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 1vb4_1_A DATA FIRST_RESID 73 DATA SEQUENCE GITVLTHSEL SAEIGVTDSI VVSSELVMPY TVGTWLRGVA ANWSKYSWLS DATA SEQUENCE VRYTYIPSCP SSTAGSIHMG FQYDMADTVP VSVNQLSNLR GYVSGQVWSG DATA SEQUENCE SAGLCFINGT RCSDTSTAIS TTLDVSKLGK KWYPYKTSAD YATAVGVDVN DATA SEQUENCE IATPLVPARL VIALLDGSSS TAVAAGRIYC TYTIQMIEPT ASALNN 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 73 G HA2 0.000 nan 3.960 nan 0.000 0.244 73 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 73 G C 0.000 174.928 174.900 0.047 0.000 0.946 73 G CA 0.000 45.118 45.100 0.030 0.000 0.502 74 I N 2.610 123.208 120.570 0.047 0.000 2.441 74 I HA 0.328 4.498 4.170 0.000 0.000 0.287 74 I C -0.111 176.035 176.117 0.049 0.000 1.049 74 I CA 0.197 61.535 61.300 0.063 0.000 1.381 74 I CB 1.533 39.610 38.000 0.129 0.000 1.409 74 I HN -0.136 nan 8.210 nan 0.000 0.523 75 T N 6.125 120.665 114.554 -0.024 0.000 2.821 75 T HA 0.375 4.725 4.350 0.000 0.000 0.307 75 T C -0.114 174.524 174.700 -0.103 0.000 1.034 75 T CA -0.441 61.616 62.100 -0.071 0.000 0.953 75 T CB 0.962 69.718 68.868 -0.187 0.000 0.968 75 T HN 0.174 nan 8.240 nan 0.000 0.462 76 V N 5.403 125.310 119.914 -0.011 0.000 2.481 76 V HA 0.601 4.721 4.120 0.000 0.000 0.286 76 V C -0.055 176.062 176.094 0.039 0.000 1.042 76 V CA -0.794 61.520 62.300 0.023 0.000 0.928 76 V CB 1.495 33.351 31.823 0.056 0.000 0.986 76 V HN 0.744 nan 8.190 nan 0.000 0.462 77 L N 4.164 125.436 121.223 0.082 0.000 2.464 77 L HA 0.721 5.061 4.340 0.000 0.000 0.266 77 L C -0.669 176.340 176.870 0.232 0.000 0.965 77 L CA 0.034 54.965 54.840 0.151 0.000 0.833 77 L CB 2.515 44.676 42.059 0.170 0.000 1.296 77 L HN 0.664 nan 8.230 nan 0.000 0.405 78 T N 2.298 116.959 114.554 0.179 0.000 2.807 78 T HA 0.636 4.986 4.350 0.000 0.000 0.279 78 T C -1.475 173.280 174.700 0.092 0.000 0.993 78 T CA -0.387 61.788 62.100 0.125 0.000 0.970 78 T CB 1.002 69.903 68.868 0.056 0.000 0.950 78 T HN 0.702 nan 8.240 nan 0.000 0.441 79 H N 0.341 119.233 119.070 -0.296 0.000 3.060 79 H HA 0.540 5.096 4.556 0.000 0.000 0.330 79 H C -1.349 173.507 175.328 -0.787 0.000 1.305 79 H CA -0.402 55.371 56.048 -0.457 0.000 1.209 79 H CB 1.327 30.906 29.762 -0.304 0.000 1.913 79 H HN 0.555 nan 8.280 nan 0.000 0.534 80 S N 1.781 116.844 115.700 -1.062 0.000 2.621 80 S HA 0.607 5.077 4.470 0.000 0.000 0.302 80 S C -1.049 173.057 174.600 -0.824 0.000 1.093 80 S CA -0.755 56.981 58.200 -0.773 0.000 1.017 80 S CB 1.739 64.666 63.200 -0.456 0.000 1.077 80 S HN 0.601 nan 8.310 nan 0.000 0.517 81 E N 0.953 120.987 120.200 -0.278 0.000 2.388 81 E HA 0.276 4.626 4.350 0.000 0.000 0.281 81 E C -1.798 174.892 176.600 0.150 0.000 1.046 81 E CA -0.796 55.576 56.400 -0.046 0.000 0.825 81 E CB 0.885 30.646 29.700 0.101 0.000 1.243 81 E HN 0.420 nan 8.360 nan 0.000 0.438 82 L N 2.765 124.065 121.223 0.128 0.000 2.455 82 L HA 0.243 4.583 4.340 0.000 0.000 0.272 82 L C 0.364 177.201 176.870 -0.055 0.000 1.174 82 L CA 1.024 55.798 54.840 -0.111 0.000 0.869 82 L CB 1.263 43.239 42.059 -0.139 0.000 1.130 82 L HN 0.589 nan 8.230 nan 0.000 0.474 83 S N 3.050 118.687 115.700 -0.105 0.000 2.564 83 S HA 0.691 5.161 4.470 0.000 0.000 0.231 83 S C 0.074 174.665 174.600 -0.015 0.000 1.067 83 S CA 0.281 58.492 58.200 0.019 0.000 0.908 83 S CB 0.146 63.433 63.200 0.146 0.000 0.809 83 S HN 1.068 nan 8.310 nan 0.000 0.491 84 A N 0.873 123.642 122.820 -0.084 0.000 2.583 84 A HA 0.569 4.889 4.320 0.000 0.000 0.298 84 A C -1.674 175.864 177.584 -0.077 0.000 1.055 84 A CA -0.729 51.273 52.037 -0.059 0.000 0.714 84 A CB 0.822 19.806 19.000 -0.028 0.000 1.277 84 A HN 0.190 nan 8.150 nan 0.000 0.406 85 E N 1.604 121.776 120.200 -0.047 0.000 2.283 85 E HA 0.456 4.806 4.350 0.000 0.000 0.278 85 E C -0.603 176.005 176.600 0.014 0.000 1.027 85 E CA -0.329 56.055 56.400 -0.026 0.000 0.843 85 E CB 1.415 31.105 29.700 -0.017 0.000 1.062 85 E HN 0.455 nan 8.360 nan 0.000 0.401 86 I N 1.435 122.041 120.570 0.059 0.000 2.474 86 I HA 0.469 4.639 4.170 0.000 0.000 0.294 86 I C 0.563 176.726 176.117 0.076 0.000 1.005 86 I CA -0.573 60.775 61.300 0.080 0.000 1.113 86 I CB 1.427 39.528 38.000 0.167 0.000 1.289 86 I HN 0.441 nan 8.210 nan 0.000 0.436 87 G N 4.780 113.605 108.800 0.041 0.000 2.563 87 G HA2 0.718 4.678 3.960 0.000 0.000 0.302 87 G HA3 0.718 4.678 3.960 0.000 0.000 0.302 87 G C -1.093 173.822 174.900 0.025 0.000 1.301 87 G CA -0.459 44.664 45.100 0.039 0.000 0.965 87 G HN 0.373 nan 8.290 nan 0.000 0.480 88 V N -0.349 119.585 119.914 0.032 0.000 2.919 88 V HA 0.935 5.055 4.120 0.000 0.000 0.316 88 V C 0.428 176.536 176.094 0.023 0.000 1.077 88 V CA -0.495 61.820 62.300 0.025 0.000 0.977 88 V CB 1.231 33.076 31.823 0.036 0.000 1.039 88 V HN 1.185 nan 8.190 nan 0.000 0.441 89 T N -1.812 112.753 114.554 0.019 0.000 2.716 89 T HA 0.446 4.796 4.350 0.000 0.000 0.286 89 T C -0.069 174.642 174.700 0.018 0.000 1.052 89 T CA 0.077 62.187 62.100 0.017 0.000 1.024 89 T CB 1.851 70.725 68.868 0.010 0.000 1.349 89 T HN 0.737 nan 8.240 nan 0.000 0.525 90 D N -0.862 119.547 120.400 0.015 0.000 2.349 90 D HA 0.313 4.953 4.640 0.000 0.000 0.214 90 D C 0.624 176.930 176.300 0.010 0.000 1.063 90 D CA -0.084 53.925 54.000 0.015 0.000 0.847 90 D CB -0.531 40.277 40.800 0.014 0.000 0.933 90 D HN 0.861 nan 8.370 nan 0.000 0.513 91 S N 0.581 116.284 115.700 0.006 0.000 2.526 91 S HA 0.532 5.002 4.470 0.000 0.000 0.293 91 S C -0.184 174.414 174.600 -0.004 0.000 1.092 91 S CA -0.985 57.215 58.200 -0.000 0.000 0.980 91 S CB 1.190 64.388 63.200 -0.002 0.000 1.048 91 S HN 0.236 nan 8.310 nan 0.000 0.483 92 I N 2.662 123.225 120.570 -0.012 0.000 2.752 92 I HA 0.361 4.532 4.170 0.000 0.000 0.287 92 I C -1.026 175.080 176.117 -0.018 0.000 1.188 92 I CA 0.085 61.373 61.300 -0.020 0.000 1.427 92 I CB 0.642 38.618 38.000 -0.039 0.000 1.365 92 I HN 0.336 nan 8.210 nan 0.000 0.585 93 V N 7.949 127.852 119.914 -0.018 0.000 2.462 93 V HA 0.258 4.378 4.120 0.000 0.000 0.288 93 V C -0.259 175.820 176.094 -0.025 0.000 1.020 93 V CA -0.656 61.633 62.300 -0.019 0.000 0.857 93 V CB 1.277 33.092 31.823 -0.013 0.000 1.013 93 V HN 0.468 nan 8.190 nan 0.000 0.431 94 V N 4.362 124.259 119.914 -0.029 0.000 2.439 94 V HA 0.768 4.889 4.120 0.000 0.000 0.282 94 V C 0.455 176.528 176.094 -0.035 0.000 1.039 94 V CA -0.010 62.269 62.300 -0.035 0.000 0.913 94 V CB 1.684 33.486 31.823 -0.036 0.000 0.983 94 V HN 1.037 nan 8.190 nan 0.000 0.460 95 S N 2.861 118.533 115.700 -0.047 0.000 2.697 95 S HA 0.959 5.429 4.470 0.000 0.000 0.289 95 S C -0.517 174.040 174.600 -0.071 0.000 1.149 95 S CA -0.374 57.797 58.200 -0.050 0.000 0.850 95 S CB 2.231 65.402 63.200 -0.049 0.000 1.151 95 S HN 1.224 nan 8.310 nan 0.000 0.491 96 S N -0.496 115.161 115.700 -0.071 0.000 2.565 96 S HA 0.781 5.251 4.470 0.000 0.000 0.269 96 S C -1.787 172.757 174.600 -0.093 0.000 1.153 96 S CA -0.664 57.477 58.200 -0.097 0.000 0.835 96 S CB 1.811 64.967 63.200 -0.072 0.000 1.122 96 S HN 0.851 nan 8.310 nan 0.000 0.462 97 E N 0.751 120.873 120.200 -0.129 0.000 2.308 97 E HA 0.554 4.904 4.350 0.000 0.000 0.275 97 E C -1.108 175.432 176.600 -0.100 0.000 0.890 97 E CA -0.552 55.785 56.400 -0.104 0.000 0.754 97 E CB 1.615 31.246 29.700 -0.115 0.000 1.207 97 E HN 0.735 nan 8.360 nan 0.000 0.426 98 L N 2.405 123.579 121.223 -0.083 0.000 2.483 98 L HA 0.200 4.540 4.340 0.000 0.000 0.276 98 L C -0.008 176.862 176.870 0.000 0.000 1.213 98 L CA -0.434 54.353 54.840 -0.089 0.000 0.843 98 L CB 0.498 42.426 42.059 -0.219 0.000 1.107 98 L HN 0.356 nan 8.230 nan 0.000 0.487 99 V N 4.686 124.629 119.914 0.049 0.000 2.154 99 V HA 0.235 4.355 4.120 0.000 0.000 0.265 99 V C 0.233 176.537 176.094 0.350 0.000 1.293 99 V CA -0.048 62.354 62.300 0.171 0.000 1.205 99 V CB -0.327 31.557 31.823 0.102 0.000 1.306 99 V HN 0.689 nan 8.190 nan 0.000 0.479 100 M N 1.167 120.937 119.600 0.282 0.000 2.550 100 M HA 0.615 5.095 4.480 0.000 0.000 0.292 100 M C -2.530 173.811 176.300 0.069 0.000 1.221 100 M CA -1.941 53.483 55.300 0.208 0.000 0.873 100 M CB 2.134 34.721 32.600 -0.021 0.000 1.727 100 M HN -0.125 nan 8.290 nan 0.000 0.459 101 P HA -0.253 nan 4.420 nan 0.000 0.219 101 P C 1.234 178.456 177.300 -0.130 0.000 1.161 101 P CA 2.027 64.947 63.100 -0.301 0.000 0.909 101 P CB -0.293 31.063 31.700 -0.574 0.000 0.793 102 Y N 0.135 120.213 120.300 -0.370 0.000 2.207 102 Y HA -0.238 4.312 4.550 0.000 0.000 0.287 102 Y C 2.174 178.020 175.900 -0.089 0.000 1.156 102 Y CA 2.358 60.318 58.100 -0.234 0.000 1.182 102 Y CB -0.685 37.549 38.460 -0.377 0.000 0.979 102 Y HN 0.074 nan 8.280 nan 0.000 0.521 103 T N -3.392 111.210 114.554 0.079 0.000 3.037 103 T HA -0.012 4.338 4.350 0.000 0.000 0.251 103 T C 1.791 176.529 174.700 0.063 0.000 1.079 103 T CA 0.588 62.728 62.100 0.068 0.000 1.067 103 T CB -0.867 68.048 68.868 0.078 0.000 0.948 103 T HN 0.239 nan 8.240 nan 0.000 0.496 104 V N -0.269 119.704 119.914 0.098 0.000 2.490 104 V HA 0.451 4.571 4.120 0.000 0.000 0.250 104 V C 1.113 177.291 176.094 0.139 0.000 1.061 104 V CA 0.993 63.387 62.300 0.157 0.000 1.064 104 V CB -1.270 30.640 31.823 0.145 0.000 0.670 104 V HN 0.849 nan 8.190 nan 0.000 0.461 105 G N -1.416 107.439 108.800 0.092 0.000 2.387 105 G HA2 0.375 4.335 3.960 0.000 0.000 0.294 105 G HA3 0.375 4.335 3.960 0.000 0.000 0.294 105 G C 0.153 175.097 174.900 0.073 0.000 1.509 105 G CA 0.372 45.538 45.100 0.110 0.000 0.806 105 G HN 0.545 nan 8.290 nan 0.000 0.546 106 T N -2.393 112.209 114.554 0.082 0.000 2.746 106 T HA -0.182 4.168 4.350 0.000 0.000 0.267 106 T C 1.846 176.615 174.700 0.114 0.000 1.039 106 T CA 2.208 64.338 62.100 0.049 0.000 1.142 106 T CB -0.345 68.566 68.868 0.071 0.000 0.866 106 T HN 0.571 nan 8.240 nan 0.000 0.444 107 W N 1.435 122.784 121.300 0.081 0.000 2.322 107 W HA 0.003 4.663 4.660 0.000 0.000 0.326 107 W C 2.199 178.793 176.519 0.124 0.000 1.224 107 W CA 1.234 58.656 57.345 0.128 0.000 1.257 107 W CB -0.966 28.631 29.460 0.229 0.000 1.174 107 W HN 0.238 nan 8.180 nan 0.000 0.460 108 L N 1.736 123.182 121.223 0.372 0.000 2.081 108 L HA -0.197 4.143 4.340 0.000 0.000 0.212 108 L C 2.674 179.507 176.870 -0.061 0.000 1.080 108 L CA 2.455 57.347 54.840 0.086 0.000 0.754 108 L CB -1.163 40.911 42.059 0.026 0.000 0.893 108 L HN 0.149 nan 8.230 nan 0.000 0.433 109 R N -0.771 119.712 120.500 -0.029 0.000 2.096 109 R HA -0.170 4.170 4.340 0.000 0.000 0.240 109 R C 2.136 178.437 176.300 0.001 0.000 1.139 109 R CA 1.710 57.794 56.100 -0.026 0.000 0.952 109 R CB -0.842 29.318 30.300 -0.234 0.000 0.854 109 R HN 0.525 nan 8.270 nan 0.000 0.436 110 G N -0.019 108.709 108.800 -0.120 0.000 2.402 110 G HA2 -0.158 3.802 3.960 0.000 0.000 0.216 110 G HA3 -0.158 3.802 3.960 0.000 0.000 0.216 110 G C 1.434 176.212 174.900 -0.204 0.000 1.162 110 G CA 0.734 45.742 45.100 -0.153 0.000 0.777 110 G HN 0.221 nan 8.290 nan 0.000 0.539 111 V N 1.774 121.487 119.914 -0.334 0.000 2.223 111 V HA -0.132 3.989 4.120 0.000 0.000 0.244 111 V C 3.359 179.468 176.094 0.025 0.000 1.045 111 V CA 2.107 64.256 62.300 -0.252 0.000 1.000 111 V CB -1.132 30.346 31.823 -0.575 0.000 0.635 111 V HN 0.446 nan 8.190 nan 0.000 0.445 112 A N 0.096 122.906 122.820 -0.017 0.000 1.997 112 A HA -0.224 4.096 4.320 0.000 0.000 0.221 112 A C 2.358 179.828 177.584 -0.190 0.000 1.172 112 A CA 2.282 54.361 52.037 0.071 0.000 0.645 112 A CB -0.865 18.209 19.000 0.123 0.000 0.813 112 A HN 0.675 nan 8.150 nan 0.000 0.454 113 A N 0.196 122.683 122.820 -0.556 0.000 2.076 113 A HA -0.181 4.139 4.320 0.000 0.000 0.220 113 A C 1.698 178.985 177.584 -0.494 0.000 1.160 113 A CA 1.457 52.870 52.037 -1.040 0.000 0.653 113 A CB -0.603 18.065 19.000 -0.554 0.000 0.801 113 A HN 0.643 nan 8.150 nan 0.000 0.455 114 N N -1.238 117.304 118.700 -0.262 0.000 2.521 114 N HA -0.037 4.703 4.740 0.000 0.000 0.188 114 N C -0.472 174.730 175.510 -0.512 0.000 1.146 114 N CA 0.498 53.301 53.050 -0.412 0.000 0.893 114 N CB 0.096 38.210 38.487 -0.621 0.000 0.975 114 N HN 0.619 nan 8.380 nan 0.000 0.451 115 W N 0.116 121.306 121.300 -0.184 0.000 2.736 115 W HA 0.244 4.904 4.660 0.000 0.000 0.335 115 W C 1.076 177.568 176.519 -0.045 0.000 1.059 115 W CA -0.832 56.461 57.345 -0.086 0.000 1.226 115 W CB 1.500 30.944 29.460 -0.028 0.000 1.416 115 W HN -0.155 nan 8.180 nan 0.000 0.505 116 S N 1.625 117.431 115.700 0.176 0.000 2.353 116 S HA -0.107 4.364 4.470 0.000 0.000 0.222 116 S C 0.744 175.484 174.600 0.233 0.000 1.035 116 S CA 1.347 59.633 58.200 0.143 0.000 1.025 116 S CB 0.154 63.395 63.200 0.069 0.000 0.902 116 S HN 0.315 nan 8.310 nan 0.000 0.440 117 K N -1.155 119.386 120.400 0.236 0.000 2.261 117 K HA 0.589 4.909 4.320 0.000 0.000 0.242 117 K C -1.301 175.533 176.600 0.391 0.000 1.083 117 K CA -0.829 55.620 56.287 0.271 0.000 0.880 117 K CB 1.895 34.461 32.500 0.110 0.000 1.353 117 K HN 0.350 nan 8.250 nan 0.000 0.486 118 Y N -3.058 117.410 120.300 0.280 0.000 2.779 118 Y HA 0.580 5.130 4.550 0.000 0.000 0.340 118 Y C -1.385 174.650 175.900 0.225 0.000 1.252 118 Y CA -1.040 57.197 58.100 0.228 0.000 1.072 118 Y CB 1.461 39.883 38.460 -0.063 0.000 1.343 118 Y HN 0.446 nan 8.280 nan 0.000 0.450 119 S N 0.170 115.849 115.700 -0.034 0.000 2.543 119 S HA 0.461 4.931 4.470 0.000 0.000 0.271 119 S C -2.288 172.253 174.600 -0.099 0.000 1.148 119 S CA -0.644 57.336 58.200 -0.366 0.000 0.914 119 S CB 0.613 63.212 63.200 -1.001 0.000 1.096 119 S HN 0.693 nan 8.310 nan 0.000 0.471 120 W N 5.470 126.788 121.300 0.029 0.000 2.388 120 W HA 0.375 5.035 4.660 0.000 0.000 0.308 120 W C 1.151 177.649 176.519 -0.036 0.000 1.263 120 W CA -0.594 56.779 57.345 0.048 0.000 1.286 120 W CB 0.692 30.181 29.460 0.048 0.000 1.294 120 W HN 0.582 nan 8.180 nan 0.000 0.493 121 L N 2.639 124.014 121.223 0.255 0.000 2.354 121 L HA 0.123 4.463 4.340 0.000 0.000 0.212 121 L C 0.883 177.810 176.870 0.094 0.000 1.091 121 L CA 0.820 55.725 54.840 0.109 0.000 0.828 121 L CB 0.137 42.246 42.059 0.083 0.000 0.973 121 L HN 0.334 nan 8.230 nan 0.000 0.461 122 S N -0.725 115.056 115.700 0.135 0.000 2.582 122 S HA 0.486 4.956 4.470 0.000 0.000 0.287 122 S C -1.281 173.294 174.600 -0.042 0.000 1.146 122 S CA -0.534 57.678 58.200 0.020 0.000 0.941 122 S CB 1.428 64.626 63.200 -0.003 0.000 1.115 122 S HN -0.181 nan 8.310 nan 0.000 0.458 123 V N 5.378 125.161 119.914 -0.219 0.000 2.623 123 V HA 0.743 4.863 4.120 0.000 0.000 0.304 123 V C -0.341 175.551 176.094 -0.337 0.000 1.054 123 V CA -0.818 61.226 62.300 -0.426 0.000 0.882 123 V CB 1.694 33.006 31.823 -0.852 0.000 1.002 123 V HN 0.898 nan 8.190 nan 0.000 0.424 124 R N 3.601 123.885 120.500 -0.361 0.000 2.533 124 R HA 0.595 4.935 4.340 0.000 0.000 0.288 124 R C -2.231 173.897 176.300 -0.288 0.000 1.039 124 R CA -0.683 55.276 56.100 -0.235 0.000 0.909 124 R CB 1.592 31.747 30.300 -0.241 0.000 1.195 124 R HN 0.565 nan 8.270 nan 0.000 0.438 125 Y N 1.904 122.209 120.300 0.008 0.000 2.341 125 Y HA 0.356 4.906 4.550 0.000 0.000 0.340 125 Y C 0.468 176.381 175.900 0.022 0.000 0.997 125 Y CA -0.238 57.868 58.100 0.011 0.000 1.149 125 Y CB 2.271 40.717 38.460 -0.024 0.000 1.171 125 Y HN 0.651 nan 8.280 nan 0.000 0.494 126 T N 3.729 118.399 114.554 0.193 0.000 2.841 126 T HA 0.328 4.678 4.350 0.000 0.000 0.285 126 T C -1.502 173.345 174.700 0.245 0.000 0.991 126 T CA -0.609 61.608 62.100 0.194 0.000 0.966 126 T CB 0.300 69.281 68.868 0.188 0.000 0.962 126 T HN 0.465 nan 8.240 nan 0.000 0.438 127 Y N 6.468 126.821 120.300 0.088 0.000 2.304 127 Y HA 0.646 5.196 4.550 0.000 0.000 0.328 127 Y C -0.723 175.228 175.900 0.085 0.000 1.123 127 Y CA -1.269 56.874 58.100 0.071 0.000 1.218 127 Y CB 0.579 39.033 38.460 -0.010 0.000 1.207 127 Y HN 0.547 nan 8.280 nan 0.000 0.495 128 I N 8.833 129.013 120.570 -0.650 0.000 2.466 128 I HA 0.302 4.472 4.170 0.000 0.000 0.289 128 I C -2.545 173.111 176.117 -0.769 0.000 1.026 128 I CA -2.374 58.629 61.300 -0.495 0.000 1.078 128 I CB 1.877 39.813 38.000 -0.105 0.000 1.249 128 I HN 0.511 nan 8.210 nan 0.000 0.429 129 P HA 0.214 nan 4.420 nan 0.000 0.276 129 P C 0.109 177.361 177.300 -0.080 0.000 1.244 129 P CA -0.122 62.838 63.100 -0.234 0.000 0.801 129 P CB 1.461 33.169 31.700 0.013 0.000 1.006 130 S N -1.431 114.273 115.700 0.007 0.000 2.820 130 S HA 0.132 4.602 4.470 0.000 0.000 0.265 130 S C 0.865 175.495 174.600 0.052 0.000 1.043 130 S CA -0.372 57.842 58.200 0.023 0.000 1.245 130 S CB -1.240 61.971 63.200 0.017 0.000 1.187 130 S HN 0.665 nan 8.310 nan 0.000 0.673 131 C N 1.164 120.519 119.300 0.091 0.000 2.352 131 C HA 0.899 5.359 4.460 0.000 0.000 0.387 131 C C -2.668 172.370 174.990 0.080 0.000 1.294 131 C CA -1.858 57.214 59.018 0.091 0.000 2.137 131 C CB -0.232 27.586 27.740 0.130 0.000 2.146 131 C HN 0.236 nan 8.230 nan 0.000 0.559 132 P HA 0.297 nan 4.420 nan 0.000 0.279 132 P C 0.749 177.944 177.300 -0.175 0.000 1.252 132 P CA -0.232 62.836 63.100 -0.054 0.000 0.811 132 P CB 0.913 32.567 31.700 -0.076 0.000 1.035 133 S N -0.528 114.959 115.700 -0.355 0.000 2.440 133 S HA -0.165 4.305 4.470 0.000 0.000 0.238 133 S C 1.531 175.441 174.600 -1.149 0.000 1.010 133 S CA 1.481 59.072 58.200 -1.014 0.000 0.972 133 S CB -1.309 61.389 63.200 -0.836 0.000 0.774 133 S HN 0.508 nan 8.310 nan 0.000 0.501 134 S N 0.250 115.627 115.700 -0.539 0.000 2.562 134 S HA 0.103 4.573 4.470 0.000 0.000 0.221 134 S C 0.574 175.046 174.600 -0.215 0.000 0.975 134 S CA -0.161 57.831 58.200 -0.347 0.000 0.918 134 S CB -0.801 62.280 63.200 -0.199 0.000 0.772 134 S HN 0.400 nan 8.310 nan 0.000 0.531 135 T N 3.657 118.104 114.554 -0.178 0.000 2.817 135 T HA 0.510 4.860 4.350 0.000 0.000 0.295 135 T C 0.340 175.114 174.700 0.123 0.000 0.958 135 T CA 0.141 62.249 62.100 0.013 0.000 1.157 135 T CB 0.661 69.590 68.868 0.100 0.000 0.898 135 T HN 0.520 nan 8.240 nan 0.000 0.536 136 A N 3.171 126.046 122.820 0.092 0.000 2.354 136 A HA 0.787 5.107 4.320 0.000 0.000 0.269 136 A C 0.839 178.496 177.584 0.122 0.000 1.109 136 A CA 0.153 52.260 52.037 0.117 0.000 0.800 136 A CB 0.075 19.117 19.000 0.069 0.000 1.045 136 A HN 1.341 nan 8.150 nan 0.000 0.489 137 G N -0.106 108.769 108.800 0.125 0.000 2.326 137 G HA2 0.561 4.521 3.960 0.000 0.000 0.413 137 G HA3 0.561 4.521 3.960 0.000 0.000 0.413 137 G C -0.712 174.215 174.900 0.045 0.000 1.444 137 G CA -0.085 45.063 45.100 0.081 0.000 1.002 137 G HN 2.220 nan 8.290 nan 0.000 0.649 138 S N -0.669 115.031 115.700 -0.001 0.000 2.541 138 S HA 0.801 5.271 4.470 0.000 0.000 0.271 138 S C -0.769 173.724 174.600 -0.178 0.000 1.133 138 S CA -0.659 57.476 58.200 -0.108 0.000 0.876 138 S CB 2.133 65.302 63.200 -0.051 0.000 1.105 138 S HN 1.697 nan 8.310 nan 0.000 0.470 139 I N 2.082 122.399 120.570 -0.421 0.000 2.648 139 I HA 0.607 4.777 4.170 0.000 0.000 0.304 139 I C -1.125 174.590 176.117 -0.669 0.000 1.009 139 I CA -0.689 60.350 61.300 -0.435 0.000 1.114 139 I CB 1.408 39.024 38.000 -0.641 0.000 1.293 139 I HN 0.823 nan 8.210 nan 0.000 0.449 140 H N 7.402 126.340 119.070 -0.221 0.000 2.771 140 H HA 0.534 5.090 4.556 0.000 0.000 0.361 140 H C -1.249 173.948 175.328 -0.220 0.000 1.108 140 H CA -0.794 55.125 56.048 -0.214 0.000 1.201 140 H CB 2.156 31.918 29.762 0.000 0.000 1.681 140 H HN 0.472 nan 8.280 nan 0.000 0.534 141 M N 1.351 120.820 119.600 -0.218 0.000 2.550 141 M HA 0.608 5.088 4.480 0.000 0.000 0.292 141 M C -0.091 176.079 176.300 -0.216 0.000 1.221 141 M CA -0.732 54.425 55.300 -0.238 0.000 0.873 141 M CB 3.399 35.812 32.600 -0.311 0.000 1.727 141 M HN 0.800 nan 8.290 nan 0.000 0.459 142 G N 0.897 109.519 108.800 -0.296 0.000 2.559 142 G HA2 0.755 4.715 3.960 0.000 0.000 0.291 142 G HA3 0.755 4.715 3.960 0.000 0.000 0.291 142 G C -2.321 172.316 174.900 -0.438 0.000 1.424 142 G CA -0.616 44.347 45.100 -0.227 0.000 0.786 142 G HN 0.515 nan 8.290 nan 0.000 0.485 143 F N 0.013 119.963 119.950 0.000 0.000 2.508 143 F HA 0.656 5.183 4.527 0.000 0.000 0.325 143 F C 0.507 176.237 175.800 -0.117 0.000 1.090 143 F CA -0.606 57.313 58.000 -0.135 0.000 0.945 143 F CB 2.560 41.449 39.000 -0.185 0.000 1.156 143 F HN 0.201 nan 8.300 nan 0.000 0.463 144 Q N 1.317 121.071 119.800 -0.077 0.000 2.394 144 Q HA 0.342 4.682 4.340 0.000 0.000 0.273 144 Q C -1.105 174.751 176.000 -0.240 0.000 1.089 144 Q CA -0.703 55.099 55.803 -0.002 0.000 0.812 144 Q CB 2.545 31.301 28.738 0.030 0.000 1.353 144 Q HN 0.735 nan 8.270 nan 0.000 0.438 145 Y N -1.183 119.169 120.300 0.088 0.000 2.432 145 Y HA 0.180 4.730 4.550 0.000 0.000 0.252 145 Y C 0.110 176.056 175.900 0.078 0.000 1.097 145 Y CA -0.305 57.842 58.100 0.078 0.000 1.250 145 Y CB 1.077 39.575 38.460 0.063 0.000 1.245 145 Y HN 0.450 nan 8.280 nan 0.000 0.522 146 D N 0.674 121.197 120.400 0.205 0.000 2.472 146 D HA 0.169 4.809 4.640 0.000 0.000 0.234 146 D C 1.060 177.424 176.300 0.107 0.000 1.088 146 D CA -0.016 54.070 54.000 0.143 0.000 0.882 146 D CB 0.778 41.649 40.800 0.119 0.000 1.037 146 D HN -0.029 nan 8.370 nan 0.000 0.520 147 M N 1.721 121.385 119.600 0.107 0.000 2.419 147 M HA -0.154 4.326 4.480 0.000 0.000 0.260 147 M C 1.770 178.113 176.300 0.073 0.000 1.073 147 M CA 0.701 56.059 55.300 0.096 0.000 1.056 147 M CB -1.108 31.574 32.600 0.137 0.000 1.394 147 M HN 0.428 nan 8.290 nan 0.000 0.444 148 A N -0.535 122.324 122.820 0.065 0.000 2.014 148 A HA -0.055 4.265 4.320 0.000 0.000 0.218 148 A C 0.753 178.363 177.584 0.042 0.000 1.163 148 A CA 0.474 52.538 52.037 0.046 0.000 0.652 148 A CB -0.382 18.642 19.000 0.040 0.000 0.808 148 A HN 0.317 nan 8.150 nan 0.000 0.449 149 D N 0.898 121.329 120.400 0.052 0.000 2.449 149 D HA 0.215 4.855 4.640 0.000 0.000 0.236 149 D C 0.708 177.029 176.300 0.035 0.000 1.149 149 D CA 0.775 54.802 54.000 0.045 0.000 0.878 149 D CB 0.612 41.449 40.800 0.060 0.000 1.198 149 D HN 0.306 nan 8.370 nan 0.000 0.446 150 T N -0.593 113.976 114.554 0.025 0.000 2.907 150 T HA 0.251 4.601 4.350 0.000 0.000 0.298 150 T C 0.159 174.867 174.700 0.013 0.000 1.017 150 T CA -0.886 61.224 62.100 0.017 0.000 1.118 150 T CB 0.554 69.428 68.868 0.010 0.000 0.948 150 T HN 0.043 nan 8.240 nan 0.000 0.531 151 V N 7.048 126.966 119.914 0.007 0.000 2.637 151 V HA 0.231 4.351 4.120 0.000 0.000 0.296 151 V C -1.645 174.443 176.094 -0.010 0.000 1.046 151 V CA -1.317 60.982 62.300 -0.002 0.000 1.066 151 V CB 0.311 32.129 31.823 -0.008 0.000 0.968 151 V HN 0.881 nan 8.190 nan 0.000 0.483 152 P HA 0.024 nan 4.420 nan 0.000 0.267 152 P C 0.396 177.678 177.300 -0.030 0.000 1.201 152 P CA 0.229 63.314 63.100 -0.024 0.000 0.775 152 P CB 0.387 32.070 31.700 -0.028 0.000 0.854 153 V N -1.617 118.275 119.914 -0.036 0.000 3.432 153 V HA 0.312 4.432 4.120 0.000 0.000 0.298 153 V C 0.090 176.154 176.094 -0.050 0.000 1.464 153 V CA 0.373 62.650 62.300 -0.037 0.000 1.046 153 V CB -0.257 31.549 31.823 -0.029 0.000 0.887 153 V HN 0.581 nan 8.190 nan 0.000 0.441 154 S N -1.825 113.836 115.700 -0.065 0.000 2.607 154 S HA 0.632 5.102 4.470 0.000 0.000 0.273 154 S C 0.299 174.824 174.600 -0.125 0.000 1.148 154 S CA 0.092 58.239 58.200 -0.088 0.000 0.833 154 S CB 1.803 64.957 63.200 -0.076 0.000 1.130 154 S HN -0.036 nan 8.310 nan 0.000 0.470 155 V N 1.976 121.784 119.914 -0.176 0.000 2.407 155 V HA -0.172 3.948 4.120 0.000 0.000 0.248 155 V C 2.768 178.735 176.094 -0.212 0.000 1.055 155 V CA 2.252 64.398 62.300 -0.257 0.000 1.049 155 V CB -1.160 30.443 31.823 -0.366 0.000 0.662 155 V HN 1.008 nan 8.190 nan 0.000 0.455 156 N N 0.029 118.632 118.700 -0.161 0.000 2.043 156 N HA -0.260 4.480 4.740 0.000 0.000 0.193 156 N C 1.985 177.399 175.510 -0.161 0.000 1.037 156 N CA 2.021 54.980 53.050 -0.151 0.000 0.851 156 N CB -0.037 38.390 38.487 -0.100 0.000 1.027 156 N HN 0.590 nan 8.380 nan 0.000 0.422 157 Q N 0.575 120.303 119.800 -0.121 0.000 2.050 157 Q HA -0.092 4.249 4.340 0.000 0.000 0.202 157 Q C 2.357 178.289 176.000 -0.114 0.000 0.980 157 Q CA 0.987 56.732 55.803 -0.097 0.000 0.840 157 Q CB -0.074 28.626 28.738 -0.064 0.000 0.898 157 Q HN 0.433 nan 8.270 nan 0.000 0.424 158 L N 0.780 121.929 121.223 -0.122 0.000 2.131 158 L HA -0.185 4.155 4.340 0.000 0.000 0.210 158 L C 2.453 179.174 176.870 -0.248 0.000 1.092 158 L CA 1.425 56.216 54.840 -0.080 0.000 0.759 158 L CB -0.277 41.787 42.059 0.009 0.000 0.903 158 L HN 0.290 nan 8.230 nan 0.000 0.435 159 S N -1.355 113.984 115.700 -0.601 0.000 2.469 159 S HA -0.174 4.296 4.470 0.000 0.000 0.238 159 S C 1.398 175.672 174.600 -0.543 0.000 0.998 159 S CA 1.357 58.817 58.200 -1.233 0.000 0.957 159 S CB -0.766 61.877 63.200 -0.929 0.000 0.764 159 S HN 0.598 nan 8.310 nan 0.000 0.514 160 N N 0.624 119.169 118.700 -0.259 0.000 2.409 160 N HA 0.199 4.940 4.740 0.000 0.000 0.179 160 N C 0.204 175.700 175.510 -0.023 0.000 1.032 160 N CA 0.042 53.025 53.050 -0.111 0.000 0.898 160 N CB -0.165 38.279 38.487 -0.070 0.000 0.971 160 N HN 0.381 nan 8.380 nan 0.000 0.441 161 L N 1.559 122.786 121.223 0.008 0.000 2.492 161 L HA 0.026 4.367 4.340 0.000 0.000 0.280 161 L C 1.147 178.126 176.870 0.181 0.000 1.240 161 L CA -0.182 54.726 54.840 0.114 0.000 0.831 161 L CB 0.268 42.404 42.059 0.129 0.000 1.100 161 L HN 0.201 nan 8.230 nan 0.000 0.505 162 R N 1.408 122.056 120.500 0.247 0.000 2.489 162 R HA 0.090 4.430 4.340 0.000 0.000 0.287 162 R C 0.684 177.193 176.300 0.349 0.000 1.053 162 R CA 0.879 57.148 56.100 0.281 0.000 1.036 162 R CB 0.226 30.735 30.300 0.348 0.000 0.966 162 R HN 0.873 nan 8.270 nan 0.000 0.432 163 G N 3.841 112.806 108.800 0.276 0.000 2.198 163 G HA2 -0.342 3.618 3.960 0.000 0.000 0.260 163 G HA3 -0.342 3.618 3.960 0.000 0.000 0.260 163 G C -0.077 174.921 174.900 0.162 0.000 1.025 163 G CA 0.639 45.895 45.100 0.260 0.000 0.769 163 G HN 0.766 nan 8.290 nan 0.000 0.507 164 Y N 0.591 120.923 120.300 0.053 0.000 2.511 164 Y HA 0.408 4.958 4.550 0.000 0.000 0.332 164 Y C 0.627 176.526 175.900 -0.001 0.000 1.177 164 Y CA 0.142 58.245 58.100 0.005 0.000 1.422 164 Y CB 0.836 39.309 38.460 0.021 0.000 1.271 164 Y HN 0.828 nan 8.280 nan 0.000 0.550 165 V N 2.781 122.221 119.914 -0.791 0.000 3.007 165 V HA 0.843 4.963 4.120 0.000 0.000 0.311 165 V C -0.815 174.732 176.094 -0.911 0.000 1.120 165 V CA -0.469 61.447 62.300 -0.640 0.000 0.980 165 V CB 1.488 33.129 31.823 -0.303 0.000 1.033 165 V HN 0.864 nan 8.190 nan 0.000 0.429 166 S N 1.334 116.665 115.700 -0.615 0.000 2.541 166 S HA 0.994 5.464 4.470 0.000 0.000 0.271 166 S C -0.424 173.938 174.600 -0.397 0.000 1.133 166 S CA 0.342 58.192 58.200 -0.584 0.000 0.876 166 S CB 1.602 64.594 63.200 -0.347 0.000 1.105 166 S HN 2.543 nan 8.310 nan 0.000 0.470 167 G N 2.041 110.569 108.800 -0.453 0.000 2.489 167 G HA2 0.381 4.341 3.960 0.000 0.000 0.291 167 G HA3 0.381 4.341 3.960 0.000 0.000 0.291 167 G C -1.939 172.756 174.900 -0.342 0.000 1.487 167 G CA -0.844 44.059 45.100 -0.330 0.000 0.795 167 G HN 0.810 nan 8.290 nan 0.000 0.513 168 Q N 0.167 119.754 119.800 -0.356 0.000 2.315 168 Q HA 0.161 4.501 4.340 0.000 0.000 0.289 168 Q C 1.231 177.035 176.000 -0.326 0.000 1.044 168 Q CA -0.350 55.216 55.803 -0.394 0.000 0.920 168 Q CB 2.133 30.401 28.738 -0.783 0.000 1.214 168 Q HN 0.343 nan 8.270 nan 0.000 0.392 169 V N 3.906 123.746 119.914 -0.123 0.000 2.828 169 V HA -0.172 3.948 4.120 0.000 0.000 0.260 169 V C 1.100 177.348 176.094 0.256 0.000 1.101 169 V CA 1.589 63.912 62.300 0.038 0.000 1.123 169 V CB -0.480 31.395 31.823 0.087 0.000 0.704 169 V HN 0.959 nan 8.190 nan 0.000 0.493 170 W N -1.768 119.598 121.300 0.111 0.000 3.127 170 W HA 0.442 5.102 4.660 0.000 0.000 0.344 170 W C 0.627 177.189 176.519 0.072 0.000 1.151 170 W CA 0.218 57.616 57.345 0.089 0.000 1.765 170 W CB -0.592 28.895 29.460 0.045 0.000 1.085 170 W HN 0.260 nan 8.180 nan 0.000 0.596 171 S N 0.267 115.755 115.700 -0.355 0.000 2.745 171 S HA 0.652 5.122 4.470 0.000 0.000 0.292 171 S C 0.958 175.508 174.600 -0.084 0.000 1.133 171 S CA 0.675 58.658 58.200 -0.361 0.000 0.998 171 S CB 1.204 64.026 63.200 -0.630 0.000 1.087 171 S HN 0.721 nan 8.310 nan 0.000 0.551 172 G N 0.794 109.545 108.800 -0.080 0.000 2.175 172 G HA2 -0.183 3.777 3.960 0.000 0.000 0.182 172 G HA3 -0.183 3.777 3.960 0.000 0.000 0.182 172 G C 0.890 175.757 174.900 -0.054 0.000 1.003 172 G CA 0.481 45.570 45.100 -0.018 0.000 0.666 172 G HN 0.674 nan 8.290 nan 0.000 0.506 173 S N 0.535 116.197 115.700 -0.063 0.000 2.368 173 S HA 0.050 4.520 4.470 0.000 0.000 0.225 173 S C 2.710 177.248 174.600 -0.102 0.000 1.030 173 S CA 1.926 60.081 58.200 -0.076 0.000 0.999 173 S CB -0.318 62.855 63.200 -0.044 0.000 0.844 173 S HN 1.524 nan 8.310 nan 0.000 0.459 174 A N 1.264 124.021 122.820 -0.104 0.000 2.186 174 A HA 0.043 4.363 4.320 0.000 0.000 0.219 174 A C 2.150 179.596 177.584 -0.230 0.000 1.159 174 A CA 1.458 53.403 52.037 -0.154 0.000 0.680 174 A CB -1.105 17.814 19.000 -0.136 0.000 0.787 174 A HN 0.528 nan 8.150 nan 0.000 0.467 175 G N -0.372 108.337 108.800 -0.151 0.000 2.443 175 G HA2 -0.093 3.867 3.960 0.000 0.000 0.219 175 G HA3 -0.093 3.867 3.960 0.000 0.000 0.219 175 G C 1.324 176.120 174.900 -0.173 0.000 1.131 175 G CA 0.922 45.955 45.100 -0.112 0.000 0.775 175 G HN 0.452 nan 8.290 nan 0.000 0.547 176 L N 1.301 122.411 121.223 -0.188 0.000 2.051 176 L HA -0.205 4.135 4.340 0.000 0.000 0.214 176 L C 2.871 179.611 176.870 -0.217 0.000 1.076 176 L CA 1.924 56.643 54.840 -0.202 0.000 0.758 176 L CB -1.163 40.784 42.059 -0.187 0.000 0.890 176 L HN 0.365 nan 8.230 nan 0.000 0.433 177 C N -0.429 118.689 119.300 -0.304 0.000 2.353 177 C HA -0.337 4.123 4.460 0.000 0.000 0.272 177 C C 2.673 177.519 174.990 -0.240 0.000 1.165 177 C CA 1.769 60.584 59.018 -0.337 0.000 1.786 177 C CB -1.544 25.875 27.740 -0.536 0.000 2.071 177 C HN 0.600 nan 8.230 nan 0.000 0.451 178 F N 0.828 120.720 119.950 -0.095 0.000 2.075 178 F HA -0.028 4.499 4.527 0.000 0.000 0.297 178 F C 2.435 178.153 175.800 -0.136 0.000 1.113 178 F CA 1.777 59.717 58.000 -0.100 0.000 1.218 178 F CB -0.476 38.473 39.000 -0.085 0.000 0.984 178 F HN 0.187 nan 8.300 nan 0.000 0.472 179 I N 0.256 120.837 120.570 0.017 0.000 2.208 179 I HA -0.327 3.843 4.170 0.000 0.000 0.245 179 I C 1.987 178.014 176.117 -0.151 0.000 1.097 179 I CA 1.360 62.583 61.300 -0.129 0.000 1.363 179 I CB -0.540 37.303 38.000 -0.261 0.000 1.051 179 I HN 0.164 nan 8.210 nan 0.000 0.413 180 N N 0.717 119.337 118.700 -0.132 0.000 2.512 180 N HA -0.079 4.661 4.740 0.000 0.000 0.183 180 N C 1.425 176.886 175.510 -0.082 0.000 1.073 180 N CA 1.161 54.140 53.050 -0.120 0.000 0.911 180 N CB 0.100 38.514 38.487 -0.121 0.000 0.964 180 N HN 0.458 nan 8.380 nan 0.000 0.447 181 G N -1.036 107.732 108.800 -0.053 0.000 2.284 181 G HA2 -0.347 3.613 3.960 0.000 0.000 0.261 181 G HA3 -0.347 3.613 3.960 0.000 0.000 0.261 181 G C 0.376 175.265 174.900 -0.018 0.000 0.997 181 G CA 1.114 46.198 45.100 -0.026 0.000 0.621 181 G HN 0.602 nan 8.290 nan 0.000 0.534 182 T N -0.693 113.836 114.554 -0.043 0.000 2.946 182 T HA 0.538 4.889 4.350 0.000 0.000 0.311 182 T C 0.549 175.223 174.700 -0.043 0.000 1.063 182 T CA 0.828 62.900 62.100 -0.047 0.000 1.139 182 T CB 1.005 69.831 68.868 -0.069 0.000 0.994 182 T HN 1.528 nan 8.240 nan 0.000 0.547 183 R N 0.711 121.191 120.500 -0.033 0.000 2.298 183 R HA 0.597 4.937 4.340 0.000 0.000 0.310 183 R C 0.017 176.284 176.300 -0.055 0.000 1.068 183 R CA -0.832 55.252 56.100 -0.026 0.000 0.957 183 R CB -0.824 29.470 30.300 -0.010 0.000 1.003 183 R HN 1.021 nan 8.270 nan 0.000 0.454 184 C N 0.083 119.337 119.300 -0.075 0.000 3.241 184 C HA 0.883 5.343 4.460 0.000 0.000 0.312 184 C C 1.842 176.778 174.990 -0.090 0.000 1.350 184 C CA 0.049 59.006 59.018 -0.102 0.000 1.415 184 C CB 2.005 29.645 27.740 -0.166 0.000 1.770 184 C HN 1.049 nan 8.230 nan 0.000 0.466 185 S N 0.541 116.193 115.700 -0.080 0.000 2.433 185 S HA 0.039 4.509 4.470 0.000 0.000 0.216 185 S C 0.939 175.498 174.600 -0.068 0.000 1.031 185 S CA 0.888 59.053 58.200 -0.057 0.000 0.931 185 S CB -0.414 62.762 63.200 -0.039 0.000 0.875 185 S HN 0.918 nan 8.310 nan 0.000 0.553 186 D N 2.154 122.508 120.400 -0.076 0.000 2.886 186 D HA 0.002 4.642 4.640 0.000 0.000 0.226 186 D C 0.257 176.497 176.300 -0.100 0.000 1.117 186 D CA 0.315 54.271 54.000 -0.073 0.000 1.121 186 D CB -0.662 40.098 40.800 -0.067 0.000 1.186 186 D HN 0.254 nan 8.370 nan 0.000 0.440 187 T N -0.547 113.951 114.554 -0.094 0.000 3.067 187 T HA -0.056 4.294 4.350 0.000 0.000 0.257 187 T C 1.960 176.646 174.700 -0.023 0.000 1.105 187 T CA 0.240 62.279 62.100 -0.101 0.000 1.104 187 T CB 0.132 68.952 68.868 -0.080 0.000 0.925 187 T HN 0.254 nan 8.240 nan 0.000 0.498 188 S N 1.779 117.471 115.700 -0.014 0.000 2.393 188 S HA -0.212 4.258 4.470 0.000 0.000 0.234 188 S C 2.388 176.979 174.600 -0.015 0.000 1.064 188 S CA 2.155 60.352 58.200 -0.004 0.000 1.088 188 S CB -0.787 62.407 63.200 -0.011 0.000 0.939 188 S HN 0.837 nan 8.310 nan 0.000 0.448 189 T N 0.479 115.011 114.554 -0.037 0.000 3.072 189 T HA 0.326 4.676 4.350 0.000 0.000 0.266 189 T C 0.713 175.385 174.700 -0.047 0.000 1.127 189 T CA 0.514 62.580 62.100 -0.057 0.000 1.107 189 T CB -0.470 68.353 68.868 -0.074 0.000 0.910 189 T HN 0.420 nan 8.240 nan 0.000 0.513 190 A N 2.329 125.140 122.820 -0.015 0.000 2.567 190 A HA 0.395 4.715 4.320 0.000 0.000 0.240 190 A C 0.670 178.285 177.584 0.052 0.000 1.053 190 A CA -0.232 51.826 52.037 0.035 0.000 0.755 190 A CB -0.335 18.739 19.000 0.123 0.000 0.978 190 A HN 0.517 nan 8.150 nan 0.000 0.507 191 I N 3.265 123.870 120.570 0.059 0.000 2.261 191 I HA 0.197 4.367 4.170 0.000 0.000 0.285 191 I C 0.655 176.824 176.117 0.087 0.000 1.113 191 I CA 0.659 61.980 61.300 0.034 0.000 1.377 191 I CB -0.915 37.128 38.000 0.071 0.000 1.530 191 I HN 0.519 nan 8.210 nan 0.000 0.607 192 S N 2.744 118.499 115.700 0.093 0.000 2.570 192 S HA 0.735 5.205 4.470 0.000 0.000 0.286 192 S C -0.527 174.085 174.600 0.019 0.000 1.099 192 S CA -0.243 58.013 58.200 0.093 0.000 0.913 192 S CB 2.453 65.765 63.200 0.187 0.000 1.085 192 S HN 0.494 nan 8.310 nan 0.000 0.480 193 T N 2.035 116.605 114.554 0.025 0.000 2.916 193 T HA 0.679 5.029 4.350 0.000 0.000 0.305 193 T C -1.239 173.553 174.700 0.154 0.000 1.119 193 T CA -0.272 61.871 62.100 0.072 0.000 1.008 193 T CB 1.620 70.528 68.868 0.066 0.000 1.129 193 T HN 0.645 nan 8.240 nan 0.000 0.480 194 T N 3.319 117.959 114.554 0.143 0.000 2.932 194 T HA 0.646 4.996 4.350 0.000 0.000 0.289 194 T C -0.738 173.960 174.700 -0.003 0.000 1.039 194 T CA -0.627 61.504 62.100 0.052 0.000 1.024 194 T CB 1.472 70.289 68.868 -0.085 0.000 1.090 194 T HN 0.479 nan 8.240 nan 0.000 0.496 195 L N 1.756 122.835 121.223 -0.240 0.000 2.375 195 L HA 0.359 4.699 4.340 0.000 0.000 0.271 195 L C 0.869 177.605 176.870 -0.223 0.000 1.107 195 L CA 0.067 54.607 54.840 -0.500 0.000 0.806 195 L CB 0.647 42.366 42.059 -0.567 0.000 1.146 195 L HN 0.555 nan 8.230 nan 0.000 0.447 196 D N 1.931 122.239 120.400 -0.154 0.000 2.116 196 D HA -0.179 4.461 4.640 0.000 0.000 0.193 196 D C 1.879 178.154 176.300 -0.041 0.000 0.998 196 D CA 1.990 55.954 54.000 -0.059 0.000 0.836 196 D CB -0.022 40.756 40.800 -0.038 0.000 0.951 196 D HN 0.402 nan 8.370 nan 0.000 0.449 197 V N -0.586 119.317 119.914 -0.018 0.000 0.532 197 V HA -0.430 3.690 4.120 0.000 0.000 0.092 197 V C 2.192 178.296 176.094 0.017 0.000 2.164 197 V CA 2.724 65.038 62.300 0.023 0.000 3.538 197 V CB -1.647 30.181 31.823 0.008 0.000 0.829 197 V HN 0.448 nan 8.190 nan 0.000 0.866 198 S N -0.831 114.863 115.700 -0.011 0.000 2.453 198 S HA -0.060 4.410 4.470 0.000 0.000 0.231 198 S C 1.246 175.834 174.600 -0.020 0.000 1.005 198 S CA 1.517 59.705 58.200 -0.020 0.000 0.949 198 S CB -0.095 63.090 63.200 -0.025 0.000 0.774 198 S HN 0.653 nan 8.310 nan 0.000 0.510 199 K N 0.950 121.336 120.400 -0.024 0.000 2.397 199 K HA 0.480 4.800 4.320 0.000 0.000 0.202 199 K C 0.040 176.628 176.600 -0.020 0.000 1.022 199 K CA -0.209 56.050 56.287 -0.047 0.000 1.141 199 K CB -0.081 32.358 32.500 -0.102 0.000 0.857 199 K HN 0.425 nan 8.250 nan 0.000 0.514 200 L N -0.895 120.363 121.223 0.058 0.000 2.472 200 L HA 0.116 4.456 4.340 0.000 0.000 0.260 200 L C 1.940 178.898 176.870 0.146 0.000 1.209 200 L CA 0.023 54.961 54.840 0.164 0.000 0.817 200 L CB 0.292 42.503 42.059 0.254 0.000 1.106 200 L HN 0.259 nan 8.230 nan 0.000 0.479 201 G N 1.386 110.319 108.800 0.222 0.000 2.529 201 G HA2 -0.208 3.752 3.960 0.000 0.000 0.219 201 G HA3 -0.208 3.752 3.960 0.000 0.000 0.219 201 G C 0.520 175.445 174.900 0.042 0.000 1.177 201 G CA 1.123 46.309 45.100 0.144 0.000 0.773 201 G HN 0.761 nan 8.290 nan 0.000 0.573 202 K N -2.055 118.337 120.400 -0.013 0.000 2.430 202 K HA 0.585 4.905 4.320 0.000 0.000 0.268 202 K C 0.520 177.013 176.600 -0.179 0.000 1.043 202 K CA -0.842 55.343 56.287 -0.170 0.000 0.899 202 K CB 1.732 34.040 32.500 -0.319 0.000 1.472 202 K HN -0.052 nan 8.250 nan 0.000 0.451 203 K N 0.060 120.314 120.400 -0.243 0.000 2.121 203 K HA 0.114 4.435 4.320 0.000 0.000 0.203 203 K C -0.568 175.738 176.600 -0.490 0.000 1.041 203 K CA 0.241 56.313 56.287 -0.359 0.000 0.969 203 K CB 0.172 32.354 32.500 -0.530 0.000 0.799 203 K HN 0.502 nan 8.250 nan 0.000 0.456 204 W N 0.915 122.064 121.300 -0.251 0.000 2.331 204 W HA 0.300 4.960 4.660 0.000 0.000 0.306 204 W C -0.731 175.507 176.519 -0.469 0.000 1.162 204 W CA -0.853 56.315 57.345 -0.296 0.000 1.232 204 W CB 0.502 29.848 29.460 -0.191 0.000 1.235 204 W HN -0.003 nan 8.180 nan 0.000 0.479 205 Y N 4.026 124.110 120.300 -0.359 0.000 2.528 205 Y HA 0.464 5.014 4.550 0.000 0.000 0.335 205 Y C -1.767 174.002 175.900 -0.219 0.000 1.093 205 Y CA -2.787 55.101 58.100 -0.354 0.000 1.134 205 Y CB 1.552 39.699 38.460 -0.522 0.000 1.253 205 Y HN 0.125 nan 8.280 nan 0.000 0.478 206 P HA 0.057 nan 4.420 nan 0.000 0.288 206 P C -1.342 176.221 177.300 0.439 0.000 1.267 206 P CA -0.324 62.943 63.100 0.277 0.000 0.815 206 P CB 0.954 32.772 31.700 0.197 0.000 0.989 207 Y N 4.271 124.771 120.300 0.333 0.000 2.496 207 Y HA 0.130 4.680 4.550 0.000 0.000 0.334 207 Y C 0.108 176.103 175.900 0.159 0.000 1.080 207 Y CA 0.611 58.858 58.100 0.245 0.000 1.355 207 Y CB 0.372 38.932 38.460 0.167 0.000 1.193 207 Y HN 0.163 nan 8.280 nan 0.000 0.523 208 K N 4.216 124.495 120.400 -0.201 0.000 2.267 208 K HA 0.374 4.694 4.320 0.000 0.000 0.246 208 K C -0.583 175.791 176.600 -0.377 0.000 0.954 208 K CA -0.760 55.457 56.287 -0.116 0.000 0.824 208 K CB 1.716 34.217 32.500 0.001 0.000 1.167 208 K HN 0.729 nan 8.250 nan 0.000 0.431 209 T N -2.201 112.181 114.554 -0.287 0.000 2.867 209 T HA 0.117 4.467 4.350 0.000 0.000 0.282 209 T C 1.425 175.728 174.700 -0.662 0.000 1.000 209 T CA -0.556 61.119 62.100 -0.708 0.000 1.042 209 T CB 1.292 69.982 68.868 -0.297 0.000 0.973 209 T HN 0.525 nan 8.240 nan 0.000 0.465 210 S N 2.628 117.688 115.700 -1.067 0.000 2.392 210 S HA -0.220 4.250 4.470 0.000 0.000 0.232 210 S C 2.349 176.881 174.600 -0.113 0.000 1.041 210 S CA 0.962 58.939 58.200 -0.372 0.000 1.026 210 S CB -1.185 61.913 63.200 -0.171 0.000 0.845 210 S HN 1.058 nan 8.310 nan 0.000 0.465 211 A N 2.145 124.873 122.820 -0.152 0.000 1.865 211 A HA -0.175 4.145 4.320 0.000 0.000 0.217 211 A C 2.025 179.600 177.584 -0.015 0.000 1.191 211 A CA 2.028 54.039 52.037 -0.043 0.000 0.623 211 A CB -1.413 17.566 19.000 -0.033 0.000 0.826 211 A HN 0.595 nan 8.150 nan 0.000 0.444 212 D N -2.354 118.030 120.400 -0.028 0.000 2.117 212 D HA -0.192 4.448 4.640 0.000 0.000 0.197 212 D C 1.756 178.071 176.300 0.025 0.000 0.987 212 D CA 1.555 55.556 54.000 0.001 0.000 0.829 212 D CB -0.239 40.566 40.800 0.009 0.000 0.961 212 D HN 0.530 nan 8.370 nan 0.000 0.460 213 Y N 0.875 121.125 120.300 -0.084 0.000 2.097 213 Y HA -0.217 4.334 4.550 0.000 0.000 0.282 213 Y C 2.183 178.061 175.900 -0.036 0.000 1.152 213 Y CA 2.154 60.221 58.100 -0.056 0.000 1.136 213 Y CB -0.767 37.645 38.460 -0.080 0.000 0.975 213 Y HN 0.024 nan 8.280 nan 0.000 0.498 214 A N -0.356 122.531 122.820 0.112 0.000 1.903 214 A HA -0.297 4.023 4.320 0.000 0.000 0.219 214 A C 2.247 179.790 177.584 -0.067 0.000 1.191 214 A CA 2.755 54.811 52.037 0.031 0.000 0.638 214 A CB -1.563 17.478 19.000 0.069 0.000 0.823 214 A HN 0.567 nan 8.150 nan 0.000 0.451 215 T N 0.054 114.579 114.554 -0.049 0.000 2.684 215 T HA -0.069 4.281 4.350 0.000 0.000 0.267 215 T C 2.223 176.871 174.700 -0.088 0.000 1.036 215 T CA 1.936 64.005 62.100 -0.051 0.000 1.148 215 T CB -0.577 68.273 68.868 -0.030 0.000 0.863 215 T HN 0.672 nan 8.240 nan 0.000 0.436 216 A N 1.621 124.363 122.820 -0.130 0.000 1.851 216 A HA -0.107 4.213 4.320 0.000 0.000 0.216 216 A C 2.606 180.077 177.584 -0.189 0.000 1.195 216 A CA 2.192 54.138 52.037 -0.153 0.000 0.622 216 A CB -1.254 17.637 19.000 -0.182 0.000 0.831 216 A HN 0.550 nan 8.150 nan 0.000 0.444 217 V N -1.692 118.030 119.914 -0.319 0.000 3.026 217 V HA 0.000 4.120 4.120 0.000 0.000 0.265 217 V C 2.057 178.072 176.094 -0.132 0.000 1.121 217 V CA 1.800 63.944 62.300 -0.260 0.000 1.142 217 V CB -1.658 29.945 31.823 -0.366 0.000 0.730 217 V HN 0.452 nan 8.190 nan 0.000 0.503 218 G N 0.301 109.036 108.800 -0.108 0.000 2.403 218 G HA2 -0.103 3.857 3.960 0.000 0.000 0.216 218 G HA3 -0.103 3.857 3.960 0.000 0.000 0.216 218 G C 1.445 176.316 174.900 -0.048 0.000 1.154 218 G CA 1.098 46.162 45.100 -0.059 0.000 0.784 218 G HN 0.456 nan 8.290 nan 0.000 0.538 219 V N 0.241 120.122 119.914 -0.055 0.000 2.307 219 V HA 0.050 4.170 4.120 0.000 0.000 0.245 219 V C 0.720 176.792 176.094 -0.037 0.000 1.045 219 V CA 1.798 64.074 62.300 -0.040 0.000 1.024 219 V CB -0.164 31.636 31.823 -0.040 0.000 0.651 219 V HN 0.442 nan 8.190 nan 0.000 0.449 220 D N -2.393 117.977 120.400 -0.050 0.000 2.787 220 D HA 0.132 4.772 4.640 0.000 0.000 0.215 220 D C 0.437 176.704 176.300 -0.056 0.000 1.246 220 D CA -0.081 53.895 54.000 -0.040 0.000 0.798 220 D CB 2.292 43.077 40.800 -0.025 0.000 1.649 220 D HN -0.120 nan 8.370 nan 0.000 0.507 221 V N 3.789 123.680 119.914 -0.040 0.000 2.255 221 V HA -0.276 3.845 4.120 0.000 0.000 0.247 221 V C 2.044 178.124 176.094 -0.024 0.000 1.051 221 V CA 2.181 64.459 62.300 -0.037 0.000 1.018 221 V CB -0.915 30.906 31.823 -0.003 0.000 0.641 221 V HN 0.579 nan 8.190 nan 0.000 0.445 222 N N 0.405 119.104 118.700 -0.002 0.000 2.334 222 N HA -0.131 4.609 4.740 0.000 0.000 0.187 222 N C 1.472 176.989 175.510 0.012 0.000 1.016 222 N CA 1.204 54.264 53.050 0.016 0.000 0.879 222 N CB -0.531 37.967 38.487 0.018 0.000 0.965 222 N HN 0.515 nan 8.380 nan 0.000 0.438 223 I N -0.091 120.467 120.570 -0.020 0.000 3.241 223 I HA -0.166 4.004 4.170 0.000 0.000 0.280 223 I C 1.886 177.991 176.117 -0.020 0.000 1.320 223 I CA 0.237 61.522 61.300 -0.025 0.000 1.413 223 I CB -0.264 37.703 38.000 -0.056 0.000 1.060 223 I HN 0.238 nan 8.210 nan 0.000 0.500 224 A N 0.886 123.698 122.820 -0.014 0.000 1.943 224 A HA -0.115 4.206 4.320 0.000 0.000 0.213 224 A C 2.462 180.155 177.584 0.182 0.000 1.181 224 A CA 1.343 53.416 52.037 0.060 0.000 0.653 224 A CB -0.832 18.201 19.000 0.054 0.000 0.833 224 A HN 0.447 nan 8.150 nan 0.000 0.451 225 T N -1.047 113.597 114.554 0.150 0.000 2.760 225 T HA -0.110 4.240 4.350 0.000 0.000 0.269 225 T C -0.095 174.753 174.700 0.245 0.000 1.047 225 T CA 1.597 63.811 62.100 0.190 0.000 1.139 225 T CB -1.350 67.606 68.868 0.147 0.000 0.855 225 T HN 0.443 nan 8.240 nan 0.000 0.471 226 P HA 0.258 nan 4.420 nan 0.000 0.249 226 P C 1.264 178.721 177.300 0.262 0.000 1.229 226 P CA 0.340 63.542 63.100 0.170 0.000 0.788 226 P CB -0.070 31.681 31.700 0.084 0.000 1.072 227 L N -1.254 120.157 121.223 0.314 0.000 2.470 227 L HA 0.267 4.607 4.340 0.000 0.000 0.219 227 L C 0.976 178.063 176.870 0.361 0.000 1.071 227 L CA 0.179 55.228 54.840 0.349 0.000 0.850 227 L CB 0.648 42.897 42.059 0.316 0.000 1.040 227 L HN -0.201 nan 8.230 nan 0.000 0.475 228 V N 0.398 120.477 119.914 0.274 0.000 2.851 228 V HA 0.341 4.461 4.120 0.000 0.000 0.307 228 V C -1.851 174.144 176.094 -0.166 0.000 1.129 228 V CA -1.328 60.955 62.300 -0.029 0.000 0.932 228 V CB 2.555 34.391 31.823 0.022 0.000 1.024 228 V HN -0.186 nan 8.190 nan 0.000 0.426 229 P HA 0.169 nan 4.420 nan 0.000 0.216 229 P C 0.224 177.510 177.300 -0.022 0.000 1.153 229 P CA 1.728 64.673 63.100 -0.258 0.000 0.844 229 P CB 0.599 32.124 31.700 -0.292 0.000 0.787 230 A N -1.067 121.700 122.820 -0.089 0.000 2.515 230 A HA 0.617 4.937 4.320 0.000 0.000 0.292 230 A C -1.225 176.295 177.584 -0.106 0.000 1.065 230 A CA -0.883 51.037 52.037 -0.195 0.000 0.641 230 A CB 0.802 19.467 19.000 -0.559 0.000 1.306 230 A HN 0.192 nan 8.150 nan 0.000 0.441 231 R N -0.389 120.045 120.500 -0.111 0.000 2.807 231 R HA 0.852 5.192 4.340 0.000 0.000 0.276 231 R C -1.567 174.699 176.300 -0.056 0.000 0.979 231 R CA -0.712 55.350 56.100 -0.064 0.000 0.928 231 R CB 1.538 31.801 30.300 -0.061 0.000 1.191 231 R HN 0.926 nan 8.270 nan 0.000 0.471 232 L N 3.039 124.150 121.223 -0.186 0.000 2.280 232 L HA 0.446 4.786 4.340 0.000 0.000 0.287 232 L C -0.691 175.978 176.870 -0.336 0.000 1.023 232 L CA -0.675 53.910 54.840 -0.426 0.000 0.819 232 L CB 1.788 43.378 42.059 -0.781 0.000 1.212 232 L HN 0.649 nan 8.230 nan 0.000 0.420 233 V N 4.215 123.957 119.914 -0.287 0.000 2.539 233 V HA 0.672 4.792 4.120 0.000 0.000 0.292 233 V C -0.214 175.767 176.094 -0.189 0.000 1.045 233 V CA -0.375 61.816 62.300 -0.182 0.000 0.945 233 V CB 1.397 33.158 31.823 -0.103 0.000 0.993 233 V HN 0.705 nan 8.190 nan 0.000 0.464 234 I N 4.198 124.683 120.570 -0.141 0.000 2.545 234 I HA 0.826 4.996 4.170 0.000 0.000 0.292 234 I C 0.028 176.107 176.117 -0.064 0.000 1.040 234 I CA -0.790 60.438 61.300 -0.121 0.000 1.068 234 I CB 2.030 39.946 38.000 -0.141 0.000 1.251 234 I HN 0.948 nan 8.210 nan 0.000 0.424 235 A N 6.879 129.687 122.820 -0.019 0.000 2.371 235 A HA 0.929 5.249 4.320 0.000 0.000 0.311 235 A C -1.328 176.288 177.584 0.052 0.000 1.068 235 A CA -0.411 51.629 52.037 0.006 0.000 0.744 235 A CB 1.297 20.290 19.000 -0.011 0.000 1.239 235 A HN 0.631 nan 8.150 nan 0.000 0.435 236 L N 3.031 124.265 121.223 0.019 0.000 2.409 236 L HA 0.796 5.136 4.340 0.000 0.000 0.272 236 L C -0.311 176.574 176.870 0.026 0.000 0.980 236 L CA -0.185 54.668 54.840 0.022 0.000 0.826 236 L CB 1.785 43.829 42.059 -0.025 0.000 1.268 236 L HN 0.892 nan 8.230 nan 0.000 0.407 237 L N -1.338 119.915 121.223 0.051 0.000 2.786 237 L HA 0.691 5.031 4.340 0.000 0.000 0.259 237 L C -0.969 175.932 176.870 0.052 0.000 1.099 237 L CA -0.930 53.932 54.840 0.037 0.000 0.995 237 L CB 1.609 43.678 42.059 0.017 0.000 1.580 237 L HN 0.458 nan 8.230 nan 0.000 0.373 238 D N -0.491 119.936 120.400 0.044 0.000 3.076 238 D HA -0.128 4.512 4.640 0.000 0.000 0.218 238 D C 0.471 176.802 176.300 0.052 0.000 1.156 238 D CA 1.353 55.384 54.000 0.051 0.000 0.921 238 D CB -1.225 39.617 40.800 0.071 0.000 1.113 238 D HN 1.042 nan 8.370 nan 0.000 0.418 239 G N -0.057 108.769 108.800 0.042 0.000 2.616 239 G HA2 0.384 4.344 3.960 0.000 0.000 0.268 239 G HA3 0.384 4.344 3.960 0.000 0.000 0.268 239 G C 1.042 175.963 174.900 0.035 0.000 1.213 239 G CA 0.406 45.531 45.100 0.043 0.000 0.926 239 G HN 0.194 nan 8.290 nan 0.000 0.523 240 S N -1.894 113.825 115.700 0.033 0.000 2.492 240 S HA 0.207 4.677 4.470 0.000 0.000 0.218 240 S C 1.141 175.752 174.600 0.018 0.000 1.016 240 S CA 0.732 58.947 58.200 0.024 0.000 0.916 240 S CB 0.079 63.291 63.200 0.021 0.000 0.791 240 S HN 0.642 nan 8.310 nan 0.000 0.513 241 S N 0.947 116.658 115.700 0.019 0.000 2.578 241 S HA 0.541 5.011 4.470 0.000 0.000 0.301 241 S C 0.865 175.473 174.600 0.014 0.000 1.091 241 S CA -0.065 58.144 58.200 0.015 0.000 1.032 241 S CB 1.724 64.933 63.200 0.015 0.000 1.064 241 S HN 0.475 nan 8.310 nan 0.000 0.508 242 S N 1.842 117.548 115.700 0.011 0.000 2.593 242 S HA 0.165 4.635 4.470 0.000 0.000 0.217 242 S C 0.362 174.967 174.600 0.009 0.000 0.966 242 S CA -0.136 58.069 58.200 0.009 0.000 0.914 242 S CB -0.256 62.948 63.200 0.007 0.000 0.776 242 S HN 0.606 nan 8.310 nan 0.000 0.523 243 T N 3.168 117.728 114.554 0.010 0.000 2.770 243 T HA 0.699 5.049 4.350 0.000 0.000 0.283 243 T C 0.126 174.834 174.700 0.013 0.000 0.988 243 T CA -0.357 61.750 62.100 0.010 0.000 0.957 243 T CB 1.315 70.189 68.868 0.010 0.000 0.930 243 T HN 0.509 nan 8.240 nan 0.000 0.443 244 A N 3.405 126.233 122.820 0.013 0.000 2.608 244 A HA 0.258 4.578 4.320 0.000 0.000 0.239 244 A C 0.199 177.796 177.584 0.021 0.000 1.018 244 A CA 0.110 52.157 52.037 0.017 0.000 0.766 244 A CB -0.173 18.835 19.000 0.015 0.000 0.928 244 A HN 0.694 nan 8.150 nan 0.000 0.512 245 V N 3.070 123.000 119.914 0.028 0.000 2.407 245 V HA 0.512 4.633 4.120 0.000 0.000 0.291 245 V C 0.742 176.863 176.094 0.045 0.000 1.018 245 V CA -0.280 62.041 62.300 0.034 0.000 0.842 245 V CB 1.179 33.024 31.823 0.037 0.000 0.996 245 V HN 1.322 nan 8.190 nan 0.000 0.426 246 A N 3.832 126.678 122.820 0.043 0.000 2.553 246 A HA 0.502 4.822 4.320 0.000 0.000 0.258 246 A C 1.215 178.847 177.584 0.080 0.000 1.069 246 A CA 0.771 52.840 52.037 0.054 0.000 0.767 246 A CB 0.258 19.283 19.000 0.041 0.000 0.997 246 A HN 1.344 nan 8.150 nan 0.000 0.512 247 A N 2.685 125.574 122.820 0.116 0.000 1.963 247 A HA 0.627 4.947 4.320 0.000 0.000 0.207 247 A C 1.238 178.948 177.584 0.210 0.000 1.243 247 A CA 1.435 53.580 52.037 0.180 0.000 0.728 247 A CB -0.097 19.030 19.000 0.211 0.000 0.895 247 A HN 2.144 nan 8.150 nan 0.000 0.467 248 G N -0.900 108.025 108.800 0.208 0.000 2.393 248 G HA2 0.492 4.452 3.960 0.000 0.000 0.264 248 G HA3 0.492 4.452 3.960 0.000 0.000 0.264 248 G C -1.487 173.453 174.900 0.066 0.000 1.221 248 G CA -0.260 44.865 45.100 0.042 0.000 0.912 248 G HN 0.727 nan 8.290 nan 0.000 0.483 249 R N -1.063 119.377 120.500 -0.100 0.000 2.734 249 R HA 0.672 5.012 4.340 0.000 0.000 0.271 249 R C -1.461 174.798 176.300 -0.068 0.000 1.021 249 R CA -0.989 55.068 56.100 -0.072 0.000 0.893 249 R CB 1.530 31.682 30.300 -0.246 0.000 1.244 249 R HN 0.442 nan 8.270 nan 0.000 0.464 250 I N 2.124 122.659 120.570 -0.057 0.000 2.339 250 I HA 0.330 4.500 4.170 0.000 0.000 0.290 250 I C -0.889 175.165 176.117 -0.106 0.000 0.994 250 I CA -0.828 60.500 61.300 0.047 0.000 1.191 250 I CB 0.788 38.855 38.000 0.112 0.000 1.343 250 I HN 0.423 nan 8.210 nan 0.000 0.458 251 Y N 4.704 125.041 120.300 0.061 0.000 2.419 251 Y HA 0.418 4.968 4.550 0.000 0.000 0.328 251 Y C 0.208 176.106 175.900 -0.003 0.000 1.162 251 Y CA -0.558 57.549 58.100 0.011 0.000 1.174 251 Y CB 1.660 40.088 38.460 -0.054 0.000 1.228 251 Y HN 0.477 nan 8.280 nan 0.000 0.473 252 C N 2.160 121.517 119.300 0.094 0.000 2.345 252 C HA 0.716 5.176 4.460 0.000 0.000 0.323 252 C C -0.528 174.363 174.990 -0.164 0.000 1.276 252 C CA -0.223 58.727 59.018 -0.112 0.000 1.543 252 C CB -0.641 27.037 27.740 -0.103 0.000 2.211 252 C HN 0.857 nan 8.230 nan 0.000 0.493 253 T N 6.356 120.753 114.554 -0.263 0.000 2.786 253 T HA 0.617 4.967 4.350 0.000 0.000 0.283 253 T C -1.100 173.412 174.700 -0.312 0.000 0.992 253 T CA -0.090 61.788 62.100 -0.369 0.000 0.954 253 T CB 0.639 69.364 68.868 -0.238 0.000 0.934 253 T HN 0.707 nan 8.240 nan 0.000 0.440 254 Y N -0.689 119.565 120.300 -0.076 0.000 2.581 254 Y HA 0.812 5.362 4.550 0.000 0.000 0.345 254 Y C -0.570 175.398 175.900 0.114 0.000 1.036 254 Y CA -1.511 56.583 58.100 -0.010 0.000 1.042 254 Y CB 1.012 39.508 38.460 0.061 0.000 1.289 254 Y HN 0.353 nan 8.280 nan 0.000 0.471 255 T N 4.278 119.052 114.554 0.367 0.000 2.892 255 T HA 0.496 4.846 4.350 0.000 0.000 0.311 255 T C -1.114 173.808 174.700 0.371 0.000 1.033 255 T CA -0.345 61.931 62.100 0.293 0.000 0.991 255 T CB 0.321 69.277 68.868 0.148 0.000 0.981 255 T HN 0.794 nan 8.240 nan 0.000 0.457 256 I N 2.745 123.537 120.570 0.369 0.000 2.603 256 I HA 0.471 4.641 4.170 0.000 0.000 0.300 256 I C -0.885 175.294 176.117 0.103 0.000 1.017 256 I CA -0.902 60.544 61.300 0.243 0.000 1.098 256 I CB 1.812 39.889 38.000 0.129 0.000 1.279 256 I HN 0.496 nan 8.210 nan 0.000 0.437 257 Q N 7.917 127.768 119.800 0.085 0.000 2.325 257 Q HA 0.513 4.853 4.340 0.000 0.000 0.262 257 Q C -1.306 174.776 176.000 0.135 0.000 0.968 257 Q CA -0.550 55.321 55.803 0.112 0.000 0.877 257 Q CB 2.300 31.168 28.738 0.217 0.000 1.253 257 Q HN 0.586 nan 8.270 nan 0.000 0.448 258 M N 4.345 123.864 119.600 -0.136 0.000 2.364 258 M HA 0.622 5.102 4.480 0.000 0.000 0.334 258 M C -0.382 175.759 176.300 -0.266 0.000 1.107 258 M CA -0.735 54.364 55.300 -0.335 0.000 0.988 258 M CB 1.397 33.321 32.600 -1.125 0.000 1.673 258 M HN 0.616 nan 8.290 nan 0.000 0.441 259 I N -1.516 119.075 120.570 0.034 0.000 3.074 259 I HA 0.576 4.746 4.170 0.000 0.000 0.310 259 I C -1.009 175.250 176.117 0.237 0.000 1.153 259 I CA -0.907 60.449 61.300 0.093 0.000 0.993 259 I CB 2.219 40.050 38.000 -0.282 0.000 1.237 259 I HN 0.824 nan 8.210 nan 0.000 0.443 260 E N 1.041 121.328 120.200 0.145 0.000 2.302 260 E HA -0.122 4.228 4.350 0.000 0.000 0.186 260 E C -2.357 174.275 176.600 0.053 0.000 1.444 260 E CA -0.110 56.326 56.400 0.060 0.000 0.671 260 E CB -1.350 28.343 29.700 -0.011 0.000 1.122 260 E HN 0.579 nan 8.360 nan 0.000 0.366 261 P HA -0.100 nan 4.420 nan 0.000 0.267 261 P C 0.030 177.186 177.300 -0.239 0.000 1.195 261 P CA 0.470 63.345 63.100 -0.375 0.000 0.773 261 P CB 1.214 32.609 31.700 -0.508 0.000 0.837 262 T N -0.447 113.933 114.554 -0.289 0.000 2.853 262 T HA 0.562 4.912 4.350 0.000 0.000 0.311 262 T C -1.195 173.376 174.700 -0.215 0.000 1.307 262 T CA -0.625 61.362 62.100 -0.189 0.000 1.019 262 T CB 0.902 69.697 68.868 -0.121 0.000 1.264 262 T HN 0.418 nan 8.240 nan 0.000 0.497 263 A N 2.291 125.018 122.820 -0.154 0.000 2.491 263 A HA 0.443 4.763 4.320 0.000 0.000 0.261 263 A C 1.720 179.220 177.584 -0.140 0.000 1.101 263 A CA 0.499 52.450 52.037 -0.144 0.000 0.772 263 A CB -0.203 18.737 19.000 -0.100 0.000 1.043 263 A HN 1.418 nan 8.150 nan 0.000 0.501 264 S N 3.177 118.780 115.700 -0.162 0.000 2.387 264 S HA -0.206 4.264 4.470 0.000 0.000 0.230 264 S C 1.867 176.413 174.600 -0.090 0.000 1.035 264 S CA 1.529 59.637 58.200 -0.153 0.000 1.014 264 S CB -0.634 62.474 63.200 -0.154 0.000 0.836 264 S HN 1.478 nan 8.310 nan 0.000 0.466 265 A N 1.470 124.249 122.820 -0.068 0.000 2.076 265 A HA 0.176 4.496 4.320 0.000 0.000 0.220 265 A C 2.197 179.768 177.584 -0.023 0.000 1.160 265 A CA 1.311 53.327 52.037 -0.035 0.000 0.653 265 A CB -0.681 18.299 19.000 -0.033 0.000 0.801 265 A HN 0.627 nan 8.150 nan 0.000 0.455 266 L N -0.832 120.370 121.223 -0.036 0.000 2.529 266 L HA 0.083 4.423 4.340 0.000 0.000 0.223 266 L C 0.654 177.522 176.870 -0.002 0.000 1.113 266 L CA -0.252 54.576 54.840 -0.020 0.000 0.861 266 L CB -0.368 41.673 42.059 -0.030 0.000 1.012 266 L HN 0.240 nan 8.230 nan 0.000 0.461 267 N N 1.891 120.584 118.700 -0.012 0.000 2.420 267 N HA 0.083 4.823 4.740 0.000 0.000 0.262 267 N C -0.767 174.807 175.510 0.106 0.000 1.144 267 N CA 0.323 53.391 53.050 0.030 0.000 0.952 267 N CB 0.388 38.837 38.487 -0.064 0.000 1.081 267 N HN 0.178 nan 8.380 nan 0.000 0.480 268 N N 0.000 118.773 118.700 0.121 0.000 1.763 268 N HA 0.000 4.740 4.740 0.000 0.000 0.220 268 N CA 0.000 53.116 53.050 0.110 0.000 0.885 268 N CB 0.000 38.524 38.487 0.061 0.000 1.341 268 N HN 0.000 nan 8.380 nan 0.000 0.667