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 2ipb_1_C DATA FIRST_RESID 23 DATA SEQUENCE MQPFHSPEES VNSQFYLPPP PGNDDPAFRY DKEAYFKGYA IKGSPRWKQA DATA SEQUENCE AEDADISVEN IARIFSPVVG AKINPKDTPE TWNMLQNLLK MGGYYATASA DATA SEQUENCE KKYYMRTRPF VLFNHSTcRP EDENTLRKDG SYPSGHDAYS TLLALVLSQA DATA SEQUENCE RPERAQELAR RGWEFGQSRV IcGAHWQSDV DAGRYVGAVE FARLQTIPAF DATA SEQUENCE QKSLAKVREE LNDKNNLLS 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 23 M HA 0.000 nan 4.480 nan 0.000 0.227 23 M C 0.000 176.232 176.300 -0.113 0.000 1.140 23 M CA 0.000 55.248 55.300 -0.086 0.000 0.988 23 M CB 0.000 32.559 32.600 -0.069 0.000 1.302 24 Q N 4.424 124.149 119.800 -0.125 0.000 2.256 24 Q HA 0.650 4.994 4.340 0.008 0.000 0.257 24 Q C -2.292 173.572 176.000 -0.226 0.000 0.936 24 Q CA -1.732 53.999 55.803 -0.120 0.000 0.903 24 Q CB 1.578 30.286 28.738 -0.051 0.000 1.263 24 Q HN 0.468 nan 8.270 nan 0.000 0.440 25 P HA -0.128 nan 4.420 nan 0.000 0.263 25 P C -0.137 177.068 177.300 -0.158 0.000 1.168 25 P CA 0.440 63.401 63.100 -0.231 0.000 0.759 25 P CB 0.268 31.938 31.700 -0.051 0.000 0.782 26 F N 1.178 121.116 119.950 -0.020 0.000 2.234 26 F HA -0.075 4.457 4.527 0.009 0.000 0.299 26 F C 1.708 177.580 175.800 0.121 0.000 1.087 26 F CA 1.567 59.600 58.000 0.055 0.000 1.340 26 F CB -0.824 38.233 39.000 0.096 0.000 1.031 26 F HN 0.541 nan 8.300 nan 0.000 0.500 27 H N -4.273 114.964 119.070 0.279 0.000 2.948 27 H HA 0.516 5.076 4.556 0.007 0.000 0.315 27 H C -0.415 175.051 175.328 0.230 0.000 1.360 27 H CA -1.519 54.653 56.048 0.207 0.000 1.125 27 H CB 0.455 30.318 29.762 0.168 0.000 1.844 27 H HN -0.165 nan 8.280 nan 0.000 0.529 28 S N -0.233 115.678 115.700 0.351 0.000 2.632 28 S HA 0.286 4.761 4.470 0.008 0.000 0.267 28 S C -1.760 172.848 174.600 0.014 0.000 1.276 28 S CA -0.949 57.330 58.200 0.131 0.000 0.998 28 S CB 1.224 64.449 63.200 0.042 0.000 0.953 28 S HN 0.604 nan 8.310 nan 0.000 0.547 29 P HA -0.116 nan 4.420 nan 0.000 0.217 29 P C 0.679 177.879 177.300 -0.166 0.000 1.148 29 P CA 1.390 64.095 63.100 -0.659 0.000 0.834 29 P CB -0.056 31.270 31.700 -0.624 0.000 0.783 30 E N -0.902 119.242 120.200 -0.092 0.000 2.435 30 E HA -0.069 4.286 4.350 0.008 0.000 0.195 30 E C 1.287 177.865 176.600 -0.038 0.000 1.029 30 E CA 0.598 56.968 56.400 -0.050 0.000 0.865 30 E CB -0.439 29.233 29.700 -0.048 0.000 0.833 30 E HN 0.451 nan 8.360 nan 0.000 0.510 31 E N -0.006 120.179 120.200 -0.023 0.000 2.474 31 E HA 0.160 4.515 4.350 0.008 0.000 0.195 31 E C -0.008 176.399 176.600 -0.322 0.000 1.039 31 E CA -0.151 56.156 56.400 -0.155 0.000 0.881 31 E CB 0.605 30.205 29.700 -0.167 0.000 0.970 31 E HN -0.062 nan 8.360 nan 0.000 0.486 32 S N 1.051 116.706 115.700 -0.073 0.000 2.579 32 S HA 0.100 4.575 4.470 0.008 0.000 0.275 32 S C 0.291 174.901 174.600 0.017 0.000 1.345 32 S CA -0.504 57.720 58.200 0.039 0.000 1.031 32 S CB 1.112 64.466 63.200 0.256 0.000 0.892 32 S HN -0.035 nan 8.310 nan 0.000 0.529 33 V N 4.001 123.949 119.914 0.057 0.000 2.572 33 V HA 0.083 4.208 4.120 0.008 0.000 0.291 33 V C 0.715 176.941 176.094 0.219 0.000 1.039 33 V CA -0.656 61.710 62.300 0.110 0.000 1.055 33 V CB 0.360 32.248 31.823 0.108 0.000 0.969 33 V HN 0.772 nan 8.190 nan 0.000 0.482 34 N N 3.524 122.320 118.700 0.160 0.000 2.400 34 N HA -0.010 4.735 4.740 0.008 0.000 0.267 34 N C 1.343 176.894 175.510 0.068 0.000 1.208 34 N CA 0.660 53.773 53.050 0.106 0.000 0.951 34 N CB 0.987 39.501 38.487 0.046 0.000 1.227 34 N HN 0.802 nan 8.380 nan 0.000 0.488 35 S N 2.619 118.267 115.700 -0.086 0.000 2.423 35 S HA -0.148 4.327 4.470 0.008 0.000 0.231 35 S C 1.440 175.792 174.600 -0.412 0.000 1.014 35 S CA 0.431 58.318 58.200 -0.522 0.000 0.965 35 S CB -0.135 62.911 63.200 -0.258 0.000 0.785 35 S HN 0.637 nan 8.310 nan 0.000 0.495 36 Q N 0.151 119.860 119.800 -0.152 0.000 2.291 36 Q HA -0.031 4.313 4.340 0.008 0.000 0.205 36 Q C 1.567 177.518 176.000 -0.082 0.000 0.970 36 Q CA 0.962 56.689 55.803 -0.128 0.000 0.876 36 Q CB -0.247 28.343 28.738 -0.246 0.000 0.935 36 Q HN 0.700 nan 8.270 nan 0.000 0.455 37 F N 0.286 120.146 119.950 -0.150 0.000 2.270 37 F HA -0.162 4.370 4.527 0.008 0.000 0.295 37 F C 1.661 177.495 175.800 0.057 0.000 1.087 37 F CA 1.110 59.087 58.000 -0.037 0.000 1.365 37 F CB -0.104 38.914 39.000 0.031 0.000 1.056 37 F HN 0.164 nan 8.300 nan 0.000 0.506 38 Y N -0.842 119.619 120.300 0.268 0.000 2.458 38 Y HA 0.431 4.986 4.550 0.009 0.000 0.254 38 Y C -0.117 175.854 175.900 0.119 0.000 1.120 38 Y CA -0.736 57.487 58.100 0.205 0.000 1.282 38 Y CB -0.828 37.823 38.460 0.319 0.000 1.109 38 Y HN -0.176 nan 8.280 nan 0.000 0.526 39 L N 3.893 125.099 121.223 -0.029 0.000 2.357 39 L HA 0.432 4.777 4.340 0.008 0.000 0.273 39 L C -1.985 174.936 176.870 0.084 0.000 1.080 39 L CA -2.240 52.632 54.840 0.053 0.000 0.803 39 L CB 1.029 43.080 42.059 -0.014 0.000 1.174 39 L HN -0.009 nan 8.230 nan 0.000 0.443 40 P HA 0.255 nan 4.420 nan 0.000 0.274 40 P C -2.689 174.614 177.300 0.006 0.000 1.246 40 P CA -1.434 61.688 63.100 0.037 0.000 0.795 40 P CB -0.192 31.511 31.700 0.006 0.000 1.006 41 P HA 0.185 nan 4.420 nan 0.000 0.270 41 P C -2.330 174.570 177.300 -0.667 0.000 1.223 41 P CA -1.171 61.615 63.100 -0.524 0.000 0.785 41 P CB -1.033 30.524 31.700 -0.238 0.000 0.923 42 P HA 0.316 nan 4.420 nan 0.000 0.276 42 P C -2.479 174.506 177.300 -0.524 0.000 1.244 42 P CA -1.732 60.775 63.100 -0.989 0.000 0.801 42 P CB -1.089 29.894 31.700 -1.196 0.000 1.006 43 P HA 0.192 nan 4.420 nan 0.000 0.268 43 P C 0.464 177.591 177.300 -0.288 0.000 1.205 43 P CA 0.236 63.200 63.100 -0.228 0.000 0.771 43 P CB 0.151 31.790 31.700 -0.101 0.000 0.858 44 G N 1.535 110.190 108.800 -0.242 0.000 2.537 44 G HA2 0.029 3.994 3.960 0.008 0.000 0.273 44 G HA3 0.029 3.994 3.960 0.008 0.000 0.273 44 G C 0.813 175.486 174.900 -0.378 0.000 1.189 44 G CA -0.524 44.390 45.100 -0.311 0.000 0.881 44 G HN 0.351 nan 8.290 nan 0.000 0.535 45 N N 0.390 118.769 118.700 -0.535 0.000 2.513 45 N HA -0.107 4.638 4.740 0.008 0.000 0.187 45 N C 1.498 176.952 175.510 -0.093 0.000 1.056 45 N CA 1.273 53.985 53.050 -0.564 0.000 0.907 45 N CB 0.161 38.369 38.487 -0.465 0.000 0.954 45 N HN 0.732 nan 8.380 nan 0.000 0.445 46 D N -1.523 118.829 120.400 -0.080 0.000 2.349 46 D HA -0.016 4.629 4.640 0.008 0.000 0.214 46 D C -0.154 176.160 176.300 0.023 0.000 1.063 46 D CA -0.071 53.923 54.000 -0.010 0.000 0.847 46 D CB 0.110 40.888 40.800 -0.036 0.000 0.933 46 D HN -0.032 nan 8.370 nan 0.000 0.513 47 D N 0.990 121.412 120.400 0.037 0.000 2.175 47 D HA 0.159 4.804 4.640 0.008 0.000 0.248 47 D C -1.687 174.671 176.300 0.096 0.000 1.047 47 D CA -2.030 51.996 54.000 0.044 0.000 0.883 47 D CB 2.734 43.540 40.800 0.010 0.000 1.180 47 D HN -0.197 nan 8.370 nan 0.000 0.438 48 P HA -0.032 nan 4.420 nan 0.000 0.220 48 P C 0.730 178.100 177.300 0.116 0.000 1.148 48 P CA 0.786 63.937 63.100 0.085 0.000 0.803 48 P CB 0.271 32.006 31.700 0.058 0.000 0.782 49 A N -1.310 121.575 122.820 0.108 0.000 1.968 49 A HA -0.128 4.197 4.320 0.008 0.000 0.217 49 A C 1.979 179.615 177.584 0.086 0.000 1.169 49 A CA 0.837 52.954 52.037 0.135 0.000 0.638 49 A CB -1.653 17.401 19.000 0.089 0.000 0.812 49 A HN 0.142 nan 8.150 nan 0.000 0.446 50 F N 0.725 120.631 119.950 -0.073 0.000 2.186 50 F HA -0.063 4.469 4.527 0.008 0.000 0.299 50 F C 2.212 177.990 175.800 -0.038 0.000 1.090 50 F CA 1.593 59.496 58.000 -0.163 0.000 1.307 50 F CB -0.214 38.648 39.000 -0.230 0.000 1.019 50 F HN 0.220 nan 8.300 nan 0.000 0.489 51 R N -1.059 119.428 120.500 -0.021 0.000 2.096 51 R HA -0.257 4.087 4.340 0.008 0.000 0.235 51 R C 2.303 178.628 176.300 0.042 0.000 1.127 51 R CA 1.909 58.005 56.100 -0.006 0.000 0.968 51 R CB -0.898 29.458 30.300 0.094 0.000 0.861 51 R HN 0.453 nan 8.270 nan 0.000 0.440 52 Y N 1.572 121.842 120.300 -0.050 0.000 2.220 52 Y HA -0.122 4.432 4.550 0.008 0.000 0.291 52 Y C 1.483 177.387 175.900 0.007 0.000 1.129 52 Y CA 1.437 59.538 58.100 0.001 0.000 1.161 52 Y CB -0.470 38.006 38.460 0.026 0.000 0.997 52 Y HN 0.099 nan 8.280 nan 0.000 0.522 53 D N 0.546 120.796 120.400 -0.250 0.000 2.116 53 D HA -0.221 4.424 4.640 0.008 0.000 0.193 53 D C 2.138 178.458 176.300 0.033 0.000 0.998 53 D CA 2.250 56.120 54.000 -0.218 0.000 0.836 53 D CB -0.257 40.316 40.800 -0.377 0.000 0.951 53 D HN 0.639 nan 8.370 nan 0.000 0.449 54 K N 0.781 121.093 120.400 -0.146 0.000 2.186 54 K HA -0.005 4.320 4.320 0.008 0.000 0.202 54 K C 1.765 178.539 176.600 0.291 0.000 1.052 54 K CA 0.757 57.128 56.287 0.140 0.000 0.965 54 K CB -0.030 32.465 32.500 -0.008 0.000 0.746 54 K HN 0.016 nan 8.250 nan 0.000 0.457 55 E N 0.965 121.296 120.200 0.218 0.000 2.077 55 E HA -0.153 4.202 4.350 0.008 0.000 0.193 55 E C 2.112 178.855 176.600 0.239 0.000 0.989 55 E CA 1.192 57.747 56.400 0.258 0.000 0.800 55 E CB -0.137 29.695 29.700 0.218 0.000 0.746 55 E HN 0.521 nan 8.360 nan 0.000 0.452 56 A N 0.741 123.679 122.820 0.197 0.000 1.933 56 A HA -0.209 4.116 4.320 0.008 0.000 0.218 56 A C 2.003 179.663 177.584 0.127 0.000 1.175 56 A CA 1.270 53.398 52.037 0.151 0.000 0.628 56 A CB -0.683 18.334 19.000 0.027 0.000 0.814 56 A HN 0.394 nan 8.150 nan 0.000 0.444 57 Y N -0.440 119.877 120.300 0.028 0.000 2.089 57 Y HA -0.218 4.336 4.550 0.008 0.000 0.282 57 Y C 1.903 177.730 175.900 -0.121 0.000 1.139 57 Y CA 1.998 60.041 58.100 -0.095 0.000 1.123 57 Y CB -0.610 37.708 38.460 -0.237 0.000 0.980 57 Y HN 0.259 nan 8.280 nan 0.000 0.493 58 F N 0.645 120.576 119.950 -0.033 0.000 2.216 58 F HA -0.102 4.430 4.527 0.008 0.000 0.300 58 F C 2.410 178.181 175.800 -0.048 0.000 1.085 58 F CA 1.768 59.712 58.000 -0.094 0.000 1.326 58 F CB -0.683 38.313 39.000 -0.006 0.000 1.027 58 F HN 0.022 nan 8.300 nan 0.000 0.497 59 K N 0.287 120.772 120.400 0.142 0.000 2.097 59 K HA -0.068 4.257 4.320 0.008 0.000 0.206 59 K C 2.335 178.968 176.600 0.056 0.000 1.049 59 K CA 1.424 57.773 56.287 0.103 0.000 0.933 59 K CB -0.712 31.858 32.500 0.117 0.000 0.717 59 K HN 0.233 nan 8.250 nan 0.000 0.442 60 G N -1.030 107.777 108.800 0.013 0.000 2.408 60 G HA2 -0.240 3.725 3.960 0.008 0.000 0.215 60 G HA3 -0.240 3.725 3.960 0.008 0.000 0.215 60 G C 1.337 176.285 174.900 0.079 0.000 1.156 60 G CA 0.495 45.621 45.100 0.043 0.000 0.793 60 G HN 0.397 nan 8.290 nan 0.000 0.535 61 Y N 1.980 122.147 120.300 -0.222 0.000 2.439 61 Y HA 0.216 4.771 4.550 0.008 0.000 0.292 61 Y C 2.717 178.491 175.900 -0.211 0.000 1.130 61 Y CA 0.600 58.552 58.100 -0.247 0.000 1.254 61 Y CB 0.015 38.180 38.460 -0.492 0.000 1.000 61 Y HN 0.233 nan 8.280 nan 0.000 0.554 62 A N 0.566 123.341 122.820 -0.074 0.000 2.015 62 A HA -0.082 4.243 4.320 0.008 0.000 0.219 62 A C 1.849 179.314 177.584 -0.198 0.000 1.163 62 A CA 1.479 53.446 52.037 -0.117 0.000 0.646 62 A CB -1.213 17.780 19.000 -0.012 0.000 0.806 62 A HN 0.624 nan 8.150 nan 0.000 0.448 63 I N -1.781 118.689 120.570 -0.166 0.000 3.884 63 I HA 0.186 4.361 4.170 0.008 0.000 0.330 63 I C 0.269 176.210 176.117 -0.294 0.000 1.451 63 I CA -0.643 60.571 61.300 -0.143 0.000 1.165 63 I CB -0.326 37.674 38.000 -0.001 0.000 1.097 63 I HN 0.169 nan 8.210 nan 0.000 0.404 64 K N 1.478 121.443 120.400 -0.726 0.000 2.489 64 K HA 0.293 4.617 4.320 0.008 0.000 0.278 64 K C 0.948 176.994 176.600 -0.925 0.000 1.000 64 K CA 0.638 55.996 56.287 -1.548 0.000 1.012 64 K CB 0.405 31.753 32.500 -1.920 0.000 0.903 64 K HN 0.416 nan 8.250 nan 0.000 0.485 65 G N 1.599 109.876 108.800 -0.872 0.000 2.217 65 G HA2 -0.354 3.610 3.960 0.008 0.000 0.246 65 G HA3 -0.354 3.610 3.960 0.008 0.000 0.246 65 G C 0.203 175.034 174.900 -0.114 0.000 0.990 65 G CA 0.309 45.213 45.100 -0.327 0.000 0.627 65 G HN 1.064 nan 8.290 nan 0.000 0.522 66 S N 0.736 116.388 115.700 -0.080 0.000 2.600 66 S HA 0.579 5.054 4.470 0.008 0.000 0.265 66 S C -0.663 173.984 174.600 0.078 0.000 1.325 66 S CA -0.362 57.839 58.200 0.002 0.000 1.002 66 S CB 1.827 65.028 63.200 0.002 0.000 0.921 66 S HN 0.022 nan 8.310 nan 0.000 0.554 67 P HA -0.136 nan 4.420 nan 0.000 0.216 67 P C 1.619 178.956 177.300 0.063 0.000 1.153 67 P CA 1.186 64.314 63.100 0.048 0.000 0.858 67 P CB 0.006 31.718 31.700 0.020 0.000 0.789 68 R N -0.945 119.596 120.500 0.070 0.000 2.115 68 R HA -0.111 4.234 4.340 0.008 0.000 0.230 68 R C 2.190 178.547 176.300 0.095 0.000 1.111 68 R CA 1.283 57.418 56.100 0.058 0.000 0.976 68 R CB -1.625 28.707 30.300 0.054 0.000 0.870 68 R HN 0.291 nan 8.270 nan 0.000 0.445 69 W N 1.567 122.836 121.300 -0.051 0.000 2.363 69 W HA -0.176 4.490 4.660 0.009 0.000 0.296 69 W C 0.826 177.317 176.519 -0.046 0.000 1.212 69 W CA 1.475 58.786 57.345 -0.056 0.000 1.260 69 W CB -0.028 29.385 29.460 -0.079 0.000 1.131 69 W HN 0.144 nan 8.180 nan 0.000 0.530 70 K N 0.054 120.558 120.400 0.172 0.000 2.103 70 K HA -0.215 4.109 4.320 0.008 0.000 0.204 70 K C 2.162 178.740 176.600 -0.037 0.000 1.052 70 K CA 1.303 57.631 56.287 0.069 0.000 0.945 70 K CB -0.553 31.998 32.500 0.084 0.000 0.722 70 K HN 0.185 nan 8.250 nan 0.000 0.443 71 Q N 0.633 120.410 119.800 -0.038 0.000 2.084 71 Q HA -0.155 4.190 4.340 0.008 0.000 0.202 71 Q C 2.042 177.966 176.000 -0.127 0.000 0.978 71 Q CA 1.494 57.249 55.803 -0.079 0.000 0.844 71 Q CB -0.063 28.632 28.738 -0.072 0.000 0.898 71 Q HN 0.326 nan 8.270 nan 0.000 0.426 72 A N 0.596 123.319 122.820 -0.163 0.000 1.933 72 A HA -0.106 4.219 4.320 0.008 0.000 0.218 72 A C 2.223 179.666 177.584 -0.236 0.000 1.175 72 A CA 1.602 53.510 52.037 -0.215 0.000 0.628 72 A CB -0.735 18.086 19.000 -0.298 0.000 0.814 72 A HN 0.513 nan 8.150 nan 0.000 0.444 73 A N -0.157 122.489 122.820 -0.289 0.000 1.969 73 A HA -0.137 4.187 4.320 0.008 0.000 0.218 73 A C 1.896 179.420 177.584 -0.100 0.000 1.169 73 A CA 1.461 53.368 52.037 -0.217 0.000 0.635 73 A CB -0.413 18.470 19.000 -0.195 0.000 0.810 73 A HN 0.624 nan 8.150 nan 0.000 0.445 74 E N -0.161 119.989 120.200 -0.084 0.000 2.152 74 E HA -0.146 4.209 4.350 0.008 0.000 0.192 74 E C 0.895 177.480 176.600 -0.025 0.000 0.983 74 E CA 1.047 57.419 56.400 -0.047 0.000 0.818 74 E CB -0.205 29.462 29.700 -0.054 0.000 0.758 74 E HN 0.514 nan 8.360 nan 0.000 0.467 75 D N 0.648 121.023 120.400 -0.042 0.000 2.277 75 D HA -0.022 4.622 4.640 0.008 0.000 0.208 75 D C 1.721 178.134 176.300 0.188 0.000 0.962 75 D CA 0.678 54.714 54.000 0.059 0.000 0.865 75 D CB 0.000 40.761 40.800 -0.066 0.000 0.939 75 D HN 0.118 nan 8.370 nan 0.000 0.510 76 A N 0.369 123.231 122.820 0.071 0.000 2.014 76 A HA -0.094 4.231 4.320 0.008 0.000 0.218 76 A C 1.047 178.679 177.584 0.080 0.000 1.163 76 A CA 0.404 52.490 52.037 0.082 0.000 0.652 76 A CB -0.101 18.898 19.000 -0.001 0.000 0.808 76 A HN 0.021 nan 8.150 nan 0.000 0.449 77 D N 0.445 120.878 120.400 0.056 0.000 2.339 77 D HA 0.229 4.873 4.640 0.008 0.000 0.256 77 D C 1.010 177.323 176.300 0.022 0.000 1.214 77 D CA -0.304 53.716 54.000 0.034 0.000 0.877 77 D CB 0.360 41.182 40.800 0.036 0.000 1.111 77 D HN 0.444 nan 8.370 nan 0.000 0.478 78 I N 0.952 121.494 120.570 -0.046 0.000 3.812 78 I HA 0.110 4.285 4.170 0.008 0.000 0.320 78 I C 0.592 176.696 176.117 -0.021 0.000 1.276 78 I CA -0.574 60.691 61.300 -0.059 0.000 1.164 78 I CB -0.460 37.395 38.000 -0.242 0.000 1.009 78 I HN 0.167 nan 8.210 nan 0.000 0.431 79 S N 0.798 116.492 115.700 -0.010 0.000 2.558 79 S HA 0.025 4.499 4.470 0.008 0.000 0.288 79 S C 1.195 175.782 174.600 -0.021 0.000 1.318 79 S CA -0.064 58.128 58.200 -0.013 0.000 1.056 79 S CB 1.944 65.153 63.200 0.016 0.000 0.853 79 S HN 0.223 nan 8.310 nan 0.000 0.505 80 V N 2.496 122.352 119.914 -0.097 0.000 2.392 80 V HA -0.179 3.946 4.120 0.008 0.000 0.249 80 V C 2.299 178.281 176.094 -0.186 0.000 1.059 80 V CA 2.591 64.740 62.300 -0.251 0.000 1.051 80 V CB -1.025 30.471 31.823 -0.545 0.000 0.658 80 V HN 0.990 nan 8.190 nan 0.000 0.455 81 E N 0.402 120.612 120.200 0.016 0.000 2.051 81 E HA -0.225 4.130 4.350 0.008 0.000 0.192 81 E C 2.069 178.751 176.600 0.136 0.000 0.991 81 E CA 1.824 58.336 56.400 0.185 0.000 0.799 81 E CB -0.431 29.388 29.700 0.198 0.000 0.748 81 E HN 0.726 nan 8.360 nan 0.000 0.449 82 N N -0.071 118.685 118.700 0.094 0.000 2.188 82 N HA -0.115 4.629 4.740 0.008 0.000 0.184 82 N C 1.440 177.025 175.510 0.125 0.000 1.018 82 N CA 0.890 53.997 53.050 0.095 0.000 0.858 82 N CB -0.001 38.532 38.487 0.077 0.000 0.989 82 N HN 0.033 nan 8.380 nan 0.000 0.426 83 I N 0.859 121.507 120.570 0.129 0.000 2.252 83 I HA -0.134 4.041 4.170 0.008 0.000 0.245 83 I C 2.266 178.545 176.117 0.269 0.000 1.102 83 I CA 1.047 62.478 61.300 0.218 0.000 1.385 83 I CB -1.712 36.381 38.000 0.155 0.000 1.064 83 I HN 0.179 nan 8.210 nan 0.000 0.414 84 A N 0.992 123.905 122.820 0.155 0.000 1.892 84 A HA -0.273 4.051 4.320 0.008 0.000 0.218 84 A C 2.549 180.257 177.584 0.206 0.000 1.188 84 A CA 2.121 54.279 52.037 0.201 0.000 0.631 84 A CB -0.794 18.369 19.000 0.271 0.000 0.822 84 A HN 0.410 nan 8.150 nan 0.000 0.447 85 R N -0.353 120.246 120.500 0.166 0.000 2.105 85 R HA -0.106 4.239 4.340 0.008 0.000 0.239 85 R C 1.891 178.236 176.300 0.074 0.000 1.135 85 R CA 1.870 58.039 56.100 0.115 0.000 0.967 85 R CB -0.392 29.962 30.300 0.090 0.000 0.861 85 R HN 0.549 nan 8.270 nan 0.000 0.442 86 I N -0.225 120.387 120.570 0.071 0.000 2.233 86 I HA -0.192 3.982 4.170 0.008 0.000 0.243 86 I C 1.609 177.651 176.117 -0.125 0.000 1.093 86 I CA 1.075 62.337 61.300 -0.062 0.000 1.380 86 I CB -0.122 37.815 38.000 -0.105 0.000 1.067 86 I HN 0.093 nan 8.210 nan 0.000 0.413 87 F N -0.171 119.815 119.950 0.060 0.000 2.456 87 F HA -0.094 4.437 4.527 0.007 0.000 0.298 87 F C 2.761 178.586 175.800 0.041 0.000 1.104 87 F CA 0.938 58.968 58.000 0.049 0.000 1.435 87 F CB -0.447 38.577 39.000 0.040 0.000 1.078 87 F HN -0.037 nan 8.300 nan 0.000 0.546 88 S N 0.844 116.662 115.700 0.198 0.000 2.359 88 S HA -0.153 4.321 4.470 0.008 0.000 0.222 88 S C -0.428 174.226 174.600 0.090 0.000 1.038 88 S CA 1.788 60.072 58.200 0.139 0.000 1.051 88 S CB -1.172 62.101 63.200 0.122 0.000 0.944 88 S HN 0.091 nan 8.310 nan 0.000 0.433 89 P HA 0.014 nan 4.420 nan 0.000 0.222 89 P C 1.431 178.746 177.300 0.026 0.000 1.147 89 P CA 0.647 63.763 63.100 0.027 0.000 0.790 89 P CB -0.099 31.600 31.700 -0.002 0.000 0.780 90 V N -0.043 119.892 119.914 0.036 0.000 2.346 90 V HA -0.142 3.983 4.120 0.008 0.000 0.244 90 V C 2.502 178.646 176.094 0.084 0.000 1.037 90 V CA 1.959 64.285 62.300 0.043 0.000 1.029 90 V CB -1.319 30.517 31.823 0.020 0.000 0.663 90 V HN 0.049 nan 8.190 nan 0.000 0.454 91 V N -0.956 119.032 119.914 0.123 0.000 3.041 91 V HA 0.372 4.496 4.120 0.008 0.000 0.260 91 V C 1.561 177.697 176.094 0.070 0.000 1.105 91 V CA 1.054 63.415 62.300 0.101 0.000 1.125 91 V CB -0.737 31.153 31.823 0.112 0.000 0.730 91 V HN 0.860 nan 8.190 nan 0.000 0.479 92 G N -0.361 108.477 108.800 0.064 0.000 2.182 92 G HA2 0.171 4.136 3.960 0.008 0.000 0.248 92 G HA3 0.171 4.136 3.960 0.008 0.000 0.248 92 G C 0.058 174.986 174.900 0.047 0.000 1.042 92 G CA 0.218 45.346 45.100 0.047 0.000 0.775 92 G HN 1.913 nan 8.290 nan 0.000 0.501 93 A N -0.522 122.334 122.820 0.059 0.000 2.549 93 A HA 0.781 5.106 4.320 0.008 0.000 0.297 93 A C 0.100 177.725 177.584 0.069 0.000 1.061 93 A CA -0.584 51.486 52.037 0.057 0.000 0.690 93 A CB 1.090 20.124 19.000 0.056 0.000 1.287 93 A HN 0.442 nan 8.150 nan 0.000 0.402 94 K N 0.749 121.185 120.400 0.060 0.000 2.485 94 K HA 0.302 4.627 4.320 0.008 0.000 0.277 94 K C -0.940 175.717 176.600 0.096 0.000 0.990 94 K CA 0.817 57.145 56.287 0.069 0.000 0.994 94 K CB 0.324 32.852 32.500 0.047 0.000 0.906 94 K HN 0.510 nan 8.250 nan 0.000 0.488 95 I N 2.964 123.615 120.570 0.134 0.000 2.468 95 I HA 0.156 4.331 4.170 0.008 0.000 0.284 95 I C -0.843 175.425 176.117 0.251 0.000 1.038 95 I CA -0.713 60.708 61.300 0.201 0.000 1.083 95 I CB 1.417 39.558 38.000 0.235 0.000 1.223 95 I HN 0.803 nan 8.210 nan 0.000 0.443 96 N N 5.228 124.022 118.700 0.157 0.000 2.927 96 N HA 0.511 5.255 4.740 0.008 0.000 0.248 96 N C -2.777 172.519 175.510 -0.357 0.000 1.443 96 N CA -1.593 51.391 53.050 -0.110 0.000 0.870 96 N CB 1.463 39.866 38.487 -0.140 0.000 1.444 96 N HN -0.058 nan 8.380 nan 0.000 0.519 97 P HA -0.048 nan 4.420 nan 0.000 0.230 97 P C 0.605 177.685 177.300 -0.368 0.000 1.158 97 P CA 1.080 63.637 63.100 -0.904 0.000 0.769 97 P CB 0.317 31.312 31.700 -1.175 0.000 0.807 98 K N -0.190 120.049 120.400 -0.269 0.000 2.121 98 K HA -0.023 4.302 4.320 0.008 0.000 0.203 98 K C 1.342 177.893 176.600 -0.083 0.000 1.041 98 K CA 0.881 57.079 56.287 -0.148 0.000 0.969 98 K CB -0.168 32.256 32.500 -0.127 0.000 0.799 98 K HN -0.166 nan 8.250 nan 0.000 0.456 99 D N 0.592 120.953 120.400 -0.065 0.000 2.162 99 D HA -0.067 4.578 4.640 0.008 0.000 0.203 99 D C 0.599 176.902 176.300 0.005 0.000 0.967 99 D CA 1.316 55.304 54.000 -0.021 0.000 0.840 99 D CB 0.416 41.211 40.800 -0.008 0.000 0.972 99 D HN 0.388 nan 8.370 nan 0.000 0.482 100 T N -1.338 113.230 114.554 0.024 0.000 3.514 100 T HA 0.258 4.613 4.350 0.008 0.000 0.259 100 T C -2.176 172.593 174.700 0.116 0.000 1.466 100 T CA -1.449 60.696 62.100 0.074 0.000 1.562 100 T CB 1.754 70.688 68.868 0.109 0.000 0.924 100 T HN -0.183 nan 8.240 nan 0.000 0.678 101 P HA -0.105 nan 4.420 nan 0.000 0.217 101 P C 1.314 178.708 177.300 0.157 0.000 1.150 101 P CA 1.179 64.334 63.100 0.092 0.000 0.832 101 P CB 0.449 32.168 31.700 0.032 0.000 0.787 102 E N -0.151 120.115 120.200 0.111 0.000 2.072 102 E HA -0.102 4.253 4.350 0.008 0.000 0.190 102 E C 1.997 178.671 176.600 0.125 0.000 0.982 102 E CA 1.670 58.133 56.400 0.104 0.000 0.803 102 E CB -1.231 28.508 29.700 0.065 0.000 0.755 102 E HN 0.072 nan 8.360 nan 0.000 0.453 103 T N 0.544 115.175 114.554 0.129 0.000 2.759 103 T HA -0.188 4.167 4.350 0.008 0.000 0.269 103 T C 1.328 176.123 174.700 0.159 0.000 1.042 103 T CA 1.274 63.448 62.100 0.124 0.000 1.140 103 T CB -0.505 68.436 68.868 0.122 0.000 0.864 103 T HN 0.405 nan 8.240 nan 0.000 0.455 104 W N 2.374 123.687 121.300 0.022 0.000 2.355 104 W HA -0.166 4.496 4.660 0.003 0.000 0.309 104 W C 1.788 178.316 176.519 0.015 0.000 1.206 104 W CA 1.088 58.446 57.345 0.021 0.000 1.284 104 W CB -0.401 29.068 29.460 0.015 0.000 1.145 104 W HN 0.238 nan 8.180 nan 0.000 0.502 105 N N 0.688 119.486 118.700 0.163 0.000 2.120 105 N HA -0.234 4.511 4.740 0.008 0.000 0.188 105 N C 1.601 177.093 175.510 -0.030 0.000 1.024 105 N CA 2.072 55.141 53.050 0.031 0.000 0.852 105 N CB -1.031 37.488 38.487 0.053 0.000 1.003 105 N HN 0.177 nan 8.380 nan 0.000 0.424 106 M N 0.953 120.583 119.600 0.050 0.000 2.108 106 M HA -0.045 4.440 4.480 0.008 0.000 0.261 106 M C 1.667 178.002 176.300 0.058 0.000 1.066 106 M CA 1.304 56.678 55.300 0.124 0.000 1.107 106 M CB -0.432 32.258 32.600 0.151 0.000 1.356 106 M HN 0.067 nan 8.290 nan 0.000 0.406 107 L N -0.673 120.523 121.223 -0.045 0.000 2.043 107 L HA -0.287 4.058 4.340 0.008 0.000 0.212 107 L C 2.510 179.336 176.870 -0.074 0.000 1.075 107 L CA 1.689 56.486 54.840 -0.073 0.000 0.752 107 L CB -1.119 40.806 42.059 -0.224 0.000 0.891 107 L HN 0.472 nan 8.230 nan 0.000 0.432 108 Q N -0.668 119.020 119.800 -0.187 0.000 2.062 108 Q HA -0.133 4.212 4.340 0.008 0.000 0.196 108 Q C 2.122 178.002 176.000 -0.201 0.000 0.967 108 Q CA 0.858 56.531 55.803 -0.218 0.000 0.832 108 Q CB -0.134 28.468 28.738 -0.228 0.000 0.899 108 Q HN 0.418 nan 8.270 nan 0.000 0.442 109 N N 1.008 119.597 118.700 -0.184 0.000 2.094 109 N HA -0.148 4.596 4.740 0.008 0.000 0.191 109 N C 1.709 177.152 175.510 -0.111 0.000 1.023 109 N CA 1.166 54.065 53.050 -0.251 0.000 0.857 109 N CB -0.057 38.129 38.487 -0.502 0.000 1.013 109 N HN 0.218 nan 8.380 nan 0.000 0.426 110 L N 0.115 121.366 121.223 0.046 0.000 2.217 110 L HA -0.095 4.250 4.340 0.008 0.000 0.211 110 L C 2.285 179.135 176.870 -0.032 0.000 1.107 110 L CA 0.167 55.086 54.840 0.132 0.000 0.783 110 L CB -0.311 41.908 42.059 0.267 0.000 0.919 110 L HN 0.140 nan 8.230 nan 0.000 0.442 111 L N 0.463 121.473 121.223 -0.355 0.000 2.012 111 L HA -0.229 4.116 4.340 0.008 0.000 0.210 111 L C 2.531 179.199 176.870 -0.336 0.000 1.073 111 L CA 1.896 56.242 54.840 -0.823 0.000 0.748 111 L CB -0.436 41.132 42.059 -0.818 0.000 0.891 111 L HN 0.032 nan 8.230 nan 0.000 0.431 112 K N -1.131 119.104 120.400 -0.276 0.000 2.002 112 K HA -0.128 4.197 4.320 0.008 0.000 0.209 112 K C 2.000 178.269 176.600 -0.553 0.000 1.048 112 K CA 1.855 57.918 56.287 -0.373 0.000 0.930 112 K CB -0.244 31.951 32.500 -0.508 0.000 0.714 112 K HN 0.181 nan 8.250 nan 0.000 0.438 113 M N -0.846 118.511 119.600 -0.406 0.000 2.067 113 M HA -0.029 4.456 4.480 0.008 0.000 0.260 113 M C 2.266 178.540 176.300 -0.043 0.000 1.069 113 M CA 2.179 57.332 55.300 -0.245 0.000 1.117 113 M CB -1.454 31.107 32.600 -0.064 0.000 1.334 113 M HN 0.341 nan 8.290 nan 0.000 0.407 114 G N -1.051 107.736 108.800 -0.021 0.000 2.486 114 G HA2 0.101 4.066 3.960 0.008 0.000 0.210 114 G HA3 0.101 4.066 3.960 0.008 0.000 0.210 114 G C 1.573 176.458 174.900 -0.024 0.000 1.168 114 G CA 0.628 45.752 45.100 0.040 0.000 0.820 114 G HN 0.542 nan 8.290 nan 0.000 0.544 115 G N -0.487 108.221 108.800 -0.153 0.000 2.408 115 G HA2 -0.013 3.951 3.960 0.008 0.000 0.217 115 G HA3 -0.013 3.951 3.960 0.008 0.000 0.217 115 G C 1.474 176.079 174.900 -0.492 0.000 1.150 115 G CA 0.925 45.812 45.100 -0.353 0.000 0.776 115 G HN 0.434 nan 8.290 nan 0.000 0.542 116 Y N -1.820 118.443 120.300 -0.061 0.000 2.583 116 Y HA 0.279 4.833 4.550 0.007 0.000 0.270 116 Y C 2.589 178.615 175.900 0.211 0.000 1.113 116 Y CA -0.019 58.104 58.100 0.039 0.000 1.307 116 Y CB -0.268 38.181 38.460 -0.018 0.000 1.369 116 Y HN 0.019 nan 8.280 nan 0.000 0.506 117 Y N 0.106 120.508 120.300 0.171 0.000 2.200 117 Y HA -0.082 4.473 4.550 0.009 0.000 0.290 117 Y C 2.520 178.499 175.900 0.131 0.000 1.137 117 Y CA 0.591 58.776 58.100 0.143 0.000 1.163 117 Y CB -1.423 37.126 38.460 0.149 0.000 0.988 117 Y HN 0.134 nan 8.280 nan 0.000 0.518 118 A N -0.369 122.617 122.820 0.276 0.000 2.066 118 A HA -0.103 4.222 4.320 0.008 0.000 0.218 118 A C 2.151 179.823 177.584 0.146 0.000 1.157 118 A CA 1.971 54.133 52.037 0.208 0.000 0.670 118 A CB -0.926 18.176 19.000 0.171 0.000 0.804 118 A HN 0.487 nan 8.150 nan 0.000 0.453 119 T N -4.337 110.286 114.554 0.115 0.000 3.022 119 T HA 0.471 4.826 4.350 0.008 0.000 0.250 119 T C 1.751 176.499 174.700 0.081 0.000 1.060 119 T CA 0.895 63.033 62.100 0.062 0.000 1.013 119 T CB 0.104 68.985 68.868 0.022 0.000 0.982 119 T HN 0.380 nan 8.240 nan 0.000 0.508 120 A N 2.683 125.577 122.820 0.124 0.000 1.902 120 A HA -0.032 4.293 4.320 0.008 0.000 0.217 120 A C 2.709 180.352 177.584 0.098 0.000 1.181 120 A CA 2.165 54.281 52.037 0.132 0.000 0.623 120 A CB -1.145 17.953 19.000 0.163 0.000 0.818 120 A HN 0.719 nan 8.150 nan 0.000 0.443 121 S N 0.029 115.772 115.700 0.072 0.000 2.383 121 S HA 0.093 4.567 4.470 0.008 0.000 0.227 121 S C 2.105 176.739 174.600 0.056 0.000 1.026 121 S CA 1.296 59.526 58.200 0.050 0.000 0.981 121 S CB -0.620 62.591 63.200 0.018 0.000 0.818 121 S HN 0.874 nan 8.310 nan 0.000 0.472 122 A N 2.033 124.887 122.820 0.058 0.000 1.898 122 A HA 0.026 4.350 4.320 0.008 0.000 0.216 122 A C 2.274 180.017 177.584 0.264 0.000 1.181 122 A CA 1.436 53.565 52.037 0.154 0.000 0.620 122 A CB -0.626 18.456 19.000 0.137 0.000 0.819 122 A HN 0.559 nan 8.150 nan 0.000 0.442 123 K N -0.390 120.121 120.400 0.184 0.000 2.032 123 K HA -0.199 4.126 4.320 0.008 0.000 0.209 123 K C 2.235 178.941 176.600 0.178 0.000 1.048 123 K CA 1.911 58.315 56.287 0.195 0.000 0.927 123 K CB -0.153 32.429 32.500 0.137 0.000 0.712 123 K HN 0.515 nan 8.250 nan 0.000 0.441 124 K N -0.202 120.278 120.400 0.133 0.000 2.217 124 K HA -0.169 4.155 4.320 0.008 0.000 0.202 124 K C 2.039 178.678 176.600 0.066 0.000 1.051 124 K CA 0.948 57.291 56.287 0.092 0.000 0.952 124 K CB -0.109 32.438 32.500 0.079 0.000 0.736 124 K HN 0.101 nan 8.250 nan 0.000 0.453 125 Y N 0.020 120.267 120.300 -0.088 0.000 2.133 125 Y HA -0.226 4.328 4.550 0.008 0.000 0.287 125 Y C 1.290 177.012 175.900 -0.297 0.000 1.134 125 Y CA 1.813 59.757 58.100 -0.261 0.000 1.133 125 Y CB -0.052 38.127 38.460 -0.468 0.000 0.987 125 Y HN 0.071 nan 8.280 nan 0.000 0.502 126 Y N -1.345 119.036 120.300 0.135 0.000 2.476 126 Y HA 0.127 4.682 4.550 0.008 0.000 0.283 126 Y C 0.898 176.798 175.900 0.000 0.000 1.109 126 Y CA 0.328 58.450 58.100 0.036 0.000 1.246 126 Y CB -0.349 38.191 38.460 0.134 0.000 1.068 126 Y HN -0.051 nan 8.280 nan 0.000 0.552 127 M N 1.429 121.130 119.600 0.169 0.000 2.460 127 M HA -0.297 4.188 4.480 0.008 0.000 0.182 127 M C 0.127 176.486 176.300 0.099 0.000 0.903 127 M CA 0.631 55.993 55.300 0.103 0.000 0.555 127 M CB -0.918 31.699 32.600 0.028 0.000 1.106 127 M HN 0.257 nan 8.290 nan 0.000 0.867 128 R N 0.785 121.379 120.500 0.156 0.000 2.442 128 R HA 0.263 4.608 4.340 0.008 0.000 0.291 128 R C -0.172 176.191 176.300 0.106 0.000 1.069 128 R CA 0.058 56.231 56.100 0.122 0.000 1.022 128 R CB 0.817 31.218 30.300 0.169 0.000 0.976 128 R HN 0.244 nan 8.270 nan 0.000 0.443 129 T N 5.268 119.862 114.554 0.067 0.000 2.870 129 T HA 0.152 4.507 4.350 0.008 0.000 0.300 129 T C 0.254 175.023 174.700 0.115 0.000 0.989 129 T CA -0.173 61.939 62.100 0.019 0.000 1.139 129 T CB 0.459 69.293 68.868 -0.056 0.000 0.920 129 T HN 0.487 nan 8.240 nan 0.000 0.537 130 R N 3.848 124.279 120.500 -0.114 0.000 2.582 130 R HA 0.184 4.529 4.340 0.008 0.000 0.271 130 R C -1.422 174.547 176.300 -0.551 0.000 1.078 130 R CA -1.914 54.012 56.100 -0.290 0.000 1.127 130 R CB 0.279 30.416 30.300 -0.271 0.000 1.038 130 R HN 0.402 nan 8.270 nan 0.000 0.500 131 P HA -0.195 nan 4.420 nan 0.000 0.215 131 P C 1.224 178.073 177.300 -0.751 0.000 1.157 131 P CA 1.503 63.818 63.100 -1.309 0.000 0.863 131 P CB -0.201 30.286 31.700 -2.022 0.000 0.787 132 F N -0.231 119.428 119.950 -0.486 0.000 2.250 132 F HA -0.113 4.419 4.527 0.008 0.000 0.301 132 F C 1.710 177.410 175.800 -0.167 0.000 1.077 132 F CA 0.940 58.845 58.000 -0.159 0.000 1.348 132 F CB -1.927 37.078 39.000 0.008 0.000 1.040 132 F HN -0.285 nan 8.300 nan 0.000 0.509 133 V N 0.545 119.822 119.914 -1.061 0.000 2.407 133 V HA -0.165 3.960 4.120 0.008 0.000 0.245 133 V C 2.392 178.193 176.094 -0.489 0.000 1.041 133 V CA 1.401 63.204 62.300 -0.829 0.000 1.040 133 V CB -0.376 30.932 31.823 -0.858 0.000 0.671 133 V HN 0.462 nan 8.190 nan 0.000 0.455 134 L N -0.609 120.290 121.223 -0.541 0.000 2.093 134 L HA -0.007 4.338 4.340 0.008 0.000 0.208 134 L C 1.726 178.254 176.870 -0.570 0.000 1.085 134 L CA 2.136 56.644 54.840 -0.554 0.000 0.755 134 L CB -0.440 41.217 42.059 -0.669 0.000 0.904 134 L HN 0.302 nan 8.230 nan 0.000 0.435 135 F N -0.161 119.621 119.950 -0.280 0.000 2.695 135 F HA 0.287 4.818 4.527 0.008 0.000 0.303 135 F C 0.763 176.273 175.800 -0.483 0.000 1.091 135 F CA -0.738 57.068 58.000 -0.323 0.000 1.300 135 F CB -0.596 38.188 39.000 -0.360 0.000 1.071 135 F HN 0.058 nan 8.300 nan 0.000 0.578 136 N N 1.548 120.128 118.700 -0.200 0.000 2.696 136 N HA -0.252 4.493 4.740 0.008 0.000 0.256 136 N C -0.578 174.896 175.510 -0.061 0.000 1.031 136 N CA 0.766 53.749 53.050 -0.112 0.000 0.730 136 N CB -1.699 36.749 38.487 -0.065 0.000 0.894 136 N HN 0.530 nan 8.380 nan 0.000 0.544 137 H N -1.045 118.142 119.070 0.195 0.000 2.737 137 H HA 0.439 5.000 4.556 0.008 0.000 0.358 137 H C -0.038 175.499 175.328 0.349 0.000 1.187 137 H CA -0.722 55.467 56.048 0.236 0.000 1.221 137 H CB 1.447 31.264 29.762 0.090 0.000 1.799 137 H HN 0.095 nan 8.280 nan 0.000 0.568 138 S N 0.992 116.989 115.700 0.494 0.000 2.548 138 S HA 0.108 4.582 4.470 0.008 0.000 0.277 138 S C 0.371 175.189 174.600 0.362 0.000 1.315 138 S CA -0.649 57.764 58.200 0.354 0.000 1.050 138 S CB 0.225 63.599 63.200 0.290 0.000 0.918 138 S HN 0.681 nan 8.310 nan 0.000 0.497 139 T N 0.790 115.383 114.554 0.065 0.000 2.729 139 T HA 0.111 4.466 4.350 0.008 0.000 0.298 139 T C 1.833 176.579 174.700 0.076 0.000 1.013 139 T CA -0.020 62.067 62.100 -0.021 0.000 0.957 139 T CB -0.192 68.427 68.868 -0.415 0.000 1.130 139 T HN 0.958 nan 8.240 nan 0.000 0.526 140 c N -0.759 117.695 118.600 -0.244 0.000 2.522 140 c HA 0.403 4.978 4.570 0.008 0.000 0.271 140 c C 1.260 175.234 174.090 -0.194 0.000 1.425 140 c CA -0.513 55.554 56.329 -0.437 0.000 1.751 140 c CB -1.630 40.105 42.510 -1.292 0.000 1.775 140 c HN 0.895 nan 8.230 nan 0.000 0.557 141 R N 0.494 120.905 120.500 -0.148 0.000 2.687 141 R HA 0.287 4.632 4.340 0.008 0.000 0.264 141 R C -2.185 174.069 176.300 -0.076 0.000 1.715 141 R CA -1.145 54.901 56.100 -0.090 0.000 1.633 141 R CB 0.597 30.844 30.300 -0.089 0.000 1.353 141 R HN 0.099 nan 8.270 nan 0.000 0.653 142 P HA -0.179 nan 4.420 nan 0.000 0.217 142 P C 0.215 177.508 177.300 -0.012 0.000 1.148 142 P CA 1.281 64.368 63.100 -0.021 0.000 0.828 142 P CB 0.373 32.093 31.700 0.034 0.000 0.783 143 E N -0.595 119.605 120.200 0.000 0.000 2.160 143 E HA -0.177 4.177 4.350 0.008 0.000 0.195 143 E C 1.293 177.901 176.600 0.013 0.000 0.991 143 E CA 1.218 57.626 56.400 0.013 0.000 0.810 143 E CB -0.750 28.960 29.700 0.017 0.000 0.742 143 E HN 0.317 nan 8.360 nan 0.000 0.466 144 D N 0.014 120.412 120.400 -0.003 0.000 2.339 144 D HA -0.008 4.636 4.640 0.008 0.000 0.217 144 D C 1.066 177.372 176.300 0.010 0.000 1.050 144 D CA 0.211 54.220 54.000 0.015 0.000 0.856 144 D CB 0.074 40.892 40.800 0.031 0.000 0.922 144 D HN 0.273 nan 8.370 nan 0.000 0.518 145 E N 0.442 120.630 120.200 -0.019 0.000 2.153 145 E HA -0.143 4.212 4.350 0.008 0.000 0.194 145 E C 1.457 178.137 176.600 0.134 0.000 0.988 145 E CA 0.640 57.048 56.400 0.013 0.000 0.811 145 E CB 0.143 29.841 29.700 -0.004 0.000 0.746 145 E HN 0.164 nan 8.360 nan 0.000 0.466 146 N N -0.074 118.682 118.700 0.093 0.000 2.171 146 N HA -0.076 4.669 4.740 0.008 0.000 0.184 146 N C 1.819 177.379 175.510 0.083 0.000 1.021 146 N CA 1.397 54.500 53.050 0.089 0.000 0.854 146 N CB -0.421 38.105 38.487 0.064 0.000 0.994 146 N HN 0.108 nan 8.380 nan 0.000 0.426 147 T N 1.828 116.430 114.554 0.079 0.000 2.746 147 T HA -0.008 4.347 4.350 0.008 0.000 0.267 147 T C 2.114 176.873 174.700 0.098 0.000 1.039 147 T CA 0.666 62.817 62.100 0.085 0.000 1.142 147 T CB -0.332 68.591 68.868 0.092 0.000 0.866 147 T HN 0.136 nan 8.240 nan 0.000 0.444 148 L N 0.309 121.596 121.223 0.107 0.000 2.191 148 L HA -0.044 4.300 4.340 0.008 0.000 0.212 148 L C 2.892 179.828 176.870 0.109 0.000 1.103 148 L CA 1.128 56.029 54.840 0.101 0.000 0.769 148 L CB -0.461 41.647 42.059 0.083 0.000 0.908 148 L HN 0.177 nan 8.230 nan 0.000 0.438 149 R N 0.223 120.800 120.500 0.128 0.000 2.148 149 R HA -0.137 4.208 4.340 0.008 0.000 0.227 149 R C 1.886 178.201 176.300 0.026 0.000 1.103 149 R CA 0.998 57.132 56.100 0.057 0.000 0.983 149 R CB -0.046 30.287 30.300 0.055 0.000 0.874 149 R HN 0.299 nan 8.270 nan 0.000 0.451 150 K N -0.079 120.349 120.400 0.047 0.000 2.487 150 K HA -0.021 4.303 4.320 0.008 0.000 0.192 150 K C -0.365 176.264 176.600 0.049 0.000 1.027 150 K CA 0.333 56.644 56.287 0.041 0.000 1.054 150 K CB 0.223 32.752 32.500 0.049 0.000 0.824 150 K HN 0.009 nan 8.250 nan 0.000 0.510 151 D N -0.398 120.035 120.400 0.055 0.000 2.757 151 D HA 0.223 4.868 4.640 0.008 0.000 0.249 151 D C -0.477 175.860 176.300 0.062 0.000 1.168 151 D CA -0.522 53.522 54.000 0.073 0.000 0.870 151 D CB 1.330 42.189 40.800 0.097 0.000 1.411 151 D HN 0.082 nan 8.370 nan 0.000 0.525 152 G N 1.734 110.584 108.800 0.084 0.000 2.414 152 G HA2 0.121 4.086 3.960 0.008 0.000 0.236 152 G HA3 0.121 4.086 3.960 0.008 0.000 0.236 152 G C 1.005 175.981 174.900 0.127 0.000 1.293 152 G CA -0.158 45.008 45.100 0.109 0.000 0.869 152 G HN 0.454 nan 8.290 nan 0.000 0.556 153 S N 1.266 117.058 115.700 0.153 0.000 2.383 153 S HA -0.072 4.403 4.470 0.008 0.000 0.227 153 S C 0.550 175.324 174.600 0.290 0.000 1.026 153 S CA 0.725 59.037 58.200 0.187 0.000 0.981 153 S CB -0.235 63.122 63.200 0.262 0.000 0.818 153 S HN 0.548 nan 8.310 nan 0.000 0.472 154 Y N 3.333 123.730 120.300 0.162 0.000 2.335 154 Y HA 0.518 5.073 4.550 0.009 0.000 0.338 154 Y C -2.596 173.393 175.900 0.148 0.000 0.977 154 Y CA -2.894 55.292 58.100 0.143 0.000 1.114 154 Y CB 1.441 39.954 38.460 0.088 0.000 1.182 154 Y HN 0.102 nan 8.280 nan 0.000 0.463 155 P HA 0.067 nan 4.420 nan 0.000 0.276 155 P C -0.768 176.482 177.300 -0.084 0.000 1.261 155 P CA -0.472 62.364 63.100 -0.440 0.000 0.800 155 P CB 1.228 32.665 31.700 -0.439 0.000 1.066 156 S N -0.288 115.382 115.700 -0.050 0.000 2.488 156 S HA 0.247 4.721 4.470 0.008 0.000 0.278 156 S C 1.730 176.288 174.600 -0.069 0.000 1.259 156 S CA 0.061 58.227 58.200 -0.058 0.000 1.061 156 S CB -0.859 62.170 63.200 -0.285 0.000 0.910 156 S HN 0.561 nan 8.310 nan 0.000 0.491 157 G N 3.297 112.091 108.800 -0.009 0.000 2.430 157 G HA2 -0.084 3.880 3.960 0.008 0.000 0.216 157 G HA3 -0.084 3.880 3.960 0.008 0.000 0.216 157 G C 1.231 176.156 174.900 0.042 0.000 1.146 157 G CA 0.294 45.380 45.100 -0.023 0.000 0.793 157 G HN 0.936 nan 8.290 nan 0.000 0.537 158 H N 0.424 119.403 119.070 -0.152 0.000 2.352 158 H HA -0.066 4.495 4.556 0.008 0.000 0.299 158 H C 1.741 176.958 175.328 -0.186 0.000 1.097 158 H CA 1.150 57.112 56.048 -0.144 0.000 1.311 158 H CB 0.298 29.954 29.762 -0.176 0.000 1.377 158 H HN 0.312 nan 8.280 nan 0.000 0.504 159 D N 0.374 120.714 120.400 -0.099 0.000 2.249 159 D HA 0.006 4.650 4.640 0.008 0.000 0.205 159 D C 2.230 178.471 176.300 -0.098 0.000 0.962 159 D CA 0.564 54.481 54.000 -0.139 0.000 0.860 159 D CB 0.107 40.808 40.800 -0.165 0.000 0.955 159 D HN 0.317 nan 8.370 nan 0.000 0.505 160 A N 0.683 123.473 122.820 -0.051 0.000 1.930 160 A HA -0.204 4.121 4.320 0.008 0.000 0.217 160 A C 2.064 179.651 177.584 0.006 0.000 1.175 160 A CA 0.951 52.979 52.037 -0.016 0.000 0.627 160 A CB -0.686 18.318 19.000 0.006 0.000 0.815 160 A HN 0.269 nan 8.150 nan 0.000 0.443 161 Y N 1.958 122.166 120.300 -0.154 0.000 2.153 161 Y HA -0.171 4.384 4.550 0.008 0.000 0.289 161 Y C 2.853 178.622 175.900 -0.219 0.000 1.127 161 Y CA 1.667 59.657 58.100 -0.184 0.000 1.131 161 Y CB -0.795 37.529 38.460 -0.226 0.000 0.995 161 Y HN 0.394 nan 8.280 nan 0.000 0.505 162 S N -1.462 113.941 115.700 -0.495 0.000 2.399 162 S HA -0.186 4.289 4.470 0.008 0.000 0.231 162 S C 1.916 176.328 174.600 -0.314 0.000 1.022 162 S CA 1.698 59.507 58.200 -0.651 0.000 0.983 162 S CB -1.183 61.462 63.200 -0.925 0.000 0.803 162 S HN 0.512 nan 8.310 nan 0.000 0.480 163 T N 2.750 117.182 114.554 -0.204 0.000 2.770 163 T HA 0.090 4.445 4.350 0.008 0.000 0.263 163 T C 1.698 176.295 174.700 -0.172 0.000 1.039 163 T CA 1.220 63.246 62.100 -0.123 0.000 1.142 163 T CB -0.577 68.240 68.868 -0.084 0.000 0.868 163 T HN 0.330 nan 8.240 nan 0.000 0.435 164 L N 1.197 122.327 121.223 -0.156 0.000 2.042 164 L HA -0.001 4.344 4.340 0.008 0.000 0.210 164 L C 2.143 178.895 176.870 -0.196 0.000 1.076 164 L CA 1.515 56.274 54.840 -0.136 0.000 0.749 164 L CB -0.868 41.189 42.059 -0.004 0.000 0.893 164 L HN 0.131 nan 8.230 nan 0.000 0.432 165 L N 0.082 121.127 121.223 -0.296 0.000 2.017 165 L HA -0.112 4.233 4.340 0.008 0.000 0.208 165 L C 2.581 179.213 176.870 -0.396 0.000 1.073 165 L CA 2.119 56.706 54.840 -0.421 0.000 0.745 165 L CB -1.320 40.263 42.059 -0.795 0.000 0.894 165 L HN 0.350 nan 8.230 nan 0.000 0.432 166 A N -0.871 121.782 122.820 -0.278 0.000 1.940 166 A HA -0.181 4.144 4.320 0.008 0.000 0.219 166 A C 2.266 179.751 177.584 -0.165 0.000 1.176 166 A CA 2.012 53.993 52.037 -0.093 0.000 0.631 166 A CB -0.767 18.276 19.000 0.071 0.000 0.814 166 A HN 0.501 nan 8.150 nan 0.000 0.446 167 L N -0.936 120.092 121.223 -0.326 0.000 2.044 167 L HA -0.108 4.237 4.340 0.008 0.000 0.205 167 L C 2.519 179.133 176.870 -0.426 0.000 1.075 167 L CA 0.836 55.323 54.840 -0.589 0.000 0.747 167 L CB -0.606 40.684 42.059 -1.282 0.000 0.903 167 L HN 0.219 nan 8.230 nan 0.000 0.435 168 V N 0.393 120.182 119.914 -0.209 0.000 2.332 168 V HA -0.297 3.828 4.120 0.008 0.000 0.248 168 V C 2.407 178.543 176.094 0.070 0.000 1.055 168 V CA 1.742 64.144 62.300 0.170 0.000 1.038 168 V CB -0.388 31.581 31.823 0.244 0.000 0.651 168 V HN 0.349 nan 8.190 nan 0.000 0.450 169 L N -0.397 120.800 121.223 -0.044 0.000 2.141 169 L HA -0.123 4.222 4.340 0.008 0.000 0.209 169 L C 2.547 179.423 176.870 0.009 0.000 1.094 169 L CA 1.356 56.176 54.840 -0.032 0.000 0.763 169 L CB -0.557 41.447 42.059 -0.092 0.000 0.908 169 L HN 0.297 nan 8.230 nan 0.000 0.437 170 S N -0.765 114.934 115.700 -0.003 0.000 2.402 170 S HA -0.236 4.239 4.470 0.008 0.000 0.229 170 S C 1.907 176.538 174.600 0.051 0.000 1.021 170 S CA 1.083 59.294 58.200 0.017 0.000 0.974 170 S CB -0.125 63.066 63.200 -0.014 0.000 0.800 170 S HN 0.437 nan 8.310 nan 0.000 0.484 171 Q N 0.568 120.422 119.800 0.090 0.000 2.123 171 Q HA 0.006 4.350 4.340 0.008 0.000 0.199 171 Q C 2.115 178.164 176.000 0.081 0.000 0.966 171 Q CA 1.177 57.062 55.803 0.136 0.000 0.845 171 Q CB -0.205 28.694 28.738 0.267 0.000 0.907 171 Q HN 0.574 nan 8.270 nan 0.000 0.439 172 A N 0.301 123.157 122.820 0.060 0.000 2.021 172 A HA 0.014 4.339 4.320 0.008 0.000 0.216 172 A C 1.330 178.932 177.584 0.029 0.000 1.163 172 A CA 0.576 52.631 52.037 0.030 0.000 0.676 172 A CB 0.160 19.170 19.000 0.017 0.000 0.818 172 A HN 0.185 nan 8.150 nan 0.000 0.453 173 R N -0.197 120.324 120.500 0.035 0.000 2.644 173 R HA 0.234 4.579 4.340 0.008 0.000 0.271 173 R C -2.354 173.968 176.300 0.036 0.000 1.687 173 R CA -1.358 54.763 56.100 0.034 0.000 1.655 173 R CB 0.990 31.312 30.300 0.037 0.000 1.285 173 R HN 0.121 nan 8.270 nan 0.000 0.643 174 P HA -0.126 nan 4.420 nan 0.000 0.222 174 P C 0.031 177.349 177.300 0.030 0.000 1.147 174 P CA 1.017 64.138 63.100 0.034 0.000 0.790 174 P CB 0.474 32.194 31.700 0.034 0.000 0.780 175 E N -0.191 120.026 120.200 0.027 0.000 2.265 175 E HA -0.118 4.237 4.350 0.008 0.000 0.196 175 E C 1.413 178.029 176.600 0.027 0.000 0.996 175 E CA 0.863 57.278 56.400 0.024 0.000 0.832 175 E CB -0.525 29.188 29.700 0.022 0.000 0.756 175 E HN 0.200 nan 8.360 nan 0.000 0.491 176 R N -0.048 120.471 120.500 0.033 0.000 2.633 176 R HA 0.397 4.742 4.340 0.008 0.000 0.348 176 R C 1.017 177.342 176.300 0.042 0.000 1.100 176 R CA 0.402 56.525 56.100 0.038 0.000 1.068 176 R CB 0.416 30.744 30.300 0.048 0.000 1.351 176 R HN 0.153 nan 8.270 nan 0.000 0.575 177 A N 1.585 124.426 122.820 0.035 0.000 1.898 177 A HA -0.238 4.087 4.320 0.008 0.000 0.216 177 A C 2.199 179.804 177.584 0.034 0.000 1.181 177 A CA 1.270 53.328 52.037 0.034 0.000 0.620 177 A CB -0.127 18.890 19.000 0.028 0.000 0.819 177 A HN 0.455 nan 8.150 nan 0.000 0.442 178 Q N -0.501 119.315 119.800 0.026 0.000 2.084 178 Q HA -0.220 4.125 4.340 0.008 0.000 0.202 178 Q C 1.539 177.555 176.000 0.026 0.000 0.978 178 Q CA 1.792 57.607 55.803 0.021 0.000 0.844 178 Q CB -0.433 28.311 28.738 0.010 0.000 0.898 178 Q HN 0.589 nan 8.270 nan 0.000 0.426 179 E N 1.311 121.528 120.200 0.029 0.000 2.072 179 E HA -0.073 4.281 4.350 0.008 0.000 0.191 179 E C 2.015 178.647 176.600 0.053 0.000 0.985 179 E CA 1.194 57.611 56.400 0.029 0.000 0.801 179 E CB -0.140 29.576 29.700 0.025 0.000 0.750 179 E HN 0.315 nan 8.360 nan 0.000 0.452 180 L N 0.134 121.406 121.223 0.081 0.000 2.056 180 L HA -0.144 4.201 4.340 0.008 0.000 0.207 180 L C 2.377 179.327 176.870 0.133 0.000 1.078 180 L CA 1.122 56.045 54.840 0.138 0.000 0.749 180 L CB -0.442 41.697 42.059 0.133 0.000 0.901 180 L HN 0.163 nan 8.230 nan 0.000 0.433 181 A N -0.050 122.825 122.820 0.091 0.000 1.898 181 A HA -0.232 4.093 4.320 0.008 0.000 0.216 181 A C 2.428 180.094 177.584 0.136 0.000 1.181 181 A CA 1.691 53.788 52.037 0.100 0.000 0.620 181 A CB -0.533 18.506 19.000 0.065 0.000 0.819 181 A HN 0.347 nan 8.150 nan 0.000 0.442 182 R N -1.000 119.556 120.500 0.094 0.000 2.066 182 R HA -0.157 4.188 4.340 0.008 0.000 0.232 182 R C 2.358 178.723 176.300 0.109 0.000 1.131 182 R CA 1.630 57.786 56.100 0.092 0.000 0.955 182 R CB -0.221 30.098 30.300 0.031 0.000 0.851 182 R HN 0.322 nan 8.270 nan 0.000 0.432 183 R N 0.296 120.830 120.500 0.056 0.000 2.096 183 R HA -0.036 4.309 4.340 0.008 0.000 0.235 183 R C 2.076 178.441 176.300 0.109 0.000 1.127 183 R CA 1.926 58.012 56.100 -0.023 0.000 0.968 183 R CB -1.235 28.989 30.300 -0.127 0.000 0.861 183 R HN 0.438 nan 8.270 nan 0.000 0.440 184 G N -0.360 108.577 108.800 0.229 0.000 2.422 184 G HA2 -0.277 3.688 3.960 0.008 0.000 0.218 184 G HA3 -0.277 3.688 3.960 0.008 0.000 0.218 184 G C 1.360 176.399 174.900 0.232 0.000 1.146 184 G CA 0.636 45.906 45.100 0.283 0.000 0.769 184 G HN 0.429 nan 8.290 nan 0.000 0.547 185 W N 1.440 122.789 121.300 0.081 0.000 2.379 185 W HA -0.010 4.654 4.660 0.006 0.000 0.307 185 W C 2.203 178.754 176.519 0.054 0.000 1.200 185 W CA 1.457 58.839 57.345 0.063 0.000 1.297 185 W CB -0.195 29.288 29.460 0.038 0.000 1.140 185 W HN 0.391 nan 8.180 nan 0.000 0.507 186 E N -0.278 120.047 120.200 0.208 0.000 2.160 186 E HA -0.243 4.111 4.350 0.008 0.000 0.195 186 E C 1.979 178.548 176.600 -0.053 0.000 0.991 186 E CA 1.487 57.922 56.400 0.058 0.000 0.810 186 E CB -0.655 29.020 29.700 -0.041 0.000 0.742 186 E HN 0.105 nan 8.360 nan 0.000 0.466 187 F N 0.886 120.794 119.950 -0.069 0.000 2.091 187 F HA -0.172 4.359 4.527 0.006 0.000 0.299 187 F C 2.470 178.195 175.800 -0.124 0.000 1.103 187 F CA 1.626 59.569 58.000 -0.096 0.000 1.228 187 F CB -0.989 37.959 39.000 -0.087 0.000 0.984 187 F HN 0.059 nan 8.300 nan 0.000 0.477 188 G N -0.922 107.883 108.800 0.007 0.000 2.446 188 G HA2 -0.282 3.682 3.960 0.008 0.000 0.217 188 G HA3 -0.282 3.682 3.960 0.008 0.000 0.217 188 G C 1.500 176.345 174.900 -0.092 0.000 1.168 188 G CA 0.891 45.910 45.100 -0.135 0.000 0.771 188 G HN 0.395 nan 8.290 nan 0.000 0.551 189 Q N 0.303 120.054 119.800 -0.080 0.000 2.096 189 Q HA -0.096 4.249 4.340 0.008 0.000 0.204 189 Q C 2.963 178.960 176.000 -0.006 0.000 0.982 189 Q CA 1.555 57.354 55.803 -0.007 0.000 0.850 189 Q CB -0.283 28.485 28.738 0.051 0.000 0.901 189 Q HN 0.428 nan 8.270 nan 0.000 0.422 190 S N 0.511 116.199 115.700 -0.020 0.000 2.370 190 S HA -0.150 4.325 4.470 0.008 0.000 0.226 190 S C 1.870 176.455 174.600 -0.026 0.000 1.033 190 S CA 1.251 59.427 58.200 -0.039 0.000 1.011 190 S CB -0.096 63.072 63.200 -0.053 0.000 0.852 190 S HN 0.212 nan 8.310 nan 0.000 0.457 191 R N 0.797 121.308 120.500 0.018 0.000 2.096 191 R HA 0.039 4.384 4.340 0.008 0.000 0.235 191 R C 2.137 178.468 176.300 0.050 0.000 1.127 191 R CA 0.816 56.941 56.100 0.040 0.000 0.968 191 R CB -1.064 29.226 30.300 -0.017 0.000 0.861 191 R HN 0.271 nan 8.270 nan 0.000 0.440 192 V N 0.463 120.397 119.914 0.033 0.000 2.427 192 V HA -0.190 3.935 4.120 0.008 0.000 0.248 192 V C 2.074 178.195 176.094 0.044 0.000 1.051 192 V CA 1.643 63.977 62.300 0.058 0.000 1.048 192 V CB -0.361 31.492 31.823 0.049 0.000 0.666 192 V HN 0.241 nan 8.190 nan 0.000 0.456 193 I N -0.931 119.642 120.570 0.004 0.000 2.353 193 I HA -0.242 3.933 4.170 0.008 0.000 0.248 193 I C 2.584 178.627 176.117 -0.125 0.000 1.119 193 I CA 1.262 62.556 61.300 -0.010 0.000 1.417 193 I CB -0.434 37.560 38.000 -0.010 0.000 1.078 193 I HN 0.380 nan 8.210 nan 0.000 0.421 194 c N 0.865 119.335 118.600 -0.217 0.000 2.422 194 c HA -0.039 4.536 4.570 0.008 0.000 0.279 194 c C 2.131 176.132 174.090 -0.149 0.000 1.305 194 c CA 1.291 57.404 56.329 -0.360 0.000 1.757 194 c CB -1.435 40.921 42.510 -0.257 0.000 1.962 194 c HN 0.815 nan 8.230 nan 0.000 0.499 195 G N -1.350 107.463 108.800 0.022 0.000 2.159 195 G HA2 -0.118 3.847 3.960 0.008 0.000 0.227 195 G HA3 -0.118 3.847 3.960 0.008 0.000 0.227 195 G C 0.798 175.754 174.900 0.093 0.000 0.986 195 G CA 0.428 45.662 45.100 0.225 0.000 0.651 195 G HN 1.062 nan 8.290 nan 0.000 0.523 196 A N -0.694 122.085 122.820 -0.069 0.000 2.195 196 A HA 0.588 4.913 4.320 0.008 0.000 0.210 196 A C 0.707 178.011 177.584 -0.467 0.000 1.165 196 A CA 1.162 53.084 52.037 -0.191 0.000 0.806 196 A CB 0.082 18.877 19.000 -0.342 0.000 0.847 196 A HN 0.707 nan 8.150 nan 0.000 0.482 197 H N -3.040 115.964 119.070 -0.110 0.000 2.768 197 H HA 0.468 5.029 4.556 0.009 0.000 0.371 197 H C -1.138 174.129 175.328 -0.101 0.000 1.151 197 H CA -0.765 55.224 56.048 -0.099 0.000 1.165 197 H CB 0.618 30.357 29.762 -0.039 0.000 1.722 197 H HN 0.449 nan 8.280 nan 0.000 0.543 198 W N 1.270 122.663 121.300 0.155 0.000 2.161 198 W HA 0.103 4.767 4.660 0.007 0.000 0.344 198 W C 1.752 178.297 176.519 0.042 0.000 1.262 198 W CA -0.243 57.151 57.345 0.081 0.000 1.270 198 W CB 0.637 30.132 29.460 0.058 0.000 1.126 198 W HN 0.679 nan 8.180 nan 0.000 0.598 199 Q N 1.407 121.336 119.800 0.214 0.000 2.112 199 Q HA -0.256 4.089 4.340 0.008 0.000 0.206 199 Q C 2.096 178.125 176.000 0.049 0.000 0.987 199 Q CA 3.010 58.820 55.803 0.012 0.000 0.858 199 Q CB -0.490 28.078 28.738 -0.283 0.000 0.905 199 Q HN 0.534 nan 8.270 nan 0.000 0.420 200 S N -0.327 115.427 115.700 0.090 0.000 2.402 200 S HA -0.138 4.337 4.470 0.008 0.000 0.229 200 S C 1.403 176.161 174.600 0.263 0.000 1.021 200 S CA 1.041 59.328 58.200 0.145 0.000 0.974 200 S CB -0.421 62.836 63.200 0.095 0.000 0.800 200 S HN 0.406 nan 8.310 nan 0.000 0.484 201 D N 1.870 122.468 120.400 0.330 0.000 2.104 201 D HA -0.064 4.581 4.640 0.008 0.000 0.194 201 D C 2.126 178.474 176.300 0.081 0.000 0.994 201 D CA 1.104 55.273 54.000 0.281 0.000 0.830 201 D CB -0.639 40.376 40.800 0.360 0.000 0.959 201 D HN 0.346 nan 8.370 nan 0.000 0.452 202 V N 1.596 121.542 119.914 0.053 0.000 2.358 202 V HA -0.186 3.939 4.120 0.008 0.000 0.246 202 V C 1.886 177.946 176.094 -0.056 0.000 1.047 202 V CA 1.650 63.917 62.300 -0.055 0.000 1.035 202 V CB -0.347 31.430 31.823 -0.077 0.000 0.658 202 V HN 0.048 nan 8.190 nan 0.000 0.452 203 D N 0.477 120.874 120.400 -0.006 0.000 2.144 203 D HA -0.107 4.538 4.640 0.008 0.000 0.199 203 D C 2.175 178.508 176.300 0.055 0.000 0.984 203 D CA 1.641 55.651 54.000 0.016 0.000 0.834 203 D CB -0.212 40.630 40.800 0.069 0.000 0.955 203 D HN 0.453 nan 8.370 nan 0.000 0.465 204 A N 0.594 123.445 122.820 0.050 0.000 1.968 204 A HA 0.089 4.414 4.320 0.008 0.000 0.217 204 A C 2.337 179.937 177.584 0.027 0.000 1.169 204 A CA 1.687 53.739 52.037 0.026 0.000 0.638 204 A CB -0.811 18.099 19.000 -0.151 0.000 0.812 204 A HN 0.284 nan 8.150 nan 0.000 0.446 205 G N -0.340 108.442 108.800 -0.029 0.000 2.422 205 G HA2 -0.211 3.754 3.960 0.008 0.000 0.218 205 G HA3 -0.211 3.754 3.960 0.008 0.000 0.218 205 G C 1.727 176.633 174.900 0.010 0.000 1.146 205 G CA 0.790 45.872 45.100 -0.029 0.000 0.769 205 G HN 0.536 nan 8.290 nan 0.000 0.547 206 R N -1.119 119.385 120.500 0.006 0.000 2.103 206 R HA -0.155 4.189 4.340 0.008 0.000 0.242 206 R C 2.287 178.642 176.300 0.092 0.000 1.142 206 R CA 1.601 57.714 56.100 0.020 0.000 0.960 206 R CB -0.481 29.814 30.300 -0.009 0.000 0.858 206 R HN 0.520 nan 8.270 nan 0.000 0.439 207 Y N 0.765 121.087 120.300 0.036 0.000 2.286 207 Y HA -0.127 4.429 4.550 0.009 0.000 0.293 207 Y C 2.103 178.064 175.900 0.102 0.000 1.124 207 Y CA 0.872 59.017 58.100 0.074 0.000 1.178 207 Y CB -0.039 38.484 38.460 0.106 0.000 1.010 207 Y HN -0.243 nan 8.280 nan 0.000 0.536 208 V N -0.026 120.009 119.914 0.202 0.000 2.332 208 V HA -0.300 3.824 4.120 0.008 0.000 0.248 208 V C 2.603 178.730 176.094 0.055 0.000 1.055 208 V CA 2.027 64.433 62.300 0.177 0.000 1.038 208 V CB -1.559 30.365 31.823 0.167 0.000 0.651 208 V HN 0.614 nan 8.190 nan 0.000 0.450 209 G N -0.583 108.232 108.800 0.025 0.000 2.450 209 G HA2 -0.210 3.755 3.960 0.008 0.000 0.220 209 G HA3 -0.210 3.755 3.960 0.008 0.000 0.220 209 G C 1.705 176.599 174.900 -0.010 0.000 1.130 209 G CA 1.106 46.207 45.100 0.003 0.000 0.760 209 G HN 0.628 nan 8.290 nan 0.000 0.557 210 A N -0.003 122.777 122.820 -0.066 0.000 1.898 210 A HA 0.204 4.528 4.320 0.008 0.000 0.214 210 A C 2.571 180.106 177.584 -0.081 0.000 1.183 210 A CA 1.478 53.478 52.037 -0.062 0.000 0.622 210 A CB -0.463 18.456 19.000 -0.136 0.000 0.824 210 A HN 0.219 nan 8.150 nan 0.000 0.444 211 V N 0.320 120.093 119.914 -0.234 0.000 2.332 211 V HA -0.257 3.867 4.120 0.008 0.000 0.248 211 V C 2.606 178.638 176.094 -0.104 0.000 1.055 211 V CA 2.491 64.642 62.300 -0.248 0.000 1.038 211 V CB -0.661 30.929 31.823 -0.388 0.000 0.651 211 V HN 0.760 nan 8.190 nan 0.000 0.450 212 E N 0.019 120.210 120.200 -0.015 0.000 2.107 212 E HA -0.214 4.141 4.350 0.008 0.000 0.191 212 E C 1.887 178.480 176.600 -0.012 0.000 0.982 212 E CA 1.168 57.582 56.400 0.022 0.000 0.809 212 E CB -0.438 29.316 29.700 0.089 0.000 0.756 212 E HN 0.498 nan 8.360 nan 0.000 0.459 213 F N 0.838 120.698 119.950 -0.150 0.000 2.126 213 F HA -0.132 4.395 4.527 0.001 0.000 0.299 213 F C 1.996 177.664 175.800 -0.221 0.000 1.096 213 F CA 1.731 59.612 58.000 -0.198 0.000 1.255 213 F CB -0.763 38.155 39.000 -0.136 0.000 0.997 213 F HN 0.129 nan 8.300 nan 0.000 0.479 214 A N 0.237 122.915 122.820 -0.238 0.000 1.898 214 A HA -0.158 4.167 4.320 0.008 0.000 0.216 214 A C 2.201 179.601 177.584 -0.307 0.000 1.181 214 A CA 1.603 53.450 52.037 -0.317 0.000 0.620 214 A CB -0.710 18.185 19.000 -0.175 0.000 0.819 214 A HN 0.380 nan 8.150 nan 0.000 0.442 215 R N 0.264 120.621 120.500 -0.238 0.000 2.115 215 R HA 0.042 4.387 4.340 0.008 0.000 0.230 215 R C 1.702 177.843 176.300 -0.264 0.000 1.111 215 R CA 1.448 57.420 56.100 -0.214 0.000 0.976 215 R CB -0.965 29.233 30.300 -0.169 0.000 0.870 215 R HN 0.487 nan 8.270 nan 0.000 0.445 216 L N 0.470 121.461 121.223 -0.388 0.000 2.191 216 L HA -0.163 4.182 4.340 0.008 0.000 0.212 216 L C 2.137 178.649 176.870 -0.597 0.000 1.103 216 L CA 1.028 55.491 54.840 -0.629 0.000 0.769 216 L CB -0.435 40.917 42.059 -1.178 0.000 0.908 216 L HN 0.257 nan 8.230 nan 0.000 0.438 217 Q N -0.571 118.933 119.800 -0.494 0.000 2.226 217 Q HA -0.145 4.200 4.340 0.008 0.000 0.204 217 Q C 2.122 178.056 176.000 -0.110 0.000 0.975 217 Q CA 1.845 57.494 55.803 -0.257 0.000 0.866 217 Q CB -0.557 27.996 28.738 -0.308 0.000 0.915 217 Q HN 0.611 nan 8.270 nan 0.000 0.440 218 T N -2.910 111.565 114.554 -0.131 0.000 3.107 218 T HA 0.273 4.628 4.350 0.008 0.000 0.249 218 T C 0.795 175.474 174.700 -0.034 0.000 1.096 218 T CA -0.151 61.904 62.100 -0.075 0.000 1.012 218 T CB -0.075 68.741 68.868 -0.088 0.000 0.977 218 T HN 0.001 nan 8.240 nan 0.000 0.527 219 I N 2.533 123.096 120.570 -0.012 0.000 2.330 219 I HA 0.303 4.478 4.170 0.008 0.000 0.286 219 I C -1.726 174.439 176.117 0.081 0.000 1.025 219 I CA -2.845 58.483 61.300 0.046 0.000 1.197 219 I CB 2.188 40.237 38.000 0.082 0.000 1.358 219 I HN -0.107 nan 8.210 nan 0.000 0.467 220 P HA -0.252 nan 4.420 nan 0.000 0.216 220 P C 1.534 178.865 177.300 0.052 0.000 1.153 220 P CA 1.363 64.490 63.100 0.045 0.000 0.858 220 P CB 0.280 32.003 31.700 0.039 0.000 0.789 221 A N -1.208 121.675 122.820 0.105 0.000 1.940 221 A HA -0.228 4.097 4.320 0.008 0.000 0.219 221 A C 2.125 179.759 177.584 0.083 0.000 1.176 221 A CA 1.621 53.753 52.037 0.157 0.000 0.631 221 A CB -1.840 17.332 19.000 0.287 0.000 0.814 221 A HN 0.207 nan 8.150 nan 0.000 0.446 222 F N 0.470 120.284 119.950 -0.227 0.000 2.146 222 F HA -0.168 4.367 4.527 0.013 0.000 0.298 222 F C 2.422 178.030 175.800 -0.319 0.000 1.096 222 F CA 2.013 59.621 58.000 -0.655 0.000 1.275 222 F CB -0.199 38.361 39.000 -0.732 0.000 1.008 222 F HN 0.192 nan 8.300 nan 0.000 0.480 223 Q N 1.079 120.730 119.800 -0.249 0.000 2.124 223 Q HA -0.243 4.102 4.340 0.008 0.000 0.202 223 Q C 2.288 178.142 176.000 -0.242 0.000 0.977 223 Q CA 1.982 57.633 55.803 -0.253 0.000 0.850 223 Q CB -0.647 28.056 28.738 -0.060 0.000 0.901 223 Q HN 0.597 nan 8.270 nan 0.000 0.429 224 K N 0.145 120.457 120.400 -0.146 0.000 2.057 224 K HA -0.080 4.244 4.320 0.008 0.000 0.206 224 K C 2.254 178.796 176.600 -0.096 0.000 1.050 224 K CA 1.550 57.786 56.287 -0.086 0.000 0.935 224 K CB -0.183 32.306 32.500 -0.018 0.000 0.715 224 K HN 0.005 nan 8.250 nan 0.000 0.439 225 S N 0.626 116.258 115.700 -0.114 0.000 2.382 225 S HA -0.122 4.353 4.470 0.008 0.000 0.228 225 S C 1.934 176.422 174.600 -0.186 0.000 1.027 225 S CA 1.002 59.160 58.200 -0.069 0.000 0.991 225 S CB -0.343 62.930 63.200 0.121 0.000 0.823 225 S HN 0.428 nan 8.310 nan 0.000 0.469 226 L N 1.948 122.917 121.223 -0.423 0.000 2.083 226 L HA 0.157 4.501 4.340 0.008 0.000 0.209 226 L C 2.450 179.204 176.870 -0.194 0.000 1.083 226 L CA 2.025 56.625 54.840 -0.399 0.000 0.752 226 L CB -1.236 40.432 42.059 -0.652 0.000 0.899 226 L HN 0.317 nan 8.230 nan 0.000 0.433 227 A N -0.732 121.991 122.820 -0.162 0.000 1.940 227 A HA -0.248 4.077 4.320 0.008 0.000 0.219 227 A C 2.340 179.891 177.584 -0.055 0.000 1.176 227 A CA 1.933 53.917 52.037 -0.088 0.000 0.631 227 A CB -0.553 18.405 19.000 -0.070 0.000 0.814 227 A HN 0.403 nan 8.150 nan 0.000 0.446 228 K N -0.415 119.955 120.400 -0.051 0.000 2.155 228 K HA 0.030 4.355 4.320 0.008 0.000 0.203 228 K C 1.694 178.288 176.600 -0.010 0.000 1.052 228 K CA 1.290 57.566 56.287 -0.020 0.000 0.948 228 K CB -0.486 32.011 32.500 -0.004 0.000 0.728 228 K HN 0.212 nan 8.250 nan 0.000 0.448 229 V N 0.562 120.462 119.914 -0.023 0.000 2.358 229 V HA -0.195 3.930 4.120 0.008 0.000 0.246 229 V C 2.433 178.526 176.094 -0.002 0.000 1.047 229 V CA 2.018 64.316 62.300 -0.004 0.000 1.035 229 V CB -0.461 31.352 31.823 -0.016 0.000 0.658 229 V HN 0.355 nan 8.190 nan 0.000 0.452 230 R N 0.156 120.645 120.500 -0.018 0.000 2.103 230 R HA -0.262 4.083 4.340 0.008 0.000 0.242 230 R C 2.353 178.654 176.300 0.001 0.000 1.142 230 R CA 2.303 58.399 56.100 -0.007 0.000 0.960 230 R CB -0.293 29.997 30.300 -0.016 0.000 0.858 230 R HN 0.693 nan 8.270 nan 0.000 0.439 231 E N 0.151 120.349 120.200 -0.002 0.000 2.072 231 E HA -0.208 4.147 4.350 0.008 0.000 0.191 231 E C 1.622 178.229 176.600 0.011 0.000 0.985 231 E CA 1.417 57.819 56.400 0.003 0.000 0.801 231 E CB 0.069 29.769 29.700 0.000 0.000 0.750 231 E HN 0.485 nan 8.360 nan 0.000 0.452 232 E N 0.246 120.456 120.200 0.017 0.000 2.077 232 E HA -0.159 4.196 4.350 0.008 0.000 0.193 232 E C 2.105 178.723 176.600 0.030 0.000 0.989 232 E CA 1.046 57.462 56.400 0.026 0.000 0.800 232 E CB 0.017 29.740 29.700 0.038 0.000 0.746 232 E HN 0.347 nan 8.360 nan 0.000 0.452 233 L N 0.718 121.959 121.223 0.030 0.000 2.509 233 L HA 0.043 4.388 4.340 0.008 0.000 0.222 233 L C 1.489 178.377 176.870 0.030 0.000 1.123 233 L CA 0.201 55.063 54.840 0.036 0.000 0.856 233 L CB 0.000 42.082 42.059 0.038 0.000 0.985 233 L HN 0.093 nan 8.230 nan 0.000 0.456 234 N N -0.770 117.944 118.700 0.023 0.000 2.205 234 N HA -0.011 4.734 4.740 0.008 0.000 0.201 234 N C 0.107 175.627 175.510 0.016 0.000 1.128 234 N CA 0.074 53.135 53.050 0.019 0.000 0.867 234 N CB 0.542 39.038 38.487 0.015 0.000 0.996 234 N HN 0.171 nan 8.380 nan 0.000 0.503 235 D N 1.826 122.236 120.400 0.017 0.000 2.417 235 D HA 0.024 4.669 4.640 0.008 0.000 0.250 235 D C 1.121 177.430 176.300 0.015 0.000 1.166 235 D CA 0.176 54.184 54.000 0.014 0.000 0.881 235 D CB 0.973 41.781 40.800 0.014 0.000 1.164 235 D HN -0.125 nan 8.370 nan 0.000 0.467 236 K N 3.165 123.572 120.400 0.012 0.000 2.209 236 K HA -0.103 4.222 4.320 0.008 0.000 0.204 236 K C 1.036 177.643 176.600 0.011 0.000 1.048 236 K CA 0.568 56.861 56.287 0.011 0.000 0.940 236 K CB 0.006 32.511 32.500 0.009 0.000 0.729 236 K HN 0.473 nan 8.250 nan 0.000 0.451 237 N N 1.263 119.969 118.700 0.010 0.000 2.520 237 N HA -0.076 4.669 4.740 0.008 0.000 0.185 237 N C 0.886 176.403 175.510 0.012 0.000 1.068 237 N CA 0.679 53.734 53.050 0.009 0.000 0.911 237 N CB 0.019 38.510 38.487 0.006 0.000 0.961 237 N HN 0.230 nan 8.380 nan 0.000 0.446 238 N N 0.049 118.759 118.700 0.016 0.000 2.250 238 N HA 0.143 4.887 4.740 0.008 0.000 0.190 238 N C 0.192 175.717 175.510 0.026 0.000 1.116 238 N CA -0.044 53.019 53.050 0.022 0.000 0.881 238 N CB 0.908 39.411 38.487 0.027 0.000 1.006 238 N HN 0.177 nan 8.380 nan 0.000 0.491 239 L N 1.526 122.762 121.223 0.023 0.000 2.426 239 L HA 0.174 4.518 4.340 0.008 0.000 0.271 239 L C 0.539 177.423 176.870 0.023 0.000 1.169 239 L CA -0.187 54.668 54.840 0.024 0.000 0.836 239 L CB 0.736 42.807 42.059 0.020 0.000 1.112 239 L HN -0.116 nan 8.230 nan 0.000 0.465 240 L N 2.135 123.373 121.223 0.026 0.000 2.397 240 L HA 0.117 4.461 4.340 0.008 0.000 0.271 240 L C 1.106 177.986 176.870 0.017 0.000 1.148 240 L CA 0.134 54.988 54.840 0.023 0.000 0.825 240 L CB 1.383 43.458 42.059 0.026 0.000 1.117 240 L HN 0.738 nan 8.230 nan 0.000 0.456 241 S N 0.000 115.708 115.700 0.014 0.000 2.498 241 S HA 0.000 4.475 4.470 0.008 0.000 0.327 241 S CA 0.000 58.206 58.200 0.011 0.000 1.107 241 S CB 0.000 63.205 63.200 0.009 0.000 0.593 241 S HN 0.000 nan 8.310 nan 0.000 0.517