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 1thr_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.152 176.117 0.058 0.000 1.063 16 I CA 0.000 61.337 61.300 0.062 0.000 1.566 16 I CB 0.000 38.022 38.000 0.037 0.000 1.214 17 V N 5.490 125.443 119.914 0.065 0.000 2.398 17 V HA 0.482 4.538 4.120 -0.106 0.000 0.286 17 V C 0.645 176.774 176.094 0.058 0.000 1.026 17 V CA -0.322 62.012 62.300 0.057 0.000 0.868 17 V CB 1.345 33.203 31.823 0.057 0.000 0.982 17 V HN 0.864 nan 8.190 nan 0.000 0.443 18 E N 1.689 121.915 120.200 0.044 0.000 2.637 18 E HA -0.170 4.116 4.350 -0.106 0.000 0.265 18 E C 0.520 177.146 176.600 0.042 0.000 1.073 18 E CA 0.979 57.402 56.400 0.038 0.000 0.778 18 E CB -1.140 28.584 29.700 0.040 0.000 1.362 18 E HN 0.975 nan 8.360 nan 0.000 0.413 19 G N -0.646 108.176 108.800 0.037 0.000 2.642 19 G HA2 0.653 4.550 3.960 -0.106 0.000 0.291 19 G HA3 0.653 4.550 3.960 -0.106 0.000 0.291 19 G C -0.197 174.711 174.900 0.015 0.000 1.345 19 G CA 0.016 45.134 45.100 0.030 0.000 1.043 19 G HN 0.076 nan 8.290 nan 0.000 0.528 20 S N -1.142 114.560 115.700 0.003 0.000 2.671 20 S HA 0.460 4.866 4.470 -0.106 0.000 0.299 20 S C -1.356 173.232 174.600 -0.020 0.000 1.116 20 S CA -0.596 57.604 58.200 -0.001 0.000 0.912 20 S CB 1.815 65.017 63.200 0.004 0.000 1.130 20 S HN 0.496 nan 8.310 nan 0.000 0.501 21 D N 2.083 122.477 120.400 -0.009 0.000 2.383 21 D HA 0.466 5.042 4.640 -0.106 0.000 0.252 21 D C 0.264 176.558 176.300 -0.010 0.000 1.166 21 D CA 0.197 54.188 54.000 -0.016 0.000 0.879 21 D CB 0.840 41.653 40.800 0.022 0.000 1.164 21 D HN 0.628 nan 8.370 nan 0.000 0.462 22 A N 3.288 126.083 122.820 -0.042 0.000 2.386 22 A HA 0.131 4.387 4.320 -0.106 0.000 0.246 22 A C 0.597 178.249 177.584 0.114 0.000 1.089 22 A CA -0.198 51.832 52.037 -0.013 0.000 0.790 22 A CB 0.304 19.255 19.000 -0.082 0.000 1.042 22 A HN 0.572 nan 8.150 nan 0.000 0.497 23 E N 0.175 120.401 120.200 0.043 0.000 2.349 23 E HA 0.274 4.561 4.350 -0.106 0.000 0.265 23 E C -0.317 176.268 176.600 -0.025 0.000 1.064 23 E CA -0.582 55.821 56.400 0.006 0.000 0.886 23 E CB 0.677 30.357 29.700 -0.034 0.000 1.036 23 E HN 0.453 nan 8.360 nan 0.000 0.413 24 I N 1.643 122.134 120.570 -0.131 0.000 2.648 24 I HA 0.009 4.115 4.170 -0.106 0.000 0.284 24 I C 1.417 177.496 176.117 -0.063 0.000 1.153 24 I CA 0.765 61.962 61.300 -0.172 0.000 1.426 24 I CB -0.132 37.754 38.000 -0.191 0.000 1.381 24 I HN 0.920 nan 8.210 nan 0.000 0.571 25 G N 5.265 114.052 108.800 -0.022 0.000 2.179 25 G HA2 -0.330 3.566 3.960 -0.106 0.000 0.257 25 G HA3 -0.330 3.566 3.960 -0.106 0.000 0.257 25 G C 0.947 175.698 174.900 -0.248 0.000 1.010 25 G CA 0.664 45.705 45.100 -0.099 0.000 0.736 25 G HN 0.654 nan 8.290 nan 0.000 0.513 26 M N -0.315 119.136 119.600 -0.249 0.000 2.200 26 M HA 0.149 4.565 4.480 -0.106 0.000 0.265 26 M C 1.556 177.505 176.300 -0.584 0.000 1.066 26 M CA 1.875 56.977 55.300 -0.330 0.000 1.127 26 M CB 0.265 32.735 32.600 -0.217 0.000 1.379 26 M HN 0.371 nan 8.290 nan 0.000 0.420 27 S N 0.130 115.440 115.700 -0.649 0.000 2.128 27 S HA 0.323 4.730 4.470 -0.106 0.000 0.157 27 S C -2.165 171.782 174.600 -1.088 0.000 1.650 27 S CA -1.400 56.188 58.200 -1.021 0.000 1.269 27 S CB 0.465 63.344 63.200 -0.536 0.000 1.227 27 S HN 0.115 nan 8.310 nan 0.000 0.405 28 P HA 0.066 nan 4.420 nan 0.000 0.234 28 P C 0.610 177.677 177.300 -0.388 0.000 1.167 28 P CA 0.440 63.168 63.100 -0.620 0.000 0.763 28 P CB -0.307 31.126 31.700 -0.446 0.000 0.835 29 W N -1.170 120.113 121.300 -0.028 0.000 3.197 29 W HA 0.385 4.986 4.660 -0.097 0.000 0.274 29 W C 0.581 177.124 176.519 0.039 0.000 1.297 29 W CA -0.530 56.811 57.345 -0.006 0.000 1.662 29 W CB -1.463 27.985 29.460 -0.020 0.000 1.106 29 W HN -0.170 nan 8.180 nan 0.000 0.663 30 Q N 2.338 122.119 119.800 -0.032 0.000 2.300 30 Q HA 0.281 4.557 4.340 -0.106 0.000 0.280 30 Q C -0.665 175.467 176.000 0.220 0.000 1.033 30 Q CA 0.353 56.212 55.803 0.093 0.000 0.903 30 Q CB 0.827 29.493 28.738 -0.121 0.000 1.195 30 Q HN 0.122 nan 8.270 nan 0.000 0.386 31 V N 5.446 125.536 119.914 0.292 0.000 2.769 31 V HA 0.469 4.526 4.120 -0.106 0.000 0.312 31 V C -0.286 176.043 176.094 0.392 0.000 1.061 31 V CA -0.975 61.510 62.300 0.307 0.000 0.931 31 V CB 1.797 33.761 31.823 0.235 0.000 1.010 31 V HN 0.984 nan 8.190 nan 0.000 0.433 32 M N 4.575 124.344 119.600 0.281 0.000 2.300 32 M HA 0.606 5.022 4.480 -0.106 0.000 0.348 32 M C -1.776 174.628 176.300 0.173 0.000 1.151 32 M CA -0.609 54.804 55.300 0.190 0.000 1.046 32 M CB 1.405 33.897 32.600 -0.181 0.000 1.647 32 M HN 0.539 nan 8.290 nan 0.000 0.451 33 L N 5.814 127.149 121.223 0.187 0.000 2.272 33 L HA 0.540 4.816 4.340 -0.106 0.000 0.289 33 L C -2.037 174.942 176.870 0.181 0.000 1.032 33 L CA -0.086 54.849 54.840 0.158 0.000 0.810 33 L CB 0.809 42.938 42.059 0.117 0.000 1.205 33 L HN 0.814 nan 8.230 nan 0.000 0.422 34 F N 5.068 125.016 119.950 -0.004 0.000 2.477 34 F HA 0.526 5.000 4.527 -0.088 0.000 0.335 34 F C 0.515 176.302 175.800 -0.021 0.000 1.130 34 F CA -0.619 57.366 58.000 -0.025 0.000 0.948 34 F CB 1.268 40.241 39.000 -0.046 0.000 1.154 34 F HN 0.598 nan 8.300 nan 0.000 0.439 35 R N 1.812 121.930 120.500 -0.638 0.000 2.745 35 R HA 0.365 4.642 4.340 -0.106 0.000 0.251 35 R C -0.304 175.703 176.300 -0.489 0.000 1.257 35 R CA -0.348 55.486 56.100 -0.442 0.000 1.102 35 R CB 0.766 30.840 30.300 -0.376 0.000 1.151 35 R HN 0.626 nan 8.270 nan 0.000 0.571 36 S N 1.103 116.745 115.700 -0.098 0.000 2.499 36 S HA 0.272 4.679 4.470 -0.106 0.000 0.275 36 S C -2.021 172.526 174.600 -0.087 0.000 1.257 36 S CA -1.550 56.600 58.200 -0.083 0.000 1.050 36 S CB 0.576 63.749 63.200 -0.046 0.000 0.937 36 S HN 0.364 nan 8.310 nan 0.000 0.490 37 P HA 0.129 nan 4.420 nan 0.000 0.271 37 P C -0.721 176.476 177.300 -0.171 0.000 1.233 37 P CA -0.296 62.747 63.100 -0.095 0.000 0.789 37 P CB 0.300 31.953 31.700 -0.078 0.000 0.951 38 Q N 1.289 120.996 119.800 -0.155 0.000 2.304 38 Q HA 0.233 4.509 4.340 -0.106 0.000 0.260 38 Q C 0.112 175.881 176.000 -0.385 0.000 0.965 38 Q CA 0.288 55.908 55.803 -0.306 0.000 0.898 38 Q CB 0.730 29.508 28.738 0.067 0.000 1.196 38 Q HN 0.558 nan 8.270 nan 0.000 0.402 39 E N 0.983 120.721 120.200 -0.770 0.000 2.388 39 E HA 0.265 4.551 4.350 -0.106 0.000 0.282 39 E C -1.529 174.821 176.600 -0.416 0.000 1.026 39 E CA -0.918 55.246 56.400 -0.394 0.000 0.820 39 E CB 0.607 30.177 29.700 -0.218 0.000 1.226 39 E HN 0.301 nan 8.360 nan 0.000 0.432 40 L N 2.865 124.025 121.223 -0.104 0.000 2.418 40 L HA 0.140 4.416 4.340 -0.106 0.000 0.274 40 L C -0.215 176.651 176.870 -0.006 0.000 1.135 40 L CA -0.143 54.711 54.840 0.022 0.000 0.870 40 L CB 0.566 42.677 42.059 0.086 0.000 1.154 40 L HN 0.787 nan 8.230 nan 0.000 0.462 41 L N 4.799 126.021 121.223 -0.002 0.000 2.071 41 L HA 0.193 4.470 4.340 -0.106 0.000 0.201 41 L C 0.581 177.491 176.870 0.066 0.000 1.076 41 L CA 1.010 55.856 54.840 0.010 0.000 0.755 41 L CB -0.246 41.802 42.059 -0.017 0.000 0.915 41 L HN 0.771 nan 8.230 nan 0.000 0.445 42 c N -3.426 115.233 118.600 0.100 0.000 3.266 42 c HA 0.651 5.157 4.570 -0.106 0.000 0.369 42 c C 0.374 174.581 174.090 0.195 0.000 1.580 42 c CA -0.922 55.487 56.329 0.134 0.000 1.165 42 c CB 0.773 43.326 42.510 0.071 0.000 1.835 42 c HN 0.437 nan 8.230 nan 0.000 0.433 43 G N -0.120 108.809 108.800 0.214 0.000 2.502 43 G HA2 0.832 4.728 3.960 -0.106 0.000 0.305 43 G HA3 0.832 4.728 3.960 -0.106 0.000 0.305 43 G C -0.653 174.367 174.900 0.200 0.000 1.190 43 G CA 0.512 45.765 45.100 0.255 0.000 0.933 43 G HN 1.663 nan 8.290 nan 0.000 0.503 44 A N -0.782 122.170 122.820 0.221 0.000 2.511 44 A HA 0.852 5.108 4.320 -0.106 0.000 0.293 44 A C -0.413 177.310 177.584 0.232 0.000 1.098 44 A CA 0.178 52.337 52.037 0.203 0.000 0.643 44 A CB 1.004 20.116 19.000 0.186 0.000 1.302 44 A HN 2.189 nan 8.150 nan 0.000 0.446 45 S N -0.754 115.084 115.700 0.229 0.000 2.564 45 S HA 0.698 5.104 4.470 -0.106 0.000 0.274 45 S C -1.386 173.358 174.600 0.241 0.000 1.124 45 S CA -0.540 57.816 58.200 0.259 0.000 0.869 45 S CB 1.418 64.778 63.200 0.267 0.000 1.105 45 S HN 1.892 nan 8.310 nan 0.000 0.472 46 L N 3.316 124.696 121.223 0.262 0.000 2.257 46 L HA 0.572 4.848 4.340 -0.106 0.000 0.290 46 L C 0.645 177.620 176.870 0.175 0.000 1.044 46 L CA -0.457 54.516 54.840 0.221 0.000 0.810 46 L CB 0.709 42.889 42.059 0.201 0.000 1.193 46 L HN 0.872 nan 8.230 nan 0.000 0.425 47 I N 1.226 121.904 120.570 0.180 0.000 3.941 47 I HA 0.382 4.489 4.170 -0.106 0.000 0.321 47 I C 0.351 176.556 176.117 0.147 0.000 1.284 47 I CA 0.346 61.724 61.300 0.129 0.000 1.226 47 I CB 0.174 38.243 38.000 0.115 0.000 1.045 47 I HN 0.622 nan 8.210 nan 0.000 0.420 48 S N 0.592 116.429 115.700 0.229 0.000 2.655 48 S HA 0.161 4.567 4.470 -0.106 0.000 0.266 48 S C -0.114 174.721 174.600 0.392 0.000 1.149 48 S CA -0.001 58.378 58.200 0.298 0.000 0.818 48 S CB 0.877 64.265 63.200 0.313 0.000 1.130 48 S HN 0.300 nan 8.310 nan 0.000 0.476 49 D N -0.301 120.378 120.400 0.465 0.000 2.378 49 D HA 0.059 4.635 4.640 -0.106 0.000 0.227 49 D C 1.067 177.451 176.300 0.140 0.000 1.012 49 D CA 0.588 54.784 54.000 0.327 0.000 0.905 49 D CB -0.069 40.681 40.800 -0.084 0.000 0.895 49 D HN 0.410 nan 8.370 nan 0.000 0.532 50 R N -1.449 119.123 120.500 0.121 0.000 2.541 50 R HA 0.253 4.529 4.340 -0.106 0.000 0.332 50 R C -1.405 174.767 176.300 -0.213 0.000 0.951 50 R CA -0.327 55.721 56.100 -0.086 0.000 1.136 50 R CB 0.099 30.302 30.300 -0.162 0.000 1.449 50 R HN 0.049 nan 8.270 nan 0.000 0.531 51 W N -0.185 121.180 121.300 0.109 0.000 2.739 51 W HA 0.636 5.233 4.660 -0.106 0.000 0.331 51 W C -0.896 175.692 176.519 0.115 0.000 1.049 51 W CA -0.857 56.548 57.345 0.099 0.000 1.234 51 W CB 2.068 31.570 29.460 0.070 0.000 1.404 51 W HN -0.382 nan 8.180 nan 0.000 0.477 52 V N 4.285 124.431 119.914 0.387 0.000 2.735 52 V HA 0.518 4.574 4.120 -0.106 0.000 0.310 52 V C -1.158 175.114 176.094 0.297 0.000 1.061 52 V CA -1.089 61.383 62.300 0.286 0.000 0.913 52 V CB 1.911 33.865 31.823 0.217 0.000 1.005 52 V HN 0.345 nan 8.190 nan 0.000 0.428 53 L N 3.730 125.102 121.223 0.247 0.000 2.341 53 L HA 0.889 5.165 4.340 -0.106 0.000 0.278 53 L C -0.204 176.786 176.870 0.198 0.000 1.005 53 L CA 0.739 55.717 54.840 0.230 0.000 0.818 53 L CB 1.889 44.072 42.059 0.206 0.000 1.259 53 L HN 0.859 nan 8.230 nan 0.000 0.418 54 T N 2.836 117.497 114.554 0.179 0.000 2.681 54 T HA 0.815 5.101 4.350 -0.106 0.000 0.296 54 T C -1.317 173.426 174.700 0.071 0.000 1.157 54 T CA -0.053 62.120 62.100 0.120 0.000 1.025 54 T CB 1.283 70.211 68.868 0.099 0.000 1.441 54 T HN 0.833 nan 8.240 nan 0.000 0.504 55 A N 0.848 123.656 122.820 -0.020 0.000 2.366 55 A HA 0.677 4.934 4.320 -0.106 0.000 0.272 55 A C 1.518 178.970 177.584 -0.221 0.000 1.135 55 A CA 0.293 52.270 52.037 -0.100 0.000 0.804 55 A CB 0.100 18.998 19.000 -0.170 0.000 1.064 55 A HN 1.183 nan 8.150 nan 0.000 0.499 56 A N 1.884 124.534 122.820 -0.282 0.000 1.940 56 A HA -0.202 4.055 4.320 -0.106 0.000 0.219 56 A C 1.804 179.159 177.584 -0.381 0.000 1.176 56 A CA 1.848 53.593 52.037 -0.486 0.000 0.631 56 A CB -1.053 17.278 19.000 -1.114 0.000 0.814 56 A HN 1.131 nan 8.150 nan 0.000 0.446 57 H N -1.620 117.349 119.070 -0.168 0.000 2.557 57 H HA -0.092 4.400 4.556 -0.106 0.000 0.287 57 H C 1.661 177.016 175.328 0.045 0.000 1.043 57 H CA 1.342 57.433 56.048 0.071 0.000 1.226 57 H CB -0.758 29.106 29.762 0.169 0.000 1.361 57 H HN 0.448 nan 8.280 nan 0.000 0.592 58 c N 0.979 119.351 118.600 -0.380 0.000 2.485 58 c HA 0.236 4.742 4.570 -0.106 0.000 0.277 58 c C 1.544 175.592 174.090 -0.070 0.000 1.376 58 c CA -0.299 55.911 56.329 -0.198 0.000 1.759 58 c CB -0.508 41.882 42.510 -0.200 0.000 1.970 58 c HN 0.337 nan 8.230 nan 0.000 0.509 59 L N 0.615 121.798 121.223 -0.067 0.000 2.400 59 L HA 0.441 4.717 4.340 -0.106 0.000 0.264 59 L C 0.681 177.536 176.870 -0.025 0.000 1.061 59 L CA -0.107 54.711 54.840 -0.036 0.000 0.799 59 L CB 0.824 42.864 42.059 -0.031 0.000 1.240 59 L HN 0.144 nan 8.230 nan 0.000 0.461 60 T N -3.560 110.971 114.554 -0.039 0.000 2.936 60 T HA 0.290 4.577 4.350 -0.106 0.000 0.282 60 T C 0.735 175.411 174.700 -0.039 0.000 1.003 60 T CA -0.724 61.350 62.100 -0.043 0.000 1.005 60 T CB 1.680 70.522 68.868 -0.044 0.000 1.097 60 T HN 0.542 nan 8.240 nan 0.000 0.532 61 E N 1.096 121.268 120.200 -0.048 0.000 2.048 61 E HA -0.260 4.026 4.350 -0.106 0.000 0.202 61 E C 2.246 178.829 176.600 -0.029 0.000 1.021 61 E CA 2.259 58.633 56.400 -0.043 0.000 0.825 61 E CB -0.335 29.329 29.700 -0.058 0.000 0.756 61 E HN 0.801 nan 8.360 nan 0.000 0.454 62 N N 0.620 119.302 118.700 -0.031 0.000 2.205 62 N HA -0.199 4.477 4.740 -0.106 0.000 0.186 62 N C 0.593 176.090 175.510 -0.022 0.000 1.015 62 N CA 1.436 54.471 53.050 -0.025 0.000 0.862 62 N CB -0.294 38.177 38.487 -0.027 0.000 0.986 62 N HN 0.181 nan 8.380 nan 0.000 0.429 63 D N 0.665 121.049 120.400 -0.027 0.000 2.363 63 D HA 0.108 4.685 4.640 -0.106 0.000 0.220 63 D C 0.553 176.836 176.300 -0.028 0.000 0.994 63 D CA 0.389 54.370 54.000 -0.032 0.000 0.890 63 D CB 0.184 40.959 40.800 -0.041 0.000 0.906 63 D HN 0.396 nan 8.370 nan 0.000 0.530 64 L N -1.211 120.007 121.223 -0.009 0.000 2.359 64 L HA 0.583 4.860 4.340 -0.106 0.000 0.256 64 L C -0.918 175.981 176.870 0.049 0.000 1.026 64 L CA -1.186 53.662 54.840 0.014 0.000 0.828 64 L CB 1.415 43.482 42.059 0.013 0.000 1.406 64 L HN -0.368 nan 8.230 nan 0.000 0.413 65 L N 0.832 122.117 121.223 0.104 0.000 2.381 65 L HA 0.722 4.999 4.340 -0.106 0.000 0.268 65 L C -0.666 176.293 176.870 0.148 0.000 0.997 65 L CA -0.465 54.453 54.840 0.129 0.000 0.818 65 L CB 2.349 44.519 42.059 0.184 0.000 1.310 65 L HN 0.407 nan 8.230 nan 0.000 0.416 66 V N 4.061 124.035 119.914 0.100 0.000 2.435 66 V HA 0.566 4.623 4.120 -0.106 0.000 0.290 66 V C -0.267 175.867 176.094 0.067 0.000 1.030 66 V CA -0.647 61.712 62.300 0.099 0.000 0.881 66 V CB 1.680 33.558 31.823 0.092 0.000 0.983 66 V HN 0.635 nan 8.190 nan 0.000 0.445 67 R N 5.990 126.522 120.500 0.053 0.000 2.388 67 R HA 0.623 4.899 4.340 -0.106 0.000 0.314 67 R C -1.250 175.087 176.300 0.062 0.000 0.959 67 R CA -0.468 55.635 56.100 0.005 0.000 0.851 67 R CB 1.660 31.884 30.300 -0.127 0.000 1.168 67 R HN 0.576 nan 8.270 nan 0.000 0.472 68 I N 0.514 121.133 120.570 0.082 0.000 2.460 68 I HA 0.477 4.584 4.170 -0.106 0.000 0.298 68 I C 1.075 177.263 176.117 0.118 0.000 0.989 68 I CA -0.433 60.942 61.300 0.125 0.000 1.173 68 I CB 1.981 40.067 38.000 0.143 0.000 1.338 68 I HN 0.863 nan 8.210 nan 0.000 0.456 69 G N 3.338 112.225 108.800 0.145 0.000 2.131 69 G HA2 -0.197 3.700 3.960 -0.106 0.000 0.223 69 G HA3 -0.197 3.700 3.960 -0.106 0.000 0.223 69 G C 0.076 175.040 174.900 0.108 0.000 0.990 69 G CA -0.551 44.634 45.100 0.141 0.000 0.671 69 G HN 0.580 nan 8.290 nan 0.000 0.521 70 K N -1.013 119.490 120.400 0.171 0.000 2.154 70 K HA 0.570 4.827 4.320 -0.106 0.000 0.264 70 K C 0.715 177.565 176.600 0.416 0.000 1.008 70 K CA -0.166 56.244 56.287 0.204 0.000 0.937 70 K CB 1.222 33.747 32.500 0.042 0.000 1.002 70 K HN 0.349 nan 8.250 nan 0.000 0.469 71 H N -0.341 118.860 119.070 0.218 0.000 2.089 71 H HA 0.095 4.576 4.556 -0.125 0.000 0.206 71 H C 0.162 175.693 175.328 0.339 0.000 0.872 71 H CA 0.239 56.422 56.048 0.224 0.000 0.979 71 H CB 0.568 30.355 29.762 0.040 0.000 1.266 71 H HN 0.496 nan 8.280 nan 0.000 0.389 72 S N 0.455 116.252 115.700 0.163 0.000 2.580 72 S HA 0.145 4.551 4.470 -0.106 0.000 0.274 72 S C 1.406 175.969 174.600 -0.062 0.000 1.329 72 S CA -0.362 57.879 58.200 0.067 0.000 1.036 72 S CB 1.200 64.417 63.200 0.029 0.000 0.919 72 S HN 0.528 nan 8.310 nan 0.000 0.515 73 R N 2.205 122.640 120.500 -0.108 0.000 2.061 73 R HA -0.057 4.220 4.340 -0.106 0.000 0.230 73 R C 1.812 177.909 176.300 -0.339 0.000 1.140 73 R CA 2.148 57.992 56.100 -0.428 0.000 0.940 73 R CB -0.948 29.271 30.300 -0.135 0.000 0.839 73 R HN 0.710 nan 8.270 nan 0.000 0.429 74 T N 0.330 114.792 114.554 -0.153 0.000 3.054 74 T HA 0.139 4.425 4.350 -0.106 0.000 0.259 74 T C 0.183 174.843 174.700 -0.066 0.000 1.092 74 T CA 0.182 62.232 62.100 -0.083 0.000 1.121 74 T CB 0.132 68.985 68.868 -0.026 0.000 0.912 74 T HN 0.190 nan 8.240 nan 0.000 0.489 75 R N 0.368 120.827 120.500 -0.068 0.000 2.459 75 R HA 0.424 4.701 4.340 -0.106 0.000 0.281 75 R C -0.293 175.983 176.300 -0.040 0.000 1.050 75 R CA -0.638 55.440 56.100 -0.037 0.000 1.055 75 R CB 0.670 30.949 30.300 -0.034 0.000 1.045 75 R HN 0.204 nan 8.270 nan 0.000 0.495 76 Y N 0.986 121.215 120.300 -0.119 0.000 2.561 76 Y HA 0.215 4.739 4.550 -0.044 0.000 0.422 76 Y C 1.075 176.913 175.900 -0.104 0.000 1.402 76 Y CA -0.180 57.840 58.100 -0.133 0.000 1.876 76 Y CB 0.559 38.949 38.460 -0.117 0.000 1.768 76 Y HN 0.496 nan 8.280 nan 0.000 0.631 77 R N -1.049 118.986 120.500 -0.775 0.000 3.718 77 R HA 0.290 4.567 4.340 -0.106 0.000 0.136 77 R C 0.126 176.233 176.300 -0.321 0.000 0.698 77 R CA 0.461 56.197 56.100 -0.606 0.000 1.110 77 R CB 0.149 30.281 30.300 -0.280 0.000 1.594 77 R HN 0.764 nan 8.270 nan 0.000 0.490 78 N N 0.306 118.870 118.700 -0.225 0.000 2.351 78 N HA 0.224 4.900 4.740 -0.106 0.000 0.254 78 N C 0.318 175.762 175.510 -0.110 0.000 1.241 78 N CA -0.167 52.812 53.050 -0.118 0.000 0.883 78 N CB 1.004 39.452 38.487 -0.065 0.000 1.202 78 N HN 0.128 nan 8.380 nan 0.000 0.512 79 I N 0.289 120.746 120.570 -0.189 0.000 3.098 79 I HA 0.024 4.130 4.170 -0.106 0.000 0.241 79 I C 1.218 177.281 176.117 -0.090 0.000 1.081 79 I CA 0.514 61.680 61.300 -0.222 0.000 1.487 79 I CB -0.963 36.773 38.000 -0.441 0.000 1.366 79 I HN 0.198 nan 8.210 nan 0.000 0.463 80 E N 3.170 123.292 120.200 -0.131 0.000 2.404 80 E HA 0.139 4.426 4.350 -0.106 0.000 0.261 80 E C -0.896 175.712 176.600 0.014 0.000 1.074 80 E CA -0.194 56.177 56.400 -0.049 0.000 0.917 80 E CB 0.837 30.485 29.700 -0.087 0.000 0.965 80 E HN 0.004 nan 8.360 nan 0.000 0.433 81 K N 2.849 123.282 120.400 0.055 0.000 2.376 81 K HA 0.461 4.718 4.320 -0.106 0.000 0.257 81 K C -0.946 175.691 176.600 0.060 0.000 0.939 81 K CA -0.458 55.870 56.287 0.070 0.000 0.809 81 K CB 1.601 34.148 32.500 0.078 0.000 1.121 81 K HN 0.498 nan 8.250 nan 0.000 0.425 82 I N 1.939 122.542 120.570 0.054 0.000 2.354 82 I HA 0.447 4.553 4.170 -0.106 0.000 0.292 82 I C -0.356 175.776 176.117 0.026 0.000 0.989 82 I CA -0.625 60.690 61.300 0.025 0.000 1.188 82 I CB 1.843 39.838 38.000 -0.008 0.000 1.342 82 I HN 0.443 nan 8.210 nan 0.000 0.457 83 S N 6.152 121.871 115.700 0.030 0.000 2.599 83 S HA 0.657 5.063 4.470 -0.106 0.000 0.287 83 S C -0.457 174.157 174.600 0.023 0.000 1.105 83 S CA -1.050 57.164 58.200 0.023 0.000 0.899 83 S CB 2.223 65.438 63.200 0.025 0.000 1.100 83 S HN 0.443 nan 8.310 nan 0.000 0.482 84 M N 1.791 121.396 119.600 0.009 0.000 2.342 84 M HA 0.457 4.874 4.480 -0.106 0.000 0.332 84 M C -1.056 175.239 176.300 -0.009 0.000 1.166 84 M CA -0.393 54.908 55.300 0.001 0.000 1.086 84 M CB 0.316 32.911 32.600 -0.009 0.000 1.541 84 M HN 0.458 nan 8.290 nan 0.000 0.462 85 L N 0.904 122.120 121.223 -0.012 0.000 2.322 85 L HA 0.324 4.600 4.340 -0.106 0.000 0.279 85 L C 1.141 177.982 176.870 -0.048 0.000 1.036 85 L CA -0.243 54.581 54.840 -0.028 0.000 0.807 85 L CB 1.355 43.407 42.059 -0.013 0.000 1.226 85 L HN 0.790 nan 8.230 nan 0.000 0.433 86 E N 1.089 121.247 120.200 -0.070 0.000 2.190 86 E HA 0.019 4.305 4.350 -0.106 0.000 0.191 86 E C -0.182 176.364 176.600 -0.090 0.000 0.978 86 E CA 0.604 56.958 56.400 -0.076 0.000 0.839 86 E CB 0.627 30.269 29.700 -0.096 0.000 0.787 86 E HN 0.414 nan 8.360 nan 0.000 0.473 87 K N -0.115 120.222 120.400 -0.105 0.000 2.610 87 K HA 0.337 4.593 4.320 -0.106 0.000 0.267 87 K C -1.905 174.571 176.600 -0.206 0.000 0.943 87 K CA -0.257 55.906 56.287 -0.206 0.000 0.862 87 K CB 0.922 33.281 32.500 -0.234 0.000 1.376 87 K HN -0.020 nan 8.250 nan 0.000 0.412 88 I N 3.747 124.126 120.570 -0.318 0.000 2.498 88 I HA 0.468 4.574 4.170 -0.106 0.000 0.301 88 I C -0.842 175.016 176.117 -0.431 0.000 0.984 88 I CA -0.985 60.209 61.300 -0.176 0.000 1.204 88 I CB 1.182 39.140 38.000 -0.070 0.000 1.362 88 I HN 0.528 nan 8.210 nan 0.000 0.471 89 Y N 5.365 125.740 120.300 0.125 0.000 2.332 89 Y HA 0.506 4.992 4.550 -0.107 0.000 0.325 89 Y C -0.360 175.746 175.900 0.343 0.000 1.054 89 Y CA -0.540 57.671 58.100 0.184 0.000 1.119 89 Y CB 1.324 39.867 38.460 0.138 0.000 1.168 89 Y HN 0.270 nan 8.280 nan 0.000 0.439 90 I N 3.293 124.100 120.570 0.395 0.000 2.392 90 I HA 0.203 4.309 4.170 -0.106 0.000 0.295 90 I C 0.275 176.505 176.117 0.189 0.000 0.985 90 I CA -0.964 60.483 61.300 0.246 0.000 1.221 90 I CB 0.946 39.027 38.000 0.136 0.000 1.366 90 I HN 0.628 nan 8.210 nan 0.000 0.467 91 H N 8.284 127.147 119.070 -0.346 0.000 3.034 91 H HA 0.035 4.527 4.556 -0.106 0.000 0.324 91 H C -1.747 173.489 175.328 -0.153 0.000 1.015 91 H CA -1.137 54.460 56.048 -0.752 0.000 1.429 91 H CB 1.345 30.557 29.762 -0.918 0.000 1.429 91 H HN 0.345 nan 8.280 nan 0.000 0.585 92 P HA -0.092 nan 4.420 nan 0.000 0.218 92 P C 0.524 177.972 177.300 0.246 0.000 1.149 92 P CA 1.358 64.565 63.100 0.178 0.000 0.817 92 P CB 0.247 32.020 31.700 0.122 0.000 0.785 93 R N -1.523 119.202 120.500 0.375 0.000 2.515 93 R HA 0.126 4.402 4.340 -0.106 0.000 0.294 93 R C 0.149 176.453 176.300 0.007 0.000 1.021 93 R CA -0.646 55.529 56.100 0.125 0.000 1.081 93 R CB -0.543 29.804 30.300 0.079 0.000 1.263 93 R HN 0.167 nan 8.270 nan 0.000 0.557 94 Y N 2.145 122.422 120.300 -0.039 0.000 2.650 94 Y HA -0.019 4.468 4.550 -0.105 0.000 0.331 94 Y C -0.009 175.870 175.900 -0.035 0.000 1.165 94 Y CA -0.765 57.303 58.100 -0.054 0.000 1.473 94 Y CB 0.125 38.620 38.460 0.058 0.000 1.224 94 Y HN -0.083 nan 8.280 nan 0.000 0.533 95 N N 8.676 127.164 118.700 -0.354 0.000 2.918 95 N HA 0.026 4.703 4.740 -0.106 0.000 0.247 95 N C -0.327 174.791 175.510 -0.654 0.000 1.117 95 N CA -0.561 52.169 53.050 -0.534 0.000 1.005 95 N CB -0.212 38.086 38.487 -0.315 0.000 1.297 95 N HN 0.823 nan 8.380 nan 0.000 0.513 96 W N 3.491 124.294 121.300 -0.828 0.000 2.423 96 W HA 0.181 4.778 4.660 -0.105 0.000 0.447 96 W C 0.849 177.173 176.519 -0.325 0.000 0.711 96 W CA -0.574 56.404 57.345 -0.610 0.000 2.283 96 W CB -0.669 28.448 29.460 -0.572 0.000 0.914 96 W HN 0.499 nan 8.180 nan 0.000 0.641 97 E N 3.054 123.047 120.200 -0.346 0.000 2.086 97 E HA -0.326 3.960 4.350 -0.106 0.000 0.205 97 E C 1.048 177.462 176.600 -0.311 0.000 1.027 97 E CA 2.528 58.761 56.400 -0.278 0.000 0.830 97 E CB -0.060 29.486 29.700 -0.256 0.000 0.751 97 E HN 0.432 nan 8.360 nan 0.000 0.456 98 N N -0.799 117.714 118.700 -0.312 0.000 2.240 98 N HA 0.030 4.707 4.740 -0.106 0.000 0.240 98 N C -0.178 175.123 175.510 -0.347 0.000 1.277 98 N CA -0.129 52.678 53.050 -0.406 0.000 0.873 98 N CB 0.463 38.765 38.487 -0.308 0.000 1.222 98 N HN 0.113 nan 8.380 nan 0.000 0.507 99 L N 0.711 121.814 121.223 -0.200 0.000 3.717 99 L HA -0.215 4.062 4.340 -0.106 0.000 0.414 99 L C -0.486 176.478 176.870 0.157 0.000 1.228 99 L CA 0.343 55.222 54.840 0.066 0.000 0.918 99 L CB -2.431 39.663 42.059 0.057 0.000 1.865 99 L HN 0.439 nan 8.230 nan 0.000 0.922 100 D N 0.715 121.134 120.400 0.032 0.000 2.389 100 D HA 0.410 4.986 4.640 -0.106 0.000 0.247 100 D C 0.969 177.304 176.300 0.058 0.000 1.128 100 D CA 0.178 54.200 54.000 0.038 0.000 0.884 100 D CB 0.383 41.157 40.800 -0.043 0.000 1.194 100 D HN 0.246 nan 8.370 nan 0.000 0.441 101 R N 1.729 122.236 120.500 0.013 0.000 3.532 101 R HA -0.187 4.090 4.340 -0.106 0.000 0.284 101 R C -0.851 175.461 176.300 0.020 0.000 1.140 101 R CA 0.496 56.520 56.100 -0.126 0.000 0.768 101 R CB -1.708 28.331 30.300 -0.435 0.000 1.252 101 R HN 0.482 nan 8.270 nan 0.000 0.454 102 D N 1.397 121.873 120.400 0.127 0.000 2.498 102 D HA 0.313 4.890 4.640 -0.106 0.000 0.229 102 D C -0.201 176.089 176.300 -0.015 0.000 1.188 102 D CA 0.288 54.338 54.000 0.083 0.000 1.028 102 D CB 0.107 41.072 40.800 0.276 0.000 1.087 102 D HN 0.370 nan 8.370 nan 0.000 0.510 103 I N 1.032 121.528 120.570 -0.123 0.000 2.841 103 I HA 0.683 4.789 4.170 -0.106 0.000 0.298 103 I C -1.878 174.225 176.117 -0.023 0.000 1.304 103 I CA -0.557 60.735 61.300 -0.014 0.000 1.019 103 I CB 1.792 39.824 38.000 0.053 0.000 1.282 103 I HN 0.261 nan 8.210 nan 0.000 0.432 104 A N 6.814 129.734 122.820 0.167 0.000 2.594 104 A HA 0.799 5.055 4.320 -0.106 0.000 0.295 104 A C -2.146 175.680 177.584 0.405 0.000 1.071 104 A CA -0.554 51.667 52.037 0.307 0.000 0.685 104 A CB 1.646 20.733 19.000 0.145 0.000 1.285 104 A HN 0.630 nan 8.150 nan 0.000 0.405 105 L N 1.410 122.930 121.223 0.495 0.000 2.346 105 L HA 0.654 4.930 4.340 -0.106 0.000 0.276 105 L C -0.578 176.588 176.870 0.493 0.000 1.006 105 L CA -0.300 54.803 54.840 0.438 0.000 0.817 105 L CB 1.866 44.087 42.059 0.270 0.000 1.272 105 L HN 0.751 nan 8.230 nan 0.000 0.421 106 M N 3.518 123.389 119.600 0.452 0.000 2.134 106 M HA 0.354 4.770 4.480 -0.106 0.000 0.310 106 M C -0.819 175.615 176.300 0.223 0.000 0.966 106 M CA -0.784 54.699 55.300 0.306 0.000 0.922 106 M CB 2.090 34.802 32.600 0.187 0.000 1.537 106 M HN 0.206 nan 8.290 nan 0.000 0.424 107 K N 4.219 124.627 120.400 0.015 0.000 2.262 107 K HA 0.504 4.760 4.320 -0.106 0.000 0.282 107 K C -1.206 175.233 176.600 -0.268 0.000 1.066 107 K CA -0.095 55.887 56.287 -0.509 0.000 0.901 107 K CB 0.462 32.678 32.500 -0.473 0.000 1.089 107 K HN 0.710 nan 8.250 nan 0.000 0.476 108 L N 5.281 126.334 121.223 -0.283 0.000 2.397 108 L HA 0.172 4.449 4.340 -0.106 0.000 0.271 108 L C 1.555 178.336 176.870 -0.148 0.000 1.148 108 L CA -0.450 54.305 54.840 -0.141 0.000 0.825 108 L CB 0.816 42.824 42.059 -0.086 0.000 1.117 108 L HN 0.679 nan 8.230 nan 0.000 0.456 109 K N 1.789 122.136 120.400 -0.089 0.000 2.113 109 K HA -0.064 4.192 4.320 -0.106 0.000 0.208 109 K C 0.234 176.792 176.600 -0.069 0.000 1.047 109 K CA 1.529 57.772 56.287 -0.072 0.000 0.928 109 K CB 0.099 32.572 32.500 -0.044 0.000 0.716 109 K HN 0.512 nan 8.250 nan 0.000 0.446 110 K N 0.013 120.375 120.400 -0.063 0.000 2.502 110 K HA 0.290 4.546 4.320 -0.106 0.000 0.257 110 K C -2.747 173.820 176.600 -0.055 0.000 0.938 110 K CA -1.952 54.302 56.287 -0.054 0.000 0.819 110 K CB 2.493 34.972 32.500 -0.036 0.000 1.333 110 K HN -0.210 nan 8.250 nan 0.000 0.434 111 P HA 0.036 nan 4.420 nan 0.000 0.272 111 P C -0.805 176.463 177.300 -0.053 0.000 1.223 111 P CA -0.478 62.586 63.100 -0.060 0.000 0.784 111 P CB 0.752 32.404 31.700 -0.079 0.000 0.923 112 V N 1.459 121.352 119.914 -0.034 0.000 2.713 112 V HA 0.680 4.737 4.120 -0.106 0.000 0.307 112 V C -0.366 175.644 176.094 -0.139 0.000 1.052 112 V CA -0.858 61.440 62.300 -0.003 0.000 0.967 112 V CB 1.379 33.271 31.823 0.115 0.000 1.019 112 V HN 0.730 nan 8.190 nan 0.000 0.459 113 A N 5.380 128.152 122.820 -0.080 0.000 2.301 113 A HA 0.764 5.020 4.320 -0.106 0.000 0.312 113 A C -0.599 177.025 177.584 0.067 0.000 1.182 113 A CA -0.456 51.482 52.037 -0.166 0.000 0.826 113 A CB 0.276 19.226 19.000 -0.084 0.000 1.134 113 A HN 0.651 nan 8.150 nan 0.000 0.501 114 F N 1.443 121.415 119.950 0.036 0.000 2.444 114 F HA 0.558 5.019 4.527 -0.109 0.000 0.331 114 F C 1.322 177.156 175.800 0.057 0.000 1.167 114 F CA 0.019 58.051 58.000 0.054 0.000 1.262 114 F CB 0.789 39.816 39.000 0.044 0.000 1.196 114 F HN 0.779 nan 8.300 nan 0.000 0.583 115 S N -0.669 115.192 115.700 0.268 0.000 2.703 115 S HA 0.304 4.711 4.470 -0.106 0.000 0.273 115 S C -0.072 174.494 174.600 -0.057 0.000 1.178 115 S CA -0.740 57.514 58.200 0.090 0.000 0.838 115 S CB 0.995 64.272 63.200 0.128 0.000 1.178 115 S HN 0.335 nan 8.310 nan 0.000 0.494 116 D N 0.049 120.256 120.400 -0.322 0.000 2.263 116 D HA 0.051 4.627 4.640 -0.106 0.000 0.208 116 D C 0.673 176.573 176.300 -0.667 0.000 0.971 116 D CA 1.533 55.193 54.000 -0.568 0.000 0.867 116 D CB -0.292 39.993 40.800 -0.859 0.000 0.929 116 D HN 0.593 nan 8.370 nan 0.000 0.492 117 Y N -0.638 119.652 120.300 -0.016 0.000 2.467 117 Y HA 0.368 4.877 4.550 -0.068 0.000 0.250 117 Y C 0.599 176.483 175.900 -0.027 0.000 1.155 117 Y CA -0.278 57.795 58.100 -0.044 0.000 1.249 117 Y CB 0.660 39.106 38.460 -0.024 0.000 1.146 117 Y HN -0.181 nan 8.280 nan 0.000 0.524 118 I N 0.455 121.088 120.570 0.106 0.000 2.503 118 I HA 0.330 4.436 4.170 -0.106 0.000 0.282 118 I C -1.330 174.825 176.117 0.064 0.000 1.059 118 I CA -0.480 60.893 61.300 0.122 0.000 1.081 118 I CB 1.499 39.636 38.000 0.228 0.000 1.210 118 I HN 0.040 nan 8.210 nan 0.000 0.450 119 H N 6.774 125.726 119.070 -0.197 0.000 3.086 119 H HA 0.426 4.917 4.556 -0.108 0.000 0.353 119 H C -2.909 172.332 175.328 -0.146 0.000 1.134 119 H CA -1.108 54.718 56.048 -0.370 0.000 1.248 119 H CB 3.200 32.843 29.762 -0.199 0.000 1.878 119 H HN 0.214 nan 8.280 nan 0.000 0.527 120 P HA 0.077 nan 4.420 nan 0.000 0.275 120 P C -0.616 176.752 177.300 0.114 0.000 1.228 120 P CA -0.292 62.740 63.100 -0.114 0.000 0.786 120 P CB 1.323 32.859 31.700 -0.273 0.000 0.927 121 V N 2.879 122.787 119.914 -0.009 0.000 2.863 121 V HA 0.232 4.289 4.120 -0.106 0.000 0.307 121 V C -0.170 175.749 176.094 -0.293 0.000 1.061 121 V CA -0.379 61.627 62.300 -0.489 0.000 1.024 121 V CB 1.126 32.324 31.823 -1.040 0.000 1.049 121 V HN 0.669 nan 8.190 nan 0.000 0.471 122 C N 5.214 124.282 119.300 -0.387 0.000 2.466 122 C HA 0.492 4.888 4.460 -0.106 0.000 0.379 122 C C 0.218 175.160 174.990 -0.079 0.000 1.251 122 C CA -0.928 57.903 59.018 -0.312 0.000 2.263 122 C CB 0.099 27.394 27.740 -0.742 0.000 2.511 122 C HN 0.718 nan 8.230 nan 0.000 0.573 123 L N 4.354 125.617 121.223 0.066 0.000 2.350 123 L HA 0.348 4.624 4.340 -0.106 0.000 0.275 123 L C -1.900 175.190 176.870 0.366 0.000 1.099 123 L CA -1.247 53.708 54.840 0.191 0.000 0.808 123 L CB 0.863 43.007 42.059 0.142 0.000 1.149 123 L HN 0.421 nan 8.230 nan 0.000 0.442 124 P HA 0.113 nan 4.420 nan 0.000 0.274 124 P C -1.482 175.902 177.300 0.141 0.000 1.231 124 P CA -0.474 62.726 63.100 0.166 0.000 0.790 124 P CB 0.605 32.354 31.700 0.080 0.000 0.951 125 D N 1.174 121.520 120.400 -0.090 0.000 2.268 125 D HA 0.178 4.754 4.640 -0.106 0.000 0.249 125 D C 1.060 177.022 176.300 -0.563 0.000 1.008 125 D CA -0.857 53.063 54.000 -0.133 0.000 0.939 125 D CB 1.327 42.084 40.800 -0.070 0.000 1.170 125 D HN 0.252 nan 8.370 nan 0.000 0.468 126 R N -0.032 120.084 120.500 -0.640 0.000 2.103 126 R HA -0.221 4.055 4.340 -0.106 0.000 0.242 126 R C 1.232 177.195 176.300 -0.561 0.000 1.142 126 R CA 1.871 57.411 56.100 -0.933 0.000 0.960 126 R CB 0.059 30.171 30.300 -0.312 0.000 0.858 126 R HN 0.405 nan 8.270 nan 0.000 0.439 127 E N -0.182 119.809 120.200 -0.348 0.000 2.107 127 E HA -0.031 4.255 4.350 -0.106 0.000 0.191 127 E C 0.450 176.872 176.600 -0.296 0.000 0.982 127 E CA 0.911 57.159 56.400 -0.252 0.000 0.809 127 E CB -0.464 29.133 29.700 -0.171 0.000 0.756 127 E HN 0.128 nan 8.360 nan 0.000 0.459 128 T N 1.706 116.034 114.554 -0.376 0.000 2.817 128 T HA 0.270 4.556 4.350 -0.106 0.000 0.295 128 T C 0.993 175.460 174.700 -0.388 0.000 0.958 128 T CA 0.354 62.188 62.100 -0.442 0.000 1.157 128 T CB 0.145 68.563 68.868 -0.750 0.000 0.898 128 T HN 0.214 nan 8.240 nan 0.000 0.536 129 L N 1.819 122.950 121.223 -0.153 0.000 2.208 129 L HA -0.131 4.146 4.340 -0.106 0.000 0.478 129 L C 0.693 177.450 176.870 -0.188 0.000 0.724 129 L CA 0.277 55.083 54.840 -0.057 0.000 2.975 129 L CB -1.007 41.021 42.059 -0.053 0.000 0.837 129 L HN 0.518 nan 8.230 nan 0.000 0.703 130 L N 2.838 123.895 121.223 -0.277 0.000 2.400 130 L HA 0.124 4.400 4.340 -0.106 0.000 0.262 130 L C 0.226 176.850 176.870 -0.409 0.000 1.309 130 L CA 0.849 55.470 54.840 -0.365 0.000 1.186 130 L CB -0.036 41.792 42.059 -0.385 0.000 1.375 130 L HN 0.239 nan 8.230 nan 0.000 0.433 131 Q N 1.587 121.056 119.800 -0.551 0.000 2.356 131 Q HA 0.518 4.795 4.340 -0.106 0.000 0.270 131 Q C -0.219 175.538 176.000 -0.405 0.000 1.058 131 Q CA -0.785 54.638 55.803 -0.632 0.000 0.802 131 Q CB 2.640 30.680 28.738 -1.163 0.000 1.303 131 Q HN 0.588 nan 8.270 nan 0.000 0.444 132 A N 1.088 123.758 122.820 -0.249 0.000 2.567 132 A HA 0.387 4.644 4.320 -0.106 0.000 0.240 132 A C 1.230 178.791 177.584 -0.038 0.000 1.053 132 A CA 1.312 53.270 52.037 -0.131 0.000 0.755 132 A CB -0.590 18.343 19.000 -0.111 0.000 0.978 132 A HN 1.079 nan 8.150 nan 0.000 0.507 133 G N 0.838 109.648 108.800 0.017 0.000 2.317 133 G HA2 -0.226 3.671 3.960 -0.106 0.000 0.227 133 G HA3 -0.226 3.671 3.960 -0.106 0.000 0.227 133 G C 0.098 175.126 174.900 0.213 0.000 1.042 133 G CA 0.312 45.475 45.100 0.106 0.000 0.623 133 G HN 0.814 nan 8.290 nan 0.000 0.509 134 Y N 2.147 122.414 120.300 -0.056 0.000 2.377 134 Y HA 0.569 5.056 4.550 -0.106 0.000 0.330 134 Y C 1.085 176.970 175.900 -0.025 0.000 1.108 134 Y CA -0.664 57.407 58.100 -0.049 0.000 1.308 134 Y CB 0.672 39.090 38.460 -0.069 0.000 1.216 134 Y HN 0.144 nan 8.280 nan 0.000 0.518 135 K N 1.767 122.219 120.400 0.086 0.000 2.130 135 K HA 0.629 4.885 4.320 -0.106 0.000 0.268 135 K C 0.396 177.002 176.600 0.010 0.000 0.983 135 K CA -0.487 55.831 56.287 0.051 0.000 0.893 135 K CB 1.319 33.828 32.500 0.016 0.000 1.066 135 K HN 0.862 nan 8.250 nan 0.000 0.450 136 G N 1.192 109.954 108.800 -0.063 0.000 2.735 136 G HA2 0.529 4.425 3.960 -0.106 0.000 0.301 136 G HA3 0.529 4.425 3.960 -0.106 0.000 0.301 136 G C -1.289 173.263 174.900 -0.580 0.000 1.279 136 G CA -0.614 44.130 45.100 -0.593 0.000 1.019 136 G HN 0.506 nan 8.290 nan 0.000 0.497 137 R N -0.707 119.396 120.500 -0.661 0.000 2.561 137 R HA 0.602 4.879 4.340 -0.106 0.000 0.297 137 R C -1.425 174.729 176.300 -0.243 0.000 0.969 137 R CA -0.435 55.510 56.100 -0.260 0.000 0.879 137 R CB 2.060 32.348 30.300 -0.021 0.000 1.178 137 R HN 0.356 nan 8.270 nan 0.000 0.445 138 V N 2.269 122.146 119.914 -0.061 0.000 2.628 138 V HA 0.597 4.653 4.120 -0.106 0.000 0.306 138 V C -0.102 176.007 176.094 0.025 0.000 1.045 138 V CA -0.803 61.537 62.300 0.067 0.000 0.905 138 V CB 1.736 33.694 31.823 0.225 0.000 0.997 138 V HN 0.979 nan 8.190 nan 0.000 0.436 139 T N -0.031 114.531 114.554 0.013 0.000 2.906 139 T HA 0.969 5.255 4.350 -0.106 0.000 0.295 139 T C -0.196 174.428 174.700 -0.127 0.000 1.061 139 T CA -0.191 61.850 62.100 -0.098 0.000 1.000 139 T CB 2.068 70.828 68.868 -0.180 0.000 1.103 139 T HN 1.665 nan 8.240 nan 0.000 0.486 140 G N -0.188 108.455 108.800 -0.262 0.000 2.316 140 G HA2 0.388 4.284 3.960 -0.106 0.000 0.296 140 G HA3 0.388 4.284 3.960 -0.106 0.000 0.296 140 G C -1.262 173.492 174.900 -0.243 0.000 1.399 140 G CA -0.792 44.171 45.100 -0.228 0.000 0.833 140 G HN 0.655 nan 8.290 nan 0.000 0.565 141 W N 0.972 122.295 121.300 0.038 0.000 2.991 141 W HA 0.387 4.983 4.660 -0.107 0.000 0.391 141 W C 1.099 177.642 176.519 0.040 0.000 1.054 141 W CA -0.090 57.270 57.345 0.026 0.000 1.856 141 W CB 0.788 30.264 29.460 0.027 0.000 1.132 141 W HN 0.818 nan 8.180 nan 0.000 0.601 142 G N 1.345 110.280 108.800 0.224 0.000 2.653 142 G HA2 0.009 3.906 3.960 -0.106 0.000 0.265 142 G HA3 0.009 3.906 3.960 -0.106 0.000 0.265 142 G C 0.248 175.221 174.900 0.123 0.000 1.237 142 G CA -0.460 44.737 45.100 0.162 0.000 0.946 142 G HN -0.127 nan 8.290 nan 0.000 0.522 143 N N -0.611 118.149 118.700 0.100 0.000 2.353 143 N HA -0.022 4.655 4.740 -0.106 0.000 0.248 143 N C 1.404 176.956 175.510 0.070 0.000 1.240 143 N CA -0.029 53.069 53.050 0.079 0.000 0.862 143 N CB 1.051 39.579 38.487 0.068 0.000 1.086 143 N HN 0.338 nan 8.380 nan 0.000 0.453 144 L N 0.793 122.052 121.223 0.060 0.000 2.418 144 L HA 0.092 4.368 4.340 -0.106 0.000 0.218 144 L C 0.596 177.492 176.870 0.045 0.000 1.125 144 L CA 0.932 55.802 54.840 0.050 0.000 0.835 144 L CB 0.024 42.110 42.059 0.046 0.000 0.953 144 L HN 0.349 nan 8.230 nan 0.000 0.454 145 K N -0.599 119.828 120.400 0.044 0.000 2.523 145 K HA 0.099 4.356 4.320 -0.106 0.000 0.257 145 K C 0.135 176.759 176.600 0.040 0.000 0.932 145 K CA -0.376 55.934 56.287 0.039 0.000 0.812 145 K CB 2.599 35.118 32.500 0.033 0.000 1.326 145 K HN -0.203 nan 8.250 nan 0.000 0.433 146 E N 0.708 120.931 120.200 0.037 0.000 2.171 146 E HA -0.181 4.106 4.350 -0.106 0.000 0.197 146 E C 0.196 176.816 176.600 0.033 0.000 0.997 146 E CA 1.419 57.841 56.400 0.037 0.000 0.810 146 E CB 0.372 30.091 29.700 0.032 0.000 0.738 146 E HN 0.517 nan 8.360 nan 0.000 0.467 151 Q N 1.959 121.791 119.800 0.054 0.000 2.307 151 Q HA 0.506 4.783 4.340 -0.106 0.000 0.262 151 Q C -2.576 173.467 176.000 0.071 0.000 0.961 151 Q CA -1.893 53.952 55.803 0.070 0.000 0.882 151 Q CB 2.643 31.420 28.738 0.065 0.000 1.264 151 Q HN 0.229 nan 8.270 nan 0.000 0.446 152 P HA 0.001 nan 4.420 nan 0.000 0.274 152 P C 0.156 177.511 177.300 0.093 0.000 1.260 152 P CA -0.231 62.920 63.100 0.086 0.000 0.793 152 P CB 0.819 32.581 31.700 0.104 0.000 1.048 153 S N -1.464 114.278 115.700 0.071 0.000 2.468 153 S HA 0.142 4.549 4.470 -0.106 0.000 0.226 153 S C 0.790 175.438 174.600 0.080 0.000 1.051 153 S CA 0.172 58.410 58.200 0.063 0.000 0.943 153 S CB -0.179 63.047 63.200 0.043 0.000 0.810 153 S HN 0.241 nan 8.310 nan 0.000 0.509 154 V N 1.862 121.806 119.914 0.050 0.000 2.919 154 V HA 0.506 4.562 4.120 -0.106 0.000 0.316 154 V C -0.466 175.579 176.094 -0.081 0.000 1.077 154 V CA -1.249 61.012 62.300 -0.064 0.000 0.977 154 V CB 1.882 33.610 31.823 -0.158 0.000 1.039 154 V HN 0.514 nan 8.190 nan 0.000 0.441 155 L N 4.151 125.195 121.223 -0.297 0.000 2.578 155 L HA 0.100 4.376 4.340 -0.106 0.000 0.279 155 L C 0.121 176.764 176.870 -0.380 0.000 1.227 155 L CA 0.994 55.433 54.840 -0.668 0.000 0.900 155 L CB 0.099 41.682 42.059 -0.793 0.000 1.144 155 L HN 0.622 nan 8.230 nan 0.000 0.496 156 Q N 4.043 123.648 119.800 -0.325 0.000 2.248 156 Q HA 0.643 4.920 4.340 -0.106 0.000 0.263 156 Q C -1.007 174.900 176.000 -0.156 0.000 1.007 156 Q CA -0.610 55.096 55.803 -0.162 0.000 0.877 156 Q CB 2.355 31.047 28.738 -0.076 0.000 1.315 156 Q HN 0.574 nan 8.270 nan 0.000 0.454 157 V N 0.435 120.298 119.914 -0.085 0.000 2.925 157 V HA 0.778 4.835 4.120 -0.106 0.000 0.311 157 V C -1.567 174.523 176.094 -0.006 0.000 1.104 157 V CA -0.674 61.589 62.300 -0.061 0.000 0.954 157 V CB 2.393 34.170 31.823 -0.077 0.000 1.022 157 V HN 0.536 nan 8.190 nan 0.000 0.427 158 V N 5.062 124.988 119.914 0.020 0.000 2.932 158 V HA 0.669 4.725 4.120 -0.106 0.000 0.307 158 V C -1.336 174.798 176.094 0.066 0.000 1.147 158 V CA -0.687 61.651 62.300 0.065 0.000 0.951 158 V CB 2.715 34.596 31.823 0.098 0.000 1.031 158 V HN 0.996 nan 8.190 nan 0.000 0.426 159 N N 5.670 124.429 118.700 0.098 0.000 2.444 159 N HA 0.692 5.369 4.740 -0.106 0.000 0.262 159 N C -1.207 174.383 175.510 0.133 0.000 0.974 159 N CA -0.134 52.968 53.050 0.086 0.000 0.933 159 N CB 1.661 40.205 38.487 0.095 0.000 1.137 159 N HN 0.556 nan 8.380 nan 0.000 0.498 160 L N 2.650 123.906 121.223 0.055 0.000 2.388 160 L HA 0.612 4.888 4.340 -0.106 0.000 0.264 160 L C -2.431 174.403 176.870 -0.060 0.000 0.998 160 L CA -2.046 52.764 54.840 -0.049 0.000 0.817 160 L CB 2.927 45.030 42.059 0.074 0.000 1.338 160 L HN 0.221 nan 8.230 nan 0.000 0.414 161 P HA 0.244 nan 4.420 nan 0.000 0.285 161 P C -0.702 176.561 177.300 -0.063 0.000 1.259 161 P CA -0.500 62.524 63.100 -0.127 0.000 0.794 161 P CB 0.737 32.299 31.700 -0.230 0.000 0.940 162 I N 2.925 123.497 120.570 0.003 0.000 2.692 162 I HA 0.054 4.161 4.170 -0.106 0.000 0.284 162 I C 0.724 176.771 176.117 -0.117 0.000 1.159 162 I CA -0.287 60.974 61.300 -0.064 0.000 1.423 162 I CB -0.218 37.708 38.000 -0.123 0.000 1.380 162 I HN 0.096 nan 8.210 nan 0.000 0.580 163 V N 5.033 124.843 119.914 -0.174 0.000 2.769 163 V HA 0.285 4.341 4.120 -0.106 0.000 0.312 163 V C -0.028 175.942 176.094 -0.207 0.000 1.058 163 V CA -1.070 61.087 62.300 -0.238 0.000 0.952 163 V CB 1.806 33.361 31.823 -0.447 0.000 1.019 163 V HN 0.646 nan 8.190 nan 0.000 0.445 164 E N 2.508 122.602 120.200 -0.176 0.000 2.465 164 E HA 0.091 4.378 4.350 -0.106 0.000 0.260 164 E C 1.142 177.667 176.600 -0.124 0.000 0.980 164 E CA 0.131 56.456 56.400 -0.126 0.000 0.927 164 E CB 0.192 29.834 29.700 -0.097 0.000 0.934 164 E HN 0.385 nan 8.360 nan 0.000 0.459 165 R N 3.954 124.411 120.500 -0.072 0.000 2.133 165 R HA -0.197 4.079 4.340 -0.106 0.000 0.245 165 R C -0.798 175.493 176.300 -0.015 0.000 1.137 165 R CA 1.991 58.075 56.100 -0.027 0.000 0.947 165 R CB -1.677 28.627 30.300 0.007 0.000 0.865 165 R HN 0.517 nan 8.270 nan 0.000 0.437 166 P HA -0.119 nan 4.420 nan 0.000 0.215 166 P C 1.688 178.987 177.300 -0.002 0.000 1.157 166 P CA 1.235 64.336 63.100 0.001 0.000 0.874 166 P CB -0.200 31.497 31.700 -0.003 0.000 0.790 167 V N -0.236 119.647 119.914 -0.052 0.000 2.407 167 V HA -0.279 3.777 4.120 -0.106 0.000 0.248 167 V C 2.768 178.807 176.094 -0.091 0.000 1.055 167 V CA 1.976 64.231 62.300 -0.075 0.000 1.049 167 V CB -1.666 30.062 31.823 -0.157 0.000 0.662 167 V HN 0.180 nan 8.190 nan 0.000 0.455 168 c N -0.193 118.318 118.600 -0.148 0.000 2.413 168 c HA -0.210 4.296 4.570 -0.106 0.000 0.278 168 c C 2.791 177.025 174.090 0.240 0.000 1.224 168 c CA 1.332 57.625 56.329 -0.060 0.000 1.732 168 c CB -0.951 41.500 42.510 -0.098 0.000 2.050 168 c HN 0.510 nan 8.230 nan 0.000 0.463 169 K N 0.688 121.190 120.400 0.169 0.000 2.063 169 K HA -0.151 4.105 4.320 -0.106 0.000 0.208 169 K C 1.404 178.099 176.600 0.158 0.000 1.048 169 K CA 1.784 58.174 56.287 0.172 0.000 0.928 169 K CB -0.250 32.313 32.500 0.105 0.000 0.713 169 K HN 0.414 nan 8.250 nan 0.000 0.442 170 D N -0.833 119.647 120.400 0.133 0.000 2.371 170 D HA -0.063 4.513 4.640 -0.106 0.000 0.221 170 D C 1.469 177.867 176.300 0.164 0.000 0.986 170 D CA 0.850 54.924 54.000 0.124 0.000 0.899 170 D CB 0.110 40.965 40.800 0.093 0.000 0.902 170 D HN 0.232 nan 8.370 nan 0.000 0.530 171 S N -1.819 114.026 115.700 0.242 0.000 2.524 171 S HA 0.067 4.473 4.470 -0.106 0.000 0.216 171 S C 0.967 175.714 174.600 0.244 0.000 0.987 171 S CA -0.024 58.349 58.200 0.288 0.000 0.909 171 S CB 0.541 64.035 63.200 0.490 0.000 0.781 171 S HN 0.103 nan 8.310 nan 0.000 0.521 172 T N -0.006 114.681 114.554 0.220 0.000 2.812 172 T HA 0.511 4.797 4.350 -0.106 0.000 0.294 172 T C -0.263 174.493 174.700 0.094 0.000 1.159 172 T CA -0.837 61.360 62.100 0.162 0.000 1.008 172 T CB 1.606 70.590 68.868 0.194 0.000 1.289 172 T HN 0.128 nan 8.240 nan 0.000 0.514 173 R N 0.576 121.104 120.500 0.047 0.000 2.334 173 R HA 0.328 4.604 4.340 -0.106 0.000 0.216 173 R C 0.028 176.312 176.300 -0.027 0.000 0.905 173 R CA -0.154 55.952 56.100 0.010 0.000 1.064 173 R CB -0.023 30.273 30.300 -0.006 0.000 1.046 173 R HN 0.391 nan 8.270 nan 0.000 0.508 174 I N 1.264 121.809 120.570 -0.041 0.000 2.519 174 I HA 0.044 4.151 4.170 -0.106 0.000 0.287 174 I C 0.747 176.831 176.117 -0.054 0.000 1.047 174 I CA -0.326 60.898 61.300 -0.126 0.000 1.381 174 I CB 0.731 38.532 38.000 -0.330 0.000 1.417 174 I HN -0.098 nan 8.210 nan 0.000 0.540 175 R N 6.579 127.030 120.500 -0.082 0.000 2.248 175 R HA 0.233 4.510 4.340 -0.106 0.000 0.337 175 R C -0.742 175.562 176.300 0.005 0.000 1.085 175 R CA -0.620 55.461 56.100 -0.032 0.000 0.934 175 R CB 0.064 30.330 30.300 -0.056 0.000 1.034 175 R HN 0.425 nan 8.270 nan 0.000 0.465 176 I N 4.359 124.975 120.570 0.077 0.000 2.588 176 I HA -0.001 4.106 4.170 -0.106 0.000 0.283 176 I C 1.227 177.414 176.117 0.116 0.000 1.119 176 I CA 0.445 61.839 61.300 0.157 0.000 1.419 176 I CB 0.840 38.976 38.000 0.226 0.000 1.394 176 I HN 0.664 nan 8.210 nan 0.000 0.562 177 T N 0.982 115.610 114.554 0.125 0.000 2.905 177 T HA 0.357 4.643 4.350 -0.106 0.000 0.283 177 T C 0.680 175.438 174.700 0.097 0.000 1.031 177 T CA -0.705 61.443 62.100 0.079 0.000 1.002 177 T CB 1.849 70.744 68.868 0.044 0.000 1.200 177 T HN 0.466 nan 8.240 nan 0.000 0.560 178 D N 0.545 120.977 120.400 0.053 0.000 2.219 178 D HA -0.052 4.524 4.640 -0.106 0.000 0.205 178 D C 1.130 177.447 176.300 0.029 0.000 0.970 178 D CA 0.756 54.773 54.000 0.030 0.000 0.851 178 D CB -0.170 40.617 40.800 -0.022 0.000 0.943 178 D HN 0.502 nan 8.370 nan 0.000 0.488 179 N N 0.352 119.083 118.700 0.051 0.000 2.485 179 N HA 0.028 4.704 4.740 -0.106 0.000 0.199 179 N C 0.264 175.910 175.510 0.227 0.000 1.236 179 N CA 0.358 53.468 53.050 0.102 0.000 0.852 179 N CB 0.230 38.745 38.487 0.046 0.000 1.018 179 N HN 0.338 nan 8.380 nan 0.000 0.457 180 M N -0.032 119.727 119.600 0.265 0.000 2.593 180 M HA 0.513 4.929 4.480 -0.106 0.000 0.290 180 M C -1.116 175.381 176.300 0.327 0.000 1.244 180 M CA -1.105 54.347 55.300 0.253 0.000 0.857 180 M CB 2.526 35.292 32.600 0.277 0.000 1.738 180 M HN -0.049 nan 8.290 nan 0.000 0.461 181 F N -0.046 119.966 119.950 0.104 0.000 2.631 181 F HA 0.871 5.334 4.527 -0.107 0.000 0.308 181 F C -1.125 174.556 175.800 -0.199 0.000 1.097 181 F CA -1.463 56.507 58.000 -0.051 0.000 0.952 181 F CB 0.824 39.761 39.000 -0.105 0.000 1.307 181 F HN 0.886 nan 8.300 nan 0.000 0.450 182 c N 2.015 120.467 118.600 -0.246 0.000 2.667 182 c HA 1.036 5.542 4.570 -0.106 0.000 0.323 182 c C -0.525 173.395 174.090 -0.284 0.000 1.214 182 c CA -0.016 55.943 56.329 -0.617 0.000 1.721 182 c CB 0.793 42.534 42.510 -1.282 0.000 2.275 182 c HN 1.634 nan 8.230 nan 0.000 0.491 183 A N 1.354 124.072 122.820 -0.169 0.000 2.520 183 A HA 0.726 4.982 4.320 -0.106 0.000 0.298 183 A C -1.505 176.136 177.584 0.095 0.000 1.051 183 A CA -0.455 51.551 52.037 -0.052 0.000 0.690 183 A CB 0.614 19.553 19.000 -0.102 0.000 1.281 183 A HN 0.898 nan 8.150 nan 0.000 0.402 184 Y N 1.220 121.631 120.300 0.185 0.000 2.336 184 Y HA 0.251 4.737 4.550 -0.107 0.000 0.331 184 Y C 1.537 177.552 175.900 0.193 0.000 1.211 184 Y CA 0.285 58.475 58.100 0.150 0.000 1.346 184 Y CB 1.094 39.609 38.460 0.091 0.000 1.271 184 Y HN 0.754 nan 8.280 nan 0.000 0.538 185 K N 1.111 121.715 120.400 0.340 0.000 2.418 185 K HA -0.018 4.239 4.320 -0.106 0.000 0.195 185 K C -0.033 176.675 176.600 0.179 0.000 1.035 185 K CA 0.131 56.578 56.287 0.268 0.000 1.003 185 K CB 0.075 32.703 32.500 0.212 0.000 0.793 185 K HN 0.579 nan 8.250 nan 0.000 0.494 186 K N 1.338 121.582 120.400 -0.261 0.000 7.008 186 K HA -0.269 3.987 4.320 -0.106 0.000 0.643 186 K C -0.449 175.865 176.600 -0.476 0.000 2.544 186 K CA 0.861 56.832 56.287 -0.527 0.000 1.902 186 K CB 0.126 32.051 32.500 -0.959 0.000 1.909 186 K HN 0.342 nan 8.250 nan 0.000 0.285 187 R N 2.046 122.404 120.500 -0.236 0.000 3.121 187 R HA 0.874 5.150 4.340 -0.106 0.000 0.242 187 R C -0.016 176.376 176.300 0.153 0.000 1.402 187 R CA -0.884 55.237 56.100 0.036 0.000 1.042 187 R CB 1.307 31.629 30.300 0.036 0.000 1.410 187 R HN 0.881 nan 8.270 nan 0.000 0.494 188 G N -0.117 108.781 108.800 0.163 0.000 2.375 188 G HA2 0.301 4.197 3.960 -0.106 0.000 0.663 188 G HA3 0.301 4.197 3.960 -0.106 0.000 0.663 188 G C -1.969 173.032 174.900 0.168 0.000 1.391 188 G CA -0.127 45.071 45.100 0.162 0.000 0.949 188 G HN 0.839 nan 8.290 nan 0.000 0.646 189 D N -1.137 119.347 120.400 0.140 0.000 2.807 189 D HA 0.692 5.269 4.640 -0.106 0.000 0.279 189 D C 0.184 176.561 176.300 0.128 0.000 1.247 189 D CA 0.683 54.767 54.000 0.140 0.000 0.749 189 D CB 0.953 41.814 40.800 0.101 0.000 1.264 189 D HN 1.451 nan 8.370 nan 0.000 0.421 190 A N 0.126 123.028 122.820 0.136 0.000 2.332 190 A HA 0.664 4.920 4.320 -0.106 0.000 0.258 190 A C 0.097 177.732 177.584 0.084 0.000 1.087 190 A CA -0.104 52.003 52.037 0.117 0.000 0.802 190 A CB 0.576 19.640 19.000 0.107 0.000 1.042 190 A HN 0.682 nan 8.150 nan 0.000 0.489 191 c N -0.244 118.408 118.600 0.087 0.000 3.336 191 c HA 0.582 5.088 4.570 -0.106 0.000 0.352 191 c C 0.108 174.252 174.090 0.091 0.000 1.567 191 c CA -0.513 55.864 56.329 0.079 0.000 1.328 191 c CB 0.999 43.553 42.510 0.072 0.000 1.922 191 c HN 1.037 nan 8.230 nan 0.000 0.439 192 E N 0.120 120.370 120.200 0.084 0.000 2.558 192 E HA 0.342 4.629 4.350 -0.106 0.000 0.255 192 E C 1.053 177.718 176.600 0.109 0.000 0.968 192 E CA 1.706 58.161 56.400 0.092 0.000 0.939 192 E CB -0.016 29.729 29.700 0.075 0.000 0.921 192 E HN 1.322 nan 8.360 nan 0.000 0.477 193 G N 4.355 113.231 108.800 0.127 0.000 2.213 193 G HA2 -0.257 3.640 3.960 -0.106 0.000 0.236 193 G HA3 -0.257 3.640 3.960 -0.106 0.000 0.236 193 G C 0.660 175.666 174.900 0.176 0.000 0.991 193 G CA 0.275 45.462 45.100 0.145 0.000 0.629 193 G HN 0.670 nan 8.290 nan 0.000 0.517 194 D N 0.942 121.439 120.400 0.161 0.000 2.289 194 D HA 0.113 4.689 4.640 -0.106 0.000 0.207 194 D C 1.959 178.360 176.300 0.168 0.000 0.966 194 D CA 1.065 55.162 54.000 0.160 0.000 0.868 194 D CB 0.003 40.883 40.800 0.132 0.000 0.943 194 D HN 0.727 nan 8.370 nan 0.000 0.514 195 S N -0.497 115.311 115.700 0.179 0.000 2.558 195 S HA 0.239 4.645 4.470 -0.106 0.000 0.291 195 S C 1.457 176.143 174.600 0.144 0.000 1.306 195 S CA 0.654 58.982 58.200 0.214 0.000 1.056 195 S CB 1.117 64.554 63.200 0.394 0.000 0.836 195 S HN 0.416 nan 8.310 nan 0.000 0.504 196 G N 2.361 111.232 108.800 0.119 0.000 2.199 196 G HA2 -0.139 3.758 3.960 -0.106 0.000 0.254 196 G HA3 -0.139 3.758 3.960 -0.106 0.000 0.254 196 G C 0.635 175.625 174.900 0.151 0.000 0.982 196 G CA 0.231 45.377 45.100 0.076 0.000 0.632 196 G HN 1.490 nan 8.290 nan 0.000 0.529 197 G N 0.275 109.184 108.800 0.181 0.000 2.616 197 G HA2 0.620 4.517 3.960 -0.106 0.000 0.268 197 G HA3 0.620 4.517 3.960 -0.106 0.000 0.268 197 G C -2.298 172.750 174.900 0.247 0.000 1.213 197 G CA -0.494 44.728 45.100 0.204 0.000 0.926 197 G HN 0.283 nan 8.290 nan 0.000 0.523 198 P HA 0.315 nan 4.420 nan 0.000 0.286 198 P C -1.309 176.171 177.300 0.302 0.000 1.261 198 P CA -0.570 62.691 63.100 0.268 0.000 0.821 198 P CB 1.355 33.190 31.700 0.226 0.000 1.013 199 F N 4.389 124.442 119.950 0.172 0.000 2.375 199 F HA 0.453 4.916 4.527 -0.105 0.000 0.361 199 F C -0.705 175.158 175.800 0.106 0.000 1.117 199 F CA -0.807 57.245 58.000 0.086 0.000 1.037 199 F CB 0.697 39.631 39.000 -0.110 0.000 1.192 199 F HN 0.156 nan 8.300 nan 0.000 0.452 200 V N 4.333 124.133 119.914 -0.189 0.000 2.960 200 V HA 0.739 4.795 4.120 -0.106 0.000 0.315 200 V C -0.799 175.293 176.094 -0.004 0.000 1.087 200 V CA -0.908 61.405 62.300 0.021 0.000 0.982 200 V CB 2.085 33.989 31.823 0.134 0.000 1.039 200 V HN 0.874 nan 8.190 nan 0.000 0.437 201 M N 2.226 121.909 119.600 0.138 0.000 2.484 201 M HA 0.512 4.928 4.480 -0.106 0.000 0.289 201 M C -0.968 175.267 176.300 -0.108 0.000 1.206 201 M CA -0.569 54.738 55.300 0.012 0.000 0.892 201 M CB 2.850 35.450 32.600 -0.001 0.000 1.712 201 M HN 0.822 nan 8.290 nan 0.000 0.462 202 K N 1.361 121.455 120.400 -0.509 0.000 2.281 202 K HA 0.350 4.607 4.320 -0.106 0.000 0.272 202 K C 0.138 176.519 176.600 -0.366 0.000 1.048 202 K CA -0.114 55.691 56.287 -0.802 0.000 0.898 202 K CB 1.428 33.053 32.500 -1.459 0.000 1.128 202 K HN 0.753 nan 8.250 nan 0.000 0.460 203 S N 3.788 119.393 115.700 -0.158 0.000 2.118 203 S HA -0.187 4.219 4.470 -0.106 0.000 0.160 203 S C 0.970 175.489 174.600 -0.134 0.000 1.407 203 S CA 1.439 59.579 58.200 -0.100 0.000 2.425 203 S CB -0.357 62.855 63.200 0.020 0.000 0.270 203 S HN 1.027 nan 8.310 nan 0.000 0.349 204 N N 1.212 119.912 118.700 0.001 0.000 2.178 204 N HA -0.437 4.239 4.740 -0.106 0.000 0.229 204 N C 0.189 175.704 175.510 0.008 0.000 1.390 204 N CA 1.461 54.523 53.050 0.020 0.000 0.820 204 N CB -2.156 36.368 38.487 0.061 0.000 1.303 204 N HN 0.961 nan 8.380 nan 0.000 0.628 205 N N -0.650 118.035 118.700 -0.025 0.000 2.707 205 N HA -0.282 4.394 4.740 -0.106 0.000 0.253 205 N C -0.957 174.499 175.510 -0.090 0.000 0.998 205 N CA 0.709 53.709 53.050 -0.083 0.000 0.751 205 N CB -0.708 37.730 38.487 -0.082 0.000 0.920 205 N HN 0.471 nan 8.380 nan 0.000 0.539 206 R N -0.294 120.168 120.500 -0.062 0.000 2.536 206 R HA 0.315 4.591 4.340 -0.106 0.000 0.279 206 R C -0.555 175.631 176.300 -0.191 0.000 1.001 206 R CA -0.473 55.566 56.100 -0.102 0.000 1.027 206 R CB 0.573 30.748 30.300 -0.208 0.000 1.096 206 R HN 0.212 nan 8.270 nan 0.000 0.502 207 W N 1.640 122.806 121.300 -0.224 0.000 2.351 207 W HA 0.301 4.902 4.660 -0.099 0.000 0.311 207 W C -0.472 175.766 176.519 -0.468 0.000 1.168 207 W CA -0.026 57.174 57.345 -0.243 0.000 1.200 207 W CB 0.530 29.834 29.460 -0.260 0.000 1.221 207 W HN 0.401 nan 8.180 nan 0.000 0.519 208 Y N 1.124 121.403 120.300 -0.036 0.000 2.446 208 Y HA 0.245 4.732 4.550 -0.105 0.000 0.345 208 Y C 0.097 175.959 175.900 -0.063 0.000 0.984 208 Y CA -1.344 56.708 58.100 -0.079 0.000 1.058 208 Y CB 1.979 40.406 38.460 -0.055 0.000 1.220 208 Y HN 0.295 nan 8.280 nan 0.000 0.455 209 Q N 3.345 123.196 119.800 0.085 0.000 2.349 209 Q HA 0.219 4.495 4.340 -0.106 0.000 0.254 209 Q C 0.047 176.172 176.000 0.208 0.000 0.980 209 Q CA -0.454 55.410 55.803 0.103 0.000 0.924 209 Q CB 0.690 29.459 28.738 0.053 0.000 1.209 209 Q HN 0.765 nan 8.270 nan 0.000 0.445 210 M N 1.861 121.620 119.600 0.264 0.000 2.357 210 M HA 0.239 4.656 4.480 -0.106 0.000 0.266 210 M C 0.852 177.358 176.300 0.344 0.000 1.095 210 M CA 0.735 56.169 55.300 0.223 0.000 1.156 210 M CB -0.428 32.276 32.600 0.173 0.000 1.365 210 M HN 0.567 nan 8.290 nan 0.000 0.447 211 G N 0.125 109.235 108.800 0.517 0.000 2.658 211 G HA2 0.724 4.620 3.960 -0.106 0.000 0.292 211 G HA3 0.724 4.620 3.960 -0.106 0.000 0.292 211 G C -1.359 173.774 174.900 0.389 0.000 1.320 211 G CA -0.612 44.754 45.100 0.443 0.000 0.933 211 G HN 0.156 nan 8.290 nan 0.000 0.476 212 I N 0.887 121.646 120.570 0.316 0.000 2.418 212 I HA 0.216 4.322 4.170 -0.106 0.000 0.287 212 I C 0.041 176.310 176.117 0.254 0.000 1.008 212 I CA -0.979 60.493 61.300 0.286 0.000 1.104 212 I CB 2.196 40.319 38.000 0.204 0.000 1.264 212 I HN 0.117 nan 8.210 nan 0.000 0.438 213 V N 5.344 125.417 119.914 0.264 0.000 2.486 213 V HA -0.088 3.969 4.120 -0.106 0.000 0.290 213 V C 0.936 177.029 176.094 -0.003 0.000 0.991 213 V CA 0.764 63.036 62.300 -0.046 0.000 1.142 213 V CB 0.340 32.220 31.823 0.096 0.000 0.926 213 V HN 0.970 nan 8.190 nan 0.000 0.472 214 S N 5.031 120.605 115.700 -0.209 0.000 2.942 214 S HA 0.355 4.761 4.470 -0.106 0.000 0.220 214 S C 0.032 174.695 174.600 0.106 0.000 0.945 214 S CA 0.025 58.273 58.200 0.081 0.000 0.851 214 S CB 0.512 63.764 63.200 0.085 0.000 0.820 214 S HN 0.898 nan 8.310 nan 0.000 0.624 215 W N -0.195 121.026 121.300 -0.132 0.000 3.066 215 W HA 0.647 5.243 4.660 -0.107 0.000 0.330 215 W C -0.574 175.935 176.519 -0.017 0.000 1.253 215 W CA -0.716 56.552 57.345 -0.128 0.000 1.187 215 W CB 0.374 29.733 29.460 -0.169 0.000 1.434 215 W HN 0.451 nan 8.180 nan 0.000 0.572 216 G N 0.359 109.335 108.800 0.294 0.000 2.600 216 G HA2 0.566 4.463 3.960 -0.106 0.000 0.293 216 G HA3 0.566 4.463 3.960 -0.106 0.000 0.293 216 G C -1.912 173.150 174.900 0.270 0.000 1.408 216 G CA -0.833 44.394 45.100 0.211 0.000 0.782 216 G HN 0.517 nan 8.290 nan 0.000 0.482 220 c N 1.255 119.880 118.600 0.040 0.000 2.814 220 c HA 0.780 5.287 4.570 -0.106 0.000 0.242 220 c C 0.061 174.172 174.090 0.034 0.000 1.704 220 c CA -0.735 55.620 56.329 0.043 0.000 1.608 220 c CB -1.696 40.844 42.510 0.050 0.000 2.939 220 c HN 0.577 nan 8.230 nan 0.000 0.512 221 R N 0.053 120.543 120.500 -0.016 0.000 3.329 221 R HA 0.108 4.384 4.340 -0.106 0.000 0.251 221 R C -2.222 174.035 176.300 -0.072 0.000 1.023 221 R CA -0.489 55.594 56.100 -0.028 0.000 1.009 221 R CB 0.454 30.743 30.300 -0.018 0.000 1.250 221 R HN 0.203 nan 8.270 nan 0.000 0.518 222 D N 0.404 120.774 120.400 -0.051 0.000 2.424 222 D HA 0.336 4.913 4.640 -0.106 0.000 0.244 222 D C 1.338 177.579 176.300 -0.099 0.000 1.134 222 D CA 1.987 55.950 54.000 -0.061 0.000 0.881 222 D CB 0.496 41.286 40.800 -0.017 0.000 1.191 222 D HN 0.746 nan 8.370 nan 0.000 0.445 223 G N 1.248 109.953 108.800 -0.158 0.000 2.155 223 G HA2 -0.268 3.628 3.960 -0.106 0.000 0.257 223 G HA3 -0.268 3.628 3.960 -0.106 0.000 0.257 223 G C 0.192 174.886 174.900 -0.344 0.000 0.983 223 G CA 0.169 45.178 45.100 -0.152 0.000 0.676 223 G HN 0.377 nan 8.290 nan 0.000 0.528 224 K N -0.742 119.344 120.400 -0.523 0.000 2.281 224 K HA 0.752 5.008 4.320 -0.106 0.000 0.242 224 K C -0.813 175.216 176.600 -0.952 0.000 0.971 224 K CA -0.674 55.325 56.287 -0.480 0.000 0.834 224 K CB 1.711 34.130 32.500 -0.135 0.000 1.181 224 K HN 0.175 nan 8.250 nan 0.000 0.435 225 Y N -1.442 118.871 120.300 0.022 0.000 2.576 225 Y HA 0.486 4.972 4.550 -0.106 0.000 0.346 225 Y C 0.773 176.558 175.900 -0.192 0.000 1.018 225 Y CA -1.158 56.865 58.100 -0.129 0.000 1.050 225 Y CB 1.810 40.064 38.460 -0.344 0.000 1.280 225 Y HN 0.676 nan 8.280 nan 0.000 0.474 226 G N 0.820 109.583 108.800 -0.062 0.000 2.420 226 G HA2 0.529 4.425 3.960 -0.106 0.000 0.284 226 G HA3 0.529 4.425 3.960 -0.106 0.000 0.284 226 G C -1.587 172.977 174.900 -0.560 0.000 1.177 226 G CA -0.301 44.679 45.100 -0.201 0.000 0.841 226 G HN 0.318 nan 8.290 nan 0.000 0.527 227 F N 0.252 119.729 119.950 -0.789 0.000 2.469 227 F HA 0.557 5.020 4.527 -0.107 0.000 0.332 227 F C -0.489 174.685 175.800 -1.043 0.000 1.103 227 F CA -0.529 56.904 58.000 -0.945 0.000 0.979 227 F CB 2.016 40.050 39.000 -1.611 0.000 1.137 227 F HN 0.306 nan 8.300 nan 0.000 0.463 228 Y N -0.143 119.787 120.300 -0.615 0.000 2.499 228 Y HA 0.438 4.923 4.550 -0.107 0.000 0.347 228 Y C 0.103 175.722 175.900 -0.467 0.000 0.987 228 Y CA -1.395 56.324 58.100 -0.636 0.000 1.044 228 Y CB 1.841 39.580 38.460 -1.202 0.000 1.245 228 Y HN 0.422 nan 8.280 nan 0.000 0.461 229 T N 2.384 116.926 114.554 -0.020 0.000 2.834 229 T HA -0.017 4.269 4.350 -0.106 0.000 0.298 229 T C -0.169 174.669 174.700 0.229 0.000 0.966 229 T CA -0.214 61.958 62.100 0.119 0.000 1.141 229 T CB -0.088 68.873 68.868 0.155 0.000 0.905 229 T HN 0.480 nan 8.240 nan 0.000 0.535 230 H N 4.374 123.586 119.070 0.236 0.000 3.205 230 H HA 0.134 4.626 4.556 -0.106 0.000 0.262 230 H C 1.074 176.558 175.328 0.261 0.000 1.333 230 H CA -0.428 55.845 56.048 0.375 0.000 1.499 230 H CB -0.113 29.833 29.762 0.307 0.000 1.609 230 H HN 0.411 nan 8.280 nan 0.000 0.498 231 V N 5.751 125.890 119.914 0.376 0.000 2.324 231 V HA -0.315 3.742 4.120 -0.106 0.000 0.250 231 V C 2.230 178.516 176.094 0.320 0.000 1.060 231 V CA 1.909 64.396 62.300 0.312 0.000 1.042 231 V CB -0.909 31.077 31.823 0.272 0.000 0.650 231 V HN 0.564 nan 8.190 nan 0.000 0.450 232 F N 1.464 121.606 119.950 0.320 0.000 2.095 232 F HA -0.189 4.274 4.527 -0.107 0.000 0.298 232 F C 2.568 178.508 175.800 0.232 0.000 1.104 232 F CA 1.762 59.921 58.000 0.265 0.000 1.232 232 F CB -0.385 38.752 39.000 0.230 0.000 0.987 232 F HN 0.002 nan 8.300 nan 0.000 0.475 233 R N -0.057 120.439 120.500 -0.008 0.000 2.241 233 R HA -0.062 4.214 4.340 -0.106 0.000 0.224 233 R C 1.337 177.543 176.300 -0.157 0.000 1.101 233 R CA 1.102 57.055 56.100 -0.244 0.000 0.995 233 R CB -0.388 29.782 30.300 -0.217 0.000 0.870 233 R HN 0.364 nan 8.270 nan 0.000 0.463 234 L N 0.019 121.230 121.223 -0.019 0.000 2.910 234 L HA 0.145 4.421 4.340 -0.106 0.000 0.252 234 L C 1.747 178.703 176.870 0.144 0.000 1.195 234 L CA -0.219 54.686 54.840 0.109 0.000 1.003 234 L CB 0.219 42.388 42.059 0.184 0.000 1.328 234 L HN -0.141 nan 8.230 nan 0.000 0.540 235 K N 0.950 121.324 120.400 -0.044 0.000 2.032 235 K HA -0.176 4.081 4.320 -0.106 0.000 0.209 235 K C 1.829 178.428 176.600 -0.002 0.000 1.048 235 K CA 1.449 57.720 56.287 -0.026 0.000 0.927 235 K CB 0.128 32.544 32.500 -0.140 0.000 0.712 235 K HN 0.100 nan 8.250 nan 0.000 0.441 236 K N -0.195 120.190 120.400 -0.025 0.000 2.074 236 K HA -0.192 4.064 4.320 -0.106 0.000 0.209 236 K C 1.663 178.285 176.600 0.038 0.000 1.048 236 K CA 1.324 57.611 56.287 -0.000 0.000 0.926 236 K CB -0.792 31.710 32.500 0.004 0.000 0.713 236 K HN 0.332 nan 8.250 nan 0.000 0.444 237 W N 1.011 122.282 121.300 -0.049 0.000 2.388 237 W HA -0.069 4.527 4.660 -0.107 0.000 0.294 237 W C 1.510 177.978 176.519 -0.085 0.000 1.212 237 W CA 1.217 58.522 57.345 -0.066 0.000 1.271 237 W CB -0.180 29.251 29.460 -0.048 0.000 1.126 237 W HN -0.013 nan 8.180 nan 0.000 0.535 238 I N 0.573 121.085 120.570 -0.097 0.000 2.133 238 I HA -0.359 3.747 4.170 -0.106 0.000 0.238 238 I C 2.596 178.459 176.117 -0.424 0.000 1.074 238 I CA 1.878 62.973 61.300 -0.342 0.000 1.342 238 I CB -1.029 36.925 38.000 -0.075 0.000 1.053 238 I HN -0.025 nan 8.210 nan 0.000 0.404 239 Q N 0.638 120.288 119.800 -0.250 0.000 2.133 239 Q HA -0.259 4.017 4.340 -0.106 0.000 0.208 239 Q C 2.281 178.100 176.000 -0.302 0.000 0.991 239 Q CA 1.677 57.340 55.803 -0.234 0.000 0.867 239 Q CB -0.088 28.574 28.738 -0.127 0.000 0.911 239 Q HN 0.280 nan 8.270 nan 0.000 0.417 240 K N -0.039 120.175 120.400 -0.310 0.000 1.987 240 K HA -0.186 4.071 4.320 -0.106 0.000 0.216 240 K C 2.163 178.505 176.600 -0.431 0.000 1.051 240 K CA 1.773 57.865 56.287 -0.326 0.000 0.942 240 K CB -0.881 31.444 32.500 -0.293 0.000 0.722 240 K HN 0.318 nan 8.250 nan 0.000 0.444 241 V N 0.101 119.663 119.914 -0.588 0.000 2.759 241 V HA -0.141 3.915 4.120 -0.106 0.000 0.256 241 V C 2.010 177.836 176.094 -0.447 0.000 1.080 241 V CA 1.293 63.314 62.300 -0.465 0.000 1.101 241 V CB -0.274 31.161 31.823 -0.647 0.000 0.698 241 V HN 0.241 nan 8.190 nan 0.000 0.477 242 I N 1.757 121.953 120.570 -0.623 0.000 2.406 242 I HA -0.085 4.022 4.170 -0.106 0.000 0.249 242 I C 2.391 178.375 176.117 -0.221 0.000 1.122 242 I CA 1.739 62.691 61.300 -0.580 0.000 1.431 242 I CB -0.343 37.203 38.000 -0.758 0.000 1.087 242 I HN 0.544 nan 8.210 nan 0.000 0.424 243 D N 0.834 121.081 120.400 -0.256 0.000 2.183 243 D HA -0.198 4.379 4.640 -0.106 0.000 0.203 243 D C 2.013 178.178 176.300 -0.225 0.000 0.969 243 D CA 1.772 55.661 54.000 -0.186 0.000 0.842 243 D CB -0.233 40.464 40.800 -0.173 0.000 0.957 243 D HN 0.331 nan 8.370 nan 0.000 0.484 244 Q N -0.339 119.227 119.800 -0.390 0.000 2.204 244 Q HA 0.237 4.513 4.340 -0.106 0.000 0.198 244 Q C 1.471 177.091 176.000 -0.633 0.000 0.946 244 Q CA 1.102 56.521 55.803 -0.641 0.000 0.859 244 Q CB -0.781 27.323 28.738 -1.058 0.000 0.946 244 Q HN 0.551 nan 8.270 nan 0.000 0.474 245 F N -1.764 118.160 119.950 -0.044 0.000 2.817 245 F HA 0.631 5.094 4.527 -0.106 0.000 0.319 245 F C 1.021 176.962 175.800 0.236 0.000 1.136 245 F CA -0.391 57.656 58.000 0.078 0.000 1.177 245 F CB 1.264 40.309 39.000 0.075 0.000 1.088 245 F HN 0.372 nan 8.300 nan 0.000 0.520 246 G N -0.165 108.890 108.800 0.426 0.000 3.000 246 G HA2 0.507 4.404 3.960 -0.106 0.000 0.170 246 G HA3 0.507 4.404 3.960 -0.106 0.000 0.170 246 G C -0.435 174.686 174.900 0.368 0.000 1.160 246 G CA 0.121 45.553 45.100 0.554 0.000 0.945 246 G HN 0.134 nan 8.290 nan 0.000 0.593 247 E N 0.000 120.532 120.200 0.554 0.000 2.725 247 E HA 0.000 4.286 4.350 -0.106 0.000 0.291 247 E CA 0.000 56.618 56.400 0.363 0.000 0.976 247 E CB 0.000 29.994 29.700 0.489 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440