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 3gos_1_A DATA FIRST_RESID -1 DATA SEQUENCE QSMQQLQNVI ETAFERRADI TPANVDTVTR EAITHVIDLL DTGALRVAEK DATA SEQUENCE IDGQWVTHQW LKKAVLLSFR INDNQVMEGA ETRYYDKVPM KFAGYDEARF DATA SEQUENCE QREGFRVVPP ATVRKGAFIA RNTVLMPSYV NIGAFVDEGT MVDTWATVGS DATA SEQUENCE CAQIGKNVHL SGGVGIGGVL EPLQANPTII EDNCFVGARS EVVEGVIVEE DATA SEQUENCE GSVISMGVFI GQSTRIYDRE TGEVHYGRVP AGSVVVSGNL PSKDGSYSLY DATA SEQUENCE CAVIVKKVDA XXXXXXGINE LLRTID 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 0.000 175.974 176.000 -0.043 0.000 1.003 -1 Q CA 0.000 55.775 55.803 -0.047 0.000 1.022 -1 Q CB 0.000 28.721 28.738 -0.029 0.000 1.108 0 S N 0.575 116.263 115.700 -0.020 0.000 2.383 0 S HA -0.164 4.249 4.470 -0.095 0.000 0.229 0 S C 1.857 176.450 174.600 -0.011 0.000 1.030 0 S CA 1.811 60.009 58.200 -0.004 0.000 1.002 0 S CB -0.296 62.917 63.200 0.022 0.000 0.829 0 S HN 0.374 nan 8.310 nan 0.000 0.467 1 M N 1.634 121.220 119.600 -0.022 0.000 2.175 1 M HA 0.050 4.473 4.480 -0.095 0.000 0.264 1 M C 2.328 178.501 176.300 -0.212 0.000 1.063 1 M CA 1.504 56.771 55.300 -0.055 0.000 1.119 1 M CB -0.643 31.952 32.600 -0.009 0.000 1.377 1 M HN 0.413 nan 8.290 nan 0.000 0.415 2 Q N -0.811 118.881 119.800 -0.181 0.000 2.050 2 Q HA -0.240 4.043 4.340 -0.095 0.000 0.202 2 Q C 2.137 178.006 176.000 -0.218 0.000 0.980 2 Q CA 1.788 57.453 55.803 -0.230 0.000 0.840 2 Q CB -0.298 28.353 28.738 -0.144 0.000 0.898 2 Q HN 0.618 nan 8.270 nan 0.000 0.424 3 Q N 0.297 120.017 119.800 -0.133 0.000 2.124 3 Q HA -0.132 4.150 4.340 -0.095 0.000 0.202 3 Q C 2.183 178.119 176.000 -0.106 0.000 0.977 3 Q CA 0.890 56.635 55.803 -0.096 0.000 0.850 3 Q CB -0.104 28.605 28.738 -0.049 0.000 0.901 3 Q HN 0.408 nan 8.270 nan 0.000 0.429 4 L N 0.619 121.775 121.223 -0.112 0.000 2.046 4 L HA -0.250 4.032 4.340 -0.095 0.000 0.208 4 L C 2.623 179.380 176.870 -0.189 0.000 1.077 4 L CA 1.506 56.315 54.840 -0.051 0.000 0.747 4 L CB -0.289 41.805 42.059 0.058 0.000 0.896 4 L HN 0.386 nan 8.230 nan 0.000 0.432 5 Q N 0.062 119.506 119.800 -0.595 0.000 2.119 5 Q HA -0.228 4.055 4.340 -0.095 0.000 0.201 5 Q C 1.706 177.492 176.000 -0.356 0.000 0.972 5 Q CA 2.101 57.343 55.803 -0.936 0.000 0.847 5 Q CB -0.058 27.693 28.738 -1.644 0.000 0.903 5 Q HN 0.620 nan 8.270 nan 0.000 0.433 6 N N -0.517 118.034 118.700 -0.248 0.000 2.120 6 N HA -0.154 4.529 4.740 -0.095 0.000 0.188 6 N C 1.851 177.340 175.510 -0.034 0.000 1.024 6 N CA 1.379 54.362 53.050 -0.113 0.000 0.852 6 N CB 0.001 38.432 38.487 -0.095 0.000 1.003 6 N HN 0.033 nan 8.380 nan 0.000 0.424 7 V N 1.940 121.842 119.914 -0.019 0.000 2.287 7 V HA -0.229 3.834 4.120 -0.095 0.000 0.248 7 V C 2.213 178.355 176.094 0.080 0.000 1.053 7 V CA 1.302 63.622 62.300 0.034 0.000 1.027 7 V CB -0.502 31.348 31.823 0.044 0.000 0.646 7 V HN 0.314 nan 8.190 nan 0.000 0.447 8 I N 0.275 120.912 120.570 0.112 0.000 2.127 8 I HA -0.228 3.885 4.170 -0.095 0.000 0.241 8 I C 2.549 178.783 176.117 0.195 0.000 1.075 8 I CA 1.739 63.153 61.300 0.189 0.000 1.334 8 I CB -1.359 36.833 38.000 0.320 0.000 1.040 8 I HN 0.463 nan 8.210 nan 0.000 0.405 9 E N 0.195 120.482 120.200 0.144 0.000 2.110 9 E HA -0.162 4.131 4.350 -0.095 0.000 0.193 9 E C 2.097 178.797 176.600 0.166 0.000 0.988 9 E CA 1.785 58.280 56.400 0.158 0.000 0.804 9 E CB -0.156 29.594 29.700 0.083 0.000 0.745 9 E HN 0.474 nan 8.360 nan 0.000 0.458 10 T N 0.973 115.591 114.554 0.106 0.000 2.737 10 T HA -0.148 4.144 4.350 -0.095 0.000 0.265 10 T C 2.077 176.837 174.700 0.101 0.000 1.038 10 T CA 1.208 63.359 62.100 0.085 0.000 1.144 10 T CB -0.292 68.606 68.868 0.050 0.000 0.866 10 T HN 0.256 nan 8.240 nan 0.000 0.434 11 A N 1.110 124.000 122.820 0.117 0.000 1.908 11 A HA -0.090 4.173 4.320 -0.095 0.000 0.218 11 A C 2.026 179.699 177.584 0.149 0.000 1.181 11 A CA 1.493 53.600 52.037 0.118 0.000 0.627 11 A CB -1.077 17.999 19.000 0.127 0.000 0.818 11 A HN 0.454 nan 8.150 nan 0.000 0.445 12 F N 1.063 121.050 119.950 0.062 0.000 2.134 12 F HA -0.093 4.373 4.527 -0.102 0.000 0.299 12 F C 2.751 178.579 175.800 0.047 0.000 1.097 12 F CA 2.172 60.209 58.000 0.062 0.000 1.264 12 F CB -0.665 38.382 39.000 0.078 0.000 1.001 12 F HN 0.394 nan 8.300 nan 0.000 0.479 13 E N 1.262 121.534 120.200 0.120 0.000 2.118 13 E HA -0.241 4.052 4.350 -0.095 0.000 0.195 13 E C 1.789 178.362 176.600 -0.044 0.000 0.992 13 E CA 1.785 58.204 56.400 0.032 0.000 0.804 13 E CB -1.071 28.671 29.700 0.069 0.000 0.741 13 E HN 0.684 nan 8.360 nan 0.000 0.458 14 R N 0.025 120.506 120.500 -0.031 0.000 2.696 14 R HA 0.310 4.593 4.340 -0.095 0.000 0.355 14 R C 1.804 178.066 176.300 -0.064 0.000 1.138 14 R CA 0.097 56.172 56.100 -0.042 0.000 1.059 14 R CB 0.023 30.317 30.300 -0.010 0.000 1.380 14 R HN 0.440 nan 8.270 nan 0.000 0.578 15 R N 0.277 120.697 120.500 -0.133 0.000 2.120 15 R HA -0.035 4.247 4.340 -0.095 0.000 0.234 15 R C 1.682 177.923 176.300 -0.098 0.000 1.123 15 R CA 1.481 57.499 56.100 -0.135 0.000 0.975 15 R CB -0.377 29.749 30.300 -0.289 0.000 0.866 15 R HN 0.237 nan 8.270 nan 0.000 0.446 16 A N 1.858 124.615 122.820 -0.106 0.000 2.024 16 A HA -0.158 4.105 4.320 -0.095 0.000 0.220 16 A C 1.193 178.754 177.584 -0.039 0.000 1.164 16 A CA 1.701 53.697 52.037 -0.067 0.000 0.643 16 A CB -0.278 18.684 19.000 -0.064 0.000 0.806 16 A HN 0.364 nan 8.150 nan 0.000 0.451 17 D N -0.562 119.819 120.400 -0.033 0.000 2.355 17 D HA 0.144 4.727 4.640 -0.095 0.000 0.218 17 D C 0.365 176.661 176.300 -0.006 0.000 1.004 17 D CA 0.412 54.403 54.000 -0.015 0.000 0.880 17 D CB 0.107 40.900 40.800 -0.011 0.000 0.911 17 D HN 0.456 nan 8.370 nan 0.000 0.528 18 I N 1.054 121.620 120.570 -0.007 0.000 2.377 18 I HA 0.229 4.341 4.170 -0.095 0.000 0.293 18 I C 0.360 176.484 176.117 0.012 0.000 0.987 18 I CA -0.413 60.891 61.300 0.007 0.000 1.185 18 I CB 1.890 39.899 38.000 0.015 0.000 1.341 18 I HN -0.203 nan 8.210 nan 0.000 0.455 19 T N 1.849 116.414 114.554 0.018 0.000 2.865 19 T HA 0.437 4.730 4.350 -0.095 0.000 0.294 19 T C -2.517 172.198 174.700 0.025 0.000 1.119 19 T CA -1.856 60.257 62.100 0.022 0.000 1.007 19 T CB 2.198 71.077 68.868 0.018 0.000 1.225 19 T HN 0.146 nan 8.240 nan 0.000 0.515 20 P HA 0.069 nan 4.420 nan 0.000 0.218 20 P C 1.544 178.857 177.300 0.021 0.000 1.149 20 P CA 1.291 64.405 63.100 0.023 0.000 0.817 20 P CB -0.202 31.511 31.700 0.022 0.000 0.785 21 A N 0.645 123.478 122.820 0.021 0.000 1.930 21 A HA -0.173 4.090 4.320 -0.095 0.000 0.217 21 A C 1.799 179.394 177.584 0.017 0.000 1.175 21 A CA 2.023 54.072 52.037 0.020 0.000 0.627 21 A CB -1.162 17.850 19.000 0.020 0.000 0.815 21 A HN 0.331 nan 8.150 nan 0.000 0.443 22 N N -1.366 117.344 118.700 0.017 0.000 2.184 22 N HA 0.109 4.792 4.740 -0.095 0.000 0.206 22 N C 0.036 175.557 175.510 0.017 0.000 1.151 22 N CA 0.200 53.259 53.050 0.015 0.000 0.878 22 N CB -0.416 38.078 38.487 0.013 0.000 1.014 22 N HN 0.116 nan 8.380 nan 0.000 0.512 23 V N 2.259 122.185 119.914 0.020 0.000 2.617 23 V HA -0.005 4.058 4.120 -0.095 0.000 0.304 23 V C -0.176 175.931 176.094 0.022 0.000 1.040 23 V CA -0.007 62.307 62.300 0.023 0.000 1.149 23 V CB -0.307 31.533 31.823 0.028 0.000 0.914 23 V HN 0.592 nan 8.190 nan 0.000 0.487 24 D N 2.947 123.361 120.400 0.023 0.000 2.294 24 D HA 0.277 4.860 4.640 -0.095 0.000 0.250 24 D C 1.164 177.477 176.300 0.022 0.000 1.058 24 D CA 0.045 54.057 54.000 0.020 0.000 0.950 24 D CB 1.436 42.248 40.800 0.019 0.000 1.158 24 D HN 0.599 nan 8.370 nan 0.000 0.453 25 T N -0.689 113.875 114.554 0.018 0.000 2.915 25 T HA -0.153 4.140 4.350 -0.095 0.000 0.269 25 T C 1.709 176.422 174.700 0.021 0.000 1.071 25 T CA 1.151 63.262 62.100 0.018 0.000 1.132 25 T CB -0.590 68.285 68.868 0.012 0.000 0.878 25 T HN 0.261 nan 8.240 nan 0.000 0.479 26 V N 1.852 121.779 119.914 0.021 0.000 2.261 26 V HA -0.162 3.901 4.120 -0.095 0.000 0.246 26 V C 3.085 179.201 176.094 0.038 0.000 1.047 26 V CA 2.433 64.748 62.300 0.025 0.000 1.015 26 V CB -1.305 30.531 31.823 0.022 0.000 0.642 26 V HN 0.575 nan 8.190 nan 0.000 0.446 27 T N -0.325 114.254 114.554 0.041 0.000 2.684 27 T HA -0.269 4.024 4.350 -0.095 0.000 0.267 27 T C 2.034 176.771 174.700 0.061 0.000 1.036 27 T CA 1.979 64.113 62.100 0.056 0.000 1.148 27 T CB -0.315 68.585 68.868 0.052 0.000 0.863 27 T HN 0.385 nan 8.240 nan 0.000 0.436 28 R N 0.827 121.355 120.500 0.048 0.000 2.083 28 R HA -0.135 4.147 4.340 -0.095 0.000 0.237 28 R C 2.507 178.838 176.300 0.052 0.000 1.137 28 R CA 1.563 57.690 56.100 0.045 0.000 0.951 28 R CB -0.203 30.116 30.300 0.031 0.000 0.851 28 R HN 0.306 nan 8.270 nan 0.000 0.434 29 E N 0.368 120.597 120.200 0.048 0.000 2.077 29 E HA -0.176 4.117 4.350 -0.095 0.000 0.193 29 E C 1.706 178.364 176.600 0.097 0.000 0.989 29 E CA 1.451 57.882 56.400 0.051 0.000 0.800 29 E CB -0.106 29.607 29.700 0.023 0.000 0.746 29 E HN 0.461 nan 8.360 nan 0.000 0.452 30 A N 1.153 124.035 122.820 0.104 0.000 1.877 30 A HA -0.146 4.117 4.320 -0.095 0.000 0.216 30 A C 2.396 180.078 177.584 0.163 0.000 1.186 30 A CA 1.400 53.530 52.037 0.155 0.000 0.620 30 A CB -0.691 18.388 19.000 0.131 0.000 0.822 30 A HN 0.288 nan 8.150 nan 0.000 0.443 31 I N -0.333 120.310 120.570 0.122 0.000 2.127 31 I HA -0.263 3.850 4.170 -0.095 0.000 0.241 31 I C 2.615 178.776 176.117 0.073 0.000 1.075 31 I CA 1.942 63.300 61.300 0.098 0.000 1.334 31 I CB -0.656 37.393 38.000 0.082 0.000 1.040 31 I HN 0.265 nan 8.210 nan 0.000 0.405 32 T N -1.268 113.330 114.554 0.074 0.000 2.788 32 T HA -0.254 4.038 4.350 -0.095 0.000 0.268 32 T C 1.871 176.631 174.700 0.100 0.000 1.044 32 T CA 1.682 63.816 62.100 0.058 0.000 1.139 32 T CB -0.435 68.463 68.868 0.050 0.000 0.867 32 T HN 0.396 nan 8.240 nan 0.000 0.454 33 H N 1.044 120.130 119.070 0.027 0.000 2.353 33 H HA 0.014 4.510 4.556 -0.100 0.000 0.300 33 H C 2.019 177.369 175.328 0.038 0.000 1.090 33 H CA 1.105 57.173 56.048 0.034 0.000 1.327 33 H CB -0.653 29.136 29.762 0.045 0.000 1.383 33 H HN 0.135 nan 8.280 nan 0.000 0.508 34 V N 0.726 120.608 119.914 -0.053 0.000 2.295 34 V HA -0.229 3.834 4.120 -0.095 0.000 0.246 34 V C 2.462 178.482 176.094 -0.123 0.000 1.049 34 V CA 1.569 63.793 62.300 -0.127 0.000 1.024 34 V CB -0.486 31.304 31.823 -0.055 0.000 0.648 34 V HN 0.417 nan 8.190 nan 0.000 0.447 35 I N 0.415 120.945 120.570 -0.067 0.000 2.208 35 I HA -0.204 3.909 4.170 -0.095 0.000 0.245 35 I C 2.269 178.356 176.117 -0.051 0.000 1.097 35 I CA 1.584 62.845 61.300 -0.065 0.000 1.363 35 I CB -1.447 36.516 38.000 -0.062 0.000 1.051 35 I HN 0.354 nan 8.210 nan 0.000 0.413 36 D N 0.907 121.291 120.400 -0.027 0.000 2.144 36 D HA -0.137 4.445 4.640 -0.095 0.000 0.199 36 D C 2.469 178.758 176.300 -0.019 0.000 0.984 36 D CA 0.993 54.994 54.000 0.002 0.000 0.834 36 D CB -0.232 40.607 40.800 0.064 0.000 0.955 36 D HN 0.309 nan 8.370 nan 0.000 0.465 37 L N 0.167 121.335 121.223 -0.092 0.000 2.093 37 L HA -0.085 4.198 4.340 -0.095 0.000 0.208 37 L C 2.495 179.329 176.870 -0.061 0.000 1.085 37 L CA 0.469 55.248 54.840 -0.100 0.000 0.755 37 L CB -0.214 41.725 42.059 -0.199 0.000 0.904 37 L HN 0.025 nan 8.230 nan 0.000 0.435 38 L N -0.488 120.697 121.223 -0.064 0.000 2.141 38 L HA -0.220 4.063 4.340 -0.095 0.000 0.209 38 L C 2.067 178.963 176.870 0.043 0.000 1.094 38 L CA 1.183 56.011 54.840 -0.021 0.000 0.763 38 L CB -0.398 41.632 42.059 -0.049 0.000 0.908 38 L HN 0.258 nan 8.230 nan 0.000 0.437 39 D N -0.577 119.840 120.400 0.028 0.000 2.219 39 D HA -0.166 4.417 4.640 -0.095 0.000 0.205 39 D C 1.944 178.350 176.300 0.176 0.000 0.970 39 D CA 1.514 55.550 54.000 0.061 0.000 0.851 39 D CB 0.272 41.085 40.800 0.022 0.000 0.943 39 D HN 0.291 nan 8.370 nan 0.000 0.488 40 T N -4.357 110.284 114.554 0.145 0.000 3.086 40 T HA 0.323 4.616 4.350 -0.095 0.000 0.250 40 T C 1.668 176.390 174.700 0.037 0.000 1.074 40 T CA 0.435 62.655 62.100 0.199 0.000 0.988 40 T CB 0.464 69.391 68.868 0.097 0.000 0.988 40 T HN 0.171 nan 8.240 nan 0.000 0.530 41 G N 0.881 109.590 108.800 -0.151 0.000 2.159 41 G HA2 -0.215 3.688 3.960 -0.095 0.000 0.256 41 G HA3 -0.215 3.688 3.960 -0.095 0.000 0.256 41 G C 1.106 175.858 174.900 -0.246 0.000 0.977 41 G CA 0.151 44.907 45.100 -0.573 0.000 0.652 41 G HN 1.035 nan 8.290 nan 0.000 0.531 42 A N -0.923 121.823 122.820 -0.123 0.000 1.969 42 A HA 0.551 4.814 4.320 -0.095 0.000 0.218 42 A C 1.282 178.829 177.584 -0.061 0.000 1.169 42 A CA 1.460 53.453 52.037 -0.072 0.000 0.635 42 A CB 0.035 19.011 19.000 -0.040 0.000 0.810 42 A HN 0.799 nan 8.150 nan 0.000 0.445 43 L N -1.107 120.076 121.223 -0.066 0.000 2.301 43 L HA 0.605 4.888 4.340 -0.095 0.000 0.264 43 L C -0.141 176.710 176.870 -0.033 0.000 1.016 43 L CA -1.134 53.658 54.840 -0.079 0.000 0.821 43 L CB 1.980 43.952 42.059 -0.144 0.000 1.346 43 L HN 0.492 nan 8.230 nan 0.000 0.429 44 R N 0.023 120.504 120.500 -0.032 0.000 2.668 44 R HA 0.454 4.737 4.340 -0.095 0.000 0.272 44 R C -0.531 175.791 176.300 0.037 0.000 1.019 44 R CA -0.859 55.253 56.100 0.019 0.000 0.894 44 R CB 1.498 31.729 30.300 -0.115 0.000 1.228 44 R HN 0.225 nan 8.270 nan 0.000 0.460 45 V N 0.524 120.452 119.914 0.023 0.000 2.427 45 V HA 0.001 4.064 4.120 -0.095 0.000 0.248 45 V C 0.941 177.040 176.094 0.009 0.000 1.051 45 V CA 2.153 64.448 62.300 -0.007 0.000 1.048 45 V CB -0.407 31.398 31.823 -0.031 0.000 0.666 45 V HN 0.840 nan 8.190 nan 0.000 0.456 46 A N 0.001 122.838 122.820 0.028 0.000 2.469 46 A HA 0.791 5.054 4.320 -0.095 0.000 0.299 46 A C -0.607 177.094 177.584 0.195 0.000 1.098 46 A CA -0.535 51.535 52.037 0.055 0.000 0.737 46 A CB 1.687 20.744 19.000 0.094 0.000 1.312 46 A HN 0.423 nan 8.150 nan 0.000 0.414 47 E N 0.496 120.782 120.200 0.143 0.000 2.407 47 E HA 0.463 4.756 4.350 -0.095 0.000 0.279 47 E C -1.487 174.838 176.600 -0.459 0.000 1.012 47 E CA -0.930 55.393 56.400 -0.129 0.000 0.800 47 E CB 1.457 31.087 29.700 -0.117 0.000 1.276 47 E HN 0.424 nan 8.360 nan 0.000 0.452 48 K N 2.339 122.191 120.400 -0.914 0.000 2.264 48 K HA 0.336 4.599 4.320 -0.095 0.000 0.277 48 K C -0.964 175.356 176.600 -0.467 0.000 1.067 48 K CA -0.575 55.113 56.287 -0.997 0.000 0.900 48 K CB 0.551 32.247 32.500 -1.341 0.000 1.124 48 K HN 0.362 nan 8.250 nan 0.000 0.469 49 I N 3.753 124.139 120.570 -0.308 0.000 2.436 49 I HA 0.142 4.254 4.170 -0.095 0.000 0.289 49 I C -0.351 175.684 176.117 -0.135 0.000 1.010 49 I CA -0.567 60.629 61.300 -0.173 0.000 1.098 49 I CB 1.653 39.594 38.000 -0.099 0.000 1.266 49 I HN 0.761 nan 8.210 nan 0.000 0.434 50 D N 5.089 125.424 120.400 -0.108 0.000 2.701 50 D HA -0.193 4.389 4.640 -0.095 0.000 0.235 50 D C 1.283 177.526 176.300 -0.096 0.000 1.155 50 D CA 1.447 55.398 54.000 -0.081 0.000 0.649 50 D CB -0.985 39.783 40.800 -0.053 0.000 1.050 50 D HN 1.143 nan 8.370 nan 0.000 0.425 51 G N -1.011 107.704 108.800 -0.140 0.000 2.175 51 G HA2 -0.347 3.556 3.960 -0.095 0.000 0.265 51 G HA3 -0.347 3.556 3.960 -0.095 0.000 0.265 51 G C 0.186 174.995 174.900 -0.152 0.000 0.979 51 G CA 0.747 45.760 45.100 -0.146 0.000 0.663 51 G HN 0.455 nan 8.290 nan 0.000 0.533 52 Q N -1.568 118.134 119.800 -0.163 0.000 2.413 52 Q HA 0.558 4.841 4.340 -0.095 0.000 0.276 52 Q C -0.672 175.228 176.000 -0.167 0.000 1.099 52 Q CA -0.880 54.861 55.803 -0.102 0.000 0.814 52 Q CB 1.197 29.925 28.738 -0.016 0.000 1.379 52 Q HN 0.324 nan 8.270 nan 0.000 0.436 53 W N 0.869 122.137 121.300 -0.054 0.000 2.287 53 W HA 0.438 5.039 4.660 -0.099 0.000 0.313 53 W C -0.171 176.288 176.519 -0.100 0.000 1.267 53 W CA -0.238 57.059 57.345 -0.080 0.000 1.201 53 W CB 0.955 30.372 29.460 -0.072 0.000 1.196 53 W HN 0.139 nan 8.180 nan 0.000 0.536 54 V N 3.614 123.575 119.914 0.078 0.000 2.495 54 V HA 0.487 4.550 4.120 -0.095 0.000 0.298 54 V C -0.068 175.907 176.094 -0.198 0.000 1.031 54 V CA -0.810 61.447 62.300 -0.072 0.000 0.871 54 V CB 1.790 33.527 31.823 -0.143 0.000 0.988 54 V HN 0.450 nan 8.190 nan 0.000 0.432 55 T N 3.786 118.223 114.554 -0.195 0.000 2.797 55 T HA 0.453 4.746 4.350 -0.095 0.000 0.279 55 T C -0.540 174.018 174.700 -0.237 0.000 0.991 55 T CA -0.403 61.574 62.100 -0.204 0.000 0.979 55 T CB 0.498 69.321 68.868 -0.076 0.000 0.943 55 T HN 0.607 nan 8.240 nan 0.000 0.444 56 H N 3.160 122.218 119.070 -0.020 0.000 2.746 56 H HA 0.216 4.716 4.556 -0.094 0.000 0.269 56 H C 1.075 176.338 175.328 -0.107 0.000 1.248 56 H CA -0.281 55.745 56.048 -0.036 0.000 1.258 56 H CB 0.894 30.550 29.762 -0.176 0.000 1.441 56 H HN 0.752 nan 8.280 nan 0.000 0.508 57 Q N 3.566 123.424 119.800 0.096 0.000 2.152 57 Q HA -0.143 4.140 4.340 -0.095 0.000 0.206 57 Q C 1.815 177.813 176.000 -0.003 0.000 0.985 57 Q CA 1.730 57.545 55.803 0.020 0.000 0.863 57 Q CB 0.032 28.792 28.738 0.037 0.000 0.904 57 Q HN 0.798 nan 8.270 nan 0.000 0.422 58 W N 0.232 121.505 121.300 -0.046 0.000 2.392 58 W HA -0.149 4.520 4.660 0.015 0.000 0.279 58 W C 1.046 177.522 176.519 -0.071 0.000 1.225 58 W CA 0.424 57.719 57.345 -0.084 0.000 1.233 58 W CB -0.773 28.660 29.460 -0.045 0.000 1.122 58 W HN 0.147 nan 8.180 nan 0.000 0.561 59 L N 1.409 122.194 121.223 -0.730 0.000 2.093 59 L HA -0.163 4.120 4.340 -0.095 0.000 0.208 59 L C 2.800 179.494 176.870 -0.293 0.000 1.085 59 L CA 1.638 56.067 54.840 -0.686 0.000 0.755 59 L CB -0.753 40.884 42.059 -0.703 0.000 0.904 59 L HN -0.115 nan 8.230 nan 0.000 0.435 60 K N 0.428 120.703 120.400 -0.209 0.000 2.057 60 K HA -0.188 4.074 4.320 -0.095 0.000 0.207 60 K C 2.102 178.612 176.600 -0.150 0.000 1.049 60 K CA 1.328 57.535 56.287 -0.134 0.000 0.931 60 K CB -0.110 32.320 32.500 -0.116 0.000 0.714 60 K HN 0.293 nan 8.250 nan 0.000 0.440 61 K N 0.554 120.794 120.400 -0.267 0.000 2.097 61 K HA -0.100 4.163 4.320 -0.095 0.000 0.206 61 K C 2.236 178.804 176.600 -0.053 0.000 1.049 61 K CA 1.214 57.244 56.287 -0.428 0.000 0.933 61 K CB -0.129 31.936 32.500 -0.725 0.000 0.717 61 K HN 0.130 nan 8.250 nan 0.000 0.442 62 A N 1.024 123.828 122.820 -0.027 0.000 1.898 62 A HA -0.098 4.165 4.320 -0.095 0.000 0.216 62 A C 2.381 179.994 177.584 0.049 0.000 1.181 62 A CA 1.215 53.277 52.037 0.040 0.000 0.620 62 A CB -0.566 18.424 19.000 -0.016 0.000 0.819 62 A HN 0.055 nan 8.150 nan 0.000 0.442 63 V N 0.083 120.010 119.914 0.021 0.000 2.295 63 V HA -0.254 3.809 4.120 -0.095 0.000 0.246 63 V C 2.580 178.819 176.094 0.241 0.000 1.049 63 V CA 1.950 64.296 62.300 0.077 0.000 1.024 63 V CB -0.779 31.084 31.823 0.066 0.000 0.648 63 V HN 0.569 nan 8.190 nan 0.000 0.447 64 L N -0.766 120.598 121.223 0.235 0.000 2.013 64 L HA -0.240 4.043 4.340 -0.095 0.000 0.212 64 L C 2.418 179.496 176.870 0.348 0.000 1.073 64 L CA 1.711 56.740 54.840 0.315 0.000 0.753 64 L CB -0.516 41.717 42.059 0.288 0.000 0.890 64 L HN 0.300 nan 8.230 nan 0.000 0.432 65 L N -0.596 120.803 121.223 0.293 0.000 2.083 65 L HA -0.204 4.078 4.340 -0.095 0.000 0.209 65 L C 2.845 179.819 176.870 0.174 0.000 1.083 65 L CA 1.427 56.414 54.840 0.245 0.000 0.752 65 L CB -0.615 41.587 42.059 0.238 0.000 0.899 65 L HN 0.415 nan 8.230 nan 0.000 0.433 66 S N -0.306 115.466 115.700 0.121 0.000 2.419 66 S HA -0.186 4.226 4.470 -0.095 0.000 0.235 66 S C 1.813 176.375 174.600 -0.063 0.000 1.019 66 S CA 1.042 59.236 58.200 -0.010 0.000 0.982 66 S CB -0.723 62.408 63.200 -0.115 0.000 0.789 66 S HN 0.326 nan 8.310 nan 0.000 0.490 67 F N 1.882 121.850 119.950 0.030 0.000 2.098 67 F HA 0.205 4.673 4.527 -0.098 0.000 0.294 67 F C 2.909 178.720 175.800 0.018 0.000 1.107 67 F CA 1.175 59.186 58.000 0.018 0.000 1.234 67 F CB -0.445 38.568 39.000 0.022 0.000 1.002 67 F HN 0.123 nan 8.300 nan 0.000 0.472 68 R N 1.329 121.973 120.500 0.239 0.000 2.105 68 R HA -0.182 4.101 4.340 -0.095 0.000 0.239 68 R C 2.006 178.358 176.300 0.087 0.000 1.135 68 R CA 2.147 58.328 56.100 0.135 0.000 0.967 68 R CB -0.601 29.764 30.300 0.108 0.000 0.861 68 R HN 0.537 nan 8.270 nan 0.000 0.442 69 I N -1.895 118.720 120.570 0.076 0.000 3.578 69 I HA 0.174 4.287 4.170 -0.095 0.000 0.295 69 I C -0.405 175.727 176.117 0.026 0.000 1.280 69 I CA -0.057 61.271 61.300 0.047 0.000 1.347 69 I CB 0.049 38.077 38.000 0.047 0.000 1.051 69 I HN -0.079 nan 8.210 nan 0.000 0.460 70 N N 2.332 121.043 118.700 0.018 0.000 2.362 70 N HA 0.256 4.939 4.740 -0.095 0.000 0.298 70 N C -0.945 174.559 175.510 -0.010 0.000 1.048 70 N CA -0.408 52.636 53.050 -0.010 0.000 0.858 70 N CB 1.488 39.946 38.487 -0.049 0.000 1.218 70 N HN 0.115 nan 8.380 nan 0.000 0.488 71 D N 0.766 121.155 120.400 -0.019 0.000 2.362 71 D HA 0.091 4.674 4.640 -0.095 0.000 0.242 71 D C 0.299 176.531 176.300 -0.113 0.000 1.132 71 D CA 0.196 54.173 54.000 -0.037 0.000 0.907 71 D CB 0.888 41.681 40.800 -0.011 0.000 1.195 71 D HN 0.298 nan 8.370 nan 0.000 0.429 72 N N 1.601 120.168 118.700 -0.220 0.000 2.453 72 N HA 0.011 4.694 4.740 -0.095 0.000 0.253 72 N C -0.017 175.223 175.510 -0.451 0.000 1.252 72 N CA 0.324 53.077 53.050 -0.495 0.000 0.917 72 N CB 1.010 38.854 38.487 -1.070 0.000 1.117 72 N HN 0.439 nan 8.380 nan 0.000 0.442 73 Q N 0.462 120.038 119.800 -0.374 0.000 2.372 73 Q HA 0.330 4.613 4.340 -0.095 0.000 0.273 73 Q C -1.250 174.802 176.000 0.085 0.000 1.078 73 Q CA -0.782 54.980 55.803 -0.068 0.000 0.806 73 Q CB 1.937 30.662 28.738 -0.022 0.000 1.332 73 Q HN 0.279 nan 8.270 nan 0.000 0.435 74 V N 4.239 124.328 119.914 0.291 0.000 2.599 74 V HA 0.068 4.131 4.120 -0.095 0.000 0.300 74 V C -0.005 176.198 176.094 0.181 0.000 1.034 74 V CA 0.800 63.275 62.300 0.291 0.000 1.115 74 V CB 0.467 32.407 31.823 0.195 0.000 0.934 74 V HN 0.776 nan 8.190 nan 0.000 0.485 75 M N 4.836 124.561 119.600 0.207 0.000 2.125 75 M HA 0.394 4.817 4.480 -0.095 0.000 0.321 75 M C -0.304 176.114 176.300 0.197 0.000 0.983 75 M CA -0.471 54.955 55.300 0.210 0.000 0.934 75 M CB 1.524 34.279 32.600 0.258 0.000 1.542 75 M HN 0.470 nan 8.290 nan 0.000 0.424 76 E N 2.099 122.377 120.200 0.129 0.000 2.366 76 E HA 0.188 4.481 4.350 -0.095 0.000 0.266 76 E C 0.617 177.289 176.600 0.119 0.000 1.015 76 E CA 0.182 56.627 56.400 0.075 0.000 0.906 76 E CB 1.035 30.770 29.700 0.059 0.000 0.979 76 E HN 0.940 nan 8.360 nan 0.000 0.443 77 G N 1.519 110.333 108.800 0.023 0.000 4.432 77 G HA2 0.415 4.318 3.960 -0.095 0.000 0.294 77 G HA3 0.415 4.318 3.960 -0.095 0.000 0.294 77 G C 0.766 175.693 174.900 0.046 0.000 1.141 77 G CA 0.455 45.624 45.100 0.115 0.000 0.895 77 G HN 0.656 nan 8.290 nan 0.000 0.548 78 A N 1.288 124.128 122.820 0.033 0.000 4.599 78 A HA -0.326 3.937 4.320 -0.095 0.000 0.336 78 A C 2.097 179.677 177.584 -0.006 0.000 1.823 78 A CA 1.962 54.015 52.037 0.025 0.000 0.766 78 A CB -1.351 17.679 19.000 0.050 0.000 1.419 78 A HN 0.936 nan 8.150 nan 0.000 0.464 79 E N 0.757 120.955 120.200 -0.004 0.000 2.347 79 E HA 0.103 4.395 4.350 -0.095 0.000 0.196 79 E C 0.920 177.482 176.600 -0.063 0.000 1.008 79 E CA 2.048 58.437 56.400 -0.019 0.000 0.852 79 E CB -0.180 29.523 29.700 0.004 0.000 0.783 79 E HN 1.034 nan 8.360 nan 0.000 0.505 80 T N -0.748 113.728 114.554 -0.130 0.000 2.778 80 T HA 0.600 4.892 4.350 -0.095 0.000 0.293 80 T C -1.345 173.113 174.700 -0.403 0.000 1.144 80 T CA -0.819 61.135 62.100 -0.243 0.000 1.010 80 T CB 1.569 70.282 68.868 -0.259 0.000 1.325 80 T HN 0.010 nan 8.240 nan 0.000 0.515 81 R N 0.576 120.788 120.500 -0.481 0.000 2.744 81 R HA 0.583 4.866 4.340 -0.095 0.000 0.279 81 R C -1.411 174.550 176.300 -0.566 0.000 0.977 81 R CA -0.724 55.096 56.100 -0.466 0.000 0.906 81 R CB 1.680 31.878 30.300 -0.170 0.000 1.197 81 R HN 0.549 nan 8.270 nan 0.000 0.463 82 Y N 0.012 120.364 120.300 0.086 0.000 2.631 82 Y HA 0.478 4.971 4.550 -0.095 0.000 0.328 82 Y C -0.620 175.401 175.900 0.202 0.000 1.118 82 Y CA -1.005 57.163 58.100 0.113 0.000 1.206 82 Y CB 1.101 39.611 38.460 0.085 0.000 1.337 82 Y HN 0.472 nan 8.280 nan 0.000 0.515 83 Y N 1.349 121.768 120.300 0.197 0.000 2.294 83 Y HA 0.453 4.947 4.550 -0.094 0.000 0.329 83 Y C -1.761 174.202 175.900 0.105 0.000 1.135 83 Y CA -1.127 57.042 58.100 0.115 0.000 1.213 83 Y CB 0.894 39.399 38.460 0.075 0.000 1.141 83 Y HN 0.776 nan 8.280 nan 0.000 0.446 84 D N 2.182 122.489 120.400 -0.156 0.000 2.665 84 D HA 0.377 4.960 4.640 -0.095 0.000 0.287 84 D C -0.503 175.700 176.300 -0.163 0.000 1.266 84 D CA -0.473 53.450 54.000 -0.128 0.000 0.830 84 D CB 1.512 42.314 40.800 0.005 0.000 1.356 84 D HN 0.469 nan 8.370 nan 0.000 0.437 85 K N -0.292 120.046 120.400 -0.104 0.000 2.374 85 K HA 0.367 4.630 4.320 -0.095 0.000 0.202 85 K C -0.371 176.140 176.600 -0.148 0.000 1.040 85 K CA -0.222 55.995 56.287 -0.116 0.000 1.085 85 K CB 0.866 33.322 32.500 -0.073 0.000 0.873 85 K HN 0.037 nan 8.250 nan 0.000 0.539 86 V N 3.580 123.406 119.914 -0.147 0.000 2.347 86 V HA 0.298 4.361 4.120 -0.095 0.000 0.280 86 V C -2.407 173.615 176.094 -0.119 0.000 1.021 86 V CA -2.155 60.027 62.300 -0.196 0.000 0.847 86 V CB 1.085 32.773 31.823 -0.226 0.000 0.990 86 V HN 0.070 nan 8.190 nan 0.000 0.444 87 P HA 0.227 nan 4.420 nan 0.000 0.269 87 P C -0.433 176.806 177.300 -0.102 0.000 1.215 87 P CA -0.290 62.761 63.100 -0.083 0.000 0.780 87 P CB 0.346 32.002 31.700 -0.074 0.000 0.898 88 M N 2.099 121.650 119.600 -0.082 0.000 2.180 88 M HA 0.161 4.584 4.480 -0.095 0.000 0.358 88 M C 1.536 177.726 176.300 -0.183 0.000 1.233 88 M CA -0.221 55.006 55.300 -0.122 0.000 1.114 88 M CB 0.551 33.118 32.600 -0.056 0.000 1.594 88 M HN 0.451 nan 8.290 nan 0.000 0.467 89 K N 2.334 122.511 120.400 -0.372 0.000 2.074 89 K HA -0.151 4.112 4.320 -0.095 0.000 0.209 89 K C 0.645 176.956 176.600 -0.482 0.000 1.048 89 K CA 1.911 57.876 56.287 -0.536 0.000 0.926 89 K CB 0.127 32.035 32.500 -0.985 0.000 0.713 89 K HN 0.478 nan 8.250 nan 0.000 0.444 90 F N -0.076 119.740 119.950 -0.222 0.000 2.727 90 F HA 0.292 4.763 4.527 -0.094 0.000 0.302 90 F C 1.869 177.643 175.800 -0.043 0.000 1.097 90 F CA -0.031 57.760 58.000 -0.348 0.000 1.330 90 F CB -0.278 38.580 39.000 -0.236 0.000 1.084 90 F HN 0.030 nan 8.300 nan 0.000 0.578 91 A N 0.375 123.274 122.820 0.132 0.000 1.986 91 A HA -0.089 4.174 4.320 -0.095 0.000 0.220 91 A C 2.345 180.025 177.584 0.160 0.000 1.171 91 A CA 1.918 54.036 52.037 0.135 0.000 0.640 91 A CB -1.133 17.915 19.000 0.080 0.000 0.811 91 A HN 0.385 nan 8.150 nan 0.000 0.451 92 G N -2.783 106.134 108.800 0.195 0.000 3.690 92 G HA2 0.416 4.319 3.960 -0.095 0.000 0.283 92 G HA3 0.416 4.319 3.960 -0.095 0.000 0.283 92 G C -0.212 174.812 174.900 0.207 0.000 1.057 92 G CA -0.378 44.822 45.100 0.168 0.000 0.821 92 G HN 0.232 nan 8.290 nan 0.000 0.526 93 Y N 2.286 122.577 120.300 -0.016 0.000 2.336 93 Y HA 0.341 4.833 4.550 -0.096 0.000 0.331 93 Y C 0.659 176.508 175.900 -0.086 0.000 1.211 93 Y CA -1.420 56.575 58.100 -0.175 0.000 1.346 93 Y CB 1.108 39.203 38.460 -0.609 0.000 1.271 93 Y HN 0.325 nan 8.280 nan 0.000 0.538 94 D N 0.018 120.406 120.400 -0.021 0.000 2.497 94 D HA 0.153 4.736 4.640 -0.095 0.000 0.243 94 D C 0.624 176.984 176.300 0.099 0.000 1.039 94 D CA -0.663 53.371 54.000 0.057 0.000 1.052 94 D CB 0.715 41.517 40.800 0.003 0.000 1.344 94 D HN 0.608 nan 8.370 nan 0.000 0.553 95 E N -0.139 120.139 120.200 0.130 0.000 2.085 95 E HA -0.226 4.067 4.350 -0.095 0.000 0.194 95 E C 1.908 178.551 176.600 0.073 0.000 0.994 95 E CA 1.484 57.970 56.400 0.144 0.000 0.801 95 E CB -0.251 29.491 29.700 0.071 0.000 0.743 95 E HN 0.534 nan 8.360 nan 0.000 0.453 96 A N 1.252 124.075 122.820 0.005 0.000 1.940 96 A HA -0.228 4.035 4.320 -0.095 0.000 0.219 96 A C 2.180 179.714 177.584 -0.082 0.000 1.176 96 A CA 1.736 53.752 52.037 -0.035 0.000 0.631 96 A CB -0.551 18.421 19.000 -0.047 0.000 0.814 96 A HN 0.234 nan 8.150 nan 0.000 0.446 97 R N -1.848 118.553 120.500 -0.165 0.000 2.062 97 R HA -0.067 4.216 4.340 -0.095 0.000 0.229 97 R C 1.803 177.961 176.300 -0.235 0.000 1.128 97 R CA 1.481 57.391 56.100 -0.316 0.000 0.960 97 R CB -0.395 29.491 30.300 -0.690 0.000 0.855 97 R HN 0.407 nan 8.270 nan 0.000 0.432 98 F N 1.545 121.436 119.950 -0.100 0.000 2.126 98 F HA -0.218 4.252 4.527 -0.095 0.000 0.299 98 F C 2.502 178.136 175.800 -0.276 0.000 1.096 98 F CA 1.582 59.459 58.000 -0.205 0.000 1.255 98 F CB -0.579 38.323 39.000 -0.163 0.000 0.997 98 F HN 0.147 nan 8.300 nan 0.000 0.479 99 Q N -0.466 119.345 119.800 0.017 0.000 2.061 99 Q HA -0.214 4.069 4.340 -0.095 0.000 0.204 99 Q C 2.444 178.403 176.000 -0.068 0.000 0.984 99 Q CA 1.534 57.313 55.803 -0.039 0.000 0.846 99 Q CB -0.273 28.451 28.738 -0.023 0.000 0.902 99 Q HN 0.340 nan 8.270 nan 0.000 0.421 100 R N 0.558 121.015 120.500 -0.071 0.000 2.083 100 R HA -0.164 4.119 4.340 -0.095 0.000 0.237 100 R C 1.863 178.126 176.300 -0.061 0.000 1.137 100 R CA 1.584 57.647 56.100 -0.062 0.000 0.951 100 R CB -0.006 30.253 30.300 -0.068 0.000 0.851 100 R HN 0.361 nan 8.270 nan 0.000 0.434 101 E N -1.252 118.876 120.200 -0.120 0.000 2.371 101 E HA 0.033 4.325 4.350 -0.095 0.000 0.194 101 E C 0.881 177.369 176.600 -0.187 0.000 1.012 101 E CA 0.435 56.777 56.400 -0.097 0.000 0.860 101 E CB 0.361 30.039 29.700 -0.035 0.000 0.811 101 E HN 0.543 nan 8.360 nan 0.000 0.502 102 G N 1.932 110.563 108.800 -0.281 0.000 2.203 102 G HA2 -0.299 3.604 3.960 -0.095 0.000 0.263 102 G HA3 -0.299 3.604 3.960 -0.095 0.000 0.263 102 G C 0.049 174.881 174.900 -0.113 0.000 1.012 102 G CA 0.879 45.878 45.100 -0.169 0.000 0.749 102 G HN 0.317 nan 8.290 nan 0.000 0.512 103 F N -1.343 118.613 119.950 0.009 0.000 2.518 103 F HA 0.941 5.411 4.527 -0.095 0.000 0.338 103 F C 0.415 176.163 175.800 -0.086 0.000 1.065 103 F CA -2.353 55.623 58.000 -0.040 0.000 1.012 103 F CB 0.904 39.873 39.000 -0.052 0.000 1.297 103 F HN 0.045 nan 8.300 nan 0.000 0.489 104 R N 0.094 120.697 120.500 0.172 0.000 2.711 104 R HA 0.770 5.053 4.340 -0.095 0.000 0.284 104 R C -1.771 174.536 176.300 0.011 0.000 0.968 104 R CA -1.191 54.899 56.100 -0.017 0.000 0.924 104 R CB 2.408 32.665 30.300 -0.071 0.000 1.162 104 R HN 0.589 nan 8.270 nan 0.000 0.465 105 V N 2.854 122.674 119.914 -0.156 0.000 2.340 105 V HA 0.205 4.268 4.120 -0.095 0.000 0.277 105 V C -0.355 175.638 176.094 -0.169 0.000 1.017 105 V CA -0.878 61.326 62.300 -0.161 0.000 0.820 105 V CB 1.524 33.167 31.823 -0.299 0.000 1.028 105 V HN 0.479 nan 8.190 nan 0.000 0.436 106 V N 7.667 127.513 119.914 -0.114 0.000 2.427 106 V HA 0.241 4.304 4.120 -0.095 0.000 0.268 106 V C -1.903 174.139 176.094 -0.086 0.000 1.046 106 V CA -1.582 60.652 62.300 -0.109 0.000 0.970 106 V CB 1.175 32.933 31.823 -0.109 0.000 1.001 106 V HN 0.658 nan 8.190 nan 0.000 0.476 107 P HA 0.134 nan 4.420 nan 0.000 0.266 107 P C -2.270 175.009 177.300 -0.034 0.000 1.195 107 P CA -1.109 61.974 63.100 -0.029 0.000 0.768 107 P CB 0.008 31.699 31.700 -0.015 0.000 0.838 108 P HA 0.215 nan 4.420 nan 0.000 0.240 108 P C -0.293 177.058 177.300 0.085 0.000 1.854 108 P CA -0.381 62.760 63.100 0.070 0.000 1.081 108 P CB -0.071 31.713 31.700 0.140 0.000 1.646 109 A N 1.015 123.855 122.820 0.034 0.000 2.540 109 A HA 0.410 4.672 4.320 -0.095 0.000 0.239 109 A C 0.414 178.071 177.584 0.121 0.000 1.061 109 A CA 0.886 52.959 52.037 0.060 0.000 0.758 109 A CB -0.275 18.730 19.000 0.008 0.000 0.991 109 A HN 0.343 nan 8.150 nan 0.000 0.502 110 T N 0.150 114.790 114.554 0.144 0.000 2.864 110 T HA 0.647 4.940 4.350 -0.095 0.000 0.299 110 T C -0.902 173.775 174.700 -0.037 0.000 1.166 110 T CA -0.612 61.563 62.100 0.124 0.000 1.007 110 T CB 1.720 70.668 68.868 0.133 0.000 1.219 110 T HN 0.826 nan 8.240 nan 0.000 0.506 111 V N 1.122 120.923 119.914 -0.188 0.000 2.777 111 V HA 0.475 4.538 4.120 -0.095 0.000 0.306 111 V C -0.309 175.524 176.094 -0.436 0.000 1.112 111 V CA -1.062 60.984 62.300 -0.423 0.000 0.917 111 V CB 2.152 33.645 31.823 -0.551 0.000 1.018 111 V HN 0.742 nan 8.190 nan 0.000 0.426 112 R N 1.972 122.226 120.500 -0.410 0.000 2.539 112 R HA 0.329 4.612 4.340 -0.095 0.000 0.275 112 R C 0.181 176.301 176.300 -0.299 0.000 1.077 112 R CA -0.542 55.386 56.100 -0.287 0.000 1.097 112 R CB 0.861 31.041 30.300 -0.199 0.000 1.018 112 R HN 0.601 nan 8.270 nan 0.000 0.483 113 K N 0.899 121.153 120.400 -0.243 0.000 2.451 113 K HA 0.030 4.293 4.320 -0.095 0.000 0.280 113 K C 0.389 176.893 176.600 -0.160 0.000 1.020 113 K CA 1.107 57.274 56.287 -0.200 0.000 1.008 113 K CB 0.415 32.830 32.500 -0.142 0.000 0.917 113 K HN 0.840 nan 8.250 nan 0.000 0.478 114 G N 1.680 110.404 108.800 -0.127 0.000 2.154 114 G HA2 -0.121 3.782 3.960 -0.095 0.000 0.186 114 G HA3 -0.121 3.782 3.960 -0.095 0.000 0.186 114 G C -0.374 174.482 174.900 -0.073 0.000 1.000 114 G CA -0.140 44.908 45.100 -0.087 0.000 0.664 114 G HN 0.846 nan 8.290 nan 0.000 0.513 115 A N -0.245 122.507 122.820 -0.113 0.000 2.350 115 A HA 0.820 5.082 4.320 -0.095 0.000 0.324 115 A C -0.846 176.686 177.584 -0.086 0.000 1.118 115 A CA -0.744 51.237 52.037 -0.093 0.000 0.783 115 A CB 1.444 20.343 19.000 -0.169 0.000 1.236 115 A HN 1.345 nan 8.150 nan 0.000 0.457 116 F N 4.093 123.916 119.950 -0.213 0.000 2.404 116 F HA 0.604 5.075 4.527 -0.093 0.000 0.354 116 F C -0.715 174.836 175.800 -0.414 0.000 1.122 116 F CA -1.170 56.643 58.000 -0.312 0.000 1.080 116 F CB 0.718 39.458 39.000 -0.434 0.000 1.131 116 F HN 0.335 nan 8.300 nan 0.000 0.471 117 I N 6.325 126.232 120.570 -1.105 0.000 2.354 117 I HA 0.471 4.584 4.170 -0.095 0.000 0.292 117 I C 0.416 175.800 176.117 -1.222 0.000 0.989 117 I CA -0.725 59.910 61.300 -1.109 0.000 1.188 117 I CB 0.500 37.764 38.000 -1.226 0.000 1.342 117 I HN 0.714 nan 8.210 nan 0.000 0.457 118 A N 6.945 129.291 122.820 -0.790 0.000 2.242 118 A HA 0.587 4.850 4.320 -0.095 0.000 0.304 118 A C 0.484 178.103 177.584 0.059 0.000 1.100 118 A CA -0.648 51.206 52.037 -0.304 0.000 0.860 118 A CB 0.619 19.620 19.000 0.002 0.000 1.168 118 A HN 0.761 nan 8.150 nan 0.000 0.503 119 R N 0.152 120.736 120.500 0.140 0.000 2.679 119 R HA 0.049 4.332 4.340 -0.095 0.000 0.268 119 R C -0.129 176.235 176.300 0.108 0.000 1.044 119 R CA 0.644 56.830 56.100 0.143 0.000 1.105 119 R CB -0.016 30.348 30.300 0.106 0.000 0.989 119 R HN 0.821 nan 8.270 nan 0.000 0.447 120 N N -0.100 118.655 118.700 0.092 0.000 2.778 120 N HA -0.182 4.501 4.740 -0.095 0.000 0.249 120 N C -0.697 174.844 175.510 0.052 0.000 1.069 120 N CA 1.730 54.814 53.050 0.057 0.000 0.831 120 N CB -1.630 36.882 38.487 0.041 0.000 1.142 120 N HN 0.827 nan 8.380 nan 0.000 0.573 121 T N -2.342 112.258 114.554 0.076 0.000 2.909 121 T HA 0.611 4.904 4.350 -0.095 0.000 0.289 121 T C 0.360 175.083 174.700 0.039 0.000 1.005 121 T CA -0.662 61.455 62.100 0.029 0.000 1.084 121 T CB 2.584 71.437 68.868 -0.026 0.000 0.975 121 T HN -0.053 nan 8.240 nan 0.000 0.509 122 V N 3.698 123.605 119.914 -0.011 0.000 2.376 122 V HA 0.323 4.386 4.120 -0.095 0.000 0.287 122 V C -0.127 175.940 176.094 -0.046 0.000 1.015 122 V CA -0.878 61.408 62.300 -0.023 0.000 0.834 122 V CB 1.121 32.917 31.823 -0.044 0.000 1.001 122 V HN 0.821 nan 8.190 nan 0.000 0.428 123 L N 5.673 126.866 121.223 -0.050 0.000 2.282 123 L HA 0.420 4.703 4.340 -0.095 0.000 0.287 123 L C 0.425 177.252 176.870 -0.073 0.000 1.075 123 L CA -0.203 54.600 54.840 -0.062 0.000 0.839 123 L CB 0.524 42.547 42.059 -0.060 0.000 1.219 123 L HN 0.486 nan 8.230 nan 0.000 0.434 124 M N 3.256 122.803 119.600 -0.087 0.000 2.184 124 M HA 0.188 4.611 4.480 -0.095 0.000 0.296 124 M C -2.016 174.180 176.300 -0.174 0.000 1.165 124 M CA -2.117 53.102 55.300 -0.135 0.000 1.175 124 M CB -0.603 31.912 32.600 -0.142 0.000 1.392 124 M HN 0.123 nan 8.290 nan 0.000 0.457 125 P HA -0.020 nan 4.420 nan 0.000 0.256 125 P C -0.697 176.449 177.300 -0.257 0.000 1.173 125 P CA 0.547 63.432 63.100 -0.357 0.000 0.768 125 P CB 0.123 31.352 31.700 -0.786 0.000 0.758 126 S N 2.865 118.564 115.700 -0.001 0.000 2.683 126 S HA 0.615 5.027 4.470 -0.095 0.000 0.269 126 S C -1.973 172.762 174.600 0.225 0.000 1.165 126 S CA -0.751 57.523 58.200 0.123 0.000 0.840 126 S CB 1.146 64.371 63.200 0.041 0.000 1.169 126 S HN 0.246 nan 8.310 nan 0.000 0.490 127 Y N 0.279 120.615 120.300 0.059 0.000 2.386 127 Y HA 0.672 5.165 4.550 -0.095 0.000 0.334 127 Y C -1.605 174.297 175.900 0.003 0.000 1.002 127 Y CA -0.796 57.324 58.100 0.034 0.000 1.068 127 Y CB 1.866 40.356 38.460 0.049 0.000 1.203 127 Y HN 0.738 nan 8.280 nan 0.000 0.443 128 V N 6.458 126.063 119.914 -0.514 0.000 2.407 128 V HA 0.357 4.419 4.120 -0.095 0.000 0.291 128 V C -0.251 175.462 176.094 -0.634 0.000 1.018 128 V CA -0.926 61.119 62.300 -0.424 0.000 0.842 128 V CB 1.301 32.946 31.823 -0.296 0.000 0.996 128 V HN 0.791 nan 8.190 nan 0.000 0.426 129 N N 2.683 121.137 118.700 -0.410 0.000 2.447 129 N HA 0.404 5.086 4.740 -0.095 0.000 0.271 129 N C -0.211 175.209 175.510 -0.150 0.000 1.226 129 N CA -0.632 52.247 53.050 -0.285 0.000 0.980 129 N CB 1.441 39.931 38.487 0.004 0.000 1.206 129 N HN 0.723 nan 8.380 nan 0.000 0.558 130 I N 0.263 120.796 120.570 -0.061 0.000 2.710 130 I HA 0.086 4.198 4.170 -0.095 0.000 0.286 130 I C 1.290 177.403 176.117 -0.006 0.000 1.181 130 I CA 1.274 62.545 61.300 -0.048 0.000 1.430 130 I CB 0.005 37.986 38.000 -0.032 0.000 1.367 130 I HN 0.861 nan 8.210 nan 0.000 0.577 131 G N 4.624 113.412 108.800 -0.019 0.000 2.179 131 G HA2 -0.258 3.644 3.960 -0.095 0.000 0.260 131 G HA3 -0.258 3.644 3.960 -0.095 0.000 0.260 131 G C 0.374 175.297 174.900 0.039 0.000 0.977 131 G CA 0.146 45.249 45.100 0.005 0.000 0.641 131 G HN 1.174 nan 8.290 nan 0.000 0.533 132 A N -0.494 122.338 122.820 0.021 0.000 2.366 132 A HA 0.711 4.973 4.320 -0.095 0.000 0.249 132 A C -0.403 177.271 177.584 0.150 0.000 1.084 132 A CA 0.349 52.420 52.037 0.056 0.000 0.794 132 A CB 0.594 19.587 19.000 -0.011 0.000 1.034 132 A HN 1.373 nan 8.150 nan 0.000 0.491 133 F N 1.702 121.681 119.950 0.048 0.000 2.579 133 F HA 0.519 4.989 4.527 -0.096 0.000 0.325 133 F C -0.944 174.919 175.800 0.107 0.000 1.162 133 F CA -0.529 57.559 58.000 0.146 0.000 0.946 133 F CB 1.913 41.010 39.000 0.162 0.000 1.211 133 F HN 0.301 nan 8.300 nan 0.000 0.447 134 V N 5.704 125.606 119.914 -0.019 0.000 2.326 134 V HA 0.245 4.308 4.120 -0.095 0.000 0.281 134 V C -0.155 175.917 176.094 -0.037 0.000 1.015 134 V CA -0.686 61.615 62.300 0.002 0.000 0.823 134 V CB 1.023 32.769 31.823 -0.129 0.000 1.009 134 V HN 0.675 nan 8.190 nan 0.000 0.436 135 D N 2.748 123.273 120.400 0.209 0.000 2.414 135 D HA 0.209 4.792 4.640 -0.095 0.000 0.259 135 D C 0.425 176.802 176.300 0.130 0.000 1.269 135 D CA -0.300 53.858 54.000 0.264 0.000 1.028 135 D CB 0.905 41.963 40.800 0.429 0.000 1.093 135 D HN 0.600 nan 8.370 nan 0.000 0.545 136 E N -1.126 119.164 120.200 0.151 0.000 2.383 136 E HA 0.380 4.673 4.350 -0.095 0.000 0.264 136 E C 0.669 177.315 176.600 0.076 0.000 1.050 136 E CA 0.305 56.767 56.400 0.103 0.000 0.896 136 E CB 0.527 30.297 29.700 0.116 0.000 0.982 136 E HN 0.628 nan 8.360 nan 0.000 0.424 137 G N 2.619 111.451 108.800 0.054 0.000 2.168 137 G HA2 -0.282 3.620 3.960 -0.095 0.000 0.257 137 G HA3 -0.282 3.620 3.960 -0.095 0.000 0.257 137 G C 0.278 175.190 174.900 0.021 0.000 0.997 137 G CA 0.475 45.596 45.100 0.035 0.000 0.708 137 G HN 0.478 nan 8.290 nan 0.000 0.520 138 T N 0.510 115.076 114.554 0.021 0.000 2.889 138 T HA 0.585 4.878 4.350 -0.095 0.000 0.291 138 T C 0.285 174.971 174.700 -0.024 0.000 0.995 138 T CA 0.175 62.282 62.100 0.011 0.000 1.092 138 T CB 1.396 70.283 68.868 0.031 0.000 0.954 138 T HN 0.434 nan 8.240 nan 0.000 0.506 139 M N 4.372 123.946 119.600 -0.043 0.000 2.268 139 M HA 0.520 4.943 4.480 -0.095 0.000 0.344 139 M C -1.542 174.769 176.300 0.018 0.000 1.106 139 M CA -0.786 54.472 55.300 -0.071 0.000 1.010 139 M CB 0.923 33.363 32.600 -0.267 0.000 1.649 139 M HN 0.274 nan 8.290 nan 0.000 0.443 140 V N 5.393 125.305 119.914 -0.002 0.000 2.325 140 V HA 0.375 4.438 4.120 -0.095 0.000 0.280 140 V C -0.092 176.000 176.094 -0.004 0.000 1.016 140 V CA -0.866 61.438 62.300 0.007 0.000 0.818 140 V CB 0.766 32.576 31.823 -0.022 0.000 1.019 140 V HN 0.805 nan 8.190 nan 0.000 0.434 141 D N 2.312 122.730 120.400 0.029 0.000 2.447 141 D HA 0.237 4.820 4.640 -0.095 0.000 0.265 141 D C 0.401 176.656 176.300 -0.075 0.000 1.250 141 D CA -0.034 53.968 54.000 0.003 0.000 1.046 141 D CB 1.293 42.140 40.800 0.078 0.000 1.095 141 D HN 0.447 nan 8.370 nan 0.000 0.555 142 T N 0.832 115.295 114.554 -0.152 0.000 2.853 142 T HA 0.051 4.344 4.350 -0.095 0.000 0.298 142 T C 0.022 174.554 174.700 -0.280 0.000 0.978 142 T CA 0.216 62.081 62.100 -0.392 0.000 1.152 142 T CB -0.312 68.261 68.868 -0.491 0.000 0.914 142 T HN 0.504 nan 8.240 nan 0.000 0.539 143 W N 0.049 121.366 121.300 0.029 0.000 4.551 143 W HA -0.209 4.394 4.660 -0.096 0.000 0.343 143 W C 0.695 177.231 176.519 0.028 0.000 1.269 143 W CA -0.274 57.088 57.345 0.028 0.000 0.799 143 W CB -2.351 27.122 29.460 0.021 0.000 2.352 143 W HN 0.871 nan 8.180 nan 0.000 1.462 144 A N 0.437 123.353 122.820 0.161 0.000 2.313 144 A HA 0.803 5.066 4.320 -0.095 0.000 0.261 144 A C 0.559 178.228 177.584 0.142 0.000 1.090 144 A CA 0.641 52.746 52.037 0.113 0.000 0.807 144 A CB 0.508 19.536 19.000 0.047 0.000 1.055 144 A HN 0.150 nan 8.150 nan 0.000 0.492 145 T N 0.453 115.075 114.554 0.112 0.000 2.971 145 T HA 0.474 4.766 4.350 -0.095 0.000 0.304 145 T C -1.087 173.660 174.700 0.078 0.000 1.038 145 T CA -0.340 61.842 62.100 0.136 0.000 1.007 145 T CB 1.404 70.360 68.868 0.147 0.000 1.055 145 T HN 0.478 nan 8.240 nan 0.000 0.451 146 V N 3.132 123.077 119.914 0.050 0.000 2.293 146 V HA 0.596 4.659 4.120 -0.095 0.000 0.275 146 V C 1.073 177.172 176.094 0.009 0.000 1.021 146 V CA -0.639 61.665 62.300 0.008 0.000 0.815 146 V CB 0.965 32.769 31.823 -0.031 0.000 1.025 146 V HN 1.061 nan 8.190 nan 0.000 0.448 147 G N 3.437 112.255 108.800 0.030 0.000 2.683 147 G HA2 0.316 4.219 3.960 -0.095 0.000 0.260 147 G HA3 0.316 4.219 3.960 -0.095 0.000 0.260 147 G C 0.450 175.362 174.900 0.020 0.000 1.238 147 G CA -0.044 45.083 45.100 0.044 0.000 0.934 147 G HN 0.878 nan 8.290 nan 0.000 0.534 148 S N -2.080 113.641 115.700 0.036 0.000 2.544 148 S HA 0.127 4.540 4.470 -0.095 0.000 0.290 148 S C 0.972 175.580 174.600 0.013 0.000 1.276 148 S CA 0.131 58.353 58.200 0.036 0.000 1.075 148 S CB -0.105 63.129 63.200 0.057 0.000 0.849 148 S HN 1.432 nan 8.310 nan 0.000 0.494 149 C N 0.815 120.122 119.300 0.011 0.000 4.663 149 C HA -0.152 4.251 4.460 -0.095 0.000 0.272 149 C C 1.306 176.292 174.990 -0.007 0.000 1.566 149 C CA 0.296 59.315 59.018 0.002 0.000 1.735 149 C CB -2.759 24.971 27.740 -0.018 0.000 1.857 149 C HN 1.372 nan 8.230 nan 0.000 0.674 150 A N 0.740 123.556 122.820 -0.007 0.000 2.462 150 A HA 0.471 4.734 4.320 -0.095 0.000 0.243 150 A C 0.314 177.904 177.584 0.009 0.000 1.076 150 A CA 0.614 52.634 52.037 -0.029 0.000 0.773 150 A CB 0.260 19.247 19.000 -0.021 0.000 1.010 150 A HN 0.519 nan 8.150 nan 0.000 0.493 151 Q N 1.831 121.604 119.800 -0.046 0.000 2.348 151 Q HA 0.415 4.698 4.340 -0.095 0.000 0.265 151 Q C -0.970 175.060 176.000 0.051 0.000 0.998 151 Q CA -0.368 55.458 55.803 0.037 0.000 0.831 151 Q CB 1.615 30.303 28.738 -0.084 0.000 1.251 151 Q HN 0.563 nan 8.270 nan 0.000 0.456 152 I N 1.749 122.415 120.570 0.159 0.000 2.378 152 I HA 0.410 4.523 4.170 -0.095 0.000 0.291 152 I C 0.969 177.213 176.117 0.212 0.000 0.992 152 I CA -0.486 60.891 61.300 0.129 0.000 1.154 152 I CB 1.061 39.112 38.000 0.085 0.000 1.315 152 I HN 0.518 nan 8.210 nan 0.000 0.448 153 G N 5.604 114.514 108.800 0.183 0.000 2.563 153 G HA2 0.310 4.212 3.960 -0.095 0.000 0.283 153 G HA3 0.310 4.212 3.960 -0.095 0.000 0.283 153 G C -0.117 174.885 174.900 0.171 0.000 1.309 153 G CA -0.657 44.568 45.100 0.208 0.000 1.022 153 G HN 0.546 nan 8.290 nan 0.000 0.501 154 K N 0.868 121.364 120.400 0.161 0.000 2.326 154 K HA 0.078 4.341 4.320 -0.095 0.000 0.275 154 K C 0.005 176.665 176.600 0.101 0.000 1.018 154 K CA -0.146 56.218 56.287 0.128 0.000 0.962 154 K CB 0.363 32.935 32.500 0.119 0.000 0.953 154 K HN 0.513 nan 8.250 nan 0.000 0.475 155 N N -0.282 118.467 118.700 0.082 0.000 2.721 155 N HA -0.173 4.510 4.740 -0.095 0.000 0.249 155 N C -0.889 174.674 175.510 0.089 0.000 1.072 155 N CA 0.517 53.609 53.050 0.071 0.000 0.710 155 N CB -1.315 37.212 38.487 0.066 0.000 0.993 155 N HN 0.175 nan 8.380 nan 0.000 0.547 156 V N 0.736 120.704 119.914 0.090 0.000 2.567 156 V HA 0.184 4.247 4.120 -0.095 0.000 0.289 156 V C 0.561 176.728 176.094 0.122 0.000 1.049 156 V CA -0.420 61.942 62.300 0.104 0.000 0.969 156 V CB 1.871 33.744 31.823 0.082 0.000 0.995 156 V HN 0.259 nan 8.190 nan 0.000 0.471 157 H N 5.226 124.304 119.070 0.013 0.000 2.638 157 H HA 0.456 4.955 4.556 -0.096 0.000 0.303 157 H C -0.766 174.435 175.328 -0.212 0.000 1.034 157 H CA -0.927 55.094 56.048 -0.046 0.000 1.225 157 H CB 0.754 30.562 29.762 0.077 0.000 1.394 157 H HN 0.489 nan 8.280 nan 0.000 0.477 158 L N 4.758 126.042 121.223 0.101 0.000 2.282 158 L HA 0.241 4.524 4.340 -0.095 0.000 0.287 158 L C 0.744 177.534 176.870 -0.133 0.000 1.075 158 L CA -0.395 54.390 54.840 -0.092 0.000 0.839 158 L CB 0.439 42.483 42.059 -0.024 0.000 1.219 158 L HN 0.496 nan 8.230 nan 0.000 0.434 159 S N 1.533 116.948 115.700 -0.475 0.000 2.612 159 S HA 0.175 4.588 4.470 -0.095 0.000 0.253 159 S C 0.844 175.362 174.600 -0.137 0.000 1.346 159 S CA -0.326 57.620 58.200 -0.424 0.000 0.976 159 S CB 0.608 63.493 63.200 -0.525 0.000 0.949 159 S HN 0.745 nan 8.310 nan 0.000 0.584 160 G N -0.679 108.082 108.800 -0.065 0.000 2.305 160 G HA2 0.397 4.300 3.960 -0.095 0.000 0.243 160 G HA3 0.397 4.300 3.960 -0.095 0.000 0.243 160 G C 1.023 175.943 174.900 0.034 0.000 1.288 160 G CA -0.024 45.076 45.100 0.000 0.000 0.901 160 G HN 1.540 nan 8.290 nan 0.000 0.516 161 G N 0.300 109.155 108.800 0.093 0.000 2.147 161 G HA2 -0.183 3.720 3.960 -0.095 0.000 0.244 161 G HA3 -0.183 3.720 3.960 -0.095 0.000 0.244 161 G C 0.246 175.198 174.900 0.086 0.000 1.005 161 G CA 0.182 45.366 45.100 0.140 0.000 0.713 161 G HN 1.211 nan 8.290 nan 0.000 0.515 162 V N 0.764 120.702 119.914 0.039 0.000 2.432 162 V HA 0.654 4.717 4.120 -0.095 0.000 0.271 162 V C 1.052 177.169 176.094 0.039 0.000 1.046 162 V CA 0.372 62.677 62.300 0.009 0.000 0.945 162 V CB 1.443 33.225 31.823 -0.069 0.000 0.992 162 V HN 0.752 nan 8.190 nan 0.000 0.471 163 G N 5.862 114.694 108.800 0.053 0.000 2.416 163 G HA2 0.652 4.555 3.960 -0.095 0.000 0.324 163 G HA3 0.652 4.555 3.960 -0.095 0.000 0.324 163 G C -0.842 174.081 174.900 0.039 0.000 1.194 163 G CA -0.482 44.652 45.100 0.057 0.000 0.922 163 G HN 0.457 nan 8.290 nan 0.000 0.467 164 I N 2.466 123.054 120.570 0.030 0.000 2.355 164 I HA 0.325 4.438 4.170 -0.095 0.000 0.288 164 I C 1.048 177.174 176.117 0.015 0.000 0.999 164 I CA -0.859 60.448 61.300 0.011 0.000 1.163 164 I CB 0.838 38.837 38.000 -0.003 0.000 1.316 164 I HN 0.502 nan 8.210 nan 0.000 0.454 165 G N 4.338 113.143 108.800 0.009 0.000 2.442 165 G HA2 0.429 4.332 3.960 -0.095 0.000 0.249 165 G HA3 0.429 4.332 3.960 -0.095 0.000 0.249 165 G C 0.428 175.329 174.900 0.002 0.000 1.263 165 G CA -0.343 44.763 45.100 0.010 0.000 0.846 165 G HN 0.767 nan 8.290 nan 0.000 0.555 166 G N -1.138 107.668 108.800 0.010 0.000 2.527 166 G HA2 0.502 4.405 3.960 -0.095 0.000 0.248 166 G HA3 0.502 4.405 3.960 -0.095 0.000 0.248 166 G C 0.127 175.021 174.900 -0.010 0.000 1.231 166 G CA 0.361 45.464 45.100 0.006 0.000 0.838 166 G HN 1.629 nan 8.290 nan 0.000 0.570 167 V N 1.415 121.319 119.914 -0.016 0.000 2.554 167 V HA 0.389 4.452 4.120 -0.095 0.000 0.258 167 V C 0.700 176.781 176.094 -0.021 0.000 0.919 167 V CA -0.558 61.728 62.300 -0.023 0.000 0.910 167 V CB 0.101 31.903 31.823 -0.034 0.000 1.100 167 V HN 0.680 nan 8.190 nan 0.000 0.491 168 L N 1.012 122.224 121.223 -0.017 0.000 2.022 168 L HA 0.338 4.621 4.340 -0.095 0.000 0.204 168 L C 1.405 178.267 176.870 -0.013 0.000 1.076 168 L CA 1.259 56.091 54.840 -0.013 0.000 0.749 168 L CB 0.283 42.332 42.059 -0.018 0.000 0.903 168 L HN 0.647 nan 8.230 nan 0.000 0.439 169 E N 0.556 120.747 120.200 -0.015 0.000 2.222 169 E HA 0.282 4.575 4.350 -0.095 0.000 0.272 169 E C -2.209 174.387 176.600 -0.007 0.000 0.982 169 E CA -2.093 54.306 56.400 -0.002 0.000 0.842 169 E CB 0.580 30.285 29.700 0.009 0.000 1.144 169 E HN 0.126 nan 8.360 nan 0.000 0.397 170 P HA -0.028 nan 4.420 nan 0.000 0.269 170 P C 0.576 177.880 177.300 0.007 0.000 1.209 170 P CA -0.249 62.857 63.100 0.010 0.000 0.776 170 P CB 0.788 32.493 31.700 0.009 0.000 0.876 171 L N 2.445 123.681 121.223 0.022 0.000 2.189 171 L HA -0.231 4.052 4.340 -0.095 0.000 0.214 171 L C 2.026 178.889 176.870 -0.013 0.000 1.097 171 L CA 2.063 56.904 54.840 0.001 0.000 0.764 171 L CB -0.827 41.247 42.059 0.025 0.000 0.900 171 L HN 0.309 nan 8.230 nan 0.000 0.436 172 Q N 0.023 119.825 119.800 0.002 0.000 2.331 172 Q HA 0.282 4.565 4.340 -0.095 0.000 0.203 172 Q C 0.910 176.905 176.000 -0.009 0.000 0.944 172 Q CA 0.680 56.483 55.803 0.001 0.000 0.892 172 Q CB -0.377 28.369 28.738 0.013 0.000 0.983 172 Q HN 0.556 nan 8.270 nan 0.000 0.482 173 A N 2.559 125.371 122.820 -0.014 0.000 2.425 173 A HA 0.205 4.468 4.320 -0.095 0.000 0.249 173 A C 0.281 177.842 177.584 -0.038 0.000 1.084 173 A CA -0.610 51.414 52.037 -0.022 0.000 0.781 173 A CB -0.031 18.957 19.000 -0.021 0.000 1.019 173 A HN 0.467 nan 8.150 nan 0.000 0.490 174 N N 2.283 120.954 118.700 -0.047 0.000 2.415 174 N HA 0.219 4.902 4.740 -0.095 0.000 0.248 174 N C -2.788 172.660 175.510 -0.103 0.000 1.271 174 N CA -0.896 52.107 53.050 -0.079 0.000 0.913 174 N CB 0.215 38.645 38.487 -0.094 0.000 1.129 174 N HN 0.291 nan 8.380 nan 0.000 0.444 175 P HA 0.104 nan 4.420 nan 0.000 0.274 175 P C -0.322 176.871 177.300 -0.177 0.000 1.256 175 P CA -0.199 62.822 63.100 -0.131 0.000 0.795 175 P CB 0.105 31.729 31.700 -0.127 0.000 1.038 176 T N 1.075 115.548 114.554 -0.135 0.000 2.888 176 T HA 0.312 4.605 4.350 -0.095 0.000 0.301 176 T C 0.424 174.996 174.700 -0.214 0.000 1.001 176 T CA 0.406 62.421 62.100 -0.141 0.000 1.147 176 T CB -0.495 68.327 68.868 -0.076 0.000 0.931 176 T HN 0.177 nan 8.240 nan 0.000 0.541 177 I N 4.085 124.486 120.570 -0.281 0.000 2.418 177 I HA 0.347 4.459 4.170 -0.095 0.000 0.287 177 I C -0.617 175.372 176.117 -0.213 0.000 1.008 177 I CA -0.808 60.258 61.300 -0.390 0.000 1.104 177 I CB 1.631 39.133 38.000 -0.830 0.000 1.264 177 I HN 0.382 nan 8.210 nan 0.000 0.438 178 I N 6.188 126.690 120.570 -0.113 0.000 2.359 178 I HA 0.336 4.449 4.170 -0.095 0.000 0.284 178 I C 0.579 176.725 176.117 0.048 0.000 1.018 178 I CA -0.446 60.839 61.300 -0.026 0.000 1.173 178 I CB 0.690 38.686 38.000 -0.007 0.000 1.326 178 I HN 0.630 nan 8.210 nan 0.000 0.462 179 E N 3.529 123.780 120.200 0.085 0.000 2.397 179 E HA 0.063 4.356 4.350 -0.095 0.000 0.254 179 E C -0.510 176.172 176.600 0.136 0.000 1.231 179 E CA -0.619 55.886 56.400 0.175 0.000 0.954 179 E CB 0.772 30.590 29.700 0.197 0.000 1.024 179 E HN 0.387 nan 8.360 nan 0.000 0.481 180 D N 1.563 122.048 120.400 0.142 0.000 2.478 180 D HA -0.056 4.527 4.640 -0.095 0.000 0.234 180 D C 0.086 176.444 176.300 0.097 0.000 1.154 180 D CA 0.650 54.718 54.000 0.114 0.000 0.874 180 D CB 0.119 40.977 40.800 0.097 0.000 1.198 180 D HN 0.359 nan 8.370 nan 0.000 0.455 181 N N -0.643 118.114 118.700 0.096 0.000 2.776 181 N HA -0.188 4.495 4.740 -0.095 0.000 0.250 181 N C -0.825 174.752 175.510 0.112 0.000 1.112 181 N CA 0.411 53.518 53.050 0.095 0.000 0.733 181 N CB -1.809 36.724 38.487 0.076 0.000 1.097 181 N HN 0.291 nan 8.380 nan 0.000 0.558 182 C N 0.673 120.042 119.300 0.115 0.000 2.370 182 C HA 0.625 5.028 4.460 -0.095 0.000 0.354 182 C C 0.767 175.861 174.990 0.173 0.000 1.218 182 C CA -0.806 58.285 59.018 0.121 0.000 2.154 182 C CB 0.152 27.937 27.740 0.074 0.000 2.391 182 C HN 0.351 nan 8.230 nan 0.000 0.540 183 F N 2.669 122.643 119.950 0.039 0.000 2.427 183 F HA 0.659 5.129 4.527 -0.095 0.000 0.346 183 F C -0.507 175.283 175.800 -0.016 0.000 1.120 183 F CA -0.464 57.554 58.000 0.030 0.000 1.033 183 F CB 0.974 39.988 39.000 0.022 0.000 1.126 183 F HN 0.328 nan 8.300 nan 0.000 0.462 184 V N 6.373 125.838 119.914 -0.748 0.000 2.350 184 V HA 0.491 4.554 4.120 -0.095 0.000 0.285 184 V C 0.633 176.192 176.094 -0.893 0.000 1.014 184 V CA -0.768 61.184 62.300 -0.580 0.000 0.831 184 V CB 0.808 32.454 31.823 -0.295 0.000 1.000 184 V HN 1.010 nan 8.190 nan 0.000 0.433 185 G N 3.292 111.783 108.800 -0.516 0.000 2.614 185 G HA2 0.468 4.371 3.960 -0.095 0.000 0.239 185 G HA3 0.468 4.371 3.960 -0.095 0.000 0.239 185 G C 0.440 175.225 174.900 -0.191 0.000 1.240 185 G CA 0.179 45.136 45.100 -0.237 0.000 0.842 185 G HN 1.161 nan 8.290 nan 0.000 0.584 186 A N 1.266 124.022 122.820 -0.106 0.000 2.498 186 A HA 0.480 4.743 4.320 -0.095 0.000 0.239 186 A C 1.362 178.928 177.584 -0.030 0.000 1.068 186 A CA 0.238 52.235 52.037 -0.066 0.000 0.766 186 A CB 0.106 19.100 19.000 -0.009 0.000 1.003 186 A HN 1.056 nan 8.150 nan 0.000 0.497 187 R N -0.166 120.337 120.500 0.004 0.000 3.840 187 R HA -0.121 4.162 4.340 -0.095 0.000 0.464 187 R C 0.344 176.678 176.300 0.056 0.000 0.986 187 R CA 1.097 57.237 56.100 0.066 0.000 1.305 187 R CB -2.990 27.366 30.300 0.093 0.000 1.950 187 R HN 0.713 nan 8.270 nan 0.000 0.526 188 S N 0.728 116.399 115.700 -0.049 0.000 2.614 188 S HA 0.375 4.788 4.470 -0.095 0.000 0.265 188 S C 0.211 174.842 174.600 0.052 0.000 1.303 188 S CA -0.304 57.831 58.200 -0.108 0.000 1.000 188 S CB 1.846 64.961 63.200 -0.142 0.000 0.935 188 S HN 0.249 nan 8.310 nan 0.000 0.551 189 E N 0.537 120.807 120.200 0.118 0.000 2.307 189 E HA 0.504 4.796 4.350 -0.095 0.000 0.280 189 E C -2.036 174.636 176.600 0.121 0.000 0.900 189 E CA -0.412 56.084 56.400 0.159 0.000 0.790 189 E CB 1.204 31.052 29.700 0.246 0.000 1.261 189 E HN 0.266 nan 8.360 nan 0.000 0.405 190 V N 5.219 125.169 119.914 0.061 0.000 2.483 190 V HA 0.709 4.772 4.120 -0.095 0.000 0.297 190 V C -0.324 175.784 176.094 0.024 0.000 1.027 190 V CA -0.617 61.706 62.300 0.038 0.000 0.855 190 V CB 1.278 33.103 31.823 0.004 0.000 0.995 190 V HN 0.615 nan 8.190 nan 0.000 0.424 191 V N 0.874 120.804 119.914 0.027 0.000 3.167 191 V HA 0.756 4.819 4.120 -0.095 0.000 0.310 191 V C 0.015 176.113 176.094 0.005 0.000 1.207 191 V CA -0.989 61.320 62.300 0.016 0.000 1.059 191 V CB 1.784 33.623 31.823 0.026 0.000 1.079 191 V HN 0.824 nan 8.190 nan 0.000 0.446 192 E N 0.627 120.825 120.200 -0.004 0.000 2.637 192 E HA -0.147 4.146 4.350 -0.095 0.000 0.265 192 E C 1.020 177.609 176.600 -0.018 0.000 1.073 192 E CA 0.944 57.341 56.400 -0.005 0.000 0.778 192 E CB -1.594 28.113 29.700 0.012 0.000 1.362 192 E HN 2.271 nan 8.360 nan 0.000 0.413 193 G N -1.311 107.464 108.800 -0.042 0.000 2.148 193 G HA2 -0.348 3.555 3.960 -0.095 0.000 0.254 193 G HA3 -0.348 3.555 3.960 -0.095 0.000 0.254 193 G C 0.437 175.292 174.900 -0.075 0.000 0.981 193 G CA 0.050 45.107 45.100 -0.072 0.000 0.670 193 G HN 0.417 nan 8.290 nan 0.000 0.528 194 V N 0.982 120.867 119.914 -0.048 0.000 2.763 194 V HA 0.292 4.355 4.120 -0.095 0.000 0.306 194 V C 1.142 177.181 176.094 -0.092 0.000 1.059 194 V CA 0.490 62.767 62.300 -0.038 0.000 1.138 194 V CB 1.217 33.037 31.823 -0.004 0.000 0.940 194 V HN 0.320 nan 8.190 nan 0.000 0.489 195 I N 4.703 125.219 120.570 -0.090 0.000 2.328 195 I HA 0.289 4.402 4.170 -0.095 0.000 0.287 195 I C -0.373 175.701 176.117 -0.073 0.000 1.012 195 I CA -0.506 60.715 61.300 -0.132 0.000 1.195 195 I CB 1.613 39.524 38.000 -0.149 0.000 1.350 195 I HN 0.257 nan 8.210 nan 0.000 0.464 196 V N 6.801 126.675 119.914 -0.067 0.000 2.353 196 V HA 0.183 4.245 4.120 -0.095 0.000 0.264 196 V C 0.444 176.537 176.094 -0.001 0.000 1.049 196 V CA -0.554 61.728 62.300 -0.031 0.000 0.896 196 V CB 0.394 32.203 31.823 -0.024 0.000 1.025 196 V HN 0.702 nan 8.190 nan 0.000 0.475 197 E N 3.344 123.549 120.200 0.009 0.000 2.371 197 E HA 0.221 4.514 4.350 -0.095 0.000 0.257 197 E C 0.254 176.883 176.600 0.049 0.000 1.134 197 E CA -0.503 55.923 56.400 0.045 0.000 0.919 197 E CB 0.892 30.612 29.700 0.033 0.000 1.025 197 E HN 0.844 nan 8.360 nan 0.000 0.438 198 E N 0.256 120.497 120.200 0.069 0.000 2.442 198 E HA 0.087 4.380 4.350 -0.095 0.000 0.262 198 E C 0.520 177.152 176.600 0.053 0.000 1.004 198 E CA 0.248 56.690 56.400 0.070 0.000 0.928 198 E CB 0.194 29.938 29.700 0.074 0.000 0.937 198 E HN 0.741 nan 8.360 nan 0.000 0.446 199 G N 2.693 111.530 108.800 0.062 0.000 2.153 199 G HA2 -0.301 3.602 3.960 -0.095 0.000 0.252 199 G HA3 -0.301 3.602 3.960 -0.095 0.000 0.252 199 G C 0.048 174.980 174.900 0.054 0.000 0.994 199 G CA 0.290 45.424 45.100 0.057 0.000 0.698 199 G HN 0.556 nan 8.290 nan 0.000 0.521 200 S N -1.225 114.509 115.700 0.056 0.000 2.603 200 S HA 0.598 5.011 4.470 -0.095 0.000 0.268 200 S C 0.306 174.963 174.600 0.095 0.000 1.317 200 S CA -0.242 57.989 58.200 0.052 0.000 1.012 200 S CB 2.268 65.486 63.200 0.030 0.000 0.926 200 S HN 0.723 nan 8.310 nan 0.000 0.539 201 V N 3.306 123.277 119.914 0.095 0.000 2.409 201 V HA 0.429 4.492 4.120 -0.095 0.000 0.290 201 V C -0.587 175.595 176.094 0.146 0.000 1.017 201 V CA -0.389 62.011 62.300 0.168 0.000 0.841 201 V CB 0.943 32.819 31.823 0.088 0.000 1.003 201 V HN 0.715 nan 8.190 nan 0.000 0.426 202 I N 3.122 123.804 120.570 0.186 0.000 2.404 202 I HA 0.422 4.535 4.170 -0.095 0.000 0.293 202 I C 0.730 176.925 176.117 0.131 0.000 0.992 202 I CA 0.032 61.383 61.300 0.086 0.000 1.149 202 I CB 2.052 40.055 38.000 0.004 0.000 1.315 202 I HN 0.586 nan 8.210 nan 0.000 0.446 203 S N 5.277 121.024 115.700 0.077 0.000 2.625 203 S HA 0.463 4.876 4.470 -0.095 0.000 0.262 203 S C 0.242 174.856 174.600 0.023 0.000 1.223 203 S CA -0.523 57.728 58.200 0.085 0.000 0.993 203 S CB 0.546 63.767 63.200 0.036 0.000 1.051 203 S HN 0.432 nan 8.310 nan 0.000 0.562 204 M N 1.079 120.690 119.600 0.018 0.000 2.243 204 M HA 0.282 4.705 4.480 -0.095 0.000 0.341 204 M C 1.322 177.562 176.300 -0.101 0.000 1.130 204 M CA 0.757 56.041 55.300 -0.027 0.000 1.162 204 M CB 0.273 32.879 32.600 0.011 0.000 1.497 204 M HN 0.957 nan 8.290 nan 0.000 0.456 205 G N 2.147 110.838 108.800 -0.181 0.000 2.305 205 G HA2 -0.175 3.728 3.960 -0.095 0.000 0.287 205 G HA3 -0.175 3.728 3.960 -0.095 0.000 0.287 205 G C -0.402 174.017 174.900 -0.803 0.000 1.036 205 G CA -0.227 44.629 45.100 -0.407 0.000 0.887 205 G HN 0.574 nan 8.290 nan 0.000 0.505 206 V N 0.471 120.022 119.914 -0.605 0.000 2.407 206 V HA 0.654 4.716 4.120 -0.095 0.000 0.278 206 V C -0.094 175.690 176.094 -0.516 0.000 1.037 206 V CA -0.561 61.489 62.300 -0.417 0.000 0.900 206 V CB 0.993 32.732 31.823 -0.139 0.000 0.983 206 V HN 0.245 nan 8.190 nan 0.000 0.459 207 F N 5.618 125.673 119.950 0.175 0.000 2.382 207 F HA 0.615 5.085 4.527 -0.096 0.000 0.361 207 F C 0.079 175.956 175.800 0.128 0.000 1.109 207 F CA -0.967 57.062 58.000 0.049 0.000 1.031 207 F CB 0.928 39.829 39.000 -0.165 0.000 1.234 207 F HN 0.220 nan 8.300 nan 0.000 0.445 208 I N 3.034 123.733 120.570 0.215 0.000 2.439 208 I HA 0.585 4.698 4.170 -0.095 0.000 0.283 208 I C 0.408 176.597 176.117 0.121 0.000 1.023 208 I CA -0.415 60.981 61.300 0.160 0.000 1.100 208 I CB 1.479 39.539 38.000 0.100 0.000 1.238 208 I HN 0.683 nan 8.210 nan 0.000 0.445 209 G N 3.572 112.447 108.800 0.125 0.000 3.075 209 G HA2 0.260 4.163 3.960 -0.095 0.000 0.253 209 G HA3 0.260 4.163 3.960 -0.095 0.000 0.253 209 G C 0.268 175.235 174.900 0.112 0.000 1.353 209 G CA -0.099 45.056 45.100 0.092 0.000 1.051 209 G HN 0.446 nan 8.290 nan 0.000 0.553 210 Q N -0.335 119.522 119.800 0.095 0.000 2.291 210 Q HA -0.009 4.273 4.340 -0.095 0.000 0.205 210 Q C 2.487 178.594 176.000 0.179 0.000 0.970 210 Q CA 0.994 56.866 55.803 0.115 0.000 0.876 210 Q CB 0.062 28.837 28.738 0.062 0.000 0.935 210 Q HN 0.375 nan 8.270 nan 0.000 0.455 211 S N 0.099 115.899 115.700 0.166 0.000 2.528 211 S HA 0.028 4.440 4.470 -0.095 0.000 0.219 211 S C 0.420 175.212 174.600 0.319 0.000 0.985 211 S CA 0.035 58.361 58.200 0.210 0.000 0.914 211 S CB 0.283 63.560 63.200 0.127 0.000 0.776 211 S HN 0.289 nan 8.310 nan 0.000 0.526 212 T N 3.888 118.598 114.554 0.260 0.000 2.817 212 T HA 0.144 4.436 4.350 -0.095 0.000 0.295 212 T C 0.236 174.981 174.700 0.075 0.000 0.958 212 T CA 0.021 62.247 62.100 0.210 0.000 1.157 212 T CB 0.211 69.200 68.868 0.201 0.000 0.898 212 T HN 0.264 nan 8.240 nan 0.000 0.536 213 R N 3.109 123.603 120.500 -0.010 0.000 2.421 213 R HA 0.242 4.525 4.340 -0.095 0.000 0.305 213 R C -0.203 176.009 176.300 -0.147 0.000 1.039 213 R CA 0.023 55.958 56.100 -0.275 0.000 1.003 213 R CB 0.104 30.321 30.300 -0.139 0.000 0.959 213 R HN 0.597 nan 8.270 nan 0.000 0.427 214 I N 4.144 124.604 120.570 -0.183 0.000 2.337 214 I HA 0.105 4.218 4.170 -0.095 0.000 0.285 214 I C -0.656 175.474 176.117 0.023 0.000 1.041 214 I CA -0.767 60.517 61.300 -0.026 0.000 1.199 214 I CB 0.495 38.508 38.000 0.023 0.000 1.370 214 I HN 0.491 nan 8.210 nan 0.000 0.470 215 Y N 6.386 126.631 120.300 -0.092 0.000 2.327 215 Y HA 0.248 4.741 4.550 -0.096 0.000 0.336 215 Y C 0.060 175.935 175.900 -0.041 0.000 1.035 215 Y CA -0.737 57.308 58.100 -0.092 0.000 1.165 215 Y CB 0.802 39.202 38.460 -0.099 0.000 1.181 215 Y HN 0.459 nan 8.280 nan 0.000 0.494 216 D N 6.386 126.422 120.400 -0.606 0.000 2.411 216 D HA 0.102 4.685 4.640 -0.095 0.000 0.225 216 D C 0.829 176.652 176.300 -0.795 0.000 1.156 216 D CA -0.423 53.299 54.000 -0.463 0.000 0.874 216 D CB 0.711 41.359 40.800 -0.253 0.000 1.034 216 D HN 0.867 nan 8.370 nan 0.000 0.502 217 R N 2.741 122.918 120.500 -0.538 0.000 2.285 217 R HA -0.029 4.254 4.340 -0.095 0.000 0.213 217 R C 1.479 177.648 176.300 -0.218 0.000 1.068 217 R CA 0.829 56.700 56.100 -0.382 0.000 1.004 217 R CB 0.044 30.324 30.300 -0.034 0.000 0.873 217 R HN 0.374 nan 8.270 nan 0.000 0.467 218 E N 1.139 121.222 120.200 -0.194 0.000 2.102 218 E HA -0.089 4.204 4.350 -0.095 0.000 0.190 218 E C 1.078 177.613 176.600 -0.108 0.000 0.971 218 E CA 1.524 57.858 56.400 -0.110 0.000 0.821 218 E CB 0.291 29.944 29.700 -0.078 0.000 0.777 218 E HN 0.522 nan 8.360 nan 0.000 0.460 219 T N -3.684 110.780 114.554 -0.150 0.000 3.022 219 T HA 0.252 4.545 4.350 -0.095 0.000 0.250 219 T C 1.487 176.105 174.700 -0.137 0.000 1.060 219 T CA 0.613 62.642 62.100 -0.118 0.000 1.013 219 T CB 0.626 69.427 68.868 -0.112 0.000 0.982 219 T HN 0.277 nan 8.240 nan 0.000 0.508 220 G N 1.601 110.257 108.800 -0.239 0.000 2.196 220 G HA2 -0.305 3.598 3.960 -0.095 0.000 0.268 220 G HA3 -0.305 3.598 3.960 -0.095 0.000 0.268 220 G C -0.069 174.710 174.900 -0.202 0.000 0.975 220 G CA 0.502 45.473 45.100 -0.215 0.000 0.648 220 G HN 0.693 nan 8.290 nan 0.000 0.538 221 E N -0.881 119.156 120.200 -0.272 0.000 2.438 221 E HA 0.367 4.660 4.350 -0.095 0.000 0.261 221 E C 0.063 176.496 176.600 -0.277 0.000 1.103 221 E CA 0.318 56.552 56.400 -0.276 0.000 0.959 221 E CB 0.998 30.436 29.700 -0.436 0.000 0.958 221 E HN 0.151 nan 8.360 nan 0.000 0.447 222 V N 3.415 123.184 119.914 -0.242 0.000 2.409 222 V HA 0.139 4.202 4.120 -0.095 0.000 0.290 222 V C -0.485 175.405 176.094 -0.340 0.000 1.017 222 V CA -0.721 61.451 62.300 -0.213 0.000 0.841 222 V CB 1.062 32.834 31.823 -0.085 0.000 1.003 222 V HN 0.589 nan 8.190 nan 0.000 0.426 223 H N 3.798 122.761 119.070 -0.178 0.000 2.482 223 H HA 0.546 5.045 4.556 -0.095 0.000 0.344 223 H C -1.351 173.791 175.328 -0.310 0.000 1.151 223 H CA -0.090 55.883 56.048 -0.125 0.000 1.300 223 H CB 1.671 31.394 29.762 -0.065 0.000 1.494 223 H HN 0.526 nan 8.280 nan 0.000 0.542 224 Y N -1.431 118.967 120.300 0.163 0.000 2.425 224 Y HA 0.342 4.834 4.550 -0.095 0.000 0.344 224 Y C 1.139 177.088 175.900 0.082 0.000 0.969 224 Y CA -0.026 58.137 58.100 0.104 0.000 1.052 224 Y CB 2.123 40.626 38.460 0.072 0.000 1.215 224 Y HN 0.945 nan 8.280 nan 0.000 0.451 225 G N 2.113 111.031 108.800 0.196 0.000 2.184 225 G HA2 -0.307 3.596 3.960 -0.095 0.000 0.264 225 G HA3 -0.307 3.596 3.960 -0.095 0.000 0.264 225 G C 0.102 175.035 174.900 0.055 0.000 0.975 225 G CA 0.442 45.611 45.100 0.115 0.000 0.642 225 G HN 0.621 nan 8.290 nan 0.000 0.536 226 R N -0.539 119.985 120.500 0.041 0.000 2.508 226 R HA 0.505 4.788 4.340 -0.095 0.000 0.283 226 R C -1.065 175.188 176.300 -0.080 0.000 1.120 226 R CA -0.626 55.463 56.100 -0.018 0.000 0.958 226 R CB 1.706 31.999 30.300 -0.012 0.000 1.215 226 R HN 0.121 nan 8.270 nan 0.000 0.427 227 V N 6.636 126.504 119.914 -0.077 0.000 2.368 227 V HA 0.306 4.369 4.120 -0.095 0.000 0.266 227 V C -2.037 173.978 176.094 -0.130 0.000 1.045 227 V CA -1.942 60.293 62.300 -0.108 0.000 0.899 227 V CB 1.248 33.039 31.823 -0.053 0.000 1.006 227 V HN 0.718 nan 8.190 nan 0.000 0.470 228 P HA 0.092 nan 4.420 nan 0.000 0.266 228 P C -0.020 177.234 177.300 -0.078 0.000 1.195 228 P CA 0.059 63.055 63.100 -0.173 0.000 0.768 228 P CB 0.471 32.014 31.700 -0.261 0.000 0.838 229 A N 3.547 126.345 122.820 -0.036 0.000 2.598 229 A HA 0.315 4.578 4.320 -0.095 0.000 0.239 229 A C 1.600 179.179 177.584 -0.008 0.000 1.032 229 A CA 0.873 52.907 52.037 -0.006 0.000 0.760 229 A CB -1.527 17.478 19.000 0.009 0.000 0.946 229 A HN 0.931 nan 8.150 nan 0.000 0.512 230 G N 2.246 111.049 108.800 0.005 0.000 2.153 230 G HA2 -0.217 3.686 3.960 -0.095 0.000 0.252 230 G HA3 -0.217 3.686 3.960 -0.095 0.000 0.252 230 G C 0.438 175.338 174.900 -0.001 0.000 0.994 230 G CA 0.482 45.587 45.100 0.007 0.000 0.698 230 G HN 1.269 nan 8.290 nan 0.000 0.521 231 S N -0.654 115.040 115.700 -0.010 0.000 2.549 231 S HA 0.454 4.867 4.470 -0.095 0.000 0.279 231 S C 0.593 175.193 174.600 -0.000 0.000 1.321 231 S CA -0.211 57.979 58.200 -0.016 0.000 1.054 231 S CB 1.910 65.087 63.200 -0.037 0.000 0.899 231 S HN 0.609 nan 8.310 nan 0.000 0.497 232 V N 4.579 124.492 119.914 -0.003 0.000 2.394 232 V HA 0.460 4.523 4.120 -0.095 0.000 0.282 232 V C -0.228 175.868 176.094 0.002 0.000 1.031 232 V CA -0.514 61.789 62.300 0.005 0.000 0.881 232 V CB 1.399 33.221 31.823 -0.003 0.000 0.982 232 V HN 0.642 nan 8.190 nan 0.000 0.451 233 V N 5.814 125.735 119.914 0.011 0.000 2.531 233 V HA 0.697 4.760 4.120 -0.095 0.000 0.301 233 V C -0.224 175.869 176.094 -0.002 0.000 1.034 233 V CA -0.533 61.767 62.300 0.001 0.000 0.865 233 V CB 1.998 33.821 31.823 -0.000 0.000 0.995 233 V HN 0.782 nan 8.190 nan 0.000 0.424 234 V N 1.505 121.410 119.914 -0.016 0.000 3.155 234 V HA 0.780 4.843 4.120 -0.095 0.000 0.313 234 V C 0.007 176.063 176.094 -0.064 0.000 1.162 234 V CA -0.650 61.634 62.300 -0.028 0.000 1.048 234 V CB 2.167 33.980 31.823 -0.018 0.000 1.092 234 V HN 0.670 nan 8.190 nan 0.000 0.447 235 S N 0.279 115.936 115.700 -0.072 0.000 2.592 235 S HA 0.830 5.243 4.470 -0.095 0.000 0.271 235 S C 0.304 174.800 174.600 -0.174 0.000 1.326 235 S CA 0.446 58.553 58.200 -0.154 0.000 1.024 235 S CB 0.968 64.172 63.200 0.007 0.000 0.921 235 S HN 1.596 nan 8.310 nan 0.000 0.527 236 G N 1.459 110.066 108.800 -0.321 0.000 2.634 236 G HA2 0.498 4.400 3.960 -0.095 0.000 0.309 236 G HA3 0.498 4.400 3.960 -0.095 0.000 0.309 236 G C -1.754 172.997 174.900 -0.247 0.000 1.299 236 G CA -0.732 44.248 45.100 -0.200 0.000 0.798 236 G HN 0.623 nan 8.290 nan 0.000 0.490 237 N N -1.119 117.487 118.700 -0.157 0.000 2.416 237 N HA 0.574 5.257 4.740 -0.095 0.000 0.276 237 N C -1.533 173.877 175.510 -0.166 0.000 1.261 237 N CA -0.668 52.303 53.050 -0.133 0.000 0.790 237 N CB 2.732 41.184 38.487 -0.057 0.000 1.554 237 N HN 0.240 nan 8.380 nan 0.000 0.481 238 L N 2.411 123.532 121.223 -0.171 0.000 2.333 238 L HA 0.546 4.829 4.340 -0.095 0.000 0.280 238 L C -2.244 174.506 176.870 -0.200 0.000 1.004 238 L CA -1.714 52.987 54.840 -0.232 0.000 0.820 238 L CB 2.118 44.017 42.059 -0.267 0.000 1.247 238 L HN 0.313 nan 8.230 nan 0.000 0.416 239 P HA 0.143 nan 4.420 nan 0.000 0.277 239 P C -0.526 176.591 177.300 -0.305 0.000 1.240 239 P CA -0.460 62.493 63.100 -0.244 0.000 0.798 239 P CB 1.311 32.901 31.700 -0.184 0.000 0.979 240 S N 0.064 115.471 115.700 -0.490 0.000 2.589 240 S HA 0.297 4.710 4.470 -0.095 0.000 0.265 240 S C 1.752 176.211 174.600 -0.236 0.000 1.342 240 S CA 0.254 58.167 58.200 -0.479 0.000 1.005 240 S CB 0.070 62.700 63.200 -0.950 0.000 0.909 240 S HN 0.580 nan 8.310 nan 0.000 0.555 241 K N 1.316 121.635 120.400 -0.136 0.000 2.034 241 K HA -0.217 4.046 4.320 -0.095 0.000 0.214 241 K C 1.593 178.153 176.600 -0.066 0.000 1.051 241 K CA 2.228 58.470 56.287 -0.076 0.000 0.931 241 K CB -1.785 30.695 32.500 -0.034 0.000 0.715 241 K HN 0.978 nan 8.250 nan 0.000 0.446 242 D N -2.228 118.140 120.400 -0.052 0.000 2.349 242 D HA 0.136 4.719 4.640 -0.095 0.000 0.215 242 D C 1.252 177.528 176.300 -0.040 0.000 1.016 242 D CA 1.121 55.106 54.000 -0.026 0.000 0.870 242 D CB -0.174 40.632 40.800 0.010 0.000 0.917 242 D HN 0.891 nan 8.370 nan 0.000 0.524 243 G N 0.311 109.056 108.800 -0.093 0.000 2.143 243 G HA2 -0.357 3.546 3.960 -0.095 0.000 0.249 243 G HA3 -0.357 3.546 3.960 -0.095 0.000 0.249 243 G C 1.015 175.881 174.900 -0.056 0.000 0.981 243 G CA 0.728 45.769 45.100 -0.098 0.000 0.665 243 G HN 0.443 nan 8.290 nan 0.000 0.528 244 S N -0.863 114.835 115.700 -0.004 0.000 2.402 244 S HA 0.262 4.675 4.470 -0.095 0.000 0.229 244 S C 0.856 175.571 174.600 0.192 0.000 1.021 244 S CA 1.986 60.254 58.200 0.114 0.000 0.974 244 S CB -0.150 63.179 63.200 0.214 0.000 0.800 244 S HN 1.632 nan 8.310 nan 0.000 0.484 245 Y N -0.917 119.382 120.300 -0.002 0.000 2.764 245 Y HA 0.695 5.188 4.550 -0.096 0.000 0.331 245 Y C -0.844 175.054 175.900 -0.003 0.000 1.280 245 Y CA -1.206 56.895 58.100 0.001 0.000 1.065 245 Y CB 0.706 39.170 38.460 0.006 0.000 1.319 245 Y HN -0.020 nan 8.280 nan 0.000 0.453 246 S N 0.979 116.650 115.700 -0.049 0.000 2.588 246 S HA 0.889 5.302 4.470 -0.095 0.000 0.275 246 S C -1.789 172.871 174.600 0.099 0.000 1.130 246 S CA -0.872 57.258 58.200 -0.117 0.000 0.855 246 S CB 1.987 65.139 63.200 -0.080 0.000 1.116 246 S HN 0.873 nan 8.310 nan 0.000 0.472 247 L N 1.189 122.449 121.223 0.062 0.000 2.333 247 L HA 0.555 4.838 4.340 -0.095 0.000 0.263 247 L C -0.884 176.058 176.870 0.121 0.000 1.014 247 L CA -1.193 53.739 54.840 0.154 0.000 0.820 247 L CB 1.531 43.701 42.059 0.184 0.000 1.352 247 L HN 0.866 nan 8.230 nan 0.000 0.421 248 Y N 1.680 122.022 120.300 0.069 0.000 2.597 248 Y HA 0.287 4.780 4.550 -0.096 0.000 0.336 248 Y C 0.201 176.134 175.900 0.055 0.000 1.216 248 Y CA -0.171 57.972 58.100 0.072 0.000 1.463 248 Y CB 0.684 39.209 38.460 0.108 0.000 1.303 248 Y HN 0.743 nan 8.280 nan 0.000 0.576 249 C N 3.364 122.331 119.300 -0.555 0.000 3.323 249 C HA 0.949 5.352 4.460 -0.095 0.000 0.324 249 C C -0.413 174.240 174.990 -0.562 0.000 1.428 249 C CA -0.806 57.984 59.018 -0.381 0.000 1.368 249 C CB 0.777 28.409 27.740 -0.181 0.000 1.731 249 C HN 1.158 nan 8.230 nan 0.000 0.455 250 A N 0.500 123.195 122.820 -0.209 0.000 2.304 250 A HA 0.783 5.046 4.320 -0.095 0.000 0.301 250 A C -0.658 176.900 177.584 -0.043 0.000 1.132 250 A CA -0.423 51.543 52.037 -0.119 0.000 0.819 250 A CB 0.535 19.520 19.000 -0.024 0.000 1.094 250 A HN 1.568 nan 8.150 nan 0.000 0.492 251 V N 3.430 123.328 119.914 -0.027 0.000 2.525 251 V HA 0.267 4.330 4.120 -0.095 0.000 0.299 251 V C -0.292 175.805 176.094 0.004 0.000 1.034 251 V CA -0.195 62.125 62.300 0.033 0.000 0.863 251 V CB 1.495 33.352 31.823 0.057 0.000 0.999 251 V HN 0.765 nan 8.190 nan 0.000 0.423 252 I N 5.446 126.012 120.570 -0.005 0.000 2.406 252 I HA 0.073 4.186 4.170 -0.095 0.000 0.293 252 I C 1.169 177.267 176.117 -0.031 0.000 1.101 252 I CA 0.122 61.410 61.300 -0.019 0.000 1.334 252 I CB 1.216 39.206 38.000 -0.017 0.000 1.421 252 I HN 0.664 nan 8.210 nan 0.000 0.513 253 V N 3.226 123.129 119.914 -0.019 0.000 3.660 253 V HA 0.246 4.309 4.120 -0.095 0.000 0.276 253 V C 0.438 176.520 176.094 -0.020 0.000 1.317 253 V CA 0.371 62.660 62.300 -0.017 0.000 1.097 253 V CB -0.987 30.830 31.823 -0.009 0.000 0.863 253 V HN 0.846 nan 8.190 nan 0.000 0.438 254 K N -0.508 119.880 120.400 -0.020 0.000 2.642 254 K HA 0.627 4.890 4.320 -0.095 0.000 0.290 254 K C -1.865 174.725 176.600 -0.017 0.000 1.006 254 K CA -1.059 55.216 56.287 -0.020 0.000 0.869 254 K CB 1.298 33.788 32.500 -0.017 0.000 1.499 254 K HN -0.068 nan 8.250 nan 0.000 0.403 255 K N 1.263 121.654 120.400 -0.016 0.000 2.358 255 K HA 0.431 4.694 4.320 -0.095 0.000 0.260 255 K C -0.850 175.744 176.600 -0.010 0.000 0.956 255 K CA -0.702 55.577 56.287 -0.013 0.000 0.834 255 K CB 1.951 34.443 32.500 -0.013 0.000 1.102 255 K HN 0.575 nan 8.250 nan 0.000 0.431 256 V N -0.540 119.370 119.914 -0.007 0.000 2.864 256 V HA 0.441 4.503 4.120 -0.095 0.000 0.314 256 V C 0.703 176.796 176.094 -0.000 0.000 1.073 256 V CA -0.682 61.615 62.300 -0.004 0.000 0.956 256 V CB 1.848 33.668 31.823 -0.005 0.000 1.023 256 V HN 0.803 nan 8.190 nan 0.000 0.435 257 D N 3.275 123.675 120.400 0.000 0.000 2.137 257 D HA 0.113 4.696 4.640 -0.095 0.000 0.193 257 D C 0.729 177.034 176.300 0.008 0.000 0.993 257 D CA 1.961 55.963 54.000 0.003 0.000 0.846 257 D CB 0.012 40.814 40.800 0.002 0.000 0.990 257 D HN 1.430 nan 8.370 nan 0.000 0.448 266 I N 2.287 122.757 120.570 -0.167 0.000 2.226 266 I HA -0.086 4.027 4.170 -0.095 0.000 0.245 266 I C 2.215 178.216 176.117 -0.193 0.000 1.100 266 I CA 1.079 62.229 61.300 -0.250 0.000 1.374 266 I CB -0.969 36.700 38.000 -0.552 0.000 1.057 266 I HN 0.093 nan 8.210 nan 0.000 0.413 267 N N 1.008 119.610 118.700 -0.163 0.000 2.223 267 N HA -0.170 4.513 4.740 -0.095 0.000 0.185 267 N C 1.693 177.159 175.510 -0.074 0.000 1.016 267 N CA 1.016 53.999 53.050 -0.112 0.000 0.863 267 N CB -0.180 38.256 38.487 -0.084 0.000 0.983 267 N HN 0.531 nan 8.380 nan 0.000 0.429 268 E N 0.436 120.596 120.200 -0.066 0.000 2.072 268 E HA -0.098 4.195 4.350 -0.095 0.000 0.191 268 E C 1.744 178.317 176.600 -0.045 0.000 0.985 268 E CA 0.564 56.936 56.400 -0.046 0.000 0.801 268 E CB -0.095 29.582 29.700 -0.039 0.000 0.750 268 E HN 0.118 nan 8.360 nan 0.000 0.452 269 L N 0.653 121.843 121.223 -0.056 0.000 2.079 269 L HA -0.199 4.084 4.340 -0.095 0.000 0.210 269 L C 2.201 179.046 176.870 -0.042 0.000 1.081 269 L CA 1.532 56.343 54.840 -0.047 0.000 0.752 269 L CB -0.414 41.612 42.059 -0.056 0.000 0.896 269 L HN 0.153 nan 8.230 nan 0.000 0.433 270 L N -1.963 119.228 121.223 -0.052 0.000 2.221 270 L HA -0.016 4.267 4.340 -0.095 0.000 0.202 270 L C 2.387 179.241 176.870 -0.026 0.000 1.074 270 L CA 0.310 55.128 54.840 -0.037 0.000 0.795 270 L CB -0.363 41.669 42.059 -0.045 0.000 0.960 270 L HN 0.063 nan 8.230 nan 0.000 0.458 271 R N 0.037 120.518 120.500 -0.030 0.000 2.371 271 R HA -0.084 4.199 4.340 -0.095 0.000 0.226 271 R C -0.035 176.256 176.300 -0.016 0.000 1.132 271 R CA 0.726 56.813 56.100 -0.021 0.000 1.027 271 R CB -0.510 29.776 30.300 -0.022 0.000 0.848 271 R HN 0.304 nan 8.270 nan 0.000 0.479 272 T N 0.899 115.443 114.554 -0.017 0.000 3.005 272 T HA 0.367 4.660 4.350 -0.095 0.000 0.323 272 T C 0.109 174.803 174.700 -0.010 0.000 1.131 272 T CA -0.141 61.951 62.100 -0.013 0.000 0.977 272 T CB 0.666 69.525 68.868 -0.014 0.000 1.055 272 T HN 0.025 nan 8.240 nan 0.000 0.562 273 I N 3.305 123.871 120.570 -0.007 0.000 2.406 273 I HA 0.437 4.550 4.170 -0.095 0.000 0.290 273 I C -0.753 175.362 176.117 -0.002 0.000 0.999 273 I CA -0.657 60.641 61.300 -0.004 0.000 1.124 273 I CB 1.851 39.849 38.000 -0.003 0.000 1.289 273 I HN 0.571 nan 8.210 nan 0.000 0.441 274 D N 0.000 120.400 120.400 -0.000 0.000 6.856 274 D HA 0.000 4.583 4.640 -0.095 0.000 0.175 274 D CA 0.000 54.001 54.000 0.002 0.000 0.868 274 D CB 0.000 40.800 40.800 0.001 0.000 0.688 274 D HN 0.000 nan 8.370 nan 0.000 0.683