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 1ap5_1_A DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKH HAAFVNNLNV TEEKYQEALA DATA SEQUENCE KGDVTAQIAL QPALKFNGGG HINHSIFWTN LSPNGGGEPK GELLEAIKRD DATA SEQUENCE FGSFDKFKEK LTAASVGVQG SGWGWLGFNK ERGHLQIAAC PNQDPLQGTT DATA SEQUENCE GLIPLLGIDV WEHAYYLQYK NVRPDYLKAI WNVINWENVT ERYMACKK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.500 176.600 -0.166 0.000 0.988 1 K CA 0.000 56.247 56.287 -0.067 0.000 0.838 1 K CB 0.000 32.518 32.500 0.031 0.000 1.064 2 H N -0.325 118.790 119.070 0.075 0.000 2.615 2 H HA 0.630 5.188 4.556 0.002 0.000 0.346 2 H C -0.291 175.119 175.328 0.137 0.000 1.200 2 H CA -0.440 55.681 56.048 0.122 0.000 1.264 2 H CB 1.818 31.688 29.762 0.180 0.000 1.699 2 H HN 0.624 nan 8.280 nan 0.000 0.567 3 S N 0.472 116.355 115.700 0.305 0.000 2.697 3 S HA 0.486 4.957 4.470 0.001 0.000 0.289 3 S C -1.425 173.239 174.600 0.105 0.000 1.149 3 S CA -0.982 57.312 58.200 0.157 0.000 0.850 3 S CB 1.352 64.607 63.200 0.092 0.000 1.151 3 S HN 0.428 nan 8.310 nan 0.000 0.491 4 L N 2.925 124.127 121.223 -0.037 0.000 2.265 4 L HA 0.635 4.976 4.340 0.001 0.000 0.288 4 L C -2.304 174.540 176.870 -0.043 0.000 1.058 4 L CA -1.700 53.024 54.840 -0.193 0.000 0.809 4 L CB 0.509 42.378 42.059 -0.317 0.000 1.179 4 L HN 0.644 nan 8.230 nan 0.000 0.429 5 P HA 0.259 nan 4.420 nan 0.000 0.281 5 P C -1.186 176.159 177.300 0.076 0.000 1.249 5 P CA -0.516 62.643 63.100 0.098 0.000 0.810 5 P CB 1.056 32.867 31.700 0.186 0.000 1.008 6 D N 0.939 121.326 120.400 -0.021 0.000 2.344 6 D HA 0.234 4.875 4.640 0.001 0.000 0.244 6 D C 0.552 176.658 176.300 -0.323 0.000 1.134 6 D CA -0.141 53.763 54.000 -0.160 0.000 0.930 6 D CB 0.850 41.562 40.800 -0.147 0.000 1.175 6 D HN 0.253 nan 8.370 nan 0.000 0.437 7 L N 1.266 122.135 121.223 -0.591 0.000 2.418 7 L HA 0.203 4.544 4.340 0.001 0.000 0.265 7 L C -1.504 175.009 176.870 -0.596 0.000 1.143 7 L CA -1.488 52.887 54.840 -0.775 0.000 0.809 7 L CB 0.301 41.683 42.059 -1.128 0.000 1.124 7 L HN 0.152 nan 8.230 nan 0.000 0.456 8 P HA 0.097 nan 4.420 nan 0.000 0.255 8 P C -1.428 175.799 177.300 -0.121 0.000 1.427 8 P CA 0.323 63.285 63.100 -0.231 0.000 0.863 8 P CB -0.074 31.614 31.700 -0.020 0.000 1.444 9 Y N -4.764 115.466 120.300 -0.117 0.000 2.818 9 Y HA 0.484 5.035 4.550 0.002 0.000 0.341 9 Y C -0.934 174.863 175.900 -0.171 0.000 1.283 9 Y CA -1.696 56.339 58.100 -0.108 0.000 1.075 9 Y CB 0.021 38.444 38.460 -0.061 0.000 1.370 9 Y HN -0.378 nan 8.280 nan 0.000 0.448 10 D N 0.092 120.556 120.400 0.107 0.000 2.354 10 D HA 0.119 4.759 4.640 0.001 0.000 0.247 10 D C 0.441 176.817 176.300 0.126 0.000 1.138 10 D CA -0.090 53.884 54.000 -0.042 0.000 0.958 10 D CB 0.647 41.432 40.800 -0.025 0.000 1.144 10 D HN 0.637 nan 8.370 nan 0.000 0.458 11 Y N 0.233 120.544 120.300 0.017 0.000 2.483 11 Y HA 0.004 4.555 4.550 0.001 0.000 0.291 11 Y C 2.207 178.146 175.900 0.065 0.000 1.143 11 Y CA 0.814 58.929 58.100 0.025 0.000 1.289 11 Y CB -0.250 38.206 38.460 -0.008 0.000 0.983 11 Y HN 0.451 nan 8.280 nan 0.000 0.556 12 G N -1.966 106.958 108.800 0.207 0.000 3.192 12 G HA2 0.273 4.233 3.960 0.001 0.000 0.239 12 G HA3 0.273 4.233 3.960 0.001 0.000 0.239 12 G C 1.623 176.581 174.900 0.098 0.000 1.084 12 G CA 0.385 45.566 45.100 0.134 0.000 0.784 12 G HN 0.315 nan 8.290 nan 0.000 0.540 13 A N 0.483 123.366 122.820 0.105 0.000 2.178 13 A HA 0.188 4.509 4.320 0.001 0.000 0.218 13 A C 1.874 179.452 177.584 -0.009 0.000 1.157 13 A CA 0.618 52.681 52.037 0.044 0.000 0.689 13 A CB -0.186 18.846 19.000 0.053 0.000 0.787 13 A HN 0.360 nan 8.150 nan 0.000 0.465 14 L N -0.275 120.959 121.223 0.017 0.000 2.667 14 L HA 0.141 4.481 4.340 0.001 0.000 0.232 14 L C 0.151 177.105 176.870 0.139 0.000 1.138 14 L CA -0.152 54.714 54.840 0.045 0.000 0.921 14 L CB -0.213 41.855 42.059 0.014 0.000 1.180 14 L HN 0.346 nan 8.230 nan 0.000 0.487 15 E N 2.032 122.283 120.200 0.084 0.000 2.383 15 E HA 0.075 4.426 4.350 0.001 0.000 0.264 15 E C -1.340 175.229 176.600 -0.052 0.000 1.050 15 E CA -1.193 55.226 56.400 0.031 0.000 0.896 15 E CB 1.190 30.903 29.700 0.022 0.000 0.982 15 E HN 0.030 nan 8.360 nan 0.000 0.424 16 P HA -0.044 nan 4.420 nan 0.000 0.245 16 P C 0.679 177.898 177.300 -0.135 0.000 1.206 16 P CA 0.711 63.702 63.100 -0.182 0.000 0.781 16 P CB 0.303 31.878 31.700 -0.209 0.000 0.994 17 H N 1.107 120.251 119.070 0.125 0.000 2.256 17 H HA 0.039 4.595 4.556 0.001 0.000 0.299 17 H C 0.955 176.453 175.328 0.284 0.000 1.071 17 H CA 0.957 57.124 56.048 0.198 0.000 1.280 17 H CB -0.406 29.431 29.762 0.125 0.000 1.370 17 H HN 0.206 nan 8.280 nan 0.000 0.490 18 I N 2.142 122.916 120.570 0.340 0.000 2.382 18 I HA 0.056 4.227 4.170 0.001 0.000 0.285 18 I C 0.586 176.824 176.117 0.203 0.000 1.007 18 I CA -0.493 60.999 61.300 0.321 0.000 1.142 18 I CB 1.500 39.700 38.000 0.334 0.000 1.289 18 I HN 0.156 nan 8.210 nan 0.000 0.453 19 N N 3.922 122.715 118.700 0.155 0.000 2.236 19 N HA -0.090 4.651 4.740 0.001 0.000 0.238 19 N C 0.944 176.515 175.510 0.102 0.000 1.244 19 N CA 0.760 53.860 53.050 0.085 0.000 0.848 19 N CB 1.092 39.606 38.487 0.046 0.000 1.094 19 N HN 0.811 nan 8.380 nan 0.000 0.448 20 A N 2.925 125.790 122.820 0.076 0.000 1.975 20 A HA -0.100 4.221 4.320 0.001 0.000 0.215 20 A C 2.020 179.625 177.584 0.036 0.000 1.170 20 A CA 0.869 52.957 52.037 0.084 0.000 0.656 20 A CB -0.359 18.695 19.000 0.089 0.000 0.821 20 A HN 0.882 nan 8.150 nan 0.000 0.449 21 Q N -0.264 119.550 119.800 0.023 0.000 2.170 21 Q HA -0.126 4.215 4.340 0.001 0.000 0.203 21 Q C 1.795 177.797 176.000 0.003 0.000 0.976 21 Q CA 1.416 57.218 55.803 -0.002 0.000 0.858 21 Q CB -0.178 28.562 28.738 0.003 0.000 0.907 21 Q HN 0.740 nan 8.270 nan 0.000 0.433 22 I N -0.186 120.411 120.570 0.044 0.000 2.235 22 I HA -0.259 3.912 4.170 0.001 0.000 0.241 22 I C 2.344 178.537 176.117 0.127 0.000 1.085 22 I CA 0.549 61.897 61.300 0.079 0.000 1.378 22 I CB -0.229 37.840 38.000 0.114 0.000 1.076 22 I HN 0.295 nan 8.210 nan 0.000 0.415 23 M N 0.717 120.397 119.600 0.133 0.000 2.073 23 M HA -0.264 4.216 4.480 0.001 0.000 0.258 23 M C 2.443 178.655 176.300 -0.147 0.000 1.070 23 M CA 2.178 57.553 55.300 0.125 0.000 1.103 23 M CB -1.272 31.432 32.600 0.173 0.000 1.321 23 M HN 0.374 nan 8.290 nan 0.000 0.405 24 Q N -0.251 119.267 119.800 -0.470 0.000 2.084 24 Q HA -0.148 4.193 4.340 0.001 0.000 0.202 24 Q C 1.943 177.671 176.000 -0.454 0.000 0.978 24 Q CA 1.449 56.581 55.803 -1.118 0.000 0.844 24 Q CB -0.935 27.175 28.738 -1.046 0.000 0.898 24 Q HN 0.317 nan 8.270 nan 0.000 0.426 25 L N 0.438 121.552 121.223 -0.182 0.000 2.005 25 L HA -0.147 4.194 4.340 0.001 0.000 0.207 25 L C 2.433 179.383 176.870 0.134 0.000 1.072 25 L CA 2.249 57.066 54.840 -0.038 0.000 0.744 25 L CB -0.839 41.228 42.059 0.015 0.000 0.895 25 L HN 0.458 nan 8.230 nan 0.000 0.433 26 H N -2.770 116.368 119.070 0.114 0.000 2.422 26 H HA -0.241 4.316 4.556 0.001 0.000 0.298 26 H C 2.082 177.575 175.328 0.274 0.000 1.098 26 H CA 1.467 57.650 56.048 0.226 0.000 1.315 26 H CB 0.362 30.360 29.762 0.393 0.000 1.382 26 H HN 0.486 nan 8.280 nan 0.000 0.523 27 H N -0.391 118.735 119.070 0.094 0.000 2.300 27 H HA -0.048 4.508 4.556 0.001 0.000 0.312 27 H C 2.586 177.890 175.328 -0.040 0.000 1.057 27 H CA 1.921 57.947 56.048 -0.037 0.000 1.380 27 H CB -0.290 29.282 29.762 -0.317 0.000 1.424 27 H HN 0.272 nan 8.280 nan 0.000 0.534 28 S N 0.273 115.880 115.700 -0.155 0.000 2.399 28 S HA -0.096 4.375 4.470 0.001 0.000 0.231 28 S C 1.667 176.151 174.600 -0.194 0.000 1.022 28 S CA 0.892 58.978 58.200 -0.190 0.000 0.983 28 S CB 0.049 63.182 63.200 -0.113 0.000 0.803 28 S HN 0.266 nan 8.310 nan 0.000 0.480 29 K N 0.780 121.070 120.400 -0.182 0.000 2.183 29 K HA 0.218 4.539 4.320 0.001 0.000 0.218 29 K C 2.197 178.596 176.600 -0.335 0.000 1.025 29 K CA 0.782 56.904 56.287 -0.274 0.000 0.944 29 K CB -1.218 31.069 32.500 -0.355 0.000 0.936 29 K HN 0.405 nan 8.250 nan 0.000 0.460 30 H N 0.805 119.717 119.070 -0.264 0.000 2.252 30 H HA -0.183 4.374 4.556 0.001 0.000 0.292 30 H C 2.329 177.411 175.328 -0.410 0.000 1.082 30 H CA 2.066 57.860 56.048 -0.424 0.000 1.229 30 H CB -0.479 29.016 29.762 -0.445 0.000 1.353 30 H HN 0.336 nan 8.280 nan 0.000 0.488 31 H N 1.028 120.000 119.070 -0.163 0.000 2.387 31 H HA -0.012 4.545 4.556 0.001 0.000 0.299 31 H C 2.190 177.443 175.328 -0.125 0.000 1.090 31 H CA 1.439 57.456 56.048 -0.051 0.000 1.332 31 H CB -0.329 29.471 29.762 0.064 0.000 1.386 31 H HN 0.373 nan 8.280 nan 0.000 0.516 32 A N 0.763 123.498 122.820 -0.141 0.000 1.930 32 A HA -0.018 4.303 4.320 0.001 0.000 0.217 32 A C 2.746 180.250 177.584 -0.132 0.000 1.175 32 A CA 1.737 53.656 52.037 -0.197 0.000 0.627 32 A CB -1.114 17.750 19.000 -0.228 0.000 0.815 32 A HN 0.544 nan 8.150 nan 0.000 0.443 33 A N -0.706 121.983 122.820 -0.218 0.000 1.908 33 A HA -0.062 4.259 4.320 0.001 0.000 0.218 33 A C 1.907 179.407 177.584 -0.138 0.000 1.181 33 A CA 1.727 53.619 52.037 -0.241 0.000 0.627 33 A CB -0.797 17.955 19.000 -0.413 0.000 0.818 33 A HN 0.435 nan 8.150 nan 0.000 0.445 34 F N 0.152 120.094 119.950 -0.015 0.000 2.069 34 F HA -0.221 4.307 4.527 0.001 0.000 0.298 34 F C 2.732 178.550 175.800 0.029 0.000 1.113 34 F CA 1.623 59.619 58.000 -0.006 0.000 1.214 34 F CB -1.224 37.767 39.000 -0.015 0.000 0.978 34 F HN 0.202 nan 8.300 nan 0.000 0.474 35 V N -0.836 119.202 119.914 0.206 0.000 2.407 35 V HA -0.288 3.833 4.120 0.001 0.000 0.248 35 V C 1.997 178.179 176.094 0.148 0.000 1.055 35 V CA 2.452 64.856 62.300 0.172 0.000 1.049 35 V CB -1.075 30.786 31.823 0.063 0.000 0.662 35 V HN 0.561 nan 8.190 nan 0.000 0.455 36 N N 1.074 119.829 118.700 0.092 0.000 2.142 36 N HA -0.208 4.533 4.740 0.001 0.000 0.186 36 N C 1.691 177.260 175.510 0.098 0.000 1.023 36 N CA 1.849 54.946 53.050 0.078 0.000 0.852 36 N CB -0.190 38.317 38.487 0.033 0.000 0.998 36 N HN 0.700 nan 8.380 nan 0.000 0.424 37 N N 0.761 119.528 118.700 0.111 0.000 2.166 37 N HA -0.138 4.602 4.740 0.001 0.000 0.186 37 N C 1.701 177.300 175.510 0.148 0.000 1.019 37 N CA 0.666 53.798 53.050 0.136 0.000 0.856 37 N CB -0.173 38.420 38.487 0.178 0.000 0.993 37 N HN 0.169 nan 8.380 nan 0.000 0.426 38 L N 1.122 122.434 121.223 0.148 0.000 2.042 38 L HA -0.106 4.234 4.340 0.001 0.000 0.210 38 L C 1.455 178.394 176.870 0.116 0.000 1.076 38 L CA 1.754 56.653 54.840 0.098 0.000 0.749 38 L CB -0.673 41.403 42.059 0.028 0.000 0.893 38 L HN 0.171 nan 8.230 nan 0.000 0.432 39 N N -0.652 118.140 118.700 0.153 0.000 2.171 39 N HA -0.110 4.631 4.740 0.001 0.000 0.184 39 N C 1.904 177.495 175.510 0.134 0.000 1.021 39 N CA 1.629 54.783 53.050 0.175 0.000 0.854 39 N CB -0.403 38.184 38.487 0.167 0.000 0.994 39 N HN 0.282 nan 8.380 nan 0.000 0.426 40 V N 1.292 121.275 119.914 0.116 0.000 2.261 40 V HA -0.220 3.901 4.120 0.001 0.000 0.246 40 V C 2.209 178.373 176.094 0.116 0.000 1.047 40 V CA 1.893 64.253 62.300 0.100 0.000 1.015 40 V CB -0.986 30.889 31.823 0.087 0.000 0.642 40 V HN 0.350 nan 8.190 nan 0.000 0.446 41 T N -0.749 113.888 114.554 0.138 0.000 2.746 41 T HA -0.206 4.144 4.350 0.001 0.000 0.267 41 T C 1.836 176.674 174.700 0.230 0.000 1.039 41 T CA 1.529 63.734 62.100 0.176 0.000 1.142 41 T CB -0.278 68.707 68.868 0.193 0.000 0.866 41 T HN 0.531 nan 8.240 nan 0.000 0.444 42 E N 0.631 120.945 120.200 0.191 0.000 2.118 42 E HA -0.178 4.172 4.350 0.001 0.000 0.195 42 E C 2.270 178.985 176.600 0.191 0.000 0.992 42 E CA 0.982 57.493 56.400 0.185 0.000 0.804 42 E CB -0.077 29.715 29.700 0.155 0.000 0.741 42 E HN 0.568 nan 8.360 nan 0.000 0.458 43 E N 0.483 120.772 120.200 0.148 0.000 2.158 43 E HA -0.111 4.240 4.350 0.001 0.000 0.191 43 E C 1.670 178.333 176.600 0.106 0.000 0.982 43 E CA 0.528 56.996 56.400 0.113 0.000 0.823 43 E CB 0.224 29.975 29.700 0.085 0.000 0.766 43 E HN 0.077 nan 8.360 nan 0.000 0.468 44 K N -0.592 119.874 120.400 0.109 0.000 2.365 44 K HA -0.123 4.198 4.320 0.001 0.000 0.199 44 K C 1.607 178.224 176.600 0.027 0.000 1.045 44 K CA 0.654 56.974 56.287 0.056 0.000 0.962 44 K CB 0.020 32.545 32.500 0.041 0.000 0.759 44 K HN 0.168 nan 8.250 nan 0.000 0.469 45 Y N 1.463 121.786 120.300 0.038 0.000 2.243 45 Y HA -0.116 4.434 4.550 0.000 0.000 0.293 45 Y C 2.511 178.428 175.900 0.028 0.000 1.124 45 Y CA 1.179 59.299 58.100 0.034 0.000 1.159 45 Y CB 0.252 38.734 38.460 0.038 0.000 1.008 45 Y HN -0.006 nan 8.280 nan 0.000 0.527 46 Q N 0.339 120.256 119.800 0.196 0.000 2.170 46 Q HA -0.235 4.106 4.340 0.001 0.000 0.203 46 Q C 2.127 178.169 176.000 0.069 0.000 0.976 46 Q CA 1.619 57.494 55.803 0.119 0.000 0.858 46 Q CB -0.222 28.571 28.738 0.092 0.000 0.907 46 Q HN 0.650 nan 8.270 nan 0.000 0.433 47 E N -0.027 120.202 120.200 0.049 0.000 2.031 47 E HA -0.147 4.203 4.350 0.001 0.000 0.193 47 E C 1.697 178.299 176.600 0.003 0.000 0.994 47 E CA 1.131 57.544 56.400 0.021 0.000 0.800 47 E CB 0.016 29.723 29.700 0.011 0.000 0.752 47 E HN 0.253 nan 8.360 nan 0.000 0.447 48 A N 0.681 123.486 122.820 -0.024 0.000 2.067 48 A HA -0.046 4.274 4.320 0.001 0.000 0.217 48 A C 2.014 179.588 177.584 -0.016 0.000 1.156 48 A CA 0.587 52.597 52.037 -0.046 0.000 0.683 48 A CB -0.328 18.601 19.000 -0.118 0.000 0.808 48 A HN 0.366 nan 8.150 nan 0.000 0.455 49 L N -0.325 120.913 121.223 0.024 0.000 2.044 49 L HA 0.046 4.387 4.340 0.001 0.000 0.205 49 L C 2.625 179.518 176.870 0.039 0.000 1.075 49 L CA 2.068 56.943 54.840 0.058 0.000 0.747 49 L CB -0.785 41.344 42.059 0.117 0.000 0.903 49 L HN 0.310 nan 8.230 nan 0.000 0.435 50 A N -1.134 121.706 122.820 0.034 0.000 1.968 50 A HA -0.195 4.126 4.320 0.001 0.000 0.217 50 A C 2.399 179.993 177.584 0.016 0.000 1.169 50 A CA 1.516 53.568 52.037 0.025 0.000 0.638 50 A CB -0.505 18.509 19.000 0.025 0.000 0.812 50 A HN 0.426 nan 8.150 nan 0.000 0.446 51 K N -1.337 119.069 120.400 0.011 0.000 2.288 51 K HA 0.022 4.343 4.320 0.001 0.000 0.201 51 K C 1.166 177.768 176.600 0.003 0.000 1.048 51 K CA 0.849 57.138 56.287 0.004 0.000 0.956 51 K CB -0.246 32.252 32.500 -0.004 0.000 0.746 51 K HN 0.684 nan 8.250 nan 0.000 0.461 52 G N 1.620 110.424 108.800 0.006 0.000 2.159 52 G HA2 -0.237 3.724 3.960 0.001 0.000 0.256 52 G HA3 -0.237 3.724 3.960 0.001 0.000 0.256 52 G C -0.287 174.613 174.900 -0.000 0.000 0.977 52 G CA 0.314 45.419 45.100 0.007 0.000 0.652 52 G HN 0.467 nan 8.290 nan 0.000 0.531 53 D N 0.759 121.152 120.400 -0.011 0.000 2.342 53 D HA 0.395 5.035 4.640 0.001 0.000 0.260 53 D C 1.644 177.926 176.300 -0.029 0.000 1.278 53 D CA 0.261 54.248 54.000 -0.022 0.000 0.910 53 D CB 1.064 41.843 40.800 -0.035 0.000 1.079 53 D HN 0.092 nan 8.370 nan 0.000 0.496 54 V N 3.338 123.242 119.914 -0.017 0.000 2.649 54 V HA -0.134 3.987 4.120 0.001 0.000 0.248 54 V C 2.423 178.503 176.094 -0.023 0.000 1.054 54 V CA 1.228 63.522 62.300 -0.011 0.000 1.073 54 V CB -0.544 31.281 31.823 0.004 0.000 0.699 54 V HN 0.531 nan 8.190 nan 0.000 0.463 55 T N 0.998 115.536 114.554 -0.026 0.000 2.746 55 T HA -0.160 4.190 4.350 0.001 0.000 0.267 55 T C 2.122 176.792 174.700 -0.050 0.000 1.039 55 T CA 1.806 63.889 62.100 -0.027 0.000 1.142 55 T CB -0.370 68.485 68.868 -0.022 0.000 0.866 55 T HN 0.561 nan 8.240 nan 0.000 0.444 56 A N 1.311 124.086 122.820 -0.073 0.000 1.873 56 A HA -0.137 4.184 4.320 0.001 0.000 0.215 56 A C 2.307 179.765 177.584 -0.209 0.000 1.186 56 A CA 1.408 53.374 52.037 -0.119 0.000 0.616 56 A CB -0.660 18.268 19.000 -0.119 0.000 0.823 56 A HN 0.523 nan 8.150 nan 0.000 0.442 57 Q N -0.496 119.171 119.800 -0.222 0.000 2.077 57 Q HA -0.183 4.158 4.340 0.001 0.000 0.206 57 Q C 2.064 177.979 176.000 -0.142 0.000 0.989 57 Q CA 1.821 57.427 55.803 -0.328 0.000 0.853 57 Q CB -0.383 28.308 28.738 -0.077 0.000 0.907 57 Q HN 0.746 nan 8.270 nan 0.000 0.418 58 I N 0.377 120.925 120.570 -0.038 0.000 2.394 58 I HA -0.239 3.932 4.170 0.001 0.000 0.251 58 I C 2.334 178.457 176.117 0.010 0.000 1.136 58 I CA 0.802 62.113 61.300 0.018 0.000 1.425 58 I CB -0.327 37.683 38.000 0.016 0.000 1.079 58 I HN 0.154 nan 8.210 nan 0.000 0.425 59 A N 0.413 123.215 122.820 -0.029 0.000 1.969 59 A HA -0.097 4.224 4.320 0.001 0.000 0.218 59 A C 1.888 179.472 177.584 0.000 0.000 1.169 59 A CA 1.228 53.255 52.037 -0.016 0.000 0.635 59 A CB -0.373 18.608 19.000 -0.032 0.000 0.810 59 A HN 0.311 nan 8.150 nan 0.000 0.445 60 L N -0.019 121.182 121.223 -0.037 0.000 2.591 60 L HA 0.064 4.405 4.340 0.001 0.000 0.228 60 L C 2.205 179.213 176.870 0.229 0.000 1.133 60 L CA 0.810 55.672 54.840 0.036 0.000 0.880 60 L CB -0.933 41.024 42.059 -0.170 0.000 1.033 60 L HN 0.450 nan 8.230 nan 0.000 0.450 61 Q N 0.050 119.971 119.800 0.202 0.000 2.050 61 Q HA -0.165 4.176 4.340 0.001 0.000 0.202 61 Q C -0.318 175.780 176.000 0.163 0.000 0.980 61 Q CA 1.646 57.581 55.803 0.221 0.000 0.840 61 Q CB -0.931 27.902 28.738 0.158 0.000 0.898 61 Q HN 0.405 nan 8.270 nan 0.000 0.424 62 P HA -0.131 nan 4.420 nan 0.000 0.215 62 P C 0.936 178.346 177.300 0.182 0.000 1.157 62 P CA 1.794 64.968 63.100 0.123 0.000 0.863 62 P CB -0.106 31.638 31.700 0.073 0.000 0.787 63 A N -0.019 122.912 122.820 0.184 0.000 1.877 63 A HA -0.174 4.146 4.320 0.001 0.000 0.216 63 A C 2.164 179.903 177.584 0.259 0.000 1.186 63 A CA 1.306 53.490 52.037 0.246 0.000 0.620 63 A CB -1.731 17.389 19.000 0.200 0.000 0.822 63 A HN 0.118 nan 8.150 nan 0.000 0.443 64 L N -0.142 121.210 121.223 0.215 0.000 2.083 64 L HA -0.151 4.190 4.340 0.001 0.000 0.209 64 L C 2.274 179.200 176.870 0.093 0.000 1.083 64 L CA 2.667 57.596 54.840 0.147 0.000 0.752 64 L CB -0.826 41.316 42.059 0.139 0.000 0.899 64 L HN 0.600 nan 8.230 nan 0.000 0.433 65 K N -1.352 119.122 120.400 0.124 0.000 2.116 65 K HA -0.209 4.112 4.320 0.001 0.000 0.203 65 K C 2.136 178.814 176.600 0.130 0.000 1.052 65 K CA 1.071 57.410 56.287 0.088 0.000 0.952 65 K CB -0.266 32.289 32.500 0.092 0.000 0.729 65 K HN 0.155 nan 8.250 nan 0.000 0.446 66 F N 1.904 121.886 119.950 0.054 0.000 2.128 66 F HA -0.050 4.478 4.527 0.001 0.000 0.295 66 F C 1.297 177.094 175.800 -0.004 0.000 1.100 66 F CA 1.869 59.919 58.000 0.083 0.000 1.260 66 F CB -0.325 38.790 39.000 0.191 0.000 1.009 66 F HN 0.119 nan 8.300 nan 0.000 0.476 67 N N -0.350 118.382 118.700 0.054 0.000 2.300 67 N HA 0.008 4.749 4.740 0.001 0.000 0.179 67 N C 2.045 177.472 175.510 -0.138 0.000 1.016 67 N CA 0.934 53.987 53.050 0.005 0.000 0.876 67 N CB -0.634 38.010 38.487 0.262 0.000 0.979 67 N HN 0.392 nan 8.380 nan 0.000 0.432 68 G N 0.186 108.928 108.800 -0.096 0.000 2.394 68 G HA2 -0.125 3.835 3.960 0.001 0.000 0.215 68 G HA3 -0.125 3.835 3.960 0.001 0.000 0.215 68 G C 1.532 176.306 174.900 -0.210 0.000 1.165 68 G CA 0.767 45.782 45.100 -0.142 0.000 0.784 68 G HN 0.378 nan 8.290 nan 0.000 0.535 69 G N 0.668 109.320 108.800 -0.246 0.000 2.421 69 G HA2 0.122 4.083 3.960 0.001 0.000 0.217 69 G HA3 0.122 4.083 3.960 0.001 0.000 0.217 69 G C 1.730 176.338 174.900 -0.486 0.000 1.143 69 G CA 1.258 46.175 45.100 -0.306 0.000 0.784 69 G HN 0.551 nan 8.290 nan 0.000 0.541 70 G N -0.242 108.090 108.800 -0.781 0.000 2.422 70 G HA2 -0.255 3.706 3.960 0.001 0.000 0.218 70 G HA3 -0.255 3.706 3.960 0.001 0.000 0.218 70 G C 1.629 176.129 174.900 -0.666 0.000 1.146 70 G CA 1.254 45.565 45.100 -1.315 0.000 0.769 70 G HN 0.446 nan 8.290 nan 0.000 0.547 71 H N 1.162 119.949 119.070 -0.473 0.000 2.261 71 H HA 0.054 4.611 4.556 0.001 0.000 0.301 71 H C 2.678 177.901 175.328 -0.174 0.000 1.067 71 H CA 1.461 57.425 56.048 -0.141 0.000 1.297 71 H CB -0.499 29.230 29.762 -0.056 0.000 1.377 71 H HN 0.311 nan 8.280 nan 0.000 0.492 72 I N 0.921 121.490 120.570 -0.001 0.000 2.151 72 I HA -0.354 3.816 4.170 0.001 0.000 0.243 72 I C 2.378 178.382 176.117 -0.188 0.000 1.080 72 I CA 1.483 62.728 61.300 -0.092 0.000 1.339 72 I CB -0.389 37.494 38.000 -0.196 0.000 1.039 72 I HN 0.269 nan 8.210 nan 0.000 0.409 73 N N 0.251 118.706 118.700 -0.409 0.000 2.043 73 N HA -0.212 4.528 4.740 0.001 0.000 0.193 73 N C 1.866 177.001 175.510 -0.625 0.000 1.037 73 N CA 1.744 54.358 53.050 -0.726 0.000 0.851 73 N CB -0.703 36.975 38.487 -1.348 0.000 1.027 73 N HN 0.512 nan 8.380 nan 0.000 0.422 74 H N -0.179 118.629 119.070 -0.435 0.000 2.389 74 H HA 0.126 4.682 4.556 0.001 0.000 0.299 74 H C 2.154 177.078 175.328 -0.672 0.000 1.081 74 H CA 1.310 57.018 56.048 -0.567 0.000 1.345 74 H CB 0.095 29.367 29.762 -0.816 0.000 1.393 74 H HN 0.111 nan 8.280 nan 0.000 0.520 75 S N 0.078 115.721 115.700 -0.094 0.000 2.370 75 S HA -0.133 4.338 4.470 0.001 0.000 0.226 75 S C 2.090 176.774 174.600 0.141 0.000 1.033 75 S CA 1.185 59.520 58.200 0.226 0.000 1.011 75 S CB -0.127 63.299 63.200 0.376 0.000 0.852 75 S HN 0.317 nan 8.310 nan 0.000 0.457 76 I N 0.126 120.743 120.570 0.077 0.000 2.439 76 I HA -0.102 4.069 4.170 0.001 0.000 0.251 76 I C 2.073 178.291 176.117 0.169 0.000 1.139 76 I CA 0.719 62.105 61.300 0.143 0.000 1.438 76 I CB -0.307 37.807 38.000 0.189 0.000 1.085 76 I HN 0.200 nan 8.210 nan 0.000 0.427 77 F N 1.496 121.366 119.950 -0.134 0.000 2.069 77 F HA -0.225 4.302 4.527 0.001 0.000 0.298 77 F C 2.093 177.898 175.800 0.009 0.000 1.113 77 F CA 1.333 59.252 58.000 -0.136 0.000 1.214 77 F CB -0.890 37.962 39.000 -0.248 0.000 0.978 77 F HN 0.057 nan 8.300 nan 0.000 0.474 78 W N 0.311 121.681 121.300 0.118 0.000 2.338 78 W HA -0.262 4.398 4.660 0.001 0.000 0.304 78 W C 2.650 179.212 176.519 0.070 0.000 1.212 78 W CA 1.422 58.780 57.345 0.021 0.000 1.264 78 W CB -1.376 28.114 29.460 0.051 0.000 1.142 78 W HN 0.111 nan 8.180 nan 0.000 0.512 79 T N -2.103 112.635 114.554 0.306 0.000 3.035 79 T HA -0.092 4.259 4.350 0.001 0.000 0.268 79 T C 1.359 176.137 174.700 0.130 0.000 1.109 79 T CA 1.225 63.451 62.100 0.210 0.000 1.119 79 T CB -0.466 68.508 68.868 0.176 0.000 0.900 79 T HN 0.015 nan 8.240 nan 0.000 0.503 80 N N 0.864 119.614 118.700 0.084 0.000 2.354 80 N HA 0.225 4.966 4.740 0.001 0.000 0.179 80 N C 0.486 175.933 175.510 -0.105 0.000 1.021 80 N CA 0.338 53.379 53.050 -0.015 0.000 0.887 80 N CB -0.184 38.310 38.487 0.012 0.000 0.974 80 N HN 0.480 nan 8.380 nan 0.000 0.437 81 L N -0.636 120.543 121.223 -0.073 0.000 2.416 81 L HA 0.487 4.828 4.340 0.001 0.000 0.262 81 L C 0.371 177.171 176.870 -0.116 0.000 1.093 81 L CA -0.474 54.279 54.840 -0.145 0.000 0.801 81 L CB 1.515 43.463 42.059 -0.185 0.000 1.191 81 L HN -0.148 nan 8.230 nan 0.000 0.459 82 S N -0.264 115.275 115.700 -0.268 0.000 2.578 82 S HA 0.335 4.806 4.470 0.001 0.000 0.285 82 S C -2.399 172.041 174.600 -0.267 0.000 1.126 82 S CA -0.806 57.235 58.200 -0.265 0.000 0.878 82 S CB 1.756 64.916 63.200 -0.066 0.000 1.091 82 S HN 0.387 nan 8.310 nan 0.000 0.450 83 P HA -0.003 nan 4.420 nan 0.000 0.222 83 P C -0.062 177.208 177.300 -0.050 0.000 1.147 83 P CA 0.952 63.970 63.100 -0.136 0.000 0.790 83 P CB -0.446 31.201 31.700 -0.088 0.000 0.780 84 N N 0.212 118.892 118.700 -0.033 0.000 2.920 84 N HA 0.325 5.066 4.740 0.001 0.000 0.310 84 N C 0.582 176.102 175.510 0.017 0.000 1.384 84 N CA -0.218 52.837 53.050 0.009 0.000 1.083 84 N CB 0.303 38.806 38.487 0.027 0.000 1.389 84 N HN 0.073 nan 8.380 nan 0.000 0.521 85 G N -0.980 107.814 108.800 -0.010 0.000 2.667 85 G HA2 0.808 4.768 3.960 0.001 0.000 0.310 85 G HA3 0.808 4.768 3.960 0.001 0.000 0.310 85 G C 0.123 175.066 174.900 0.071 0.000 1.259 85 G CA -0.363 44.741 45.100 0.007 0.000 1.019 85 G HN 0.402 nan 8.290 nan 0.000 0.496 86 G N -2.159 106.751 108.800 0.184 0.000 2.592 86 G HA2 0.572 4.533 3.960 0.001 0.000 0.684 86 G HA3 0.572 4.533 3.960 0.001 0.000 0.684 86 G C 0.604 175.736 174.900 0.386 0.000 1.291 86 G CA 0.516 45.797 45.100 0.302 0.000 0.891 86 G HN 2.850 nan 8.290 nan 0.000 0.544 87 G N -0.888 108.084 108.800 0.286 0.000 2.584 87 G HA2 0.222 4.183 3.960 0.001 0.000 0.229 87 G HA3 0.222 4.183 3.960 0.001 0.000 0.229 87 G C -0.205 174.584 174.900 -0.184 0.000 1.320 87 G CA 0.666 45.806 45.100 0.066 0.000 0.891 87 G HN 1.425 nan 8.290 nan 0.000 0.573 88 E N 1.464 121.339 120.200 -0.543 0.000 2.202 88 E HA 0.531 4.882 4.350 0.001 0.000 0.272 88 E C -2.029 173.964 176.600 -1.012 0.000 0.951 88 E CA -1.533 54.162 56.400 -1.175 0.000 0.813 88 E CB 2.188 31.254 29.700 -1.057 0.000 1.151 88 E HN 0.443 nan 8.360 nan 0.000 0.398 89 P HA 0.192 nan 4.420 nan 0.000 0.277 89 P C -0.785 176.259 177.300 -0.427 0.000 1.271 89 P CA -0.300 62.359 63.100 -0.735 0.000 0.795 89 P CB 1.412 32.691 31.700 -0.701 0.000 1.101 90 K N -0.996 119.274 120.400 -0.216 0.000 2.208 90 K HA 0.569 4.890 4.320 0.001 0.000 0.240 90 K C 0.613 177.159 176.600 -0.090 0.000 1.088 90 K CA -0.459 55.738 56.287 -0.151 0.000 0.902 90 K CB 0.095 32.537 32.500 -0.096 0.000 1.355 90 K HN 0.699 nan 8.250 nan 0.000 0.526 91 G N 1.481 110.248 108.800 -0.055 0.000 2.574 91 G HA2 -0.406 3.555 3.960 0.001 0.000 0.295 91 G HA3 -0.406 3.555 3.960 0.001 0.000 0.295 91 G C 0.849 175.743 174.900 -0.011 0.000 1.300 91 G CA 1.079 46.168 45.100 -0.019 0.000 0.944 91 G HN 0.875 nan 8.290 nan 0.000 0.551 92 E N -0.346 119.876 120.200 0.036 0.000 2.130 92 E HA -0.136 4.214 4.350 0.001 0.000 0.196 92 E C 2.546 179.165 176.600 0.032 0.000 0.998 92 E CA 1.420 57.867 56.400 0.078 0.000 0.806 92 E CB -0.150 29.646 29.700 0.160 0.000 0.738 92 E HN 0.461 nan 8.360 nan 0.000 0.459 93 L N 0.670 121.874 121.223 -0.031 0.000 2.042 93 L HA -0.137 4.203 4.340 0.001 0.000 0.210 93 L C 2.515 179.253 176.870 -0.219 0.000 1.076 93 L CA 1.192 55.881 54.840 -0.251 0.000 0.749 93 L CB -0.288 41.680 42.059 -0.152 0.000 0.893 93 L HN 0.371 nan 8.230 nan 0.000 0.432 94 L N -0.332 120.794 121.223 -0.161 0.000 2.156 94 L HA -0.159 4.182 4.340 0.001 0.000 0.208 94 L C 2.523 179.345 176.870 -0.080 0.000 1.095 94 L CA 1.447 56.192 54.840 -0.159 0.000 0.770 94 L CB -0.613 41.322 42.059 -0.206 0.000 0.914 94 L HN 0.337 nan 8.230 nan 0.000 0.439 95 E N 0.171 120.339 120.200 -0.053 0.000 2.072 95 E HA -0.139 4.212 4.350 0.001 0.000 0.191 95 E C 2.166 178.769 176.600 0.005 0.000 0.985 95 E CA 1.225 57.619 56.400 -0.011 0.000 0.801 95 E CB -0.125 29.581 29.700 0.009 0.000 0.750 95 E HN 0.511 nan 8.360 nan 0.000 0.452 96 A N 1.410 124.223 122.820 -0.012 0.000 1.902 96 A HA -0.138 4.183 4.320 0.001 0.000 0.217 96 A C 2.328 179.924 177.584 0.020 0.000 1.181 96 A CA 1.052 53.097 52.037 0.014 0.000 0.623 96 A CB -0.672 18.298 19.000 -0.051 0.000 0.818 96 A HN 0.163 nan 8.150 nan 0.000 0.443 97 I N -0.667 119.906 120.570 0.005 0.000 2.361 97 I HA -0.256 3.915 4.170 0.001 0.000 0.251 97 I C 2.469 178.717 176.117 0.218 0.000 1.133 97 I CA 1.360 62.749 61.300 0.149 0.000 1.413 97 I CB -0.185 37.766 38.000 -0.081 0.000 1.073 97 I HN 0.318 nan 8.210 nan 0.000 0.424 98 K N 0.296 120.756 120.400 0.100 0.000 2.062 98 K HA -0.150 4.171 4.320 0.001 0.000 0.205 98 K C 2.239 178.869 176.600 0.051 0.000 1.051 98 K CA 0.861 57.202 56.287 0.090 0.000 0.941 98 K CB -0.188 32.341 32.500 0.048 0.000 0.719 98 K HN 0.236 nan 8.250 nan 0.000 0.440 99 R N 1.036 121.548 120.500 0.019 0.000 2.115 99 R HA -0.135 4.206 4.340 0.001 0.000 0.230 99 R C 0.740 176.989 176.300 -0.084 0.000 1.111 99 R CA 1.736 57.827 56.100 -0.015 0.000 0.976 99 R CB 0.135 30.438 30.300 0.005 0.000 0.870 99 R HN 0.105 nan 8.270 nan 0.000 0.445 100 D N -1.053 119.255 120.400 -0.153 0.000 2.338 100 D HA 0.006 4.647 4.640 0.001 0.000 0.208 100 D C 0.566 176.498 176.300 -0.614 0.000 0.997 100 D CA 0.774 54.509 54.000 -0.443 0.000 0.880 100 D CB 0.259 40.688 40.800 -0.618 0.000 0.980 100 D HN 0.244 nan 8.370 nan 0.000 0.509 101 F N -0.696 119.288 119.950 0.057 0.000 2.729 101 F HA 0.370 4.898 4.527 0.001 0.000 0.315 101 F C 1.847 177.677 175.800 0.051 0.000 1.102 101 F CA 0.060 58.106 58.000 0.077 0.000 1.204 101 F CB 1.063 40.159 39.000 0.161 0.000 1.052 101 F HN 0.024 nan 8.300 nan 0.000 0.551 102 G N 0.716 109.601 108.800 0.143 0.000 3.329 102 G HA2 -0.294 3.667 3.960 0.001 0.000 0.220 102 G HA3 -0.294 3.667 3.960 0.001 0.000 0.220 102 G C 0.427 175.391 174.900 0.106 0.000 1.358 102 G CA 0.335 45.493 45.100 0.097 0.000 0.856 102 G HN 0.750 nan 8.290 nan 0.000 0.551 103 S N -1.313 114.475 115.700 0.147 0.000 2.705 103 S HA 0.690 5.161 4.470 0.001 0.000 0.280 103 S C 0.332 175.048 174.600 0.192 0.000 1.174 103 S CA 0.355 58.637 58.200 0.137 0.000 0.823 103 S CB 1.364 64.618 63.200 0.090 0.000 1.162 103 S HN 1.205 nan 8.310 nan 0.000 0.487 104 F N 1.331 121.297 119.950 0.027 0.000 2.259 104 F HA 0.131 4.659 4.527 0.001 0.000 0.298 104 F C 1.371 177.197 175.800 0.045 0.000 1.088 104 F CA 1.655 59.674 58.000 0.031 0.000 1.358 104 F CB -0.516 38.441 39.000 -0.072 0.000 1.040 104 F HN 0.705 nan 8.300 nan 0.000 0.505 105 D N -0.287 120.094 120.400 -0.032 0.000 2.234 105 D HA -0.097 4.544 4.640 0.001 0.000 0.205 105 D C 2.024 178.192 176.300 -0.220 0.000 0.962 105 D CA 0.906 54.787 54.000 -0.199 0.000 0.855 105 D CB 0.005 40.759 40.800 -0.078 0.000 0.951 105 D HN 0.244 nan 8.370 nan 0.000 0.500 106 K N -0.193 120.153 120.400 -0.090 0.000 2.103 106 K HA -0.076 4.245 4.320 0.001 0.000 0.204 106 K C 1.796 178.317 176.600 -0.131 0.000 1.052 106 K CA 0.571 56.824 56.287 -0.058 0.000 0.945 106 K CB -0.127 32.408 32.500 0.058 0.000 0.722 106 K HN 0.168 nan 8.250 nan 0.000 0.443 107 F N 2.355 122.130 119.950 -0.292 0.000 2.134 107 F HA -0.158 4.370 4.527 0.001 0.000 0.299 107 F C 2.077 177.563 175.800 -0.523 0.000 1.097 107 F CA 1.468 59.130 58.000 -0.562 0.000 1.264 107 F CB -0.061 38.588 39.000 -0.586 0.000 1.001 107 F HN -0.196 nan 8.300 nan 0.000 0.479 108 K N 0.412 120.229 120.400 -0.972 0.000 2.026 108 K HA -0.253 4.068 4.320 0.001 0.000 0.208 108 K C 2.238 178.395 176.600 -0.738 0.000 1.048 108 K CA 1.870 57.437 56.287 -1.199 0.000 0.929 108 K CB -0.362 31.352 32.500 -1.310 0.000 0.713 108 K HN 0.449 nan 8.250 nan 0.000 0.439 109 E N 0.465 120.362 120.200 -0.505 0.000 2.085 109 E HA -0.200 4.151 4.350 0.001 0.000 0.194 109 E C 1.779 178.238 176.600 -0.234 0.000 0.994 109 E CA 1.515 57.735 56.400 -0.301 0.000 0.801 109 E CB 0.218 29.791 29.700 -0.211 0.000 0.743 109 E HN 0.230 nan 8.360 nan 0.000 0.453 110 K N 0.175 120.409 120.400 -0.275 0.000 2.062 110 K HA -0.059 4.262 4.320 0.001 0.000 0.205 110 K C 2.243 178.725 176.600 -0.197 0.000 1.051 110 K CA 0.707 56.879 56.287 -0.192 0.000 0.941 110 K CB -0.121 32.290 32.500 -0.149 0.000 0.719 110 K HN 0.197 nan 8.250 nan 0.000 0.440 111 L N 1.189 122.206 121.223 -0.345 0.000 2.201 111 L HA -0.152 4.189 4.340 0.001 0.000 0.212 111 L C 1.834 178.652 176.870 -0.087 0.000 1.105 111 L CA 1.247 55.956 54.840 -0.219 0.000 0.775 111 L CB -0.309 41.554 42.059 -0.327 0.000 0.913 111 L HN 0.281 nan 8.230 nan 0.000 0.440 112 T N -0.371 114.154 114.554 -0.049 0.000 2.812 112 T HA -0.079 4.272 4.350 0.001 0.000 0.264 112 T C 1.907 176.581 174.700 -0.043 0.000 1.042 112 T CA 1.131 63.238 62.100 0.011 0.000 1.140 112 T CB -0.108 68.775 68.868 0.024 0.000 0.870 112 T HN 0.483 nan 8.240 nan 0.000 0.445 113 A N 1.470 124.253 122.820 -0.061 0.000 1.902 113 A HA 0.162 4.482 4.320 0.001 0.000 0.217 113 A C 2.589 180.156 177.584 -0.029 0.000 1.181 113 A CA 1.804 53.815 52.037 -0.045 0.000 0.623 113 A CB -1.018 17.956 19.000 -0.044 0.000 0.818 113 A HN 0.496 nan 8.150 nan 0.000 0.443 114 A N -0.762 122.043 122.820 -0.024 0.000 1.969 114 A HA 0.018 4.339 4.320 0.001 0.000 0.218 114 A C 2.351 179.931 177.584 -0.005 0.000 1.169 114 A CA 1.878 53.916 52.037 0.002 0.000 0.635 114 A CB -0.542 18.474 19.000 0.027 0.000 0.810 114 A HN 0.452 nan 8.150 nan 0.000 0.445 115 S N -0.899 114.780 115.700 -0.035 0.000 2.425 115 S HA -0.018 4.453 4.470 0.001 0.000 0.225 115 S C 1.601 176.171 174.600 -0.051 0.000 1.024 115 S CA 0.944 59.110 58.200 -0.057 0.000 0.951 115 S CB -0.013 63.119 63.200 -0.114 0.000 0.796 115 S HN 0.269 nan 8.310 nan 0.000 0.498 116 V N 1.618 121.503 119.914 -0.048 0.000 3.306 116 V HA 0.064 4.185 4.120 0.001 0.000 0.264 116 V C 2.073 178.149 176.094 -0.030 0.000 1.149 116 V CA 1.399 63.671 62.300 -0.046 0.000 1.143 116 V CB -0.292 31.500 31.823 -0.051 0.000 0.767 116 V HN 0.578 nan 8.190 nan 0.000 0.476 117 G N -0.800 107.988 108.800 -0.021 0.000 2.838 117 G HA2 0.042 4.003 3.960 0.001 0.000 0.210 117 G HA3 0.042 4.003 3.960 0.001 0.000 0.210 117 G C 0.601 175.495 174.900 -0.010 0.000 1.153 117 G CA 0.042 45.135 45.100 -0.012 0.000 0.778 117 G HN 0.319 nan 8.290 nan 0.000 0.539 118 V N 1.752 121.659 119.914 -0.013 0.000 2.493 118 V HA 0.026 4.147 4.120 0.001 0.000 0.292 118 V C 0.088 176.162 176.094 -0.035 0.000 1.016 118 V CA 0.364 62.654 62.300 -0.017 0.000 1.097 118 V CB 0.602 32.413 31.823 -0.019 0.000 0.947 118 V HN 0.396 nan 8.190 nan 0.000 0.479 119 Q N 4.268 124.046 119.800 -0.036 0.000 2.349 119 Q HA 0.555 4.896 4.340 0.001 0.000 0.254 119 Q C 0.842 176.793 176.000 -0.082 0.000 0.980 119 Q CA 0.470 56.245 55.803 -0.047 0.000 0.924 119 Q CB 1.403 30.121 28.738 -0.033 0.000 1.209 119 Q HN 1.097 nan 8.270 nan 0.000 0.445 120 G N 2.128 110.863 108.800 -0.108 0.000 2.527 120 G HA2 -0.225 3.736 3.960 0.001 0.000 0.227 120 G HA3 -0.225 3.736 3.960 0.001 0.000 0.227 120 G C -0.590 174.142 174.900 -0.279 0.000 1.291 120 G CA -0.653 44.341 45.100 -0.177 0.000 0.904 120 G HN 0.526 nan 8.290 nan 0.000 0.577 121 S N 0.634 116.054 115.700 -0.468 0.000 2.537 121 S HA 0.733 5.204 4.470 0.001 0.000 0.275 121 S C 0.718 175.023 174.600 -0.491 0.000 1.272 121 S CA 0.712 58.405 58.200 -0.845 0.000 1.050 121 S CB 1.126 63.248 63.200 -1.797 0.000 0.961 121 S HN 2.081 nan 8.310 nan 0.000 0.496 122 G N 0.985 109.589 108.800 -0.328 0.000 2.427 122 G HA2 0.557 4.518 3.960 0.001 0.000 0.306 122 G HA3 0.557 4.518 3.960 0.001 0.000 0.306 122 G C -2.580 172.392 174.900 0.120 0.000 1.280 122 G CA -0.825 44.317 45.100 0.070 0.000 0.837 122 G HN 0.554 nan 8.290 nan 0.000 0.482 123 W N -0.716 120.593 121.300 0.016 0.000 3.138 123 W HA 0.635 5.296 4.660 0.002 0.000 0.331 123 W C 0.252 176.662 176.519 -0.180 0.000 1.166 123 W CA -0.313 56.939 57.345 -0.154 0.000 1.212 123 W CB 2.427 31.773 29.460 -0.190 0.000 1.399 123 W HN 0.860 nan 8.180 nan 0.000 0.514 124 G N 1.091 109.816 108.800 -0.125 0.000 2.356 124 G HA2 0.623 4.584 3.960 0.001 0.000 0.322 124 G HA3 0.623 4.584 3.960 0.001 0.000 0.322 124 G C -1.961 172.798 174.900 -0.235 0.000 1.125 124 G CA -0.388 44.658 45.100 -0.091 0.000 0.885 124 G HN 0.463 nan 8.290 nan 0.000 0.467 125 W N 0.656 122.018 121.300 0.103 0.000 3.033 125 W HA 0.555 5.216 4.660 0.001 0.000 0.336 125 W C -0.867 175.744 176.519 0.152 0.000 1.173 125 W CA -0.907 56.508 57.345 0.116 0.000 1.185 125 W CB 2.515 32.029 29.460 0.089 0.000 1.425 125 W HN 0.471 nan 8.180 nan 0.000 0.536 126 L N 2.612 124.154 121.223 0.532 0.000 2.325 126 L HA 0.954 5.295 4.340 0.001 0.000 0.281 126 L C -0.263 176.872 176.870 0.442 0.000 1.004 126 L CA -0.080 55.046 54.840 0.476 0.000 0.823 126 L CB 1.033 43.395 42.059 0.505 0.000 1.236 126 L HN 0.446 nan 8.230 nan 0.000 0.415 127 G N 3.079 112.106 108.800 0.378 0.000 2.605 127 G HA2 0.517 4.478 3.960 0.001 0.000 0.296 127 G HA3 0.517 4.478 3.960 0.001 0.000 0.296 127 G C -1.992 173.117 174.900 0.348 0.000 1.304 127 G CA -0.550 44.725 45.100 0.293 0.000 0.941 127 G HN 0.437 nan 8.290 nan 0.000 0.475 128 F N 1.624 121.660 119.950 0.143 0.000 2.427 128 F HA 0.518 5.045 4.527 0.001 0.000 0.346 128 F C -0.125 175.697 175.800 0.038 0.000 1.120 128 F CA -1.594 56.491 58.000 0.142 0.000 1.033 128 F CB 1.805 40.924 39.000 0.198 0.000 1.126 128 F HN 0.336 nan 8.300 nan 0.000 0.462 129 N N 5.714 124.064 118.700 -0.584 0.000 2.414 129 N HA 0.100 4.841 4.740 0.001 0.000 0.256 129 N C 0.778 175.791 175.510 -0.828 0.000 1.029 129 N CA 0.090 52.809 53.050 -0.552 0.000 0.948 129 N CB 1.257 39.418 38.487 -0.544 0.000 1.102 129 N HN 0.864 nan 8.380 nan 0.000 0.496 130 K N 2.633 122.768 120.400 -0.443 0.000 2.097 130 K HA -0.136 4.185 4.320 0.001 0.000 0.205 130 K C 1.070 177.533 176.600 -0.228 0.000 1.050 130 K CA 1.318 57.449 56.287 -0.262 0.000 0.938 130 K CB 0.250 32.716 32.500 -0.056 0.000 0.718 130 K HN 0.503 nan 8.250 nan 0.000 0.442 131 E N 0.012 120.080 120.200 -0.219 0.000 2.033 131 E HA -0.040 4.310 4.350 0.001 0.000 0.189 131 E C 1.754 178.247 176.600 -0.178 0.000 0.979 131 E CA 1.015 57.320 56.400 -0.158 0.000 0.802 131 E CB 0.241 29.869 29.700 -0.121 0.000 0.763 131 E HN 0.080 nan 8.360 nan 0.000 0.449 132 R N -0.432 119.904 120.500 -0.273 0.000 2.276 132 R HA 0.124 4.464 4.340 0.001 0.000 0.203 132 R C 0.593 176.751 176.300 -0.238 0.000 1.017 132 R CA 0.783 56.737 56.100 -0.243 0.000 1.010 132 R CB -0.303 29.802 30.300 -0.324 0.000 0.900 132 R HN 0.298 nan 8.270 nan 0.000 0.469 133 G N 3.061 111.633 108.800 -0.380 0.000 2.351 133 G HA2 -0.261 3.699 3.960 0.001 0.000 0.297 133 G HA3 -0.261 3.699 3.960 0.001 0.000 0.297 133 G C -0.162 174.663 174.900 -0.124 0.000 1.054 133 G CA 0.978 45.916 45.100 -0.271 0.000 1.123 133 G HN 0.726 nan 8.290 nan 0.000 0.512 134 H N -2.722 116.136 119.070 -0.354 0.000 2.935 134 H HA 0.485 5.042 4.556 0.001 0.000 0.297 134 H C -0.826 174.485 175.328 -0.029 0.000 1.423 134 H CA -1.315 54.699 56.048 -0.056 0.000 1.161 134 H CB 0.729 30.459 29.762 -0.054 0.000 1.841 134 H HN 0.201 nan 8.280 nan 0.000 0.506 135 L N 1.472 122.917 121.223 0.371 0.000 2.371 135 L HA 0.368 4.709 4.340 0.001 0.000 0.272 135 L C 0.138 177.224 176.870 0.361 0.000 1.124 135 L CA -0.220 54.851 54.840 0.385 0.000 0.816 135 L CB 1.141 43.462 42.059 0.436 0.000 1.129 135 L HN 0.496 nan 8.230 nan 0.000 0.448 136 Q N 2.249 122.290 119.800 0.400 0.000 2.456 136 Q HA 0.620 4.960 4.340 0.001 0.000 0.283 136 Q C -1.302 174.970 176.000 0.454 0.000 1.084 136 Q CA -0.812 55.225 55.803 0.389 0.000 0.801 136 Q CB 3.407 32.278 28.738 0.222 0.000 1.434 136 Q HN 0.494 nan 8.270 nan 0.000 0.419 137 I N 1.075 121.891 120.570 0.411 0.000 2.474 137 I HA 0.754 4.925 4.170 0.001 0.000 0.294 137 I C -0.761 175.504 176.117 0.246 0.000 1.005 137 I CA -0.494 61.004 61.300 0.329 0.000 1.113 137 I CB 1.773 39.929 38.000 0.261 0.000 1.289 137 I HN 0.652 nan 8.210 nan 0.000 0.436 138 A N 4.693 127.666 122.820 0.255 0.000 2.556 138 A HA 0.947 5.268 4.320 0.001 0.000 0.294 138 A C -1.471 176.274 177.584 0.268 0.000 1.091 138 A CA -0.609 51.557 52.037 0.216 0.000 0.704 138 A CB 1.870 20.971 19.000 0.168 0.000 1.300 138 A HN 0.747 nan 8.150 nan 0.000 0.406 139 A N -0.032 122.916 122.820 0.214 0.000 2.356 139 A HA 0.664 4.985 4.320 0.001 0.000 0.310 139 A C -0.665 177.057 177.584 0.230 0.000 1.075 139 A CA -0.392 51.783 52.037 0.231 0.000 0.746 139 A CB 0.699 19.780 19.000 0.136 0.000 1.221 139 A HN 1.277 nan 8.150 nan 0.000 0.443 140 C N 3.580 123.069 119.300 0.315 0.000 2.455 140 C HA 0.763 5.224 4.460 0.001 0.000 0.320 140 C C -2.380 172.759 174.990 0.249 0.000 1.226 140 C CA -1.066 58.100 59.018 0.247 0.000 1.569 140 C CB 1.692 29.576 27.740 0.240 0.000 2.200 140 C HN 0.750 nan 8.230 nan 0.000 0.491 141 P HA 0.195 nan 4.420 nan 0.000 0.279 141 P C 0.000 177.437 177.300 0.227 0.000 1.239 141 P CA 0.543 63.728 63.100 0.142 0.000 0.789 141 P CB 0.688 32.436 31.700 0.081 0.000 0.933 142 N N 1.990 120.810 118.700 0.200 0.000 1.276 142 N HA -0.244 4.497 4.740 0.001 0.000 0.137 142 N C 0.745 176.732 175.510 0.795 0.000 0.642 142 N CA 1.292 54.601 53.050 0.432 0.000 0.986 142 N CB -1.375 37.370 38.487 0.430 0.000 1.277 142 N HN 0.586 nan 8.380 nan 0.000 0.495 143 Q N 1.565 121.746 119.800 0.633 0.000 2.172 143 Q HA 0.236 4.577 4.340 0.001 0.000 0.217 143 Q C -0.975 175.060 176.000 0.057 0.000 0.832 143 Q CA -0.015 55.946 55.803 0.264 0.000 1.010 143 Q CB -0.104 28.570 28.738 -0.108 0.000 1.133 143 Q HN 0.440 nan 8.270 nan 0.000 0.489 144 D N 3.802 124.278 120.400 0.126 0.000 2.412 144 D HA 0.053 4.694 4.640 0.001 0.000 0.257 144 D C -2.145 174.101 176.300 -0.090 0.000 1.217 144 D CA -0.975 53.041 54.000 0.027 0.000 0.897 144 D CB 0.770 41.606 40.800 0.060 0.000 1.132 144 D HN 0.083 nan 8.370 nan 0.000 0.493 145 P HA -0.025 nan 4.420 nan 0.000 0.271 145 P C 0.801 177.896 177.300 -0.342 0.000 1.216 145 P CA -0.565 62.353 63.100 -0.303 0.000 0.771 145 P CB 1.235 32.771 31.700 -0.272 0.000 0.864 146 L N 3.838 124.707 121.223 -0.591 0.000 1.971 146 L HA -0.232 4.109 4.340 0.001 0.000 0.215 146 L C 2.722 179.365 176.870 -0.379 0.000 1.072 146 L CA 2.135 56.607 54.840 -0.614 0.000 0.758 146 L CB -1.113 40.246 42.059 -1.167 0.000 0.889 146 L HN 0.458 nan 8.230 nan 0.000 0.433 147 Q N -1.175 118.405 119.800 -0.366 0.000 2.046 147 Q HA -0.140 4.201 4.340 0.001 0.000 0.200 147 Q C 2.047 177.945 176.000 -0.169 0.000 0.975 147 Q CA 1.546 57.211 55.803 -0.230 0.000 0.836 147 Q CB -0.483 28.133 28.738 -0.204 0.000 0.896 147 Q HN 0.650 nan 8.270 nan 0.000 0.428 148 G N -0.301 108.395 108.800 -0.172 0.000 2.432 148 G HA2 -0.267 3.694 3.960 0.001 0.000 0.219 148 G HA3 -0.267 3.694 3.960 0.001 0.000 0.219 148 G C 1.411 176.249 174.900 -0.104 0.000 1.135 148 G CA 1.463 46.487 45.100 -0.127 0.000 0.767 148 G HN 0.565 nan 8.290 nan 0.000 0.550 149 T N -4.141 110.343 114.554 -0.116 0.000 3.044 149 T HA 0.204 4.555 4.350 0.001 0.000 0.250 149 T C 1.725 176.380 174.700 -0.075 0.000 1.081 149 T CA 1.391 63.442 62.100 -0.082 0.000 1.040 149 T CB 0.436 69.265 68.868 -0.066 0.000 0.962 149 T HN 0.102 nan 8.240 nan 0.000 0.506 150 T N -0.653 113.842 114.554 -0.099 0.000 3.028 150 T HA 0.494 4.845 4.350 0.001 0.000 0.262 150 T C 1.613 176.263 174.700 -0.083 0.000 0.916 150 T CA 0.194 62.246 62.100 -0.081 0.000 0.873 150 T CB 0.448 69.266 68.868 -0.083 0.000 1.232 150 T HN 0.584 nan 8.240 nan 0.000 0.529 151 G N 1.459 110.200 108.800 -0.099 0.000 2.225 151 G HA2 -0.208 3.753 3.960 0.001 0.000 0.254 151 G HA3 -0.208 3.753 3.960 0.001 0.000 0.254 151 G C -0.081 174.764 174.900 -0.091 0.000 0.988 151 G CA -0.157 44.890 45.100 -0.088 0.000 0.625 151 G HN 0.407 nan 8.290 nan 0.000 0.527 152 L N 1.131 122.293 121.223 -0.103 0.000 2.439 152 L HA 0.542 4.883 4.340 0.001 0.000 0.269 152 L C 0.979 177.799 176.870 -0.084 0.000 1.179 152 L CA -0.245 54.546 54.840 -0.082 0.000 0.828 152 L CB 0.933 42.950 42.059 -0.069 0.000 1.106 152 L HN 0.218 nan 8.230 nan 0.000 0.467 153 I N 5.923 126.499 120.570 0.010 0.000 2.312 153 I HA 0.221 4.392 4.170 0.001 0.000 0.291 153 I C -1.910 174.232 176.117 0.041 0.000 1.031 153 I CA -1.757 59.562 61.300 0.031 0.000 1.293 153 I CB 1.273 39.358 38.000 0.142 0.000 1.403 153 I HN 0.450 nan 8.210 nan 0.000 0.484 154 P HA 0.033 nan 4.420 nan 0.000 0.270 154 P C -0.083 177.322 177.300 0.175 0.000 1.242 154 P CA -0.122 62.937 63.100 -0.068 0.000 0.768 154 P CB 1.479 32.909 31.700 -0.449 0.000 0.820 155 L N 4.045 125.449 121.223 0.303 0.000 2.349 155 L HA 0.314 4.654 4.340 0.001 0.000 0.200 155 L C 0.835 177.885 176.870 0.300 0.000 1.064 155 L CA 1.037 56.049 54.840 0.285 0.000 0.821 155 L CB -0.686 41.548 42.059 0.291 0.000 1.027 155 L HN 0.324 nan 8.230 nan 0.000 0.476 156 L N -0.848 120.603 121.223 0.381 0.000 2.493 156 L HA 0.777 5.118 4.340 0.001 0.000 0.265 156 L C -0.654 176.323 176.870 0.178 0.000 0.954 156 L CA -0.186 54.798 54.840 0.240 0.000 0.844 156 L CB 1.654 43.814 42.059 0.169 0.000 1.302 156 L HN 0.035 nan 8.230 nan 0.000 0.405 157 G N 4.661 113.349 108.800 -0.187 0.000 2.519 157 G HA2 0.714 4.675 3.960 0.001 0.000 0.307 157 G HA3 0.714 4.675 3.960 0.001 0.000 0.307 157 G C -1.482 173.145 174.900 -0.456 0.000 1.266 157 G CA -0.548 44.020 45.100 -0.886 0.000 0.970 157 G HN 0.581 nan 8.290 nan 0.000 0.481 158 I N 1.612 121.859 120.570 -0.538 0.000 2.420 158 I HA 0.170 4.340 4.170 0.001 0.000 0.282 158 I C -0.924 174.713 176.117 -0.800 0.000 1.019 158 I CA -0.762 60.223 61.300 -0.524 0.000 1.130 158 I CB 1.961 39.705 38.000 -0.427 0.000 1.262 158 I HN 0.326 nan 8.210 nan 0.000 0.454 159 D N 6.442 125.963 120.400 -1.463 0.000 2.363 159 D HA 0.082 4.722 4.640 0.001 0.000 0.263 159 D C 0.653 176.537 176.300 -0.693 0.000 1.258 159 D CA 0.064 52.950 54.000 -1.858 0.000 0.907 159 D CB 1.290 40.863 40.800 -2.046 0.000 1.107 159 D HN 0.363 nan 8.370 nan 0.000 0.495 160 V N 1.804 121.410 119.914 -0.513 0.000 3.043 160 V HA 0.376 4.497 4.120 0.001 0.000 0.357 160 V C 0.245 176.291 176.094 -0.080 0.000 1.372 160 V CA -1.080 61.157 62.300 -0.106 0.000 1.214 160 V CB -1.148 30.648 31.823 -0.044 0.000 1.224 160 V HN 0.258 nan 8.190 nan 0.000 0.507 161 W N 1.305 122.278 121.300 -0.545 0.000 2.150 161 W HA 0.365 5.026 4.660 0.001 0.000 0.341 161 W C 1.524 177.610 176.519 -0.722 0.000 1.276 161 W CA -0.090 56.898 57.345 -0.594 0.000 1.238 161 W CB 0.570 29.457 29.460 -0.956 0.000 1.128 161 W HN 0.244 nan 8.180 nan 0.000 0.581 162 E N 0.259 120.230 120.200 -0.382 0.000 2.409 162 E HA -0.209 4.142 4.350 0.001 0.000 0.198 162 E C 1.591 177.829 176.600 -0.602 0.000 1.024 162 E CA 0.868 56.902 56.400 -0.610 0.000 0.861 162 E CB -0.151 29.320 29.700 -0.382 0.000 0.788 162 E HN 0.603 nan 8.360 nan 0.000 0.521 163 H N -1.674 117.191 119.070 -0.343 0.000 2.539 163 H HA 0.342 4.899 4.556 0.001 0.000 0.267 163 H C 1.471 176.463 175.328 -0.561 0.000 0.982 163 H CA 0.503 56.319 56.048 -0.388 0.000 1.146 163 H CB 0.296 29.783 29.762 -0.460 0.000 1.382 163 H HN 0.075 nan 8.280 nan 0.000 0.577 164 A N 0.789 123.229 122.820 -0.634 0.000 2.238 164 A HA 0.063 4.384 4.320 0.001 0.000 0.210 164 A C 0.892 178.224 177.584 -0.419 0.000 1.179 164 A CA 0.246 51.982 52.037 -0.502 0.000 0.827 164 A CB -0.323 18.423 19.000 -0.424 0.000 0.856 164 A HN 0.677 nan 8.150 nan 0.000 0.488 165 Y N -7.253 112.852 120.300 -0.325 0.000 2.922 165 Y HA 0.304 4.854 4.550 0.001 0.000 0.294 165 Y C 1.035 176.945 175.900 0.017 0.000 0.979 165 Y CA -0.935 57.041 58.100 -0.206 0.000 1.228 165 Y CB -0.681 37.401 38.460 -0.631 0.000 1.425 165 Y HN -0.016 nan 8.280 nan 0.000 0.588 166 Y N 1.728 121.830 120.300 -0.330 0.000 2.181 166 Y HA -0.116 4.435 4.550 0.001 0.000 0.288 166 Y C 2.027 177.926 175.900 -0.000 0.000 1.146 166 Y CA 2.346 60.388 58.100 -0.098 0.000 1.164 166 Y CB -0.156 38.177 38.460 -0.211 0.000 0.982 166 Y HN 0.241 nan 8.280 nan 0.000 0.515 167 L N -0.416 120.844 121.223 0.062 0.000 2.127 167 L HA -0.260 4.081 4.340 0.001 0.000 0.211 167 L C 2.445 179.274 176.870 -0.068 0.000 1.089 167 L CA 1.723 56.569 54.840 0.011 0.000 0.757 167 L CB -0.383 41.691 42.059 0.024 0.000 0.899 167 L HN 0.338 nan 8.230 nan 0.000 0.434 168 Q N -1.045 118.707 119.800 -0.080 0.000 2.240 168 Q HA -0.069 4.272 4.340 0.001 0.000 0.194 168 Q C 1.712 177.503 176.000 -0.349 0.000 0.982 168 Q CA 0.662 56.317 55.803 -0.245 0.000 0.842 168 Q CB 0.049 28.601 28.738 -0.310 0.000 0.941 168 Q HN 0.403 nan 8.270 nan 0.000 0.516 169 Y N 0.784 121.103 120.300 0.032 0.000 2.490 169 Y HA 0.130 4.681 4.550 0.001 0.000 0.281 169 Y C 0.475 176.323 175.900 -0.087 0.000 1.174 169 Y CA -0.062 58.043 58.100 0.008 0.000 1.295 169 Y CB 0.283 38.773 38.460 0.049 0.000 1.062 169 Y HN 0.098 nan 8.280 nan 0.000 0.522 170 K N 0.211 120.503 120.400 -0.179 0.000 1.987 170 K HA -0.337 3.984 4.320 0.001 0.000 0.206 170 K C 0.981 177.358 176.600 -0.371 0.000 1.587 170 K CA 1.616 57.464 56.287 -0.730 0.000 0.589 170 K CB -1.309 30.912 32.500 -0.464 0.000 0.682 170 K HN 0.459 nan 8.250 nan 0.000 0.876 171 N N 0.936 119.535 118.700 -0.169 0.000 2.609 171 N HA -0.072 4.668 4.740 0.001 0.000 0.190 171 N C -0.206 175.376 175.510 0.121 0.000 1.157 171 N CA 0.971 54.153 53.050 0.220 0.000 0.918 171 N CB -0.079 38.522 38.487 0.190 0.000 0.978 171 N HN 0.190 nan 8.380 nan 0.000 0.448 172 V N 1.780 121.720 119.914 0.044 0.000 2.267 172 V HA 0.192 4.312 4.120 0.001 0.000 0.254 172 V C 1.615 177.609 176.094 -0.166 0.000 1.144 172 V CA -0.470 61.822 62.300 -0.014 0.000 0.992 172 V CB 0.302 32.142 31.823 0.030 0.000 1.199 172 V HN 0.190 nan 8.190 nan 0.000 0.493 173 R N 4.630 124.965 120.500 -0.275 0.000 2.148 173 R HA -0.000 4.340 4.340 0.001 0.000 0.223 173 R C -0.722 175.398 176.300 -0.300 0.000 1.088 173 R CA 1.100 56.887 56.100 -0.523 0.000 0.985 173 R CB -0.405 29.667 30.300 -0.380 0.000 0.880 173 R HN 0.514 nan 8.270 nan 0.000 0.451 174 P HA -0.035 nan 4.420 nan 0.000 0.220 174 P C 0.135 177.344 177.300 -0.152 0.000 1.152 174 P CA 1.014 64.036 63.100 -0.130 0.000 0.812 174 P CB 0.153 31.808 31.700 -0.075 0.000 0.792 175 D N -1.603 118.699 120.400 -0.163 0.000 2.117 175 D HA -0.202 4.439 4.640 0.001 0.000 0.197 175 D C 1.777 177.759 176.300 -0.530 0.000 0.987 175 D CA 1.169 55.059 54.000 -0.182 0.000 0.829 175 D CB -1.024 39.802 40.800 0.044 0.000 0.961 175 D HN 0.200 nan 8.370 nan 0.000 0.460 176 Y N 0.981 120.706 120.300 -0.958 0.000 2.224 176 Y HA -0.135 4.415 4.550 0.001 0.000 0.289 176 Y C 1.915 177.519 175.900 -0.493 0.000 1.146 176 Y CA 1.033 58.502 58.100 -1.053 0.000 1.182 176 Y CB -0.300 37.695 38.460 -0.775 0.000 0.983 176 Y HN -0.087 nan 8.280 nan 0.000 0.524 177 L N 0.606 121.542 121.223 -0.478 0.000 2.093 177 L HA -0.149 4.191 4.340 0.001 0.000 0.208 177 L C 2.257 179.057 176.870 -0.117 0.000 1.085 177 L CA 1.768 56.363 54.840 -0.407 0.000 0.755 177 L CB -1.077 40.869 42.059 -0.188 0.000 0.904 177 L HN 0.236 nan 8.230 nan 0.000 0.435 178 K N 0.016 120.390 120.400 -0.044 0.000 2.097 178 K HA -0.043 4.278 4.320 0.001 0.000 0.205 178 K C 2.042 178.745 176.600 0.171 0.000 1.050 178 K CA 1.430 57.791 56.287 0.124 0.000 0.938 178 K CB -0.181 32.340 32.500 0.036 0.000 0.718 178 K HN 0.240 nan 8.250 nan 0.000 0.442 179 A N 0.247 123.060 122.820 -0.012 0.000 1.897 179 A HA -0.059 4.262 4.320 0.001 0.000 0.215 179 A C 2.099 179.637 177.584 -0.076 0.000 1.181 179 A CA 1.203 53.268 52.037 0.048 0.000 0.620 179 A CB -0.586 18.480 19.000 0.111 0.000 0.821 179 A HN 0.316 nan 8.150 nan 0.000 0.443 180 I N -0.948 119.420 120.570 -0.336 0.000 2.381 180 I HA -0.256 3.915 4.170 0.001 0.000 0.255 180 I C 1.816 177.673 176.117 -0.434 0.000 1.140 180 I CA 1.132 62.141 61.300 -0.486 0.000 1.404 180 I CB -0.370 37.132 38.000 -0.829 0.000 1.075 180 I HN 0.561 nan 8.210 nan 0.000 0.433 181 W N 0.298 121.519 121.300 -0.133 0.000 2.525 181 W HA -0.084 4.576 4.660 0.001 0.000 0.259 181 W C 2.021 178.532 176.519 -0.015 0.000 1.253 181 W CA 1.023 58.359 57.345 -0.016 0.000 1.262 181 W CB -1.105 28.391 29.460 0.059 0.000 1.122 181 W HN 0.222 nan 8.180 nan 0.000 0.607 182 N N -0.117 118.590 118.700 0.013 0.000 2.467 182 N HA -0.031 4.709 4.740 0.001 0.000 0.184 182 N C 1.004 176.345 175.510 -0.280 0.000 1.106 182 N CA 0.921 53.870 53.050 -0.169 0.000 0.892 182 N CB 0.077 38.278 38.487 -0.478 0.000 0.969 182 N HN 0.089 nan 8.380 nan 0.000 0.454 183 V N -2.094 117.670 119.914 -0.250 0.000 3.252 183 V HA 0.380 4.501 4.120 0.001 0.000 0.320 183 V C 0.156 176.121 176.094 -0.215 0.000 1.459 183 V CA -0.503 61.663 62.300 -0.224 0.000 1.095 183 V CB -0.431 31.262 31.823 -0.216 0.000 0.997 183 V HN 0.055 nan 8.190 nan 0.000 0.469 184 I N 3.085 123.520 120.570 -0.225 0.000 2.436 184 I HA 0.230 4.401 4.170 0.001 0.000 0.289 184 I C 0.514 176.370 176.117 -0.435 0.000 1.083 184 I CA 0.092 61.149 61.300 -0.405 0.000 1.372 184 I CB 0.619 38.249 38.000 -0.616 0.000 1.408 184 I HN 0.171 nan 8.210 nan 0.000 0.516 185 N N 6.868 125.378 118.700 -0.316 0.000 2.549 185 N HA -0.005 4.735 4.740 0.001 0.000 0.267 185 N C 0.375 175.794 175.510 -0.152 0.000 1.182 185 N CA 0.001 52.961 53.050 -0.150 0.000 1.019 185 N CB 0.131 38.589 38.487 -0.048 0.000 1.380 185 N HN 0.469 nan 8.380 nan 0.000 0.505 186 W N 1.405 122.746 121.300 0.069 0.000 2.699 186 W HA -0.003 4.658 4.660 0.001 0.000 0.249 186 W C 2.043 178.597 176.519 0.058 0.000 1.280 186 W CA -0.119 57.268 57.345 0.071 0.000 1.345 186 W CB 0.206 29.699 29.460 0.055 0.000 1.128 186 W HN 0.571 nan 8.180 nan 0.000 0.642 187 E N 1.271 121.605 120.200 0.222 0.000 2.051 187 E HA -0.289 4.061 4.350 0.001 0.000 0.192 187 E C 1.758 178.441 176.600 0.138 0.000 0.991 187 E CA 1.742 58.236 56.400 0.157 0.000 0.799 187 E CB -0.504 29.263 29.700 0.113 0.000 0.748 187 E HN 0.281 nan 8.360 nan 0.000 0.449 188 N N 0.183 118.952 118.700 0.114 0.000 2.142 188 N HA -0.128 4.612 4.740 0.001 0.000 0.186 188 N C 1.948 177.534 175.510 0.126 0.000 1.023 188 N CA 1.679 54.792 53.050 0.105 0.000 0.852 188 N CB -0.112 38.427 38.487 0.086 0.000 0.998 188 N HN 0.045 nan 8.380 nan 0.000 0.424 189 V N -0.068 119.930 119.914 0.139 0.000 2.490 189 V HA -0.206 3.915 4.120 0.001 0.000 0.250 189 V C 2.063 178.290 176.094 0.220 0.000 1.061 189 V CA 2.064 64.474 62.300 0.183 0.000 1.064 189 V CB -0.978 30.975 31.823 0.216 0.000 0.670 189 V HN 0.448 nan 8.190 nan 0.000 0.461 190 T N -0.831 113.856 114.554 0.223 0.000 2.812 190 T HA -0.174 4.176 4.350 0.001 0.000 0.264 190 T C 1.863 176.675 174.700 0.186 0.000 1.042 190 T CA 1.452 63.679 62.100 0.212 0.000 1.140 190 T CB -0.145 68.827 68.868 0.173 0.000 0.870 190 T HN 0.573 nan 8.240 nan 0.000 0.445 191 E N 1.075 121.359 120.200 0.139 0.000 2.097 191 E HA -0.174 4.176 4.350 0.001 0.000 0.196 191 E C 2.376 179.027 176.600 0.085 0.000 1.000 191 E CA 1.067 57.525 56.400 0.097 0.000 0.804 191 E CB 0.041 29.794 29.700 0.088 0.000 0.740 191 E HN 0.368 nan 8.360 nan 0.000 0.454 192 R N -0.960 119.607 120.500 0.113 0.000 2.148 192 R HA -0.126 4.215 4.340 0.001 0.000 0.223 192 R C 2.160 178.513 176.300 0.088 0.000 1.088 192 R CA 1.007 57.166 56.100 0.099 0.000 0.985 192 R CB -0.230 30.147 30.300 0.128 0.000 0.880 192 R HN 0.306 nan 8.270 nan 0.000 0.451 193 Y N 1.006 121.285 120.300 -0.035 0.000 2.263 193 Y HA -0.042 4.509 4.550 0.001 0.000 0.292 193 Y C 2.067 177.852 175.900 -0.192 0.000 1.130 193 Y CA 1.193 59.203 58.100 -0.150 0.000 1.179 193 Y CB -0.002 38.395 38.460 -0.104 0.000 0.998 193 Y HN -0.104 nan 8.280 nan 0.000 0.532 194 M N -0.737 118.778 119.600 -0.143 0.000 2.132 194 M HA -0.178 4.303 4.480 0.001 0.000 0.263 194 M C 2.442 178.625 176.300 -0.195 0.000 1.065 194 M CA 1.600 56.781 55.300 -0.198 0.000 1.122 194 M CB -0.492 32.073 32.600 -0.060 0.000 1.365 194 M HN 0.397 nan 8.290 nan 0.000 0.411 195 A N 0.112 122.861 122.820 -0.117 0.000 1.908 195 A HA -0.216 4.105 4.320 0.001 0.000 0.218 195 A C 2.191 179.712 177.584 -0.105 0.000 1.181 195 A CA 1.930 53.919 52.037 -0.081 0.000 0.627 195 A CB -1.174 17.807 19.000 -0.031 0.000 0.818 195 A HN 0.784 nan 8.150 nan 0.000 0.445 196 C N -1.021 118.180 119.300 -0.164 0.000 2.696 196 C HA 0.344 4.804 4.460 0.001 0.000 0.264 196 C C 2.136 176.975 174.990 -0.251 0.000 1.288 196 C CA 0.331 59.275 59.018 -0.124 0.000 1.717 196 C CB -1.267 26.480 27.740 0.011 0.000 1.893 196 C HN 0.709 nan 8.230 nan 0.000 0.577 197 K N 3.034 123.137 120.400 -0.495 0.000 2.439 197 K HA -0.024 4.296 4.320 0.001 0.000 0.197 197 K C 0.883 177.371 176.600 -0.188 0.000 1.041 197 K CA 0.421 56.397 56.287 -0.519 0.000 0.970 197 K CB -0.278 31.803 32.500 -0.698 0.000 0.773 197 K HN 0.771 nan 8.250 nan 0.000 0.479 198 K N 0.000 120.322 120.400 -0.130 0.000 2.780 198 K HA 0.000 4.321 4.320 0.001 0.000 0.191 198 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 198 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543