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 1ad8_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 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 0.000 176.148 176.117 0.052 0.000 1.063 16 I CA 0.000 61.332 61.300 0.054 0.000 1.566 16 I CB 0.000 38.015 38.000 0.025 0.000 1.214 17 V N 5.809 125.760 119.914 0.061 0.000 2.394 17 V HA 0.463 4.580 4.120 -0.006 0.000 0.282 17 V C 0.768 176.897 176.094 0.057 0.000 1.031 17 V CA -0.330 62.002 62.300 0.055 0.000 0.881 17 V CB 1.309 33.165 31.823 0.055 0.000 0.982 17 V HN 0.855 nan 8.190 nan 0.000 0.451 18 E N 1.800 122.027 120.200 0.044 0.000 2.637 18 E HA -0.175 4.171 4.350 -0.006 0.000 0.265 18 E C 0.589 177.216 176.600 0.045 0.000 1.073 18 E CA 0.972 57.397 56.400 0.041 0.000 0.778 18 E CB -1.135 28.593 29.700 0.045 0.000 1.362 18 E HN 1.003 nan 8.360 nan 0.000 0.413 19 G N -0.091 108.731 108.800 0.037 0.000 2.782 19 G HA2 0.714 4.671 3.960 -0.006 0.000 0.201 19 G HA3 0.714 4.671 3.960 -0.006 0.000 0.201 19 G C -0.074 174.834 174.900 0.015 0.000 1.374 19 G CA 0.419 45.536 45.100 0.029 0.000 1.039 19 G HN 0.426 nan 8.290 nan 0.000 0.576 20 S N -1.296 114.404 115.700 0.001 0.000 2.596 20 S HA 0.449 4.916 4.470 -0.006 0.000 0.270 20 S C -1.832 172.759 174.600 -0.016 0.000 1.155 20 S CA -0.870 57.329 58.200 -0.001 0.000 0.827 20 S CB 1.847 65.050 63.200 0.005 0.000 1.130 20 S HN 0.352 nan 8.310 nan 0.000 0.467 21 D N 1.613 122.010 120.400 -0.006 0.000 2.488 21 D HA 0.499 5.135 4.640 -0.006 0.000 0.238 21 D C 0.521 176.827 176.300 0.010 0.000 1.138 21 D CA 0.611 54.609 54.000 -0.003 0.000 0.873 21 D CB 0.700 41.520 40.800 0.034 0.000 1.183 21 D HN 0.881 nan 8.370 nan 0.000 0.458 22 A N 2.727 125.552 122.820 0.007 0.000 2.351 22 A HA 0.254 4.571 4.320 -0.006 0.000 0.257 22 A C 0.433 178.086 177.584 0.115 0.000 1.087 22 A CA -0.474 51.573 52.037 0.017 0.000 0.798 22 A CB 0.362 19.332 19.000 -0.049 0.000 1.033 22 A HN 0.551 nan 8.150 nan 0.000 0.488 23 E N 0.719 120.923 120.200 0.007 0.000 2.349 23 E HA 0.246 4.593 4.350 -0.006 0.000 0.262 23 E C -0.275 176.267 176.600 -0.098 0.000 1.088 23 E CA -0.645 55.732 56.400 -0.038 0.000 0.899 23 E CB 0.620 30.286 29.700 -0.057 0.000 1.044 23 E HN 0.460 nan 8.360 nan 0.000 0.420 24 I N 1.697 122.157 120.570 -0.182 0.000 2.710 24 I HA -0.027 4.140 4.170 -0.006 0.000 0.286 24 I C 1.566 177.629 176.117 -0.090 0.000 1.181 24 I CA 0.987 62.167 61.300 -0.199 0.000 1.430 24 I CB -0.312 37.593 38.000 -0.158 0.000 1.367 24 I HN 0.938 nan 8.210 nan 0.000 0.577 25 G N 5.290 114.061 108.800 -0.048 0.000 2.168 25 G HA2 -0.367 3.590 3.960 -0.006 0.000 0.263 25 G HA3 -0.367 3.590 3.960 -0.006 0.000 0.263 25 G C 1.032 175.770 174.900 -0.270 0.000 0.977 25 G CA 0.739 45.762 45.100 -0.128 0.000 0.659 25 G HN 0.640 nan 8.290 nan 0.000 0.533 26 M N 0.138 119.577 119.600 -0.267 0.000 2.229 26 M HA 0.125 4.601 4.480 -0.006 0.000 0.264 26 M C 0.711 176.627 176.300 -0.640 0.000 1.063 26 M CA 1.969 57.055 55.300 -0.356 0.000 1.114 26 M CB 0.193 32.649 32.600 -0.240 0.000 1.387 26 M HN 0.184 nan 8.290 nan 0.000 0.420 27 S N 1.062 116.335 115.700 -0.712 0.000 2.204 27 S HA 0.292 4.759 4.470 -0.006 0.000 0.147 27 S C -2.009 171.918 174.600 -1.122 0.000 1.711 27 S CA -1.007 56.472 58.200 -1.201 0.000 1.274 27 S CB 0.933 63.719 63.200 -0.690 0.000 1.257 27 S HN 0.309 nan 8.310 nan 0.000 0.404 28 P HA -0.018 nan 4.420 nan 0.000 0.239 28 P C 0.439 177.565 177.300 -0.290 0.000 1.184 28 P CA 0.517 63.307 63.100 -0.516 0.000 0.760 28 P CB -0.263 31.229 31.700 -0.346 0.000 0.884 29 W N -1.054 120.232 121.300 -0.023 0.000 3.211 29 W HA 0.418 5.078 4.660 -0.000 0.000 0.292 29 W C 0.618 177.161 176.519 0.039 0.000 1.268 29 W CA -0.609 56.733 57.345 -0.005 0.000 1.702 29 W CB -1.361 28.084 29.460 -0.026 0.000 1.092 29 W HN -0.171 nan 8.180 nan 0.000 0.643 30 Q N 2.328 122.138 119.800 0.017 0.000 2.289 30 Q HA 0.309 4.646 4.340 -0.006 0.000 0.273 30 Q C -0.707 175.427 176.000 0.223 0.000 1.029 30 Q CA 0.267 56.137 55.803 0.112 0.000 0.896 30 Q CB 0.882 29.571 28.738 -0.081 0.000 1.182 30 Q HN 0.116 nan 8.270 nan 0.000 0.385 31 V N 5.435 125.519 119.914 0.284 0.000 2.769 31 V HA 0.482 4.599 4.120 -0.006 0.000 0.312 31 V C -0.361 175.955 176.094 0.370 0.000 1.061 31 V CA -0.919 61.554 62.300 0.290 0.000 0.931 31 V CB 1.902 33.861 31.823 0.227 0.000 1.010 31 V HN 0.938 nan 8.190 nan 0.000 0.433 32 M N 4.408 124.168 119.600 0.266 0.000 2.294 32 M HA 0.566 5.043 4.480 -0.006 0.000 0.335 32 M C -1.601 174.793 176.300 0.156 0.000 1.079 32 M CA -0.574 54.837 55.300 0.185 0.000 0.982 32 M CB 1.305 33.804 32.600 -0.169 0.000 1.651 32 M HN 0.560 nan 8.290 nan 0.000 0.437 33 L N 5.329 126.656 121.223 0.173 0.000 2.281 33 L HA 0.427 4.764 4.340 -0.006 0.000 0.285 33 L C -1.330 175.653 176.870 0.188 0.000 1.074 33 L CA -0.259 54.672 54.840 0.151 0.000 0.817 33 L CB 0.870 42.995 42.059 0.109 0.000 1.168 33 L HN 0.665 nan 8.230 nan 0.000 0.434 34 F N 4.474 124.420 119.950 -0.008 0.000 2.529 34 F HA 0.477 5.004 4.527 -0.000 0.000 0.320 34 F C 0.342 176.129 175.800 -0.020 0.000 1.118 34 F CA -0.619 57.365 58.000 -0.028 0.000 0.915 34 F CB 1.330 40.303 39.000 -0.045 0.000 1.161 34 F HN 0.395 nan 8.300 nan 0.000 0.445 35 R N 1.735 121.896 120.500 -0.566 0.000 2.611 35 R HA 0.421 4.757 4.340 -0.006 0.000 0.243 35 R C -0.286 175.745 176.300 -0.449 0.000 1.260 35 R CA -0.511 55.353 56.100 -0.392 0.000 1.095 35 R CB 0.621 30.721 30.300 -0.333 0.000 1.259 35 R HN 0.669 nan 8.270 nan 0.000 0.575 36 S N 2.244 117.879 115.700 -0.108 0.000 2.481 36 S HA 0.131 4.598 4.470 -0.006 0.000 0.282 36 S C -2.019 172.523 174.600 -0.097 0.000 1.243 36 S CA -0.965 57.181 58.200 -0.091 0.000 1.078 36 S CB 0.595 63.763 63.200 -0.054 0.000 0.916 36 S HN 0.350 nan 8.310 nan 0.000 0.495 37 P HA 0.118 nan 4.420 nan 0.000 0.279 37 P C -0.773 176.405 177.300 -0.203 0.000 1.239 37 P CA -0.586 62.447 63.100 -0.112 0.000 0.789 37 P CB 0.519 32.168 31.700 -0.086 0.000 0.933 38 Q N 2.534 122.220 119.800 -0.191 0.000 2.242 38 Q HA 0.012 4.349 4.340 -0.006 0.000 0.284 38 Q C 0.431 176.159 176.000 -0.454 0.000 1.130 38 Q CA 1.092 56.679 55.803 -0.359 0.000 0.940 38 Q CB -0.006 28.755 28.738 0.038 0.000 1.146 38 Q HN 0.600 nan 8.270 nan 0.000 0.388 39 E N 1.409 121.086 120.200 -0.873 0.000 2.388 39 E HA 0.404 4.751 4.350 -0.006 0.000 0.280 39 E C -1.334 174.988 176.600 -0.464 0.000 1.019 39 E CA -0.913 55.208 56.400 -0.465 0.000 0.806 39 E CB 0.928 30.489 29.700 -0.230 0.000 1.246 39 E HN 0.384 nan 8.360 nan 0.000 0.443 40 L N 2.605 123.773 121.223 -0.092 0.000 2.360 40 L HA 0.126 4.462 4.340 -0.006 0.000 0.276 40 L C -0.401 176.470 176.870 0.001 0.000 1.121 40 L CA -0.364 54.499 54.840 0.039 0.000 0.845 40 L CB 0.526 42.633 42.059 0.080 0.000 1.143 40 L HN 0.688 nan 8.230 nan 0.000 0.452 41 L N 5.072 126.307 121.223 0.020 0.000 2.349 41 L HA 0.300 4.637 4.340 -0.006 0.000 0.200 41 L C 0.279 177.191 176.870 0.071 0.000 1.064 41 L CA 0.739 55.592 54.840 0.022 0.000 0.821 41 L CB 0.041 42.100 42.059 -0.001 0.000 1.027 41 L HN 0.717 nan 8.230 nan 0.000 0.476 42 c N -2.966 115.696 118.600 0.105 0.000 3.249 42 c HA 0.653 5.220 4.570 -0.006 0.000 0.350 42 c C 0.353 174.561 174.090 0.196 0.000 1.431 42 c CA -0.924 55.482 56.329 0.128 0.000 1.209 42 c CB 0.919 43.468 42.510 0.064 0.000 1.546 42 c HN 0.437 nan 8.230 nan 0.000 0.450 43 G N 0.007 108.930 108.800 0.205 0.000 2.522 43 G HA2 0.881 4.837 3.960 -0.006 0.000 0.304 43 G HA3 0.881 4.837 3.960 -0.006 0.000 0.304 43 G C -0.654 174.367 174.900 0.202 0.000 1.210 43 G CA 0.447 45.701 45.100 0.256 0.000 0.960 43 G HN 1.718 nan 8.290 nan 0.000 0.497 44 A N -0.886 122.068 122.820 0.223 0.000 2.483 44 A HA 0.826 5.143 4.320 -0.006 0.000 0.294 44 A C -0.441 177.280 177.584 0.229 0.000 1.077 44 A CA 0.169 52.328 52.037 0.203 0.000 0.633 44 A CB 0.925 20.038 19.000 0.189 0.000 1.318 44 A HN 2.160 nan 8.150 nan 0.000 0.455 45 S N -0.650 115.186 115.700 0.226 0.000 2.549 45 S HA 0.696 5.163 4.470 -0.006 0.000 0.280 45 S C -1.272 173.470 174.600 0.236 0.000 1.109 45 S CA -0.570 57.782 58.200 0.253 0.000 0.905 45 S CB 1.455 64.798 63.200 0.239 0.000 1.081 45 S HN 1.891 nan 8.310 nan 0.000 0.477 46 L N 3.107 124.483 121.223 0.255 0.000 2.260 46 L HA 0.566 4.903 4.340 -0.006 0.000 0.289 46 L C 0.429 177.403 176.870 0.174 0.000 1.057 46 L CA -0.376 54.596 54.840 0.220 0.000 0.811 46 L CB 0.485 42.667 42.059 0.205 0.000 1.184 46 L HN 0.850 nan 8.230 nan 0.000 0.429 47 I N 1.414 122.093 120.570 0.182 0.000 4.082 47 I HA 0.452 4.619 4.170 -0.006 0.000 0.337 47 I C 0.362 176.568 176.117 0.148 0.000 1.352 47 I CA 0.147 61.522 61.300 0.126 0.000 1.097 47 I CB 0.119 38.193 38.000 0.123 0.000 1.048 47 I HN 0.590 nan 8.210 nan 0.000 0.393 48 S N 0.844 116.685 115.700 0.235 0.000 2.643 48 S HA 0.125 4.591 4.470 -0.006 0.000 0.266 48 S C -0.216 174.625 174.600 0.403 0.000 1.130 48 S CA 0.015 58.401 58.200 0.311 0.000 0.817 48 S CB 0.750 64.156 63.200 0.342 0.000 1.107 48 S HN 0.295 nan 8.310 nan 0.000 0.471 49 D N 0.860 121.510 120.400 0.416 0.000 2.309 49 D HA -0.106 4.531 4.640 -0.006 0.000 0.212 49 D C 1.207 177.577 176.300 0.116 0.000 0.968 49 D CA 1.389 55.531 54.000 0.236 0.000 0.882 49 D CB -0.407 40.336 40.800 -0.096 0.000 0.918 49 D HN 0.749 nan 8.370 nan 0.000 0.503 50 R N -2.356 118.197 120.500 0.088 0.000 2.566 50 R HA 0.300 4.637 4.340 -0.006 0.000 0.388 50 R C -0.876 175.229 176.300 -0.325 0.000 0.989 50 R CA -0.726 55.295 56.100 -0.132 0.000 1.164 50 R CB -0.504 29.648 30.300 -0.246 0.000 1.459 50 R HN -0.010 nan 8.270 nan 0.000 0.553 51 W N 1.140 122.505 121.300 0.109 0.000 2.600 51 W HA 0.554 5.211 4.660 -0.005 0.000 0.325 51 W C -0.767 175.822 176.519 0.117 0.000 1.034 51 W CA -0.856 56.550 57.345 0.102 0.000 1.226 51 W CB 2.237 31.739 29.460 0.071 0.000 1.379 51 W HN -0.287 nan 8.180 nan 0.000 0.466 52 V N 4.979 125.116 119.914 0.371 0.000 2.495 52 V HA 0.439 4.556 4.120 -0.006 0.000 0.298 52 V C -0.777 175.496 176.094 0.299 0.000 1.031 52 V CA -1.047 61.422 62.300 0.282 0.000 0.871 52 V CB 1.568 33.516 31.823 0.209 0.000 0.988 52 V HN 0.348 nan 8.190 nan 0.000 0.432 53 L N 4.481 125.855 121.223 0.252 0.000 2.317 53 L HA 0.884 5.221 4.340 -0.006 0.000 0.281 53 L C -0.062 176.931 176.870 0.206 0.000 1.024 53 L CA 0.932 55.914 54.840 0.238 0.000 0.810 53 L CB 1.847 44.033 42.059 0.212 0.000 1.240 53 L HN 0.853 nan 8.230 nan 0.000 0.427 54 T N 2.798 117.465 114.554 0.189 0.000 2.671 54 T HA 0.781 5.127 4.350 -0.006 0.000 0.300 54 T C -1.408 173.340 174.700 0.080 0.000 1.238 54 T CA -0.068 62.110 62.100 0.130 0.000 1.020 54 T CB 1.131 70.063 68.868 0.106 0.000 1.503 54 T HN 0.871 nan 8.240 nan 0.000 0.497 55 A N 0.795 123.607 122.820 -0.015 0.000 2.328 55 A HA 0.689 5.005 4.320 -0.006 0.000 0.284 55 A C 1.510 178.976 177.584 -0.197 0.000 1.160 55 A CA 0.298 52.271 52.037 -0.106 0.000 0.818 55 A CB 0.169 19.021 19.000 -0.248 0.000 1.087 55 A HN 1.214 nan 8.150 nan 0.000 0.504 56 A N 1.527 124.187 122.820 -0.267 0.000 2.024 56 A HA -0.182 4.135 4.320 -0.006 0.000 0.220 56 A C 1.767 179.126 177.584 -0.375 0.000 1.164 56 A CA 1.804 53.570 52.037 -0.452 0.000 0.643 56 A CB -0.969 17.422 19.000 -1.015 0.000 0.806 56 A HN 1.096 nan 8.150 nan 0.000 0.451 57 H N -2.179 116.754 119.070 -0.227 0.000 2.546 57 H HA -0.034 4.519 4.556 -0.006 0.000 0.277 57 H C 1.707 177.059 175.328 0.040 0.000 1.004 57 H CA 1.183 57.254 56.048 0.039 0.000 1.231 57 H CB -0.617 29.250 29.762 0.176 0.000 1.382 57 H HN 0.422 nan 8.280 nan 0.000 0.580 58 c N 1.154 119.597 118.600 -0.262 0.000 2.446 58 c HA 0.172 4.739 4.570 -0.006 0.000 0.279 58 c C 1.545 175.617 174.090 -0.031 0.000 1.366 58 c CA -0.100 56.146 56.329 -0.139 0.000 1.763 58 c CB -0.656 41.766 42.510 -0.147 0.000 1.929 58 c HN 0.354 nan 8.230 nan 0.000 0.509 59 L N -0.487 120.718 121.223 -0.030 0.000 2.365 59 L HA 0.415 4.751 4.340 -0.006 0.000 0.267 59 L C 0.488 177.359 176.870 0.002 0.000 1.033 59 L CA -0.030 54.804 54.840 -0.009 0.000 0.802 59 L CB 0.663 42.718 42.059 -0.007 0.000 1.267 59 L HN -0.071 nan 8.230 nan 0.000 0.457 60 T N -1.451 113.082 114.554 -0.035 0.000 2.936 60 T HA 0.171 4.518 4.350 -0.006 0.000 0.282 60 T C 0.825 175.502 174.700 -0.038 0.000 1.003 60 T CA -0.384 61.692 62.100 -0.040 0.000 1.005 60 T CB 1.211 70.055 68.868 -0.040 0.000 1.097 60 T HN 0.645 nan 8.240 nan 0.000 0.532 61 E N 1.307 121.478 120.200 -0.049 0.000 2.114 61 E HA -0.160 4.187 4.350 -0.006 0.000 0.199 61 E C 1.810 178.391 176.600 -0.031 0.000 1.008 61 E CA 1.679 58.052 56.400 -0.045 0.000 0.810 61 E CB -0.056 29.606 29.700 -0.064 0.000 0.739 61 E HN 0.487 nan 8.360 nan 0.000 0.456 62 N N 0.823 119.504 118.700 -0.032 0.000 2.512 62 N HA -0.092 4.644 4.740 -0.006 0.000 0.183 62 N C 0.393 175.889 175.510 -0.022 0.000 1.073 62 N CA 0.751 53.786 53.050 -0.025 0.000 0.911 62 N CB 0.092 38.563 38.487 -0.026 0.000 0.964 62 N HN 0.203 nan 8.380 nan 0.000 0.447 63 D N 0.532 120.917 120.400 -0.026 0.000 2.348 63 D HA 0.134 4.770 4.640 -0.006 0.000 0.211 63 D C 0.615 176.898 176.300 -0.028 0.000 0.998 63 D CA 0.370 54.351 54.000 -0.032 0.000 0.873 63 D CB 0.669 41.446 40.800 -0.038 0.000 0.925 63 D HN 0.247 nan 8.370 nan 0.000 0.524 64 L N -0.199 121.018 121.223 -0.010 0.000 2.309 64 L HA 0.557 4.894 4.340 -0.006 0.000 0.261 64 L C -0.477 176.420 176.870 0.044 0.000 1.021 64 L CA -0.917 53.931 54.840 0.013 0.000 0.823 64 L CB 2.260 44.330 42.059 0.017 0.000 1.366 64 L HN -0.332 nan 8.230 nan 0.000 0.423 65 L N 0.872 122.151 121.223 0.094 0.000 2.371 65 L HA 0.656 4.993 4.340 -0.006 0.000 0.262 65 L C -1.124 175.823 176.870 0.128 0.000 1.006 65 L CA -0.941 53.966 54.840 0.113 0.000 0.818 65 L CB 2.800 44.957 42.059 0.163 0.000 1.354 65 L HN 0.228 nan 8.230 nan 0.000 0.415 66 V N 2.778 122.748 119.914 0.093 0.000 2.409 66 V HA 0.472 4.589 4.120 -0.006 0.000 0.291 66 V C -0.456 175.682 176.094 0.072 0.000 1.020 66 V CA -0.528 61.830 62.300 0.096 0.000 0.848 66 V CB 1.798 33.675 31.823 0.089 0.000 0.990 66 V HN 0.619 nan 8.190 nan 0.000 0.430 67 R N 6.772 127.306 120.500 0.056 0.000 2.246 67 R HA 0.578 4.914 4.340 -0.006 0.000 0.332 67 R C -1.006 175.327 176.300 0.056 0.000 0.974 67 R CA -0.388 55.715 56.100 0.006 0.000 0.837 67 R CB 1.522 31.749 30.300 -0.121 0.000 1.145 67 R HN 0.571 nan 8.270 nan 0.000 0.467 68 I N 0.330 120.946 120.570 0.077 0.000 2.460 68 I HA 0.357 4.524 4.170 -0.006 0.000 0.298 68 I C 1.102 177.281 176.117 0.103 0.000 0.989 68 I CA -0.435 60.936 61.300 0.117 0.000 1.173 68 I CB 1.873 39.955 38.000 0.136 0.000 1.338 68 I HN 0.863 nan 8.210 nan 0.000 0.456 69 G N 3.607 112.483 108.800 0.127 0.000 2.132 69 G HA2 -0.210 3.747 3.960 -0.006 0.000 0.234 69 G HA3 -0.210 3.747 3.960 -0.006 0.000 0.234 69 G C 0.123 175.074 174.900 0.085 0.000 0.989 69 G CA -0.400 44.770 45.100 0.117 0.000 0.676 69 G HN 0.612 nan 8.290 nan 0.000 0.522 70 K N -0.886 119.600 120.400 0.144 0.000 2.107 70 K HA 0.567 4.884 4.320 -0.006 0.000 0.251 70 K C 0.873 177.693 176.600 0.367 0.000 1.012 70 K CA -0.345 56.044 56.287 0.171 0.000 0.920 70 K CB 1.041 33.577 32.500 0.060 0.000 1.033 70 K HN 0.344 nan 8.250 nan 0.000 0.478 71 H N -0.717 118.479 119.070 0.210 0.000 1.933 71 H HA 0.032 4.580 4.556 -0.014 0.000 0.174 71 H C -0.052 175.467 175.328 0.318 0.000 0.918 71 H CA 0.018 56.203 56.048 0.229 0.000 0.958 71 H CB 0.826 30.614 29.762 0.043 0.000 1.056 71 H HN 0.526 nan 8.280 nan 0.000 0.350 72 S N 1.415 117.190 115.700 0.125 0.000 2.528 72 S HA 0.115 4.581 4.470 -0.006 0.000 0.277 72 S C 1.320 175.860 174.600 -0.099 0.000 1.297 72 S CA -0.375 57.837 58.200 0.019 0.000 1.052 72 S CB 1.381 64.576 63.200 -0.009 0.000 0.917 72 S HN 0.539 nan 8.310 nan 0.000 0.492 73 R N 2.372 122.798 120.500 -0.124 0.000 2.073 73 R HA -0.064 4.272 4.340 -0.006 0.000 0.229 73 R C 1.792 177.893 176.300 -0.332 0.000 1.120 73 R CA 2.055 57.882 56.100 -0.454 0.000 0.967 73 R CB -0.633 29.585 30.300 -0.137 0.000 0.862 73 R HN 0.828 nan 8.270 nan 0.000 0.436 74 T N -2.501 111.960 114.554 -0.155 0.000 3.001 74 T HA 0.143 4.489 4.350 -0.006 0.000 0.251 74 T C 0.813 175.461 174.700 -0.085 0.000 1.040 74 T CA -0.462 61.578 62.100 -0.099 0.000 0.985 74 T CB 0.065 68.914 68.868 -0.033 0.000 1.011 74 T HN 0.143 nan 8.240 nan 0.000 0.509 75 R N 0.252 120.700 120.500 -0.087 0.000 2.404 75 R HA 0.455 4.792 4.340 -0.006 0.000 0.291 75 R C -0.055 176.201 176.300 -0.074 0.000 1.025 75 R CA -0.841 55.225 56.100 -0.056 0.000 0.991 75 R CB 0.474 30.740 30.300 -0.056 0.000 1.053 75 R HN 0.291 nan 8.270 nan 0.000 0.479 76 Y N 3.342 123.561 120.300 -0.135 0.000 2.557 76 Y HA 0.342 4.878 4.550 -0.024 0.000 0.436 76 Y C -0.492 175.340 175.900 -0.113 0.000 1.403 76 Y CA -0.399 57.610 58.100 -0.151 0.000 1.960 76 Y CB 0.590 38.971 38.460 -0.132 0.000 1.785 76 Y HN 0.656 nan 8.280 nan 0.000 0.640 77 R N 1.118 121.165 120.500 -0.755 0.000 2.536 77 R HA 0.212 4.549 4.340 -0.006 0.000 0.269 77 R C -0.839 175.299 176.300 -0.271 0.000 1.113 77 R CA -0.148 55.643 56.100 -0.515 0.000 0.948 77 R CB 0.625 30.814 30.300 -0.185 0.000 1.237 77 R HN 0.872 nan 8.270 nan 0.000 0.441 78 N N 1.707 120.303 118.700 -0.174 0.000 2.972 78 N HA -0.212 4.524 4.740 -0.006 0.000 0.225 78 N C 0.272 175.720 175.510 -0.102 0.000 0.883 78 N CA 2.140 55.134 53.050 -0.092 0.000 1.010 78 N CB -1.011 37.437 38.487 -0.065 0.000 1.052 78 N HN 0.642 nan 8.380 nan 0.000 0.598 79 I N 0.142 120.598 120.570 -0.190 0.000 3.518 79 I HA 0.030 4.196 4.170 -0.006 0.000 0.260 79 I C 0.990 177.031 176.117 -0.125 0.000 1.148 79 I CA -0.067 61.105 61.300 -0.214 0.000 1.440 79 I CB 0.058 37.802 38.000 -0.427 0.000 1.485 79 I HN 0.135 nan 8.210 nan 0.000 0.456 80 E N 2.755 122.850 120.200 -0.175 0.000 2.349 80 E HA 0.291 4.637 4.350 -0.006 0.000 0.262 80 E C -0.724 175.863 176.600 -0.022 0.000 1.088 80 E CA -0.519 55.828 56.400 -0.089 0.000 0.899 80 E CB 0.908 30.528 29.700 -0.133 0.000 1.044 80 E HN -0.075 nan 8.360 nan 0.000 0.420 81 K N 2.190 122.611 120.400 0.035 0.000 2.397 81 K HA 0.437 4.754 4.320 -0.006 0.000 0.253 81 K C -0.799 175.839 176.600 0.063 0.000 0.932 81 K CA -0.599 55.726 56.287 0.064 0.000 0.795 81 K CB 1.739 34.284 32.500 0.075 0.000 1.159 81 K HN 0.576 nan 8.250 nan 0.000 0.424 82 I N 1.855 122.466 120.570 0.067 0.000 2.321 82 I HA 0.247 4.414 4.170 -0.006 0.000 0.291 82 I C 0.065 176.204 176.117 0.038 0.000 0.998 82 I CA -0.395 60.932 61.300 0.045 0.000 1.227 82 I CB 1.600 39.618 38.000 0.030 0.000 1.368 82 I HN 0.308 nan 8.210 nan 0.000 0.466 83 S N 6.709 122.433 115.700 0.040 0.000 2.568 83 S HA 0.674 5.140 4.470 -0.006 0.000 0.302 83 S C -0.324 174.290 174.600 0.023 0.000 1.082 83 S CA -0.816 57.401 58.200 0.028 0.000 1.009 83 S CB 2.037 65.255 63.200 0.029 0.000 1.069 83 S HN 0.453 nan 8.310 nan 0.000 0.500 84 M N 2.097 121.701 119.600 0.006 0.000 2.478 84 M HA 0.494 4.971 4.480 -0.006 0.000 0.327 84 M C -1.129 175.161 176.300 -0.017 0.000 1.187 84 M CA -0.573 54.727 55.300 -0.000 0.000 1.022 84 M CB 0.843 33.438 32.600 -0.008 0.000 1.629 84 M HN 0.364 nan 8.290 nan 0.000 0.461 85 L N 1.056 122.267 121.223 -0.021 0.000 2.307 85 L HA 0.308 4.644 4.340 -0.006 0.000 0.282 85 L C 1.115 177.948 176.870 -0.060 0.000 1.051 85 L CA -0.171 54.644 54.840 -0.042 0.000 0.804 85 L CB 1.138 43.180 42.059 -0.028 0.000 1.197 85 L HN 0.833 nan 8.230 nan 0.000 0.431 86 E N 1.765 121.913 120.200 -0.086 0.000 2.166 86 E HA 0.062 4.408 4.350 -0.006 0.000 0.192 86 E C 0.124 176.661 176.600 -0.106 0.000 0.967 86 E CA 0.647 56.997 56.400 -0.085 0.000 0.840 86 E CB 0.706 30.352 29.700 -0.090 0.000 0.795 86 E HN 0.339 nan 8.360 nan 0.000 0.470 87 K N 0.338 120.655 120.400 -0.138 0.000 2.568 87 K HA 0.405 4.721 4.320 -0.006 0.000 0.273 87 K C -1.598 174.825 176.600 -0.294 0.000 0.951 87 K CA -0.599 55.526 56.287 -0.270 0.000 0.854 87 K CB 1.719 34.006 32.500 -0.354 0.000 1.424 87 K HN 0.032 nan 8.250 nan 0.000 0.427 88 I N 2.763 123.081 120.570 -0.420 0.000 2.474 88 I HA 0.374 4.541 4.170 -0.006 0.000 0.294 88 I C -1.109 174.764 176.117 -0.408 0.000 1.005 88 I CA -0.940 60.226 61.300 -0.224 0.000 1.113 88 I CB 1.400 39.345 38.000 -0.093 0.000 1.289 88 I HN 0.450 nan 8.210 nan 0.000 0.436 89 Y N 6.287 126.685 120.300 0.163 0.000 2.363 89 Y HA 0.510 5.056 4.550 -0.006 0.000 0.325 89 Y C -0.117 176.025 175.900 0.404 0.000 0.984 89 Y CA -0.535 57.701 58.100 0.227 0.000 1.248 89 Y CB 1.307 39.873 38.460 0.178 0.000 1.116 89 Y HN 0.289 nan 8.280 nan 0.000 0.470 90 I N 2.693 123.513 120.570 0.417 0.000 2.392 90 I HA 0.183 4.350 4.170 -0.006 0.000 0.295 90 I C 0.239 176.500 176.117 0.240 0.000 0.985 90 I CA -0.913 60.559 61.300 0.286 0.000 1.221 90 I CB 1.156 39.255 38.000 0.166 0.000 1.366 90 I HN 0.655 nan 8.210 nan 0.000 0.467 91 H N 8.377 127.269 119.070 -0.296 0.000 3.125 91 H HA -0.002 4.550 4.556 -0.006 0.000 0.310 91 H C -1.384 173.849 175.328 -0.158 0.000 0.980 91 H CA -0.564 55.045 56.048 -0.732 0.000 1.422 91 H CB 0.937 30.132 29.762 -0.945 0.000 1.432 91 H HN 0.329 nan 8.280 nan 0.000 0.577 92 P HA -0.193 nan 4.420 nan 0.000 0.219 92 P C 0.231 177.641 177.300 0.183 0.000 1.146 92 P CA 1.450 64.603 63.100 0.088 0.000 0.808 92 P CB 0.309 32.033 31.700 0.040 0.000 0.779 93 R N -1.488 119.224 120.500 0.355 0.000 2.552 93 R HA 0.131 4.467 4.340 -0.006 0.000 0.314 93 R C 0.304 176.671 176.300 0.111 0.000 1.041 93 R CA -0.689 55.533 56.100 0.203 0.000 1.076 93 R CB -0.478 29.916 30.300 0.157 0.000 1.290 93 R HN 0.162 nan 8.270 nan 0.000 0.563 94 Y N 2.161 122.484 120.300 0.037 0.000 2.632 94 Y HA -0.004 4.543 4.550 -0.005 0.000 0.329 94 Y C -0.071 175.834 175.900 0.008 0.000 1.174 94 Y CA -0.784 57.310 58.100 -0.010 0.000 1.469 94 Y CB 0.182 38.688 38.460 0.078 0.000 1.242 94 Y HN -0.091 nan 8.280 nan 0.000 0.540 95 N N 8.585 127.128 118.700 -0.261 0.000 2.801 95 N HA 0.044 4.780 4.740 -0.006 0.000 0.235 95 N C -0.356 174.796 175.510 -0.597 0.000 1.069 95 N CA -0.619 52.150 53.050 -0.467 0.000 0.946 95 N CB -0.157 38.160 38.487 -0.283 0.000 1.212 95 N HN 0.823 nan 8.380 nan 0.000 0.509 96 W N 3.681 124.463 121.300 -0.864 0.000 2.423 96 W HA 0.198 4.855 4.660 -0.005 0.000 0.447 96 W C 0.867 177.193 176.519 -0.321 0.000 0.711 96 W CA -0.609 56.360 57.345 -0.626 0.000 2.283 96 W CB -0.744 28.363 29.460 -0.589 0.000 0.914 96 W HN 0.532 nan 8.180 nan 0.000 0.641 97 E N 3.213 123.213 120.200 -0.334 0.000 2.164 97 E HA -0.358 3.989 4.350 -0.006 0.000 0.233 97 E C 1.161 177.582 176.600 -0.299 0.000 1.073 97 E CA 3.035 59.271 56.400 -0.273 0.000 0.941 97 E CB -0.215 29.336 29.700 -0.249 0.000 0.820 97 E HN 0.417 nan 8.360 nan 0.000 0.486 98 N N -0.539 117.983 118.700 -0.297 0.000 2.241 98 N HA 0.060 4.797 4.740 -0.006 0.000 0.238 98 N C 0.148 175.469 175.510 -0.315 0.000 1.244 98 N CA 0.024 52.844 53.050 -0.383 0.000 0.880 98 N CB 0.384 38.699 38.487 -0.287 0.000 1.179 98 N HN 0.342 nan 8.380 nan 0.000 0.513 99 L N -0.000 121.116 121.223 -0.178 0.000 3.865 99 L HA -0.218 4.119 4.340 -0.006 0.000 0.408 99 L C -0.600 176.362 176.870 0.153 0.000 1.209 99 L CA 0.663 55.542 54.840 0.064 0.000 0.940 99 L CB -1.718 40.384 42.059 0.073 0.000 1.971 99 L HN 0.307 nan 8.230 nan 0.000 0.899 100 D N 1.133 121.560 120.400 0.044 0.000 2.424 100 D HA 0.224 4.861 4.640 -0.006 0.000 0.244 100 D C 0.984 177.317 176.300 0.055 0.000 1.134 100 D CA 0.365 54.389 54.000 0.040 0.000 0.881 100 D CB 0.457 41.234 40.800 -0.039 0.000 1.191 100 D HN 0.212 nan 8.370 nan 0.000 0.445 101 R N 1.640 122.129 120.500 -0.019 0.000 3.332 101 R HA -0.206 4.131 4.340 -0.006 0.000 0.263 101 R C -0.774 175.494 176.300 -0.053 0.000 1.053 101 R CA 0.442 56.427 56.100 -0.192 0.000 0.705 101 R CB -1.650 28.315 30.300 -0.558 0.000 1.166 101 R HN 0.429 nan 8.270 nan 0.000 0.427 102 D N 1.385 121.828 120.400 0.071 0.000 2.551 102 D HA 0.328 4.965 4.640 -0.006 0.000 0.223 102 D C -0.183 176.094 176.300 -0.038 0.000 1.144 102 D CA 0.173 54.194 54.000 0.035 0.000 1.025 102 D CB 0.129 41.064 40.800 0.224 0.000 1.085 102 D HN 0.386 nan 8.370 nan 0.000 0.506 103 I N 0.963 121.455 120.570 -0.129 0.000 2.827 103 I HA 0.690 4.857 4.170 -0.006 0.000 0.298 103 I C -1.837 174.295 176.117 0.025 0.000 1.235 103 I CA -0.651 60.649 61.300 -0.001 0.000 1.021 103 I CB 1.809 39.859 38.000 0.083 0.000 1.259 103 I HN 0.266 nan 8.210 nan 0.000 0.427 104 A N 6.909 129.863 122.820 0.222 0.000 2.589 104 A HA 0.757 5.074 4.320 -0.006 0.000 0.296 104 A C -2.139 175.702 177.584 0.429 0.000 1.062 104 A CA -0.476 51.778 52.037 0.361 0.000 0.686 104 A CB 1.583 20.683 19.000 0.166 0.000 1.282 104 A HN 0.622 nan 8.150 nan 0.000 0.404 105 L N 1.440 122.976 121.223 0.521 0.000 2.334 105 L HA 0.735 5.071 4.340 -0.006 0.000 0.273 105 L C -0.420 176.771 176.870 0.535 0.000 1.013 105 L CA -0.392 54.730 54.840 0.471 0.000 0.816 105 L CB 1.987 44.236 42.059 0.316 0.000 1.278 105 L HN 0.784 nan 8.230 nan 0.000 0.431 106 M N 3.295 123.188 119.600 0.488 0.000 2.259 106 M HA 0.391 4.868 4.480 -0.006 0.000 0.304 106 M C -0.835 175.542 176.300 0.129 0.000 1.019 106 M CA -0.457 55.019 55.300 0.293 0.000 0.922 106 M CB 2.289 34.989 32.600 0.167 0.000 1.600 106 M HN 0.326 nan 8.290 nan 0.000 0.433 107 K N 3.829 124.151 120.400 -0.130 0.000 2.183 107 K HA 0.609 4.926 4.320 -0.006 0.000 0.274 107 K C -1.209 175.185 176.600 -0.344 0.000 1.009 107 K CA -0.461 55.411 56.287 -0.691 0.000 0.888 107 K CB 0.959 32.957 32.500 -0.836 0.000 1.078 107 K HN 0.712 nan 8.250 nan 0.000 0.459 108 L N 4.660 125.679 121.223 -0.340 0.000 2.395 108 L HA 0.183 4.519 4.340 -0.006 0.000 0.269 108 L C 1.517 178.292 176.870 -0.157 0.000 1.133 108 L CA -0.360 54.377 54.840 -0.171 0.000 0.812 108 L CB 0.937 42.930 42.059 -0.110 0.000 1.125 108 L HN 0.762 nan 8.230 nan 0.000 0.452 109 K N 1.147 121.490 120.400 -0.094 0.000 2.032 109 K HA -0.082 4.235 4.320 -0.006 0.000 0.209 109 K C 0.133 176.692 176.600 -0.068 0.000 1.048 109 K CA 1.585 57.829 56.287 -0.073 0.000 0.927 109 K CB 0.132 32.605 32.500 -0.046 0.000 0.712 109 K HN 0.470 nan 8.250 nan 0.000 0.441 110 K N 0.237 120.601 120.400 -0.060 0.000 2.426 110 K HA 0.324 4.641 4.320 -0.006 0.000 0.251 110 K C -2.754 173.812 176.600 -0.055 0.000 0.941 110 K CA -2.195 54.061 56.287 -0.051 0.000 0.808 110 K CB 2.076 34.556 32.500 -0.033 0.000 1.265 110 K HN -0.226 nan 8.250 nan 0.000 0.432 111 P HA -0.015 nan 4.420 nan 0.000 0.269 111 P C -0.773 176.492 177.300 -0.058 0.000 1.209 111 P CA -0.538 62.523 63.100 -0.066 0.000 0.776 111 P CB 0.531 32.180 31.700 -0.085 0.000 0.876 112 V N -0.316 119.576 119.914 -0.037 0.000 2.617 112 V HA 0.768 4.885 4.120 -0.006 0.000 0.298 112 V C 0.060 176.085 176.094 -0.115 0.000 1.048 112 V CA -1.272 61.026 62.300 -0.003 0.000 0.964 112 V CB 1.000 32.890 31.823 0.113 0.000 1.004 112 V HN 0.590 nan 8.190 nan 0.000 0.466 113 A N 3.780 126.564 122.820 -0.061 0.000 2.289 113 A HA 0.744 5.061 4.320 -0.006 0.000 0.298 113 A C -0.324 177.305 177.584 0.075 0.000 1.208 113 A CA -0.395 51.573 52.037 -0.115 0.000 0.845 113 A CB -0.132 18.844 19.000 -0.040 0.000 1.125 113 A HN 0.643 nan 8.150 nan 0.000 0.517 114 F N 1.650 121.640 119.950 0.067 0.000 2.444 114 F HA 0.503 5.026 4.527 -0.007 0.000 0.331 114 F C 1.356 177.203 175.800 0.078 0.000 1.167 114 F CA 0.062 58.118 58.000 0.094 0.000 1.262 114 F CB 0.755 39.833 39.000 0.130 0.000 1.196 114 F HN 0.781 nan 8.300 nan 0.000 0.583 115 S N -0.801 115.068 115.700 0.281 0.000 2.724 115 S HA 0.308 4.774 4.470 -0.006 0.000 0.278 115 S C 0.002 174.567 174.600 -0.059 0.000 1.190 115 S CA -0.750 57.510 58.200 0.101 0.000 0.860 115 S CB 1.115 64.386 63.200 0.119 0.000 1.206 115 S HN 0.334 nan 8.310 nan 0.000 0.507 116 D N 0.044 120.257 120.400 -0.312 0.000 2.263 116 D HA 0.049 4.686 4.640 -0.006 0.000 0.208 116 D C 0.698 176.611 176.300 -0.644 0.000 0.971 116 D CA 1.484 55.139 54.000 -0.575 0.000 0.867 116 D CB -0.288 39.975 40.800 -0.894 0.000 0.929 116 D HN 0.598 nan 8.370 nan 0.000 0.492 117 Y N -0.700 119.580 120.300 -0.033 0.000 2.444 117 Y HA 0.378 4.933 4.550 0.008 0.000 0.249 117 Y C 0.658 176.540 175.900 -0.030 0.000 1.134 117 Y CA -0.269 57.797 58.100 -0.056 0.000 1.261 117 Y CB 0.776 39.212 38.460 -0.041 0.000 1.143 117 Y HN -0.201 nan 8.280 nan 0.000 0.523 118 I N 0.528 121.171 120.570 0.122 0.000 2.468 118 I HA 0.357 4.523 4.170 -0.006 0.000 0.284 118 I C -1.319 174.858 176.117 0.100 0.000 1.038 118 I CA -0.534 60.852 61.300 0.143 0.000 1.083 118 I CB 1.617 39.760 38.000 0.238 0.000 1.223 118 I HN 0.041 nan 8.210 nan 0.000 0.443 119 H N 7.256 126.225 119.070 -0.169 0.000 3.123 119 H HA 0.387 4.939 4.556 -0.007 0.000 0.346 119 H C -2.962 172.260 175.328 -0.177 0.000 1.138 119 H CA -0.937 54.877 56.048 -0.390 0.000 1.273 119 H CB 3.027 32.675 29.762 -0.190 0.000 1.926 119 H HN 0.202 nan 8.280 nan 0.000 0.524 120 P HA 0.116 nan 4.420 nan 0.000 0.274 120 P C -0.523 176.748 177.300 -0.049 0.000 1.231 120 P CA -0.308 62.662 63.100 -0.216 0.000 0.790 120 P CB 1.876 33.397 31.700 -0.298 0.000 0.951 121 V N 2.850 122.716 119.914 -0.080 0.000 2.863 121 V HA 0.228 4.345 4.120 -0.006 0.000 0.307 121 V C -0.005 175.910 176.094 -0.298 0.000 1.061 121 V CA -0.354 61.672 62.300 -0.456 0.000 1.024 121 V CB 1.207 32.506 31.823 -0.872 0.000 1.049 121 V HN 0.703 nan 8.190 nan 0.000 0.471 122 C N 5.066 124.133 119.300 -0.389 0.000 2.398 122 C HA 0.528 4.984 4.460 -0.006 0.000 0.364 122 C C 0.115 175.058 174.990 -0.078 0.000 1.219 122 C CA -0.840 57.995 59.018 -0.305 0.000 2.312 122 C CB 0.252 27.544 27.740 -0.747 0.000 2.428 122 C HN 0.720 nan 8.230 nan 0.000 0.564 123 L N 4.443 125.720 121.223 0.090 0.000 2.309 123 L HA 0.428 4.765 4.340 -0.006 0.000 0.282 123 L C -1.812 175.273 176.870 0.359 0.000 1.036 123 L CA -1.380 53.581 54.840 0.201 0.000 0.806 123 L CB 1.328 43.474 42.059 0.144 0.000 1.220 123 L HN 0.474 nan 8.230 nan 0.000 0.429 124 P HA 0.090 nan 4.420 nan 0.000 0.272 124 P C -1.556 175.819 177.300 0.125 0.000 1.230 124 P CA -0.320 62.853 63.100 0.121 0.000 0.788 124 P CB 0.872 32.573 31.700 0.002 0.000 0.949 125 D N -0.967 119.372 120.400 -0.101 0.000 2.392 125 D HA 0.306 4.943 4.640 -0.006 0.000 0.246 125 D C 1.443 177.470 176.300 -0.454 0.000 1.013 125 D CA -1.005 52.958 54.000 -0.061 0.000 0.993 125 D CB 1.109 41.887 40.800 -0.038 0.000 1.219 125 D HN 0.194 nan 8.370 nan 0.000 0.538 126 R N -0.281 119.993 120.500 -0.376 0.000 2.112 126 R HA -0.222 4.115 4.340 -0.006 0.000 0.242 126 R C 1.424 177.434 176.300 -0.483 0.000 1.137 126 R CA 1.720 57.464 56.100 -0.594 0.000 0.944 126 R CB -0.145 30.096 30.300 -0.099 0.000 0.857 126 R HN 0.546 nan 8.270 nan 0.000 0.435 127 E N 0.039 120.064 120.200 -0.292 0.000 2.106 127 E HA -0.055 4.291 4.350 -0.006 0.000 0.192 127 E C 0.394 176.821 176.600 -0.289 0.000 0.984 127 E CA 0.801 57.057 56.400 -0.240 0.000 0.806 127 E CB -0.279 29.327 29.700 -0.157 0.000 0.750 127 E HN 0.278 nan 8.360 nan 0.000 0.458 128 T N 2.128 116.462 114.554 -0.366 0.000 2.784 128 T HA 0.175 4.521 4.350 -0.006 0.000 0.291 128 T C 1.292 175.754 174.700 -0.397 0.000 0.942 128 T CA 0.321 62.162 62.100 -0.432 0.000 1.161 128 T CB 0.329 68.773 68.868 -0.708 0.000 0.885 128 T HN 0.199 nan 8.240 nan 0.000 0.534 129 L N 1.558 122.706 121.223 -0.124 0.000 2.346 129 L HA -0.148 4.188 4.340 -0.006 0.000 0.468 129 L C 0.738 177.513 176.870 -0.158 0.000 0.714 129 L CA 0.458 55.283 54.840 -0.025 0.000 3.079 129 L CB -1.009 41.021 42.059 -0.049 0.000 0.758 129 L HN 0.516 nan 8.230 nan 0.000 0.731 130 L N 2.742 123.804 121.223 -0.270 0.000 2.376 130 L HA 0.149 4.486 4.340 -0.006 0.000 0.250 130 L C 0.234 176.867 176.870 -0.395 0.000 1.335 130 L CA 0.710 55.337 54.840 -0.355 0.000 1.214 130 L CB -0.019 41.809 42.059 -0.384 0.000 1.395 130 L HN 0.221 nan 8.230 nan 0.000 0.424 131 Q N 1.518 120.996 119.800 -0.537 0.000 2.347 131 Q HA 0.515 4.852 4.340 -0.006 0.000 0.271 131 Q C -0.234 175.506 176.000 -0.434 0.000 1.064 131 Q CA -0.838 54.599 55.803 -0.610 0.000 0.800 131 Q CB 2.657 30.765 28.738 -1.050 0.000 1.304 131 Q HN 0.536 nan 8.270 nan 0.000 0.438 132 A N 1.048 123.714 122.820 -0.257 0.000 2.584 132 A HA 0.340 4.657 4.320 -0.006 0.000 0.239 132 A C 1.252 178.810 177.584 -0.043 0.000 1.043 132 A CA 1.443 53.400 52.037 -0.133 0.000 0.756 132 A CB -0.620 18.317 19.000 -0.106 0.000 0.963 132 A HN 1.097 nan 8.150 nan 0.000 0.511 133 G N 0.994 109.811 108.800 0.028 0.000 2.345 133 G HA2 -0.229 3.728 3.960 -0.006 0.000 0.218 133 G HA3 -0.229 3.728 3.960 -0.006 0.000 0.218 133 G C 0.178 175.211 174.900 0.222 0.000 1.058 133 G CA 0.262 45.434 45.100 0.120 0.000 0.632 133 G HN 0.851 nan 8.290 nan 0.000 0.508 134 Y N 2.340 122.610 120.300 -0.049 0.000 2.497 134 Y HA 0.506 5.052 4.550 -0.006 0.000 0.334 134 Y C 1.264 177.148 175.900 -0.026 0.000 1.199 134 Y CA -0.304 57.768 58.100 -0.046 0.000 1.425 134 Y CB 0.495 38.914 38.460 -0.068 0.000 1.291 134 Y HN 0.189 nan 8.280 nan 0.000 0.562 135 K N 1.549 121.997 120.400 0.080 0.000 2.110 135 K HA 0.666 4.983 4.320 -0.006 0.000 0.263 135 K C 0.303 176.896 176.600 -0.013 0.000 0.975 135 K CA -0.570 55.738 56.287 0.035 0.000 0.895 135 K CB 1.495 33.995 32.500 0.001 0.000 1.060 135 K HN 0.856 nan 8.250 nan 0.000 0.448 136 G N 0.894 109.621 108.800 -0.120 0.000 3.013 136 G HA2 0.563 4.520 3.960 -0.006 0.000 0.278 136 G HA3 0.563 4.520 3.960 -0.006 0.000 0.278 136 G C -1.409 173.146 174.900 -0.575 0.000 1.353 136 G CA -0.624 44.094 45.100 -0.637 0.000 1.043 136 G HN 0.511 nan 8.290 nan 0.000 0.523 137 R N -0.598 119.496 120.500 -0.676 0.000 2.575 137 R HA 0.614 4.951 4.340 -0.006 0.000 0.293 137 R C -1.695 174.442 176.300 -0.273 0.000 0.983 137 R CA -0.429 55.495 56.100 -0.294 0.000 0.887 137 R CB 2.194 32.448 30.300 -0.077 0.000 1.184 137 R HN 0.356 nan 8.270 nan 0.000 0.445 138 V N 2.860 122.722 119.914 -0.086 0.000 2.628 138 V HA 0.591 4.707 4.120 -0.006 0.000 0.306 138 V C -0.289 175.814 176.094 0.015 0.000 1.045 138 V CA -0.624 61.707 62.300 0.051 0.000 0.905 138 V CB 1.985 33.933 31.823 0.207 0.000 0.997 138 V HN 0.997 nan 8.190 nan 0.000 0.436 139 T N 0.248 114.806 114.554 0.006 0.000 2.909 139 T HA 0.945 5.291 4.350 -0.006 0.000 0.299 139 T C -0.273 174.343 174.700 -0.140 0.000 1.073 139 T CA -0.274 61.762 62.100 -0.106 0.000 0.999 139 T CB 2.091 70.853 68.868 -0.177 0.000 1.098 139 T HN 1.460 nan 8.240 nan 0.000 0.477 140 G N -0.084 108.551 108.800 -0.275 0.000 2.356 140 G HA2 0.424 4.381 3.960 -0.006 0.000 0.294 140 G HA3 0.424 4.381 3.960 -0.006 0.000 0.294 140 G C -1.334 173.394 174.900 -0.286 0.000 1.423 140 G CA -0.854 44.093 45.100 -0.256 0.000 0.806 140 G HN 0.671 nan 8.290 nan 0.000 0.527 141 W N 1.199 122.521 121.300 0.037 0.000 3.067 141 W HA 0.396 5.058 4.660 0.004 0.000 0.417 141 W C 1.011 177.552 176.519 0.037 0.000 1.029 141 W CA -0.211 57.147 57.345 0.021 0.000 1.992 141 W CB 0.868 30.340 29.460 0.020 0.000 1.122 141 W HN 0.800 nan 8.180 nan 0.000 0.681 142 G N 1.367 110.293 108.800 0.210 0.000 2.611 142 G HA2 0.016 3.973 3.960 -0.006 0.000 0.273 142 G HA3 0.016 3.973 3.960 -0.006 0.000 0.273 142 G C 0.254 175.227 174.900 0.120 0.000 1.305 142 G CA -0.502 44.694 45.100 0.159 0.000 1.010 142 G HN -0.095 nan 8.290 nan 0.000 0.509 143 N N -0.592 118.168 118.700 0.100 0.000 2.407 143 N HA -0.006 4.730 4.740 -0.006 0.000 0.250 143 N C 1.259 176.810 175.510 0.068 0.000 1.236 143 N CA -0.046 53.051 53.050 0.079 0.000 0.879 143 N CB 1.166 39.695 38.487 0.069 0.000 1.088 143 N HN 0.324 nan 8.380 nan 0.000 0.450 144 L N 0.232 121.490 121.223 0.059 0.000 2.554 144 L HA 0.098 4.434 4.340 -0.006 0.000 0.226 144 L C 0.701 177.597 176.870 0.044 0.000 1.137 144 L CA 0.680 55.550 54.840 0.049 0.000 0.863 144 L CB -0.089 41.995 42.059 0.043 0.000 0.985 144 L HN 0.471 nan 8.230 nan 0.000 0.451 145 K N -0.928 119.498 120.400 0.045 0.000 2.658 145 K HA 0.521 4.838 4.320 -0.006 0.000 0.293 145 K C -1.074 175.550 176.600 0.041 0.000 1.026 145 K CA -0.529 55.781 56.287 0.039 0.000 0.871 145 K CB 1.369 33.889 32.500 0.032 0.000 1.524 145 K HN -0.165 nan 8.250 nan 0.000 0.400 146 E N -0.514 119.708 120.200 0.037 0.000 5.916 146 E HA 0.102 4.448 4.350 -0.006 0.000 0.544 146 E C -1.426 175.195 176.600 0.036 0.000 1.881 146 E CA 0.139 56.560 56.400 0.036 0.000 2.996 146 E CB -0.385 29.339 29.700 0.041 0.000 0.824 146 E HN 0.692 nan 8.360 nan 0.000 0.284 151 Q N 1.968 121.800 119.800 0.055 0.000 2.241 151 Q HA 0.452 4.789 4.340 -0.006 0.000 0.254 151 Q C -2.162 173.882 176.000 0.074 0.000 0.917 151 Q CA -1.482 54.365 55.803 0.073 0.000 0.919 151 Q CB 2.299 31.079 28.738 0.071 0.000 1.237 151 Q HN 0.369 nan 8.270 nan 0.000 0.434 152 P HA 0.090 nan 4.420 nan 0.000 0.276 152 P C 0.207 177.566 177.300 0.097 0.000 1.252 152 P CA -0.135 63.017 63.100 0.087 0.000 0.802 152 P CB 1.231 32.985 31.700 0.089 0.000 1.035 153 S N -0.019 115.721 115.700 0.066 0.000 2.421 153 S HA 0.082 4.549 4.470 -0.006 0.000 0.224 153 S C 0.892 175.526 174.600 0.056 0.000 1.035 153 S CA 0.563 58.794 58.200 0.051 0.000 0.953 153 S CB -0.378 62.840 63.200 0.031 0.000 0.810 153 S HN 0.455 nan 8.310 nan 0.000 0.497 154 V N -0.284 119.642 119.914 0.021 0.000 3.126 154 V HA 0.689 4.805 4.120 -0.006 0.000 0.314 154 V C -0.266 175.767 176.094 -0.102 0.000 1.138 154 V CA -1.472 60.762 62.300 -0.109 0.000 1.034 154 V CB 1.121 32.695 31.823 -0.414 0.000 1.075 154 V HN 0.233 nan 8.190 nan 0.000 0.442 155 L N 2.775 123.819 121.223 -0.298 0.000 2.578 155 L HA 0.238 4.575 4.340 -0.006 0.000 0.279 155 L C 0.278 176.926 176.870 -0.370 0.000 1.227 155 L CA 1.205 55.651 54.840 -0.657 0.000 0.900 155 L CB -0.141 41.497 42.059 -0.702 0.000 1.144 155 L HN 0.858 nan 8.230 nan 0.000 0.496 156 Q N 3.740 123.342 119.800 -0.330 0.000 2.204 156 Q HA 0.684 5.021 4.340 -0.006 0.000 0.254 156 Q C -1.069 174.836 176.000 -0.159 0.000 0.981 156 Q CA -0.584 55.119 55.803 -0.166 0.000 0.897 156 Q CB 2.267 30.951 28.738 -0.090 0.000 1.273 156 Q HN 0.577 nan 8.270 nan 0.000 0.464 157 V N -0.008 119.854 119.914 -0.087 0.000 2.932 157 V HA 0.759 4.876 4.120 -0.006 0.000 0.307 157 V C -1.765 174.320 176.094 -0.015 0.000 1.147 157 V CA -0.634 61.626 62.300 -0.067 0.000 0.951 157 V CB 2.382 34.154 31.823 -0.084 0.000 1.031 157 V HN 0.521 nan 8.190 nan 0.000 0.426 158 V N 5.570 125.488 119.914 0.008 0.000 2.932 158 V HA 0.678 4.795 4.120 -0.006 0.000 0.307 158 V C -1.388 174.733 176.094 0.045 0.000 1.147 158 V CA -0.619 61.711 62.300 0.050 0.000 0.951 158 V CB 2.623 34.497 31.823 0.085 0.000 1.031 158 V HN 1.012 nan 8.190 nan 0.000 0.426 159 N N 5.963 124.706 118.700 0.072 0.000 2.419 159 N HA 0.718 5.455 4.740 -0.006 0.000 0.277 159 N C -1.163 174.384 175.510 0.061 0.000 1.006 159 N CA -0.165 52.911 53.050 0.043 0.000 0.923 159 N CB 1.799 40.325 38.487 0.065 0.000 1.140 159 N HN 0.604 nan 8.380 nan 0.000 0.488 160 L N 2.556 123.769 121.223 -0.016 0.000 2.401 160 L HA 0.593 4.929 4.340 -0.006 0.000 0.266 160 L C -2.392 174.416 176.870 -0.102 0.000 0.991 160 L CA -1.942 52.823 54.840 -0.125 0.000 0.818 160 L CB 3.066 45.138 42.059 0.021 0.000 1.321 160 L HN 0.258 nan 8.230 nan 0.000 0.413 161 P HA 0.221 nan 4.420 nan 0.000 0.282 161 P C -0.771 176.508 177.300 -0.035 0.000 1.249 161 P CA -0.427 62.605 63.100 -0.114 0.000 0.806 161 P CB 1.202 32.797 31.700 -0.174 0.000 0.984 162 I N 2.351 122.933 120.570 0.019 0.000 2.634 162 I HA 0.104 4.271 4.170 -0.006 0.000 0.284 162 I C 0.731 176.791 176.117 -0.095 0.000 1.124 162 I CA -0.241 61.036 61.300 -0.039 0.000 1.417 162 I CB 0.565 38.502 38.000 -0.106 0.000 1.396 162 I HN 0.099 nan 8.210 nan 0.000 0.571 163 V N 5.456 125.278 119.914 -0.154 0.000 2.732 163 V HA 0.237 4.354 4.120 -0.006 0.000 0.310 163 V C -0.002 175.977 176.094 -0.191 0.000 1.053 163 V CA -0.995 61.167 62.300 -0.229 0.000 0.957 163 V CB 1.881 33.413 31.823 -0.485 0.000 1.018 163 V HN 0.665 nan 8.190 nan 0.000 0.452 164 E N 1.815 121.919 120.200 -0.160 0.000 2.414 164 E HA 0.114 4.460 4.350 -0.006 0.000 0.263 164 E C 1.038 177.578 176.600 -0.100 0.000 1.000 164 E CA 0.017 56.352 56.400 -0.108 0.000 0.914 164 E CB 0.416 30.069 29.700 -0.078 0.000 0.948 164 E HN 0.520 nan 8.360 nan 0.000 0.444 165 R N 4.035 124.506 120.500 -0.048 0.000 2.113 165 R HA -0.174 4.162 4.340 -0.006 0.000 0.244 165 R C -0.825 175.480 176.300 0.008 0.000 1.142 165 R CA 1.836 57.935 56.100 -0.002 0.000 0.953 165 R CB -0.943 29.375 30.300 0.030 0.000 0.860 165 R HN 0.467 nan 8.270 nan 0.000 0.438 166 P HA -0.150 nan 4.420 nan 0.000 0.215 166 P C 1.204 178.513 177.300 0.014 0.000 1.153 166 P CA 1.285 64.394 63.100 0.014 0.000 0.853 166 P CB 0.051 31.754 31.700 0.005 0.000 0.788 167 V N -0.934 118.962 119.914 -0.031 0.000 2.427 167 V HA -0.259 3.858 4.120 -0.006 0.000 0.248 167 V C 2.500 178.567 176.094 -0.046 0.000 1.051 167 V CA 1.836 64.108 62.300 -0.047 0.000 1.048 167 V CB -1.544 30.193 31.823 -0.142 0.000 0.666 167 V HN 0.212 nan 8.190 nan 0.000 0.456 168 c N -0.017 118.528 118.600 -0.090 0.000 2.432 168 c HA -0.153 4.413 4.570 -0.006 0.000 0.277 168 c C 2.777 177.030 174.090 0.272 0.000 1.249 168 c CA 0.998 57.339 56.329 0.021 0.000 1.725 168 c CB -0.949 41.555 42.510 -0.010 0.000 2.028 168 c HN 0.538 nan 8.230 nan 0.000 0.477 169 K N 0.622 121.134 120.400 0.186 0.000 2.057 169 K HA -0.123 4.193 4.320 -0.006 0.000 0.206 169 K C 1.297 177.987 176.600 0.151 0.000 1.050 169 K CA 1.445 57.835 56.287 0.172 0.000 0.935 169 K CB -0.254 32.312 32.500 0.110 0.000 0.715 169 K HN 0.420 nan 8.250 nan 0.000 0.439 170 D N -0.005 120.472 120.400 0.128 0.000 2.378 170 D HA -0.065 4.572 4.640 -0.006 0.000 0.227 170 D C 1.569 177.961 176.300 0.153 0.000 1.012 170 D CA 0.753 54.823 54.000 0.117 0.000 0.905 170 D CB 0.150 41.004 40.800 0.090 0.000 0.895 170 D HN 0.184 nan 8.370 nan 0.000 0.532 171 S N -1.833 114.000 115.700 0.222 0.000 2.524 171 S HA 0.070 4.537 4.470 -0.006 0.000 0.216 171 S C 0.959 175.703 174.600 0.239 0.000 0.987 171 S CA -0.105 58.254 58.200 0.266 0.000 0.909 171 S CB 0.618 64.081 63.200 0.437 0.000 0.781 171 S HN 0.069 nan 8.310 nan 0.000 0.521 172 T N 0.009 114.697 114.554 0.223 0.000 2.865 172 T HA 0.525 4.872 4.350 -0.006 0.000 0.294 172 T C -0.032 174.729 174.700 0.102 0.000 1.119 172 T CA -0.818 61.392 62.100 0.183 0.000 1.007 172 T CB 1.691 70.711 68.868 0.253 0.000 1.225 172 T HN 0.145 nan 8.240 nan 0.000 0.515 173 R N 0.766 121.299 120.500 0.054 0.000 2.290 173 R HA 0.391 4.727 4.340 -0.006 0.000 0.197 173 R C 0.486 176.765 176.300 -0.035 0.000 0.913 173 R CA 0.006 56.111 56.100 0.009 0.000 1.040 173 R CB 0.124 30.418 30.300 -0.009 0.000 0.992 173 R HN 0.514 nan 8.270 nan 0.000 0.500 174 I N 2.009 122.541 120.570 -0.065 0.000 2.588 174 I HA 0.009 4.175 4.170 -0.006 0.000 0.283 174 I C 0.732 176.787 176.117 -0.104 0.000 1.119 174 I CA -0.180 61.017 61.300 -0.171 0.000 1.419 174 I CB 0.547 38.294 38.000 -0.422 0.000 1.394 174 I HN -0.014 nan 8.210 nan 0.000 0.562 175 R N 6.432 126.860 120.500 -0.120 0.000 2.351 175 R HA 0.219 4.556 4.340 -0.006 0.000 0.318 175 R C -0.665 175.612 176.300 -0.039 0.000 1.055 175 R CA -0.527 55.534 56.100 -0.065 0.000 0.968 175 R CB 0.264 30.519 30.300 -0.075 0.000 0.974 175 R HN 0.414 nan 8.270 nan 0.000 0.439 176 I N 4.332 124.917 120.570 0.024 0.000 2.428 176 I HA 0.135 4.302 4.170 -0.006 0.000 0.289 176 I C 1.094 177.260 176.117 0.082 0.000 1.019 176 I CA -0.059 61.293 61.300 0.087 0.000 1.351 176 I CB 1.043 39.143 38.000 0.166 0.000 1.412 176 I HN 0.707 nan 8.210 nan 0.000 0.513 177 T N 0.445 115.060 114.554 0.101 0.000 2.905 177 T HA 0.372 4.718 4.350 -0.006 0.000 0.283 177 T C 0.583 175.343 174.700 0.100 0.000 1.031 177 T CA -0.617 61.527 62.100 0.072 0.000 1.002 177 T CB 1.738 70.630 68.868 0.040 0.000 1.200 177 T HN 0.434 nan 8.240 nan 0.000 0.560 178 D N 0.401 120.836 120.400 0.059 0.000 2.312 178 D HA -0.004 4.632 4.640 -0.006 0.000 0.211 178 D C 1.071 177.399 176.300 0.047 0.000 0.964 178 D CA 0.580 54.609 54.000 0.047 0.000 0.877 178 D CB -0.162 40.633 40.800 -0.009 0.000 0.924 178 D HN 0.452 nan 8.370 nan 0.000 0.515 179 N N 0.040 118.779 118.700 0.065 0.000 2.434 179 N HA 0.062 4.798 4.740 -0.006 0.000 0.196 179 N C 0.204 175.859 175.510 0.243 0.000 1.183 179 N CA 0.306 53.417 53.050 0.102 0.000 0.849 179 N CB 0.352 38.861 38.487 0.036 0.000 0.992 179 N HN 0.304 nan 8.380 nan 0.000 0.460 180 M N -0.210 119.564 119.600 0.290 0.000 2.631 180 M HA 0.497 4.973 4.480 -0.006 0.000 0.288 180 M C -1.305 175.223 176.300 0.379 0.000 1.260 180 M CA -1.054 54.422 55.300 0.293 0.000 0.842 180 M CB 2.623 35.404 32.600 0.302 0.000 1.743 180 M HN -0.040 nan 8.290 nan 0.000 0.461 181 F N -0.339 119.692 119.950 0.134 0.000 2.668 181 F HA 0.851 5.375 4.527 -0.006 0.000 0.309 181 F C -1.077 174.607 175.800 -0.193 0.000 1.117 181 F CA -1.455 56.529 58.000 -0.027 0.000 0.951 181 F CB 0.720 39.640 39.000 -0.133 0.000 1.323 181 F HN 0.855 nan 8.300 nan 0.000 0.451 182 c N 1.877 120.311 118.600 -0.277 0.000 2.595 182 c HA 1.038 5.605 4.570 -0.006 0.000 0.338 182 c C -0.454 173.479 174.090 -0.261 0.000 1.219 182 c CA -0.020 55.901 56.329 -0.680 0.000 1.811 182 c CB 0.817 42.488 42.510 -1.398 0.000 2.313 182 c HN 1.656 nan 8.230 nan 0.000 0.499 183 A N 1.225 123.954 122.820 -0.152 0.000 2.517 183 A HA 0.713 5.030 4.320 -0.006 0.000 0.297 183 A C -1.629 176.028 177.584 0.122 0.000 1.050 183 A CA -0.411 51.623 52.037 -0.006 0.000 0.694 183 A CB 0.626 19.638 19.000 0.020 0.000 1.277 183 A HN 0.888 nan 8.150 nan 0.000 0.400 184 Y N 1.336 121.753 120.300 0.195 0.000 2.299 184 Y HA 0.293 4.839 4.550 -0.007 0.000 0.326 184 Y C 1.514 177.531 175.900 0.195 0.000 1.164 184 Y CA 0.098 58.296 58.100 0.163 0.000 1.234 184 Y CB 1.370 39.885 38.460 0.091 0.000 1.219 184 Y HN 0.752 nan 8.280 nan 0.000 0.497 185 K N 1.645 122.265 120.400 0.366 0.000 2.432 185 K HA -0.018 4.298 4.320 -0.006 0.000 0.196 185 K C -0.089 176.613 176.600 0.170 0.000 1.038 185 K CA 0.270 56.728 56.287 0.284 0.000 0.986 185 K CB -0.052 32.588 32.500 0.233 0.000 0.782 185 K HN 0.632 nan 8.250 nan 0.000 0.485 186 K N 1.066 121.272 120.400 -0.324 0.000 6.698 186 K HA -0.260 4.057 4.320 -0.006 0.000 0.574 186 K C -0.275 176.067 176.600 -0.430 0.000 2.574 186 K CA 1.075 57.023 56.287 -0.566 0.000 2.016 186 K CB -0.157 31.620 32.500 -1.205 0.000 1.967 186 K HN 0.233 nan 8.250 nan 0.000 0.324 187 R N -0.215 120.165 120.500 -0.200 0.000 3.018 187 R HA 0.801 5.138 4.340 -0.006 0.000 0.243 187 R C -0.249 176.157 176.300 0.177 0.000 1.315 187 R CA -0.739 55.393 56.100 0.053 0.000 1.039 187 R CB 2.157 32.470 30.300 0.023 0.000 1.315 187 R HN 0.861 nan 8.270 nan 0.000 0.492 188 G N 0.722 109.630 108.800 0.179 0.000 2.326 188 G HA2 0.271 4.228 3.960 -0.006 0.000 0.478 188 G HA3 0.271 4.228 3.960 -0.006 0.000 0.478 188 G C -2.006 172.991 174.900 0.162 0.000 1.551 188 G CA -0.601 44.601 45.100 0.171 0.000 0.946 188 G HN 0.593 nan 8.290 nan 0.000 0.671 189 D N -0.739 119.737 120.400 0.127 0.000 2.764 189 D HA 0.768 5.404 4.640 -0.006 0.000 0.293 189 D C 0.318 176.686 176.300 0.114 0.000 1.287 189 D CA 0.693 54.766 54.000 0.122 0.000 0.768 189 D CB 1.332 42.181 40.800 0.082 0.000 1.288 189 D HN 1.230 nan 8.370 nan 0.000 0.426 190 A N -0.241 122.649 122.820 0.117 0.000 2.240 190 A HA 0.819 5.135 4.320 -0.006 0.000 0.292 190 A C -0.069 177.562 177.584 0.079 0.000 1.121 190 A CA -0.072 52.029 52.037 0.107 0.000 0.851 190 A CB 0.768 19.836 19.000 0.114 0.000 1.167 190 A HN 0.734 nan 8.150 nan 0.000 0.503 191 c N -1.854 116.797 118.600 0.084 0.000 3.272 191 c HA 0.459 5.025 4.570 -0.006 0.000 0.363 191 c C -0.531 173.616 174.090 0.096 0.000 1.514 191 c CA -0.573 55.804 56.329 0.081 0.000 1.185 191 c CB 0.384 42.938 42.510 0.073 0.000 1.716 191 c HN 0.961 nan 8.230 nan 0.000 0.440 192 E N 0.189 120.445 120.200 0.093 0.000 2.529 192 E HA 0.333 4.680 4.350 -0.006 0.000 0.259 192 E C 1.032 177.701 176.600 0.115 0.000 0.966 192 E CA 1.718 58.180 56.400 0.103 0.000 0.937 192 E CB 0.283 30.034 29.700 0.085 0.000 0.923 192 E HN 1.273 nan 8.360 nan 0.000 0.468 193 G N 4.115 112.994 108.800 0.133 0.000 2.258 193 G HA2 -0.245 3.711 3.960 -0.006 0.000 0.233 193 G HA3 -0.245 3.711 3.960 -0.006 0.000 0.233 193 G C 0.673 175.676 174.900 0.171 0.000 1.006 193 G CA 0.226 45.415 45.100 0.147 0.000 0.620 193 G HN 0.613 nan 8.290 nan 0.000 0.511 194 D N 1.140 121.632 120.400 0.155 0.000 2.323 194 D HA 0.185 4.822 4.640 -0.006 0.000 0.209 194 D C 1.491 177.884 176.300 0.155 0.000 0.973 194 D CA 0.817 54.907 54.000 0.151 0.000 0.874 194 D CB -0.036 40.840 40.800 0.127 0.000 0.930 194 D HN 0.373 nan 8.370 nan 0.000 0.521 195 S N -0.502 115.296 115.700 0.164 0.000 2.599 195 S HA 0.203 4.670 4.470 -0.006 0.000 0.303 195 S C 1.589 176.240 174.600 0.087 0.000 1.267 195 S CA 0.991 59.288 58.200 0.161 0.000 1.055 195 S CB 0.587 63.926 63.200 0.232 0.000 0.790 195 S HN 0.502 nan 8.310 nan 0.000 0.500 196 G N 2.158 110.993 108.800 0.058 0.000 2.234 196 G HA2 -0.208 3.749 3.960 -0.006 0.000 0.260 196 G HA3 -0.208 3.749 3.960 -0.006 0.000 0.260 196 G C 0.434 175.419 174.900 0.141 0.000 0.987 196 G CA 0.101 45.237 45.100 0.060 0.000 0.625 196 G HN 1.157 nan 8.290 nan 0.000 0.532 197 G N 0.703 109.605 108.800 0.169 0.000 2.634 197 G HA2 0.592 4.549 3.960 -0.006 0.000 0.255 197 G HA3 0.592 4.549 3.960 -0.006 0.000 0.255 197 G C -1.939 173.100 174.900 0.231 0.000 1.205 197 G CA -0.278 44.936 45.100 0.190 0.000 0.884 197 G HN 0.344 nan 8.290 nan 0.000 0.549 198 P HA 0.275 nan 4.420 nan 0.000 0.284 198 P C -1.407 176.056 177.300 0.271 0.000 1.253 198 P CA -0.435 62.813 63.100 0.247 0.000 0.800 198 P CB 1.442 33.274 31.700 0.219 0.000 0.961 199 F N 4.971 124.997 119.950 0.128 0.000 2.375 199 F HA 0.407 4.931 4.527 -0.006 0.000 0.361 199 F C -0.584 175.264 175.800 0.080 0.000 1.117 199 F CA -0.635 57.391 58.000 0.044 0.000 1.037 199 F CB 0.896 39.818 39.000 -0.129 0.000 1.192 199 F HN 0.183 nan 8.300 nan 0.000 0.452 200 V N 4.298 124.114 119.914 -0.164 0.000 2.919 200 V HA 0.726 4.843 4.120 -0.006 0.000 0.316 200 V C -0.704 175.391 176.094 0.001 0.000 1.077 200 V CA -0.959 61.352 62.300 0.018 0.000 0.977 200 V CB 2.071 33.958 31.823 0.108 0.000 1.039 200 V HN 0.859 nan 8.190 nan 0.000 0.441 201 M N 2.200 121.882 119.600 0.137 0.000 2.550 201 M HA 0.545 5.022 4.480 -0.006 0.000 0.292 201 M C -0.931 175.304 176.300 -0.108 0.000 1.221 201 M CA -0.579 54.740 55.300 0.031 0.000 0.873 201 M CB 2.821 35.420 32.600 -0.001 0.000 1.727 201 M HN 0.798 nan 8.290 nan 0.000 0.459 202 K N 1.022 121.134 120.400 -0.479 0.000 2.240 202 K HA 0.404 4.721 4.320 -0.006 0.000 0.271 202 K C 0.136 176.502 176.600 -0.390 0.000 1.018 202 K CA -0.195 55.583 56.287 -0.849 0.000 0.874 202 K CB 1.646 33.270 32.500 -1.461 0.000 1.098 202 K HN 0.737 nan 8.250 nan 0.000 0.458 203 S N 3.652 119.227 115.700 -0.208 0.000 2.110 203 S HA -0.155 4.312 4.470 -0.006 0.000 0.152 203 S C 0.841 175.354 174.600 -0.145 0.000 1.404 203 S CA 1.216 59.350 58.200 -0.110 0.000 2.390 203 S CB -0.440 62.787 63.200 0.046 0.000 0.276 203 S HN 1.031 nan 8.310 nan 0.000 0.349 204 N N 1.014 119.706 118.700 -0.014 0.000 2.231 204 N HA -0.364 4.373 4.740 -0.006 0.000 0.232 204 N C -0.281 175.220 175.510 -0.016 0.000 1.357 204 N CA 1.100 54.152 53.050 0.002 0.000 0.795 204 N CB -1.525 36.987 38.487 0.041 0.000 1.266 204 N HN 0.645 nan 8.380 nan 0.000 0.616 205 N N -1.114 117.552 118.700 -0.058 0.000 2.714 205 N HA -0.171 4.566 4.740 -0.006 0.000 0.250 205 N C -0.762 174.657 175.510 -0.153 0.000 1.117 205 N CA 1.355 54.333 53.050 -0.120 0.000 0.719 205 N CB -0.854 37.586 38.487 -0.079 0.000 1.081 205 N HN 0.651 nan 8.380 nan 0.000 0.557 206 R N -0.960 119.463 120.500 -0.128 0.000 2.643 206 R HA 0.416 4.753 4.340 -0.006 0.000 0.272 206 R C -0.199 175.905 176.300 -0.326 0.000 0.995 206 R CA -0.509 55.482 56.100 -0.181 0.000 1.032 206 R CB 0.735 30.887 30.300 -0.248 0.000 1.126 206 R HN 0.036 nan 8.270 nan 0.000 0.505 207 W N 1.199 122.340 121.300 -0.265 0.000 2.351 207 W HA 0.309 4.968 4.660 -0.000 0.000 0.311 207 W C -0.585 175.598 176.519 -0.560 0.000 1.168 207 W CA -0.004 57.156 57.345 -0.309 0.000 1.200 207 W CB 0.637 29.855 29.460 -0.402 0.000 1.221 207 W HN 0.379 nan 8.180 nan 0.000 0.519 208 Y N 1.213 121.479 120.300 -0.057 0.000 2.446 208 Y HA 0.235 4.782 4.550 -0.005 0.000 0.345 208 Y C 0.089 175.950 175.900 -0.065 0.000 0.984 208 Y CA -1.354 56.694 58.100 -0.087 0.000 1.058 208 Y CB 1.912 40.334 38.460 -0.063 0.000 1.220 208 Y HN 0.298 nan 8.280 nan 0.000 0.455 209 Q N 3.352 123.196 119.800 0.073 0.000 2.349 209 Q HA 0.229 4.565 4.340 -0.006 0.000 0.254 209 Q C -0.042 176.081 176.000 0.204 0.000 0.980 209 Q CA -0.378 55.483 55.803 0.097 0.000 0.924 209 Q CB 0.679 29.445 28.738 0.046 0.000 1.209 209 Q HN 0.769 nan 8.270 nan 0.000 0.445 210 M N 1.995 121.756 119.600 0.269 0.000 2.534 210 M HA 0.292 4.768 4.480 -0.006 0.000 0.263 210 M C 0.712 177.217 176.300 0.342 0.000 1.152 210 M CA 0.528 55.970 55.300 0.237 0.000 1.145 210 M CB 0.245 32.935 32.600 0.150 0.000 1.333 210 M HN 0.582 nan 8.290 nan 0.000 0.477 211 G N 0.358 109.440 108.800 0.470 0.000 2.694 211 G HA2 0.742 4.699 3.960 -0.006 0.000 0.290 211 G HA3 0.742 4.699 3.960 -0.006 0.000 0.290 211 G C -1.450 173.670 174.900 0.366 0.000 1.386 211 G CA -0.572 44.782 45.100 0.423 0.000 0.872 211 G HN 0.121 nan 8.290 nan 0.000 0.475 212 I N 0.735 121.493 120.570 0.313 0.000 2.466 212 I HA 0.240 4.406 4.170 -0.006 0.000 0.289 212 I C -0.037 176.244 176.117 0.274 0.000 1.026 212 I CA -1.046 60.423 61.300 0.281 0.000 1.078 212 I CB 2.318 40.441 38.000 0.204 0.000 1.249 212 I HN 0.128 nan 8.210 nan 0.000 0.429 213 V N 5.187 125.272 119.914 0.285 0.000 2.475 213 V HA -0.058 4.058 4.120 -0.006 0.000 0.292 213 V C 0.910 177.035 176.094 0.052 0.000 1.003 213 V CA 0.772 63.124 62.300 0.086 0.000 1.120 213 V CB 0.654 32.572 31.823 0.158 0.000 0.937 213 V HN 0.976 nan 8.190 nan 0.000 0.476 214 S N 5.203 120.851 115.700 -0.086 0.000 2.942 214 S HA 0.340 4.807 4.470 -0.006 0.000 0.220 214 S C 0.008 174.772 174.600 0.273 0.000 0.945 214 S CA 0.035 58.354 58.200 0.198 0.000 0.851 214 S CB 0.517 63.835 63.200 0.197 0.000 0.820 214 S HN 0.885 nan 8.310 nan 0.000 0.624 215 W N -0.196 121.069 121.300 -0.059 0.000 3.005 215 W HA 0.645 5.301 4.660 -0.007 0.000 0.343 215 W C -0.620 175.908 176.519 0.014 0.000 1.243 215 W CA -0.639 56.676 57.345 -0.049 0.000 1.186 215 W CB 0.374 29.776 29.460 -0.098 0.000 1.453 215 W HN 0.494 nan 8.180 nan 0.000 0.575 216 G N 0.322 109.324 108.800 0.337 0.000 2.623 216 G HA2 0.527 4.484 3.960 -0.006 0.000 0.290 216 G HA3 0.527 4.484 3.960 -0.006 0.000 0.290 216 G C -1.936 173.158 174.900 0.324 0.000 1.437 216 G CA -0.841 44.391 45.100 0.220 0.000 0.798 216 G HN 0.503 nan 8.290 nan 0.000 0.488 220 c N 2.540 121.169 118.600 0.047 0.000 3.684 220 c HA 0.549 5.116 4.570 -0.006 0.000 0.584 220 c C 1.027 175.136 174.090 0.031 0.000 1.130 220 c CA -0.368 55.987 56.329 0.043 0.000 1.194 220 c CB -2.543 39.997 42.510 0.050 0.000 1.457 220 c HN 0.548 nan 8.230 nan 0.000 0.647 221 R N -0.093 120.389 120.500 -0.029 0.000 3.513 221 R HA 0.090 4.427 4.340 -0.006 0.000 0.243 221 R C -1.823 174.427 176.300 -0.083 0.000 1.033 221 R CA -0.675 55.403 56.100 -0.036 0.000 1.083 221 R CB 0.821 31.108 30.300 -0.021 0.000 1.246 221 R HN 0.300 nan 8.270 nan 0.000 0.526 222 D N 0.317 120.682 120.400 -0.058 0.000 2.443 222 D HA 0.271 4.907 4.640 -0.006 0.000 0.239 222 D C 1.320 177.553 176.300 -0.111 0.000 1.136 222 D CA 2.050 56.006 54.000 -0.074 0.000 0.879 222 D CB 0.568 41.353 40.800 -0.026 0.000 1.195 222 D HN 0.745 nan 8.370 nan 0.000 0.443 223 G N 0.887 109.580 108.800 -0.178 0.000 2.189 223 G HA2 -0.277 3.680 3.960 -0.006 0.000 0.267 223 G HA3 -0.277 3.680 3.960 -0.006 0.000 0.267 223 G C 0.199 174.928 174.900 -0.285 0.000 0.975 223 G CA 0.230 45.237 45.100 -0.155 0.000 0.644 223 G HN 0.379 nan 8.290 nan 0.000 0.537 224 K N -0.683 119.433 120.400 -0.474 0.000 2.267 224 K HA 0.768 5.084 4.320 -0.006 0.000 0.246 224 K C -0.809 175.362 176.600 -0.716 0.000 0.954 224 K CA -0.636 55.446 56.287 -0.342 0.000 0.824 224 K CB 1.749 34.193 32.500 -0.094 0.000 1.167 224 K HN 0.210 nan 8.250 nan 0.000 0.431 225 Y N -1.552 118.745 120.300 -0.004 0.000 2.581 225 Y HA 0.465 5.011 4.550 -0.006 0.000 0.345 225 Y C 0.739 176.483 175.900 -0.260 0.000 1.036 225 Y CA -1.195 56.815 58.100 -0.150 0.000 1.042 225 Y CB 1.829 40.116 38.460 -0.289 0.000 1.289 225 Y HN 0.675 nan 8.280 nan 0.000 0.471 226 G N 0.663 109.379 108.800 -0.139 0.000 2.420 226 G HA2 0.521 4.477 3.960 -0.006 0.000 0.284 226 G HA3 0.521 4.477 3.960 -0.006 0.000 0.284 226 G C -1.612 172.834 174.900 -0.757 0.000 1.177 226 G CA -0.220 44.681 45.100 -0.332 0.000 0.841 226 G HN 0.325 nan 8.290 nan 0.000 0.527 227 F N 0.065 119.411 119.950 -1.007 0.000 2.480 227 F HA 0.575 5.098 4.527 -0.006 0.000 0.329 227 F C -0.519 174.561 175.800 -1.200 0.000 1.091 227 F CA -0.409 56.935 58.000 -1.093 0.000 0.972 227 F CB 2.209 40.231 39.000 -1.629 0.000 1.150 227 F HN 0.325 nan 8.300 nan 0.000 0.467 228 Y N -0.182 119.729 120.300 -0.648 0.000 2.499 228 Y HA 0.419 4.965 4.550 -0.007 0.000 0.347 228 Y C 0.089 175.731 175.900 -0.429 0.000 0.987 228 Y CA -1.413 56.300 58.100 -0.644 0.000 1.044 228 Y CB 1.705 39.416 38.460 -1.249 0.000 1.245 228 Y HN 0.383 nan 8.280 nan 0.000 0.461 229 T N 2.501 117.059 114.554 0.007 0.000 2.834 229 T HA -0.027 4.319 4.350 -0.006 0.000 0.298 229 T C -0.185 174.669 174.700 0.256 0.000 0.966 229 T CA -0.138 62.047 62.100 0.142 0.000 1.141 229 T CB -0.249 68.716 68.868 0.160 0.000 0.905 229 T HN 0.457 nan 8.240 nan 0.000 0.535 230 H N 4.681 123.900 119.070 0.249 0.000 3.232 230 H HA 0.116 4.669 4.556 -0.005 0.000 0.254 230 H C 1.079 176.567 175.328 0.267 0.000 1.213 230 H CA -0.467 55.806 56.048 0.374 0.000 1.503 230 H CB -0.085 29.862 29.762 0.309 0.000 1.563 230 H HN 0.400 nan 8.280 nan 0.000 0.490 231 V N 5.971 126.137 119.914 0.421 0.000 2.287 231 V HA -0.306 3.810 4.120 -0.006 0.000 0.248 231 V C 2.222 178.531 176.094 0.358 0.000 1.053 231 V CA 1.936 64.443 62.300 0.345 0.000 1.027 231 V CB -0.893 31.106 31.823 0.293 0.000 0.646 231 V HN 0.584 nan 8.190 nan 0.000 0.447 232 F N 1.172 121.323 119.950 0.335 0.000 2.134 232 F HA -0.137 4.387 4.527 -0.006 0.000 0.299 232 F C 2.567 178.480 175.800 0.189 0.000 1.097 232 F CA 1.556 59.704 58.000 0.248 0.000 1.264 232 F CB -0.324 38.808 39.000 0.220 0.000 1.001 232 F HN -0.044 nan 8.300 nan 0.000 0.479 233 R N 0.370 120.870 120.500 0.001 0.000 2.200 233 R HA -0.066 4.270 4.340 -0.006 0.000 0.234 233 R C 1.628 177.843 176.300 -0.142 0.000 1.127 233 R CA 1.104 57.057 56.100 -0.244 0.000 0.989 233 R CB -0.738 29.385 30.300 -0.294 0.000 0.869 233 R HN 0.382 nan 8.270 nan 0.000 0.459 234 L N -0.135 121.087 121.223 -0.002 0.000 2.818 234 L HA 0.188 4.525 4.340 -0.006 0.000 0.243 234 L C 1.946 178.908 176.870 0.152 0.000 1.185 234 L CA -0.108 54.798 54.840 0.110 0.000 0.988 234 L CB 0.144 42.307 42.059 0.172 0.000 1.292 234 L HN -0.066 nan 8.230 nan 0.000 0.519 235 K N 0.652 121.037 120.400 -0.024 0.000 2.147 235 K HA -0.143 4.174 4.320 -0.006 0.000 0.205 235 K C 1.890 178.486 176.600 -0.006 0.000 1.049 235 K CA 0.988 57.266 56.287 -0.016 0.000 0.936 235 K CB 0.282 32.718 32.500 -0.106 0.000 0.722 235 K HN 0.120 nan 8.250 nan 0.000 0.446 236 K N -0.101 120.285 120.400 -0.022 0.000 2.063 236 K HA -0.204 4.112 4.320 -0.006 0.000 0.208 236 K C 1.721 178.352 176.600 0.052 0.000 1.048 236 K CA 1.337 57.625 56.287 0.001 0.000 0.928 236 K CB -0.485 32.019 32.500 0.006 0.000 0.713 236 K HN 0.367 nan 8.250 nan 0.000 0.442 237 W N 1.824 123.103 121.300 -0.034 0.000 2.358 237 W HA -0.101 4.555 4.660 -0.007 0.000 0.303 237 W C 1.761 178.240 176.519 -0.067 0.000 1.208 237 W CA 1.133 58.455 57.345 -0.039 0.000 1.274 237 W CB -0.309 29.162 29.460 0.018 0.000 1.138 237 W HN -0.064 nan 8.180 nan 0.000 0.515 238 I N 0.546 121.053 120.570 -0.105 0.000 2.179 238 I HA -0.373 3.793 4.170 -0.006 0.000 0.242 238 I C 2.563 178.432 176.117 -0.414 0.000 1.088 238 I CA 1.796 62.885 61.300 -0.351 0.000 1.357 238 I CB -0.858 37.087 38.000 -0.092 0.000 1.051 238 I HN 0.058 nan 8.210 nan 0.000 0.409 239 Q N 0.631 120.283 119.800 -0.245 0.000 2.061 239 Q HA -0.299 4.038 4.340 -0.006 0.000 0.204 239 Q C 2.185 178.011 176.000 -0.289 0.000 0.984 239 Q CA 1.919 57.586 55.803 -0.227 0.000 0.846 239 Q CB -0.223 28.438 28.738 -0.127 0.000 0.902 239 Q HN 0.318 nan 8.270 nan 0.000 0.421 240 K N 0.450 120.680 120.400 -0.284 0.000 1.987 240 K HA -0.196 4.121 4.320 -0.006 0.000 0.216 240 K C 1.920 178.281 176.600 -0.399 0.000 1.051 240 K CA 1.697 57.810 56.287 -0.290 0.000 0.942 240 K CB -0.415 31.947 32.500 -0.229 0.000 0.722 240 K HN 0.013 nan 8.250 nan 0.000 0.444 241 V N 1.036 120.595 119.914 -0.593 0.000 2.469 241 V HA -0.241 3.876 4.120 -0.006 0.000 0.251 241 V C 2.165 177.910 176.094 -0.581 0.000 1.064 241 V CA 1.912 63.854 62.300 -0.597 0.000 1.066 241 V CB -0.432 30.785 31.823 -1.010 0.000 0.667 241 V HN 0.354 nan 8.190 nan 0.000 0.461 242 I N -0.641 119.527 120.570 -0.671 0.000 2.716 242 I HA -0.090 4.076 4.170 -0.006 0.000 0.259 242 I C 2.103 178.037 176.117 -0.305 0.000 1.172 242 I CA 0.727 61.640 61.300 -0.646 0.000 1.478 242 I CB -0.307 37.234 38.000 -0.765 0.000 1.104 242 I HN 0.283 nan 8.210 nan 0.000 0.439 243 D N 1.147 121.375 120.400 -0.286 0.000 2.084 243 D HA -0.116 4.521 4.640 -0.006 0.000 0.194 243 D C 1.180 177.355 176.300 -0.208 0.000 0.990 243 D CA 1.031 54.910 54.000 -0.202 0.000 0.826 243 D CB -0.101 40.583 40.800 -0.193 0.000 0.971 243 D HN 0.500 nan 8.370 nan 0.000 0.453 244 Q N -0.540 119.060 119.800 -0.334 0.000 2.169 244 Q HA 0.396 4.732 4.340 -0.006 0.000 0.234 244 Q C -0.282 175.499 176.000 -0.365 0.000 0.980 244 Q CA -0.830 54.688 55.803 -0.475 0.000 0.941 244 Q CB 1.259 29.493 28.738 -0.840 0.000 1.199 244 Q HN 0.002 nan 8.270 nan 0.000 0.496 245 F N 0.000 119.957 119.950 0.012 0.000 2.286 245 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 245 F CA 0.000 58.060 58.000 0.101 0.000 1.383 245 F CB 0.000 39.018 39.000 0.030 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574