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 2zr1_1_C DATA FIRST_RESID 1 DATA SEQUENCE QDPIKFTTGS ATPASYNQFI DALRERLTGG LIYGIPVLRD PSTVEKPNQY DATA SEQUENCE VTVELSYSDT VSIQLGIDLT NAYVVAYRAG SESFFFRNAP ASASTYLFTG DATA SEQUENCE TQQYSLPFDG NYDDLEKWAH QSRQRISLGL EALRQGIKFL RSGASDDEEI DATA SEQUENCE ARTLIVIIQM VAEAARFRYV SKLVVISLSN RAAFQPDPSM LSLENTWEPL DATA SEQUENCE SRAVQHTVQD TFPQNVTLIN VRQERVVVSS LSHPSVSALA LMLFVCNPLN 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.030 176.000 0.050 0.000 1.003 1 Q CA 0.000 55.827 55.803 0.040 0.000 1.022 1 Q CB 0.000 28.762 28.738 0.041 0.000 1.108 2 D N 0.917 121.351 120.400 0.057 0.000 2.751 2 D HA 0.363 5.003 4.640 0.000 0.000 0.236 2 D C -2.689 173.655 176.300 0.073 0.000 1.196 2 D CA -0.764 53.275 54.000 0.065 0.000 0.741 2 D CB 1.830 42.677 40.800 0.078 0.000 1.474 2 D HN 0.129 nan 8.370 nan 0.000 0.452 3 P HA 0.456 nan 4.420 nan 0.000 0.277 3 P C 0.011 177.375 177.300 0.106 0.000 1.276 3 P CA -0.384 62.763 63.100 0.078 0.000 0.788 3 P CB 0.427 32.163 31.700 0.060 0.000 1.114 4 I N -2.346 118.295 120.570 0.120 0.000 7.519 4 I HA -0.269 3.901 4.170 0.000 0.000 0.126 4 I C 0.467 176.734 176.117 0.249 0.000 1.690 4 I CA 0.759 62.163 61.300 0.173 0.000 2.282 4 I CB -0.957 37.118 38.000 0.124 0.000 3.386 4 I HN 0.493 nan 8.210 nan 0.000 0.238 5 K N 5.095 125.663 120.400 0.279 0.000 2.433 5 K HA 0.740 5.060 4.320 0.000 0.000 0.252 5 K C -1.492 175.269 176.600 0.267 0.000 1.015 5 K CA -0.762 55.674 56.287 0.248 0.000 0.860 5 K CB 2.473 35.061 32.500 0.145 0.000 1.359 5 K HN 0.134 nan 8.250 nan 0.000 0.452 6 F N 1.570 121.429 119.950 -0.152 0.000 2.828 6 F HA 0.302 4.829 4.527 0.000 0.000 0.355 6 F C -0.987 174.680 175.800 -0.223 0.000 1.200 6 F CA -0.554 57.201 58.000 -0.409 0.000 1.062 6 F CB 1.446 39.700 39.000 -1.244 0.000 1.351 6 F HN 0.363 nan 8.300 nan 0.000 0.504 7 T N 3.568 117.899 114.554 -0.371 0.000 3.781 7 T HA 0.054 4.404 4.350 0.000 0.000 0.286 7 T C 1.766 176.081 174.700 -0.641 0.000 1.277 7 T CA 0.713 62.583 62.100 -0.382 0.000 1.136 7 T CB -0.173 68.593 68.868 -0.169 0.000 1.202 7 T HN 0.757 nan 8.240 nan 0.000 0.884 8 T N 0.124 114.145 114.554 -0.888 0.000 2.778 8 T HA -0.147 4.203 4.350 0.000 0.000 0.269 8 T C 2.451 176.873 174.700 -0.463 0.000 1.050 8 T CA 1.434 63.039 62.100 -0.825 0.000 1.137 8 T CB -0.704 67.801 68.868 -0.605 0.000 0.860 8 T HN 0.531 nan 8.240 nan 0.000 0.468 9 G N 1.230 109.815 108.800 -0.358 0.000 2.532 9 G HA2 -0.164 3.796 3.960 0.000 0.000 0.222 9 G HA3 -0.164 3.796 3.960 0.000 0.000 0.222 9 G C 1.474 176.252 174.900 -0.203 0.000 1.102 9 G CA 1.238 46.176 45.100 -0.270 0.000 0.742 9 G HN 0.954 nan 8.290 nan 0.000 0.577 10 S N -1.267 114.316 115.700 -0.195 0.000 2.952 10 S HA 0.684 5.154 4.470 0.000 0.000 0.251 10 S C 0.717 175.252 174.600 -0.108 0.000 1.021 10 S CA 0.399 58.525 58.200 -0.123 0.000 1.067 10 S CB 0.347 63.499 63.200 -0.079 0.000 1.002 10 S HN 0.690 nan 8.310 nan 0.000 0.574 11 A N 2.123 124.838 122.820 -0.175 0.000 2.586 11 A HA 0.479 4.799 4.320 0.000 0.000 0.231 11 A C 0.762 178.361 177.584 0.026 0.000 1.055 11 A CA 0.859 52.846 52.037 -0.083 0.000 0.756 11 A CB -0.321 18.599 19.000 -0.134 0.000 0.988 11 A HN 1.226 nan 8.150 nan 0.000 0.509 12 T N -0.668 113.964 114.554 0.130 0.000 2.853 12 T HA 0.598 4.948 4.350 0.000 0.000 0.311 12 T C -2.498 172.307 174.700 0.175 0.000 1.307 12 T CA -1.264 60.901 62.100 0.108 0.000 1.019 12 T CB 1.600 70.514 68.868 0.077 0.000 1.264 12 T HN 0.178 nan 8.240 nan 0.000 0.497 13 P HA -0.145 nan 4.420 nan 0.000 0.216 13 P C 1.641 179.040 177.300 0.166 0.000 1.154 13 P CA 2.137 65.328 63.100 0.151 0.000 0.865 13 P CB -0.200 31.548 31.700 0.081 0.000 0.789 14 A N -0.216 122.678 122.820 0.123 0.000 1.841 14 A HA -0.180 4.140 4.320 0.000 0.000 0.214 14 A C 2.410 180.074 177.584 0.134 0.000 1.195 14 A CA 2.467 54.565 52.037 0.101 0.000 0.611 14 A CB -1.651 17.394 19.000 0.075 0.000 0.835 14 A HN 0.320 nan 8.150 nan 0.000 0.443 15 S N -1.367 114.441 115.700 0.181 0.000 2.383 15 S HA -0.266 4.204 4.470 0.000 0.000 0.229 15 S C 1.944 176.742 174.600 0.330 0.000 1.030 15 S CA 1.677 60.025 58.200 0.247 0.000 1.002 15 S CB -0.832 62.530 63.200 0.271 0.000 0.829 15 S HN 0.601 nan 8.310 nan 0.000 0.467 16 Y N 3.535 123.956 120.300 0.202 0.000 2.114 16 Y HA -0.043 4.507 4.550 0.000 0.000 0.284 16 Y C 2.203 178.124 175.900 0.036 0.000 1.143 16 Y CA 1.575 59.716 58.100 0.068 0.000 1.135 16 Y CB -0.898 37.613 38.460 0.085 0.000 0.980 16 Y HN 0.209 nan 8.280 nan 0.000 0.499 17 N N 0.326 118.976 118.700 -0.083 0.000 2.289 17 N HA -0.172 4.568 4.740 0.000 0.000 0.184 17 N C 1.621 177.056 175.510 -0.125 0.000 1.016 17 N CA 1.524 54.468 53.050 -0.175 0.000 0.872 17 N CB -0.241 38.216 38.487 -0.050 0.000 0.973 17 N HN 0.636 nan 8.380 nan 0.000 0.433 18 Q N -0.834 118.956 119.800 -0.017 0.000 2.245 18 Q HA -0.028 4.312 4.340 0.000 0.000 0.201 18 Q C 1.540 177.552 176.000 0.021 0.000 0.955 18 Q CA 0.451 56.262 55.803 0.013 0.000 0.870 18 Q CB -0.058 28.723 28.738 0.072 0.000 0.945 18 Q HN 0.307 nan 8.270 nan 0.000 0.461 19 F N 1.649 121.501 119.950 -0.164 0.000 2.098 19 F HA -0.153 4.374 4.527 0.000 0.000 0.294 19 F C 1.788 177.427 175.800 -0.268 0.000 1.107 19 F CA 0.923 58.794 58.000 -0.214 0.000 1.234 19 F CB -0.126 38.601 39.000 -0.455 0.000 1.002 19 F HN -0.089 nan 8.300 nan 0.000 0.472 20 I N 0.927 121.134 120.570 -0.606 0.000 2.226 20 I HA -0.260 3.910 4.170 0.000 0.000 0.245 20 I C 1.987 177.866 176.117 -0.397 0.000 1.100 20 I CA 1.341 62.257 61.300 -0.641 0.000 1.374 20 I CB -1.612 36.053 38.000 -0.560 0.000 1.057 20 I HN 0.177 nan 8.210 nan 0.000 0.413 21 D N 1.438 121.681 120.400 -0.263 0.000 2.158 21 D HA -0.166 4.474 4.640 0.000 0.000 0.197 21 D C 2.259 178.468 176.300 -0.151 0.000 0.995 21 D CA 1.687 55.589 54.000 -0.162 0.000 0.846 21 D CB -0.029 40.713 40.800 -0.097 0.000 0.941 21 D HN 0.364 nan 8.370 nan 0.000 0.456 22 A N 0.922 123.642 122.820 -0.167 0.000 1.855 22 A HA -0.127 4.193 4.320 0.000 0.000 0.215 22 A C 2.196 179.682 177.584 -0.163 0.000 1.191 22 A CA 0.928 52.891 52.037 -0.123 0.000 0.613 22 A CB -0.800 18.161 19.000 -0.065 0.000 0.829 22 A HN 0.213 nan 8.150 nan 0.000 0.442 23 L N 0.065 121.112 121.223 -0.294 0.000 2.042 23 L HA -0.175 4.165 4.340 0.000 0.000 0.210 23 L C 2.504 179.264 176.870 -0.183 0.000 1.076 23 L CA 1.909 56.588 54.840 -0.269 0.000 0.749 23 L CB -0.569 41.231 42.059 -0.432 0.000 0.893 23 L HN 0.347 nan 8.230 nan 0.000 0.432 24 R N -0.578 119.809 120.500 -0.188 0.000 2.070 24 R HA -0.214 4.126 4.340 0.000 0.000 0.232 24 R C 2.256 178.509 176.300 -0.078 0.000 1.138 24 R CA 1.788 57.812 56.100 -0.127 0.000 0.936 24 R CB -0.600 29.627 30.300 -0.122 0.000 0.839 24 R HN 0.526 nan 8.270 nan 0.000 0.429 25 E N 0.676 120.833 120.200 -0.072 0.000 2.118 25 E HA -0.250 4.100 4.350 0.000 0.000 0.195 25 E C 2.070 178.648 176.600 -0.037 0.000 0.992 25 E CA 1.089 57.462 56.400 -0.044 0.000 0.804 25 E CB 0.068 29.745 29.700 -0.039 0.000 0.741 25 E HN -0.003 nan 8.360 nan 0.000 0.458 26 R N 0.384 120.857 120.500 -0.046 0.000 2.120 26 R HA -0.067 4.273 4.340 0.000 0.000 0.234 26 R C 2.046 178.329 176.300 -0.028 0.000 1.123 26 R CA 1.243 57.323 56.100 -0.034 0.000 0.975 26 R CB -0.230 30.048 30.300 -0.036 0.000 0.866 26 R HN 0.262 nan 8.270 nan 0.000 0.446 27 L N -0.719 120.485 121.223 -0.031 0.000 2.416 27 L HA 0.165 4.505 4.340 0.000 0.000 0.216 27 L C 0.344 177.214 176.870 0.000 0.000 1.098 27 L CA 0.207 55.039 54.840 -0.012 0.000 0.840 27 L CB -0.088 41.963 42.059 -0.013 0.000 0.981 27 L HN -0.047 nan 8.230 nan 0.000 0.462 28 T N 0.903 115.453 114.554 -0.007 0.000 2.751 28 T HA 0.074 4.424 4.350 0.000 0.000 0.279 28 T C 1.236 175.934 174.700 -0.003 0.000 0.941 28 T CA 0.432 62.535 62.100 0.005 0.000 1.192 28 T CB 1.067 69.933 68.868 -0.002 0.000 0.883 28 T HN 0.400 nan 8.240 nan 0.000 0.534 29 G N 2.205 111.007 108.800 0.004 0.000 2.603 29 G HA2 0.501 4.461 3.960 0.000 0.000 0.214 29 G HA3 0.501 4.461 3.960 0.000 0.000 0.214 29 G C 0.618 175.510 174.900 -0.013 0.000 1.140 29 G CA 0.214 45.300 45.100 -0.024 0.000 0.800 29 G HN 0.957 nan 8.290 nan 0.000 0.533 30 G N -1.246 107.563 108.800 0.016 0.000 2.554 30 G HA2 0.481 4.441 3.960 0.000 0.000 0.306 30 G HA3 0.481 4.441 3.960 0.000 0.000 0.306 30 G C -2.392 172.519 174.900 0.018 0.000 1.320 30 G CA -0.613 44.497 45.100 0.016 0.000 0.800 30 G HN 0.346 nan 8.290 nan 0.000 0.481 31 L N 0.017 121.241 121.223 0.002 0.000 2.410 31 L HA 0.813 5.153 4.340 0.000 0.000 0.270 31 L C -0.935 175.905 176.870 -0.050 0.000 0.983 31 L CA -0.820 54.016 54.840 -0.007 0.000 0.822 31 L CB 1.740 43.802 42.059 0.004 0.000 1.285 31 L HN 0.489 nan 8.230 nan 0.000 0.409 32 I N 5.606 126.127 120.570 -0.081 0.000 2.468 32 I HA 0.283 4.453 4.170 0.000 0.000 0.284 32 I C -0.801 175.223 176.117 -0.155 0.000 1.038 32 I CA -0.652 60.502 61.300 -0.245 0.000 1.083 32 I CB 1.139 38.938 38.000 -0.335 0.000 1.223 32 I HN 0.650 nan 8.210 nan 0.000 0.443 33 Y N 4.577 124.887 120.300 0.017 0.000 3.589 33 Y HA -0.289 4.261 4.550 0.000 0.000 0.218 33 Y C 1.573 177.492 175.900 0.032 0.000 1.234 33 Y CA 0.420 58.536 58.100 0.026 0.000 1.576 33 Y CB -1.472 37.010 38.460 0.037 0.000 1.487 33 Y HN 1.003 nan 8.280 nan 0.000 0.616 34 G N -0.174 108.711 108.800 0.143 0.000 2.189 34 G HA2 -0.336 3.624 3.960 0.000 0.000 0.267 34 G HA3 -0.336 3.624 3.960 0.000 0.000 0.267 34 G C 0.010 174.961 174.900 0.085 0.000 0.975 34 G CA 0.376 45.535 45.100 0.097 0.000 0.644 34 G HN 0.520 nan 8.290 nan 0.000 0.537 35 I N 1.404 122.028 120.570 0.090 0.000 2.377 35 I HA 0.330 4.500 4.170 0.000 0.000 0.293 35 I C -2.202 173.944 176.117 0.049 0.000 0.987 35 I CA -2.645 58.703 61.300 0.080 0.000 1.185 35 I CB 2.023 40.087 38.000 0.107 0.000 1.341 35 I HN -0.192 nan 8.210 nan 0.000 0.455 36 P HA 0.041 nan 4.420 nan 0.000 0.267 36 P C -0.850 176.483 177.300 0.054 0.000 1.205 36 P CA 0.118 63.243 63.100 0.041 0.000 0.765 36 P CB 0.811 32.531 31.700 0.034 0.000 0.828 37 V N 5.306 125.254 119.914 0.057 0.000 2.876 37 V HA 0.375 4.495 4.120 0.000 0.000 0.312 37 V C -0.761 175.406 176.094 0.121 0.000 1.085 37 V CA -1.058 61.294 62.300 0.088 0.000 0.945 37 V CB 1.837 33.706 31.823 0.077 0.000 1.017 37 V HN 0.168 nan 8.190 nan 0.000 0.428 38 L N 5.060 126.381 121.223 0.163 0.000 2.452 38 L HA 0.451 4.791 4.340 0.000 0.000 0.267 38 L C 0.946 177.865 176.870 0.082 0.000 1.188 38 L CA 0.377 55.297 54.840 0.135 0.000 0.821 38 L CB 0.079 42.248 42.059 0.183 0.000 1.102 38 L HN 0.641 nan 8.230 nan 0.000 0.470 39 R N 1.022 121.499 120.500 -0.038 0.000 2.585 39 R HA 0.004 4.344 4.340 0.000 0.000 0.275 39 R C -0.204 175.848 176.300 -0.414 0.000 1.018 39 R CA -0.456 55.528 56.100 -0.193 0.000 1.072 39 R CB -0.053 30.155 30.300 -0.153 0.000 0.953 39 R HN 0.472 nan 8.270 nan 0.000 0.419 40 D N 3.865 123.727 120.400 -0.897 0.000 2.472 40 D HA -0.016 4.624 4.640 0.000 0.000 0.248 40 D C -1.526 174.455 176.300 -0.533 0.000 1.174 40 D CA -1.813 51.355 54.000 -1.386 0.000 0.883 40 D CB 1.095 41.061 40.800 -1.391 0.000 1.149 40 D HN 0.239 nan 8.370 nan 0.000 0.488 41 P HA -0.088 nan 4.420 nan 0.000 0.222 41 P C 0.387 177.595 177.300 -0.154 0.000 1.142 41 P CA 0.893 63.900 63.100 -0.156 0.000 0.788 41 P CB 0.211 31.877 31.700 -0.057 0.000 0.767 42 S N -1.812 113.778 115.700 -0.182 0.000 2.840 42 S HA 0.094 4.564 4.470 0.000 0.000 0.235 42 S C 0.873 175.379 174.600 -0.157 0.000 0.968 42 S CA 0.516 58.635 58.200 -0.135 0.000 1.026 42 S CB -0.688 62.452 63.200 -0.101 0.000 0.788 42 S HN 0.198 nan 8.310 nan 0.000 0.487 43 T N 0.229 114.674 114.554 -0.181 0.000 3.028 43 T HA 0.148 4.498 4.350 0.000 0.000 0.262 43 T C 0.366 174.979 174.700 -0.145 0.000 0.916 43 T CA -0.127 61.874 62.100 -0.165 0.000 0.873 43 T CB 0.564 69.310 68.868 -0.204 0.000 1.232 43 T HN 0.378 nan 8.240 nan 0.000 0.529 44 V N 0.382 120.203 119.914 -0.154 0.000 2.483 44 V HA 0.646 4.766 4.120 0.000 0.000 0.295 44 V C 0.824 176.826 176.094 -0.153 0.000 1.035 44 V CA -0.833 61.371 62.300 -0.159 0.000 0.896 44 V CB 2.421 34.131 31.823 -0.188 0.000 0.986 44 V HN 0.236 nan 8.190 nan 0.000 0.447 45 E N 3.271 123.377 120.200 -0.158 0.000 2.081 45 E HA 0.125 4.475 4.350 0.000 0.000 0.213 45 E C 1.113 177.601 176.600 -0.187 0.000 0.921 45 E CA 0.773 57.087 56.400 -0.144 0.000 0.936 45 E CB 0.400 30.025 29.700 -0.125 0.000 0.981 45 E HN 0.838 nan 8.360 nan 0.000 0.502 46 K N -1.294 118.937 120.400 -0.282 0.000 2.890 46 K HA 0.129 4.449 4.320 0.000 0.000 0.202 46 K C -1.803 174.235 176.600 -0.936 0.000 1.592 46 K CA 0.144 56.157 56.287 -0.457 0.000 1.197 46 K CB 0.532 32.867 32.500 -0.276 0.000 1.913 46 K HN 0.162 nan 8.250 nan 0.000 0.550 47 P HA 0.042 nan 4.420 nan 0.000 0.256 47 P C -0.592 176.510 177.300 -0.329 0.000 1.335 47 P CA 0.900 63.528 63.100 -0.787 0.000 0.808 47 P CB 0.058 31.536 31.700 -0.371 0.000 1.305 48 N N -0.902 117.610 118.700 -0.315 0.000 2.118 48 N HA -0.005 4.735 4.740 0.000 0.000 0.226 48 N C 1.240 176.615 175.510 -0.226 0.000 1.305 48 N CA -0.124 52.810 53.050 -0.194 0.000 0.890 48 N CB 0.047 38.438 38.487 -0.159 0.000 1.118 48 N HN 0.227 nan 8.380 nan 0.000 0.511 49 Q N 0.344 119.909 119.800 -0.392 0.000 2.431 49 Q HA 0.021 4.361 4.340 0.000 0.000 0.210 49 Q C -0.811 174.783 176.000 -0.677 0.000 0.958 49 Q CA 0.586 56.054 55.803 -0.559 0.000 0.957 49 Q CB 0.103 28.385 28.738 -0.760 0.000 1.007 49 Q HN 0.193 nan 8.270 nan 0.000 0.511 50 Y N -2.249 118.023 120.300 -0.046 0.000 2.615 50 Y HA 0.559 5.109 4.550 0.000 0.000 0.341 50 Y C -0.483 175.404 175.900 -0.022 0.000 1.089 50 Y CA -1.148 56.942 58.100 -0.017 0.000 1.049 50 Y CB 1.883 40.338 38.460 -0.009 0.000 1.296 50 Y HN -0.319 nan 8.280 nan 0.000 0.470 51 V N 0.581 120.607 119.914 0.187 0.000 2.969 51 V HA 0.571 4.691 4.120 0.000 0.000 0.304 51 V C -0.776 175.370 176.094 0.086 0.000 1.192 51 V CA -1.020 61.339 62.300 0.099 0.000 0.962 51 V CB 2.329 34.194 31.823 0.070 0.000 1.045 51 V HN 0.845 nan 8.190 nan 0.000 0.428 52 T N 0.729 115.331 114.554 0.079 0.000 2.824 52 T HA 0.800 5.150 4.350 0.000 0.000 0.280 52 T C -0.925 173.867 174.700 0.154 0.000 0.995 52 T CA -0.674 61.496 62.100 0.115 0.000 1.009 52 T CB 1.645 70.594 68.868 0.135 0.000 0.955 52 T HN 0.444 nan 8.240 nan 0.000 0.452 53 V N 3.454 123.484 119.914 0.194 0.000 2.380 53 V HA 0.388 4.508 4.120 0.000 0.000 0.286 53 V C 0.171 176.422 176.094 0.260 0.000 1.015 53 V CA -0.860 61.582 62.300 0.236 0.000 0.834 53 V CB 1.069 33.042 31.823 0.250 0.000 1.009 53 V HN 1.071 nan 8.190 nan 0.000 0.428 54 E N 5.009 125.350 120.200 0.236 0.000 2.354 54 E HA 0.504 4.854 4.350 0.000 0.000 0.269 54 E C -1.250 175.454 176.600 0.173 0.000 1.036 54 E CA -0.344 56.167 56.400 0.184 0.000 0.876 54 E CB 0.917 30.701 29.700 0.141 0.000 1.009 54 E HN 0.595 nan 8.360 nan 0.000 0.416 55 L N 3.380 124.677 121.223 0.122 0.000 2.376 55 L HA 0.359 4.699 4.340 0.000 0.000 0.275 55 L C -0.156 176.726 176.870 0.020 0.000 0.987 55 L CA -0.640 54.247 54.840 0.078 0.000 0.828 55 L CB 1.867 43.998 42.059 0.121 0.000 1.249 55 L HN 0.467 nan 8.230 nan 0.000 0.409 56 S N 0.930 116.596 115.700 -0.057 0.000 2.758 56 S HA 0.500 4.970 4.470 0.000 0.000 0.292 56 S C -0.063 174.530 174.600 -0.012 0.000 1.131 56 S CA -0.109 58.073 58.200 -0.031 0.000 0.997 56 S CB 1.410 64.579 63.200 -0.051 0.000 1.111 56 S HN 0.632 nan 8.310 nan 0.000 0.552 57 Y N 0.330 120.559 120.300 -0.118 0.000 2.589 57 Y HA 0.320 4.870 4.550 0.000 0.000 0.274 57 Y C 0.140 175.984 175.900 -0.094 0.000 1.177 57 Y CA 0.481 58.513 58.100 -0.113 0.000 1.123 57 Y CB 0.040 38.454 38.460 -0.075 0.000 1.330 57 Y HN 0.727 nan 8.280 nan 0.000 0.518 58 S N -0.495 115.383 115.700 0.297 0.000 2.638 58 S HA 0.267 4.737 4.470 0.000 0.000 0.274 58 S C -0.619 174.016 174.600 0.058 0.000 1.157 58 S CA -0.465 57.841 58.200 0.177 0.000 0.826 58 S CB 1.364 64.671 63.200 0.178 0.000 1.139 58 S HN 0.159 nan 8.310 nan 0.000 0.474 59 D N 1.099 121.517 120.400 0.030 0.000 2.417 59 D HA 0.053 4.693 4.640 0.000 0.000 0.225 59 D C 0.922 177.223 176.300 0.002 0.000 0.983 59 D CA 1.337 55.342 54.000 0.009 0.000 0.949 59 D CB -0.152 40.651 40.800 0.005 0.000 0.879 59 D HN 0.620 nan 8.370 nan 0.000 0.520 60 T N -1.302 113.251 114.554 -0.002 0.000 3.429 60 T HA 0.109 4.459 4.350 0.000 0.000 0.212 60 T C 0.666 175.346 174.700 -0.033 0.000 0.980 60 T CA -0.391 61.697 62.100 -0.020 0.000 1.201 60 T CB 0.391 69.240 68.868 -0.032 0.000 1.289 60 T HN -0.240 nan 8.240 nan 0.000 0.346 61 V N 3.917 123.793 119.914 -0.063 0.000 2.655 61 V HA 0.509 4.629 4.120 0.000 0.000 0.300 61 V C 0.159 176.227 176.094 -0.044 0.000 1.044 61 V CA 0.271 62.517 62.300 -0.090 0.000 1.095 61 V CB 0.323 32.031 31.823 -0.193 0.000 0.952 61 V HN 0.833 nan 8.190 nan 0.000 0.485 62 S N 4.932 120.613 115.700 -0.031 0.000 2.627 62 S HA 0.754 5.224 4.470 0.000 0.000 0.268 62 S C -1.041 173.560 174.600 0.001 0.000 1.130 62 S CA -0.903 57.300 58.200 0.004 0.000 0.819 62 S CB 1.571 64.778 63.200 0.013 0.000 1.100 62 S HN 0.955 nan 8.310 nan 0.000 0.465 63 I N -1.744 118.841 120.570 0.026 0.000 2.934 63 I HA 0.733 4.903 4.170 0.000 0.000 0.306 63 I C -1.410 174.751 176.117 0.073 0.000 1.110 63 I CA -1.022 60.300 61.300 0.037 0.000 1.019 63 I CB 2.243 40.269 38.000 0.043 0.000 1.227 63 I HN 0.710 nan 8.210 nan 0.000 0.434 64 Q N 4.186 124.034 119.800 0.080 0.000 2.321 64 Q HA 0.606 4.946 4.340 0.000 0.000 0.270 64 Q C -1.408 174.762 176.000 0.283 0.000 1.032 64 Q CA -0.724 55.183 55.803 0.174 0.000 0.784 64 Q CB 3.097 31.949 28.738 0.189 0.000 1.264 64 Q HN 0.577 nan 8.270 nan 0.000 0.448 65 L N 0.846 122.239 121.223 0.284 0.000 2.399 65 L HA 0.601 4.941 4.340 0.000 0.000 0.266 65 L C 0.689 177.718 176.870 0.265 0.000 1.114 65 L CA -0.698 54.311 54.840 0.282 0.000 0.804 65 L CB 0.942 43.134 42.059 0.222 0.000 1.146 65 L HN 0.697 nan 8.230 nan 0.000 0.451 66 G N 3.368 112.286 108.800 0.198 0.000 2.468 66 G HA2 0.583 4.543 3.960 0.000 0.000 0.320 66 G HA3 0.583 4.543 3.960 0.000 0.000 0.320 66 G C -0.493 174.474 174.900 0.111 0.000 1.137 66 G CA -0.371 44.755 45.100 0.044 0.000 0.984 66 G HN 0.385 nan 8.290 nan 0.000 0.462 67 I N 1.787 122.439 120.570 0.137 0.000 2.392 67 I HA 0.181 4.351 4.170 0.000 0.000 0.295 67 I C -0.373 175.919 176.117 0.291 0.000 0.985 67 I CA -0.798 60.614 61.300 0.187 0.000 1.221 67 I CB 2.118 40.196 38.000 0.130 0.000 1.366 67 I HN 0.290 nan 8.210 nan 0.000 0.467 68 D N 5.901 126.501 120.400 0.333 0.000 2.374 68 D HA 0.046 4.686 4.640 0.000 0.000 0.240 68 D C 0.852 177.268 176.300 0.194 0.000 1.229 68 D CA -0.276 53.955 54.000 0.385 0.000 0.895 68 D CB 1.186 42.204 40.800 0.363 0.000 1.046 68 D HN 0.399 nan 8.370 nan 0.000 0.498 69 L N 4.004 125.288 121.223 0.102 0.000 2.351 69 L HA -0.148 4.192 4.340 0.000 0.000 0.220 69 L C 2.166 179.052 176.870 0.026 0.000 1.127 69 L CA 1.526 56.386 54.840 0.033 0.000 0.786 69 L CB -0.349 41.691 42.059 -0.032 0.000 0.914 69 L HN 0.387 nan 8.230 nan 0.000 0.443 70 T N -0.696 113.869 114.554 0.018 0.000 3.014 70 T HA -0.010 4.340 4.350 0.000 0.000 0.263 70 T C 1.142 175.935 174.700 0.155 0.000 1.078 70 T CA 1.240 63.361 62.100 0.036 0.000 1.135 70 T CB -0.127 68.728 68.868 -0.023 0.000 0.895 70 T HN 0.709 nan 8.240 nan 0.000 0.480 71 N N -0.498 118.351 118.700 0.248 0.000 2.082 71 N HA 0.431 5.171 4.740 0.000 0.000 0.228 71 N C 0.611 176.402 175.510 0.469 0.000 1.341 71 N CA 0.526 53.845 53.050 0.448 0.000 0.873 71 N CB 0.153 38.923 38.487 0.472 0.000 1.137 71 N HN 0.179 nan 8.380 nan 0.000 0.505 72 A N -1.188 121.783 122.820 0.252 0.000 2.860 72 A HA -0.253 4.067 4.320 0.000 0.000 0.267 72 A C -0.661 176.910 177.584 -0.021 0.000 1.421 72 A CA 0.702 52.772 52.037 0.056 0.000 0.831 72 A CB -2.802 16.131 19.000 -0.112 0.000 1.041 72 A HN 0.460 nan 8.150 nan 0.000 0.623 73 Y N -1.812 118.521 120.300 0.056 0.000 2.392 73 Y HA 0.524 5.074 4.550 0.000 0.000 0.323 73 Y C 0.899 176.866 175.900 0.111 0.000 1.291 73 Y CA -0.263 57.866 58.100 0.049 0.000 1.345 73 Y CB 1.146 39.643 38.460 0.060 0.000 1.320 73 Y HN 0.135 nan 8.280 nan 0.000 0.518 74 V N 2.845 122.939 119.914 0.301 0.000 2.350 74 V HA 0.115 4.235 4.120 0.000 0.000 0.276 74 V C 0.427 176.830 176.094 0.516 0.000 1.028 74 V CA -0.265 62.242 62.300 0.345 0.000 0.860 74 V CB 0.844 32.880 31.823 0.355 0.000 0.990 74 V HN 0.758 nan 8.190 nan 0.000 0.453 75 V N 2.294 122.455 119.914 0.411 0.000 3.661 75 V HA 0.831 4.951 4.120 0.000 0.000 0.271 75 V C 0.539 176.812 176.094 0.297 0.000 1.315 75 V CA 0.755 63.333 62.300 0.464 0.000 1.072 75 V CB -0.064 31.941 31.823 0.304 0.000 0.830 75 V HN 0.973 nan 8.190 nan 0.000 0.443 76 A N 0.023 122.904 122.820 0.102 0.000 2.456 76 A HA 0.771 5.091 4.320 0.000 0.000 0.294 76 A C -1.635 175.984 177.584 0.059 0.000 1.057 76 A CA -0.195 51.735 52.037 -0.178 0.000 0.623 76 A CB 0.681 19.223 19.000 -0.763 0.000 1.338 76 A HN 1.424 nan 8.150 nan 0.000 0.464 77 Y N -1.372 118.864 120.300 -0.106 0.000 2.552 77 Y HA 0.819 5.369 4.550 0.000 0.000 0.337 77 Y C -0.768 175.034 175.900 -0.163 0.000 1.094 77 Y CA -0.857 57.242 58.100 -0.003 0.000 1.028 77 Y CB 1.296 39.739 38.460 -0.028 0.000 1.321 77 Y HN 0.864 nan 8.280 nan 0.000 0.456 78 R N 2.516 122.825 120.500 -0.319 0.000 2.229 78 R HA 0.818 5.158 4.340 0.000 0.000 0.328 78 R C -1.142 175.023 176.300 -0.226 0.000 1.009 78 R CA -0.517 55.142 56.100 -0.736 0.000 0.864 78 R CB 0.911 30.329 30.300 -1.470 0.000 1.085 78 R HN 0.971 nan 8.270 nan 0.000 0.453 79 A N 4.214 126.953 122.820 -0.136 0.000 2.644 79 A HA 0.545 4.865 4.320 0.000 0.000 0.343 79 A C 0.702 178.237 177.584 -0.083 0.000 1.324 79 A CA 0.096 52.142 52.037 0.014 0.000 0.846 79 A CB 0.425 19.568 19.000 0.238 0.000 1.128 79 A HN 1.086 nan 8.150 nan 0.000 0.484 80 G N 1.704 110.432 108.800 -0.120 0.000 2.595 80 G HA2 -0.294 3.666 3.960 0.000 0.000 0.297 80 G HA3 -0.294 3.666 3.960 0.000 0.000 0.297 80 G C 1.405 176.207 174.900 -0.165 0.000 1.181 80 G CA 1.136 46.165 45.100 -0.118 0.000 0.963 80 G HN 2.053 nan 8.290 nan 0.000 0.541 81 S N 0.968 116.571 115.700 -0.162 0.000 2.572 81 S HA 0.528 4.998 4.470 0.000 0.000 0.228 81 S C 0.386 174.813 174.600 -0.288 0.000 0.963 81 S CA 0.931 59.020 58.200 -0.186 0.000 0.939 81 S CB 0.367 63.488 63.200 -0.132 0.000 0.804 81 S HN 0.696 nan 8.310 nan 0.000 0.480 82 E N 1.325 121.305 120.200 -0.367 0.000 2.244 82 E HA 0.618 4.968 4.350 0.000 0.000 0.266 82 E C -1.105 175.041 176.600 -0.758 0.000 0.914 82 E CA -0.809 55.196 56.400 -0.658 0.000 0.794 82 E CB 2.067 31.339 29.700 -0.713 0.000 1.210 82 E HN 0.411 nan 8.360 nan 0.000 0.414 83 S N 1.146 116.233 115.700 -1.023 0.000 2.619 83 S HA 0.583 5.053 4.470 0.000 0.000 0.280 83 S C -1.239 172.754 174.600 -1.012 0.000 1.150 83 S CA -0.886 56.806 58.200 -0.847 0.000 0.978 83 S CB 0.305 63.279 63.200 -0.377 0.000 1.041 83 S HN 0.304 nan 8.310 nan 0.000 0.485 84 F N 2.375 121.864 119.950 -0.769 0.000 2.444 84 F HA 0.678 5.205 4.527 0.000 0.000 0.342 84 F C -0.553 174.863 175.800 -0.641 0.000 1.121 84 F CA -1.233 56.421 58.000 -0.578 0.000 0.997 84 F CB 0.936 39.515 39.000 -0.701 0.000 1.130 84 F HN 0.495 nan 8.300 nan 0.000 0.454 85 F N 2.435 122.322 119.950 -0.105 0.000 2.443 85 F HA 0.456 4.983 4.527 0.000 0.000 0.335 85 F C 0.048 175.825 175.800 -0.038 0.000 1.104 85 F CA -1.337 56.623 58.000 -0.066 0.000 1.013 85 F CB 0.892 39.872 39.000 -0.033 0.000 1.136 85 F HN 0.291 nan 8.300 nan 0.000 0.470 86 F N 2.684 122.720 119.950 0.144 0.000 2.629 86 F HA 0.005 4.532 4.527 0.000 0.000 0.369 86 F C 1.973 177.791 175.800 0.030 0.000 1.125 86 F CA 0.104 58.137 58.000 0.055 0.000 1.330 86 F CB 0.582 39.645 39.000 0.105 0.000 1.071 86 F HN 0.549 nan 8.300 nan 0.000 0.595 87 R N 2.064 122.674 120.500 0.184 0.000 2.249 87 R HA -0.234 4.106 4.340 0.000 0.000 0.230 87 R C 1.483 177.836 176.300 0.087 0.000 1.121 87 R CA 1.749 57.893 56.100 0.072 0.000 0.997 87 R CB -0.285 30.006 30.300 -0.014 0.000 0.867 87 R HN 0.683 nan 8.270 nan 0.000 0.465 88 N N -0.108 118.662 118.700 0.117 0.000 2.422 88 N HA 0.056 4.796 4.740 0.000 0.000 0.181 88 N C -0.407 175.158 175.510 0.092 0.000 1.080 88 N CA 0.443 53.532 53.050 0.065 0.000 0.893 88 N CB 0.307 38.789 38.487 -0.008 0.000 0.973 88 N HN 0.277 nan 8.380 nan 0.000 0.456 89 A N 1.316 124.237 122.820 0.168 0.000 2.498 89 A HA 0.279 4.599 4.320 0.000 0.000 0.239 89 A C -2.007 175.638 177.584 0.101 0.000 1.068 89 A CA -0.791 51.353 52.037 0.178 0.000 0.766 89 A CB -0.286 18.881 19.000 0.278 0.000 1.003 89 A HN 0.326 nan 8.150 nan 0.000 0.497 90 P HA 0.365 nan 4.420 nan 0.000 0.284 90 P C 0.768 178.088 177.300 0.033 0.000 1.258 90 P CA 0.213 63.357 63.100 0.073 0.000 0.824 90 P CB 1.476 33.242 31.700 0.109 0.000 1.038 91 A N 2.826 125.647 122.820 0.002 0.000 1.954 91 A HA -0.279 4.041 4.320 0.000 0.000 0.222 91 A C 2.256 179.816 177.584 -0.040 0.000 1.199 91 A CA 3.043 55.052 52.037 -0.047 0.000 0.657 91 A CB -1.921 17.061 19.000 -0.030 0.000 0.823 91 A HN 0.722 nan 8.150 nan 0.000 0.463 92 S N 0.064 115.816 115.700 0.086 0.000 2.419 92 S HA 0.003 4.473 4.470 0.000 0.000 0.235 92 S C 2.010 176.768 174.600 0.262 0.000 1.019 92 S CA 1.518 59.866 58.200 0.246 0.000 0.982 92 S CB -0.838 62.585 63.200 0.372 0.000 0.789 92 S HN 1.101 nan 8.310 nan 0.000 0.490 93 A N 2.805 125.677 122.820 0.087 0.000 1.849 93 A HA -0.123 4.197 4.320 0.000 0.000 0.217 93 A C 2.581 180.004 177.584 -0.268 0.000 1.202 93 A CA 2.611 54.529 52.037 -0.197 0.000 0.629 93 A CB -1.524 17.471 19.000 -0.007 0.000 0.834 93 A HN 0.966 nan 8.150 nan 0.000 0.447 94 S N -1.767 113.530 115.700 -0.671 0.000 2.522 94 S HA -0.033 4.437 4.470 0.000 0.000 0.227 94 S C 1.426 175.783 174.600 -0.404 0.000 0.986 94 S CA 1.410 59.035 58.200 -0.958 0.000 0.929 94 S CB -0.649 61.715 63.200 -1.395 0.000 0.769 94 S HN 0.472 nan 8.310 nan 0.000 0.529 95 T N 0.490 114.863 114.554 -0.303 0.000 3.067 95 T HA 0.160 4.510 4.350 0.000 0.000 0.261 95 T C 0.029 174.402 174.700 -0.544 0.000 1.110 95 T CA 0.713 62.572 62.100 -0.401 0.000 1.113 95 T CB -0.244 68.353 68.868 -0.451 0.000 0.917 95 T HN 0.623 nan 8.240 nan 0.000 0.499 96 Y N -0.323 119.956 120.300 -0.035 0.000 2.717 96 Y HA 0.582 5.132 4.550 0.000 0.000 0.250 96 Y C -0.364 175.502 175.900 -0.057 0.000 1.149 96 Y CA -0.890 57.215 58.100 0.008 0.000 1.211 96 Y CB 0.789 39.328 38.460 0.131 0.000 1.289 96 Y HN 0.026 nan 8.280 nan 0.000 0.552 97 L N -0.710 120.502 121.223 -0.019 0.000 2.455 97 L HA 0.522 4.862 4.340 0.000 0.000 0.264 97 L C -0.911 175.899 176.870 -0.101 0.000 0.968 97 L CA -0.822 53.879 54.840 -0.231 0.000 0.827 97 L CB 0.832 42.597 42.059 -0.490 0.000 1.317 97 L HN 0.108 nan 8.230 nan 0.000 0.407 98 F N 1.338 121.328 119.950 0.068 0.000 3.004 98 F HA -0.222 4.305 4.527 0.000 0.000 0.264 98 F C 1.657 177.469 175.800 0.020 0.000 0.979 98 F CA 1.193 59.206 58.000 0.021 0.000 0.896 98 F CB -2.472 36.509 39.000 -0.033 0.000 0.813 98 F HN 0.619 nan 8.300 nan 0.000 0.804 99 T N -3.268 111.367 114.554 0.134 0.000 3.163 99 T HA 0.272 4.622 4.350 0.000 0.000 0.260 99 T C 1.480 176.200 174.700 0.034 0.000 1.156 99 T CA 0.770 62.900 62.100 0.049 0.000 1.072 99 T CB 0.154 69.023 68.868 0.001 0.000 0.937 99 T HN 0.729 nan 8.240 nan 0.000 0.528 100 G N 1.432 110.266 108.800 0.057 0.000 4.547 100 G HA2 0.501 4.461 3.960 0.000 0.000 0.301 100 G HA3 0.501 4.461 3.960 0.000 0.000 0.301 100 G C -0.026 174.865 174.900 -0.015 0.000 1.240 100 G CA -0.157 44.953 45.100 0.017 0.000 0.970 100 G HN 0.701 nan 8.290 nan 0.000 0.574 101 T N -3.857 110.678 114.554 -0.033 0.000 2.762 101 T HA 0.504 4.854 4.350 0.000 0.000 0.301 101 T C -1.179 173.429 174.700 -0.152 0.000 1.299 101 T CA -0.836 61.196 62.100 -0.114 0.000 1.005 101 T CB 1.978 70.743 68.868 -0.171 0.000 1.377 101 T HN -0.120 nan 8.240 nan 0.000 0.504 102 Q N 1.674 121.312 119.800 -0.270 0.000 2.344 102 Q HA 0.358 4.698 4.340 0.000 0.000 0.253 102 Q C -0.301 175.383 176.000 -0.526 0.000 1.050 102 Q CA 0.126 55.731 55.803 -0.331 0.000 0.912 102 Q CB 0.640 29.144 28.738 -0.390 0.000 1.258 102 Q HN 0.466 nan 8.270 nan 0.000 0.443 103 Q N 2.466 122.127 119.800 -0.231 0.000 2.261 103 Q HA 0.359 4.699 4.340 0.000 0.000 0.252 103 Q C -0.535 175.506 176.000 0.068 0.000 0.915 103 Q CA -0.002 55.734 55.803 -0.111 0.000 0.915 103 Q CB 1.263 30.023 28.738 0.037 0.000 1.204 103 Q HN 0.630 nan 8.270 nan 0.000 0.421 104 Y N -0.469 119.729 120.300 -0.171 0.000 2.833 104 Y HA 0.561 5.111 4.550 0.000 0.000 0.319 104 Y C 0.018 175.919 175.900 0.001 0.000 1.254 104 Y CA -1.375 56.648 58.100 -0.127 0.000 1.138 104 Y CB 2.424 40.756 38.460 -0.214 0.000 1.352 104 Y HN 0.443 nan 8.280 nan 0.000 0.546 105 S N 0.975 116.788 115.700 0.188 0.000 2.572 105 S HA 0.431 4.901 4.470 0.000 0.000 0.274 105 S C -1.218 173.376 174.600 -0.011 0.000 1.150 105 S CA -0.777 57.481 58.200 0.095 0.000 0.944 105 S CB 1.338 64.566 63.200 0.047 0.000 1.071 105 S HN 0.339 nan 8.310 nan 0.000 0.479 106 L N 4.517 125.656 121.223 -0.139 0.000 2.380 106 L HA 0.320 4.660 4.340 0.000 0.000 0.273 106 L C -1.108 175.443 176.870 -0.531 0.000 1.138 106 L CA -1.720 52.831 54.840 -0.482 0.000 0.832 106 L CB 0.602 42.163 42.059 -0.829 0.000 1.124 106 L HN 0.474 nan 8.230 nan 0.000 0.454 107 P HA -0.132 nan 4.420 nan 0.000 0.228 107 P C -0.227 176.589 177.300 -0.807 0.000 1.151 107 P CA 1.011 63.832 63.100 -0.464 0.000 0.770 107 P CB -0.085 31.503 31.700 -0.187 0.000 0.786 108 F N -1.129 118.376 119.950 -0.742 0.000 2.538 108 F HA 0.631 5.158 4.527 0.000 0.000 0.325 108 F C 0.105 175.855 175.800 -0.083 0.000 1.066 108 F CA -1.966 55.598 58.000 -0.727 0.000 0.946 108 F CB 0.379 38.862 39.000 -0.861 0.000 1.199 108 F HN -0.365 nan 8.300 nan 0.000 0.473 109 D N 0.690 121.168 120.400 0.130 0.000 2.433 109 D HA 0.221 4.861 4.640 0.000 0.000 0.255 109 D C 0.998 177.055 176.300 -0.404 0.000 1.226 109 D CA -0.046 53.957 54.000 0.005 0.000 1.015 109 D CB 1.201 41.986 40.800 -0.025 0.000 1.091 109 D HN 0.926 nan 8.370 nan 0.000 0.527 110 G N -0.022 108.242 108.800 -0.893 0.000 3.026 110 G HA2 -0.079 3.881 3.960 0.000 0.000 0.208 110 G HA3 -0.079 3.881 3.960 0.000 0.000 0.208 110 G C 0.586 175.177 174.900 -0.515 0.000 1.169 110 G CA -0.120 44.163 45.100 -1.361 0.000 0.788 110 G HN 0.242 nan 8.290 nan 0.000 0.533 111 N N -0.086 118.455 118.700 -0.265 0.000 2.524 111 N HA 0.152 4.892 4.740 0.000 0.000 0.283 111 N C 0.388 175.886 175.510 -0.019 0.000 1.142 111 N CA -0.456 52.536 53.050 -0.096 0.000 0.984 111 N CB 1.044 39.529 38.487 -0.004 0.000 1.155 111 N HN -0.030 nan 8.380 nan 0.000 0.467 112 Y N 1.040 121.378 120.300 0.063 0.000 2.207 112 Y HA -0.171 4.379 4.550 0.000 0.000 0.287 112 Y C 1.835 177.770 175.900 0.059 0.000 1.156 112 Y CA 1.226 59.361 58.100 0.059 0.000 1.182 112 Y CB -0.090 38.409 38.460 0.065 0.000 0.979 112 Y HN 0.515 nan 8.280 nan 0.000 0.521 113 D N -0.348 120.188 120.400 0.227 0.000 2.149 113 D HA -0.183 4.457 4.640 0.000 0.000 0.198 113 D C 1.685 178.086 176.300 0.169 0.000 0.990 113 D CA 1.673 55.768 54.000 0.159 0.000 0.839 113 D CB -0.309 40.566 40.800 0.126 0.000 0.948 113 D HN 0.371 nan 8.370 nan 0.000 0.460 114 D N -0.277 120.237 120.400 0.191 0.000 2.162 114 D HA 0.008 4.648 4.640 0.000 0.000 0.203 114 D C 2.258 178.730 176.300 0.288 0.000 0.967 114 D CA 0.263 54.439 54.000 0.294 0.000 0.840 114 D CB 0.045 40.999 40.800 0.257 0.000 0.972 114 D HN 0.094 nan 8.370 nan 0.000 0.482 115 L N 0.218 121.535 121.223 0.157 0.000 2.093 115 L HA -0.078 4.262 4.340 0.000 0.000 0.208 115 L C 2.179 179.095 176.870 0.076 0.000 1.085 115 L CA 1.072 55.943 54.840 0.053 0.000 0.755 115 L CB -0.257 41.865 42.059 0.106 0.000 0.904 115 L HN 0.062 nan 8.230 nan 0.000 0.435 116 E N -0.185 120.091 120.200 0.127 0.000 2.112 116 E HA -0.201 4.149 4.350 0.000 0.000 0.190 116 E C 2.089 178.717 176.600 0.046 0.000 0.979 116 E CA 0.583 57.033 56.400 0.082 0.000 0.814 116 E CB 0.096 29.841 29.700 0.074 0.000 0.762 116 E HN 0.300 nan 8.360 nan 0.000 0.460 117 K N 0.549 120.990 120.400 0.068 0.000 2.002 117 K HA -0.163 4.157 4.320 0.000 0.000 0.209 117 K C 1.835 178.357 176.600 -0.130 0.000 1.048 117 K CA 1.141 57.400 56.287 -0.047 0.000 0.930 117 K CB -0.081 32.439 32.500 0.033 0.000 0.714 117 K HN 0.227 nan 8.250 nan 0.000 0.438 118 W N 0.554 121.817 121.300 -0.062 0.000 2.425 118 W HA -0.029 4.631 4.660 0.000 0.000 0.277 118 W C 1.801 178.393 176.519 0.122 0.000 1.231 118 W CA 1.139 58.493 57.345 0.016 0.000 1.248 118 W CB 0.089 29.482 29.460 -0.111 0.000 1.117 118 W HN 0.272 nan 8.180 nan 0.000 0.568 119 A N -1.073 121.867 122.820 0.200 0.000 2.218 119 A HA -0.034 4.286 4.320 0.000 0.000 0.209 119 A C 0.122 177.842 177.584 0.227 0.000 1.168 119 A CA 0.601 52.733 52.037 0.158 0.000 0.804 119 A CB -0.848 18.184 19.000 0.053 0.000 0.834 119 A HN 0.427 nan 8.150 nan 0.000 0.482 120 H N -1.003 118.052 119.070 -0.025 0.000 2.655 120 H HA -0.161 4.395 4.556 0.000 0.000 0.313 120 H C 0.080 175.389 175.328 -0.031 0.000 1.141 120 H CA 1.580 57.605 56.048 -0.038 0.000 1.138 120 H CB -1.674 28.060 29.762 -0.047 0.000 1.446 120 H HN 0.795 nan 8.280 nan 0.000 0.415 121 Q N -0.100 119.730 119.800 0.051 0.000 2.518 121 Q HA 0.361 4.701 4.340 0.000 0.000 0.254 121 Q C -0.589 175.411 176.000 0.001 0.000 0.962 121 Q CA -0.008 55.806 55.803 0.019 0.000 0.982 121 Q CB 1.238 29.985 28.738 0.016 0.000 1.516 121 Q HN 0.299 nan 8.270 nan 0.000 0.426 122 S N 2.412 118.102 115.700 -0.016 0.000 2.624 122 S HA 0.353 4.823 4.470 0.000 0.000 0.263 122 S C 0.852 175.422 174.600 -0.051 0.000 1.287 122 S CA -0.339 57.843 58.200 -0.030 0.000 0.990 122 S CB 1.354 64.532 63.200 -0.038 0.000 0.950 122 S HN 0.818 nan 8.310 nan 0.000 0.561 123 R N 0.861 121.309 120.500 -0.087 0.000 2.080 123 R HA -0.192 4.148 4.340 0.000 0.000 0.236 123 R C 2.688 178.921 176.300 -0.113 0.000 1.137 123 R CA 2.070 58.096 56.100 -0.124 0.000 0.943 123 R CB -0.684 29.473 30.300 -0.238 0.000 0.846 123 R HN 0.960 nan 8.270 nan 0.000 0.431 124 Q N 0.242 119.983 119.800 -0.099 0.000 2.389 124 Q HA -0.175 4.165 4.340 0.000 0.000 0.213 124 Q C 1.272 177.228 176.000 -0.073 0.000 0.989 124 Q CA 1.405 57.160 55.803 -0.079 0.000 0.891 124 Q CB 0.057 28.761 28.738 -0.056 0.000 0.923 124 Q HN 0.101 nan 8.270 nan 0.000 0.455 125 R N 0.062 120.522 120.500 -0.067 0.000 2.308 125 R HA 0.347 4.687 4.340 0.000 0.000 0.202 125 R C 0.222 176.481 176.300 -0.069 0.000 0.898 125 R CA 0.133 56.199 56.100 -0.057 0.000 1.046 125 R CB 0.429 30.706 30.300 -0.039 0.000 1.026 125 R HN 0.313 nan 8.270 nan 0.000 0.512 126 I N 1.994 122.513 120.570 -0.085 0.000 2.312 126 I HA 0.097 4.267 4.170 0.000 0.000 0.291 126 I C 0.139 176.168 176.117 -0.147 0.000 1.031 126 I CA -0.153 61.092 61.300 -0.092 0.000 1.293 126 I CB 1.385 39.343 38.000 -0.069 0.000 1.403 126 I HN -0.155 nan 8.210 nan 0.000 0.484 127 S N 7.049 122.665 115.700 -0.142 0.000 2.585 127 S HA 0.543 5.013 4.470 0.000 0.000 0.273 127 S C -0.142 174.317 174.600 -0.234 0.000 1.339 127 S CA -0.406 57.675 58.200 -0.199 0.000 1.028 127 S CB 0.801 63.932 63.200 -0.115 0.000 0.906 127 S HN 0.341 nan 8.310 nan 0.000 0.528 128 L N 1.048 122.034 121.223 -0.394 0.000 2.354 128 L HA 0.928 5.268 4.340 0.000 0.000 0.264 128 L C 0.406 177.296 176.870 0.033 0.000 1.008 128 L CA -0.633 54.034 54.840 -0.288 0.000 0.819 128 L CB 2.160 43.867 42.059 -0.586 0.000 1.339 128 L HN 0.870 nan 8.230 nan 0.000 0.420 129 G N 0.116 108.991 108.800 0.125 0.000 2.320 129 G HA2 0.242 4.202 3.960 0.000 0.000 0.297 129 G HA3 0.242 4.202 3.960 0.000 0.000 0.297 129 G C -0.562 174.361 174.900 0.039 0.000 1.344 129 G CA -0.433 44.751 45.100 0.139 0.000 0.851 129 G HN 0.459 nan 8.290 nan 0.000 0.567 130 L N 0.388 121.607 121.223 -0.007 0.000 1.955 130 L HA 0.086 4.426 4.340 0.000 0.000 0.213 130 L C 2.564 179.406 176.870 -0.047 0.000 1.072 130 L CA 3.079 57.892 54.840 -0.044 0.000 0.755 130 L CB -0.830 41.188 42.059 -0.069 0.000 0.888 130 L HN 0.767 nan 8.230 nan 0.000 0.432 131 E N -0.396 119.777 120.200 -0.044 0.000 2.273 131 E HA -0.231 4.119 4.350 0.000 0.000 0.198 131 E C 1.967 178.555 176.600 -0.021 0.000 1.002 131 E CA 0.979 57.352 56.400 -0.045 0.000 0.828 131 E CB -0.272 29.408 29.700 -0.033 0.000 0.747 131 E HN 0.701 nan 8.360 nan 0.000 0.491 132 A N 1.081 123.897 122.820 -0.007 0.000 1.903 132 A HA -0.064 4.256 4.320 0.000 0.000 0.213 132 A C 2.105 179.696 177.584 0.013 0.000 1.185 132 A CA 0.472 52.508 52.037 -0.002 0.000 0.628 132 A CB -0.308 18.687 19.000 -0.009 0.000 0.830 132 A HN 0.203 nan 8.150 nan 0.000 0.446 133 L N 0.179 121.413 121.223 0.018 0.000 1.961 133 L HA -0.086 4.254 4.340 0.000 0.000 0.210 133 L C 2.299 179.189 176.870 0.034 0.000 1.072 133 L CA 2.088 56.953 54.840 0.040 0.000 0.749 133 L CB -0.757 41.339 42.059 0.061 0.000 0.889 133 L HN 0.325 nan 8.230 nan 0.000 0.432 134 R N -0.745 119.743 120.500 -0.020 0.000 2.200 134 R HA -0.207 4.133 4.340 0.000 0.000 0.234 134 R C 2.165 178.538 176.300 0.122 0.000 1.127 134 R CA 1.470 57.543 56.100 -0.046 0.000 0.989 134 R CB -0.355 29.766 30.300 -0.299 0.000 0.869 134 R HN 0.690 nan 8.270 nan 0.000 0.459 135 Q N 0.012 119.858 119.800 0.077 0.000 1.896 135 Q HA -0.095 4.245 4.340 0.000 0.000 0.205 135 Q C 2.090 178.160 176.000 0.116 0.000 0.978 135 Q CA 1.643 57.511 55.803 0.107 0.000 0.850 135 Q CB -0.496 28.269 28.738 0.045 0.000 0.908 135 Q HN 0.286 nan 8.270 nan 0.000 0.431 136 G N 1.369 110.212 108.800 0.071 0.000 2.581 136 G HA2 -0.272 3.688 3.960 0.000 0.000 0.223 136 G HA3 -0.272 3.688 3.960 0.000 0.000 0.223 136 G C 1.389 176.338 174.900 0.082 0.000 1.094 136 G CA 1.169 46.313 45.100 0.074 0.000 0.736 136 G HN 0.478 nan 8.290 nan 0.000 0.588 137 I N -0.258 120.368 120.570 0.093 0.000 2.454 137 I HA -0.127 4.043 4.170 0.000 0.000 0.254 137 I C 2.758 178.905 176.117 0.049 0.000 1.156 137 I CA 1.011 62.358 61.300 0.079 0.000 1.433 137 I CB -0.144 37.938 38.000 0.136 0.000 1.082 137 I HN 0.094 nan 8.210 nan 0.000 0.432 138 K N 1.178 121.618 120.400 0.067 0.000 2.044 138 K HA -0.148 4.172 4.320 0.000 0.000 0.204 138 K C 2.128 178.736 176.600 0.013 0.000 1.045 138 K CA 1.334 57.609 56.287 -0.019 0.000 0.951 138 K CB -0.554 31.915 32.500 -0.052 0.000 0.738 138 K HN 0.125 nan 8.250 nan 0.000 0.443 139 F N 2.211 122.131 119.950 -0.050 0.000 2.271 139 F HA -0.195 4.332 4.527 0.000 0.000 0.302 139 F C 1.770 177.531 175.800 -0.065 0.000 1.063 139 F CA 1.195 59.165 58.000 -0.050 0.000 1.362 139 F CB 0.024 38.998 39.000 -0.044 0.000 1.060 139 F HN -0.014 nan 8.300 nan 0.000 0.521 140 L N -0.878 120.289 121.223 -0.093 0.000 2.102 140 L HA -0.054 4.286 4.340 0.000 0.000 0.202 140 L C 2.475 179.288 176.870 -0.094 0.000 1.076 140 L CA 0.945 55.689 54.840 -0.160 0.000 0.761 140 L CB -0.649 41.293 42.059 -0.194 0.000 0.921 140 L HN -0.074 nan 8.230 nan 0.000 0.444 141 R N 1.362 121.819 120.500 -0.071 0.000 2.189 141 R HA -0.048 4.292 4.340 0.000 0.000 0.223 141 R C 1.263 177.510 176.300 -0.089 0.000 1.092 141 R CA 0.692 56.756 56.100 -0.060 0.000 0.989 141 R CB -0.414 29.842 30.300 -0.073 0.000 0.876 141 R HN 0.496 nan 8.270 nan 0.000 0.457 142 S N -2.336 113.280 115.700 -0.141 0.000 2.661 142 S HA 0.388 4.858 4.470 0.000 0.000 0.265 142 S C 1.219 175.709 174.600 -0.183 0.000 1.225 142 S CA -0.415 57.693 58.200 -0.153 0.000 0.986 142 S CB 1.319 64.420 63.200 -0.165 0.000 1.008 142 S HN 0.235 nan 8.310 nan 0.000 0.565 143 G N -0.900 107.815 108.800 -0.142 0.000 3.088 143 G HA2 0.444 4.404 3.960 0.000 0.000 0.217 143 G HA3 0.444 4.404 3.960 0.000 0.000 0.217 143 G C 0.469 175.273 174.900 -0.160 0.000 1.159 143 G CA 0.031 45.070 45.100 -0.102 0.000 0.760 143 G HN 1.169 nan 8.290 nan 0.000 0.550 144 A N 0.969 123.631 122.820 -0.265 0.000 2.563 144 A HA 0.406 4.726 4.320 0.000 0.000 0.256 144 A C 0.691 178.114 177.584 -0.268 0.000 1.056 144 A CA 0.289 52.190 52.037 -0.227 0.000 0.775 144 A CB -0.028 18.862 19.000 -0.183 0.000 0.973 144 A HN 0.260 nan 8.150 nan 0.000 0.516 145 S N 2.865 118.547 115.700 -0.029 0.000 2.592 145 S HA 0.351 4.821 4.470 0.000 0.000 0.305 145 S C -0.457 174.249 174.600 0.176 0.000 1.118 145 S CA -0.403 57.822 58.200 0.041 0.000 1.075 145 S CB 0.258 63.491 63.200 0.056 0.000 1.107 145 S HN 0.696 nan 8.310 nan 0.000 0.503 146 D N 1.881 122.474 120.400 0.321 0.000 2.330 146 D HA 0.164 4.804 4.640 0.000 0.000 0.249 146 D C 0.233 176.751 176.300 0.365 0.000 1.306 146 D CA -0.460 53.749 54.000 0.348 0.000 0.956 146 D CB 0.722 41.748 40.800 0.378 0.000 1.261 146 D HN 0.184 nan 8.370 nan 0.000 0.544 147 D N 1.826 122.445 120.400 0.365 0.000 2.172 147 D HA -0.221 4.419 4.640 0.000 0.000 0.196 147 D C 1.329 177.905 176.300 0.459 0.000 0.999 147 D CA 1.125 55.452 54.000 0.544 0.000 0.856 147 D CB 0.436 41.643 40.800 0.678 0.000 0.934 147 D HN 0.574 nan 8.370 nan 0.000 0.453 148 E N 0.137 120.521 120.200 0.307 0.000 2.106 148 E HA -0.151 4.199 4.350 0.000 0.000 0.192 148 E C 1.952 178.586 176.600 0.057 0.000 0.984 148 E CA 0.733 57.236 56.400 0.172 0.000 0.806 148 E CB 0.231 29.947 29.700 0.028 0.000 0.750 148 E HN 0.029 nan 8.360 nan 0.000 0.458 149 E N 0.311 120.520 120.200 0.015 0.000 2.112 149 E HA -0.079 4.271 4.350 0.000 0.000 0.190 149 E C 2.001 178.572 176.600 -0.049 0.000 0.979 149 E CA 0.500 56.794 56.400 -0.177 0.000 0.814 149 E CB 0.002 29.354 29.700 -0.581 0.000 0.762 149 E HN 0.342 nan 8.360 nan 0.000 0.460 150 I N 0.727 121.447 120.570 0.249 0.000 2.163 150 I HA -0.262 3.908 4.170 0.000 0.000 0.240 150 I C 2.491 178.707 176.117 0.165 0.000 1.081 150 I CA 1.054 62.552 61.300 0.331 0.000 1.353 150 I CB -0.395 37.862 38.000 0.428 0.000 1.054 150 I HN 0.044 nan 8.210 nan 0.000 0.407 151 A N 0.661 123.479 122.820 -0.003 0.000 1.917 151 A HA -0.285 4.035 4.320 0.000 0.000 0.219 151 A C 2.439 179.978 177.584 -0.075 0.000 1.182 151 A CA 1.912 53.742 52.037 -0.344 0.000 0.633 151 A CB -0.735 17.771 19.000 -0.823 0.000 0.819 151 A HN 0.340 nan 8.150 nan 0.000 0.448 152 R N -1.122 119.352 120.500 -0.044 0.000 2.073 152 R HA -0.145 4.195 4.340 0.000 0.000 0.234 152 R C 2.416 178.712 176.300 -0.008 0.000 1.134 152 R CA 2.023 58.109 56.100 -0.023 0.000 0.952 152 R CB -0.617 29.651 30.300 -0.052 0.000 0.850 152 R HN 0.560 nan 8.270 nan 0.000 0.433 153 T N -0.083 114.462 114.554 -0.015 0.000 3.007 153 T HA -0.024 4.326 4.350 0.000 0.000 0.270 153 T C 1.710 176.419 174.700 0.015 0.000 1.107 153 T CA 0.735 62.833 62.100 -0.004 0.000 1.118 153 T CB -0.018 68.857 68.868 0.012 0.000 0.889 153 T HN 0.222 nan 8.240 nan 0.000 0.506 154 L N -0.174 121.075 121.223 0.043 0.000 2.446 154 L HA 0.272 4.612 4.340 0.000 0.000 0.219 154 L C 2.265 179.222 176.870 0.144 0.000 1.116 154 L CA 0.421 55.318 54.840 0.095 0.000 0.844 154 L CB -0.175 42.003 42.059 0.198 0.000 0.970 154 L HN 0.323 nan 8.230 nan 0.000 0.457 155 I N -1.090 119.558 120.570 0.129 0.000 2.406 155 I HA -0.171 3.999 4.170 0.000 0.000 0.249 155 I C 2.338 178.541 176.117 0.144 0.000 1.122 155 I CA 0.602 62.014 61.300 0.186 0.000 1.431 155 I CB -0.037 38.060 38.000 0.163 0.000 1.087 155 I HN -0.002 nan 8.210 nan 0.000 0.424 156 V N 1.378 121.339 119.914 0.078 0.000 2.261 156 V HA -0.267 3.854 4.120 0.000 0.000 0.246 156 V C 2.333 178.482 176.094 0.092 0.000 1.047 156 V CA 1.798 64.131 62.300 0.055 0.000 1.015 156 V CB -0.442 31.395 31.823 0.023 0.000 0.642 156 V HN 0.316 nan 8.190 nan 0.000 0.446 157 I N -0.321 120.305 120.570 0.092 0.000 2.286 157 I HA -0.240 3.930 4.170 0.000 0.000 0.248 157 I C 2.325 178.520 176.117 0.130 0.000 1.115 157 I CA 1.769 63.137 61.300 0.113 0.000 1.392 157 I CB -0.333 37.716 38.000 0.082 0.000 1.065 157 I HN 0.263 nan 8.210 nan 0.000 0.418 158 I N 0.362 121.009 120.570 0.127 0.000 2.315 158 I HA -0.284 3.886 4.170 0.000 0.000 0.248 158 I C 2.453 178.633 176.117 0.105 0.000 1.117 158 I CA 1.423 62.783 61.300 0.100 0.000 1.404 158 I CB -0.261 37.783 38.000 0.074 0.000 1.071 158 I HN 0.328 nan 8.210 nan 0.000 0.419 159 Q N -0.268 119.628 119.800 0.160 0.000 2.302 159 Q HA 0.016 4.356 4.340 0.000 0.000 0.202 159 Q C 2.179 178.286 176.000 0.179 0.000 0.936 159 Q CA 0.885 56.794 55.803 0.176 0.000 0.886 159 Q CB 0.132 28.974 28.738 0.173 0.000 0.986 159 Q HN 0.524 nan 8.270 nan 0.000 0.487 160 M N -0.378 119.330 119.600 0.179 0.000 2.447 160 M HA -0.054 4.426 4.480 0.000 0.000 0.264 160 M C 1.481 177.937 176.300 0.260 0.000 1.095 160 M CA 0.798 56.237 55.300 0.231 0.000 1.125 160 M CB 0.494 33.215 32.600 0.202 0.000 1.389 160 M HN 0.038 nan 8.290 nan 0.000 0.459 161 V N -1.172 118.849 119.914 0.179 0.000 2.939 161 V HA 0.192 4.312 4.120 0.000 0.000 0.228 161 V C 2.242 178.321 176.094 -0.026 0.000 1.162 161 V CA 1.056 63.430 62.300 0.123 0.000 1.222 161 V CB -0.881 31.050 31.823 0.180 0.000 1.053 161 V HN 0.312 nan 8.190 nan 0.000 0.504 162 A N 0.235 123.027 122.820 -0.047 0.000 1.865 162 A HA -0.197 4.123 4.320 0.000 0.000 0.217 162 A C 2.046 179.475 177.584 -0.258 0.000 1.191 162 A CA 1.942 53.873 52.037 -0.178 0.000 0.623 162 A CB -0.504 18.372 19.000 -0.206 0.000 0.826 162 A HN 0.551 nan 8.150 nan 0.000 0.444 163 E N -0.007 120.113 120.200 -0.133 0.000 2.150 163 E HA -0.066 4.284 4.350 0.000 0.000 0.193 163 E C 2.330 178.915 176.600 -0.027 0.000 0.985 163 E CA 1.039 57.395 56.400 -0.074 0.000 0.814 163 E CB -0.698 29.093 29.700 0.152 0.000 0.752 163 E HN 0.569 nan 8.360 nan 0.000 0.466 164 A N 2.045 124.874 122.820 0.016 0.000 1.849 164 A HA -0.186 4.134 4.320 0.000 0.000 0.217 164 A C 2.487 180.012 177.584 -0.097 0.000 1.202 164 A CA 2.580 54.635 52.037 0.030 0.000 0.629 164 A CB -0.906 18.130 19.000 0.060 0.000 0.834 164 A HN 0.290 nan 8.150 nan 0.000 0.447 165 A N -0.888 121.813 122.820 -0.198 0.000 2.019 165 A HA -0.153 4.167 4.320 0.000 0.000 0.219 165 A C 2.213 179.627 177.584 -0.282 0.000 1.164 165 A CA 1.591 53.482 52.037 -0.242 0.000 0.644 165 A CB -0.444 18.398 19.000 -0.263 0.000 0.805 165 A HN 0.576 nan 8.150 nan 0.000 0.449 166 R N -2.157 118.068 120.500 -0.457 0.000 2.115 166 R HA 0.079 4.419 4.340 0.000 0.000 0.226 166 R C -0.707 175.053 176.300 -0.901 0.000 1.100 166 R CA 0.645 56.240 56.100 -0.842 0.000 0.980 166 R CB 0.005 29.441 30.300 -1.440 0.000 0.875 166 R HN 0.492 nan 8.270 nan 0.000 0.445 167 F N -1.351 118.591 119.950 -0.013 0.000 2.569 167 F HA 0.355 4.882 4.527 0.000 0.000 0.312 167 F C 0.949 176.799 175.800 0.082 0.000 1.109 167 F CA -1.254 56.791 58.000 0.074 0.000 0.919 167 F CB 1.424 40.503 39.000 0.132 0.000 1.211 167 F HN -0.329 nan 8.300 nan 0.000 0.446 168 R N 1.126 121.790 120.500 0.273 0.000 2.189 168 R HA -0.170 4.170 4.340 0.000 0.000 0.223 168 R C 1.550 177.974 176.300 0.208 0.000 1.092 168 R CA 1.426 57.627 56.100 0.170 0.000 0.989 168 R CB -0.265 30.118 30.300 0.138 0.000 0.876 168 R HN 0.815 nan 8.270 nan 0.000 0.457 169 Y N 0.502 120.895 120.300 0.155 0.000 2.181 169 Y HA -0.191 4.359 4.550 0.000 0.000 0.288 169 Y C 1.802 177.768 175.900 0.109 0.000 1.146 169 Y CA 1.809 59.970 58.100 0.102 0.000 1.164 169 Y CB -0.113 38.384 38.460 0.062 0.000 0.982 169 Y HN -0.122 nan 8.280 nan 0.000 0.515 170 V N 0.270 120.367 119.914 0.305 0.000 2.307 170 V HA -0.278 3.842 4.120 0.000 0.000 0.245 170 V C 2.565 178.735 176.094 0.126 0.000 1.045 170 V CA 1.963 64.391 62.300 0.213 0.000 1.024 170 V CB -1.358 30.676 31.823 0.352 0.000 0.651 170 V HN 0.600 nan 8.190 nan 0.000 0.449 171 S N 0.473 116.247 115.700 0.123 0.000 2.382 171 S HA -0.246 4.224 4.470 0.000 0.000 0.228 171 S C 1.924 176.594 174.600 0.117 0.000 1.027 171 S CA 1.418 59.683 58.200 0.107 0.000 0.991 171 S CB -0.402 62.772 63.200 -0.044 0.000 0.823 171 S HN 0.454 nan 8.310 nan 0.000 0.469 172 K N 1.094 121.503 120.400 0.014 0.000 2.062 172 K HA 0.292 4.612 4.320 0.000 0.000 0.205 172 K C 2.013 178.522 176.600 -0.152 0.000 1.051 172 K CA 0.391 56.653 56.287 -0.041 0.000 0.941 172 K CB -0.760 31.707 32.500 -0.056 0.000 0.719 172 K HN 0.181 nan 8.250 nan 0.000 0.440 173 L N 0.679 121.736 121.223 -0.277 0.000 2.127 173 L HA -0.157 4.183 4.340 0.000 0.000 0.211 173 L C 1.807 178.326 176.870 -0.585 0.000 1.089 173 L CA 1.589 56.136 54.840 -0.487 0.000 0.757 173 L CB -0.614 41.121 42.059 -0.540 0.000 0.899 173 L HN -0.015 nan 8.230 nan 0.000 0.434 174 V N -1.868 117.884 119.914 -0.269 0.000 2.649 174 V HA -0.134 3.986 4.120 0.000 0.000 0.248 174 V C 2.533 178.514 176.094 -0.187 0.000 1.054 174 V CA 0.710 62.877 62.300 -0.222 0.000 1.073 174 V CB -0.190 31.622 31.823 -0.020 0.000 0.699 174 V HN 0.150 nan 8.190 nan 0.000 0.463 175 V N 1.784 121.682 119.914 -0.026 0.000 2.295 175 V HA -0.274 3.846 4.120 0.000 0.000 0.246 175 V C 2.437 178.486 176.094 -0.076 0.000 1.049 175 V CA 2.512 64.825 62.300 0.021 0.000 1.024 175 V CB -0.718 31.157 31.823 0.086 0.000 0.648 175 V HN 0.650 nan 8.190 nan 0.000 0.447 176 I N -0.875 119.614 120.570 -0.136 0.000 2.208 176 I HA -0.221 3.949 4.170 0.000 0.000 0.245 176 I C 2.588 178.606 176.117 -0.165 0.000 1.097 176 I CA 2.234 63.447 61.300 -0.146 0.000 1.363 176 I CB -0.819 37.072 38.000 -0.182 0.000 1.051 176 I HN 0.327 nan 8.210 nan 0.000 0.413 177 S N 1.727 117.269 115.700 -0.263 0.000 2.365 177 S HA -0.243 4.227 4.470 0.000 0.000 0.221 177 S C 2.127 176.665 174.600 -0.104 0.000 1.037 177 S CA 2.108 60.182 58.200 -0.210 0.000 1.060 177 S CB -0.724 62.312 63.200 -0.273 0.000 0.974 177 S HN 0.552 nan 8.310 nan 0.000 0.427 178 L N 1.038 122.195 121.223 -0.109 0.000 2.081 178 L HA -0.117 4.223 4.340 0.000 0.000 0.212 178 L C 2.703 179.544 176.870 -0.049 0.000 1.080 178 L CA 1.654 56.449 54.840 -0.075 0.000 0.754 178 L CB -0.409 41.597 42.059 -0.087 0.000 0.893 178 L HN 0.333 nan 8.230 nan 0.000 0.433 179 S N -0.568 115.103 115.700 -0.050 0.000 2.368 179 S HA -0.100 4.370 4.470 0.000 0.000 0.224 179 S C 1.601 176.181 174.600 -0.034 0.000 1.029 179 S CA 1.089 59.269 58.200 -0.034 0.000 0.988 179 S CB -0.232 62.949 63.200 -0.032 0.000 0.838 179 S HN 0.485 nan 8.310 nan 0.000 0.462 180 N N 0.686 119.359 118.700 -0.044 0.000 2.467 180 N HA 0.071 4.811 4.740 0.000 0.000 0.184 180 N C 0.321 175.817 175.510 -0.024 0.000 1.106 180 N CA 0.177 53.207 53.050 -0.033 0.000 0.892 180 N CB -0.053 38.410 38.487 -0.040 0.000 0.969 180 N HN 0.171 nan 8.380 nan 0.000 0.454 181 R N 0.094 120.578 120.500 -0.027 0.000 3.416 181 R HA -0.212 4.128 4.340 0.000 0.000 0.263 181 R C -1.275 175.020 176.300 -0.008 0.000 1.053 181 R CA 0.754 56.842 56.100 -0.020 0.000 0.705 181 R CB -1.674 28.614 30.300 -0.020 0.000 1.124 181 R HN 0.262 nan 8.270 nan 0.000 0.444 182 A N -0.256 122.565 122.820 0.003 0.000 2.437 182 A HA 0.803 5.123 4.320 0.000 0.000 0.293 182 A C 0.104 177.731 177.584 0.071 0.000 1.038 182 A CA -0.228 51.823 52.037 0.024 0.000 0.708 182 A CB 1.308 20.319 19.000 0.018 0.000 1.251 182 A HN 0.643 nan 8.150 nan 0.000 0.409 183 A N 1.383 124.255 122.820 0.086 0.000 2.504 183 A HA 0.623 4.943 4.320 0.000 0.000 0.242 183 A C -0.028 177.704 177.584 0.247 0.000 1.100 183 A CA 0.993 53.122 52.037 0.153 0.000 0.786 183 A CB -0.179 18.855 19.000 0.057 0.000 1.050 183 A HN 2.002 nan 8.150 nan 0.000 0.512 184 F N -2.588 117.346 119.950 -0.025 0.000 2.686 184 F HA 0.677 5.204 4.527 0.000 0.000 0.311 184 F C -0.963 174.827 175.800 -0.016 0.000 1.128 184 F CA -1.017 56.970 58.000 -0.022 0.000 0.946 184 F CB 1.108 40.090 39.000 -0.029 0.000 1.336 184 F HN 0.575 nan 8.300 nan 0.000 0.457 185 Q N 1.594 121.282 119.800 -0.187 0.000 2.365 185 Q HA 0.490 4.830 4.340 0.000 0.000 0.269 185 Q C -2.786 173.121 176.000 -0.154 0.000 1.061 185 Q CA -2.167 53.458 55.803 -0.296 0.000 0.816 185 Q CB 2.397 31.054 28.738 -0.136 0.000 1.325 185 Q HN 0.381 nan 8.270 nan 0.000 0.446 186 P HA -0.112 nan 4.420 nan 0.000 0.260 186 P C -1.045 176.268 177.300 0.021 0.000 1.185 186 P CA 0.419 63.504 63.100 -0.026 0.000 0.763 186 P CB 0.344 31.997 31.700 -0.078 0.000 0.776 187 D N 5.652 126.110 120.400 0.097 0.000 2.387 187 D HA 0.127 4.767 4.640 0.000 0.000 0.251 187 D C -1.671 174.655 176.300 0.043 0.000 1.141 187 D CA -1.971 52.074 54.000 0.074 0.000 0.987 187 D CB -0.061 40.809 40.800 0.116 0.000 1.116 187 D HN 0.145 nan 8.370 nan 0.000 0.491 188 P HA -0.216 nan 4.420 nan 0.000 0.218 188 P C 1.266 178.547 177.300 -0.033 0.000 1.146 188 P CA 1.609 64.703 63.100 -0.010 0.000 0.813 188 P CB 0.074 31.769 31.700 -0.008 0.000 0.778 189 S N -1.077 114.608 115.700 -0.025 0.000 2.395 189 S HA -0.053 4.417 4.470 0.000 0.000 0.225 189 S C 2.223 176.699 174.600 -0.208 0.000 1.027 189 S CA 0.558 58.686 58.200 -0.120 0.000 0.965 189 S CB -1.234 61.898 63.200 -0.115 0.000 0.812 189 S HN 0.040 nan 8.310 nan 0.000 0.482 190 M N 1.558 121.159 119.600 0.002 0.000 2.132 190 M HA -0.014 4.466 4.480 0.000 0.000 0.263 190 M C 1.839 178.120 176.300 -0.032 0.000 1.065 190 M CA 1.448 56.818 55.300 0.118 0.000 1.122 190 M CB -0.396 32.428 32.600 0.373 0.000 1.365 190 M HN 0.472 nan 8.290 nan 0.000 0.411 191 L N -1.865 119.333 121.223 -0.041 0.000 2.217 191 L HA 0.079 4.419 4.340 0.000 0.000 0.211 191 L C 2.333 179.156 176.870 -0.079 0.000 1.107 191 L CA 1.657 56.451 54.840 -0.075 0.000 0.783 191 L CB -1.854 40.148 42.059 -0.095 0.000 0.919 191 L HN 0.235 nan 8.230 nan 0.000 0.442 192 S N 0.245 115.883 115.700 -0.104 0.000 2.370 192 S HA -0.115 4.355 4.470 0.000 0.000 0.226 192 S C 1.984 176.501 174.600 -0.138 0.000 1.033 192 S CA 1.538 59.675 58.200 -0.104 0.000 1.011 192 S CB -0.448 62.678 63.200 -0.123 0.000 0.852 192 S HN 0.525 nan 8.310 nan 0.000 0.457 193 L N 0.922 121.973 121.223 -0.287 0.000 1.994 193 L HA -0.102 4.238 4.340 0.000 0.000 0.208 193 L C 2.768 179.536 176.870 -0.170 0.000 1.071 193 L CA 1.858 56.396 54.840 -0.503 0.000 0.745 193 L CB -0.746 40.605 42.059 -1.179 0.000 0.892 193 L HN 0.389 nan 8.230 nan 0.000 0.431 194 E N 0.302 120.494 120.200 -0.014 0.000 2.118 194 E HA -0.201 4.149 4.350 0.000 0.000 0.195 194 E C 1.424 178.204 176.600 0.300 0.000 0.992 194 E CA 1.269 57.844 56.400 0.291 0.000 0.804 194 E CB -0.202 29.641 29.700 0.239 0.000 0.741 194 E HN 0.506 nan 8.360 nan 0.000 0.458 195 N N -0.121 118.683 118.700 0.173 0.000 2.449 195 N HA -0.007 4.733 4.740 0.000 0.000 0.191 195 N C 0.352 175.960 175.510 0.164 0.000 1.161 195 N CA 0.649 53.803 53.050 0.174 0.000 0.863 195 N CB 0.786 39.330 38.487 0.095 0.000 0.980 195 N HN 0.036 nan 8.380 nan 0.000 0.458 196 T N -1.713 112.954 114.554 0.188 0.000 3.111 196 T HA 0.024 4.374 4.350 0.000 0.000 0.284 196 T C 1.014 175.861 174.700 0.245 0.000 0.983 196 T CA -0.608 61.581 62.100 0.149 0.000 0.900 196 T CB 0.342 69.244 68.868 0.057 0.000 1.132 196 T HN 0.233 nan 8.240 nan 0.000 0.531 197 W N 3.101 124.520 121.300 0.198 0.000 2.317 197 W HA -0.181 4.479 4.660 0.000 0.000 0.318 197 W C 2.002 178.591 176.519 0.116 0.000 1.227 197 W CA 1.896 59.384 57.345 0.238 0.000 1.269 197 W CB -0.252 29.359 29.460 0.251 0.000 1.155 197 W HN 0.421 nan 8.180 nan 0.000 0.484 198 E N -0.476 119.742 120.200 0.029 0.000 2.058 198 E HA -0.219 4.131 4.350 0.000 0.000 0.194 198 E C -0.317 176.176 176.600 -0.178 0.000 0.997 198 E CA 1.980 58.260 56.400 -0.201 0.000 0.801 198 E CB -1.047 28.637 29.700 -0.027 0.000 0.746 198 E HN 0.126 nan 8.360 nan 0.000 0.450 199 P HA -0.159 nan 4.420 nan 0.000 0.213 199 P C 1.487 178.681 177.300 -0.176 0.000 1.170 199 P CA 1.125 64.162 63.100 -0.106 0.000 0.893 199 P CB -0.093 31.573 31.700 -0.055 0.000 0.784 200 L N -0.768 120.369 121.223 -0.145 0.000 2.043 200 L HA -0.244 4.096 4.340 0.000 0.000 0.212 200 L C 2.377 179.099 176.870 -0.246 0.000 1.075 200 L CA 1.717 56.436 54.840 -0.202 0.000 0.752 200 L CB -0.892 41.150 42.059 -0.029 0.000 0.891 200 L HN 0.029 nan 8.230 nan 0.000 0.432 201 S N -0.869 114.678 115.700 -0.254 0.000 2.365 201 S HA -0.259 4.211 4.470 0.000 0.000 0.225 201 S C 2.009 176.459 174.600 -0.250 0.000 1.039 201 S CA 1.407 59.426 58.200 -0.301 0.000 1.033 201 S CB -0.305 62.585 63.200 -0.516 0.000 0.887 201 S HN 0.353 nan 8.310 nan 0.000 0.447 202 R N 0.911 121.282 120.500 -0.216 0.000 2.062 202 R HA -0.064 4.276 4.340 0.000 0.000 0.231 202 R C 2.550 178.819 176.300 -0.052 0.000 1.136 202 R CA 1.199 57.257 56.100 -0.070 0.000 0.948 202 R CB -0.601 29.658 30.300 -0.068 0.000 0.845 202 R HN 0.380 nan 8.270 nan 0.000 0.430 203 A N 0.534 123.177 122.820 -0.296 0.000 1.870 203 A HA -0.239 4.081 4.320 0.000 0.000 0.219 203 A C 2.265 179.560 177.584 -0.481 0.000 1.224 203 A CA 2.372 54.021 52.037 -0.645 0.000 0.650 203 A CB -1.162 17.030 19.000 -1.346 0.000 0.836 203 A HN 0.226 nan 8.150 nan 0.000 0.454 204 V N -0.437 119.233 119.914 -0.406 0.000 2.219 204 V HA -0.379 3.741 4.120 0.000 0.000 0.248 204 V C 2.598 178.797 176.094 0.176 0.000 1.053 204 V CA 2.525 64.873 62.300 0.080 0.000 1.009 204 V CB -1.127 30.744 31.823 0.079 0.000 0.636 204 V HN 0.694 nan 8.190 nan 0.000 0.445 205 Q N -1.360 118.419 119.800 -0.035 0.000 2.443 205 Q HA -0.182 4.158 4.340 0.000 0.000 0.213 205 Q C 1.932 177.798 176.000 -0.224 0.000 0.982 205 Q CA 1.112 56.806 55.803 -0.182 0.000 0.894 205 Q CB -0.104 28.404 28.738 -0.384 0.000 0.947 205 Q HN 0.727 nan 8.270 nan 0.000 0.480 206 H N -1.634 117.462 119.070 0.044 0.000 2.750 206 H HA 0.137 4.693 4.556 0.000 0.000 0.263 206 H C 0.218 175.637 175.328 0.152 0.000 0.964 206 H CA 0.230 56.315 56.048 0.062 0.000 1.205 206 H CB 0.633 30.396 29.762 0.002 0.000 1.454 206 H HN 0.084 nan 8.280 nan 0.000 0.503 207 T N 2.263 117.025 114.554 0.346 0.000 2.923 207 T HA 0.126 4.476 4.350 0.000 0.000 0.309 207 T C 0.248 175.033 174.700 0.142 0.000 1.059 207 T CA 0.507 62.787 62.100 0.300 0.000 1.133 207 T CB 0.609 69.645 68.868 0.281 0.000 1.053 207 T HN -0.059 nan 8.240 nan 0.000 0.530 208 V N 4.104 124.062 119.914 0.072 0.000 2.891 208 V HA 0.341 4.461 4.120 0.000 0.000 0.304 208 V C -0.211 175.870 176.094 -0.022 0.000 1.171 208 V CA -1.037 61.277 62.300 0.022 0.000 0.943 208 V CB 2.005 33.858 31.823 0.050 0.000 1.037 208 V HN 0.836 nan 8.190 nan 0.000 0.427 209 Q N 2.233 122.005 119.800 -0.047 0.000 2.475 209 Q HA -0.234 4.106 4.340 0.000 0.000 0.280 209 Q C 0.594 176.538 176.000 -0.093 0.000 1.234 209 Q CA 1.289 57.057 55.803 -0.059 0.000 0.873 209 Q CB -1.359 27.356 28.738 -0.037 0.000 1.256 209 Q HN 1.239 nan 8.270 nan 0.000 0.475 210 D N -1.945 118.375 120.400 -0.132 0.000 2.955 210 D HA -0.169 4.471 4.640 0.000 0.000 0.226 210 D C -0.814 175.342 176.300 -0.238 0.000 1.178 210 D CA 1.958 55.849 54.000 -0.181 0.000 0.808 210 D CB -0.165 40.544 40.800 -0.151 0.000 1.099 210 D HN 0.473 nan 8.370 nan 0.000 0.421 211 T N -0.022 114.420 114.554 -0.187 0.000 2.908 211 T HA 0.585 4.935 4.350 0.000 0.000 0.290 211 T C -0.309 174.349 174.700 -0.070 0.000 1.034 211 T CA -0.671 61.297 62.100 -0.220 0.000 1.010 211 T CB 0.857 69.663 68.868 -0.103 0.000 1.068 211 T HN -0.041 nan 8.240 nan 0.000 0.481 212 F N 2.137 122.089 119.950 0.004 0.000 2.385 212 F HA 0.389 4.916 4.527 0.000 0.000 0.336 212 F C -1.351 174.450 175.800 0.001 0.000 1.100 212 F CA -2.521 55.487 58.000 0.013 0.000 1.116 212 F CB 0.281 39.284 39.000 0.006 0.000 1.166 212 F HN 0.373 nan 8.300 nan 0.000 0.511 213 P HA -0.151 nan 4.420 nan 0.000 0.213 213 P C -0.574 176.759 177.300 0.055 0.000 1.170 213 P CA 1.689 64.836 63.100 0.079 0.000 0.902 213 P CB 0.199 31.902 31.700 0.005 0.000 0.789 214 Q N -0.743 119.081 119.800 0.039 0.000 2.342 214 Q HA 0.295 4.635 4.340 0.000 0.000 0.267 214 Q C -0.102 175.932 176.000 0.057 0.000 1.038 214 Q CA -0.776 55.039 55.803 0.021 0.000 0.832 214 Q CB 0.580 29.301 28.738 -0.028 0.000 1.323 214 Q HN -0.055 nan 8.270 nan 0.000 0.448 215 N N 0.135 118.868 118.700 0.055 0.000 2.174 215 N HA 0.067 4.807 4.740 0.000 0.000 0.215 215 N C -0.957 174.582 175.510 0.049 0.000 1.322 215 N CA 0.548 53.641 53.050 0.072 0.000 0.880 215 N CB 0.415 38.924 38.487 0.037 0.000 1.090 215 N HN 0.307 nan 8.380 nan 0.000 0.436 216 V N 0.798 120.746 119.914 0.056 0.000 2.610 216 V HA 0.137 4.257 4.120 0.000 0.000 0.288 216 V C -0.373 175.720 176.094 -0.003 0.000 1.055 216 V CA -0.769 61.537 62.300 0.009 0.000 0.902 216 V CB 1.552 33.366 31.823 -0.015 0.000 1.030 216 V HN 0.563 nan 8.190 nan 0.000 0.448 217 T N 6.508 121.053 114.554 -0.015 0.000 2.856 217 T HA 0.750 5.100 4.350 0.000 0.000 0.292 217 T C -0.213 174.464 174.700 -0.038 0.000 0.980 217 T CA -0.038 62.047 62.100 -0.025 0.000 1.091 217 T CB 0.856 69.714 68.868 -0.016 0.000 0.936 217 T HN 0.367 nan 8.240 nan 0.000 0.503 218 L N 2.751 123.943 121.223 -0.052 0.000 2.309 218 L HA 0.695 5.035 4.340 0.000 0.000 0.261 218 L C -0.763 176.072 176.870 -0.058 0.000 1.021 218 L CA -1.211 53.588 54.840 -0.068 0.000 0.823 218 L CB 1.945 43.947 42.059 -0.095 0.000 1.366 218 L HN 0.490 nan 8.230 nan 0.000 0.423 219 I N 0.671 121.200 120.570 -0.068 0.000 2.498 219 I HA 0.302 4.472 4.170 0.000 0.000 0.290 219 I C -0.377 175.705 176.117 -0.059 0.000 1.032 219 I CA -0.443 60.827 61.300 -0.051 0.000 1.073 219 I CB 2.030 40.005 38.000 -0.041 0.000 1.251 219 I HN 0.731 nan 8.210 nan 0.000 0.426 220 N N 4.178 122.858 118.700 -0.034 0.000 2.566 220 N HA 0.311 5.051 4.740 0.000 0.000 0.299 220 N C 1.089 176.597 175.510 -0.003 0.000 1.277 220 N CA -0.826 52.211 53.050 -0.022 0.000 0.965 220 N CB 1.083 39.568 38.487 -0.002 0.000 1.142 220 N HN 0.365 nan 8.380 nan 0.000 0.596 221 V N -2.148 117.777 119.914 0.018 0.000 2.407 221 V HA -0.109 4.011 4.120 0.000 0.000 0.248 221 V C 2.011 178.116 176.094 0.019 0.000 1.055 221 V CA 1.260 63.578 62.300 0.030 0.000 1.049 221 V CB -1.000 30.850 31.823 0.046 0.000 0.662 221 V HN 0.525 nan 8.190 nan 0.000 0.455 222 R N -0.093 120.415 120.500 0.015 0.000 2.307 222 R HA 0.185 4.525 4.340 0.000 0.000 0.199 222 R C 1.033 177.336 176.300 0.005 0.000 1.000 222 R CA 0.398 56.505 56.100 0.011 0.000 1.023 222 R CB -0.706 29.600 30.300 0.011 0.000 0.908 222 R HN 0.756 nan 8.270 nan 0.000 0.473 223 Q N -0.135 119.666 119.800 0.001 0.000 2.481 223 Q HA -0.198 4.142 4.340 0.000 0.000 0.283 223 Q C -1.163 174.835 176.000 -0.004 0.000 1.292 223 Q CA 0.734 56.535 55.803 -0.004 0.000 0.819 223 Q CB -1.306 27.430 28.738 -0.003 0.000 1.202 223 Q HN 0.489 nan 8.270 nan 0.000 0.446 224 E N 0.370 120.568 120.200 -0.003 0.000 2.212 224 E HA 0.396 4.746 4.350 0.000 0.000 0.270 224 E C -0.205 176.392 176.600 -0.006 0.000 0.956 224 E CA -1.052 55.346 56.400 -0.002 0.000 0.825 224 E CB 0.984 30.686 29.700 0.003 0.000 1.167 224 E HN 0.021 nan 8.360 nan 0.000 0.400 225 R N 1.522 122.019 120.500 -0.005 0.000 2.345 225 R HA 0.109 4.449 4.340 0.000 0.000 0.331 225 R C -0.793 175.503 176.300 -0.006 0.000 1.067 225 R CA -0.064 56.032 56.100 -0.008 0.000 0.962 225 R CB -0.032 30.265 30.300 -0.005 0.000 0.987 225 R HN 0.268 nan 8.270 nan 0.000 0.451 226 V N 5.136 125.041 119.914 -0.015 0.000 2.240 226 V HA 0.113 4.233 4.120 0.000 0.000 0.265 226 V C 0.467 176.535 176.094 -0.043 0.000 1.073 226 V CA -0.686 61.605 62.300 -0.015 0.000 0.857 226 V CB 1.194 33.008 31.823 -0.014 0.000 1.114 226 V HN 0.348 nan 8.190 nan 0.000 0.469 227 V N 4.998 124.896 119.914 -0.027 0.000 2.572 227 V HA 0.269 4.389 4.120 0.000 0.000 0.291 227 V C 0.199 176.248 176.094 -0.074 0.000 1.039 227 V CA -0.044 62.237 62.300 -0.033 0.000 1.055 227 V CB 1.478 33.298 31.823 -0.006 0.000 0.969 227 V HN 0.525 nan 8.190 nan 0.000 0.482 228 V N 3.931 123.797 119.914 -0.080 0.000 2.483 228 V HA 0.363 4.483 4.120 0.000 0.000 0.297 228 V C 0.468 176.615 176.094 0.087 0.000 1.027 228 V CA 0.007 62.233 62.300 -0.123 0.000 0.855 228 V CB 1.654 33.315 31.823 -0.270 0.000 0.995 228 V HN 0.899 nan 8.190 nan 0.000 0.424 229 S N 2.365 118.065 115.700 0.000 0.000 2.578 229 S HA 0.186 4.656 4.470 0.000 0.000 0.228 229 S C 0.692 174.975 174.600 -0.528 0.000 1.022 229 S CA 0.190 58.371 58.200 -0.031 0.000 0.967 229 S CB 0.304 63.492 63.200 -0.019 0.000 0.914 229 S HN 0.698 nan 8.310 nan 0.000 0.515 230 S N 1.252 116.632 115.700 -0.533 0.000 2.451 230 S HA 0.460 4.930 4.470 0.000 0.000 0.301 230 S C 0.597 174.744 174.600 -0.754 0.000 1.116 230 S CA -0.659 57.169 58.200 -0.620 0.000 1.093 230 S CB 1.206 64.289 63.200 -0.195 0.000 1.017 230 S HN 0.348 nan 8.310 nan 0.000 0.482 231 L N 5.276 126.034 121.223 -0.776 0.000 2.201 231 L HA 0.111 4.451 4.340 0.000 0.000 0.212 231 L C 1.832 178.693 176.870 -0.014 0.000 1.105 231 L CA 2.011 56.720 54.840 -0.218 0.000 0.775 231 L CB -0.497 41.511 42.059 -0.085 0.000 0.913 231 L HN 0.784 nan 8.230 nan 0.000 0.440 232 S N -1.586 114.069 115.700 -0.075 0.000 2.602 232 S HA 0.080 4.550 4.470 0.000 0.000 0.246 232 S C 0.554 175.159 174.600 0.008 0.000 1.009 232 S CA -0.641 57.546 58.200 -0.021 0.000 1.052 232 S CB -1.003 62.163 63.200 -0.056 0.000 0.778 232 S HN 0.446 nan 8.310 nan 0.000 0.455 233 H N 2.184 121.229 119.070 -0.043 0.000 2.548 233 H HA 0.294 4.850 4.556 0.000 0.000 0.331 233 H C -2.100 173.242 175.328 0.022 0.000 1.093 233 H CA -1.594 54.443 56.048 -0.018 0.000 1.367 233 H CB 1.676 31.431 29.762 -0.012 0.000 1.455 233 H HN 0.010 nan 8.280 nan 0.000 0.519 234 P HA -0.209 nan 4.420 nan 0.000 0.216 234 P C 1.462 178.869 177.300 0.178 0.000 1.154 234 P CA 2.333 65.443 63.100 0.017 0.000 0.865 234 P CB 0.072 31.713 31.700 -0.099 0.000 0.789 235 S N -1.580 114.350 115.700 0.383 0.000 2.537 235 S HA -0.075 4.395 4.470 0.000 0.000 0.240 235 S C 1.635 176.339 174.600 0.173 0.000 0.981 235 S CA 0.934 59.271 58.200 0.227 0.000 0.948 235 S CB -1.452 61.844 63.200 0.161 0.000 0.759 235 S HN -0.004 nan 8.310 nan 0.000 0.531 236 V N 2.287 122.334 119.914 0.221 0.000 3.406 236 V HA 0.001 4.121 4.120 0.000 0.000 0.263 236 V C 2.653 178.857 176.094 0.183 0.000 1.172 236 V CA 1.162 63.586 62.300 0.206 0.000 1.140 236 V CB -0.668 31.302 31.823 0.245 0.000 0.784 236 V HN 0.760 nan 8.190 nan 0.000 0.467 237 S N 1.178 116.972 115.700 0.157 0.000 2.522 237 S HA 0.066 4.536 4.470 0.000 0.000 0.227 237 S C 1.915 176.608 174.600 0.156 0.000 0.986 237 S CA 0.856 59.138 58.200 0.136 0.000 0.929 237 S CB -0.144 63.119 63.200 0.104 0.000 0.769 237 S HN 0.523 nan 8.310 nan 0.000 0.529 238 A N 0.773 123.697 122.820 0.174 0.000 2.119 238 A HA 0.357 4.677 4.320 0.000 0.000 0.216 238 A C 0.866 178.645 177.584 0.325 0.000 1.152 238 A CA 0.093 52.261 52.037 0.217 0.000 0.708 238 A CB -0.439 18.644 19.000 0.138 0.000 0.805 238 A HN 0.510 nan 8.150 nan 0.000 0.460 239 L N -0.292 121.122 121.223 0.318 0.000 2.360 239 L HA 0.473 4.813 4.340 0.000 0.000 0.276 239 L C 1.049 178.051 176.870 0.220 0.000 1.121 239 L CA 0.514 55.583 54.840 0.382 0.000 0.845 239 L CB 1.035 43.291 42.059 0.328 0.000 1.143 239 L HN 0.164 nan 8.230 nan 0.000 0.452 240 A N 5.670 128.572 122.820 0.135 0.000 1.984 240 A HA 0.409 4.729 4.320 0.000 0.000 0.203 240 A C 0.326 177.931 177.584 0.036 0.000 1.292 240 A CA 0.269 52.338 52.037 0.053 0.000 0.782 240 A CB 0.114 19.109 19.000 -0.008 0.000 0.924 240 A HN 0.538 nan 8.150 nan 0.000 0.475 241 L N 0.519 121.755 121.223 0.022 0.000 2.410 241 L HA 0.537 4.877 4.340 0.000 0.000 0.270 241 L C -0.881 176.202 176.870 0.355 0.000 0.983 241 L CA -0.219 54.689 54.840 0.113 0.000 0.822 241 L CB 2.094 44.176 42.059 0.038 0.000 1.285 241 L HN 0.284 nan 8.230 nan 0.000 0.409 242 M N 3.892 123.637 119.600 0.243 0.000 2.404 242 M HA 0.379 4.859 4.480 0.000 0.000 0.338 242 M C -0.591 175.687 176.300 -0.036 0.000 1.150 242 M CA -0.872 54.477 55.300 0.082 0.000 1.016 242 M CB 2.221 34.794 32.600 -0.045 0.000 1.672 242 M HN 0.350 nan 8.290 nan 0.000 0.448 243 L N 2.983 123.827 121.223 -0.631 0.000 2.426 243 L HA 0.222 4.562 4.340 0.000 0.000 0.271 243 L C -0.927 175.791 176.870 -0.254 0.000 1.169 243 L CA 0.177 54.660 54.840 -0.595 0.000 0.836 243 L CB 0.376 41.675 42.059 -1.266 0.000 1.112 243 L HN 0.643 nan 8.230 nan 0.000 0.465 244 F N 5.168 125.020 119.950 -0.162 0.000 2.494 244 F HA 0.150 4.677 4.527 0.000 0.000 0.369 244 F C 0.468 176.186 175.800 -0.136 0.000 1.098 244 F CA 0.035 57.959 58.000 -0.127 0.000 1.154 244 F CB 0.550 39.503 39.000 -0.078 0.000 1.103 244 F HN 0.354 nan 8.300 nan 0.000 0.549 245 V N 4.753 124.214 119.914 -0.755 0.000 2.695 245 V HA 0.065 4.185 4.120 0.000 0.000 0.230 245 V C 0.500 176.209 176.094 -0.642 0.000 1.110 245 V CA 0.912 62.911 62.300 -0.501 0.000 1.159 245 V CB 0.380 31.999 31.823 -0.340 0.000 0.875 245 V HN 0.886 nan 8.190 nan 0.000 0.502 246 C N -0.457 118.374 119.300 -0.782 0.000 3.090 246 C HA 0.714 5.174 4.460 0.000 0.000 0.305 246 C C -0.860 173.785 174.990 -0.574 0.000 1.292 246 C CA -1.088 57.589 59.018 -0.570 0.000 1.482 246 C CB 1.060 28.550 27.740 -0.417 0.000 1.897 246 C HN 0.394 nan 8.230 nan 0.000 0.469 247 N N 2.900 121.437 118.700 -0.272 0.000 2.437 247 N HA 0.651 5.391 4.740 0.000 0.000 0.259 247 N C -2.167 173.253 175.510 -0.151 0.000 0.983 247 N CA -0.864 52.092 53.050 -0.157 0.000 0.937 247 N CB 1.183 39.693 38.487 0.038 0.000 1.122 247 N HN 0.721 nan 8.380 nan 0.000 0.499 248 P HA 0.157 nan 4.420 nan 0.000 0.275 248 P C -0.092 177.175 177.300 -0.054 0.000 1.228 248 P CA -0.329 62.701 63.100 -0.117 0.000 0.786 248 P CB 1.775 33.395 31.700 -0.133 0.000 0.927 249 L N 1.306 122.523 121.223 -0.010 0.000 1.316 249 L HA 0.175 4.515 4.340 0.000 0.000 0.075 249 L C -0.270 176.612 176.870 0.021 0.000 1.511 249 L CA 0.560 55.404 54.840 0.006 0.000 1.115 249 L CB -0.359 41.698 42.059 -0.003 0.000 2.255 249 L HN 0.456 nan 8.230 nan 0.000 0.443 250 N N 0.000 118.710 118.700 0.017 0.000 1.763 250 N HA 0.000 4.740 4.740 0.000 0.000 0.220 250 N CA 0.000 53.063 53.050 0.022 0.000 0.885 250 N CB 0.000 38.497 38.487 0.016 0.000 1.341 250 N HN 0.000 nan 8.380 nan 0.000 0.667