2.043 64.336 62.300 -0.012 0.000 1.024 93 V CB -0.637 31.183 31.823 -0.005 0.000 0.648 93 V HN 0.429 nan 8.190 nan 0.000 0.447 94 Q N 0.742 120.551 119.800 0.015 0.000 2.124 94 Q HA -0.099 3.566 4.340 -1.125 0.000 0.202 94 Q C 2.162 178.187 176.000 0.041 0.000 0.977 94 Q CA 2.097 57.916 55.803 0.027 0.000 0.850 94 Q CB -0.977 27.785 28.738 0.041 0.000 0.901 94 Q HN 0.573 nan 8.270 nan 0.000 0.429 95 G N -0.025 108.809 108.800 0.057 0.000 2.446 95 G HA2 -0.274 3.012 3.960 -1.125 0.000 0.217 95 G HA3 -0.274 3.012 3.960 -1.125 0.000 0.217 95 G C 1.482 176.436 174.900 0.090 0.000 1.168 95 G CA 1.227 46.395 45.100 0.113 0.000 0.771 95 G HN 0.541 nan 8.290 nan 0.000 0.551 96 A N 0.712 123.512 122.820 -0.033 0.000 1.902 96 A HA -0.017 3.628 4.320 -1.125 0.000 0.217 96 A C 2.320 179.873 177.584 -0.052 0.000 1.181 96 A CA 2.054 54.040 52.037 -0.085 0.000 0.623 96 A CB -0.372 18.569 19.000 -0.098 0.000 0.818 96 A HN 0.401 nan 8.150 nan 0.000 0.443 97 K N -0.369 120.011 120.400 -0.033 0.000 2.057 97 K HA -0.149 3.496 4.320 -1.125 0.000 0.207 97 K C 1.463 178.027 176.600 -0.060 0.000 1.049 97 K CA 1.449 57.714 56.287 -0.038 0.000 0.931 97 K CB -0.256 32.231 32.500 -0.021 0.000 0.714 97 K HN 0.359 nan 8.250 nan 0.000 0.440 98 D N -0.119 120.238 120.400 -0.072 0.000 2.218 98 D HA -0.120 3.845 4.640 -1.125 0.000 0.204 98 D C 1.296 177.339 176.300 -0.429 0.000 0.976 98 D CA 1.402 55.273 54.000 -0.215 0.000 0.853 98 D CB 0.027 40.686 40.800 -0.235 0.000 0.939 98 D HN 0.421 nan 8.370 nan 0.000 0.481 99 H N -1.298 117.711 119.070 -0.101 0.000 3.058 99 H HA 0.193 4.063 4.556 -1.143 0.000 0.258 99 H C 0.548 175.768 175.328 -0.180 0.000 1.015 99 H CA -0.311 55.643 56.048 -0.157 0.000 1.210 99 H CB 0.795 30.383 29.762 -0.290 0.000 1.481 99 H HN -0.122 nan 8.280 nan 0.000 0.492 100 K N 1.649 122.005 120.400 -0.072 0.000 2.355 100 K HA 0.252 3.897 4.320 -1.125 0.000 0.270 100 K C 0.352 176.899 176.600 -0.088 0.000 1.003 100 K CA 0.643 56.876 56.287 -0.089 0.000 0.957 100 K CB 0.270 32.722 32.500 -0.080 0.000 0.939 100 K HN 0.320 nan 8.250 nan 0.000 0.482 101 A N 2.791 125.556 122.820 -0.091 0.000 2.739 101 A HA -0.172 3.473 4.320 -1.125 0.000 0.296 101 A C -0.470 177.048 177.584 -0.109 0.000 1.488 101 A CA 1.112 53.094 52.037 -0.090 0.000 0.746 101 A CB -0.970 17.988 19.000 -0.071 0.000 1.047 101 A HN 0.719 nan 8.150 nan 0.000 0.477 102 R N -1.968 118.449 120.500 -0.139 0.000 2.867 102 R HA 0.547 4.212 4.340 -1.125 0.000 0.268 102 R C -2.032 174.106 176.300 -0.269 0.000 1.014 102 R CA -1.531 54.458 56.100 -0.185 0.000 0.946 102 R CB 0.467 30.662 30.300 -0.175 0.000 1.208 102 R HN 0.092 nan 8.270 nan 0.000 0.477 103 P HA -0.059 nan 4.420 nan 0.000 0.225 103 P C 0.608 177.392 177.300 -0.859 0.000 1.148 103 P CA 0.539 63.251 63.100 -0.646 0.000 0.779 103 P CB 0.324 31.530 31.700 -0.825 0.000 0.780 104 V N 0.932 120.491 119.914 -0.593 0.000 2.614 104 V HA 0.199 3.644 4.120 -1.125 0.000 0.291 104 V C 0.437 176.425 176.094 -0.177 0.000 1.049 104 V CA -0.111 62.000 62.300 -0.315 0.000 1.038 104 V CB 0.681 32.469 31.823 -0.058 0.000 0.980 104 V HN 0.193 nan 8.190 nan 0.000 0.481 105 T N 3.150 117.639 114.554 -0.109 0.000 2.927 105 T HA 0.405 4.080 4.350 -1.125 0.000 0.281 105 T C 1.010 175.696 174.700 -0.022 0.000 0.998 105 T CA -0.489 61.571 62.100 -0.067 0.000 1.019 105 T CB 1.228 70.074 68.868 -0.036 0.000 1.061 105 T HN 0.683 nan 8.240 nan 0.000 0.518 106 K N 0.418 120.794 120.400 -0.041 0.000 2.059 106 K HA -0.182 3.464 4.320 -1.125 0.000 0.212 106 K C 1.723 178.346 176.600 0.038 0.000 1.050 106 K CA 2.173 58.444 56.287 -0.027 0.000 0.927 106 K CB -0.235 32.235 32.500 -0.050 0.000 0.714 106 K HN 0.580 nan 8.250 nan 0.000 0.447 107 D N 0.411 120.829 120.400 0.030 0.000 2.144 107 D HA -0.116 3.849 4.640 -1.125 0.000 0.200 107 D C 1.986 178.324 176.300 0.063 0.000 0.978 107 D CA 1.077 55.104 54.000 0.045 0.000 0.833 107 D CB -0.066 40.759 40.800 0.042 0.000 0.961 107 D HN 0.267 nan 8.370 nan 0.000 0.470 108 Q N -0.733 119.105 119.800 0.062 0.000 2.119 108 Q HA -0.107 3.558 4.340 -1.125 0.000 0.201 108 Q C 1.933 177.943 176.000 0.015 0.000 0.972 108 Q CA 0.660 56.491 55.803 0.048 0.000 0.847 108 Q CB -0.117 28.613 28.738 -0.012 0.000 0.903 108 Q HN 0.259 nan 8.270 nan 0.000 0.433 109 F N 1.349 121.229 119.950 -0.117 0.000 2.051 109 F HA -0.239 3.646 4.527 -1.069 0.000 0.296 109 F C 2.600 178.314 175.800 -0.143 0.000 1.122 109 F CA 1.974 59.874 58.000 -0.166 0.000 1.201 109 F CB -0.495 38.373 39.000 -0.221 0.000 0.978 109 F HN 0.093 nan 8.300 nan 0.000 0.472 110 T N -2.396 112.207 114.554 0.081 0.000 2.915 110 T HA -0.037 3.638 4.350 -1.125 0.000 0.269 110 T C 2.209 176.887 174.700 -0.037 0.000 1.071 110 T CA 0.963 63.059 62.100 -0.005 0.000 1.132 110 T CB -1.374 67.516 68.868 0.037 0.000 0.878 110 T HN 0.319 nan 8.240 nan 0.000 0.479 111 G N 0.804 109.607 108.800 0.005 0.000 2.509 111 G HA2 0.209 3.494 3.960 -1.125 0.000 0.218 111 G HA3 0.209 3.494 3.960 -1.125 0.000 0.218 111 G C 1.605 176.544 174.900 0.065 0.000 1.124 111 G CA 0.444 45.572 45.100 0.047 0.000 0.776 111 G HN 0.736 nan 8.290 nan 0.000 0.547 112 A N 0.452 123.274 122.820 0.004 0.000 2.218 112 A HA 0.628 4.273 4.320 -1.125 0.000 0.209 112 A C 2.562 180.197 177.584 0.084 0.000 1.168 112 A CA 1.269 53.355 52.037 0.082 0.000 0.804 112 A CB -0.246 18.802 19.000 0.080 0.000 0.834 112 A HN 0.513 nan 8.150 nan 0.000 0.482 113 A N 1.477 124.261 122.820 -0.061 0.000 1.892 113 A HA -0.116 3.529 4.320 -1.125 0.000 0.218 113 A C 0.144 177.791 177.584 0.105 0.000 1.188 113 A CA 2.095 54.100 52.037 -0.053 0.000 0.631 113 A CB -1.676 17.268 19.000 -0.094 0.000 0.822 113 A HN 0.440 nan 8.150 nan 0.000 0.447 114 P HA -0.132 nan 4.420 nan 0.000 0.218 114 P C 1.294 178.675 177.300 0.134 0.000 1.148 114 P CA 0.945 64.109 63.100 0.106 0.000 0.822 114 P CB -0.138 31.611 31.700 0.081 0.000 0.784 115 I N -2.481 118.185 120.570 0.161 0.000 2.252 115 I HA -0.235 3.260 4.170 -1.125 0.000 0.245 115 I C 1.996 178.160 176.117 0.079 0.000 1.102 115 I CA 1.429 62.787 61.300 0.096 0.000 1.385 115 I CB -0.565 37.469 38.000 0.057 0.000 1.064 115 I HN -0.142 nan 8.210 nan 0.000 0.414 116 F N 0.737 120.690 119.950 0.005 0.000 2.146 116 F HA -0.135 3.942 4.527 -0.749 0.000 0.298 116 F C 2.331 178.281 175.800 0.251 0.000 1.096 116 F CA 1.369 59.418 58.000 0.081 0.000 1.275 116 F CB -0.604 38.430 39.000 0.055 0.000 1.008 116 F HN -0.077 nan 8.300 nan 0.000 0.480 117 I N -0.022 120.771 120.570 0.372 0.000 2.179 117 I HA -0.322 3.174 4.170 -1.125 0.000 0.242 117 I C 2.263 178.514 176.117 0.223 0.000 1.088 117 I CA 1.535 63.007 61.300 0.288 0.000 1.357 117 I CB -0.464 37.641 38.000 0.174 0.000 1.051 117 I HN 0.051 nan 8.210 nan 0.000 0.409 118 K N 0.050 120.541 120.400 0.152 0.000 2.097 118 K HA -0.188 3.457 4.320 -1.125 0.000 0.205 118 K C 2.082 178.707 176.600 0.042 0.000 1.050 118 K CA 1.434 57.769 56.287 0.081 0.000 0.938 118 K CB -0.283 32.248 32.500 0.053 0.000 0.718 118 K HN 0.163 nan 8.250 nan 0.000 0.442 119 F N 0.876 120.766 119.950 -0.100 0.000 2.046 119 F HA -0.239 3.675 4.527 -1.021 0.000 0.297 119 F C 1.747 177.385 175.800 -0.270 0.000 1.123 119 F CA 1.573 59.420 58.000 -0.254 0.000 1.199 119 F CB -0.284 38.447 39.000 -0.449 0.000 0.972 119 F HN -0.121 nan 8.300 nan 0.000 0.474 120 F N 0.897 120.878 119.950 0.052 0.000 2.171 120 F HA -0.178 3.657 4.527 -1.153 0.000 0.300 120 F C 2.546 178.276 175.800 -0.117 0.000 1.090 120 F CA 1.613 59.581 58.000 -0.053 0.000 1.293 120 F CB -1.075 37.986 39.000 0.101 0.000 1.013 120 F HN 0.080 nan 8.300 nan 0.000 0.486 121 Q N -0.334 119.525 119.800 0.097 0.000 2.181 121 Q HA -0.143 3.522 4.340 -1.125 0.000 0.205 121 Q C 2.618 178.585 176.000 -0.054 0.000 0.980 121 Q CA 1.269 57.091 55.803 0.032 0.000 0.862 121 Q CB -0.733 28.029 28.738 0.040 0.000 0.905 121 Q HN 0.522 nan 8.270 nan 0.000 0.429 122 G N 0.770 109.481 108.800 -0.149 0.000 2.432 122 G HA2 -0.197 3.088 3.960 -1.125 0.000 0.219 122 G HA3 -0.197 3.088 3.960 -1.125 0.000 0.219 122 G C 1.316 176.082 174.900 -0.223 0.000 1.135 122 G CA 0.493 45.471 45.100 -0.204 0.000 0.767 122 G HN 0.212 nan 8.290 nan 0.000 0.550 123 L N -0.236 120.806 121.223 -0.300 0.000 2.418 123 L HA 0.305 3.970 4.340 -1.125 0.000 0.218 123 L C 0.778 177.597 176.870 -0.085 0.000 1.125 123 L CA -0.100 54.581 54.840 -0.264 0.000 0.835 123 L CB -0.284 41.483 42.059 -0.487 0.000 0.953 123 L HN 0.076 nan 8.230 nan 0.000 0.454 124 L N 0.009 121.207 121.223 -0.041 0.000 2.334 124 L HA 0.213 3.878 4.340 -1.125 0.000 0.277 124 L C 1.027 177.901 176.870 0.006 0.000 1.075 124 L CA -0.261 54.583 54.840 0.007 0.000 0.804 124 L CB 1.599 43.673 42.059 0.024 0.000 1.174 124 L HN -0.030 nan 8.230 nan 0.000 0.438 125 K N 1.220 121.631 120.400 0.019 0.000 2.099 125 K HA 0.092 3.737 4.320 -1.125 0.000 0.203 125 K C 0.137 176.742 176.600 0.008 0.000 1.047 125 K CA 0.662 56.957 56.287 0.014 0.000 0.963 125 K CB 0.171 32.684 32.500 0.021 0.000 0.759 125 K HN 0.417 nan 8.250 nan 0.000 0.451 126 K N 1.683 122.088 120.400 0.009 0.000 2.276 126 K HA 0.017 3.662 4.320 -1.125 0.000 0.283 126 K C 0.691 177.295 176.600 0.006 0.000 1.044 126 K CA -0.134 56.156 56.287 0.006 0.000 0.944 126 K CB 1.381 33.883 32.500 0.004 0.000 1.012 126 K HN -0.076 nan 8.250 nan 0.000 0.472 127 Q N 3.081 122.884 119.800 0.005 0.000 2.152 127 Q HA -0.255 3.410 4.340 -1.125 0.000 0.206 127 Q C 1.693 177.698 176.000 0.008 0.000 0.985 127 Q CA 2.065 57.872 55.803 0.007 0.000 0.863 127 Q CB 0.069 28.810 28.738 0.005 0.000 0.904 127 Q HN 0.707 nan 8.270 nan 0.000 0.422 128 E N -0.728 119.475 120.200 0.005 0.000 2.110 128 E HA -0.225 3.451 4.350 -1.125 0.000 0.193 128 E C 0.909 177.511 176.600 0.004 0.000 0.988 128 E CA 1.531 57.933 56.400 0.004 0.000 0.804 128 E CB -0.298 29.401 29.700 -0.001 0.000 0.745 128 E HN 0.388 nan 8.360 nan 0.000 0.458 129 D N 1.475 121.877 120.400 0.003 0.000 2.149 129 D HA -0.057 3.908 4.640 -1.125 0.000 0.201 129 D C 1.854 178.164 176.300 0.017 0.000 0.972 129 D CA 0.992 54.993 54.000 0.002 0.000 0.835 129 D CB -0.107 40.693 40.800 0.000 0.000 0.966 129 D HN 0.239 nan 8.370 nan 0.000 0.476 130 K N 0.568 120.981 120.400 0.023 0.000 2.032 130 K HA -0.143 3.502 4.320 -1.125 0.000 0.209 130 K C 1.553 178.178 176.600 0.042 0.000 1.048 130 K CA 1.262 57.571 56.287 0.035 0.000 0.927 130 K CB 0.013 32.528 32.500 0.025 0.000 0.712 130 K HN 0.082 nan 8.250 nan 0.000 0.441 131 D N 0.468 120.886 120.400 0.031 0.000 2.117 131 D HA -0.120 3.845 4.640 -1.125 0.000 0.198 131 D C 1.870 178.195 176.300 0.041 0.000 0.982 131 D CA 1.319 55.339 54.000 0.033 0.000 0.828 131 D CB -0.250 40.563 40.800 0.023 0.000 0.967 131 D HN 0.213 nan 8.370 nan 0.000 0.464 132 A N 0.824 123.663 122.820 0.031 0.000 1.877 132 A HA -0.156 3.489 4.320 -1.125 0.000 0.216 132 A C 2.264 179.890 177.584 0.070 0.000 1.186 132 A CA 0.982 53.038 52.037 0.031 0.000 0.620 132 A CB -0.775 18.220 19.000 -0.007 0.000 0.822 132 A HN 0.190 nan 8.150 nan 0.000 0.443 133 I N 0.097 120.705 120.570 0.064 0.000 2.361 133 I HA -0.220 3.275 4.170 -1.125 0.000 0.251 133 I C 2.275 178.478 176.117 0.145 0.000 1.133 133 I CA 1.950 63.313 61.300 0.104 0.000 1.413 133 I CB -0.214 37.826 38.000 0.066 0.000 1.073 133 I HN 0.613 nan 8.210 nan 0.000 0.424 134 E N 0.778 121.045 120.200 0.111 0.000 2.031 134 E HA -0.319 3.356 4.350 -1.125 0.000 0.193 134 E C 2.332 178.987 176.600 0.093 0.000 0.994 134 E CA 1.604 58.064 56.400 0.099 0.000 0.800 134 E CB -0.324 29.422 29.700 0.076 0.000 0.752 134 E HN 0.505 nan 8.360 nan 0.000 0.447 135 K N -0.089 120.369 120.400 0.096 0.000 2.044 135 K HA -0.230 3.416 4.320 -1.125 0.000 0.210 135 K C 2.143 178.824 176.600 0.134 0.000 1.049 135 K CA 1.697 58.042 56.287 0.097 0.000 0.927 135 K CB -0.512 32.037 32.500 0.081 0.000 0.713 135 K HN 0.214 nan 8.250 nan 0.000 0.443 136 F N 1.925 121.881 119.950 0.010 0.000 2.084 136 F HA -0.078 3.772 4.527 -1.127 0.000 0.296 136 F C 1.957 177.786 175.800 0.050 0.000 1.111 136 F CA 1.309 59.316 58.000 0.011 0.000 1.224 136 F CB -0.333 38.647 39.000 -0.034 0.000 0.991 136 F HN -0.040 nan 8.300 nan 0.000 0.471 137 L N -0.282 120.899 121.223 -0.071 0.000 2.083 137 L HA -0.230 3.436 4.340 -1.125 0.000 0.209 137 L C 2.520 179.294 176.870 -0.160 0.000 1.083 137 L CA 1.036 55.764 54.840 -0.187 0.000 0.752 137 L CB -0.756 41.295 42.059 -0.014 0.000 0.899 137 L HN 0.238 nan 8.230 nan 0.000 0.433 138 L N -0.854 120.335 121.223 -0.057 0.000 2.012 138 L HA -0.291 3.374 4.340 -1.125 0.000 0.210 138 L C 2.676 179.509 176.870 -0.062 0.000 1.073 138 L CA 1.592 56.406 54.840 -0.043 0.000 0.748 138 L CB -0.678 41.386 42.059 0.008 0.000 0.891 138 L HN 0.351 nan 8.230 nan 0.000 0.431 139 H N -0.643 118.344 119.070 -0.138 0.000 2.293 139 H HA -0.163 3.717 4.556 -1.127 0.000 0.300 139 H C 2.130 177.343 175.328 -0.192 0.000 1.082 139 H CA 2.146 58.112 56.048 -0.137 0.000 1.308 139 H CB -0.113 29.581 29.762 -0.114 0.000 1.375 139 H HN -0.003 nan 8.280 nan 0.000 0.495 140 V N 0.697 120.438 119.914 -0.288 0.000 2.295 140 V HA -0.301 3.144 4.120 -1.125 0.000 0.246 140 V C 2.526 178.489 176.094 -0.218 0.000 1.049 140 V CA 2.250 64.353 62.300 -0.328 0.000 1.024 140 V CB -0.490 31.025 31.823 -0.513 0.000 0.648 140 V HN 0.541 nan 8.190 nan 0.000 0.447 141 M N -1.207 118.293 119.600 -0.167 0.000 2.254 141 M HA -0.173 3.632 4.480 -1.125 0.000 0.265 141 M C 2.281 178.598 176.300 0.028 0.000 1.066 141 M CA 1.550 56.855 55.300 0.008 0.000 1.123 141 M CB -0.390 32.101 32.600 -0.183 0.000 1.388 141 M HN 0.356 nan 8.290 nan 0.000 0.425 142 Q N 0.250 119.994 119.800 -0.092 0.000 2.079 142 Q HA -0.111 3.554 4.340 -1.125 0.000 0.200 142 Q C 2.294 178.200 176.000 -0.157 0.000 0.974 142 Q CA 1.620 57.361 55.803 -0.103 0.000 0.840 142 Q CB -0.244 28.425 28.738 -0.116 0.000 0.898 142 Q HN 0.575 nan 8.270 nan 0.000 0.430 143 A N 0.882 123.551 122.820 -0.251 0.000 1.902 143 A HA -0.165 3.480 4.320 -1.125 0.000 0.217 143 A C 2.026 179.500 177.584 -0.185 0.000 1.181 143 A CA 1.065 52.952 52.037 -0.250 0.000 0.623 143 A CB -0.583 18.207 19.000 -0.350 0.000 0.818 143 A HN 0.288 nan 8.150 nan 0.000 0.443 144 I N -0.258 120.202 120.570 -0.184 0.000 2.179 144 I HA -0.288 3.207 4.170 -1.125 0.000 0.242 144 I C 3.001 178.916 176.117 -0.338 0.000 1.088 144 I CA 1.115 62.265 61.300 -0.250 0.000 1.357 144 I CB -0.387 37.433 38.000 -0.299 0.000 1.051 144 I HN 0.361 nan 8.210 nan 0.000 0.409 145 A N 0.745 123.379 122.820 -0.309 0.000 1.940 145 A HA -0.198 3.447 4.320 -1.125 0.000 0.219 145 A C 2.518 179.997 177.584 -0.175 0.000 1.176 145 A CA 1.925 53.803 52.037 -0.265 0.000 0.631 145 A CB -0.830 18.119 19.000 -0.085 0.000 0.814 145 A HN 0.459 nan 8.150 nan 0.000 0.446 146 A N -0.410 122.326 122.820 -0.140 0.000 1.972 146 A HA -0.140 3.505 4.320 -1.125 0.000 0.219 146 A C 2.062 179.583 177.584 -0.105 0.000 1.169 146 A CA 1.709 53.682 52.037 -0.107 0.000 0.635 146 A CB -0.346 18.595 19.000 -0.098 0.000 0.810 146 A HN 0.545 nan 8.150 nan 0.000 0.446 147 K N -1.132 119.194 120.400 -0.124 0.000 2.365 147 K HA 0.142 3.787 4.320 -1.125 0.000 0.197 147 K C 0.654 177.187 176.600 -0.111 0.000 1.042 147 K CA 0.034 56.258 56.287 -0.106 0.000 0.987 147 K CB -0.105 32.333 32.500 -0.103 0.000 0.779 147 K HN 0.514 nan 8.250 nan 0.000 0.484 148 M N 0.000 119.514 119.600 -0.144 0.000 2.572 148 M HA 0.000 3.805 4.480 -1.125 0.000 0.227 148 M CA 0.000 55.215 55.300 -0.141 0.000 0.988 148 M CB 0.000 32.484 32.600 -0.194 0.000 1.302 148 M HN 0.000 nan 8.290 nan 0.000 0.411