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 2j1v_1_B DATA FIRST_RESID 15 DATA SEQUENCE NLNIAYAKPT TQSSVDYNGD PNRAVDGNRN GNFNSGSVTH TRADNPSWWE DATA SEQUENCE VDLKKMDKVG LVKIYNRTDA ETQRLSNFDV ILYDNNRNEV AKKHVNNLSG DATA SEQUENCE ESVSLDFKEK GARYIKVKLL TSGVPLSLAE VEVFRES 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 15 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.740 175.510 0.383 0.000 1.280 15 N CA 0.000 53.147 53.050 0.161 0.000 0.885 15 N CB 0.000 38.569 38.487 0.136 0.000 1.341 16 L N 2.150 123.571 121.223 0.329 0.000 2.315 16 L HA 0.411 4.757 4.340 0.010 0.000 0.283 16 L C -0.405 176.533 176.870 0.114 0.000 1.089 16 L CA -0.198 54.766 54.840 0.207 0.000 0.833 16 L CB 0.057 42.187 42.059 0.118 0.000 1.170 16 L HN 0.593 nan 8.230 nan 0.000 0.442 17 N N 4.985 123.666 118.700 -0.032 0.000 2.402 17 N HA 0.042 4.788 4.740 0.010 0.000 0.259 17 N C 0.920 176.348 175.510 -0.137 0.000 1.167 17 N CA -0.012 52.806 53.050 -0.387 0.000 0.949 17 N CB 0.251 38.582 38.487 -0.260 0.000 1.212 17 N HN 0.706 nan 8.380 nan 0.000 0.493 18 I N 0.792 121.269 120.570 -0.155 0.000 3.428 18 I HA 0.192 4.368 4.170 0.010 0.000 0.286 18 I C 1.402 177.507 176.117 -0.019 0.000 1.287 18 I CA 0.245 61.520 61.300 -0.042 0.000 1.396 18 I CB 0.054 38.036 38.000 -0.030 0.000 1.062 18 I HN 0.343 nan 8.210 nan 0.000 0.471 19 A N 0.828 123.632 122.820 -0.027 0.000 2.016 19 A HA -0.054 4.272 4.320 0.010 0.000 0.217 19 A C 1.183 178.815 177.584 0.080 0.000 1.162 19 A CA 0.085 52.147 52.037 0.043 0.000 0.662 19 A CB -0.726 18.328 19.000 0.090 0.000 0.812 19 A HN 0.621 nan 8.150 nan 0.000 0.450 20 Y N 0.432 120.720 120.300 -0.020 0.000 2.717 20 Y HA 0.184 4.735 4.550 0.003 0.000 0.330 20 Y C 1.119 177.025 175.900 0.011 0.000 1.217 20 Y CA 0.139 58.239 58.100 -0.001 0.000 1.506 20 Y CB 0.225 38.675 38.460 -0.016 0.000 1.268 20 Y HN 0.755 nan 8.280 nan 0.000 0.561 21 A N 3.145 125.586 122.820 -0.632 0.000 2.945 21 A HA -0.244 4.082 4.320 0.010 0.000 0.263 21 A C 0.535 177.977 177.584 -0.236 0.000 1.293 21 A CA 1.052 52.748 52.037 -0.567 0.000 0.944 21 A CB -1.945 16.536 19.000 -0.866 0.000 1.093 21 A HN 0.613 nan 8.150 nan 0.000 0.786 22 K N -0.267 120.057 120.400 -0.127 0.000 2.126 22 K HA 0.474 4.800 4.320 0.010 0.000 0.257 22 K C -2.567 173.999 176.600 -0.057 0.000 1.007 22 K CA -1.885 54.359 56.287 -0.073 0.000 0.928 22 K CB -0.003 32.472 32.500 -0.042 0.000 1.013 22 K HN 0.210 nan 8.250 nan 0.000 0.473 23 P HA 0.020 nan 4.420 nan 0.000 0.265 23 P C -0.468 176.786 177.300 -0.076 0.000 1.193 23 P CA 0.124 63.195 63.100 -0.049 0.000 0.765 23 P CB 0.369 32.048 31.700 -0.036 0.000 0.823 24 T N -1.098 113.403 114.554 -0.088 0.000 2.906 24 T HA 0.805 5.161 4.350 0.010 0.000 0.295 24 T C -0.458 174.145 174.700 -0.161 0.000 1.061 24 T CA -0.672 61.301 62.100 -0.211 0.000 1.000 24 T CB 1.715 70.478 68.868 -0.175 0.000 1.103 24 T HN 0.478 nan 8.240 nan 0.000 0.486 25 T N -0.827 113.586 114.554 -0.234 0.000 2.865 25 T HA 0.821 5.177 4.350 0.010 0.000 0.294 25 T C -1.133 173.480 174.700 -0.145 0.000 1.119 25 T CA -0.896 61.153 62.100 -0.085 0.000 1.007 25 T CB 2.155 71.068 68.868 0.075 0.000 1.225 25 T HN 1.143 nan 8.240 nan 0.000 0.515 26 Q N -0.345 119.311 119.800 -0.240 0.000 2.648 26 Q HA 0.567 4.913 4.340 0.010 0.000 0.300 26 Q C 0.673 175.977 176.000 -1.159 0.000 0.954 26 Q CA -0.581 54.839 55.803 -0.639 0.000 0.757 26 Q CB 0.997 29.643 28.738 -0.153 0.000 1.482 26 Q HN 0.655 nan 8.270 nan 0.000 0.437 27 S N 0.027 114.773 115.700 -1.591 0.000 2.399 27 S HA -0.020 4.456 4.470 0.010 0.000 0.231 27 S C 0.762 175.084 174.600 -0.463 0.000 1.022 27 S CA 1.038 58.495 58.200 -1.237 0.000 0.983 27 S CB -0.499 62.028 63.200 -1.122 0.000 0.803 27 S HN 0.958 nan 8.310 nan 0.000 0.480 28 S N -1.346 114.157 115.700 -0.329 0.000 2.656 28 S HA 0.629 5.105 4.470 0.010 0.000 0.265 28 S C -1.439 173.099 174.600 -0.103 0.000 1.132 28 S CA -0.857 57.246 58.200 -0.162 0.000 0.819 28 S CB 1.284 64.414 63.200 -0.117 0.000 1.119 28 S HN 0.368 nan 8.310 nan 0.000 0.476 29 V N 1.126 121.002 119.914 -0.064 0.000 2.735 29 V HA 0.813 4.939 4.120 0.010 0.000 0.310 29 V C -1.151 174.904 176.094 -0.065 0.000 1.061 29 V CA -0.390 61.896 62.300 -0.023 0.000 0.913 29 V CB 1.746 33.567 31.823 -0.003 0.000 1.005 29 V HN 0.989 nan 8.190 nan 0.000 0.428 30 D N 0.910 121.268 120.400 -0.071 0.000 2.645 30 D HA 0.492 5.138 4.640 0.010 0.000 0.228 30 D C -0.468 175.771 176.300 -0.102 0.000 1.148 30 D CA -0.425 53.433 54.000 -0.237 0.000 0.860 30 D CB 1.491 42.049 40.800 -0.402 0.000 1.548 30 D HN 0.561 nan 8.370 nan 0.000 0.460 31 Y N 1.442 121.674 120.300 -0.114 0.000 4.079 31 Y HA -0.344 4.211 4.550 0.009 0.000 0.223 31 Y C 0.860 176.861 175.900 0.169 0.000 1.155 31 Y CA 0.579 58.694 58.100 0.025 0.000 1.805 31 Y CB -1.885 36.563 38.460 -0.019 0.000 1.571 31 Y HN 0.479 nan 8.280 nan 0.000 0.654 32 N N -2.550 116.251 118.700 0.168 0.000 2.741 32 N HA -0.172 4.574 4.740 0.010 0.000 0.251 32 N C 0.621 176.230 175.510 0.165 0.000 1.112 32 N CA 1.284 54.413 53.050 0.133 0.000 0.750 32 N CB -1.265 37.283 38.487 0.101 0.000 1.119 32 N HN 0.792 nan 8.380 nan 0.000 0.561 33 G N 0.425 109.393 108.800 0.280 0.000 3.213 33 G HA2 0.149 4.115 3.960 0.010 0.000 0.263 33 G HA3 0.149 4.115 3.960 0.010 0.000 0.263 33 G C 0.058 175.071 174.900 0.188 0.000 0.829 33 G CA -0.309 44.969 45.100 0.297 0.000 1.983 33 G HN 0.146 nan 8.290 nan 0.000 0.616 34 D N 1.947 122.417 120.400 0.116 0.000 2.423 34 D HA 0.026 4.672 4.640 0.010 0.000 0.238 34 D C -0.982 175.407 176.300 0.147 0.000 1.142 34 D CA -1.213 52.847 54.000 0.100 0.000 0.884 34 D CB 1.817 42.655 40.800 0.063 0.000 1.199 34 D HN 0.146 nan 8.370 nan 0.000 0.438 35 P HA -0.155 nan 4.420 nan 0.000 0.220 35 P C 0.816 178.344 177.300 0.381 0.000 1.148 35 P CA 1.049 64.362 63.100 0.355 0.000 0.803 35 P CB -0.092 31.732 31.700 0.207 0.000 0.782 36 N N 0.307 119.123 118.700 0.192 0.000 2.443 36 N HA -0.130 4.616 4.740 0.010 0.000 0.184 36 N C 1.723 177.312 175.510 0.132 0.000 1.037 36 N CA 0.202 53.339 53.050 0.146 0.000 0.896 36 N CB -0.463 38.060 38.487 0.060 0.000 0.959 36 N HN 0.111 nan 8.380 nan 0.000 0.442 37 R N 0.217 120.787 120.500 0.116 0.000 2.237 37 R HA 0.041 4.387 4.340 0.010 0.000 0.219 37 R C 1.831 178.154 176.300 0.039 0.000 1.080 37 R CA 1.056 57.186 56.100 0.050 0.000 0.995 37 R CB -0.075 30.227 30.300 0.004 0.000 0.875 37 R HN 0.337 nan 8.270 nan 0.000 0.462 38 A N 0.709 123.576 122.820 0.079 0.000 2.251 38 A HA 0.040 4.366 4.320 0.010 0.000 0.209 38 A C 1.407 179.051 177.584 0.098 0.000 1.187 38 A CA 0.429 52.448 52.037 -0.030 0.000 0.823 38 A CB 0.332 19.089 19.000 -0.404 0.000 0.846 38 A HN 0.188 nan 8.150 nan 0.000 0.486 39 V N -2.673 117.345 119.914 0.173 0.000 3.017 39 V HA 0.215 4.341 4.120 0.010 0.000 0.354 39 V C 0.247 176.427 176.094 0.143 0.000 1.389 39 V CA 0.321 62.724 62.300 0.172 0.000 1.163 39 V CB -0.015 31.915 31.823 0.178 0.000 1.178 39 V HN 0.373 nan 8.190 nan 0.000 0.547 40 D N 0.561 121.044 120.400 0.138 0.000 2.339 40 D HA 0.260 4.906 4.640 0.010 0.000 0.217 40 D C 1.663 178.130 176.300 0.278 0.000 1.050 40 D CA 0.679 54.782 54.000 0.171 0.000 0.856 40 D CB 0.471 41.317 40.800 0.077 0.000 0.922 40 D HN 0.946 nan 8.370 nan 0.000 0.518 41 G N 0.325 109.269 108.800 0.239 0.000 2.176 41 G HA2 -0.302 3.664 3.960 0.010 0.000 0.253 41 G HA3 -0.302 3.664 3.960 0.010 0.000 0.253 41 G C 0.044 174.913 174.900 -0.051 0.000 0.979 41 G CA 0.093 45.217 45.100 0.040 0.000 0.641 41 G HN 0.593 nan 8.290 nan 0.000 0.530 42 N N 0.045 118.720 118.700 -0.042 0.000 2.446 42 N HA 0.487 5.233 4.740 0.010 0.000 0.265 42 N C 1.216 176.639 175.510 -0.145 0.000 0.975 42 N CA -0.818 52.182 53.050 -0.084 0.000 0.928 42 N CB 0.734 39.190 38.487 -0.052 0.000 1.160 42 N HN 0.309 nan 8.380 nan 0.000 0.495 43 R N 1.891 122.263 120.500 -0.214 0.000 2.313 43 R HA 0.084 4.430 4.340 0.010 0.000 0.199 43 R C 0.280 176.481 176.300 -0.165 0.000 0.958 43 R CA -0.054 55.849 56.100 -0.329 0.000 1.047 43 R CB -0.222 29.782 30.300 -0.494 0.000 0.955 43 R HN 0.588 nan 8.270 nan 0.000 0.481 44 N N 0.449 119.087 118.700 -0.104 0.000 2.294 44 N HA -0.092 4.654 4.740 0.010 0.000 0.263 44 N C 0.859 176.342 175.510 -0.044 0.000 1.281 44 N CA -0.180 52.835 53.050 -0.059 0.000 0.846 44 N CB 0.681 39.135 38.487 -0.055 0.000 1.061 44 N HN 0.219 nan 8.380 nan 0.000 0.478 45 G N 3.019 111.812 108.800 -0.013 0.000 3.088 45 G HA2 -0.104 3.862 3.960 0.010 0.000 0.217 45 G HA3 -0.104 3.862 3.960 0.010 0.000 0.217 45 G C 0.377 175.289 174.900 0.020 0.000 1.159 45 G CA -0.316 44.788 45.100 0.007 0.000 0.760 45 G HN 0.726 nan 8.290 nan 0.000 0.550 46 N N 0.065 118.771 118.700 0.010 0.000 2.411 46 N HA 0.112 4.858 4.740 0.010 0.000 0.259 46 N C 0.880 176.412 175.510 0.038 0.000 1.103 46 N CA -0.630 52.439 53.050 0.030 0.000 0.954 46 N CB 0.366 38.860 38.487 0.013 0.000 1.085 46 N HN 0.028 nan 8.380 nan 0.000 0.485 47 F N 4.490 124.413 119.950 -0.045 0.000 2.154 47 F HA -0.227 4.306 4.527 0.010 0.000 0.301 47 F C 1.843 177.631 175.800 -0.020 0.000 1.087 47 F CA 1.465 59.442 58.000 -0.038 0.000 1.274 47 F CB 0.028 38.994 39.000 -0.057 0.000 1.009 47 F HN 0.591 nan 8.300 nan 0.000 0.485 48 N N -0.225 118.503 118.700 0.045 0.000 2.520 48 N HA -0.128 4.618 4.740 0.010 0.000 0.185 48 N C 1.997 177.460 175.510 -0.078 0.000 1.068 48 N CA 1.054 54.099 53.050 -0.008 0.000 0.911 48 N CB -0.362 38.150 38.487 0.041 0.000 0.961 48 N HN 0.425 nan 8.380 nan 0.000 0.446 49 S N -1.210 114.432 115.700 -0.098 0.000 2.453 49 S HA 0.072 4.548 4.470 0.010 0.000 0.231 49 S C 1.503 176.022 174.600 -0.136 0.000 1.005 49 S CA 0.985 59.128 58.200 -0.094 0.000 0.949 49 S CB -0.144 63.011 63.200 -0.074 0.000 0.774 49 S HN 0.372 nan 8.310 nan 0.000 0.510 50 G N 0.155 108.809 108.800 -0.243 0.000 2.141 50 G HA2 -0.248 3.718 3.960 0.010 0.000 0.242 50 G HA3 -0.248 3.718 3.960 0.010 0.000 0.242 50 G C 0.683 175.456 174.900 -0.213 0.000 0.982 50 G CA 0.470 45.411 45.100 -0.264 0.000 0.662 50 G HN 0.709 nan 8.290 nan 0.000 0.527 51 S N -0.902 114.682 115.700 -0.192 0.000 2.540 51 S HA 0.522 4.998 4.470 0.010 0.000 0.218 51 S C 0.707 175.237 174.600 -0.117 0.000 0.977 51 S CA 0.677 58.803 58.200 -0.122 0.000 0.918 51 S CB 0.212 63.357 63.200 -0.091 0.000 0.806 51 S HN 0.649 nan 8.310 nan 0.000 0.496 52 V N 2.589 122.401 119.914 -0.170 0.000 2.555 52 V HA 0.447 4.573 4.120 0.010 0.000 0.302 52 V C 0.573 176.680 176.094 0.023 0.000 1.038 52 V CA -0.931 61.332 62.300 -0.062 0.000 0.887 52 V CB 1.428 33.279 31.823 0.046 0.000 0.991 52 V HN 0.450 nan 8.190 nan 0.000 0.434 53 T N 0.680 115.275 114.554 0.068 0.000 2.788 53 T HA 0.521 4.877 4.350 0.010 0.000 0.287 53 T C -0.437 174.459 174.700 0.327 0.000 1.007 53 T CA -0.226 61.974 62.100 0.167 0.000 1.005 53 T CB 0.851 69.775 68.868 0.092 0.000 1.012 53 T HN 0.907 nan 8.240 nan 0.000 0.530 54 H N -0.591 118.611 119.070 0.220 0.000 3.137 54 H HA 0.394 4.956 4.556 0.010 0.000 0.336 54 H C -0.442 174.948 175.328 0.104 0.000 1.055 54 H CA -0.785 55.368 56.048 0.176 0.000 1.349 54 H CB 1.457 31.373 29.762 0.256 0.000 1.939 54 H HN 1.103 nan 8.280 nan 0.000 0.487 55 T N 1.572 116.306 114.554 0.300 0.000 2.923 55 T HA 0.508 4.864 4.350 0.010 0.000 0.281 55 T C 0.597 175.354 174.700 0.095 0.000 0.995 55 T CA -1.081 61.086 62.100 0.110 0.000 0.985 55 T CB 1.585 70.453 68.868 -0.000 0.000 1.114 55 T HN 0.502 nan 8.240 nan 0.000 0.548 56 R N -0.216 120.275 120.500 -0.014 0.000 2.738 56 R HA 0.495 4.841 4.340 0.010 0.000 0.275 56 R C 0.513 176.822 176.300 0.015 0.000 1.121 56 R CA -0.342 55.743 56.100 -0.026 0.000 1.207 56 R CB 0.076 30.340 30.300 -0.060 0.000 1.141 56 R HN 0.829 nan 8.270 nan 0.000 0.571 57 A N 2.248 125.078 122.820 0.017 0.000 2.981 57 A HA 0.054 4.380 4.320 0.010 0.000 0.280 57 A C -0.517 177.079 177.584 0.020 0.000 1.743 57 A CA -0.196 51.859 52.037 0.029 0.000 1.430 57 A CB -0.633 18.385 19.000 0.029 0.000 1.085 57 A HN 0.487 nan 8.150 nan 0.000 0.597 58 D N 0.326 120.736 120.400 0.017 0.000 2.478 58 D HA 0.101 4.747 4.640 0.010 0.000 0.269 58 D C 0.181 176.513 176.300 0.052 0.000 1.232 58 D CA -0.228 53.784 54.000 0.019 0.000 1.059 58 D CB 0.535 41.325 40.800 -0.017 0.000 1.104 58 D HN 0.575 nan 8.370 nan 0.000 0.566 59 N N 0.764 119.508 118.700 0.073 0.000 2.813 59 N HA 0.205 4.951 4.740 0.010 0.000 0.282 59 N C -2.537 173.046 175.510 0.123 0.000 1.748 59 N CA -1.034 52.067 53.050 0.084 0.000 0.860 59 N CB 0.811 39.335 38.487 0.062 0.000 1.204 59 N HN 0.189 nan 8.380 nan 0.000 0.490 60 P HA 0.372 nan 4.420 nan 0.000 0.288 60 P C -0.528 176.889 177.300 0.196 0.000 1.297 60 P CA -0.366 62.832 63.100 0.162 0.000 0.864 60 P CB 1.354 33.157 31.700 0.173 0.000 1.237 61 S N 0.507 116.284 115.700 0.129 0.000 2.565 61 S HA 0.455 4.931 4.470 0.010 0.000 0.276 61 S C -0.231 174.480 174.600 0.185 0.000 1.326 61 S CA -0.387 57.844 58.200 0.050 0.000 1.045 61 S CB -0.094 63.124 63.200 0.030 0.000 0.918 61 S HN 0.550 nan 8.310 nan 0.000 0.505 62 W N 1.237 122.612 121.300 0.126 0.000 3.074 62 W HA 0.652 5.317 4.660 0.009 0.000 0.332 62 W C -2.193 174.468 176.519 0.237 0.000 1.253 62 W CA -1.304 56.140 57.345 0.165 0.000 1.180 62 W CB 0.800 30.336 29.460 0.127 0.000 1.445 62 W HN 0.735 nan 8.180 nan 0.000 0.573 63 W N 2.191 123.756 121.300 0.441 0.000 3.127 63 W HA 0.580 5.243 4.660 0.006 0.000 0.330 63 W C -1.816 174.971 176.519 0.446 0.000 1.187 63 W CA -0.586 56.950 57.345 0.319 0.000 1.198 63 W CB 2.176 31.714 29.460 0.129 0.000 1.408 63 W HN 0.568 nan 8.180 nan 0.000 0.529 64 E N 3.789 123.734 120.200 -0.424 0.000 2.343 64 E HA 0.499 4.855 4.350 0.010 0.000 0.278 64 E C -2.225 173.769 176.600 -1.010 0.000 0.910 64 E CA -0.829 55.285 56.400 -0.478 0.000 0.757 64 E CB 2.606 32.260 29.700 -0.077 0.000 1.218 64 E HN 0.355 nan 8.360 nan 0.000 0.435 65 V N 2.831 122.327 119.914 -0.696 0.000 2.581 65 V HA 0.427 4.553 4.120 0.010 0.000 0.303 65 V C -1.272 174.779 176.094 -0.072 0.000 1.041 65 V CA -0.392 61.688 62.300 -0.366 0.000 0.907 65 V CB 1.858 33.607 31.823 -0.122 0.000 0.994 65 V HN 0.749 nan 8.190 nan 0.000 0.442 66 D N 4.624 124.994 120.400 -0.051 0.000 2.381 66 D HA 0.323 4.969 4.640 0.010 0.000 0.235 66 D C 0.657 176.880 176.300 -0.128 0.000 1.068 66 D CA -0.234 53.732 54.000 -0.057 0.000 0.832 66 D CB 1.573 42.398 40.800 0.041 0.000 1.101 66 D HN 0.494 nan 8.370 nan 0.000 0.515 67 L N 3.371 124.479 121.223 -0.191 0.000 2.599 67 L HA 0.099 4.445 4.340 0.010 0.000 0.230 67 L C 1.461 178.246 176.870 -0.142 0.000 1.141 67 L CA 0.091 54.849 54.840 -0.137 0.000 0.877 67 L CB -0.309 41.676 42.059 -0.123 0.000 1.009 67 L HN 0.555 nan 8.230 nan 0.000 0.447 68 K N -0.373 119.912 120.400 -0.192 0.000 3.615 68 K HA -0.186 4.140 4.320 0.010 0.000 0.264 68 K C 0.073 176.588 176.600 -0.143 0.000 1.090 68 K CA 1.593 57.794 56.287 -0.143 0.000 1.058 68 K CB -0.921 31.529 32.500 -0.083 0.000 1.304 68 K HN 0.504 nan 8.250 nan 0.000 0.513 69 K N -0.417 119.888 120.400 -0.158 0.000 2.579 69 K HA 0.454 4.780 4.320 0.010 0.000 0.284 69 K C -0.491 176.030 176.600 -0.132 0.000 0.990 69 K CA -1.148 55.065 56.287 -0.123 0.000 0.880 69 K CB 1.021 33.478 32.500 -0.073 0.000 1.488 69 K HN -0.210 nan 8.250 nan 0.000 0.425 70 M N 2.139 121.682 119.600 -0.096 0.000 2.260 70 M HA 0.100 4.586 4.480 0.010 0.000 0.348 70 M C -0.356 175.912 176.300 -0.053 0.000 1.342 70 M CA 0.876 56.132 55.300 -0.072 0.000 1.040 70 M CB -0.335 32.241 32.600 -0.040 0.000 1.810 70 M HN 0.758 nan 8.290 nan 0.000 0.453 71 D N 2.095 122.466 120.400 -0.048 0.000 2.798 71 D HA 0.485 5.131 4.640 0.010 0.000 0.308 71 D C -1.114 175.180 176.300 -0.010 0.000 1.187 71 D CA -0.444 53.539 54.000 -0.028 0.000 1.033 71 D CB 1.732 42.511 40.800 -0.036 0.000 1.445 71 D HN 0.207 nan 8.370 nan 0.000 0.550 72 K N 0.554 120.960 120.400 0.010 0.000 2.345 72 K HA 0.485 4.811 4.320 0.010 0.000 0.255 72 K C -0.999 175.630 176.600 0.049 0.000 0.934 72 K CA -0.737 55.568 56.287 0.030 0.000 0.801 72 K CB 2.000 34.523 32.500 0.040 0.000 1.137 72 K HN 0.152 nan 8.250 nan 0.000 0.424 73 V N 2.693 122.644 119.914 0.063 0.000 2.334 73 V HA 0.390 4.516 4.120 0.010 0.000 0.281 73 V C 0.892 177.095 176.094 0.182 0.000 1.016 73 V CA -0.450 61.908 62.300 0.096 0.000 0.832 73 V CB 1.199 33.036 31.823 0.022 0.000 0.999 73 V HN 0.950 nan 8.190 nan 0.000 0.439 74 G N 3.982 112.902 108.800 0.199 0.000 3.226 74 G HA2 0.333 4.299 3.960 0.010 0.000 0.190 74 G HA3 0.333 4.299 3.960 0.010 0.000 0.190 74 G C -0.080 174.980 174.900 0.267 0.000 1.988 74 G CA -0.430 44.796 45.100 0.211 0.000 0.859 74 G HN 0.433 nan 8.290 nan 0.000 0.631 75 L N 0.774 122.155 121.223 0.264 0.000 2.455 75 L HA 0.409 4.755 4.340 0.010 0.000 0.272 75 L C -0.199 176.912 176.870 0.401 0.000 1.174 75 L CA 0.048 55.059 54.840 0.285 0.000 0.869 75 L CB 1.331 43.514 42.059 0.207 0.000 1.130 75 L HN 0.019 nan 8.230 nan 0.000 0.474 76 V N 5.390 125.512 119.914 0.348 0.000 2.444 76 V HA 0.437 4.563 4.120 0.010 0.000 0.294 76 V C -0.206 176.043 176.094 0.259 0.000 1.022 76 V CA -0.975 61.523 62.300 0.330 0.000 0.850 76 V CB 1.592 33.649 31.823 0.391 0.000 0.992 76 V HN 0.617 nan 8.190 nan 0.000 0.426 77 K N 5.858 126.411 120.400 0.254 0.000 2.307 77 K HA 0.668 4.994 4.320 0.010 0.000 0.263 77 K C -1.159 175.480 176.600 0.065 0.000 0.973 77 K CA -0.487 55.866 56.287 0.111 0.000 0.846 77 K CB 2.373 34.977 32.500 0.174 0.000 1.100 77 K HN 0.526 nan 8.250 nan 0.000 0.438 78 I N 3.749 124.280 120.570 -0.064 0.000 2.362 78 I HA 0.265 4.441 4.170 0.010 0.000 0.289 78 I C -0.903 175.122 176.117 -0.152 0.000 0.994 78 I CA -0.904 60.384 61.300 -0.020 0.000 1.158 78 I CB 0.723 38.756 38.000 0.055 0.000 1.315 78 I HN 0.457 nan 8.210 nan 0.000 0.451 79 Y N 4.683 124.956 120.300 -0.043 0.000 2.331 79 Y HA 0.324 4.878 4.550 0.007 0.000 0.338 79 Y C 0.477 176.328 175.900 -0.082 0.000 0.992 79 Y CA -0.628 57.447 58.100 -0.041 0.000 1.121 79 Y CB 1.055 39.497 38.460 -0.031 0.000 1.184 79 Y HN 0.506 nan 8.280 nan 0.000 0.469 80 N N 2.368 121.102 118.700 0.057 0.000 2.483 80 N HA 0.151 4.897 4.740 0.010 0.000 0.269 80 N C -0.320 175.194 175.510 0.006 0.000 1.209 80 N CA -0.615 52.429 53.050 -0.009 0.000 0.969 80 N CB 0.703 39.180 38.487 -0.017 0.000 1.173 80 N HN 0.679 nan 8.380 nan 0.000 0.475 81 R N -0.198 120.286 120.500 -0.027 0.000 2.640 81 R HA -0.027 4.319 4.340 0.010 0.000 0.270 81 R C 0.718 177.016 176.300 -0.004 0.000 1.024 81 R CA 0.915 57.008 56.100 -0.012 0.000 1.085 81 R CB 0.236 30.509 30.300 -0.044 0.000 0.963 81 R HN 0.817 nan 8.270 nan 0.000 0.426 82 T N -1.448 113.112 114.554 0.010 0.000 2.955 82 T HA -0.029 4.327 4.350 0.010 0.000 0.251 82 T C 1.068 175.771 174.700 0.004 0.000 1.002 82 T CA 0.269 62.375 62.100 0.010 0.000 0.970 82 T CB 0.102 68.982 68.868 0.019 0.000 1.091 82 T HN 0.772 nan 8.240 nan 0.000 0.495 83 D N 2.089 122.494 120.400 0.008 0.000 2.289 83 D HA 0.327 4.973 4.640 0.010 0.000 0.207 83 D C 0.750 177.042 176.300 -0.012 0.000 0.966 83 D CA 0.421 54.424 54.000 0.005 0.000 0.868 83 D CB 0.227 41.040 40.800 0.022 0.000 0.943 83 D HN 0.639 nan 8.370 nan 0.000 0.514 84 A N -0.215 122.587 122.820 -0.029 0.000 2.567 84 A HA 0.334 4.660 4.320 0.010 0.000 0.291 84 A C -0.747 176.796 177.584 -0.068 0.000 1.048 84 A CA -0.504 51.505 52.037 -0.048 0.000 0.661 84 A CB 0.767 19.730 19.000 -0.063 0.000 1.288 84 A HN -0.043 nan 8.150 nan 0.000 0.424 85 E N 0.036 120.198 120.200 -0.062 0.000 2.360 85 E HA -0.233 4.123 4.350 0.010 0.000 0.238 85 E C 1.095 177.659 176.600 -0.061 0.000 1.186 85 E CA 1.403 57.763 56.400 -0.067 0.000 0.719 85 E CB -2.329 27.308 29.700 -0.104 0.000 1.236 85 E HN 1.334 nan 8.360 nan 0.000 0.386 86 T N -2.374 112.155 114.554 -0.040 0.000 2.995 86 T HA -0.197 4.159 4.350 0.010 0.000 0.269 86 T C 1.681 176.371 174.700 -0.018 0.000 1.091 86 T CA 1.199 63.280 62.100 -0.031 0.000 1.128 86 T CB 0.045 68.904 68.868 -0.016 0.000 0.891 86 T HN 0.275 nan 8.240 nan 0.000 0.492 87 Q N 1.819 121.614 119.800 -0.009 0.000 2.364 87 Q HA -0.064 4.282 4.340 0.010 0.000 0.207 87 Q C 2.040 178.049 176.000 0.016 0.000 0.970 87 Q CA 0.961 56.770 55.803 0.010 0.000 0.888 87 Q CB -0.604 28.141 28.738 0.012 0.000 0.951 87 Q HN 0.567 nan 8.270 nan 0.000 0.469 88 R N 0.001 120.494 120.500 -0.012 0.000 2.096 88 R HA -0.017 4.329 4.340 0.010 0.000 0.235 88 R C 0.696 176.989 176.300 -0.012 0.000 1.127 88 R CA 0.717 56.808 56.100 -0.015 0.000 0.968 88 R CB -0.272 29.995 30.300 -0.054 0.000 0.861 88 R HN 0.161 nan 8.270 nan 0.000 0.440 89 L N 1.946 123.141 121.223 -0.047 0.000 2.395 89 L HA 0.078 4.424 4.340 0.010 0.000 0.268 89 L C -0.610 176.327 176.870 0.111 0.000 1.223 89 L CA 0.383 55.160 54.840 -0.106 0.000 1.093 89 L CB -0.064 41.868 42.059 -0.210 0.000 1.349 89 L HN 0.083 nan 8.230 nan 0.000 0.427 90 S N 1.487 117.348 115.700 0.268 0.000 2.588 90 S HA 0.432 4.908 4.470 0.010 0.000 0.269 90 S C -0.173 174.683 174.600 0.427 0.000 1.157 90 S CA -0.836 57.587 58.200 0.371 0.000 0.824 90 S CB 1.063 64.368 63.200 0.174 0.000 1.126 90 S HN 0.452 nan 8.310 nan 0.000 0.464 91 N N 0.171 119.064 118.700 0.322 0.000 2.667 91 N HA -0.167 4.579 4.740 0.010 0.000 0.263 91 N C -0.682 175.097 175.510 0.449 0.000 1.038 91 N CA 1.280 54.550 53.050 0.368 0.000 0.749 91 N CB -1.861 36.769 38.487 0.239 0.000 0.892 91 N HN 0.979 nan 8.380 nan 0.000 0.546 92 F N -1.275 118.888 119.950 0.355 0.000 2.603 92 F HA 0.771 5.302 4.527 0.008 0.000 0.317 92 F C -0.358 175.639 175.800 0.327 0.000 1.066 92 F CA -1.366 56.782 58.000 0.246 0.000 0.941 92 F CB 1.294 40.399 39.000 0.176 0.000 1.291 92 F HN -0.149 nan 8.300 nan 0.000 0.472 93 D N 1.478 122.088 120.400 0.350 0.000 2.198 93 D HA 0.565 5.211 4.640 0.010 0.000 0.247 93 D C -0.925 175.597 176.300 0.370 0.000 1.010 93 D CA -0.303 53.846 54.000 0.248 0.000 0.880 93 D CB 2.503 43.386 40.800 0.139 0.000 1.209 93 D HN 0.462 nan 8.370 nan 0.000 0.451 94 V N 2.863 122.967 119.914 0.316 0.000 2.409 94 V HA 0.482 4.608 4.120 0.010 0.000 0.291 94 V C -0.001 176.224 176.094 0.219 0.000 1.020 94 V CA -0.631 61.874 62.300 0.343 0.000 0.848 94 V CB 1.177 33.269 31.823 0.448 0.000 0.990 94 V HN 0.357 nan 8.190 nan 0.000 0.430 95 I N 5.556 126.168 120.570 0.071 0.000 2.498 95 I HA 0.488 4.664 4.170 0.010 0.000 0.290 95 I C -1.116 174.808 176.117 -0.321 0.000 1.032 95 I CA -0.771 60.440 61.300 -0.148 0.000 1.073 95 I CB 2.117 40.002 38.000 -0.192 0.000 1.251 95 I HN 0.309 nan 8.210 nan 0.000 0.426 96 L N 6.515 127.463 121.223 -0.458 0.000 2.309 96 L HA 0.489 4.835 4.340 0.010 0.000 0.282 96 L C -0.975 175.618 176.870 -0.462 0.000 1.036 96 L CA -0.261 54.346 54.840 -0.388 0.000 0.806 96 L CB 0.710 42.536 42.059 -0.388 0.000 1.220 96 L HN 0.314 nan 8.230 nan 0.000 0.429 97 Y N 0.597 120.909 120.300 0.021 0.000 2.462 97 Y HA 0.429 4.983 4.550 0.006 0.000 0.346 97 Y C 0.157 176.130 175.900 0.122 0.000 0.976 97 Y CA -1.383 56.761 58.100 0.072 0.000 1.044 97 Y CB 1.497 40.002 38.460 0.075 0.000 1.230 97 Y HN 0.688 nan 8.280 nan 0.000 0.455 98 D N -0.385 120.162 120.400 0.246 0.000 2.440 98 D HA 0.026 4.672 4.640 0.010 0.000 0.269 98 D C 0.550 176.972 176.300 0.204 0.000 1.249 98 D CA -0.246 53.845 54.000 0.152 0.000 1.055 98 D CB 0.390 41.240 40.800 0.085 0.000 1.104 98 D HN 0.471 nan 8.370 nan 0.000 0.561 99 N N -1.416 117.349 118.700 0.108 0.000 2.453 99 N HA -0.078 4.668 4.740 0.010 0.000 0.183 99 N C 0.172 175.765 175.510 0.138 0.000 1.041 99 N CA 0.694 53.811 53.050 0.111 0.000 0.900 99 N CB -0.243 38.264 38.487 0.034 0.000 0.961 99 N HN 0.415 nan 8.380 nan 0.000 0.443 100 N N -0.271 118.491 118.700 0.103 0.000 2.238 100 N HA 0.250 4.996 4.740 0.010 0.000 0.222 100 N C -0.589 174.940 175.510 0.032 0.000 1.133 100 N CA -0.158 52.926 53.050 0.057 0.000 0.854 100 N CB 0.443 38.951 38.487 0.034 0.000 1.041 100 N HN 0.012 nan 8.380 nan 0.000 0.510 101 R N 0.213 120.756 120.500 0.073 0.000 3.651 101 R HA -0.143 4.203 4.340 0.010 0.000 0.292 101 R C -1.033 175.333 176.300 0.110 0.000 1.161 101 R CA 0.246 56.335 56.100 -0.017 0.000 0.787 101 R CB -1.919 28.194 30.300 -0.312 0.000 1.249 101 R HN 0.375 nan 8.270 nan 0.000 0.476 102 N N 1.864 120.655 118.700 0.152 0.000 2.520 102 N HA 0.004 4.750 4.740 0.010 0.000 0.273 102 N C 0.163 175.806 175.510 0.222 0.000 1.155 102 N CA 0.064 53.204 53.050 0.151 0.000 0.967 102 N CB 0.826 39.362 38.487 0.082 0.000 1.092 102 N HN 0.248 nan 8.380 nan 0.000 0.457 103 E N 1.368 121.663 120.200 0.158 0.000 2.366 103 E HA 0.064 4.420 4.350 0.010 0.000 0.266 103 E C 0.745 177.303 176.600 -0.070 0.000 1.015 103 E CA -0.318 56.027 56.400 -0.091 0.000 0.906 103 E CB 0.565 30.209 29.700 -0.093 0.000 0.979 103 E HN 0.470 nan 8.360 nan 0.000 0.443 104 V N 1.288 121.131 119.914 -0.117 0.000 3.635 104 V HA 0.600 4.726 4.120 0.010 0.000 0.266 104 V C 0.296 176.369 176.094 -0.034 0.000 1.316 104 V CA 0.442 62.713 62.300 -0.048 0.000 1.060 104 V CB 0.176 31.986 31.823 -0.021 0.000 0.820 104 V HN 0.572 nan 8.190 nan 0.000 0.447 105 A N 0.142 122.919 122.820 -0.072 0.000 2.612 105 A HA 0.821 5.147 4.320 0.010 0.000 0.293 105 A C -1.051 176.555 177.584 0.035 0.000 1.075 105 A CA -0.565 51.498 52.037 0.043 0.000 0.680 105 A CB 2.004 21.118 19.000 0.190 0.000 1.279 105 A HN 0.352 nan 8.150 nan 0.000 0.411 106 K N 0.823 121.318 120.400 0.158 0.000 2.543 106 K HA 0.574 4.900 4.320 0.010 0.000 0.255 106 K C -1.729 174.990 176.600 0.197 0.000 0.934 106 K CA -0.456 55.925 56.287 0.157 0.000 0.810 106 K CB 1.643 34.169 32.500 0.043 0.000 1.315 106 K HN 0.664 nan 8.250 nan 0.000 0.433 107 K N 1.984 122.524 120.400 0.232 0.000 2.371 107 K HA 0.272 4.598 4.320 0.010 0.000 0.251 107 K C -1.481 175.180 176.600 0.102 0.000 0.934 107 K CA -1.103 55.240 56.287 0.093 0.000 0.798 107 K CB 1.522 33.996 32.500 -0.044 0.000 1.204 107 K HN 0.498 nan 8.250 nan 0.000 0.427 108 H N 1.114 120.132 119.070 -0.087 0.000 2.472 108 H HA 0.483 5.044 4.556 0.009 0.000 0.338 108 H C -1.390 173.774 175.328 -0.273 0.000 1.133 108 H CA -0.738 55.214 56.048 -0.159 0.000 1.216 108 H CB 1.150 30.853 29.762 -0.099 0.000 1.497 108 H HN 0.196 nan 8.280 nan 0.000 0.500 109 V N 6.103 125.571 119.914 -0.743 0.000 2.448 109 V HA 0.184 4.310 4.120 0.010 0.000 0.295 109 V C 0.630 176.188 176.094 -0.894 0.000 1.025 109 V CA -0.822 60.956 62.300 -0.870 0.000 0.859 109 V CB 1.645 32.807 31.823 -1.101 0.000 0.988 109 V HN 0.838 nan 8.190 nan 0.000 0.431 110 N N 3.294 121.624 118.700 -0.616 0.000 2.176 110 N HA 0.022 4.768 4.740 0.010 0.000 0.187 110 N C 0.284 175.729 175.510 -0.109 0.000 1.043 110 N CA 1.026 53.882 53.050 -0.323 0.000 0.851 110 N CB 0.076 38.434 38.487 -0.214 0.000 1.018 110 N HN 0.859 nan 8.380 nan 0.000 0.436 111 N N -0.325 118.324 118.700 -0.085 0.000 2.494 111 N HA 0.292 5.038 4.740 0.010 0.000 0.270 111 N C -1.505 174.016 175.510 0.018 0.000 1.285 111 N CA -0.621 52.438 53.050 0.016 0.000 0.812 111 N CB 0.891 39.389 38.487 0.017 0.000 1.557 111 N HN -0.168 nan 8.380 nan 0.000 0.487 112 L N 0.961 122.224 121.223 0.067 0.000 2.326 112 L HA 0.353 4.699 4.340 0.010 0.000 0.278 112 L C 1.773 178.651 176.870 0.015 0.000 1.092 112 L CA 0.043 54.911 54.840 0.047 0.000 0.810 112 L CB 1.225 43.323 42.059 0.066 0.000 1.153 112 L HN 0.928 nan 8.230 nan 0.000 0.439 113 S N 0.771 116.470 115.700 -0.002 0.000 2.377 113 S HA 0.140 4.616 4.470 0.010 0.000 0.223 113 S C 0.894 175.492 174.600 -0.004 0.000 1.030 113 S CA 0.456 58.652 58.200 -0.008 0.000 0.970 113 S CB -0.205 62.985 63.200 -0.017 0.000 0.830 113 S HN 0.695 nan 8.310 nan 0.000 0.473 114 G N 0.286 109.083 108.800 -0.005 0.000 3.286 114 G HA2 0.500 4.466 3.960 0.010 0.000 0.166 114 G HA3 0.500 4.466 3.960 0.010 0.000 0.166 114 G C -0.006 174.896 174.900 0.002 0.000 1.155 114 G CA -0.346 44.752 45.100 -0.002 0.000 0.871 114 G HN 0.298 nan 8.290 nan 0.000 0.637 115 E N -0.567 119.636 120.200 0.005 0.000 2.474 115 E HA 0.217 4.573 4.350 0.010 0.000 0.194 115 E C 0.262 176.860 176.600 -0.003 0.000 1.041 115 E CA 0.371 56.783 56.400 0.021 0.000 0.874 115 E CB 0.479 30.212 29.700 0.055 0.000 0.914 115 E HN 0.360 nan 8.360 nan 0.000 0.498 116 S N -1.116 114.542 115.700 -0.070 0.000 2.588 116 S HA 0.526 5.002 4.470 0.010 0.000 0.269 116 S C -1.161 173.363 174.600 -0.127 0.000 1.157 116 S CA -0.974 57.112 58.200 -0.191 0.000 0.824 116 S CB 2.267 65.141 63.200 -0.545 0.000 1.126 116 S HN -0.061 nan 8.310 nan 0.000 0.464 117 V N 1.462 121.310 119.914 -0.110 0.000 2.735 117 V HA 0.888 5.014 4.120 0.010 0.000 0.310 117 V C -0.608 175.453 176.094 -0.056 0.000 1.061 117 V CA 0.065 62.337 62.300 -0.047 0.000 0.913 117 V CB 2.078 33.926 31.823 0.042 0.000 1.005 117 V HN 1.493 nan 8.190 nan 0.000 0.428 118 S N 7.226 122.900 115.700 -0.044 0.000 2.473 118 S HA 0.817 5.293 4.470 0.010 0.000 0.307 118 S C -1.174 173.420 174.600 -0.011 0.000 1.094 118 S CA -0.658 57.535 58.200 -0.013 0.000 1.070 118 S CB 1.241 64.425 63.200 -0.026 0.000 1.019 118 S HN 0.709 nan 8.310 nan 0.000 0.480 119 L N 2.650 123.886 121.223 0.021 0.000 2.381 119 L HA 0.586 4.932 4.340 0.010 0.000 0.268 119 L C -1.005 175.819 176.870 -0.076 0.000 0.997 119 L CA -0.814 53.980 54.840 -0.077 0.000 0.818 119 L CB 2.083 44.092 42.059 -0.084 0.000 1.310 119 L HN 0.656 nan 8.230 nan 0.000 0.416 120 D N 1.515 121.797 120.400 -0.198 0.000 2.441 120 D HA 0.282 4.928 4.640 0.010 0.000 0.231 120 D C -0.082 176.092 176.300 -0.210 0.000 1.073 120 D CA -0.289 53.651 54.000 -0.100 0.000 0.850 120 D CB 1.036 41.802 40.800 -0.057 0.000 1.062 120 D HN 0.251 nan 8.370 nan 0.000 0.524 121 F N 2.512 122.491 119.950 0.048 0.000 2.732 121 F HA 0.146 4.679 4.527 0.010 0.000 0.303 121 F C 1.227 177.045 175.800 0.032 0.000 1.110 121 F CA -0.282 57.740 58.000 0.037 0.000 1.355 121 F CB 0.157 39.183 39.000 0.043 0.000 1.081 121 F HN 0.217 nan 8.300 nan 0.000 0.565 122 K N 1.205 121.688 120.400 0.139 0.000 3.077 122 K HA -0.292 4.034 4.320 0.010 0.000 0.264 122 K C 0.094 176.752 176.600 0.096 0.000 1.008 122 K CA 1.056 57.396 56.287 0.088 0.000 0.740 122 K CB -2.191 30.338 32.500 0.048 0.000 1.273 122 K HN 0.685 nan 8.250 nan 0.000 0.477 123 E N -1.708 118.562 120.200 0.116 0.000 2.957 123 E HA -0.186 4.170 4.350 0.010 0.000 0.287 123 E C -0.192 176.456 176.600 0.080 0.000 0.976 123 E CA 0.635 57.089 56.400 0.091 0.000 0.907 123 E CB -0.421 29.319 29.700 0.065 0.000 1.456 123 E HN 0.284 nan 8.360 nan 0.000 0.421 124 K N 1.009 121.472 120.400 0.105 0.000 2.448 124 K HA 0.114 4.440 4.320 0.010 0.000 0.278 124 K C 0.738 177.360 176.600 0.035 0.000 1.009 124 K CA 0.747 57.079 56.287 0.075 0.000 0.995 124 K CB 0.672 33.234 32.500 0.103 0.000 0.917 124 K HN 0.244 nan 8.250 nan 0.000 0.481 125 G N 1.256 110.069 108.800 0.022 0.000 2.354 125 G HA2 0.436 4.402 3.960 0.010 0.000 0.266 125 G HA3 0.436 4.402 3.960 0.010 0.000 0.266 125 G C -0.605 174.290 174.900 -0.009 0.000 1.242 125 G CA -0.139 44.965 45.100 0.006 0.000 0.923 125 G HN 0.620 nan 8.290 nan 0.000 0.476 126 A N 2.516 125.321 122.820 -0.026 0.000 2.612 126 A HA 0.746 5.072 4.320 0.010 0.000 0.293 126 A C 0.576 178.114 177.584 -0.076 0.000 1.075 126 A CA -0.620 51.395 52.037 -0.035 0.000 0.680 126 A CB 1.308 20.271 19.000 -0.062 0.000 1.279 126 A HN 0.726 nan 8.150 nan 0.000 0.411 127 R N -0.786 119.643 120.500 -0.118 0.000 2.191 127 R HA 0.297 4.643 4.340 0.010 0.000 0.196 127 R C -0.839 175.204 176.300 -0.429 0.000 0.991 127 R CA 0.668 56.560 56.100 -0.346 0.000 1.075 127 R CB 0.204 30.145 30.300 -0.599 0.000 1.040 127 R HN 0.692 nan 8.270 nan 0.000 0.526 128 Y N 0.183 120.491 120.300 0.014 0.000 2.446 128 Y HA 0.507 5.073 4.550 0.027 0.000 0.345 128 Y C -0.439 175.483 175.900 0.037 0.000 0.984 128 Y CA -1.046 57.067 58.100 0.023 0.000 1.058 128 Y CB 1.929 40.419 38.460 0.049 0.000 1.220 128 Y HN -0.124 nan 8.280 nan 0.000 0.455 129 I N 3.180 123.854 120.570 0.174 0.000 2.439 129 I HA 0.360 4.536 4.170 0.010 0.000 0.285 129 I C -0.712 175.532 176.117 0.212 0.000 1.021 129 I CA -0.792 60.585 61.300 0.129 0.000 1.091 129 I CB 1.797 39.857 38.000 0.099 0.000 1.242 129 I HN 0.479 nan 8.210 nan 0.000 0.439 130 K N 5.730 126.276 120.400 0.243 0.000 2.221 130 K HA 0.681 5.007 4.320 0.010 0.000 0.258 130 K C -1.391 175.433 176.600 0.373 0.000 0.944 130 K CA -0.577 55.894 56.287 0.307 0.000 0.823 130 K CB 2.049 34.715 32.500 0.276 0.000 1.113 130 K HN 0.369 nan 8.250 nan 0.000 0.431 131 V N 4.683 124.894 119.914 0.495 0.000 2.347 131 V HA 0.327 4.453 4.120 0.010 0.000 0.280 131 V C -0.495 175.854 176.094 0.425 0.000 1.021 131 V CA -0.641 61.924 62.300 0.441 0.000 0.847 131 V CB 1.156 33.188 31.823 0.348 0.000 0.990 131 V HN 0.707 nan 8.190 nan 0.000 0.444 132 K N 5.556 126.192 120.400 0.393 0.000 2.502 132 K HA 0.573 4.899 4.320 0.010 0.000 0.254 132 K C -0.917 175.881 176.600 0.331 0.000 0.947 132 K CA -0.691 55.813 56.287 0.363 0.000 0.834 132 K CB 1.353 34.022 32.500 0.281 0.000 1.112 132 K HN 0.601 nan 8.250 nan 0.000 0.427 133 L N 5.903 127.292 121.223 0.277 0.000 2.453 133 L HA 0.095 4.441 4.340 0.010 0.000 0.272 133 L C 1.124 178.113 176.870 0.199 0.000 1.182 133 L CA -0.162 54.824 54.840 0.243 0.000 0.858 133 L CB 0.559 42.718 42.059 0.167 0.000 1.120 133 L HN 0.708 nan 8.230 nan 0.000 0.474 134 L N 1.547 122.874 121.223 0.174 0.000 2.567 134 L HA 0.084 4.430 4.340 0.010 0.000 0.225 134 L C 0.554 177.478 176.870 0.089 0.000 1.119 134 L CA 0.333 55.233 54.840 0.100 0.000 0.871 134 L CB -0.142 41.933 42.059 0.026 0.000 1.036 134 L HN 0.633 nan 8.230 nan 0.000 0.459 135 T N 0.289 114.906 114.554 0.106 0.000 2.733 135 T HA 0.249 4.605 4.350 0.010 0.000 0.294 135 T C 0.472 175.221 174.700 0.082 0.000 0.956 135 T CA -0.122 62.028 62.100 0.084 0.000 0.987 135 T CB 1.475 70.393 68.868 0.083 0.000 0.920 135 T HN -0.019 nan 8.240 nan 0.000 0.470 136 S N 1.848 117.590 115.700 0.070 0.000 2.593 136 S HA 0.495 4.971 4.470 0.010 0.000 0.269 136 S C 1.517 176.150 174.600 0.055 0.000 1.334 136 S CA 0.347 58.588 58.200 0.067 0.000 1.015 136 S CB 0.645 63.881 63.200 0.060 0.000 0.912 136 S HN 1.164 nan 8.310 nan 0.000 0.541 137 G N 0.077 108.907 108.800 0.051 0.000 2.143 137 G HA2 -0.201 3.765 3.960 0.010 0.000 0.249 137 G HA3 -0.201 3.765 3.960 0.010 0.000 0.249 137 G C -0.196 174.730 174.900 0.043 0.000 0.981 137 G CA 0.030 45.155 45.100 0.041 0.000 0.665 137 G HN 0.709 nan 8.290 nan 0.000 0.528 138 V N 1.174 121.117 119.914 0.049 0.000 2.444 138 V HA 0.500 4.626 4.120 0.010 0.000 0.294 138 V C -1.973 174.149 176.094 0.047 0.000 1.022 138 V CA -1.875 60.453 62.300 0.046 0.000 0.850 138 V CB 2.170 34.021 31.823 0.048 0.000 0.992 138 V HN 0.077 nan 8.190 nan 0.000 0.426 139 P HA 0.147 nan 4.420 nan 0.000 0.268 139 P C -0.781 176.526 177.300 0.013 0.000 1.205 139 P CA -0.267 62.879 63.100 0.077 0.000 0.771 139 P CB 0.566 32.379 31.700 0.187 0.000 0.858 140 L N 3.183 124.417 121.223 0.018 0.000 2.265 140 L HA 0.431 4.777 4.340 0.010 0.000 0.289 140 L C -0.542 176.293 176.870 -0.057 0.000 1.033 140 L CA 0.383 55.206 54.840 -0.028 0.000 0.814 140 L CB 0.428 42.495 42.059 0.013 0.000 1.203 140 L HN 0.190 nan 8.230 nan 0.000 0.423 141 S N 6.115 121.730 115.700 -0.142 0.000 2.519 141 S HA 0.724 5.200 4.470 0.010 0.000 0.309 141 S C -0.773 173.734 174.600 -0.155 0.000 1.100 141 S CA -0.503 57.612 58.200 -0.141 0.000 1.059 141 S CB 1.151 64.208 63.200 -0.237 0.000 1.008 141 S HN 0.516 nan 8.310 nan 0.000 0.478 142 L N 2.319 123.436 121.223 -0.178 0.000 2.356 142 L HA 0.566 4.912 4.340 0.010 0.000 0.277 142 L C 1.078 177.851 176.870 -0.163 0.000 0.996 142 L CA -0.771 53.924 54.840 -0.241 0.000 0.822 142 L CB 1.665 43.429 42.059 -0.491 0.000 1.256 142 L HN 0.790 nan 8.230 nan 0.000 0.413 143 A N 2.343 125.111 122.820 -0.087 0.000 1.929 143 A HA 0.043 4.369 4.320 0.010 0.000 0.216 143 A C 0.578 178.106 177.584 -0.094 0.000 1.176 143 A CA 1.361 53.362 52.037 -0.059 0.000 0.628 143 A CB 0.040 19.036 19.000 -0.007 0.000 0.816 143 A HN 0.742 nan 8.150 nan 0.000 0.444 144 E N -2.784 117.369 120.200 -0.078 0.000 2.401 144 E HA 0.486 4.842 4.350 0.010 0.000 0.283 144 E C -2.015 174.599 176.600 0.024 0.000 1.053 144 E CA -0.301 56.053 56.400 -0.076 0.000 0.842 144 E CB 1.660 31.234 29.700 -0.210 0.000 1.222 144 E HN 0.024 nan 8.360 nan 0.000 0.429 145 V N 3.310 123.212 119.914 -0.020 0.000 2.443 145 V HA 0.486 4.612 4.120 0.010 0.000 0.293 145 V C -0.657 175.530 176.094 0.155 0.000 1.021 145 V CA -0.679 61.661 62.300 0.066 0.000 0.848 145 V CB 1.684 33.453 31.823 -0.089 0.000 0.998 145 V HN 0.600 nan 8.190 nan 0.000 0.424 146 E N 3.302 123.626 120.200 0.207 0.000 2.183 146 E HA 0.743 5.099 4.350 0.010 0.000 0.271 146 E C -1.370 175.206 176.600 -0.040 0.000 0.919 146 E CA -0.687 55.750 56.400 0.061 0.000 0.781 146 E CB 2.800 32.621 29.700 0.203 0.000 1.140 146 E HN 0.425 nan 8.360 nan 0.000 0.402 147 V N 3.668 123.381 119.914 -0.335 0.000 2.638 147 V HA 0.457 4.583 4.120 0.010 0.000 0.306 147 V C -1.094 174.662 176.094 -0.562 0.000 1.052 147 V CA -0.791 61.377 62.300 -0.219 0.000 0.885 147 V CB 0.824 32.622 31.823 -0.041 0.000 0.999 147 V HN 0.533 nan 8.190 nan 0.000 0.424 148 F N 2.535 122.552 119.950 0.111 0.000 2.561 148 F HA 0.596 5.127 4.527 0.006 0.000 0.321 148 F C 1.254 177.102 175.800 0.080 0.000 1.065 148 F CA -0.937 57.116 58.000 0.088 0.000 0.934 148 F CB 2.091 41.139 39.000 0.081 0.000 1.215 148 F HN 0.282 nan 8.300 nan 0.000 0.471 149 R N -0.079 120.557 120.500 0.226 0.000 2.236 149 R HA 0.019 4.365 4.340 0.010 0.000 0.208 149 R C -0.258 176.122 176.300 0.133 0.000 1.036 149 R CA 0.727 56.912 56.100 0.142 0.000 1.001 149 R CB 0.013 30.375 30.300 0.102 0.000 0.896 149 R HN 0.772 nan 8.270 nan 0.000 0.464 150 E N -1.185 119.106 120.200 0.152 0.000 2.446 150 E HA 0.755 5.111 4.350 0.010 0.000 0.267 150 E C -0.716 175.949 176.600 0.108 0.000 0.955 150 E CA -0.748 55.718 56.400 0.111 0.000 0.842 150 E CB 1.028 30.772 29.700 0.073 0.000 1.504 150 E HN -0.025 nan 8.360 nan 0.000 0.438 151 S N 0.000 115.738 115.700 0.063 0.000 2.498 151 S HA 0.000 4.476 4.470 0.010 0.000 0.327 151 S CA 0.000 nan 58.200 nan 0.000 1.107 151 S CB 0.000 nan 63.200 nan 0.000 0.593 151 S HN 0.000 nan 8.310 nan 0.000 0.517