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 3h8o_1_A DATA FIRST_RESID 53 DATA SEQUENCE GSHSWRHIRA EGLDSSYTVL FGKAEADEIF QELEKEVEYF TGALARVQVF DATA SEQUENCE GKWHSVPRKQ ATYGDAGLTY TFSGLTLSPK PWIPVLERIR DHVSGVTGQT DATA SEQUENCE FNFVLINRYK DGSDHIGEHR DDCRELAPGS PIASVSFGAS RDFVFRHKDS DATA SEQUENCE RGKSPSRRVA VVRLPLAHGS LLMMNHPTNT HWYHSLPVRK KVLAPRVNLT DATA SEQUENCE FRKILL 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 53 G HA2 0.000 nan 3.960 nan 0.000 0.244 53 G HA3 0.000 3.951 3.960 -0.014 0.000 0.244 53 G C 0.000 174.926 174.900 0.044 0.000 0.946 53 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 54 S N -0.992 114.742 115.700 0.056 0.000 2.419 54 S HA -0.029 4.432 4.470 -0.014 0.000 0.235 54 S C 0.855 175.453 174.600 -0.003 0.000 1.019 54 S CA 1.534 59.754 58.200 0.034 0.000 0.982 54 S CB -0.413 62.827 63.200 0.067 0.000 0.789 54 S HN 0.634 nan 8.310 nan 0.000 0.490 55 H N -0.319 118.702 119.070 -0.082 0.000 2.855 55 H HA 0.578 5.126 4.556 -0.014 0.000 0.363 55 H C -1.126 174.029 175.328 -0.288 0.000 1.185 55 H CA -0.520 55.357 56.048 -0.286 0.000 1.174 55 H CB 2.050 31.490 29.762 -0.538 0.000 1.857 55 H HN 0.280 nan 8.280 nan 0.000 0.565 56 S N 1.867 117.344 115.700 -0.371 0.000 2.669 56 S HA 0.293 4.755 4.470 -0.014 0.000 0.315 56 S C -1.494 172.913 174.600 -0.322 0.000 1.106 56 S CA -0.730 57.325 58.200 -0.242 0.000 1.107 56 S CB -0.087 62.992 63.200 -0.200 0.000 0.990 56 S HN 0.370 nan 8.310 nan 0.000 0.471 57 W N 3.439 124.671 121.300 -0.112 0.000 2.496 57 W HA 0.546 5.197 4.660 -0.015 0.000 0.327 57 W C 0.590 176.915 176.519 -0.323 0.000 1.086 57 W CA -1.025 56.181 57.345 -0.231 0.000 1.222 57 W CB 0.867 30.119 29.460 -0.347 0.000 1.304 57 W HN 0.484 nan 8.180 nan 0.000 0.547 58 R N 3.304 123.836 120.500 0.053 0.000 2.198 58 R HA 0.180 4.512 4.340 -0.014 0.000 0.339 58 R C -0.567 175.723 176.300 -0.016 0.000 1.020 58 R CA -0.492 55.618 56.100 0.018 0.000 0.864 58 R CB 0.180 30.564 30.300 0.140 0.000 1.105 58 R HN 0.528 nan 8.270 nan 0.000 0.463 59 H N 5.534 124.685 119.070 0.135 0.000 2.646 59 H HA 0.179 4.727 4.556 -0.015 0.000 0.325 59 H C 0.149 175.493 175.328 0.027 0.000 1.075 59 H CA -0.267 55.819 56.048 0.063 0.000 1.421 59 H CB 1.104 30.877 29.762 0.019 0.000 1.461 59 H HN 0.393 nan 8.280 nan 0.000 0.525 60 I N 4.756 125.393 120.570 0.112 0.000 2.330 60 I HA 0.309 4.470 4.170 -0.014 0.000 0.286 60 I C 0.534 176.595 176.117 -0.093 0.000 1.025 60 I CA -0.188 61.115 61.300 0.005 0.000 1.197 60 I CB 0.256 38.252 38.000 -0.006 0.000 1.358 60 I HN 0.385 nan 8.210 nan 0.000 0.467 61 R N 4.145 124.592 120.500 -0.088 0.000 2.795 61 R HA 0.954 5.286 4.340 -0.014 0.000 0.275 61 R C -0.883 175.347 176.300 -0.116 0.000 0.981 61 R CA -0.873 55.153 56.100 -0.125 0.000 0.917 61 R CB 3.155 33.412 30.300 -0.070 0.000 1.202 61 R HN 0.747 nan 8.270 nan 0.000 0.469 62 A N 0.687 123.441 122.820 -0.110 0.000 2.456 62 A HA 0.184 4.496 4.320 -0.014 0.000 0.294 62 A C -1.492 176.157 177.584 0.109 0.000 1.057 62 A CA -0.806 51.232 52.037 0.002 0.000 0.623 62 A CB 0.895 19.898 19.000 0.004 0.000 1.338 62 A HN 0.727 nan 8.150 nan 0.000 0.464 63 E N 0.218 120.557 120.200 0.232 0.000 2.491 63 E HA 0.334 4.676 4.350 -0.014 0.000 0.250 63 E C 1.217 178.062 176.600 0.408 0.000 1.061 63 E CA 1.357 57.889 56.400 0.220 0.000 0.942 63 E CB -0.229 29.532 29.700 0.102 0.000 0.957 63 E HN 2.166 nan 8.360 nan 0.000 0.480 64 G N 3.990 112.929 108.800 0.232 0.000 2.168 64 G HA2 -0.290 3.662 3.960 -0.014 0.000 0.263 64 G HA3 -0.290 3.662 3.960 -0.014 0.000 0.263 64 G C -0.016 175.093 174.900 0.348 0.000 0.977 64 G CA 0.379 45.659 45.100 0.299 0.000 0.659 64 G HN 0.521 nan 8.290 nan 0.000 0.533 65 L N 0.583 121.848 121.223 0.072 0.000 2.333 65 L HA 0.712 5.043 4.340 -0.014 0.000 0.280 65 L C -1.374 175.325 176.870 -0.285 0.000 1.004 65 L CA -0.793 53.798 54.840 -0.414 0.000 0.820 65 L CB 1.790 43.191 42.059 -1.097 0.000 1.247 65 L HN 0.067 nan 8.230 nan 0.000 0.416 66 D N 3.153 123.400 120.400 -0.255 0.000 2.330 66 D HA 0.409 5.040 4.640 -0.014 0.000 0.249 66 D C -1.425 174.788 176.300 -0.146 0.000 1.306 66 D CA 0.022 53.921 54.000 -0.169 0.000 0.956 66 D CB 1.474 42.211 40.800 -0.106 0.000 1.261 66 D HN 0.418 nan 8.370 nan 0.000 0.544 67 S N 0.738 116.355 115.700 -0.137 0.000 2.667 67 S HA 0.865 5.327 4.470 -0.014 0.000 0.292 67 S C -0.958 173.663 174.600 0.035 0.000 1.126 67 S CA -0.701 57.469 58.200 -0.049 0.000 0.881 67 S CB 1.949 65.136 63.200 -0.022 0.000 1.132 67 S HN 0.242 nan 8.310 nan 0.000 0.492 68 S N 0.774 116.517 115.700 0.070 0.000 2.546 68 S HA 0.567 5.028 4.470 -0.014 0.000 0.272 68 S C -1.943 172.869 174.600 0.353 0.000 1.140 68 S CA -0.592 57.703 58.200 0.159 0.000 0.920 68 S CB 1.311 64.465 63.200 -0.077 0.000 1.083 68 S HN 0.630 nan 8.310 nan 0.000 0.476 69 Y N 1.548 122.006 120.300 0.263 0.000 2.409 69 Y HA 0.740 5.282 4.550 -0.014 0.000 0.343 69 Y C -0.213 175.761 175.900 0.122 0.000 0.973 69 Y CA -0.070 58.136 58.100 0.177 0.000 1.064 69 Y CB 1.961 40.456 38.460 0.059 0.000 1.207 69 Y HN 0.648 nan 8.280 nan 0.000 0.452 70 T N 4.485 118.647 114.554 -0.654 0.000 2.853 70 T HA 0.498 4.839 4.350 -0.014 0.000 0.311 70 T C -2.061 172.181 174.700 -0.763 0.000 1.307 70 T CA -0.577 61.110 62.100 -0.689 0.000 1.019 70 T CB 0.992 69.356 68.868 -0.840 0.000 1.264 70 T HN 0.430 nan 8.240 nan 0.000 0.497 71 V N 5.573 125.177 119.914 -0.517 0.000 2.350 71 V HA 0.376 4.487 4.120 -0.014 0.000 0.276 71 V C 1.097 176.990 176.094 -0.336 0.000 1.028 71 V CA -0.268 61.799 62.300 -0.389 0.000 0.860 71 V CB 1.080 32.761 31.823 -0.237 0.000 0.990 71 V HN 0.826 nan 8.190 nan 0.000 0.453 72 L N 4.093 125.074 121.223 -0.403 0.000 2.202 72 L HA 0.277 4.609 4.340 -0.014 0.000 0.205 72 L C -0.012 176.442 176.870 -0.692 0.000 1.083 72 L CA 1.190 55.673 54.840 -0.595 0.000 0.790 72 L CB 0.032 41.525 42.059 -0.942 0.000 0.942 72 L HN 0.420 nan 8.230 nan 0.000 0.452 73 F N -0.656 119.245 119.950 -0.081 0.000 2.551 73 F HA 0.584 5.102 4.527 -0.015 0.000 0.316 73 F C 0.845 176.596 175.800 -0.081 0.000 1.089 73 F CA -1.162 56.798 58.000 -0.068 0.000 0.915 73 F CB 0.951 39.935 39.000 -0.027 0.000 1.186 73 F HN -0.230 nan 8.300 nan 0.000 0.456 74 G N 0.985 109.863 108.800 0.131 0.000 2.653 74 G HA2 0.174 4.125 3.960 -0.014 0.000 0.265 74 G HA3 0.174 4.125 3.960 -0.014 0.000 0.265 74 G C 0.765 175.709 174.900 0.073 0.000 1.237 74 G CA -0.410 44.731 45.100 0.068 0.000 0.946 74 G HN 0.798 nan 8.290 nan 0.000 0.522 75 K N -0.466 119.982 120.400 0.080 0.000 2.057 75 K HA -0.033 4.278 4.320 -0.014 0.000 0.207 75 K C 2.651 179.328 176.600 0.128 0.000 1.049 75 K CA 1.687 58.056 56.287 0.135 0.000 0.931 75 K CB -0.360 32.218 32.500 0.130 0.000 0.714 75 K HN 0.429 nan 8.250 nan 0.000 0.440 76 A N 1.240 124.108 122.820 0.080 0.000 1.858 76 A HA -0.243 4.069 4.320 -0.014 0.000 0.216 76 A C 2.102 179.713 177.584 0.046 0.000 1.190 76 A CA 1.954 54.028 52.037 0.061 0.000 0.617 76 A CB -0.727 18.295 19.000 0.037 0.000 0.827 76 A HN 0.618 nan 8.150 nan 0.000 0.443 77 E N -0.301 119.916 120.200 0.028 0.000 2.072 77 E HA -0.092 4.250 4.350 -0.014 0.000 0.191 77 E C 2.128 178.683 176.600 -0.074 0.000 0.985 77 E CA 0.985 57.366 56.400 -0.031 0.000 0.801 77 E CB -0.269 29.422 29.700 -0.015 0.000 0.750 77 E HN 0.519 nan 8.360 nan 0.000 0.452 78 A N 1.196 124.005 122.820 -0.019 0.000 1.933 78 A HA -0.218 4.093 4.320 -0.014 0.000 0.218 78 A C 1.769 179.437 177.584 0.140 0.000 1.175 78 A CA 1.860 53.875 52.037 -0.037 0.000 0.628 78 A CB -0.498 18.241 19.000 -0.435 0.000 0.814 78 A HN 0.282 nan 8.150 nan 0.000 0.444 79 D N -0.261 120.290 120.400 0.251 0.000 2.117 79 D HA -0.123 4.508 4.640 -0.014 0.000 0.197 79 D C 1.949 178.349 176.300 0.166 0.000 0.987 79 D CA 1.427 55.593 54.000 0.278 0.000 0.829 79 D CB -0.375 40.537 40.800 0.186 0.000 0.961 79 D HN 0.645 nan 8.370 nan 0.000 0.460 80 E N 0.163 120.392 120.200 0.048 0.000 2.058 80 E HA -0.135 4.207 4.350 -0.014 0.000 0.194 80 E C 2.369 178.909 176.600 -0.101 0.000 0.997 80 E CA 0.588 56.972 56.400 -0.026 0.000 0.801 80 E CB -0.075 29.587 29.700 -0.064 0.000 0.746 80 E HN 0.300 nan 8.360 nan 0.000 0.450 81 I N 0.469 120.914 120.570 -0.207 0.000 2.226 81 I HA -0.263 3.899 4.170 -0.014 0.000 0.245 81 I C 2.325 178.210 176.117 -0.386 0.000 1.100 81 I CA 0.915 61.966 61.300 -0.415 0.000 1.374 81 I CB -0.262 37.276 38.000 -0.770 0.000 1.057 81 I HN 0.091 nan 8.210 nan 0.000 0.413 82 F N 1.811 121.549 119.950 -0.353 0.000 2.095 82 F HA -0.285 4.234 4.527 -0.015 0.000 0.298 82 F C 2.679 178.424 175.800 -0.092 0.000 1.104 82 F CA 1.718 59.628 58.000 -0.151 0.000 1.232 82 F CB -0.299 38.768 39.000 0.112 0.000 0.987 82 F HN 0.042 nan 8.300 nan 0.000 0.475 83 Q N 0.429 120.201 119.800 -0.047 0.000 2.084 83 Q HA -0.262 4.069 4.340 -0.014 0.000 0.202 83 Q C 2.258 178.137 176.000 -0.201 0.000 0.978 83 Q CA 1.993 57.711 55.803 -0.142 0.000 0.844 83 Q CB -0.762 27.972 28.738 -0.008 0.000 0.898 83 Q HN 0.660 nan 8.270 nan 0.000 0.426 84 E N 0.477 120.567 120.200 -0.183 0.000 2.077 84 E HA -0.151 4.191 4.350 -0.014 0.000 0.193 84 E C 2.172 178.641 176.600 -0.218 0.000 0.989 84 E CA 0.639 56.930 56.400 -0.182 0.000 0.800 84 E CB -0.055 29.540 29.700 -0.176 0.000 0.746 84 E HN 0.253 nan 8.360 nan 0.000 0.452 85 L N 0.959 122.015 121.223 -0.277 0.000 2.012 85 L HA -0.214 4.117 4.340 -0.014 0.000 0.210 85 L C 2.592 179.318 176.870 -0.239 0.000 1.073 85 L CA 1.251 55.933 54.840 -0.264 0.000 0.748 85 L CB -0.458 41.442 42.059 -0.266 0.000 0.891 85 L HN 0.176 nan 8.230 nan 0.000 0.431 86 E N 0.158 120.152 120.200 -0.343 0.000 2.153 86 E HA -0.254 4.087 4.350 -0.014 0.000 0.194 86 E C 2.074 178.584 176.600 -0.151 0.000 0.988 86 E CA 1.071 57.309 56.400 -0.270 0.000 0.811 86 E CB -0.105 29.345 29.700 -0.417 0.000 0.746 86 E HN 0.455 nan 8.360 nan 0.000 0.466 87 K N 0.597 120.904 120.400 -0.154 0.000 2.103 87 K HA -0.110 4.201 4.320 -0.014 0.000 0.204 87 K C 1.597 178.142 176.600 -0.091 0.000 1.052 87 K CA 1.011 57.236 56.287 -0.103 0.000 0.945 87 K CB 0.334 32.776 32.500 -0.096 0.000 0.722 87 K HN -0.072 nan 8.250 nan 0.000 0.443 88 E N 0.262 120.391 120.200 -0.118 0.000 2.330 88 E HA 0.051 4.392 4.350 -0.014 0.000 0.200 88 E C 0.284 176.802 176.600 -0.135 0.000 0.922 88 E CA 0.062 56.393 56.400 -0.115 0.000 0.935 88 E CB 0.456 30.082 29.700 -0.124 0.000 0.917 88 E HN 0.011 nan 8.360 nan 0.000 0.491 89 V N 3.170 122.969 119.914 -0.192 0.000 2.585 89 V HA -0.029 4.083 4.120 -0.014 0.000 0.296 89 V C 0.392 176.306 176.094 -0.299 0.000 1.035 89 V CA 0.500 62.620 62.300 -0.301 0.000 1.084 89 V CB 0.432 31.966 31.823 -0.482 0.000 0.953 89 V HN 0.049 nan 8.190 nan 0.000 0.483 90 E N 4.042 124.079 120.200 -0.271 0.000 2.113 90 E HA 0.388 4.729 4.350 -0.014 0.000 0.273 90 E C -1.453 174.894 176.600 -0.423 0.000 0.924 90 E CA -0.441 55.808 56.400 -0.252 0.000 0.764 90 E CB 1.252 30.841 29.700 -0.185 0.000 1.104 90 E HN 0.608 nan 8.360 nan 0.000 0.406 91 Y N 1.554 121.757 120.300 -0.160 0.000 2.310 91 Y HA 0.228 4.769 4.550 -0.014 0.000 0.326 91 Y C 0.354 176.156 175.900 -0.164 0.000 1.151 91 Y CA -0.757 57.241 58.100 -0.169 0.000 1.195 91 Y CB 0.587 39.008 38.460 -0.066 0.000 1.210 91 Y HN 0.440 nan 8.280 nan 0.000 0.483 92 F N 1.236 121.264 119.950 0.130 0.000 2.553 92 F HA 0.232 4.751 4.527 -0.014 0.000 0.356 92 F C 0.919 176.762 175.800 0.072 0.000 1.142 92 F CA -0.137 57.904 58.000 0.070 0.000 1.322 92 F CB 0.368 39.405 39.000 0.061 0.000 1.126 92 F HN 0.460 nan 8.300 nan 0.000 0.599 93 T N -0.814 113.890 114.554 0.251 0.000 2.864 93 T HA 0.754 5.095 4.350 -0.014 0.000 0.289 93 T C 0.343 175.103 174.700 0.100 0.000 1.082 93 T CA -0.376 61.808 62.100 0.141 0.000 1.009 93 T CB 1.366 70.289 68.868 0.091 0.000 1.234 93 T HN 1.241 nan 8.240 nan 0.000 0.526 94 G N 1.204 110.040 108.800 0.060 0.000 2.591 94 G HA2 -0.107 3.844 3.960 -0.014 0.000 0.298 94 G HA3 -0.107 3.844 3.960 -0.014 0.000 0.298 94 G C 1.293 176.199 174.900 0.010 0.000 1.195 94 G CA 1.192 46.309 45.100 0.028 0.000 0.989 94 G HN 1.890 nan 8.290 nan 0.000 0.551 95 A N -0.549 122.261 122.820 -0.017 0.000 2.067 95 A HA 0.354 4.666 4.320 -0.014 0.000 0.219 95 A C 2.330 179.881 177.584 -0.055 0.000 1.158 95 A CA 1.957 53.962 52.037 -0.053 0.000 0.661 95 A CB -0.294 18.659 19.000 -0.077 0.000 0.801 95 A HN 0.925 nan 8.150 nan 0.000 0.452 96 L N -1.312 119.885 121.223 -0.042 0.000 2.629 96 L HA 0.223 4.554 4.340 -0.014 0.000 0.230 96 L C 1.445 178.284 176.870 -0.051 0.000 1.151 96 L CA 0.404 55.170 54.840 -0.125 0.000 0.924 96 L CB 0.154 42.071 42.059 -0.237 0.000 1.137 96 L HN 0.359 nan 8.230 nan 0.000 0.457 97 A N 0.017 122.855 122.820 0.029 0.000 2.610 97 A HA 0.384 4.695 4.320 -0.014 0.000 0.291 97 A C 0.385 178.017 177.584 0.080 0.000 1.116 97 A CA -0.377 51.706 52.037 0.076 0.000 0.963 97 A CB 0.185 19.250 19.000 0.108 0.000 1.220 97 A HN 0.201 nan 8.150 nan 0.000 0.530 98 R N -0.104 120.442 120.500 0.078 0.000 2.599 98 R HA 0.610 4.941 4.340 -0.014 0.000 0.295 98 R C -0.703 175.730 176.300 0.220 0.000 0.963 98 R CA -0.525 55.672 56.100 0.163 0.000 0.883 98 R CB 2.442 32.841 30.300 0.164 0.000 1.171 98 R HN 0.243 nan 8.270 nan 0.000 0.450 99 V N -0.861 119.180 119.914 0.213 0.000 3.046 99 V HA 0.532 4.644 4.120 -0.014 0.000 0.316 99 V C -0.827 175.182 176.094 -0.141 0.000 1.104 99 V CA -1.022 61.301 62.300 0.039 0.000 1.006 99 V CB 1.985 33.786 31.823 -0.037 0.000 1.058 99 V HN 0.777 nan 8.190 nan 0.000 0.440 100 Q N 1.115 120.572 119.800 -0.572 0.000 2.333 100 Q HA 0.747 5.079 4.340 -0.014 0.000 0.268 100 Q C -2.014 173.735 176.000 -0.419 0.000 1.007 100 Q CA -0.502 54.734 55.803 -0.945 0.000 0.810 100 Q CB 2.073 29.785 28.738 -1.710 0.000 1.264 100 Q HN 0.818 nan 8.270 nan 0.000 0.452 101 V N 4.898 124.694 119.914 -0.196 0.000 2.668 101 V HA 0.357 4.469 4.120 -0.014 0.000 0.304 101 V C -0.470 175.696 176.094 0.119 0.000 1.071 101 V CA -0.620 61.668 62.300 -0.021 0.000 0.894 101 V CB 1.417 33.306 31.823 0.109 0.000 1.008 101 V HN 0.980 nan 8.190 nan 0.000 0.425 102 F N 3.678 123.589 119.950 -0.065 0.000 3.090 102 F HA -0.209 4.314 4.527 -0.008 0.000 0.282 102 F C 1.622 177.390 175.800 -0.054 0.000 0.923 102 F CA 1.753 59.729 58.000 -0.040 0.000 0.977 102 F CB -1.017 37.980 39.000 -0.006 0.000 0.954 102 F HN 1.122 nan 8.300 nan 0.000 0.695 103 G N -0.380 108.401 108.800 -0.032 0.000 2.179 103 G HA2 -0.327 3.624 3.960 -0.014 0.000 0.260 103 G HA3 -0.327 3.624 3.960 -0.014 0.000 0.260 103 G C 0.282 175.138 174.900 -0.074 0.000 0.977 103 G CA 0.401 45.466 45.100 -0.058 0.000 0.641 103 G HN 0.490 nan 8.290 nan 0.000 0.533 104 K N -1.012 119.332 120.400 -0.093 0.000 2.318 104 K HA 0.526 4.837 4.320 -0.014 0.000 0.249 104 K C -0.929 175.510 176.600 -0.269 0.000 0.942 104 K CA -0.923 55.301 56.287 -0.106 0.000 0.808 104 K CB 1.530 34.015 32.500 -0.025 0.000 1.189 104 K HN 0.105 nan 8.250 nan 0.000 0.428 105 W N 2.152 123.313 121.300 -0.232 0.000 2.438 105 W HA 0.311 4.964 4.660 -0.011 0.000 0.324 105 W C 0.414 176.668 176.519 -0.442 0.000 1.119 105 W CA -0.139 57.082 57.345 -0.207 0.000 1.221 105 W CB 0.914 30.304 29.460 -0.117 0.000 1.253 105 W HN 0.343 nan 8.180 nan 0.000 0.555 106 H N 0.786 119.987 119.070 0.219 0.000 2.930 106 H HA 0.291 4.837 4.556 -0.015 0.000 0.371 106 H C -0.722 174.682 175.328 0.127 0.000 1.169 106 H CA -0.955 55.177 56.048 0.140 0.000 1.157 106 H CB 1.990 31.808 29.762 0.092 0.000 1.789 106 H HN 0.152 nan 8.280 nan 0.000 0.547 107 S N 1.696 117.523 115.700 0.212 0.000 2.548 107 S HA 0.137 4.598 4.470 -0.014 0.000 0.277 107 S C 0.832 175.506 174.600 0.124 0.000 1.315 107 S CA -0.812 57.473 58.200 0.141 0.000 1.050 107 S CB 0.652 63.910 63.200 0.097 0.000 0.918 107 S HN 0.430 nan 8.310 nan 0.000 0.497 108 V N 1.948 121.919 119.914 0.095 0.000 2.637 108 V HA 0.317 4.428 4.120 -0.014 0.000 0.296 108 V C -2.057 174.035 176.094 -0.003 0.000 1.046 108 V CA -1.583 60.751 62.300 0.057 0.000 1.066 108 V CB -0.115 31.758 31.823 0.082 0.000 0.968 108 V HN 0.691 nan 8.190 nan 0.000 0.483 109 P HA 0.307 nan 4.420 nan 0.000 0.218 109 P C -0.236 176.988 177.300 -0.128 0.000 1.793 109 P CA -0.045 62.971 63.100 -0.140 0.000 0.941 109 P CB -0.409 31.053 31.700 -0.397 0.000 1.919 110 R N -1.200 119.240 120.500 -0.101 0.000 3.135 110 R HA 0.416 4.747 4.340 -0.014 0.000 0.276 110 R C -1.578 174.623 176.300 -0.166 0.000 0.925 110 R CA -1.095 54.894 56.100 -0.184 0.000 0.809 110 R CB 0.392 30.482 30.300 -0.350 0.000 1.511 110 R HN -0.198 nan 8.270 nan 0.000 0.486 111 K N 0.596 120.840 120.400 -0.259 0.000 2.259 111 K HA 0.412 4.723 4.320 -0.014 0.000 0.249 111 K C -1.033 175.556 176.600 -0.019 0.000 0.942 111 K CA -0.841 55.327 56.287 -0.197 0.000 0.816 111 K CB 2.395 34.581 32.500 -0.523 0.000 1.155 111 K HN 0.429 nan 8.250 nan 0.000 0.428 112 Q N 0.539 120.486 119.800 0.245 0.000 2.413 112 Q HA 0.753 5.085 4.340 -0.014 0.000 0.276 112 Q C -1.419 174.826 176.000 0.409 0.000 1.099 112 Q CA -1.119 54.895 55.803 0.352 0.000 0.814 112 Q CB 2.516 31.456 28.738 0.336 0.000 1.379 112 Q HN 0.679 nan 8.270 nan 0.000 0.436 113 A N 0.772 123.717 122.820 0.208 0.000 2.587 113 A HA 0.865 5.177 4.320 -0.014 0.000 0.293 113 A C -1.027 176.546 177.584 -0.018 0.000 1.087 113 A CA -0.656 51.317 52.037 -0.106 0.000 0.692 113 A CB 1.957 20.735 19.000 -0.371 0.000 1.291 113 A HN 0.661 nan 8.150 nan 0.000 0.407 114 T N -1.168 113.317 114.554 -0.115 0.000 2.886 114 T HA 0.761 5.103 4.350 -0.014 0.000 0.292 114 T C -1.117 173.282 174.700 -0.501 0.000 1.012 114 T CA -0.410 61.548 62.100 -0.237 0.000 0.982 114 T CB 0.866 69.712 68.868 -0.036 0.000 1.018 114 T HN 0.522 nan 8.240 nan 0.000 0.451 115 Y N 0.506 120.349 120.300 -0.762 0.000 2.545 115 Y HA 0.794 5.336 4.550 -0.015 0.000 0.348 115 Y C 0.755 175.972 175.900 -1.138 0.000 1.002 115 Y CA -0.373 57.237 58.100 -0.817 0.000 1.039 115 Y CB 2.927 40.914 38.460 -0.788 0.000 1.271 115 Y HN 1.344 nan 8.280 nan 0.000 0.467 116 G N 0.769 108.995 108.800 -0.956 0.000 2.327 116 G HA2 0.149 4.101 3.960 -0.014 0.000 0.291 116 G HA3 0.149 4.101 3.960 -0.014 0.000 0.291 116 G C -2.090 172.691 174.900 -0.200 0.000 1.290 116 G CA -1.169 43.487 45.100 -0.741 0.000 0.857 116 G HN 0.360 nan 8.290 nan 0.000 0.520 117 D N 0.625 121.175 120.400 0.249 0.000 2.400 117 D HA 0.488 5.119 4.640 -0.014 0.000 0.238 117 D C 1.066 177.465 176.300 0.165 0.000 1.157 117 D CA 0.992 55.161 54.000 0.281 0.000 0.889 117 D CB 1.096 42.082 40.800 0.310 0.000 1.199 117 D HN 0.792 nan 8.370 nan 0.000 0.436 118 A N 0.540 123.443 122.820 0.138 0.000 2.511 118 A HA 0.483 4.795 4.320 -0.014 0.000 0.242 118 A C 1.444 179.086 177.584 0.096 0.000 1.069 118 A CA 0.580 52.675 52.037 0.097 0.000 0.763 118 A CB -0.028 19.022 19.000 0.082 0.000 1.001 118 A HN 0.808 nan 8.150 nan 0.000 0.498 119 G N 0.924 109.773 108.800 0.081 0.000 2.308 119 G HA2 -0.194 3.757 3.960 -0.014 0.000 0.221 119 G HA3 -0.194 3.757 3.960 -0.014 0.000 0.221 119 G C 0.250 175.198 174.900 0.080 0.000 1.032 119 G CA 0.064 45.208 45.100 0.073 0.000 0.623 119 G HN 0.888 nan 8.290 nan 0.000 0.506 120 L N 2.157 123.444 121.223 0.108 0.000 2.467 120 L HA 0.576 4.908 4.340 -0.014 0.000 0.270 120 L C 1.114 178.055 176.870 0.117 0.000 1.205 120 L CA 0.558 55.463 54.840 0.109 0.000 0.828 120 L CB 0.829 42.979 42.059 0.151 0.000 1.101 120 L HN 0.520 nan 8.230 nan 0.000 0.479 121 T N -1.638 112.966 114.554 0.083 0.000 2.883 121 T HA 0.548 4.889 4.350 -0.014 0.000 0.296 121 T C -1.325 173.441 174.700 0.111 0.000 1.117 121 T CA -0.770 61.398 62.100 0.113 0.000 1.006 121 T CB 1.859 70.769 68.868 0.071 0.000 1.191 121 T HN 0.423 nan 8.240 nan 0.000 0.508 122 Y N 0.309 120.614 120.300 0.008 0.000 2.332 122 Y HA 0.561 5.103 4.550 -0.014 0.000 0.325 122 Y C -1.143 174.819 175.900 0.103 0.000 1.054 122 Y CA -0.382 57.723 58.100 0.007 0.000 1.119 122 Y CB 1.997 40.507 38.460 0.084 0.000 1.168 122 Y HN 0.978 nan 8.280 nan 0.000 0.439 123 T N 7.768 122.202 114.554 -0.201 0.000 2.841 123 T HA 0.679 5.021 4.350 -0.014 0.000 0.285 123 T C -1.493 173.147 174.700 -0.101 0.000 0.991 123 T CA -0.443 61.582 62.100 -0.124 0.000 0.966 123 T CB 0.656 69.469 68.868 -0.091 0.000 0.962 123 T HN 0.469 nan 8.240 nan 0.000 0.438 124 F N -0.649 119.166 119.950 -0.225 0.000 2.654 124 F HA 0.628 5.146 4.527 -0.016 0.000 0.308 124 F C 0.242 175.973 175.800 -0.114 0.000 1.108 124 F CA -1.250 56.638 58.000 -0.185 0.000 0.957 124 F CB 0.812 39.683 39.000 -0.216 0.000 1.309 124 F HN 0.503 nan 8.300 nan 0.000 0.446 125 S N 1.349 116.999 115.700 -0.083 0.000 3.486 125 S HA 0.077 4.539 4.470 -0.014 0.000 0.371 125 S C 1.244 175.664 174.600 -0.300 0.000 1.001 125 S CA 1.504 59.599 58.200 -0.176 0.000 1.164 125 S CB -1.876 61.272 63.200 -0.087 0.000 0.911 125 S HN 2.560 nan 8.310 nan 0.000 0.472 126 G N -1.277 107.380 108.800 -0.237 0.000 2.162 126 G HA2 -0.266 3.686 3.960 -0.014 0.000 0.260 126 G HA3 -0.266 3.686 3.960 -0.014 0.000 0.260 126 G C -0.206 174.639 174.900 -0.092 0.000 0.976 126 G CA 0.350 45.358 45.100 -0.153 0.000 0.655 126 G HN 1.148 nan 8.290 nan 0.000 0.533 127 L N 1.461 122.526 121.223 -0.265 0.000 2.333 127 L HA 0.817 5.148 4.340 -0.014 0.000 0.280 127 L C -0.097 176.618 176.870 -0.259 0.000 1.004 127 L CA -0.416 54.262 54.840 -0.271 0.000 0.820 127 L CB 2.099 43.896 42.059 -0.436 0.000 1.247 127 L HN 0.033 nan 8.230 nan 0.000 0.416 128 T N 6.046 120.511 114.554 -0.149 0.000 2.758 128 T HA 0.599 4.940 4.350 -0.014 0.000 0.285 128 T C -0.782 173.863 174.700 -0.090 0.000 0.981 128 T CA -0.275 61.774 62.100 -0.085 0.000 0.965 128 T CB 0.857 69.695 68.868 -0.050 0.000 0.927 128 T HN 0.263 nan 8.240 nan 0.000 0.448 129 L N 2.897 124.123 121.223 0.005 0.000 2.329 129 L HA 0.578 4.910 4.340 -0.014 0.000 0.279 129 L C 0.287 177.229 176.870 0.119 0.000 1.014 129 L CA -0.223 54.600 54.840 -0.029 0.000 0.814 129 L CB 1.828 43.948 42.059 0.102 0.000 1.257 129 L HN 0.570 nan 8.230 nan 0.000 0.424 130 S N 4.380 120.138 115.700 0.097 0.000 2.475 130 S HA 0.675 5.137 4.470 -0.014 0.000 0.298 130 S C -2.482 172.215 174.600 0.161 0.000 1.119 130 S CA -0.985 57.298 58.200 0.139 0.000 1.085 130 S CB 1.709 64.957 63.200 0.079 0.000 1.028 130 S HN 0.401 nan 8.310 nan 0.000 0.489 131 P HA 0.308 nan 4.420 nan 0.000 0.285 131 P C -0.965 176.213 177.300 -0.203 0.000 1.259 131 P CA -0.591 62.474 63.100 -0.059 0.000 0.794 131 P CB 0.685 32.377 31.700 -0.013 0.000 0.940 132 K N 3.670 123.786 120.400 -0.472 0.000 2.202 132 K HA 0.330 4.641 4.320 -0.014 0.000 0.264 132 K C -2.139 174.247 176.600 -0.357 0.000 1.010 132 K CA -1.689 54.293 56.287 -0.508 0.000 0.940 132 K CB -0.443 31.502 32.500 -0.925 0.000 0.983 132 K HN 0.351 nan 8.250 nan 0.000 0.475 133 P HA -0.075 nan 4.420 nan 0.000 0.266 133 P C -0.894 176.474 177.300 0.113 0.000 1.195 133 P CA -0.019 63.070 63.100 -0.018 0.000 0.768 133 P CB 0.308 32.033 31.700 0.042 0.000 0.838 134 W N 3.254 124.640 121.300 0.143 0.000 2.231 134 W HA 0.126 4.777 4.660 -0.014 0.000 0.341 134 W C 0.866 177.431 176.519 0.077 0.000 1.298 134 W CA 0.099 57.523 57.345 0.131 0.000 1.266 134 W CB -0.265 29.244 29.460 0.081 0.000 1.172 134 W HN 0.228 nan 8.180 nan 0.000 0.568 135 I N 0.831 121.558 120.570 0.263 0.000 2.797 135 I HA 0.482 4.644 4.170 -0.014 0.000 0.307 135 I C -2.050 174.113 176.117 0.075 0.000 1.033 135 I CA -2.965 58.401 61.300 0.109 0.000 1.071 135 I CB 1.678 39.676 38.000 -0.004 0.000 1.255 135 I HN 0.138 nan 8.210 nan 0.000 0.445 136 P HA -0.194 nan 4.420 nan 0.000 0.215 136 P C 1.819 179.107 177.300 -0.020 0.000 1.157 136 P CA 1.158 64.259 63.100 0.001 0.000 0.874 136 P CB 0.171 31.861 31.700 -0.017 0.000 0.790 137 V N -0.651 119.229 119.914 -0.056 0.000 2.407 137 V HA -0.223 3.888 4.120 -0.014 0.000 0.248 137 V C 2.125 178.200 176.094 -0.032 0.000 1.055 137 V CA 1.745 63.995 62.300 -0.083 0.000 1.049 137 V CB -1.035 30.701 31.823 -0.144 0.000 0.662 137 V HN 0.001 nan 8.190 nan 0.000 0.455 138 L N -0.579 120.644 121.223 -0.000 0.000 2.156 138 L HA -0.113 4.218 4.340 -0.014 0.000 0.208 138 L C 2.548 179.560 176.870 0.236 0.000 1.095 138 L CA 1.719 56.650 54.840 0.152 0.000 0.770 138 L CB -0.605 41.520 42.059 0.109 0.000 0.914 138 L HN 0.368 nan 8.230 nan 0.000 0.439 139 E N 0.075 120.343 120.200 0.113 0.000 2.072 139 E HA -0.188 4.153 4.350 -0.014 0.000 0.191 139 E C 2.367 178.932 176.600 -0.059 0.000 0.985 139 E CA 0.853 57.210 56.400 -0.073 0.000 0.801 139 E CB 0.066 29.705 29.700 -0.100 0.000 0.750 139 E HN 0.351 nan 8.360 nan 0.000 0.452 140 R N 0.271 120.764 120.500 -0.012 0.000 2.081 140 R HA -0.115 4.216 4.340 -0.014 0.000 0.235 140 R C 2.368 178.696 176.300 0.048 0.000 1.131 140 R CA 1.155 57.254 56.100 -0.001 0.000 0.960 140 R CB -0.235 30.052 30.300 -0.022 0.000 0.856 140 R HN 0.196 nan 8.270 nan 0.000 0.436 141 I N 0.097 120.717 120.570 0.083 0.000 2.202 141 I HA -0.285 3.877 4.170 -0.014 0.000 0.242 141 I C 2.766 178.844 176.117 -0.066 0.000 1.091 141 I CA 1.136 62.528 61.300 0.153 0.000 1.368 141 I CB -0.369 37.816 38.000 0.309 0.000 1.058 141 I HN 0.153 nan 8.210 nan 0.000 0.410 142 R N 1.156 121.526 120.500 -0.217 0.000 2.094 142 R HA -0.243 4.088 4.340 -0.014 0.000 0.239 142 R C 1.855 178.005 176.300 -0.249 0.000 1.137 142 R CA 2.421 58.213 56.100 -0.512 0.000 0.943 142 R CB -0.332 29.780 30.300 -0.313 0.000 0.850 142 R HN 0.316 nan 8.270 nan 0.000 0.433 143 D N -0.886 119.439 120.400 -0.125 0.000 2.144 143 D HA -0.160 4.472 4.640 -0.014 0.000 0.199 143 D C 1.802 178.103 176.300 0.002 0.000 0.984 143 D CA 1.337 55.303 54.000 -0.058 0.000 0.834 143 D CB -0.437 40.338 40.800 -0.042 0.000 0.955 143 D HN 0.427 nan 8.370 nan 0.000 0.465 144 H N 0.488 119.530 119.070 -0.046 0.000 2.321 144 H HA -0.054 4.493 4.556 -0.014 0.000 0.300 144 H C 1.994 177.288 175.328 -0.057 0.000 1.087 144 H CA 1.385 57.425 56.048 -0.013 0.000 1.319 144 H CB -0.245 29.565 29.762 0.080 0.000 1.379 144 H HN -0.109 nan 8.280 nan 0.000 0.501 145 V N -0.307 119.540 119.914 -0.112 0.000 2.332 145 V HA -0.275 3.836 4.120 -0.014 0.000 0.248 145 V C 2.523 178.581 176.094 -0.060 0.000 1.055 145 V CA 2.040 64.240 62.300 -0.167 0.000 1.038 145 V CB -0.743 30.907 31.823 -0.288 0.000 0.651 145 V HN 0.440 nan 8.190 nan 0.000 0.450 146 S N 0.529 116.225 115.700 -0.007 0.000 2.368 146 S HA -0.125 4.337 4.470 -0.014 0.000 0.225 146 S C 2.100 176.683 174.600 -0.029 0.000 1.030 146 S CA 1.368 59.595 58.200 0.045 0.000 0.999 146 S CB -0.715 62.502 63.200 0.028 0.000 0.844 146 S HN 0.703 nan 8.310 nan 0.000 0.459 147 G N 1.502 110.259 108.800 -0.073 0.000 2.418 147 G HA2 -0.179 3.772 3.960 -0.014 0.000 0.217 147 G HA3 -0.179 3.772 3.960 -0.014 0.000 0.217 147 G C 1.551 176.389 174.900 -0.105 0.000 1.158 147 G CA 1.289 46.339 45.100 -0.084 0.000 0.771 147 G HN 0.569 nan 8.290 nan 0.000 0.545 148 V N -0.810 118.993 119.914 -0.184 0.000 3.129 148 V HA 0.083 4.195 4.120 -0.014 0.000 0.259 148 V C 2.407 178.478 176.094 -0.039 0.000 1.116 148 V CA 2.188 64.384 62.300 -0.174 0.000 1.127 148 V CB -0.441 31.133 31.823 -0.414 0.000 0.742 148 V HN 0.452 nan 8.190 nan 0.000 0.474 149 T N -4.008 110.540 114.554 -0.009 0.000 2.990 149 T HA 0.432 4.774 4.350 -0.014 0.000 0.249 149 T C 1.783 176.480 174.700 -0.005 0.000 1.039 149 T CA 1.035 63.153 62.100 0.030 0.000 1.036 149 T CB 0.473 69.385 68.868 0.073 0.000 0.994 149 T HN 1.517 nan 8.240 nan 0.000 0.489 150 G N 1.354 110.143 108.800 -0.018 0.000 2.179 150 G HA2 -0.207 3.745 3.960 -0.014 0.000 0.260 150 G HA3 -0.207 3.745 3.960 -0.014 0.000 0.260 150 G C -0.048 174.806 174.900 -0.076 0.000 0.977 150 G CA 0.197 45.273 45.100 -0.040 0.000 0.641 150 G HN 0.680 nan 8.290 nan 0.000 0.533 151 Q N 0.334 120.076 119.800 -0.097 0.000 2.195 151 Q HA 0.705 5.036 4.340 -0.014 0.000 0.250 151 Q C 0.438 176.201 176.000 -0.395 0.000 0.988 151 Q CA 0.322 55.971 55.803 -0.256 0.000 0.911 151 Q CB 1.636 30.180 28.738 -0.323 0.000 1.258 151 Q HN 0.708 nan 8.270 nan 0.000 0.475 152 T N -2.102 112.099 114.554 -0.588 0.000 2.907 152 T HA 0.824 5.166 4.350 -0.014 0.000 0.292 152 T C -0.798 173.461 174.700 -0.735 0.000 1.043 152 T CA -0.558 61.258 62.100 -0.475 0.000 1.003 152 T CB 0.755 69.509 68.868 -0.189 0.000 1.084 152 T HN 0.318 nan 8.240 nan 0.000 0.483 153 F N 1.590 121.594 119.950 0.090 0.000 2.601 153 F HA 0.496 5.014 4.527 -0.015 0.000 0.309 153 F C 0.619 176.589 175.800 0.284 0.000 1.089 153 F CA -1.117 57.009 58.000 0.210 0.000 0.940 153 F CB 2.101 41.271 39.000 0.284 0.000 1.273 153 F HN 0.714 nan 8.300 nan 0.000 0.450 154 N N 1.012 120.044 118.700 0.553 0.000 2.197 154 N HA 0.212 4.943 4.740 -0.014 0.000 0.228 154 N C -0.932 175.024 175.510 0.743 0.000 1.212 154 N CA 0.011 53.413 53.050 0.587 0.000 0.883 154 N CB 0.755 39.472 38.487 0.383 0.000 1.107 154 N HN 0.503 nan 8.380 nan 0.000 0.519 155 F N -0.114 120.153 119.950 0.528 0.000 2.665 155 F HA 0.614 5.132 4.527 -0.015 0.000 0.308 155 F C -1.937 173.966 175.800 0.171 0.000 1.112 155 F CA -0.949 57.188 58.000 0.229 0.000 0.972 155 F CB 1.747 40.832 39.000 0.142 0.000 1.295 155 F HN -0.170 nan 8.300 nan 0.000 0.440 156 V N 6.556 126.037 119.914 -0.721 0.000 2.808 156 V HA 0.685 4.797 4.120 -0.014 0.000 0.308 156 V C -2.085 173.555 176.094 -0.757 0.000 1.099 156 V CA -0.673 61.248 62.300 -0.633 0.000 0.920 156 V CB 1.900 33.276 31.823 -0.744 0.000 1.014 156 V HN 0.824 nan 8.190 nan 0.000 0.425 157 L N 7.681 128.654 121.223 -0.417 0.000 2.282 157 L HA 0.709 5.041 4.340 -0.014 0.000 0.288 157 L C -0.774 176.006 176.870 -0.151 0.000 1.033 157 L CA 0.200 54.893 54.840 -0.246 0.000 0.807 157 L CB 1.325 43.315 42.059 -0.114 0.000 1.209 157 L HN 0.622 nan 8.230 nan 0.000 0.423 158 I N 5.256 125.782 120.570 -0.074 0.000 2.406 158 I HA 0.419 4.580 4.170 -0.014 0.000 0.290 158 I C -0.522 175.671 176.117 0.127 0.000 0.999 158 I CA -0.528 60.776 61.300 0.006 0.000 1.124 158 I CB 1.369 39.340 38.000 -0.049 0.000 1.289 158 I HN 0.578 nan 8.210 nan 0.000 0.441 159 N N 6.192 124.973 118.700 0.134 0.000 2.372 159 N HA 0.384 5.115 4.740 -0.014 0.000 0.285 159 N C -1.060 174.393 175.510 -0.096 0.000 1.008 159 N CA -0.628 52.433 53.050 0.018 0.000 0.880 159 N CB 2.859 41.362 38.487 0.026 0.000 1.239 159 N HN 0.531 nan 8.380 nan 0.000 0.484 160 R N 2.780 123.111 120.500 -0.282 0.000 2.387 160 R HA 0.314 4.645 4.340 -0.014 0.000 0.314 160 R C -1.302 174.724 176.300 -0.457 0.000 0.958 160 R CA -0.473 55.466 56.100 -0.268 0.000 0.846 160 R CB 0.621 30.728 30.300 -0.321 0.000 1.147 160 R HN 0.453 nan 8.270 nan 0.000 0.447 161 Y N 4.563 124.896 120.300 0.054 0.000 2.369 161 Y HA 0.159 4.700 4.550 -0.015 0.000 0.337 161 Y C 1.193 177.125 175.900 0.054 0.000 0.961 161 Y CA -0.659 57.474 58.100 0.054 0.000 1.186 161 Y CB 1.757 40.270 38.460 0.088 0.000 1.139 161 Y HN 0.599 nan 8.280 nan 0.000 0.494 162 K N 0.441 120.908 120.400 0.112 0.000 2.211 162 K HA -0.052 4.260 4.320 -0.014 0.000 0.203 162 K C -0.539 176.124 176.600 0.106 0.000 1.050 162 K CA 1.699 58.036 56.287 0.084 0.000 0.945 162 K CB 0.109 32.630 32.500 0.035 0.000 0.732 162 K HN 0.743 nan 8.250 nan 0.000 0.451 163 D N -2.883 117.591 120.400 0.123 0.000 2.865 163 D HA 0.113 4.744 4.640 -0.014 0.000 0.343 163 D C 0.644 177.014 176.300 0.116 0.000 1.372 163 D CA -0.248 53.813 54.000 0.102 0.000 0.862 163 D CB -0.012 40.832 40.800 0.073 0.000 1.425 163 D HN -0.117 nan 8.370 nan 0.000 0.501 164 G N -0.839 108.011 108.800 0.083 0.000 2.559 164 G HA2 -0.078 3.873 3.960 -0.014 0.000 0.216 164 G HA3 -0.078 3.873 3.960 -0.014 0.000 0.216 164 G C 0.945 175.902 174.900 0.095 0.000 1.126 164 G CA 0.846 45.990 45.100 0.074 0.000 0.778 164 G HN 0.328 nan 8.290 nan 0.000 0.543 165 S N 0.233 116.000 115.700 0.112 0.000 2.470 165 S HA 0.070 4.531 4.470 -0.014 0.000 0.225 165 S C 0.492 175.255 174.600 0.272 0.000 1.006 165 S CA -0.099 58.186 58.200 0.141 0.000 0.934 165 S CB 0.085 63.347 63.200 0.104 0.000 0.778 165 S HN 0.308 nan 8.310 nan 0.000 0.517 166 D N 1.948 122.499 120.400 0.252 0.000 2.341 166 D HA 0.334 4.965 4.640 -0.014 0.000 0.245 166 D C 0.400 176.963 176.300 0.439 0.000 1.106 166 D CA 0.326 54.500 54.000 0.290 0.000 0.905 166 D CB 0.514 41.461 40.800 0.243 0.000 1.202 166 D HN 0.482 nan 8.370 nan 0.000 0.426 167 H N -0.698 118.576 119.070 0.340 0.000 2.902 167 H HA 0.561 5.108 4.556 -0.014 0.000 0.297 167 H C -1.403 174.141 175.328 0.360 0.000 1.406 167 H CA -0.928 55.280 56.048 0.265 0.000 1.134 167 H CB 0.819 30.646 29.762 0.108 0.000 1.833 167 H HN 0.388 nan 8.280 nan 0.000 0.527 168 I N 0.691 121.466 120.570 0.342 0.000 2.656 168 I HA 0.567 4.729 4.170 -0.014 0.000 0.292 168 I C -0.049 176.214 176.117 0.244 0.000 1.144 168 I CA -0.606 60.857 61.300 0.271 0.000 1.038 168 I CB 2.105 40.313 38.000 0.347 0.000 1.244 168 I HN 0.886 nan 8.210 nan 0.000 0.420 169 G N 4.561 113.487 108.800 0.210 0.000 2.562 169 G HA2 0.287 4.239 3.960 -0.014 0.000 0.275 169 G HA3 0.287 4.239 3.960 -0.014 0.000 0.275 169 G C -0.646 174.382 174.900 0.214 0.000 1.196 169 G CA -0.498 44.710 45.100 0.179 0.000 0.908 169 G HN 0.707 nan 8.290 nan 0.000 0.524 170 E N 1.059 121.348 120.200 0.149 0.000 2.415 170 E HA 0.175 4.517 4.350 -0.014 0.000 0.263 170 E C -0.101 176.682 176.600 0.304 0.000 0.995 170 E CA 0.548 57.035 56.400 0.145 0.000 0.915 170 E CB 0.324 30.062 29.700 0.064 0.000 0.951 170 E HN 0.692 nan 8.360 nan 0.000 0.449 171 H N 1.099 120.207 119.070 0.064 0.000 3.003 171 H HA 0.402 4.948 4.556 -0.016 0.000 0.327 171 H C -0.936 174.242 175.328 -0.250 0.000 1.353 171 H CA -1.115 54.957 56.048 0.040 0.000 1.142 171 H CB 0.791 30.525 29.762 -0.047 0.000 1.864 171 H HN 0.361 nan 8.280 nan 0.000 0.529 172 R N 0.334 120.629 120.500 -0.341 0.000 2.540 172 R HA 0.241 4.572 4.340 -0.014 0.000 0.287 172 R C -0.820 175.472 176.300 -0.013 0.000 0.980 172 R CA -0.837 55.077 56.100 -0.311 0.000 0.966 172 R CB 0.975 31.004 30.300 -0.451 0.000 1.106 172 R HN 0.494 nan 8.270 nan 0.000 0.480 173 D N 2.773 123.234 120.400 0.102 0.000 2.522 173 D HA 0.053 4.685 4.640 -0.014 0.000 0.218 173 D C -0.326 176.035 176.300 0.103 0.000 1.149 173 D CA 0.248 54.353 54.000 0.175 0.000 0.981 173 D CB 0.615 41.579 40.800 0.274 0.000 1.041 173 D HN 0.493 nan 8.370 nan 0.000 0.518 174 D N -0.743 119.686 120.400 0.048 0.000 2.760 174 D HA -0.007 4.625 4.640 -0.014 0.000 0.314 174 D C 0.551 176.854 176.300 0.006 0.000 1.464 174 D CA -0.502 53.511 54.000 0.023 0.000 0.797 174 D CB -1.184 39.606 40.800 -0.016 0.000 1.149 174 D HN 0.152 nan 8.370 nan 0.000 0.455 175 C N -0.628 118.672 119.300 -0.000 0.000 2.727 175 C HA 0.352 4.803 4.460 -0.014 0.000 0.401 175 C C 2.044 177.023 174.990 -0.018 0.000 1.294 175 C CA -0.796 58.204 59.018 -0.030 0.000 2.134 175 C CB 0.730 28.419 27.740 -0.086 0.000 2.724 175 C HN 0.261 nan 8.230 nan 0.000 0.677 176 R N 1.324 121.809 120.500 -0.025 0.000 2.127 176 R HA -0.115 4.216 4.340 -0.014 0.000 0.238 176 R C 2.176 178.469 176.300 -0.012 0.000 1.134 176 R CA 1.864 57.954 56.100 -0.016 0.000 0.975 176 R CB -0.171 30.117 30.300 -0.018 0.000 0.865 176 R HN 0.902 nan 8.270 nan 0.000 0.447 177 E N 0.850 121.038 120.200 -0.020 0.000 2.482 177 E HA -0.075 4.266 4.350 -0.014 0.000 0.196 177 E C 0.282 176.884 176.600 0.003 0.000 1.047 177 E CA 0.339 56.731 56.400 -0.014 0.000 0.869 177 E CB -0.088 29.595 29.700 -0.029 0.000 0.836 177 E HN 0.283 nan 8.360 nan 0.000 0.520 178 L N 1.921 123.154 121.223 0.018 0.000 2.331 178 L HA 0.259 4.591 4.340 -0.014 0.000 0.278 178 L C 0.498 177.386 176.870 0.030 0.000 1.106 178 L CA -0.544 54.322 54.840 0.043 0.000 0.824 178 L CB 1.071 43.173 42.059 0.071 0.000 1.142 178 L HN 0.009 nan 8.230 nan 0.000 0.443 179 A N 5.849 128.689 122.820 0.033 0.000 2.546 179 A HA 0.293 4.604 4.320 -0.014 0.000 0.243 179 A C -2.166 175.413 177.584 -0.008 0.000 1.063 179 A CA -0.935 51.108 52.037 0.010 0.000 0.757 179 A CB -0.635 18.371 19.000 0.010 0.000 0.991 179 A HN 0.470 nan 8.150 nan 0.000 0.503 180 P HA 0.240 nan 4.420 nan 0.000 0.261 180 P C 1.011 178.228 177.300 -0.137 0.000 1.203 180 P CA 1.825 64.884 63.100 -0.069 0.000 0.767 180 P CB 0.444 32.105 31.700 -0.065 0.000 0.785 181 G N 2.237 110.910 108.800 -0.212 0.000 2.176 181 G HA2 -0.238 3.714 3.960 -0.014 0.000 0.253 181 G HA3 -0.238 3.714 3.960 -0.014 0.000 0.253 181 G C 0.328 175.146 174.900 -0.136 0.000 0.979 181 G CA 0.205 45.075 45.100 -0.384 0.000 0.641 181 G HN 0.754 nan 8.290 nan 0.000 0.530 182 S N 1.002 116.679 115.700 -0.038 0.000 2.601 182 S HA 0.734 5.195 4.470 -0.014 0.000 0.271 182 S C -1.463 173.187 174.600 0.083 0.000 1.305 182 S CA -0.646 57.559 58.200 0.009 0.000 1.022 182 S CB 2.253 65.466 63.200 0.021 0.000 0.940 182 S HN 0.419 nan 8.310 nan 0.000 0.525 183 P HA 0.544 nan 4.420 nan 0.000 0.280 183 P C -0.978 176.501 177.300 0.298 0.000 1.272 183 P CA -0.758 62.442 63.100 0.167 0.000 0.819 183 P CB 0.638 32.417 31.700 0.133 0.000 1.122 184 I N 0.246 120.982 120.570 0.276 0.000 2.465 184 I HA 0.488 4.650 4.170 -0.014 0.000 0.291 184 I C -0.135 176.111 176.117 0.214 0.000 1.014 184 I CA -1.008 60.468 61.300 0.293 0.000 1.093 184 I CB 1.996 40.133 38.000 0.228 0.000 1.267 184 I HN 0.329 nan 8.210 nan 0.000 0.431 185 A N 4.187 127.093 122.820 0.144 0.000 2.271 185 A HA 0.609 4.920 4.320 -0.014 0.000 0.317 185 A C -0.353 177.295 177.584 0.107 0.000 1.245 185 A CA -0.420 51.653 52.037 0.061 0.000 0.857 185 A CB 1.229 20.148 19.000 -0.136 0.000 1.175 185 A HN 0.588 nan 8.150 nan 0.000 0.512 186 S N 2.555 118.296 115.700 0.069 0.000 2.498 186 S HA 0.552 5.013 4.470 -0.014 0.000 0.324 186 S C -0.714 173.908 174.600 0.038 0.000 1.071 186 S CA -0.396 57.829 58.200 0.041 0.000 1.113 186 S CB 0.118 63.281 63.200 -0.061 0.000 0.976 186 S HN 0.676 nan 8.310 nan 0.000 0.462 187 V N 4.882 124.852 119.914 0.094 0.000 2.417 187 V HA 0.586 4.698 4.120 -0.014 0.000 0.291 187 V C -0.092 175.992 176.094 -0.017 0.000 1.024 187 V CA -0.666 61.664 62.300 0.050 0.000 0.861 187 V CB 1.741 33.698 31.823 0.224 0.000 0.985 187 V HN 0.864 nan 8.190 nan 0.000 0.436 188 S N 4.359 119.935 115.700 -0.208 0.000 2.503 188 S HA 0.856 5.318 4.470 -0.014 0.000 0.301 188 S C -1.018 173.323 174.600 -0.431 0.000 1.087 188 S CA -0.405 57.709 58.200 -0.143 0.000 1.042 188 S CB 1.351 64.538 63.200 -0.022 0.000 1.043 188 S HN 0.458 nan 8.310 nan 0.000 0.489 189 F N 0.797 120.893 119.950 0.244 0.000 2.565 189 F HA 0.784 5.302 4.527 -0.014 0.000 0.313 189 F C 0.883 176.853 175.800 0.283 0.000 1.091 189 F CA 0.097 58.293 58.000 0.328 0.000 0.915 189 F CB 1.956 41.183 39.000 0.379 0.000 1.208 189 F HN 0.928 nan 8.300 nan 0.000 0.453 190 G N 1.011 110.005 108.800 0.324 0.000 2.464 190 G HA2 0.250 4.201 3.960 -0.014 0.000 0.216 190 G HA3 0.250 4.201 3.960 -0.014 0.000 0.216 190 G C -0.751 174.014 174.900 -0.225 0.000 1.186 190 G CA -0.492 44.395 45.100 -0.355 0.000 1.010 190 G HN 1.198 nan 8.290 nan 0.000 0.585 191 A N -0.093 122.644 122.820 -0.138 0.000 2.477 191 A HA 0.655 4.967 4.320 -0.014 0.000 0.246 191 A C 1.053 178.632 177.584 -0.009 0.000 1.078 191 A CA 1.493 53.484 52.037 -0.076 0.000 0.770 191 A CB 0.418 19.399 19.000 -0.032 0.000 1.011 191 A HN 2.273 nan 8.150 nan 0.000 0.494 192 S N 1.636 117.331 115.700 -0.008 0.000 2.549 192 S HA 0.336 4.797 4.470 -0.014 0.000 0.286 192 S C 0.021 174.625 174.600 0.008 0.000 1.314 192 S CA -0.153 58.056 58.200 0.015 0.000 1.062 192 S CB -0.055 63.152 63.200 0.013 0.000 0.865 192 S HN 0.642 nan 8.310 nan 0.000 0.498 193 R N 2.809 123.314 120.500 0.008 0.000 2.744 193 R HA 0.346 4.678 4.340 -0.014 0.000 0.279 193 R C -1.450 174.851 176.300 0.003 0.000 0.977 193 R CA -0.814 55.281 56.100 -0.009 0.000 0.906 193 R CB 1.208 31.480 30.300 -0.047 0.000 1.197 193 R HN 0.642 nan 8.270 nan 0.000 0.463 194 D N 1.983 122.383 120.400 -0.001 0.000 2.351 194 D HA 0.139 4.770 4.640 -0.014 0.000 0.251 194 D C -0.529 175.801 176.300 0.050 0.000 1.137 194 D CA 0.400 54.409 54.000 0.015 0.000 0.879 194 D CB 0.584 41.382 40.800 -0.004 0.000 1.181 194 D HN 0.212 nan 8.370 nan 0.000 0.448 195 F N 2.406 122.293 119.950 -0.106 0.000 2.495 195 F HA 0.428 4.949 4.527 -0.011 0.000 0.327 195 F C -0.950 174.760 175.800 -0.150 0.000 1.103 195 F CA -0.664 57.249 58.000 -0.144 0.000 0.949 195 F CB 1.252 40.139 39.000 -0.189 0.000 1.142 195 F HN 0.022 nan 8.300 nan 0.000 0.457 196 V N 6.425 125.995 119.914 -0.573 0.000 2.531 196 V HA 0.391 4.502 4.120 -0.014 0.000 0.301 196 V C -0.983 174.889 176.094 -0.370 0.000 1.034 196 V CA -0.788 61.330 62.300 -0.304 0.000 0.865 196 V CB 1.533 33.273 31.823 -0.139 0.000 0.995 196 V HN 0.562 nan 8.190 nan 0.000 0.424 197 F N 3.798 123.766 119.950 0.030 0.000 2.420 197 F HA 0.707 5.225 4.527 -0.016 0.000 0.342 197 F C 0.381 176.424 175.800 0.405 0.000 1.113 197 F CA -0.457 57.670 58.000 0.212 0.000 1.059 197 F CB 1.561 40.663 39.000 0.170 0.000 1.128 197 F HN 0.347 nan 8.300 nan 0.000 0.475 198 R N 2.899 123.803 120.500 0.674 0.000 2.575 198 R HA 0.229 4.560 4.340 -0.014 0.000 0.293 198 R C -0.995 175.448 176.300 0.238 0.000 0.983 198 R CA -0.713 55.652 56.100 0.442 0.000 0.887 198 R CB 1.047 31.460 30.300 0.188 0.000 1.184 198 R HN 0.727 nan 8.270 nan 0.000 0.445 199 H N 4.701 123.542 119.070 -0.382 0.000 2.848 199 H HA -0.015 4.532 4.556 -0.016 0.000 0.341 199 H C 0.664 175.801 175.328 -0.318 0.000 1.060 199 H CA 1.009 56.520 56.048 -0.895 0.000 1.444 199 H CB 1.411 30.477 29.762 -1.160 0.000 1.446 199 H HN 0.730 nan 8.280 nan 0.000 0.583 200 K N 3.696 123.822 120.400 -0.458 0.000 2.113 200 K HA -0.183 4.129 4.320 -0.014 0.000 0.208 200 K C 0.404 176.995 176.600 -0.015 0.000 1.047 200 K CA 1.939 58.198 56.287 -0.046 0.000 0.928 200 K CB 0.087 32.615 32.500 0.046 0.000 0.716 200 K HN 0.451 nan 8.250 nan 0.000 0.446 201 D N 0.989 121.463 120.400 0.123 0.000 2.378 201 D HA -0.050 4.581 4.640 -0.014 0.000 0.227 201 D C 1.248 177.570 176.300 0.037 0.000 1.012 201 D CA 1.099 55.169 54.000 0.116 0.000 0.905 201 D CB 0.362 41.251 40.800 0.148 0.000 0.895 201 D HN 0.478 nan 8.370 nan 0.000 0.532 202 S N -0.945 114.766 115.700 0.018 0.000 2.578 202 S HA 0.199 4.660 4.470 -0.014 0.000 0.231 202 S C 0.767 175.336 174.600 -0.052 0.000 0.994 202 S CA -0.628 57.553 58.200 -0.032 0.000 0.956 202 S CB 0.773 63.946 63.200 -0.044 0.000 0.870 202 S HN -0.048 nan 8.310 nan 0.000 0.494 203 R N 1.053 121.505 120.500 -0.080 0.000 2.532 203 R HA 0.638 4.969 4.340 -0.014 0.000 0.272 203 R C 0.841 177.090 176.300 -0.084 0.000 1.032 203 R CA 0.299 56.328 56.100 -0.119 0.000 1.089 203 R CB 0.712 30.869 30.300 -0.237 0.000 1.098 203 R HN 0.448 nan 8.270 nan 0.000 0.526 204 G N 1.134 109.887 108.800 -0.079 0.000 2.760 204 G HA2 -0.319 3.633 3.960 -0.014 0.000 0.246 204 G HA3 -0.319 3.633 3.960 -0.014 0.000 0.246 204 G C 0.450 175.326 174.900 -0.040 0.000 1.359 204 G CA 0.195 45.262 45.100 -0.055 0.000 0.861 204 G HN 0.695 nan 8.290 nan 0.000 0.541 205 K N -0.089 120.292 120.400 -0.031 0.000 2.015 205 K HA -0.080 4.231 4.320 -0.014 0.000 0.216 205 K C 1.500 178.087 176.600 -0.022 0.000 1.052 205 K CA 2.341 58.612 56.287 -0.026 0.000 0.937 205 K CB -0.369 32.119 32.500 -0.020 0.000 0.719 205 K HN 1.365 nan 8.250 nan 0.000 0.446 206 S N 1.736 117.425 115.700 -0.019 0.000 2.539 206 S HA 0.387 4.848 4.470 -0.014 0.000 0.235 206 S C -2.357 172.232 174.600 -0.018 0.000 1.326 206 S CA -1.483 56.707 58.200 -0.018 0.000 1.183 206 S CB 1.419 64.610 63.200 -0.014 0.000 1.073 206 S HN 0.166 nan 8.310 nan 0.000 0.480 207 P HA 0.337 nan 4.420 nan 0.000 0.274 207 P C 0.985 178.272 177.300 -0.021 0.000 1.256 207 P CA -0.492 62.594 63.100 -0.024 0.000 0.795 207 P CB 1.275 32.957 31.700 -0.031 0.000 1.038 208 S N 0.186 115.875 115.700 -0.018 0.000 2.368 208 S HA -0.057 4.404 4.470 -0.014 0.000 0.224 208 S C 0.840 175.421 174.600 -0.031 0.000 1.029 208 S CA 0.874 59.063 58.200 -0.019 0.000 0.988 208 S CB -0.096 63.098 63.200 -0.010 0.000 0.838 208 S HN 0.501 nan 8.310 nan 0.000 0.462 209 R N -1.169 119.304 120.500 -0.045 0.000 2.885 209 R HA 0.570 4.902 4.340 -0.014 0.000 0.260 209 R C -0.911 175.348 176.300 -0.068 0.000 1.107 209 R CA -0.794 55.267 56.100 -0.066 0.000 0.978 209 R CB 1.013 31.251 30.300 -0.104 0.000 1.227 209 R HN -0.063 nan 8.270 nan 0.000 0.473 210 R N 1.076 121.533 120.500 -0.072 0.000 2.585 210 R HA 0.279 4.611 4.340 -0.014 0.000 0.278 210 R C -1.041 175.221 176.300 -0.064 0.000 1.663 210 R CA -0.313 55.751 56.100 -0.059 0.000 1.592 210 R CB 1.312 31.592 30.300 -0.034 0.000 1.200 210 R HN 0.262 nan 8.270 nan 0.000 0.611 211 V N 2.045 121.892 119.914 -0.111 0.000 2.572 211 V HA 0.191 4.303 4.120 -0.014 0.000 0.291 211 V C 1.044 177.152 176.094 0.024 0.000 1.039 211 V CA -0.558 61.687 62.300 -0.091 0.000 1.055 211 V CB 1.137 32.796 31.823 -0.273 0.000 0.969 211 V HN 0.639 nan 8.190 nan 0.000 0.482 212 A N 5.016 127.886 122.820 0.082 0.000 2.498 212 A HA 0.419 4.730 4.320 -0.014 0.000 0.239 212 A C 0.219 177.934 177.584 0.219 0.000 1.068 212 A CA -0.158 51.950 52.037 0.117 0.000 0.766 212 A CB 0.136 19.196 19.000 0.100 0.000 1.003 212 A HN 0.706 nan 8.150 nan 0.000 0.497 213 V N 2.068 122.096 119.914 0.191 0.000 2.963 213 V HA 0.210 4.321 4.120 -0.014 0.000 0.306 213 V C 0.320 176.562 176.094 0.246 0.000 1.077 213 V CA 0.018 62.470 62.300 0.255 0.000 1.124 213 V CB 1.369 33.288 31.823 0.160 0.000 0.987 213 V HN 0.596 nan 8.190 nan 0.000 0.487 214 V N 5.376 125.467 119.914 0.296 0.000 2.444 214 V HA 0.536 4.647 4.120 -0.014 0.000 0.294 214 V C -0.135 176.089 176.094 0.216 0.000 1.022 214 V CA -0.730 61.703 62.300 0.222 0.000 0.850 214 V CB 1.609 33.534 31.823 0.170 0.000 0.992 214 V HN 0.918 nan 8.190 nan 0.000 0.426 215 R N 4.718 125.298 120.500 0.134 0.000 2.670 215 R HA 0.879 5.210 4.340 -0.014 0.000 0.289 215 R C -1.494 174.845 176.300 0.065 0.000 0.965 215 R CA -0.904 55.251 56.100 0.092 0.000 0.899 215 R CB 2.410 32.740 30.300 0.051 0.000 1.173 215 R HN 0.493 nan 8.270 nan 0.000 0.456 216 L N 2.868 124.124 121.223 0.055 0.000 2.493 216 L HA 0.532 4.864 4.340 -0.014 0.000 0.265 216 L C -2.813 174.025 176.870 -0.054 0.000 0.954 216 L CA -1.900 52.919 54.840 -0.035 0.000 0.844 216 L CB 2.415 44.435 42.059 -0.064 0.000 1.302 216 L HN 0.495 nan 8.230 nan 0.000 0.405 217 P HA 0.299 nan 4.420 nan 0.000 0.286 217 P C -1.186 176.034 177.300 -0.134 0.000 1.269 217 P CA -0.105 62.948 63.100 -0.079 0.000 0.787 217 P CB 0.908 32.574 31.700 -0.057 0.000 0.920 218 L N 2.614 123.811 121.223 -0.044 0.000 2.262 218 L HA 0.544 4.875 4.340 -0.014 0.000 0.288 218 L C 0.918 177.839 176.870 0.086 0.000 1.035 218 L CA -0.769 54.090 54.840 0.031 0.000 0.820 218 L CB 0.987 43.049 42.059 0.004 0.000 1.204 218 L HN 0.368 nan 8.230 nan 0.000 0.424 219 A N 1.886 124.804 122.820 0.163 0.000 2.287 219 A HA 0.262 4.574 4.320 -0.014 0.000 0.273 219 A C -0.237 177.408 177.584 0.101 0.000 1.091 219 A CA -0.440 51.673 52.037 0.126 0.000 0.817 219 A CB 0.142 19.227 19.000 0.142 0.000 1.069 219 A HN 0.747 nan 8.150 nan 0.000 0.492 220 H N -0.199 118.866 119.070 -0.008 0.000 3.192 220 H HA 0.281 4.828 4.556 -0.014 0.000 0.295 220 H C 1.377 176.680 175.328 -0.043 0.000 0.943 220 H CA 1.478 57.511 56.048 -0.025 0.000 1.416 220 H CB -0.127 29.633 29.762 -0.003 0.000 1.434 220 H HN 1.532 nan 8.280 nan 0.000 0.565 221 G N 3.537 112.108 108.800 -0.382 0.000 2.136 221 G HA2 -0.257 3.694 3.960 -0.014 0.000 0.242 221 G HA3 -0.257 3.694 3.960 -0.014 0.000 0.242 221 G C 0.230 174.983 174.900 -0.245 0.000 0.989 221 G CA 0.437 45.352 45.100 -0.308 0.000 0.682 221 G HN 1.043 nan 8.290 nan 0.000 0.522 222 S N -1.011 114.521 115.700 -0.280 0.000 2.690 222 S HA 0.861 5.322 4.470 -0.014 0.000 0.291 222 S C -0.443 173.992 174.600 -0.275 0.000 1.138 222 S CA -0.642 57.374 58.200 -0.307 0.000 1.013 222 S CB 2.661 65.724 63.200 -0.228 0.000 1.053 222 S HN 1.491 nan 8.310 nan 0.000 0.539 223 L N 1.482 122.503 121.223 -0.337 0.000 2.381 223 L HA 0.750 5.082 4.340 -0.014 0.000 0.274 223 L C -1.546 175.281 176.870 -0.072 0.000 0.988 223 L CA -0.871 53.871 54.840 -0.162 0.000 0.824 223 L CB 1.651 43.631 42.059 -0.132 0.000 1.263 223 L HN 0.815 nan 8.230 nan 0.000 0.410 224 L N 5.941 127.182 121.223 0.030 0.000 2.316 224 L HA 0.590 4.922 4.340 -0.014 0.000 0.280 224 L C -0.948 175.970 176.870 0.081 0.000 1.006 224 L CA -0.278 54.621 54.840 0.098 0.000 0.836 224 L CB 1.294 43.346 42.059 -0.011 0.000 1.221 224 L HN 0.595 nan 8.230 nan 0.000 0.418 225 M N 6.074 125.741 119.600 0.113 0.000 2.146 225 M HA 0.357 4.828 4.480 -0.014 0.000 0.357 225 M C -0.680 175.653 176.300 0.056 0.000 1.261 225 M CA 0.145 55.483 55.300 0.063 0.000 1.106 225 M CB 1.105 33.681 32.600 -0.039 0.000 1.612 225 M HN 0.593 nan 8.290 nan 0.000 0.470 226 M N 4.204 123.853 119.600 0.083 0.000 2.044 226 M HA 0.324 4.796 4.480 -0.014 0.000 0.333 226 M C -0.427 175.921 176.300 0.080 0.000 1.004 226 M CA -0.428 54.926 55.300 0.089 0.000 0.954 226 M CB 0.858 33.544 32.600 0.143 0.000 1.468 226 M HN 0.453 nan 8.290 nan 0.000 0.414 227 N N 0.696 119.416 118.700 0.033 0.000 2.492 227 N HA 0.229 4.960 4.740 -0.014 0.000 0.289 227 N C -0.651 174.900 175.510 0.068 0.000 1.133 227 N CA -0.602 52.475 53.050 0.045 0.000 0.961 227 N CB 0.766 39.249 38.487 -0.007 0.000 1.186 227 N HN 0.555 nan 8.380 nan 0.000 0.493 228 H N 1.745 120.818 119.070 0.005 0.000 3.001 228 H HA 0.055 4.603 4.556 -0.014 0.000 0.334 228 H C -1.567 173.767 175.328 0.011 0.000 1.034 228 H CA -0.436 55.616 56.048 0.007 0.000 1.420 228 H CB 0.662 30.425 29.762 0.002 0.000 1.405 228 H HN 0.369 nan 8.280 nan 0.000 0.593 229 P HA 0.098 nan 4.420 nan 0.000 0.248 229 P C 0.602 177.787 177.300 -0.192 0.000 1.708 229 P CA -0.118 62.570 63.100 -0.686 0.000 1.062 229 P CB 0.298 31.594 31.700 -0.672 0.000 1.562 230 T N 0.703 115.222 114.554 -0.058 0.000 2.649 230 T HA -0.205 4.136 4.350 -0.014 0.000 0.268 230 T C 1.473 176.241 174.700 0.114 0.000 1.036 230 T CA 2.118 64.227 62.100 0.015 0.000 1.157 230 T CB -0.623 68.214 68.868 -0.052 0.000 0.861 230 T HN 0.332 nan 8.240 nan 0.000 0.445 231 N N -0.010 118.732 118.700 0.071 0.000 2.398 231 N HA 0.025 4.756 4.740 -0.014 0.000 0.188 231 N C 1.787 177.270 175.510 -0.044 0.000 1.122 231 N CA 0.742 53.837 53.050 0.075 0.000 0.866 231 N CB 0.180 38.734 38.487 0.113 0.000 0.970 231 N HN 0.527 nan 8.380 nan 0.000 0.462 232 T N -2.889 111.564 114.554 -0.168 0.000 3.035 232 T HA 0.031 4.372 4.350 -0.014 0.000 0.259 232 T C 1.171 175.674 174.700 -0.328 0.000 1.078 232 T CA 0.828 62.742 62.100 -0.311 0.000 1.132 232 T CB -0.006 68.597 68.868 -0.442 0.000 0.900 232 T HN 0.225 nan 8.240 nan 0.000 0.480 233 H N -1.338 117.721 119.070 -0.018 0.000 2.729 233 H HA 0.324 4.871 4.556 -0.015 0.000 0.263 233 H C -0.583 174.546 175.328 -0.331 0.000 0.961 233 H CA -0.430 55.529 56.048 -0.150 0.000 1.217 233 H CB 0.334 30.084 29.762 -0.020 0.000 1.447 233 H HN 0.387 nan 8.280 nan 0.000 0.496 234 W N 0.568 121.851 121.300 -0.029 0.000 2.785 234 W HA 0.397 5.050 4.660 -0.011 0.000 0.333 234 W C -0.773 175.810 176.519 0.107 0.000 1.062 234 W CA -0.893 56.500 57.345 0.080 0.000 1.233 234 W CB 0.640 30.168 29.460 0.113 0.000 1.413 234 W HN -0.143 nan 8.180 nan 0.000 0.489 235 Y N 3.119 123.576 120.300 0.263 0.000 2.316 235 Y HA 0.325 4.871 4.550 -0.008 0.000 0.324 235 Y C 1.109 177.123 175.900 0.189 0.000 1.267 235 Y CA -0.166 58.005 58.100 0.118 0.000 1.311 235 Y CB 0.967 39.435 38.460 0.013 0.000 1.267 235 Y HN 0.356 nan 8.280 nan 0.000 0.516 236 H N -1.167 117.921 119.070 0.030 0.000 2.946 236 H HA 0.811 5.359 4.556 -0.013 0.000 0.365 236 H C -1.385 173.736 175.328 -0.345 0.000 1.197 236 H CA -1.020 54.847 56.048 -0.302 0.000 1.131 236 H CB 1.850 31.273 29.762 -0.564 0.000 1.849 236 H HN 0.608 nan 8.280 nan 0.000 0.555 237 S N 1.027 116.498 115.700 -0.382 0.000 2.615 237 S HA 0.483 4.945 4.470 -0.014 0.000 0.269 237 S C -1.678 172.770 174.600 -0.254 0.000 1.161 237 S CA -1.045 57.041 58.200 -0.189 0.000 0.817 237 S CB 2.183 65.340 63.200 -0.072 0.000 1.131 237 S HN 0.534 nan 8.310 nan 0.000 0.467 238 L N 2.255 123.439 121.223 -0.064 0.000 2.401 238 L HA 0.581 4.913 4.340 -0.014 0.000 0.263 238 L C -2.577 174.279 176.870 -0.024 0.000 1.004 238 L CA -1.619 53.174 54.840 -0.077 0.000 0.881 238 L CB 1.679 43.646 42.059 -0.154 0.000 1.219 238 L HN 0.580 nan 8.230 nan 0.000 0.441 239 P HA 0.113 nan 4.420 nan 0.000 0.274 239 P C -0.263 177.019 177.300 -0.030 0.000 1.237 239 P CA -0.238 62.842 63.100 -0.033 0.000 0.793 239 P CB 1.148 32.817 31.700 -0.051 0.000 0.977 240 V N 3.659 123.528 119.914 -0.076 0.000 2.694 240 V HA -0.020 4.091 4.120 -0.014 0.000 0.306 240 V C 1.152 177.226 176.094 -0.032 0.000 1.054 240 V CA 0.755 63.021 62.300 -0.057 0.000 1.161 240 V CB -0.775 30.966 31.823 -0.137 0.000 0.916 240 V HN 0.487 nan 8.190 nan 0.000 0.490 241 R N 4.325 124.822 120.500 -0.005 0.000 2.545 241 R HA 0.286 4.617 4.340 -0.014 0.000 0.289 241 R C 0.529 176.832 176.300 0.006 0.000 1.327 241 R CA -0.669 55.428 56.100 -0.005 0.000 1.040 241 R CB 1.394 31.691 30.300 -0.005 0.000 1.176 241 R HN 0.569 nan 8.270 nan 0.000 0.518 242 K N 1.268 121.669 120.400 0.002 0.000 2.280 242 K HA -0.079 4.232 4.320 -0.014 0.000 0.202 242 K C 0.901 177.507 176.600 0.011 0.000 1.047 242 K CA 1.105 57.398 56.287 0.009 0.000 0.942 242 K CB 0.393 32.895 32.500 0.003 0.000 0.739 242 K HN 0.337 nan 8.250 nan 0.000 0.457 243 K N 0.674 121.078 120.400 0.006 0.000 2.432 243 K HA 0.044 4.356 4.320 -0.014 0.000 0.196 243 K C 0.371 176.976 176.600 0.008 0.000 1.038 243 K CA 0.076 56.367 56.287 0.006 0.000 0.986 243 K CB 0.316 32.817 32.500 0.002 0.000 0.782 243 K HN -0.153 nan 8.250 nan 0.000 0.485 244 V N 2.634 122.555 119.914 0.012 0.000 2.439 244 V HA 0.019 4.131 4.120 -0.014 0.000 0.271 244 V C 1.090 177.198 176.094 0.023 0.000 1.040 244 V CA 0.268 62.577 62.300 0.014 0.000 1.002 244 V CB 0.854 32.688 31.823 0.018 0.000 1.000 244 V HN 0.238 nan 8.190 nan 0.000 0.477 245 L N 3.892 125.126 121.223 0.018 0.000 2.590 245 L HA 0.427 4.759 4.340 -0.014 0.000 0.227 245 L C 1.077 177.965 176.870 0.030 0.000 1.099 245 L CA 0.377 55.231 54.840 0.023 0.000 0.872 245 L CB 0.175 42.243 42.059 0.015 0.000 1.088 245 L HN 0.718 nan 8.230 nan 0.000 0.479 246 A N 0.274 123.109 122.820 0.024 0.000 2.322 246 A HA 0.760 5.072 4.320 -0.014 0.000 0.327 246 A C -2.507 175.113 177.584 0.061 0.000 1.134 246 A CA -1.475 50.580 52.037 0.030 0.000 0.831 246 A CB 0.624 19.615 19.000 -0.015 0.000 1.288 246 A HN -0.189 nan 8.150 nan 0.000 0.472 247 P HA 0.407 nan 4.420 nan 0.000 0.276 247 P C -0.884 176.539 177.300 0.205 0.000 1.244 247 P CA -0.318 62.893 63.100 0.184 0.000 0.801 247 P CB 0.760 32.617 31.700 0.261 0.000 1.006 248 R N 0.908 121.578 120.500 0.284 0.000 2.628 248 R HA 0.553 4.885 4.340 -0.014 0.000 0.288 248 R C -1.813 174.744 176.300 0.428 0.000 0.980 248 R CA -0.793 55.506 56.100 0.332 0.000 0.891 248 R CB 1.594 32.053 30.300 0.264 0.000 1.188 248 R HN 0.215 nan 8.270 nan 0.000 0.450 249 V N 3.819 124.017 119.914 0.474 0.000 2.448 249 V HA 0.349 4.460 4.120 -0.014 0.000 0.295 249 V C -0.619 175.716 176.094 0.403 0.000 1.025 249 V CA -0.873 61.678 62.300 0.418 0.000 0.859 249 V CB 1.551 33.615 31.823 0.401 0.000 0.988 249 V HN 0.785 nan 8.190 nan 0.000 0.431 250 N N 4.100 123.007 118.700 0.344 0.000 2.342 250 N HA 0.698 5.430 4.740 -0.014 0.000 0.293 250 N C -1.432 174.186 175.510 0.179 0.000 1.026 250 N CA -0.430 52.784 53.050 0.275 0.000 0.857 250 N CB 1.465 40.140 38.487 0.314 0.000 1.256 250 N HN 0.516 nan 8.380 nan 0.000 0.484 251 L N 2.087 123.384 121.223 0.122 0.000 2.313 251 L HA 0.499 4.830 4.340 -0.014 0.000 0.283 251 L C -0.076 176.727 176.870 -0.111 0.000 1.013 251 L CA -0.694 54.112 54.840 -0.056 0.000 0.816 251 L CB 1.811 43.817 42.059 -0.089 0.000 1.236 251 L HN 0.633 nan 8.230 nan 0.000 0.419 252 T N -0.499 113.942 114.554 -0.188 0.000 2.842 252 T HA 0.632 4.974 4.350 -0.014 0.000 0.308 252 T C -0.390 174.213 174.700 -0.162 0.000 1.041 252 T CA -0.439 61.609 62.100 -0.088 0.000 0.964 252 T CB -0.019 68.886 68.868 0.062 0.000 0.972 252 T HN 0.077 nan 8.240 nan 0.000 0.460 253 F N 2.550 122.464 119.950 -0.060 0.000 2.384 253 F HA 0.693 5.211 4.527 -0.014 0.000 0.338 253 F C 1.197 177.067 175.800 0.116 0.000 1.103 253 F CA -0.755 57.189 58.000 -0.095 0.000 1.157 253 F CB 1.243 39.894 39.000 -0.581 0.000 1.167 253 F HN 0.443 nan 8.300 nan 0.000 0.529 254 R N 1.169 122.026 120.500 0.594 0.000 2.799 254 R HA 0.472 4.804 4.340 -0.014 0.000 0.270 254 R C -1.421 175.221 176.300 0.570 0.000 1.010 254 R CA -1.296 55.155 56.100 0.585 0.000 0.916 254 R CB 2.038 32.587 30.300 0.415 0.000 1.228 254 R HN 0.449 nan 8.270 nan 0.000 0.469 255 K N 1.968 122.583 120.400 0.359 0.000 2.389 255 K HA 0.415 4.726 4.320 -0.014 0.000 0.261 255 K C -0.662 176.025 176.600 0.144 0.000 1.014 255 K CA -0.530 55.888 56.287 0.219 0.000 0.920 255 K CB 1.035 33.594 32.500 0.099 0.000 1.149 255 K HN 0.270 nan 8.250 nan 0.000 0.444 256 I N 4.055 124.703 120.570 0.130 0.000 2.460 256 I HA 0.329 4.490 4.170 -0.014 0.000 0.298 256 I C 0.285 176.432 176.117 0.051 0.000 0.989 256 I CA -0.945 60.382 61.300 0.045 0.000 1.173 256 I CB 1.306 39.266 38.000 -0.066 0.000 1.338 256 I HN 0.439 nan 8.210 nan 0.000 0.456 257 L N 4.995 126.235 121.223 0.028 0.000 2.350 257 L HA 0.277 4.608 4.340 -0.014 0.000 0.275 257 L C 0.286 177.174 176.870 0.029 0.000 1.099 257 L CA -0.628 54.229 54.840 0.028 0.000 0.808 257 L CB 1.232 43.301 42.059 0.017 0.000 1.149 257 L HN 0.383 nan 8.230 nan 0.000 0.442 258 L N 0.000 121.245 121.223 0.036 0.000 2.949 258 L HA 0.000 4.331 4.340 -0.014 0.000 0.249 258 L CA 0.000 54.864 54.840 0.040 0.000 0.813 258 L CB 0.000 42.086 42.059 0.044 0.000 0.961 258 L HN 0.000 nan 8.230 nan 0.000 0.502