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 1ol6_1_A DATA FIRST_RESID 128 DATA SEQUENCE WALEDFEIGR PLGKXKFGNV YLAREKQSKF ILALKVLFKA QLEKAXXEHQ DATA SEQUENCE LRREVEIQSH LRHPNILRLY GYFHDATRVY LILEYAPLGT VYRELQKLSK DATA SEQUENCE FDEQRTATYI TELANALSYC HSKRVIHRDI KPENLLLGSA GELKIANFGW DATA SEQUENCE SVHXXXXXXX XXXXTLDYLP PEMIEGXMHD EKVDLWSLGV LCYEFLVGKP DATA SEQUENCE PFEANTYQET YKRISRVEFT FPDFVTEGAR DLISRLLKHN PSQRPMLREV DATA SEQUENCE LEHPWITANS S 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 128 W HA 0.000 nan 4.660 nan 0.000 0.303 128 W C 0.000 176.191 176.519 -0.547 0.000 1.175 128 W CA 0.000 57.134 57.345 -0.352 0.000 1.226 128 W CB 0.000 29.224 29.460 -0.393 0.000 1.126 129 A N 2.288 124.937 122.820 -0.284 0.000 2.486 129 A HA 0.583 4.903 4.320 0.000 0.000 0.300 129 A C -0.030 177.503 177.584 -0.085 0.000 1.048 129 A CA -0.587 51.323 52.037 -0.212 0.000 0.696 129 A CB 1.785 20.764 19.000 -0.036 0.000 1.278 129 A HN 0.638 nan 8.150 nan 0.000 0.405 130 L N 1.814 123.153 121.223 0.194 0.000 2.137 130 L HA -0.134 4.206 4.340 0.000 0.000 0.213 130 L C 2.527 179.558 176.870 0.269 0.000 1.085 130 L CA 3.323 58.386 54.840 0.372 0.000 0.760 130 L CB -0.498 41.750 42.059 0.315 0.000 0.893 130 L HN 1.015 nan 8.230 nan 0.000 0.434 131 E N -1.314 118.970 120.200 0.140 0.000 2.333 131 E HA -0.195 4.155 4.350 0.000 0.000 0.198 131 E C 1.561 178.178 176.600 0.028 0.000 1.007 131 E CA 1.356 57.801 56.400 0.075 0.000 0.845 131 E CB -0.769 28.950 29.700 0.032 0.000 0.766 131 E HN 0.640 nan 8.360 nan 0.000 0.507 132 D N -1.167 119.231 120.400 -0.004 0.000 2.324 132 D HA 0.201 4.841 4.640 0.000 0.000 0.235 132 D C -0.746 175.151 176.300 -0.671 0.000 1.095 132 D CA 0.229 54.053 54.000 -0.294 0.000 0.871 132 D CB -0.121 40.470 40.800 -0.348 0.000 0.906 132 D HN 0.429 nan 8.370 nan 0.000 0.522 133 F N 0.103 120.072 119.950 0.033 0.000 2.619 133 F HA 0.281 4.808 4.527 0.000 0.000 0.308 133 F C 0.290 176.104 175.800 0.023 0.000 1.097 133 F CA -1.100 56.922 58.000 0.037 0.000 0.953 133 F CB 1.585 40.616 39.000 0.051 0.000 1.287 133 F HN -0.398 nan 8.300 nan 0.000 0.446 134 E N 2.670 122.985 120.200 0.192 0.000 2.174 134 E HA 0.443 4.793 4.350 0.000 0.000 0.282 134 E C -0.818 175.841 176.600 0.098 0.000 0.992 134 E CA -0.709 55.753 56.400 0.104 0.000 0.803 134 E CB 1.375 31.110 29.700 0.057 0.000 1.090 134 E HN 0.247 nan 8.360 nan 0.000 0.396 135 I N 2.571 123.174 120.570 0.056 0.000 2.428 135 I HA 0.297 4.467 4.170 0.000 0.000 0.289 135 I C 0.941 177.071 176.117 0.022 0.000 1.019 135 I CA 0.008 61.319 61.300 0.019 0.000 1.351 135 I CB 0.711 38.675 38.000 -0.060 0.000 1.412 135 I HN 0.576 nan 8.210 nan 0.000 0.513 136 G N 5.808 114.631 108.800 0.039 0.000 3.107 136 G HA2 0.547 4.507 3.960 0.000 0.000 0.232 136 G HA3 0.547 4.507 3.960 0.000 0.000 0.232 136 G C -0.236 174.719 174.900 0.092 0.000 1.339 136 G CA -0.914 44.209 45.100 0.038 0.000 1.033 136 G HN 0.674 nan 8.290 nan 0.000 0.567 137 R N -0.481 120.057 120.500 0.064 0.000 2.694 137 R HA 0.309 4.649 4.340 0.000 0.000 0.268 137 R C -2.652 173.710 176.300 0.102 0.000 1.061 137 R CA -0.728 55.422 56.100 0.082 0.000 1.133 137 R CB -0.065 30.259 30.300 0.040 0.000 1.020 137 R HN 0.070 nan 8.270 nan 0.000 0.475 138 P HA 0.029 nan 4.420 nan 0.000 0.271 138 P C -0.211 177.042 177.300 -0.079 0.000 1.216 138 P CA 0.017 63.064 63.100 -0.089 0.000 0.776 138 P CB 0.711 32.336 31.700 -0.124 0.000 0.881 139 L N 1.536 122.688 121.223 -0.119 0.000 2.556 139 L HA 0.427 4.767 4.340 0.000 0.000 0.226 139 L C 1.114 177.951 176.870 -0.054 0.000 1.089 139 L CA 0.275 55.096 54.840 -0.032 0.000 0.864 139 L CB -0.032 42.046 42.059 0.030 0.000 1.067 139 L HN 0.596 nan 8.230 nan 0.000 0.477 140 G N -0.572 108.152 108.800 -0.127 0.000 2.337 140 G HA2 0.472 4.432 3.960 0.000 0.000 0.298 140 G HA3 0.472 4.432 3.960 0.000 0.000 0.298 140 G C -1.621 173.187 174.900 -0.153 0.000 1.335 140 G CA -0.029 45.006 45.100 -0.107 0.000 0.875 140 G HN 0.063 nan 8.290 nan 0.000 0.579 144 F N 2.151 122.096 119.950 -0.007 0.000 2.714 144 F HA 0.375 4.902 4.527 0.000 0.000 0.294 144 F C 1.667 177.467 175.800 -0.000 0.000 1.120 144 F CA -0.128 57.871 58.000 -0.001 0.000 1.398 144 F CB 0.372 39.370 39.000 -0.004 0.000 1.120 144 F HN 0.388 nan 8.300 nan 0.000 0.589 145 G N 1.552 110.357 108.800 0.009 0.000 2.404 145 G HA2 0.320 4.280 3.960 0.000 0.000 0.289 145 G HA3 0.320 4.280 3.960 0.000 0.000 0.289 145 G C -0.353 174.526 174.900 -0.034 0.000 1.074 145 G CA 0.109 45.221 45.100 0.020 0.000 1.210 145 G HN 0.493 nan 8.290 nan 0.000 0.434 146 N N 2.024 120.730 118.700 0.009 0.000 2.469 146 N HA 0.530 5.270 4.740 0.000 0.000 0.253 146 N C -0.557 174.815 175.510 -0.231 0.000 0.970 146 N CA -0.603 52.359 53.050 -0.147 0.000 0.940 146 N CB 1.930 40.464 38.487 0.079 0.000 1.128 146 N HN 0.382 nan 8.380 nan 0.000 0.503 147 V N 2.724 122.424 119.914 -0.356 0.000 2.394 147 V HA 0.572 4.692 4.120 0.000 0.000 0.282 147 V C -1.028 174.832 176.094 -0.391 0.000 1.031 147 V CA -0.464 61.718 62.300 -0.197 0.000 0.881 147 V CB 0.097 31.871 31.823 -0.082 0.000 0.982 147 V HN 0.767 nan 8.190 nan 0.000 0.451 148 Y N 3.665 123.961 120.300 -0.007 0.000 2.485 148 Y HA 0.612 5.162 4.550 -0.000 0.000 0.345 148 Y C -0.144 175.735 175.900 -0.035 0.000 0.998 148 Y CA -1.275 56.816 58.100 -0.014 0.000 1.059 148 Y CB 1.628 40.078 38.460 -0.016 0.000 1.234 148 Y HN 0.501 nan 8.280 nan 0.000 0.461 149 L N 2.609 123.882 121.223 0.083 0.000 2.367 149 L HA 0.726 5.066 4.340 0.000 0.000 0.275 149 L C -0.255 176.600 176.870 -0.026 0.000 1.129 149 L CA 0.178 54.973 54.840 -0.076 0.000 0.839 149 L CB -0.120 41.831 42.059 -0.180 0.000 1.133 149 L HN 0.778 nan 8.230 nan 0.000 0.453 150 A N 3.515 126.303 122.820 -0.053 0.000 2.569 150 A HA 1.035 5.355 4.320 0.000 0.000 0.290 150 A C -0.850 176.752 177.584 0.031 0.000 1.136 150 A CA -0.256 51.795 52.037 0.023 0.000 0.710 150 A CB 1.463 20.498 19.000 0.057 0.000 1.303 150 A HN 0.933 nan 8.150 nan 0.000 0.413 151 R N 0.831 121.397 120.500 0.111 0.000 2.533 151 R HA 0.666 5.006 4.340 0.000 0.000 0.288 151 R C -0.571 175.833 176.300 0.173 0.000 1.039 151 R CA -0.152 56.006 56.100 0.097 0.000 0.909 151 R CB 0.744 31.052 30.300 0.014 0.000 1.195 151 R HN 0.986 nan 8.270 nan 0.000 0.438 152 E N 2.169 122.484 120.200 0.192 0.000 2.383 152 E HA 0.107 4.457 4.350 0.000 0.000 0.257 152 E C 1.175 177.760 176.600 -0.025 0.000 1.079 152 E CA 0.658 57.064 56.400 0.011 0.000 0.934 152 E CB 0.750 30.474 29.700 0.040 0.000 0.978 152 E HN 0.778 nan 8.360 nan 0.000 0.462 153 K N 3.180 123.532 120.400 -0.080 0.000 2.520 153 K HA -0.229 4.091 4.320 0.000 0.000 0.197 153 K C 1.799 178.372 176.600 -0.045 0.000 1.044 153 K CA 2.155 58.413 56.287 -0.049 0.000 0.938 153 K CB -1.001 31.464 32.500 -0.059 0.000 0.767 153 K HN 0.738 nan 8.250 nan 0.000 0.481 154 Q N -0.470 119.299 119.800 -0.051 0.000 2.349 154 Q HA 0.161 4.501 4.340 0.000 0.000 0.209 154 Q C 1.953 177.954 176.000 0.002 0.000 0.920 154 Q CA 1.478 57.262 55.803 -0.033 0.000 0.901 154 Q CB 0.076 28.784 28.738 -0.049 0.000 1.021 154 Q HN 1.142 nan 8.270 nan 0.000 0.519 155 S N -3.271 112.450 115.700 0.036 0.000 3.031 155 S HA 0.462 4.932 4.470 0.000 0.000 0.253 155 S C 0.869 175.527 174.600 0.098 0.000 0.996 155 S CA 1.225 59.464 58.200 0.066 0.000 1.098 155 S CB 0.075 63.321 63.200 0.077 0.000 1.042 155 S HN 1.499 nan 8.310 nan 0.000 0.593 156 K N 0.225 120.665 120.400 0.066 0.000 3.130 156 K HA -0.233 4.087 4.320 0.000 0.000 0.282 156 K C -0.178 176.450 176.600 0.046 0.000 1.145 156 K CA 1.383 57.696 56.287 0.042 0.000 0.831 156 K CB -2.932 29.580 32.500 0.020 0.000 1.226 156 K HN 0.797 nan 8.250 nan 0.000 0.478 157 F N 0.448 120.401 119.950 0.006 0.000 2.506 157 F HA 0.486 5.013 4.527 -0.000 0.000 0.371 157 F C 0.873 176.694 175.800 0.034 0.000 1.078 157 F CA -1.132 56.874 58.000 0.011 0.000 1.195 157 F CB 0.534 39.523 39.000 -0.019 0.000 1.099 157 F HN 0.314 nan 8.300 nan 0.000 0.548 158 I N 7.712 127.865 120.570 -0.695 0.000 2.471 158 I HA 0.197 4.367 4.170 0.000 0.000 0.286 158 I C -0.519 175.408 176.117 -0.316 0.000 1.079 158 I CA -0.212 60.830 61.300 -0.431 0.000 1.398 158 I CB 0.478 38.236 38.000 -0.403 0.000 1.403 158 I HN 0.517 nan 8.210 nan 0.000 0.530 159 L N 4.967 126.163 121.223 -0.046 0.000 2.654 159 L HA 0.947 5.287 4.340 0.000 0.000 0.257 159 L C -0.845 176.082 176.870 0.096 0.000 1.093 159 L CA -0.902 54.048 54.840 0.183 0.000 0.903 159 L CB 1.330 43.593 42.059 0.341 0.000 1.520 159 L HN 0.436 nan 8.230 nan 0.000 0.402 160 A N 0.667 123.595 122.820 0.179 0.000 2.330 160 A HA 0.848 5.168 4.320 0.000 0.000 0.327 160 A C -1.275 176.349 177.584 0.067 0.000 1.155 160 A CA -0.374 51.736 52.037 0.122 0.000 0.803 160 A CB 1.156 20.269 19.000 0.188 0.000 1.208 160 A HN 0.712 nan 8.150 nan 0.000 0.477 161 L N 1.990 123.239 121.223 0.044 0.000 2.298 161 L HA 0.450 4.790 4.340 0.000 0.000 0.284 161 L C 0.065 176.973 176.870 0.062 0.000 1.013 161 L CA -0.107 54.725 54.840 -0.012 0.000 0.824 161 L CB 1.282 43.298 42.059 -0.072 0.000 1.221 161 L HN 0.717 nan 8.230 nan 0.000 0.418 162 K N 3.904 124.312 120.400 0.013 0.000 2.211 162 K HA 0.595 4.915 4.320 0.000 0.000 0.275 162 K C -1.335 175.278 176.600 0.022 0.000 1.024 162 K CA -0.573 55.734 56.287 0.033 0.000 0.887 162 K CB 1.079 33.587 32.500 0.013 0.000 1.084 162 K HN 0.437 nan 8.250 nan 0.000 0.463 163 V N 6.270 126.241 119.914 0.096 0.000 2.435 163 V HA 0.420 4.540 4.120 0.000 0.000 0.290 163 V C -0.359 175.790 176.094 0.092 0.000 1.030 163 V CA -0.857 61.486 62.300 0.072 0.000 0.881 163 V CB 1.282 33.197 31.823 0.153 0.000 0.983 163 V HN 0.677 nan 8.190 nan 0.000 0.445 164 L N 4.489 125.740 121.223 0.047 0.000 2.385 164 L HA 0.700 5.040 4.340 0.000 0.000 0.273 164 L C -0.118 176.749 176.870 -0.004 0.000 0.990 164 L CA -0.489 54.399 54.840 0.081 0.000 0.821 164 L CB 1.729 43.812 42.059 0.039 0.000 1.279 164 L HN 0.688 nan 8.230 nan 0.000 0.412 165 F N 1.673 121.619 119.950 -0.005 0.000 2.424 165 F HA 0.333 4.860 4.527 0.000 0.000 0.356 165 F C 1.095 176.792 175.800 -0.172 0.000 1.110 165 F CA -0.719 57.250 58.000 -0.053 0.000 1.161 165 F CB 0.285 39.296 39.000 0.018 0.000 1.115 165 F HN 0.757 nan 8.300 nan 0.000 0.507 166 K N 2.804 123.132 120.400 -0.119 0.000 2.063 166 K HA -0.093 4.227 4.320 0.000 0.000 0.208 166 K C 2.662 179.174 176.600 -0.146 0.000 1.048 166 K CA 1.533 57.740 56.287 -0.134 0.000 0.928 166 K CB -0.231 32.225 32.500 -0.075 0.000 0.713 166 K HN 0.796 nan 8.250 nan 0.000 0.442 167 A N 1.478 124.239 122.820 -0.098 0.000 1.892 167 A HA -0.287 4.033 4.320 0.000 0.000 0.218 167 A C 2.377 179.896 177.584 -0.108 0.000 1.188 167 A CA 2.560 54.552 52.037 -0.076 0.000 0.631 167 A CB -1.178 17.802 19.000 -0.034 0.000 0.822 167 A HN 0.477 nan 8.150 nan 0.000 0.447 168 Q N -0.617 119.093 119.800 -0.150 0.000 2.378 168 Q HA 0.320 4.660 4.340 0.000 0.000 0.205 168 Q C 1.957 177.648 176.000 -0.514 0.000 0.954 168 Q CA 1.210 56.900 55.803 -0.188 0.000 0.901 168 Q CB -0.826 27.916 28.738 0.007 0.000 0.981 168 Q HN 0.734 nan 8.270 nan 0.000 0.483 169 L N -0.479 120.410 121.223 -0.557 0.000 2.162 169 L HA 0.016 4.356 4.340 0.000 0.000 0.205 169 L C 3.077 179.785 176.870 -0.270 0.000 1.086 169 L CA 1.338 55.847 54.840 -0.551 0.000 0.778 169 L CB -0.281 41.522 42.059 -0.428 0.000 0.928 169 L HN 0.610 nan 8.230 nan 0.000 0.446 170 E N 0.962 121.050 120.200 -0.188 0.000 2.021 170 E HA -0.170 4.180 4.350 0.000 0.000 0.189 170 E C 2.414 178.963 176.600 -0.084 0.000 0.980 170 E CA 1.531 57.864 56.400 -0.112 0.000 0.803 170 E CB -0.926 28.724 29.700 -0.083 0.000 0.766 170 E HN 0.392 nan 8.360 nan 0.000 0.449 171 K N 0.293 120.648 120.400 -0.075 0.000 2.184 171 K HA 0.118 4.438 4.320 0.000 0.000 0.210 171 K C 1.690 178.280 176.600 -0.017 0.000 1.048 171 K CA 2.029 58.294 56.287 -0.036 0.000 0.931 171 K CB -1.308 31.180 32.500 -0.019 0.000 0.718 171 K HN 1.147 nan 8.250 nan 0.000 0.465 176 H N 0.627 119.647 119.070 -0.083 0.000 2.544 176 H HA 0.295 4.851 4.556 0.000 0.000 0.269 176 H C 2.044 177.317 175.328 -0.092 0.000 0.970 176 H CA 1.687 57.688 56.048 -0.078 0.000 1.219 176 H CB -0.716 29.008 29.762 -0.064 0.000 1.421 176 H HN 0.326 nan 8.280 nan 0.000 0.555 177 Q N 0.415 120.151 119.800 -0.106 0.000 2.297 177 Q HA 0.088 4.428 4.340 0.000 0.000 0.208 177 Q C 2.406 178.344 176.000 -0.104 0.000 0.981 177 Q CA 1.728 57.453 55.803 -0.130 0.000 0.876 177 Q CB -0.567 28.077 28.738 -0.158 0.000 0.921 177 Q HN 0.778 nan 8.270 nan 0.000 0.446 178 L N -0.577 120.589 121.223 -0.096 0.000 2.202 178 L HA 0.202 4.542 4.340 0.000 0.000 0.205 178 L C 2.776 179.567 176.870 -0.132 0.000 1.083 178 L CA 1.988 56.768 54.840 -0.100 0.000 0.790 178 L CB -0.534 41.460 42.059 -0.109 0.000 0.942 178 L HN 0.394 nan 8.230 nan 0.000 0.452 179 R N 0.354 120.779 120.500 -0.125 0.000 2.073 179 R HA -0.104 4.236 4.340 0.000 0.000 0.234 179 R C 2.441 178.680 176.300 -0.102 0.000 1.134 179 R CA 2.435 58.457 56.100 -0.130 0.000 0.952 179 R CB -1.991 28.261 30.300 -0.080 0.000 0.850 179 R HN 0.540 nan 8.270 nan 0.000 0.433 180 R N 1.339 121.794 120.500 -0.076 0.000 2.159 180 R HA -0.278 4.062 4.340 0.000 0.000 0.249 180 R C 2.287 178.558 176.300 -0.047 0.000 1.136 180 R CA 2.326 58.396 56.100 -0.050 0.000 0.951 180 R CB -1.482 28.781 30.300 -0.062 0.000 0.876 180 R HN 0.866 nan 8.270 nan 0.000 0.440 181 E N -0.181 119.984 120.200 -0.057 0.000 1.997 181 E HA -0.138 4.212 4.350 0.000 0.000 0.201 181 E C 2.225 178.763 176.600 -0.103 0.000 1.011 181 E CA 1.418 57.795 56.400 -0.038 0.000 0.847 181 E CB -0.564 29.119 29.700 -0.028 0.000 0.787 181 E HN 0.251 nan 8.360 nan 0.000 0.472 182 V N 1.579 121.395 119.914 -0.163 0.000 2.251 182 V HA -0.400 3.720 4.120 0.000 0.000 0.259 182 V C 2.709 178.657 176.094 -0.243 0.000 1.078 182 V CA 3.018 65.178 62.300 -0.233 0.000 1.072 182 V CB -1.593 29.974 31.823 -0.425 0.000 0.681 182 V HN 0.612 nan 8.190 nan 0.000 0.454 183 E N -0.307 119.771 120.200 -0.204 0.000 2.023 183 E HA -0.258 4.092 4.350 0.000 0.000 0.196 183 E C 1.907 178.318 176.600 -0.315 0.000 1.003 183 E CA 2.060 58.325 56.400 -0.225 0.000 0.809 183 E CB -0.668 29.022 29.700 -0.017 0.000 0.755 183 E HN 0.671 nan 8.360 nan 0.000 0.449 184 I N 0.126 120.613 120.570 -0.138 0.000 2.076 184 I HA -0.323 3.847 4.170 0.000 0.000 0.237 184 I C 3.133 179.086 176.117 -0.273 0.000 1.059 184 I CA 2.086 63.309 61.300 -0.128 0.000 1.317 184 I CB -0.412 37.535 38.000 -0.089 0.000 1.037 184 I HN 0.365 nan 8.210 nan 0.000 0.398 185 Q N 0.264 119.862 119.800 -0.336 0.000 2.096 185 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 185 Q C 2.399 178.248 176.000 -0.253 0.000 0.982 185 Q CA 2.145 57.708 55.803 -0.401 0.000 0.850 185 Q CB -0.098 28.491 28.738 -0.249 0.000 0.901 185 Q HN 0.425 nan 8.270 nan 0.000 0.422 186 S N -0.362 115.185 115.700 -0.255 0.000 2.368 186 S HA -0.258 4.212 4.470 0.000 0.000 0.226 186 S C 1.480 176.040 174.600 -0.067 0.000 1.044 186 S CA 1.989 60.080 58.200 -0.181 0.000 1.062 186 S CB -0.356 62.680 63.200 -0.274 0.000 0.931 186 S HN 0.624 nan 8.310 nan 0.000 0.440 187 H N 0.014 119.085 119.070 0.002 0.000 2.495 187 H HA 0.255 4.811 4.556 0.000 0.000 0.287 187 H C 0.614 175.965 175.328 0.039 0.000 1.033 187 H CA -0.017 56.046 56.048 0.026 0.000 1.307 187 H CB -0.097 29.684 29.762 0.032 0.000 1.401 187 H HN 0.293 nan 8.280 nan 0.000 0.555 188 L N 1.019 122.294 121.223 0.087 0.000 2.464 188 L HA 0.398 4.738 4.340 0.000 0.000 0.264 188 L C 0.949 177.932 176.870 0.187 0.000 1.199 188 L CA -0.076 54.864 54.840 0.166 0.000 0.818 188 L CB 0.481 42.528 42.059 -0.019 0.000 1.102 188 L HN 0.326 nan 8.230 nan 0.000 0.473 189 R N 2.096 122.756 120.500 0.268 0.000 2.985 189 R HA 0.331 4.671 4.340 0.000 0.000 0.259 189 R C -1.395 174.719 176.300 -0.312 0.000 1.815 189 R CA -0.685 55.413 56.100 -0.003 0.000 1.278 189 R CB 0.264 30.592 30.300 0.046 0.000 1.403 189 R HN 0.759 nan 8.270 nan 0.000 0.534 190 H N 2.883 121.749 119.070 -0.340 0.000 2.877 190 H HA 0.392 4.948 4.556 0.000 0.000 0.347 190 H C -2.471 172.765 175.328 -0.154 0.000 1.042 190 H CA -1.942 53.862 56.048 -0.408 0.000 1.276 190 H CB 3.017 32.478 29.762 -0.501 0.000 1.681 190 H HN 0.158 nan 8.280 nan 0.000 0.521 191 P HA -0.140 nan 4.420 nan 0.000 0.219 191 P C 0.059 177.417 177.300 0.097 0.000 1.145 191 P CA 1.592 64.656 63.100 -0.060 0.000 0.813 191 P CB 0.197 31.801 31.700 -0.159 0.000 0.771 192 N N -1.564 117.344 118.700 0.347 0.000 2.251 192 N HA 0.209 4.949 4.740 0.000 0.000 0.217 192 N C -0.115 175.497 175.510 0.170 0.000 1.124 192 N CA -0.134 53.065 53.050 0.247 0.000 0.843 192 N CB 0.273 38.902 38.487 0.235 0.000 1.024 192 N HN 0.134 nan 8.380 nan 0.000 0.501 193 I N 1.155 121.836 120.570 0.185 0.000 2.499 193 I HA 0.193 4.363 4.170 0.000 0.000 0.288 193 I C -0.900 175.303 176.117 0.144 0.000 1.048 193 I CA -1.070 60.356 61.300 0.210 0.000 1.062 193 I CB 2.339 40.485 38.000 0.243 0.000 1.238 193 I HN -0.085 nan 8.210 nan 0.000 0.426 194 L N 7.029 128.353 121.223 0.168 0.000 2.500 194 L HA 0.186 4.526 4.340 0.000 0.000 0.272 194 L C 0.637 177.509 176.870 0.003 0.000 1.149 194 L CA 0.440 55.331 54.840 0.085 0.000 0.897 194 L CB -0.075 42.048 42.059 0.108 0.000 1.178 194 L HN 0.489 nan 8.230 nan 0.000 0.473 195 R N 3.951 124.377 120.500 -0.123 0.000 2.537 195 R HA 0.160 4.500 4.340 0.000 0.000 0.280 195 R C -0.683 175.361 176.300 -0.427 0.000 1.058 195 R CA -0.425 55.482 56.100 -0.322 0.000 1.057 195 R CB 0.548 30.504 30.300 -0.573 0.000 0.973 195 R HN 0.500 nan 8.270 nan 0.000 0.438 196 L N 5.147 126.180 121.223 -0.317 0.000 2.435 196 L HA 0.190 4.530 4.340 0.000 0.000 0.253 196 L C -0.125 176.671 176.870 -0.123 0.000 1.087 196 L CA -0.143 54.580 54.840 -0.195 0.000 0.950 196 L CB 0.401 42.403 42.059 -0.096 0.000 1.304 196 L HN 0.610 nan 8.230 nan 0.000 0.453 197 Y N 2.901 123.234 120.300 0.054 0.000 2.298 197 Y HA 0.122 4.672 4.550 -0.000 0.000 0.287 197 Y C 1.619 177.560 175.900 0.069 0.000 1.164 197 Y CA 0.855 58.990 58.100 0.059 0.000 1.229 197 Y CB -0.007 38.468 38.460 0.026 0.000 0.977 197 Y HN 0.658 nan 8.280 nan 0.000 0.538 198 G N -1.842 107.056 108.800 0.163 0.000 2.323 198 G HA2 0.374 4.334 3.960 0.000 0.000 0.291 198 G HA3 0.374 4.334 3.960 0.000 0.000 0.291 198 G C -2.031 173.013 174.900 0.239 0.000 1.278 198 G CA -0.441 44.780 45.100 0.202 0.000 0.860 198 G HN 0.177 nan 8.290 nan 0.000 0.504 199 Y N -1.525 118.883 120.300 0.180 0.000 2.741 199 Y HA 0.806 5.356 4.550 -0.000 0.000 0.339 199 Y C -1.305 174.842 175.900 0.412 0.000 1.226 199 Y CA -1.624 56.570 58.100 0.156 0.000 1.072 199 Y CB 1.002 39.480 38.460 0.029 0.000 1.331 199 Y HN 1.674 nan 8.280 nan 0.000 0.453 200 F N -2.170 117.834 119.950 0.091 0.000 2.817 200 F HA 0.918 5.445 4.527 0.000 0.000 0.317 200 F C -0.723 175.171 175.800 0.156 0.000 1.168 200 F CA -0.584 57.425 58.000 0.015 0.000 0.911 200 F CB 0.566 39.640 39.000 0.124 0.000 1.337 200 F HN 1.189 nan 8.300 nan 0.000 0.464 201 H N -1.767 117.467 119.070 0.273 0.000 2.946 201 H HA 0.900 5.456 4.556 0.000 0.000 0.365 201 H C -1.544 173.900 175.328 0.193 0.000 1.197 201 H CA -0.412 55.726 56.048 0.149 0.000 1.131 201 H CB 0.987 30.831 29.762 0.138 0.000 1.849 201 H HN 1.426 nan 8.280 nan 0.000 0.555 202 D N -1.074 119.395 120.400 0.115 0.000 2.801 202 D HA 0.745 5.385 4.640 0.000 0.000 0.277 202 D C 1.633 177.972 176.300 0.066 0.000 1.125 202 D CA 0.441 54.508 54.000 0.111 0.000 1.102 202 D CB 0.515 41.383 40.800 0.112 0.000 1.400 202 D HN 1.300 nan 8.370 nan 0.000 0.601 203 A N -1.692 121.161 122.820 0.055 0.000 1.858 203 A HA 0.331 4.651 4.320 0.000 0.000 0.216 203 A C 2.280 179.877 177.584 0.023 0.000 1.190 203 A CA 3.964 56.022 52.037 0.036 0.000 0.617 203 A CB -1.040 17.980 19.000 0.032 0.000 0.827 203 A HN 1.570 nan 8.150 nan 0.000 0.443 204 T N -1.398 113.168 114.554 0.020 0.000 3.043 204 T HA 0.322 4.672 4.350 0.000 0.000 0.272 204 T C 0.621 175.320 174.700 -0.002 0.000 0.990 204 T CA -0.373 61.730 62.100 0.005 0.000 0.897 204 T CB 0.215 69.087 68.868 0.007 0.000 1.111 204 T HN 0.442 nan 8.240 nan 0.000 0.529 205 R N 1.228 121.730 120.500 0.004 0.000 2.439 205 R HA 0.691 5.031 4.340 0.000 0.000 0.310 205 R C -1.557 174.713 176.300 -0.051 0.000 0.955 205 R CA -0.715 55.375 56.100 -0.016 0.000 0.853 205 R CB 1.955 32.251 30.300 -0.006 0.000 1.171 205 R HN -0.010 nan 8.270 nan 0.000 0.449 206 V N 2.444 122.311 119.914 -0.078 0.000 2.472 206 V HA 0.502 4.622 4.120 0.000 0.000 0.290 206 V C -0.047 175.914 176.094 -0.222 0.000 1.037 206 V CA -0.400 61.828 62.300 -0.120 0.000 0.908 206 V CB 1.185 32.963 31.823 -0.075 0.000 0.985 206 V HN 0.755 nan 8.190 nan 0.000 0.454 207 Y N 4.550 124.573 120.300 -0.461 0.000 2.326 207 Y HA 0.772 5.322 4.550 0.000 0.000 0.331 207 Y C -0.676 174.971 175.900 -0.422 0.000 0.962 207 Y CA -1.303 56.442 58.100 -0.592 0.000 1.167 207 Y CB 1.087 38.873 38.460 -1.124 0.000 1.148 207 Y HN 0.715 nan 8.280 nan 0.000 0.463 208 L N 5.617 126.725 121.223 -0.192 0.000 2.265 208 L HA 0.505 4.845 4.340 0.000 0.000 0.288 208 L C -0.157 176.670 176.870 -0.073 0.000 1.058 208 L CA -0.471 54.324 54.840 -0.075 0.000 0.809 208 L CB 1.491 43.523 42.059 -0.046 0.000 1.179 208 L HN 0.766 nan 8.230 nan 0.000 0.429 209 I N 5.351 125.898 120.570 -0.040 0.000 2.269 209 I HA 0.214 4.384 4.170 0.000 0.000 0.293 209 I C 0.044 176.215 176.117 0.090 0.000 1.106 209 I CA -0.024 61.256 61.300 -0.034 0.000 1.248 209 I CB 0.247 38.174 38.000 -0.121 0.000 1.444 209 I HN 0.445 nan 8.210 nan 0.000 0.497 210 L N 4.880 126.162 121.223 0.098 0.000 2.365 210 L HA 0.440 4.780 4.340 0.000 0.000 0.267 210 L C 0.625 177.628 176.870 0.222 0.000 1.033 210 L CA -0.780 54.107 54.840 0.079 0.000 0.802 210 L CB 0.876 42.971 42.059 0.060 0.000 1.267 210 L HN 0.501 nan 8.230 nan 0.000 0.457 211 E N 0.344 120.597 120.200 0.089 0.000 2.383 211 E HA -0.004 4.346 4.350 0.000 0.000 0.264 211 E C -1.514 175.267 176.600 0.303 0.000 1.050 211 E CA -0.432 56.148 56.400 0.301 0.000 0.896 211 E CB 0.741 30.500 29.700 0.099 0.000 0.982 211 E HN 0.391 nan 8.360 nan 0.000 0.424 212 Y N 2.903 123.322 120.300 0.199 0.000 2.313 212 Y HA 0.442 4.992 4.550 0.000 0.000 0.332 212 Y C -0.877 175.067 175.900 0.072 0.000 1.071 212 Y CA -1.064 57.095 58.100 0.099 0.000 1.169 212 Y CB 1.212 39.703 38.460 0.053 0.000 1.192 212 Y HN 0.454 nan 8.280 nan 0.000 0.487 213 A N 8.959 131.529 122.820 -0.417 0.000 2.508 213 A HA 0.456 4.776 4.320 0.000 0.000 0.336 213 A C -2.060 175.109 177.584 -0.693 0.000 1.360 213 A CA -1.671 50.100 52.037 -0.442 0.000 0.841 213 A CB 0.285 19.183 19.000 -0.170 0.000 1.136 213 A HN 0.717 nan 8.150 nan 0.000 0.489 214 P HA -0.213 nan 4.420 nan 0.000 0.218 214 P C 0.890 178.052 177.300 -0.230 0.000 1.154 214 P CA 1.286 64.025 63.100 -0.602 0.000 0.872 214 P CB 0.157 31.654 31.700 -0.338 0.000 0.790 215 L N -2.631 118.486 121.223 -0.177 0.000 2.629 215 L HA 0.265 4.605 4.340 0.000 0.000 0.230 215 L C 1.324 178.160 176.870 -0.058 0.000 1.151 215 L CA -0.022 54.766 54.840 -0.087 0.000 0.924 215 L CB -1.113 40.903 42.059 -0.072 0.000 1.137 215 L HN 0.121 nan 8.230 nan 0.000 0.457 216 G N 0.870 109.631 108.800 -0.065 0.000 2.645 216 G HA2 -0.301 3.659 3.960 0.000 0.000 0.246 216 G HA3 -0.301 3.659 3.960 0.000 0.000 0.246 216 G C 0.105 174.993 174.900 -0.019 0.000 1.322 216 G CA -0.123 44.965 45.100 -0.021 0.000 0.898 216 G HN 0.332 nan 8.290 nan 0.000 0.573 217 T N -2.567 111.999 114.554 0.020 0.000 2.913 217 T HA 0.559 4.909 4.350 0.000 0.000 0.287 217 T C 1.475 176.212 174.700 0.062 0.000 1.008 217 T CA 0.264 62.386 62.100 0.037 0.000 1.067 217 T CB 1.709 70.626 68.868 0.082 0.000 0.996 217 T HN 1.281 nan 8.240 nan 0.000 0.513 218 V N 1.893 121.837 119.914 0.050 0.000 2.809 218 V HA -0.038 4.082 4.120 0.000 0.000 0.256 218 V C 1.955 178.180 176.094 0.218 0.000 1.080 218 V CA 1.354 63.709 62.300 0.091 0.000 1.102 218 V CB -1.474 30.362 31.823 0.022 0.000 0.705 218 V HN 0.934 nan 8.190 nan 0.000 0.475 219 Y N 2.227 122.574 120.300 0.079 0.000 2.114 219 Y HA -0.312 4.238 4.550 0.000 0.000 0.284 219 Y C 2.688 178.632 175.900 0.074 0.000 1.143 219 Y CA 2.921 61.065 58.100 0.074 0.000 1.135 219 Y CB -0.528 37.947 38.460 0.025 0.000 0.980 219 Y HN 0.158 nan 8.280 nan 0.000 0.499 220 R N 0.627 121.214 120.500 0.144 0.000 2.081 220 R HA -0.169 4.171 4.340 0.000 0.000 0.235 220 R C 2.094 178.398 176.300 0.007 0.000 1.131 220 R CA 1.902 58.023 56.100 0.035 0.000 0.960 220 R CB -1.637 28.728 30.300 0.108 0.000 0.856 220 R HN 0.616 nan 8.270 nan 0.000 0.436 221 E N 0.122 120.372 120.200 0.084 0.000 2.085 221 E HA -0.133 4.217 4.350 0.000 0.000 0.194 221 E C 1.909 178.647 176.600 0.231 0.000 0.994 221 E CA 1.418 57.906 56.400 0.146 0.000 0.801 221 E CB -0.277 29.527 29.700 0.172 0.000 0.743 221 E HN 0.419 nan 8.360 nan 0.000 0.453 222 L N 0.586 121.923 121.223 0.190 0.000 2.141 222 L HA -0.102 4.238 4.340 0.000 0.000 0.209 222 L C 2.074 178.856 176.870 -0.148 0.000 1.094 222 L CA 1.705 56.494 54.840 -0.086 0.000 0.763 222 L CB -0.349 41.546 42.059 -0.272 0.000 0.908 222 L HN 0.194 nan 8.230 nan 0.000 0.437 223 Q N -0.647 119.041 119.800 -0.188 0.000 2.167 223 Q HA -0.237 4.103 4.340 0.000 0.000 0.202 223 Q C 2.102 178.053 176.000 -0.081 0.000 0.970 223 Q CA 1.718 57.410 55.803 -0.184 0.000 0.855 223 Q CB -0.098 28.496 28.738 -0.239 0.000 0.911 223 Q HN 0.580 nan 8.270 nan 0.000 0.438 224 K N 0.297 120.678 120.400 -0.030 0.000 2.062 224 K HA -0.133 4.187 4.320 0.000 0.000 0.205 224 K C 1.508 178.119 176.600 0.018 0.000 1.051 224 K CA 1.005 57.293 56.287 0.002 0.000 0.941 224 K CB 0.086 32.599 32.500 0.021 0.000 0.719 224 K HN 0.060 nan 8.250 nan 0.000 0.440 225 L N 1.136 122.398 121.223 0.065 0.000 2.509 225 L HA 0.156 4.496 4.340 0.000 0.000 0.222 225 L C 1.108 177.987 176.870 0.016 0.000 1.123 225 L CA 0.975 55.865 54.840 0.083 0.000 0.856 225 L CB 0.311 42.513 42.059 0.238 0.000 0.985 225 L HN 0.335 nan 8.230 nan 0.000 0.456 226 S N -1.845 113.829 115.700 -0.044 0.000 1.998 226 S HA -0.285 4.185 4.470 0.000 0.000 0.225 226 S C 0.687 175.205 174.600 -0.136 0.000 1.062 226 S CA 2.024 60.171 58.200 -0.089 0.000 1.630 226 S CB -1.287 61.875 63.200 -0.062 0.000 2.147 226 S HN 0.651 nan 8.310 nan 0.000 0.569 227 K N -0.081 120.250 120.400 -0.116 0.000 2.572 227 K HA 0.738 5.058 4.320 0.000 0.000 0.263 227 K C -0.999 175.622 176.600 0.035 0.000 0.932 227 K CA -0.398 55.810 56.287 -0.133 0.000 0.838 227 K CB 0.695 33.152 32.500 -0.072 0.000 1.366 227 K HN 0.233 nan 8.250 nan 0.000 0.425 228 F N 1.804 121.761 119.950 0.012 0.000 2.399 228 F HA 0.379 4.906 4.527 0.000 0.000 0.328 228 F C 1.176 176.973 175.800 -0.005 0.000 1.084 228 F CA -0.816 57.158 58.000 -0.043 0.000 1.053 228 F CB 1.742 40.675 39.000 -0.111 0.000 1.209 228 F HN 0.896 nan 8.300 nan 0.000 0.502 229 D N -0.052 120.441 120.400 0.154 0.000 2.383 229 D HA 0.083 4.723 4.640 0.000 0.000 0.248 229 D C 0.498 176.865 176.300 0.111 0.000 1.170 229 D CA -0.491 53.564 54.000 0.091 0.000 0.977 229 D CB 0.674 41.478 40.800 0.007 0.000 1.120 229 D HN 0.563 nan 8.370 nan 0.000 0.481 230 E N -0.493 119.785 120.200 0.131 0.000 2.118 230 E HA -0.301 4.049 4.350 0.000 0.000 0.195 230 E C 2.392 178.915 176.600 -0.127 0.000 0.992 230 E CA 1.714 58.203 56.400 0.149 0.000 0.804 230 E CB -0.319 29.488 29.700 0.178 0.000 0.741 230 E HN 0.682 nan 8.360 nan 0.000 0.458 231 Q N 1.549 121.256 119.800 -0.154 0.000 2.079 231 Q HA -0.144 4.196 4.340 0.000 0.000 0.200 231 Q C 1.919 177.758 176.000 -0.269 0.000 0.974 231 Q CA 1.667 57.336 55.803 -0.224 0.000 0.840 231 Q CB -0.665 27.967 28.738 -0.178 0.000 0.898 231 Q HN 0.184 nan 8.270 nan 0.000 0.430 232 R N -0.457 119.860 120.500 -0.305 0.000 2.066 232 R HA -0.109 4.231 4.340 0.000 0.000 0.232 232 R C 2.472 178.428 176.300 -0.572 0.000 1.131 232 R CA 2.024 57.776 56.100 -0.580 0.000 0.955 232 R CB -0.494 29.386 30.300 -0.700 0.000 0.851 232 R HN 0.561 nan 8.270 nan 0.000 0.432 233 T N 0.844 115.286 114.554 -0.186 0.000 2.622 233 T HA -0.151 4.199 4.350 0.000 0.000 0.266 233 T C 1.860 176.654 174.700 0.155 0.000 1.047 233 T CA 1.557 63.745 62.100 0.148 0.000 1.159 233 T CB -0.465 68.684 68.868 0.469 0.000 0.863 233 T HN 0.465 nan 8.240 nan 0.000 0.422 234 A N 1.342 124.132 122.820 -0.051 0.000 1.892 234 A HA -0.204 4.116 4.320 0.000 0.000 0.218 234 A C 2.563 180.115 177.584 -0.053 0.000 1.188 234 A CA 2.441 54.373 52.037 -0.176 0.000 0.631 234 A CB -1.454 17.210 19.000 -0.559 0.000 0.822 234 A HN 0.510 nan 8.150 nan 0.000 0.447 235 T N -1.173 113.306 114.554 -0.124 0.000 2.708 235 T HA -0.151 4.199 4.350 0.000 0.000 0.266 235 T C 1.807 176.559 174.700 0.088 0.000 1.037 235 T CA 1.696 63.751 62.100 -0.076 0.000 1.146 235 T CB -0.434 68.325 68.868 -0.182 0.000 0.865 235 T HN 0.501 nan 8.240 nan 0.000 0.435 236 Y N 1.081 121.376 120.300 -0.008 0.000 2.181 236 Y HA -0.019 4.531 4.550 0.000 0.000 0.288 236 Y C 2.434 178.425 175.900 0.152 0.000 1.146 236 Y CA -0.413 57.717 58.100 0.051 0.000 1.164 236 Y CB -0.855 37.617 38.460 0.019 0.000 0.982 236 Y HN 0.169 nan 8.280 nan 0.000 0.515 237 I N -0.561 120.230 120.570 0.369 0.000 2.226 237 I HA -0.265 3.905 4.170 0.000 0.000 0.245 237 I C 2.162 178.376 176.117 0.162 0.000 1.100 237 I CA 1.520 62.980 61.300 0.266 0.000 1.374 237 I CB -1.671 36.498 38.000 0.282 0.000 1.057 237 I HN 0.179 nan 8.210 nan 0.000 0.413 238 T N 0.922 115.557 114.554 0.134 0.000 2.674 238 T HA -0.186 4.164 4.350 0.000 0.000 0.265 238 T C 1.776 176.530 174.700 0.090 0.000 1.039 238 T CA 1.541 63.696 62.100 0.091 0.000 1.150 238 T CB -0.254 68.648 68.868 0.058 0.000 0.864 238 T HN 0.433 nan 8.240 nan 0.000 0.427 239 E N 0.630 120.895 120.200 0.108 0.000 2.118 239 E HA -0.112 4.238 4.350 0.000 0.000 0.195 239 E C 2.170 178.807 176.600 0.061 0.000 0.992 239 E CA 0.801 57.264 56.400 0.104 0.000 0.804 239 E CB -0.276 29.496 29.700 0.119 0.000 0.741 239 E HN 0.220 nan 8.360 nan 0.000 0.458 240 L N 0.793 122.055 121.223 0.064 0.000 2.093 240 L HA -0.063 4.277 4.340 0.000 0.000 0.208 240 L C 2.195 179.047 176.870 -0.030 0.000 1.085 240 L CA 1.660 56.507 54.840 0.010 0.000 0.755 240 L CB -0.359 41.724 42.059 0.041 0.000 0.904 240 L HN 0.035 nan 8.230 nan 0.000 0.435 241 A N -0.769 122.053 122.820 0.003 0.000 1.929 241 A HA -0.180 4.140 4.320 0.000 0.000 0.216 241 A C 2.071 179.631 177.584 -0.040 0.000 1.176 241 A CA 1.757 53.784 52.037 -0.017 0.000 0.628 241 A CB -0.829 18.189 19.000 0.029 0.000 0.816 241 A HN 0.642 nan 8.150 nan 0.000 0.444 242 N N 0.178 118.869 118.700 -0.014 0.000 2.142 242 N HA -0.072 4.668 4.740 0.000 0.000 0.186 242 N C 1.969 177.333 175.510 -0.244 0.000 1.023 242 N CA 1.000 54.046 53.050 -0.006 0.000 0.852 242 N CB -0.228 38.336 38.487 0.128 0.000 0.998 242 N HN 0.483 nan 8.380 nan 0.000 0.424 243 A N 1.246 123.826 122.820 -0.401 0.000 1.902 243 A HA -0.073 4.247 4.320 0.000 0.000 0.217 243 A C 2.127 179.592 177.584 -0.198 0.000 1.181 243 A CA 1.001 52.700 52.037 -0.564 0.000 0.623 243 A CB -0.633 18.195 19.000 -0.286 0.000 0.818 243 A HN 0.167 nan 8.150 nan 0.000 0.443 244 L N -0.909 120.204 121.223 -0.183 0.000 2.093 244 L HA -0.128 4.212 4.340 0.000 0.000 0.208 244 L C 2.898 179.530 176.870 -0.398 0.000 1.085 244 L CA 1.324 55.983 54.840 -0.301 0.000 0.755 244 L CB -0.535 41.305 42.059 -0.366 0.000 0.904 244 L HN 0.508 nan 8.230 nan 0.000 0.435 245 S N -0.368 115.209 115.700 -0.206 0.000 2.359 245 S HA -0.305 4.165 4.470 0.000 0.000 0.223 245 S C 2.110 176.723 174.600 0.022 0.000 1.039 245 S CA 1.698 59.857 58.200 -0.069 0.000 1.042 245 S CB -0.460 62.750 63.200 0.017 0.000 0.915 245 S HN 0.482 nan 8.310 nan 0.000 0.439 246 Y N 1.367 121.628 120.300 -0.065 0.000 2.151 246 Y HA -0.210 4.340 4.550 0.000 0.000 0.284 246 Y C 2.631 178.547 175.900 0.027 0.000 1.166 246 Y CA 1.638 59.745 58.100 0.013 0.000 1.163 246 Y CB -1.042 37.440 38.460 0.037 0.000 0.974 246 Y HN 0.420 nan 8.280 nan 0.000 0.511 247 C N -0.117 119.160 119.300 -0.039 0.000 2.446 247 C HA -0.176 4.284 4.460 0.000 0.000 0.277 247 C C 2.535 177.555 174.990 0.050 0.000 1.275 247 C CA 1.543 60.540 59.018 -0.035 0.000 1.727 247 C CB -1.478 26.360 27.740 0.163 0.000 2.010 247 C HN 0.658 nan 8.230 nan 0.000 0.486 248 H N 0.346 119.389 119.070 -0.045 0.000 2.495 248 H HA -0.086 4.470 4.556 0.000 0.000 0.287 248 H C 2.356 177.650 175.328 -0.057 0.000 1.033 248 H CA 1.220 57.248 56.048 -0.034 0.000 1.307 248 H CB 0.027 29.792 29.762 0.006 0.000 1.401 248 H HN 0.590 nan 8.280 nan 0.000 0.555 249 S N 0.740 116.464 115.700 0.039 0.000 2.515 249 S HA -0.023 4.447 4.470 0.000 0.000 0.231 249 S C 1.382 175.944 174.600 -0.064 0.000 0.987 249 S CA 0.539 58.735 58.200 -0.006 0.000 0.936 249 S CB 0.074 63.267 63.200 -0.011 0.000 0.766 249 S HN 0.320 nan 8.310 nan 0.000 0.528 250 K N 0.369 120.690 120.400 -0.132 0.000 2.455 250 K HA 0.340 4.660 4.320 0.000 0.000 0.206 250 K C 0.784 177.289 176.600 -0.158 0.000 1.027 250 K CA 0.302 56.495 56.287 -0.156 0.000 1.113 250 K CB 0.559 32.886 32.500 -0.288 0.000 0.850 250 K HN 0.304 nan 8.250 nan 0.000 0.503 251 R N 0.033 120.480 120.500 -0.087 0.000 3.758 251 R HA -0.139 4.201 4.340 0.000 0.000 0.299 251 R C -0.215 175.967 176.300 -0.197 0.000 1.182 251 R CA 1.376 57.426 56.100 -0.084 0.000 0.809 251 R CB -3.296 27.026 30.300 0.038 0.000 1.249 251 R HN 0.044 nan 8.270 nan 0.000 0.497 252 V N 0.422 120.237 119.914 -0.166 0.000 2.398 252 V HA 0.729 4.849 4.120 0.000 0.000 0.286 252 V C 0.442 176.605 176.094 0.115 0.000 1.026 252 V CA -0.660 61.575 62.300 -0.109 0.000 0.868 252 V CB 1.920 33.660 31.823 -0.138 0.000 0.982 252 V HN 0.442 nan 8.190 nan 0.000 0.443 253 I N 4.098 124.736 120.570 0.114 0.000 2.389 253 I HA 0.375 4.545 4.170 0.000 0.000 0.288 253 I C 1.246 177.511 176.117 0.247 0.000 0.999 253 I CA -0.592 60.819 61.300 0.185 0.000 1.129 253 I CB 1.483 39.513 38.000 0.050 0.000 1.288 253 I HN 0.694 nan 8.210 nan 0.000 0.444 254 H N 7.039 126.229 119.070 0.201 0.000 2.270 254 H HA -0.037 4.519 4.556 0.000 0.000 0.299 254 H C 0.930 176.312 175.328 0.090 0.000 1.077 254 H CA 2.067 58.175 56.048 0.100 0.000 1.294 254 H CB 0.431 30.155 29.762 -0.063 0.000 1.371 254 H HN 0.582 nan 8.280 nan 0.000 0.491 255 R N -0.529 120.129 120.500 0.263 0.000 3.922 255 R HA -0.190 4.150 4.340 0.000 0.000 0.447 255 R C -0.529 175.798 176.300 0.044 0.000 1.035 255 R CA 1.137 57.332 56.100 0.158 0.000 1.289 255 R CB -1.649 28.777 30.300 0.209 0.000 1.906 255 R HN 0.350 nan 8.270 nan 0.000 0.540 256 D N 0.276 120.810 120.400 0.224 0.000 2.997 256 D HA 0.206 4.846 4.640 0.000 0.000 0.362 256 D C -0.599 175.676 176.300 -0.042 0.000 1.298 256 D CA -0.292 53.714 54.000 0.009 0.000 0.756 256 D CB 0.358 41.107 40.800 -0.085 0.000 1.216 256 D HN 0.034 nan 8.370 nan 0.000 0.496 257 I N 2.558 123.020 120.570 -0.180 0.000 2.396 257 I HA 0.279 4.449 4.170 0.000 0.000 0.289 257 I C 0.482 176.353 176.117 -0.410 0.000 1.056 257 I CA 0.071 61.146 61.300 -0.374 0.000 1.365 257 I CB 0.239 38.067 38.000 -0.287 0.000 1.407 257 I HN 0.243 nan 8.210 nan 0.000 0.509 258 K N 5.735 125.839 120.400 -0.494 0.000 2.642 258 K HA 0.466 4.786 4.320 0.000 0.000 0.290 258 K C -2.920 173.442 176.600 -0.396 0.000 1.006 258 K CA -1.328 54.497 56.287 -0.771 0.000 0.869 258 K CB 1.094 32.922 32.500 -1.120 0.000 1.499 258 K HN -0.121 nan 8.250 nan 0.000 0.403 259 P HA -0.224 nan 4.420 nan 0.000 0.217 259 P C 0.261 177.598 177.300 0.061 0.000 1.151 259 P CA 1.653 64.799 63.100 0.077 0.000 0.849 259 P CB 0.138 32.003 31.700 0.275 0.000 0.787 260 E N -1.440 118.720 120.200 -0.067 0.000 2.268 260 E HA -0.084 4.266 4.350 0.000 0.000 0.195 260 E C 0.946 177.479 176.600 -0.111 0.000 0.995 260 E CA 0.742 57.061 56.400 -0.135 0.000 0.836 260 E CB -0.543 28.975 29.700 -0.303 0.000 0.763 260 E HN 0.271 nan 8.360 nan 0.000 0.491 261 N N 0.155 118.773 118.700 -0.137 0.000 2.251 261 N HA 0.143 4.883 4.740 0.000 0.000 0.217 261 N C -0.764 174.669 175.510 -0.127 0.000 1.124 261 N CA 0.189 53.166 53.050 -0.122 0.000 0.843 261 N CB 0.566 38.972 38.487 -0.135 0.000 1.024 261 N HN 0.101 nan 8.380 nan 0.000 0.501 262 L N 0.897 122.064 121.223 -0.094 0.000 2.362 262 L HA 0.539 4.879 4.340 0.000 0.000 0.275 262 L C -0.384 176.441 176.870 -0.076 0.000 0.998 262 L CA -0.565 54.218 54.840 -0.095 0.000 0.820 262 L CB 2.008 44.019 42.059 -0.080 0.000 1.270 262 L HN -0.241 nan 8.230 nan 0.000 0.415 263 L N 3.528 124.701 121.223 -0.082 0.000 2.303 263 L HA 0.642 4.982 4.340 0.000 0.000 0.266 263 L C -0.780 176.022 176.870 -0.113 0.000 1.011 263 L CA -0.790 54.003 54.840 -0.078 0.000 0.818 263 L CB 2.298 44.327 42.059 -0.050 0.000 1.326 263 L HN 0.415 nan 8.230 nan 0.000 0.435 264 L N 0.548 121.704 121.223 -0.111 0.000 2.341 264 L HA 0.596 4.936 4.340 0.000 0.000 0.278 264 L C 0.521 177.328 176.870 -0.106 0.000 1.005 264 L CA -0.481 54.292 54.840 -0.113 0.000 0.818 264 L CB 1.698 43.695 42.059 -0.103 0.000 1.259 264 L HN 0.690 nan 8.230 nan 0.000 0.418 265 G N -0.020 108.732 108.800 -0.080 0.000 2.508 265 G HA2 0.086 4.046 3.960 0.000 0.000 0.278 265 G HA3 0.086 4.046 3.960 0.000 0.000 0.278 265 G C 0.863 175.713 174.900 -0.083 0.000 1.389 265 G CA -0.071 44.978 45.100 -0.085 0.000 1.050 265 G HN 0.585 nan 8.290 nan 0.000 0.522 266 S N -1.364 114.296 115.700 -0.068 0.000 2.537 266 S HA 0.060 4.530 4.470 0.000 0.000 0.240 266 S C 1.638 176.221 174.600 -0.028 0.000 0.981 266 S CA 1.588 59.760 58.200 -0.048 0.000 0.948 266 S CB -0.297 62.891 63.200 -0.020 0.000 0.759 266 S HN 1.023 nan 8.310 nan 0.000 0.531 267 A N -1.038 121.769 122.820 -0.023 0.000 2.635 267 A HA 0.610 4.930 4.320 0.000 0.000 0.279 267 A C 1.184 178.760 177.584 -0.014 0.000 1.122 267 A CA 0.412 52.439 52.037 -0.016 0.000 0.965 267 A CB -0.230 18.764 19.000 -0.009 0.000 1.221 267 A HN 1.156 nan 8.150 nan 0.000 0.566 268 G N 0.888 109.679 108.800 -0.016 0.000 2.136 268 G HA2 -0.248 3.712 3.960 0.000 0.000 0.242 268 G HA3 -0.248 3.712 3.960 0.000 0.000 0.242 268 G C -0.162 174.763 174.900 0.042 0.000 0.989 268 G CA 0.171 45.275 45.100 0.008 0.000 0.682 268 G HN 0.981 nan 8.290 nan 0.000 0.522 269 E N 0.650 120.857 120.200 0.012 0.000 2.265 269 E HA 0.432 4.782 4.350 0.000 0.000 0.272 269 E C 0.561 177.151 176.600 -0.016 0.000 1.067 269 E CA -0.917 55.497 56.400 0.022 0.000 0.900 269 E CB 1.482 31.191 29.700 0.015 0.000 1.017 269 E HN 0.318 nan 8.360 nan 0.000 0.431 270 L N 3.241 124.445 121.223 -0.031 0.000 2.514 270 L HA 0.047 4.387 4.340 0.000 0.000 0.280 270 L C -0.477 176.361 176.870 -0.053 0.000 1.223 270 L CA 0.902 55.658 54.840 -0.139 0.000 0.864 270 L CB 0.145 42.088 42.059 -0.194 0.000 1.118 270 L HN 0.554 nan 8.230 nan 0.000 0.494 271 K N 5.580 125.941 120.400 -0.065 0.000 2.578 271 K HA 0.464 4.784 4.320 0.000 0.000 0.250 271 K C -0.984 175.612 176.600 -0.007 0.000 0.955 271 K CA -0.435 55.849 56.287 -0.004 0.000 0.825 271 K CB 1.211 33.716 32.500 0.007 0.000 1.151 271 K HN 0.533 nan 8.250 nan 0.000 0.432 272 I N 2.945 123.529 120.570 0.023 0.000 2.556 272 I HA 0.199 4.369 4.170 0.000 0.000 0.284 272 I C 0.413 176.573 176.117 0.071 0.000 1.114 272 I CA 0.240 61.523 61.300 -0.028 0.000 1.418 272 I CB 0.961 38.932 38.000 -0.049 0.000 1.394 272 I HN 0.646 nan 8.210 nan 0.000 0.552 273 A N 4.864 127.666 122.820 -0.031 0.000 2.524 273 A HA 0.583 4.903 4.320 0.000 0.000 0.286 273 A C -0.498 177.086 177.584 -0.000 0.000 1.203 273 A CA -0.771 51.310 52.037 0.074 0.000 0.736 273 A CB 1.020 20.058 19.000 0.064 0.000 1.322 273 A HN 0.785 nan 8.150 nan 0.000 0.424 274 N N -0.597 118.157 118.700 0.091 0.000 2.573 274 N HA -0.147 4.593 4.740 0.000 0.000 0.280 274 N C -0.812 174.612 175.510 -0.144 0.000 1.187 274 N CA 0.852 53.928 53.050 0.043 0.000 0.717 274 N CB -0.905 37.596 38.487 0.023 0.000 0.899 274 N HN 0.539 nan 8.380 nan 0.000 0.546 275 F N -0.214 119.676 119.950 -0.101 0.000 2.663 275 F HA 0.241 4.768 4.527 -0.000 0.000 0.299 275 F C 2.192 177.910 175.800 -0.137 0.000 1.143 275 F CA 0.002 57.845 58.000 -0.261 0.000 1.387 275 F CB 0.175 39.090 39.000 -0.143 0.000 1.019 275 F HN 0.437 nan 8.300 nan 0.000 0.523 276 G N -0.713 108.122 108.800 0.059 0.000 2.535 276 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 276 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 276 G C 1.302 176.226 174.900 0.039 0.000 1.122 276 G CA 0.282 45.416 45.100 0.056 0.000 0.769 276 G HN 0.527 nan 8.290 nan 0.000 0.549 277 W N 0.767 122.000 121.300 -0.111 0.000 3.008 277 W HA 0.454 5.114 4.660 0.000 0.000 0.355 277 W C 0.693 177.166 176.519 -0.077 0.000 1.095 277 W CA -0.600 56.696 57.345 -0.082 0.000 1.738 277 W CB 0.239 29.651 29.460 -0.081 0.000 1.091 277 W HN 0.103 nan 8.180 nan 0.000 0.574 278 S N 1.227 116.982 115.700 0.092 0.000 2.584 278 S HA 0.350 4.820 4.470 0.000 0.000 0.270 278 S C -0.097 174.560 174.600 0.095 0.000 1.346 278 S CA 0.209 58.472 58.200 0.105 0.000 1.018 278 S CB 0.832 64.154 63.200 0.205 0.000 0.899 278 S HN 0.065 nan 8.310 nan 0.000 0.542 279 V N 1.976 121.950 119.914 0.101 0.000 3.181 279 V HA 0.623 4.743 4.120 0.000 0.000 0.308 279 V C -0.455 175.689 176.094 0.082 0.000 1.214 279 V CA -0.964 61.387 62.300 0.086 0.000 1.053 279 V CB 1.485 33.357 31.823 0.082 0.000 1.069 279 V HN 0.968 nan 8.190 nan 0.000 0.441 293 L N 1.908 123.145 121.223 0.023 0.000 1.978 293 L HA -0.125 4.215 4.340 0.000 0.000 0.218 293 L C 2.214 179.076 176.870 -0.013 0.000 1.075 293 L CA 2.817 57.653 54.840 -0.006 0.000 0.767 293 L CB -1.466 40.587 42.059 -0.011 0.000 0.890 293 L HN 0.936 nan 8.230 nan 0.000 0.434 294 D N -1.867 118.485 120.400 -0.080 0.000 2.264 294 D HA -0.141 4.499 4.640 0.000 0.000 0.208 294 D C 1.598 177.744 176.300 -0.258 0.000 0.966 294 D CA 1.620 55.481 54.000 -0.232 0.000 0.864 294 D CB -0.092 40.423 40.800 -0.476 0.000 0.933 294 D HN 0.863 nan 8.370 nan 0.000 0.499 295 Y N 0.245 120.595 120.300 0.083 0.000 2.485 295 Y HA 0.278 4.828 4.550 -0.000 0.000 0.260 295 Y C 0.859 176.865 175.900 0.177 0.000 1.173 295 Y CA -0.249 57.923 58.100 0.120 0.000 1.252 295 Y CB 0.134 38.595 38.460 0.002 0.000 1.123 295 Y HN -0.223 nan 8.280 nan 0.000 0.524 296 L N 2.898 124.225 121.223 0.174 0.000 2.292 296 L HA 0.371 4.711 4.340 0.000 0.000 0.284 296 L C -2.363 174.346 176.870 -0.269 0.000 1.065 296 L CA -2.096 52.737 54.840 -0.012 0.000 0.806 296 L CB 1.222 43.231 42.059 -0.084 0.000 1.175 296 L HN -0.129 nan 8.230 nan 0.000 0.431 297 P HA 0.153 nan 4.420 nan 0.000 0.274 297 P C -2.166 174.588 177.300 -0.911 0.000 1.237 297 P CA -1.301 60.992 63.100 -1.344 0.000 0.793 297 P CB 0.273 31.500 31.700 -0.789 0.000 0.977 298 P HA -0.196 nan 4.420 nan 0.000 0.219 298 P C 1.137 178.177 177.300 -0.434 0.000 1.146 298 P CA 1.372 64.081 63.100 -0.652 0.000 0.808 298 P CB -0.257 30.992 31.700 -0.751 0.000 0.779 299 E N -1.303 118.651 120.200 -0.411 0.000 2.511 299 E HA -0.058 4.292 4.350 0.000 0.000 0.196 299 E C 1.172 177.679 176.600 -0.155 0.000 1.066 299 E CA 0.859 57.128 56.400 -0.217 0.000 0.871 299 E CB -0.535 29.103 29.700 -0.104 0.000 0.863 299 E HN 0.272 nan 8.360 nan 0.000 0.520 300 M N -0.023 119.463 119.600 -0.189 0.000 2.337 300 M HA 0.299 4.779 4.480 0.000 0.000 0.256 300 M C 1.702 177.935 176.300 -0.111 0.000 1.075 300 M CA 0.259 55.489 55.300 -0.116 0.000 1.024 300 M CB 0.281 32.816 32.600 -0.107 0.000 1.429 300 M HN 0.085 nan 8.290 nan 0.000 0.497 301 I N -0.480 119.999 120.570 -0.152 0.000 4.288 301 I HA 0.055 4.225 4.170 0.000 0.000 0.331 301 I C 2.463 178.518 176.117 -0.102 0.000 1.322 301 I CA 0.544 61.772 61.300 -0.121 0.000 1.149 301 I CB -0.050 37.861 38.000 -0.149 0.000 1.112 301 I HN 0.228 nan 8.210 nan 0.000 0.403 302 E N 1.950 122.082 120.200 -0.115 0.000 2.033 302 E HA 0.005 4.355 4.350 0.000 0.000 0.199 302 E C 1.358 177.921 176.600 -0.061 0.000 1.011 302 E CA 1.672 58.024 56.400 -0.080 0.000 0.815 302 E CB -0.708 28.942 29.700 -0.083 0.000 0.755 302 E HN 0.538 nan 8.360 nan 0.000 0.451 306 H N 1.041 120.100 119.070 -0.019 0.000 2.960 306 H HA 0.887 5.443 4.556 0.000 0.000 0.303 306 H C 0.407 175.732 175.328 -0.005 0.000 1.412 306 H CA 0.694 56.729 56.048 -0.021 0.000 1.227 306 H CB 2.066 31.800 29.762 -0.046 0.000 1.912 306 H HN 0.934 nan 8.280 nan 0.000 0.583 307 D N -0.141 120.501 120.400 0.404 0.000 2.462 307 D HA 0.147 4.787 4.640 0.000 0.000 0.221 307 D C 0.801 177.073 176.300 -0.047 0.000 1.173 307 D CA 0.478 54.548 54.000 0.118 0.000 0.831 307 D CB 0.432 41.308 40.800 0.127 0.000 1.001 307 D HN 0.507 nan 8.370 nan 0.000 0.499 308 E N -1.236 118.884 120.200 -0.133 0.000 2.552 308 E HA 0.013 4.363 4.350 0.000 0.000 0.189 308 E C 0.445 176.961 176.600 -0.141 0.000 0.970 308 E CA 0.017 56.310 56.400 -0.179 0.000 1.571 308 E CB -0.335 29.250 29.700 -0.192 0.000 2.223 308 E HN 0.193 nan 8.360 nan 0.000 1.018 309 K N 2.039 122.388 120.400 -0.085 0.000 2.618 309 K HA 0.232 4.552 4.320 0.000 0.000 0.207 309 K C 1.566 178.210 176.600 0.072 0.000 1.058 309 K CA 0.630 56.922 56.287 0.008 0.000 1.086 309 K CB 1.843 34.346 32.500 0.007 0.000 0.827 309 K HN 0.099 nan 8.250 nan 0.000 0.481 310 V N -2.482 117.470 119.914 0.062 0.000 2.788 310 V HA -0.048 4.072 4.120 0.000 0.000 0.251 310 V C 1.122 177.320 176.094 0.175 0.000 1.068 310 V CA 1.173 63.534 62.300 0.102 0.000 1.090 310 V CB -0.126 31.733 31.823 0.060 0.000 0.710 310 V HN 0.021 nan 8.190 nan 0.000 0.467 311 D N 0.590 121.095 120.400 0.176 0.000 2.323 311 D HA 0.109 4.749 4.640 0.000 0.000 0.209 311 D C 2.026 178.424 176.300 0.162 0.000 0.973 311 D CA 0.856 54.969 54.000 0.188 0.000 0.874 311 D CB 0.134 41.099 40.800 0.275 0.000 0.930 311 D HN 0.436 nan 8.370 nan 0.000 0.521 312 L N -0.203 121.128 121.223 0.180 0.000 2.179 312 L HA -0.014 4.326 4.340 0.000 0.000 0.208 312 L C 2.381 179.326 176.870 0.125 0.000 1.096 312 L CA 0.434 55.355 54.840 0.135 0.000 0.779 312 L CB -0.089 42.052 42.059 0.136 0.000 0.922 312 L HN 0.215 nan 8.230 nan 0.000 0.443 313 W N 1.052 122.360 121.300 0.013 0.000 2.378 313 W HA -0.185 4.475 4.660 0.000 0.000 0.313 313 W C 2.323 178.840 176.519 -0.004 0.000 1.197 313 W CA 1.702 59.046 57.345 -0.001 0.000 1.304 313 W CB -0.303 29.150 29.460 -0.012 0.000 1.148 313 W HN 0.069 nan 8.180 nan 0.000 0.494 314 S N 1.575 117.406 115.700 0.218 0.000 2.383 314 S HA -0.241 4.229 4.470 0.000 0.000 0.229 314 S C 1.719 176.287 174.600 -0.053 0.000 1.030 314 S CA 1.613 59.882 58.200 0.114 0.000 1.002 314 S CB -0.811 62.462 63.200 0.120 0.000 0.829 314 S HN 0.241 nan 8.310 nan 0.000 0.467 315 L N 1.982 123.173 121.223 -0.054 0.000 1.994 315 L HA 0.003 4.343 4.340 0.000 0.000 0.208 315 L C 2.401 179.180 176.870 -0.152 0.000 1.071 315 L CA 2.097 56.885 54.840 -0.086 0.000 0.745 315 L CB -1.411 40.630 42.059 -0.029 0.000 0.892 315 L HN 0.324 nan 8.230 nan 0.000 0.431 316 G N -1.483 107.195 108.800 -0.202 0.000 2.450 316 G HA2 -0.193 3.767 3.960 0.000 0.000 0.220 316 G HA3 -0.193 3.767 3.960 0.000 0.000 0.220 316 G C 1.548 176.224 174.900 -0.373 0.000 1.130 316 G CA 1.044 45.977 45.100 -0.278 0.000 0.760 316 G HN 0.342 nan 8.290 nan 0.000 0.557 317 V N 0.414 120.057 119.914 -0.451 0.000 2.307 317 V HA -0.095 4.025 4.120 0.000 0.000 0.245 317 V C 2.665 178.606 176.094 -0.256 0.000 1.045 317 V CA 1.526 63.562 62.300 -0.440 0.000 1.024 317 V CB -0.394 31.221 31.823 -0.348 0.000 0.651 317 V HN 0.345 nan 8.190 nan 0.000 0.449 318 L N 0.013 121.100 121.223 -0.226 0.000 2.012 318 L HA -0.216 4.124 4.340 0.000 0.000 0.210 318 L C 2.522 179.025 176.870 -0.612 0.000 1.073 318 L CA 2.398 56.979 54.840 -0.431 0.000 0.748 318 L CB -0.918 40.845 42.059 -0.493 0.000 0.891 318 L HN 0.510 nan 8.230 nan 0.000 0.431 319 C N -1.391 117.718 119.300 -0.318 0.000 2.413 319 C HA -0.255 4.205 4.460 0.000 0.000 0.276 319 C C 2.760 177.743 174.990 -0.011 0.000 1.248 319 C CA 1.122 60.092 59.018 -0.080 0.000 1.742 319 C CB -1.107 26.615 27.740 -0.031 0.000 2.017 319 C HN 0.701 nan 8.230 nan 0.000 0.481 320 Y N 1.660 121.832 120.300 -0.213 0.000 2.114 320 Y HA -0.150 4.400 4.550 0.000 0.000 0.284 320 Y C 2.465 178.294 175.900 -0.119 0.000 1.143 320 Y CA 2.504 60.495 58.100 -0.182 0.000 1.135 320 Y CB -0.833 37.422 38.460 -0.342 0.000 0.980 320 Y HN 0.524 nan 8.280 nan 0.000 0.499 321 E N -0.681 119.594 120.200 0.124 0.000 2.160 321 E HA -0.211 4.139 4.350 0.000 0.000 0.195 321 E C 1.919 178.576 176.600 0.096 0.000 0.991 321 E CA 1.349 57.803 56.400 0.090 0.000 0.810 321 E CB -0.354 29.382 29.700 0.061 0.000 0.742 321 E HN 0.426 nan 8.360 nan 0.000 0.466 322 F N 0.774 120.716 119.950 -0.012 0.000 2.075 322 F HA -0.121 4.406 4.527 0.000 0.000 0.297 322 F C 2.164 177.919 175.800 -0.075 0.000 1.113 322 F CA 0.984 58.947 58.000 -0.061 0.000 1.218 322 F CB -0.844 38.304 39.000 0.247 0.000 0.984 322 F HN 0.088 nan 8.300 nan 0.000 0.472 323 L N -1.191 120.159 121.223 0.212 0.000 2.313 323 L HA -0.096 4.244 4.340 0.000 0.000 0.214 323 L C 1.906 178.853 176.870 0.128 0.000 1.119 323 L CA 0.407 55.342 54.840 0.157 0.000 0.809 323 L CB -0.397 41.719 42.059 0.095 0.000 0.933 323 L HN -0.066 nan 8.230 nan 0.000 0.449 324 V N -1.334 118.556 119.914 -0.040 0.000 3.379 324 V HA 0.309 4.429 4.120 0.000 0.000 0.249 324 V C 1.585 177.693 176.094 0.023 0.000 1.184 324 V CA 0.874 63.172 62.300 -0.004 0.000 1.106 324 V CB 0.432 32.015 31.823 -0.400 0.000 0.826 324 V HN 0.543 nan 8.190 nan 0.000 0.465 325 G N 0.156 108.941 108.800 -0.025 0.000 2.176 325 G HA2 -0.029 3.931 3.960 0.000 0.000 0.232 325 G HA3 -0.029 3.931 3.960 0.000 0.000 0.232 325 G C 0.088 174.983 174.900 -0.009 0.000 0.986 325 G CA 0.639 45.711 45.100 -0.047 0.000 0.643 325 G HN 1.053 nan 8.290 nan 0.000 0.522 326 K N -0.471 119.951 120.400 0.038 0.000 2.562 326 K HA 0.841 5.161 4.320 0.000 0.000 0.267 326 K C -3.344 173.312 176.600 0.094 0.000 0.938 326 K CA -0.905 55.415 56.287 0.055 0.000 0.840 326 K CB 1.429 33.961 32.500 0.053 0.000 1.390 326 K HN 0.092 nan 8.250 nan 0.000 0.428 327 P HA 0.155 nan 4.420 nan 0.000 0.269 327 P C -1.781 175.302 177.300 -0.362 0.000 1.209 327 P CA -1.046 61.922 63.100 -0.219 0.000 0.776 327 P CB 0.857 32.355 31.700 -0.337 0.000 0.876 328 P HA -0.099 nan 4.420 nan 0.000 0.222 328 P C 0.297 176.974 177.300 -1.039 0.000 1.147 328 P CA 1.656 63.828 63.100 -1.547 0.000 0.790 328 P CB -0.045 30.092 31.700 -2.604 0.000 0.780 329 F N -0.492 119.255 119.950 -0.338 0.000 2.661 329 F HA 0.323 4.850 4.527 0.000 0.000 0.306 329 F C 1.071 176.793 175.800 -0.129 0.000 1.094 329 F CA -1.299 56.596 58.000 -0.176 0.000 1.254 329 F CB -0.641 38.281 39.000 -0.129 0.000 1.040 329 F HN -0.137 nan 8.300 nan 0.000 0.562 330 E N 1.765 121.936 120.200 -0.048 0.000 2.568 330 E HA 0.321 4.671 4.350 0.000 0.000 0.262 330 E C -0.168 176.436 176.600 0.007 0.000 0.961 330 E CA 0.208 56.592 56.400 -0.026 0.000 0.945 330 E CB 0.550 30.225 29.700 -0.041 0.000 0.924 330 E HN 0.316 nan 8.360 nan 0.000 0.467 331 A N 2.664 125.491 122.820 0.011 0.000 2.602 331 A HA 0.493 4.813 4.320 0.000 0.000 0.290 331 A C 0.331 177.921 177.584 0.010 0.000 1.114 331 A CA 0.084 52.129 52.037 0.014 0.000 0.683 331 A CB 0.694 19.707 19.000 0.021 0.000 1.281 331 A HN 0.694 nan 8.150 nan 0.000 0.416 332 N N -0.569 118.137 118.700 0.010 0.000 2.396 332 N HA 0.247 4.987 4.740 0.000 0.000 0.180 332 N C 0.828 176.342 175.510 0.007 0.000 1.028 332 N CA 1.973 55.028 53.050 0.009 0.000 0.893 332 N CB 0.024 38.516 38.487 0.008 0.000 0.967 332 N HN 0.856 nan 8.380 nan 0.000 0.440 333 T N -3.622 110.935 114.554 0.006 0.000 2.924 333 T HA 0.525 4.875 4.350 0.000 0.000 0.291 333 T C 1.262 175.962 174.700 -0.000 0.000 1.045 333 T CA 0.176 62.277 62.100 0.003 0.000 1.015 333 T CB 0.615 69.484 68.868 0.001 0.000 1.103 333 T HN 0.439 nan 8.240 nan 0.000 0.496 334 Y N -0.109 120.190 120.300 -0.003 0.000 2.184 334 Y HA 0.115 4.665 4.550 0.000 0.000 0.290 334 Y C 2.732 178.623 175.900 -0.014 0.000 1.129 334 Y CA 1.857 59.952 58.100 -0.008 0.000 1.144 334 Y CB -1.459 36.997 38.460 -0.008 0.000 0.995 334 Y HN 0.868 nan 8.280 nan 0.000 0.513 335 Q N 0.088 119.881 119.800 -0.012 0.000 2.364 335 Q HA -0.097 4.243 4.340 0.000 0.000 0.209 335 Q C 1.712 177.702 176.000 -0.017 0.000 0.977 335 Q CA 1.943 57.736 55.803 -0.017 0.000 0.885 335 Q CB -0.483 28.247 28.738 -0.013 0.000 0.941 335 Q HN 0.856 nan 8.270 nan 0.000 0.464 336 E N -1.294 118.900 120.200 -0.010 0.000 2.290 336 E HA 0.138 4.488 4.350 0.000 0.000 0.197 336 E C 2.348 178.948 176.600 -0.000 0.000 0.948 336 E CA 1.330 57.727 56.400 -0.004 0.000 0.895 336 E CB -0.005 29.698 29.700 0.005 0.000 0.865 336 E HN 0.617 nan 8.360 nan 0.000 0.486 337 T N -1.242 113.311 114.554 -0.001 0.000 2.951 337 T HA -0.102 4.248 4.350 0.000 0.000 0.268 337 T C 1.990 176.662 174.700 -0.047 0.000 1.073 337 T CA 1.692 63.796 62.100 0.006 0.000 1.134 337 T CB -0.804 68.069 68.868 0.008 0.000 0.884 337 T HN 0.291 nan 8.240 nan 0.000 0.479 338 Y N 0.912 121.180 120.300 -0.053 0.000 2.220 338 Y HA 0.278 4.828 4.550 0.000 0.000 0.291 338 Y C 3.045 178.890 175.900 -0.091 0.000 1.129 338 Y CA 1.990 60.041 58.100 -0.081 0.000 1.161 338 Y CB -1.284 37.140 38.460 -0.060 0.000 0.997 338 Y HN 0.600 nan 8.280 nan 0.000 0.522 339 K N 0.668 121.033 120.400 -0.059 0.000 2.025 339 K HA -0.076 4.244 4.320 0.000 0.000 0.207 339 K C 2.373 178.938 176.600 -0.059 0.000 1.049 339 K CA 2.271 58.527 56.287 -0.052 0.000 0.933 339 K CB -1.564 30.918 32.500 -0.030 0.000 0.714 339 K HN 0.858 nan 8.250 nan 0.000 0.438 340 R N 0.790 121.266 120.500 -0.040 0.000 2.120 340 R HA 0.145 4.485 4.340 0.000 0.000 0.234 340 R C 2.445 178.638 176.300 -0.179 0.000 1.123 340 R CA 1.685 57.787 56.100 0.004 0.000 0.975 340 R CB -0.993 29.386 30.300 0.132 0.000 0.866 340 R HN 0.641 nan 8.270 nan 0.000 0.446 341 I N -0.213 120.121 120.570 -0.393 0.000 2.406 341 I HA -0.134 4.036 4.170 0.000 0.000 0.249 341 I C 2.781 178.698 176.117 -0.333 0.000 1.122 341 I CA 1.352 62.219 61.300 -0.723 0.000 1.431 341 I CB -0.131 37.515 38.000 -0.590 0.000 1.087 341 I HN 0.429 nan 8.210 nan 0.000 0.424 342 S N 1.048 116.634 115.700 -0.189 0.000 2.383 342 S HA -0.211 4.259 4.470 0.000 0.000 0.229 342 S C 2.178 176.756 174.600 -0.037 0.000 1.030 342 S CA 1.942 60.100 58.200 -0.070 0.000 1.002 342 S CB -0.178 62.981 63.200 -0.068 0.000 0.829 342 S HN 0.503 nan 8.310 nan 0.000 0.467 343 R N 0.212 120.678 120.500 -0.057 0.000 2.432 343 R HA 0.558 4.898 4.340 0.000 0.000 0.260 343 R C 1.086 177.411 176.300 0.042 0.000 0.935 343 R CA 0.568 56.636 56.100 -0.052 0.000 1.080 343 R CB -1.424 28.848 30.300 -0.047 0.000 1.155 343 R HN 1.368 nan 8.270 nan 0.000 0.531 344 V N -0.939 119.042 119.914 0.112 0.000 5.889 344 V HA -0.240 3.880 4.120 0.000 0.000 0.209 344 V C -0.721 175.601 176.094 0.381 0.000 0.681 344 V CA 1.081 63.588 62.300 0.345 0.000 0.547 344 V CB -2.388 29.709 31.823 0.457 0.000 0.309 344 V HN 0.678 nan 8.190 nan 0.000 0.471 345 E N 3.693 124.116 120.200 0.372 0.000 2.073 345 E HA 0.756 5.106 4.350 0.000 0.000 0.269 345 E C -0.304 176.488 176.600 0.321 0.000 0.917 345 E CA -0.112 56.413 56.400 0.209 0.000 0.757 345 E CB 1.256 31.021 29.700 0.108 0.000 1.111 345 E HN 0.963 nan 8.360 nan 0.000 0.410 346 F N -0.579 119.333 119.950 -0.064 0.000 2.678 346 F HA 0.601 5.128 4.527 -0.000 0.000 0.308 346 F C -0.926 174.651 175.800 -0.371 0.000 1.118 346 F CA -0.968 56.849 58.000 -0.306 0.000 0.959 346 F CB 1.272 39.851 39.000 -0.701 0.000 1.305 346 F HN 0.135 nan 8.300 nan 0.000 0.443 347 T N -0.884 113.458 114.554 -0.353 0.000 2.901 347 T HA 0.754 5.104 4.350 0.000 0.000 0.293 347 T C -1.292 173.260 174.700 -0.247 0.000 1.084 347 T CA -0.780 61.087 62.100 -0.387 0.000 1.008 347 T CB 1.926 70.690 68.868 -0.173 0.000 1.170 347 T HN 0.533 nan 8.240 nan 0.000 0.509 348 F N 1.036 120.992 119.950 0.010 0.000 2.421 348 F HA 0.568 5.095 4.527 0.000 0.000 0.337 348 F C -1.716 173.981 175.800 -0.171 0.000 1.105 348 F CA -2.062 55.905 58.000 -0.056 0.000 1.049 348 F CB 0.664 39.585 39.000 -0.131 0.000 1.139 348 F HN 0.416 nan 8.300 nan 0.000 0.479 349 P HA -0.041 nan 4.420 nan 0.000 0.304 349 P C -0.022 177.170 177.300 -0.180 0.000 1.332 349 P CA 0.465 63.455 63.100 -0.183 0.000 0.807 349 P CB 0.491 31.937 31.700 -0.425 0.000 1.545 350 D N -2.347 117.985 120.400 -0.114 0.000 2.449 350 D HA 0.063 4.703 4.640 0.000 0.000 0.210 350 D C 1.456 177.746 176.300 -0.017 0.000 1.094 350 D CA 0.436 54.413 54.000 -0.038 0.000 0.846 350 D CB -0.371 40.458 40.800 0.048 0.000 1.003 350 D HN 0.329 nan 8.370 nan 0.000 0.504 351 F N 0.550 120.490 119.950 -0.016 0.000 2.335 351 F HA 0.168 4.695 4.527 -0.000 0.000 0.296 351 F C 0.893 176.667 175.800 -0.044 0.000 1.091 351 F CA -0.363 57.623 58.000 -0.023 0.000 1.399 351 F CB -0.903 38.087 39.000 -0.018 0.000 1.067 351 F HN -0.369 nan 8.300 nan 0.000 0.520 352 V N 3.786 123.264 119.914 -0.727 0.000 2.506 352 V HA -0.033 4.087 4.120 0.000 0.000 0.296 352 V C 1.093 177.002 176.094 -0.309 0.000 1.004 352 V CA 0.399 62.412 62.300 -0.478 0.000 1.150 352 V CB -0.755 30.719 31.823 -0.581 0.000 0.911 352 V HN 0.596 nan 8.190 nan 0.000 0.476 353 T N 2.032 116.477 114.554 -0.181 0.000 2.766 353 T HA 0.348 4.698 4.350 0.000 0.000 0.295 353 T C 1.467 176.005 174.700 -0.270 0.000 1.024 353 T CA 0.235 62.251 62.100 -0.139 0.000 1.018 353 T CB 1.039 69.925 68.868 0.030 0.000 1.002 353 T HN 0.832 nan 8.240 nan 0.000 0.532 354 E N 1.056 121.154 120.200 -0.170 0.000 2.038 354 E HA -0.025 4.325 4.350 0.000 0.000 0.195 354 E C 2.455 178.944 176.600 -0.184 0.000 1.000 354 E CA 1.969 58.263 56.400 -0.178 0.000 0.803 354 E CB -1.770 27.884 29.700 -0.075 0.000 0.750 354 E HN 0.976 nan 8.360 nan 0.000 0.448 355 G N 0.423 109.181 108.800 -0.070 0.000 2.469 355 G HA2 -0.031 3.929 3.960 0.000 0.000 0.219 355 G HA3 -0.031 3.929 3.960 0.000 0.000 0.219 355 G C 2.031 176.666 174.900 -0.441 0.000 1.150 355 G CA 2.214 47.333 45.100 0.031 0.000 0.763 355 G HN 0.977 nan 8.290 nan 0.000 0.561 356 A N 0.618 122.798 122.820 -1.067 0.000 1.898 356 A HA 0.063 4.383 4.320 0.000 0.000 0.216 356 A C 2.448 179.563 177.584 -0.781 0.000 1.181 356 A CA 1.434 52.607 52.037 -1.439 0.000 0.620 356 A CB -0.329 17.859 19.000 -1.354 0.000 0.819 356 A HN 0.354 nan 8.150 nan 0.000 0.442 357 R N -0.524 119.542 120.500 -0.723 0.000 2.081 357 R HA -0.161 4.179 4.340 0.000 0.000 0.235 357 R C 1.947 178.041 176.300 -0.342 0.000 1.131 357 R CA 1.598 57.183 56.100 -0.858 0.000 0.960 357 R CB -0.461 29.198 30.300 -1.068 0.000 0.856 357 R HN 0.665 nan 8.270 nan 0.000 0.436 358 D N 0.668 120.932 120.400 -0.227 0.000 2.097 358 D HA -0.173 4.467 4.640 0.000 0.000 0.195 358 D C 1.810 178.115 176.300 0.008 0.000 0.989 358 D CA 0.831 54.821 54.000 -0.017 0.000 0.827 358 D CB 0.042 40.919 40.800 0.129 0.000 0.966 358 D HN 0.030 nan 8.370 nan 0.000 0.456 359 L N 0.215 121.320 121.223 -0.197 0.000 2.056 359 L HA -0.008 4.332 4.340 0.000 0.000 0.207 359 L C 2.108 178.888 176.870 -0.150 0.000 1.078 359 L CA 1.395 56.044 54.840 -0.319 0.000 0.749 359 L CB -0.339 41.313 42.059 -0.680 0.000 0.901 359 L HN 0.206 nan 8.230 nan 0.000 0.433 360 I N -1.421 119.066 120.570 -0.139 0.000 2.252 360 I HA -0.249 3.921 4.170 0.000 0.000 0.245 360 I C 2.347 178.506 176.117 0.069 0.000 1.102 360 I CA 1.194 62.469 61.300 -0.041 0.000 1.385 360 I CB -0.531 37.526 38.000 0.096 0.000 1.064 360 I HN 0.161 nan 8.210 nan 0.000 0.414 361 S N 0.236 116.063 115.700 0.213 0.000 2.399 361 S HA -0.155 4.315 4.470 0.000 0.000 0.231 361 S C 2.111 176.810 174.600 0.165 0.000 1.022 361 S CA 1.162 59.532 58.200 0.284 0.000 0.983 361 S CB -0.272 63.088 63.200 0.267 0.000 0.803 361 S HN 0.351 nan 8.310 nan 0.000 0.480 362 R N 0.462 121.025 120.500 0.105 0.000 2.093 362 R HA 0.136 4.476 4.340 0.000 0.000 0.224 362 R C 2.031 178.377 176.300 0.077 0.000 1.101 362 R CA 0.750 56.908 56.100 0.097 0.000 0.979 362 R CB -0.187 30.174 30.300 0.102 0.000 0.877 362 R HN 0.352 nan 8.270 nan 0.000 0.441 363 L N 0.524 121.758 121.223 0.019 0.000 2.156 363 L HA -0.054 4.286 4.340 0.000 0.000 0.208 363 L C 1.057 177.893 176.870 -0.057 0.000 1.095 363 L CA 0.672 55.501 54.840 -0.018 0.000 0.770 363 L CB 0.036 42.041 42.059 -0.090 0.000 0.914 363 L HN 0.160 nan 8.230 nan 0.000 0.439 364 L N 0.891 122.034 121.223 -0.133 0.000 2.934 364 L HA 0.138 4.478 4.340 0.000 0.000 0.233 364 L C -0.047 176.967 176.870 0.240 0.000 1.358 364 L CA -0.179 54.511 54.840 -0.251 0.000 1.233 364 L CB -0.460 41.285 42.059 -0.524 0.000 1.594 364 L HN 0.013 nan 8.230 nan 0.000 0.439 365 K N -0.362 120.229 120.400 0.318 0.000 2.172 365 K HA 0.093 4.413 4.320 0.000 0.000 0.276 365 K C 0.740 177.574 176.600 0.391 0.000 1.013 365 K CA -0.365 56.115 56.287 0.322 0.000 0.913 365 K CB 1.648 34.275 32.500 0.211 0.000 1.055 365 K HN 0.102 nan 8.250 nan 0.000 0.461 366 H N 1.642 120.854 119.070 0.237 0.000 2.319 366 H HA -0.101 4.455 4.556 0.000 0.000 0.299 366 H C 0.349 175.708 175.328 0.051 0.000 1.092 366 H CA 1.671 57.787 56.048 0.113 0.000 1.302 366 H CB 0.350 30.147 29.762 0.059 0.000 1.373 366 H HN 0.420 nan 8.280 nan 0.000 0.497 367 N N -0.007 118.768 118.700 0.126 0.000 2.472 367 N HA 0.010 4.750 4.740 0.000 0.000 0.277 367 N C -1.884 173.647 175.510 0.035 0.000 1.081 367 N CA -1.537 51.539 53.050 0.043 0.000 0.973 367 N CB 1.509 40.051 38.487 0.092 0.000 1.105 367 N HN 0.117 nan 8.380 nan 0.000 0.470 368 P HA -0.107 nan 4.420 nan 0.000 0.212 368 P C 1.173 178.484 177.300 0.019 0.000 1.178 368 P CA 1.624 64.720 63.100 -0.006 0.000 0.915 368 P CB 0.203 31.862 31.700 -0.068 0.000 0.788 369 S N -0.517 115.187 115.700 0.007 0.000 2.407 369 S HA -0.260 4.210 4.470 0.000 0.000 0.235 369 S C 1.797 176.422 174.600 0.042 0.000 1.036 369 S CA 1.323 59.534 58.200 0.018 0.000 1.013 369 S CB -0.979 62.230 63.200 0.015 0.000 0.820 369 S HN 0.397 nan 8.310 nan 0.000 0.476 370 Q N 0.143 119.977 119.800 0.058 0.000 2.435 370 Q HA 0.077 4.417 4.340 0.000 0.000 0.207 370 Q C 0.449 176.502 176.000 0.088 0.000 0.956 370 Q CA 0.374 56.222 55.803 0.074 0.000 0.917 370 Q CB 0.090 28.882 28.738 0.090 0.000 0.997 370 Q HN 0.469 nan 8.270 nan 0.000 0.497 371 R N 1.811 122.367 120.500 0.092 0.000 2.582 371 R HA 0.184 4.524 4.340 0.000 0.000 0.271 371 R C -2.171 174.181 176.300 0.086 0.000 1.078 371 R CA -1.612 54.549 56.100 0.103 0.000 1.127 371 R CB 0.046 30.419 30.300 0.121 0.000 1.038 371 R HN 0.004 nan 8.270 nan 0.000 0.500 372 P HA 0.021 nan 4.420 nan 0.000 0.273 372 P C -0.562 176.789 177.300 0.085 0.000 1.250 372 P CA -0.062 63.090 63.100 0.086 0.000 0.793 372 P CB 0.654 32.412 31.700 0.097 0.000 1.011 373 M N 0.643 120.292 119.600 0.083 0.000 2.359 373 M HA 0.195 4.675 4.480 0.000 0.000 0.322 373 M C 1.869 178.222 176.300 0.089 0.000 1.166 373 M CA -0.685 54.666 55.300 0.086 0.000 1.067 373 M CB 0.251 32.897 32.600 0.076 0.000 1.523 373 M HN 0.281 nan 8.290 nan 0.000 0.467 374 L N 1.426 122.703 121.223 0.091 0.000 2.127 374 L HA -0.297 4.043 4.340 0.000 0.000 0.211 374 L C 3.016 179.929 176.870 0.072 0.000 1.089 374 L CA 1.817 56.700 54.840 0.070 0.000 0.757 374 L CB -0.888 41.196 42.059 0.041 0.000 0.899 374 L HN 0.931 nan 8.230 nan 0.000 0.434 375 R N 0.507 121.052 120.500 0.074 0.000 2.081 375 R HA -0.185 4.155 4.340 0.000 0.000 0.235 375 R C 1.943 178.291 176.300 0.081 0.000 1.131 375 R CA 1.817 57.961 56.100 0.072 0.000 0.960 375 R CB -1.257 29.083 30.300 0.066 0.000 0.856 375 R HN 0.494 nan 8.270 nan 0.000 0.436 376 E N 0.123 120.375 120.200 0.088 0.000 2.110 376 E HA -0.091 4.259 4.350 0.000 0.000 0.193 376 E C 2.148 178.833 176.600 0.142 0.000 0.988 376 E CA 1.234 57.697 56.400 0.105 0.000 0.804 376 E CB -0.098 29.664 29.700 0.104 0.000 0.745 376 E HN 0.350 nan 8.360 nan 0.000 0.458 377 V N 1.207 121.197 119.914 0.127 0.000 2.261 377 V HA -0.247 3.873 4.120 0.000 0.000 0.246 377 V C 2.170 178.354 176.094 0.151 0.000 1.047 377 V CA 1.230 63.612 62.300 0.136 0.000 1.015 377 V CB -0.372 31.507 31.823 0.093 0.000 0.642 377 V HN 0.285 nan 8.190 nan 0.000 0.446 378 L N 0.005 121.296 121.223 0.113 0.000 2.127 378 L HA -0.159 4.181 4.340 0.000 0.000 0.211 378 L C 2.258 179.191 176.870 0.106 0.000 1.089 378 L CA 1.814 56.713 54.840 0.099 0.000 0.757 378 L CB -1.263 40.842 42.059 0.077 0.000 0.899 378 L HN 0.493 nan 8.230 nan 0.000 0.434 379 E N -2.104 118.163 120.200 0.113 0.000 2.479 379 E HA -0.036 4.314 4.350 0.000 0.000 0.193 379 E C 0.400 177.073 176.600 0.122 0.000 1.049 379 E CA -0.243 56.214 56.400 0.095 0.000 0.870 379 E CB 0.108 29.847 29.700 0.066 0.000 0.944 379 E HN 0.373 nan 8.360 nan 0.000 0.492 380 H N 1.383 120.503 119.070 0.083 0.000 2.848 380 H HA 0.004 4.560 4.556 0.000 0.000 0.341 380 H C -1.797 173.598 175.328 0.112 0.000 1.060 380 H CA -1.412 54.700 56.048 0.107 0.000 1.444 380 H CB 1.336 31.186 29.762 0.147 0.000 1.446 380 H HN -0.135 nan 8.280 nan 0.000 0.583 381 P HA -0.203 nan 4.420 nan 0.000 0.216 381 P C 1.399 178.844 177.300 0.243 0.000 1.157 381 P CA 1.642 64.787 63.100 0.075 0.000 0.880 381 P CB -0.220 31.455 31.700 -0.041 0.000 0.791 382 W N -0.022 121.474 121.300 0.328 0.000 2.338 382 W HA -0.175 4.485 4.660 0.000 0.000 0.304 382 W C 1.880 178.473 176.519 0.124 0.000 1.212 382 W CA 1.346 58.810 57.345 0.199 0.000 1.264 382 W CB -0.668 28.893 29.460 0.170 0.000 1.142 382 W HN -0.206 nan 8.180 nan 0.000 0.512 383 I N 0.607 121.308 120.570 0.217 0.000 2.133 383 I HA -0.272 3.898 4.170 0.000 0.000 0.238 383 I C 2.627 178.690 176.117 -0.091 0.000 1.074 383 I CA 2.342 63.632 61.300 -0.017 0.000 1.342 383 I CB -1.929 36.161 38.000 0.150 0.000 1.053 383 I HN 0.141 nan 8.210 nan 0.000 0.404 384 T N -0.249 114.306 114.554 0.003 0.000 2.833 384 T HA -0.070 4.280 4.350 0.000 0.000 0.269 384 T C 1.904 176.562 174.700 -0.070 0.000 1.054 384 T CA 1.209 63.295 62.100 -0.023 0.000 1.135 384 T CB -0.477 68.397 68.868 0.010 0.000 0.869 384 T HN 0.291 nan 8.240 nan 0.000 0.466 385 A N 1.642 124.407 122.820 -0.091 0.000 2.067 385 A HA 0.120 4.440 4.320 0.000 0.000 0.217 385 A C 2.309 179.778 177.584 -0.192 0.000 1.156 385 A CA 0.826 52.796 52.037 -0.112 0.000 0.683 385 A CB -0.256 18.699 19.000 -0.075 0.000 0.808 385 A HN 0.559 nan 8.150 nan 0.000 0.455 386 N N -0.837 117.669 118.700 -0.324 0.000 2.273 386 N HA 0.048 4.788 4.740 0.000 0.000 0.192 386 N C 0.499 175.824 175.510 -0.309 0.000 1.132 386 N CA 0.282 53.101 53.050 -0.386 0.000 0.887 386 N CB 0.379 38.442 38.487 -0.707 0.000 1.048 386 N HN 0.327 nan 8.380 nan 0.000 0.490 387 S N 0.109 115.656 115.700 -0.255 0.000 2.585 387 S HA 0.593 5.063 4.470 0.000 0.000 0.273 387 S C 0.178 174.701 174.600 -0.128 0.000 1.339 387 S CA 0.185 58.280 58.200 -0.176 0.000 1.028 387 S CB 0.721 63.853 63.200 -0.114 0.000 0.906 387 S HN 0.501 nan 8.310 nan 0.000 0.528 388 S N 0.000 115.634 115.700 -0.110 0.000 2.498 388 S HA 0.000 4.470 4.470 0.000 0.000 0.327 388 S CA 0.000 nan 58.200 nan 0.000 1.107 388 S CB 0.000 nan 63.200 nan 0.000 0.593 388 S HN 0.000 nan 8.310 nan 0.000 0.517