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 2xk2_1_A DATA FIRST_RESID 12 DATA SEQUENCE MEEEEVETFA FQAEIAQLMS LIINTFYSNK EIFLRELISN SSDALDKIRY DATA SEQUENCE ESLTDPSKLD SGKELHINLI PNKQDRTLTI VDTGIGMTKA DLINNLGTIA DATA SEQUENCE KSGTKAFMEA LQAGADISMI GQFGVGFYSA YLVAEKVTVI TKHNDDEQYA DATA SEQUENCE WESSAGGSFT VRTDTGEPMG RGTKVILHLK EDQTEYLEER RIKEIVKKHS DATA SEQUENCE QFIGYPITLF VEK 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 12 M HA 0.000 nan 4.480 nan 0.000 0.227 12 M C 0.000 176.302 176.300 0.004 0.000 1.140 12 M CA 0.000 55.302 55.300 0.003 0.000 0.988 12 M CB 0.000 32.601 32.600 0.002 0.000 1.302 13 E N 3.196 123.399 120.200 0.005 0.000 2.266 13 E HA 0.331 4.668 4.350 -0.022 0.000 0.277 13 E C -1.183 175.420 176.600 0.006 0.000 1.018 13 E CA -0.456 55.948 56.400 0.006 0.000 0.840 13 E CB 2.018 31.722 29.700 0.008 0.000 1.082 13 E HN 0.613 nan 8.360 nan 0.000 0.395 14 E N 2.330 122.534 120.200 0.007 0.000 2.199 14 E HA 0.214 4.551 4.350 -0.022 0.000 0.265 14 E C -1.189 175.418 176.600 0.012 0.000 0.882 14 E CA -0.315 56.089 56.400 0.007 0.000 0.759 14 E CB 1.183 30.886 29.700 0.005 0.000 1.148 14 E HN 0.407 nan 8.360 nan 0.000 0.412 15 E N 2.976 123.184 120.200 0.013 0.000 2.272 15 E HA 0.178 4.514 4.350 -0.022 0.000 0.269 15 E C -0.985 175.627 176.600 0.021 0.000 0.877 15 E CA -0.682 55.731 56.400 0.022 0.000 0.755 15 E CB 2.529 32.245 29.700 0.027 0.000 1.192 15 E HN 0.459 nan 8.360 nan 0.000 0.422 16 E N 2.304 122.522 120.200 0.030 0.000 2.331 16 E HA 0.334 4.670 4.350 -0.022 0.000 0.272 16 E C -1.140 175.481 176.600 0.036 0.000 1.036 16 E CA -0.470 55.946 56.400 0.026 0.000 0.864 16 E CB 1.058 30.778 29.700 0.033 0.000 1.035 16 E HN 0.159 nan 8.360 nan 0.000 0.408 17 V N 3.580 123.500 119.914 0.010 0.000 2.876 17 V HA 0.373 4.480 4.120 -0.022 0.000 0.312 17 V C -0.907 175.160 176.094 -0.045 0.000 1.085 17 V CA -0.844 61.459 62.300 0.005 0.000 0.945 17 V CB 2.049 33.864 31.823 -0.014 0.000 1.017 17 V HN 0.757 nan 8.190 nan 0.000 0.428 18 E N 1.219 121.389 120.200 -0.050 0.000 2.224 18 E HA 0.543 4.880 4.350 -0.022 0.000 0.265 18 E C -1.231 175.140 176.600 -0.383 0.000 0.878 18 E CA -0.638 55.620 56.400 -0.238 0.000 0.759 18 E CB 2.303 31.882 29.700 -0.203 0.000 1.164 18 E HN 0.657 nan 8.360 nan 0.000 0.414 19 T N 2.918 117.128 114.554 -0.573 0.000 2.767 19 T HA 0.482 4.819 4.350 -0.022 0.000 0.284 19 T C -0.751 173.412 174.700 -0.895 0.000 0.973 19 T CA -0.397 61.381 62.100 -0.538 0.000 0.996 19 T CB 0.203 68.872 68.868 -0.331 0.000 0.927 19 T HN 0.204 nan 8.240 nan 0.000 0.456 20 F N 1.272 120.786 119.950 -0.725 0.000 2.532 20 F HA 0.654 5.171 4.527 -0.016 0.000 0.321 20 F C 0.466 175.807 175.800 -0.765 0.000 1.089 20 F CA -1.282 56.209 58.000 -0.849 0.000 0.926 20 F CB 1.382 39.509 39.000 -1.456 0.000 1.168 20 F HN 0.599 nan 8.300 nan 0.000 0.459 21 A N 2.741 125.421 122.820 -0.234 0.000 2.363 21 A HA 0.565 4.871 4.320 -0.022 0.000 0.270 21 A C -0.764 176.835 177.584 0.025 0.000 1.121 21 A CA -0.346 51.633 52.037 -0.098 0.000 0.800 21 A CB -0.070 18.922 19.000 -0.014 0.000 1.052 21 A HN 0.550 nan 8.150 nan 0.000 0.493 22 F N 1.236 121.303 119.950 0.194 0.000 2.506 22 F HA 0.098 4.609 4.527 -0.027 0.000 0.351 22 F C 1.428 177.314 175.800 0.143 0.000 1.136 22 F CA 0.729 58.885 58.000 0.260 0.000 1.298 22 F CB 0.626 39.739 39.000 0.188 0.000 1.145 22 F HN 0.617 nan 8.300 nan 0.000 0.593 23 Q N 2.587 122.599 119.800 0.354 0.000 2.349 23 Q HA 0.045 4.371 4.340 -0.022 0.000 0.287 23 Q C 1.086 177.170 176.000 0.141 0.000 1.044 23 Q CA 0.366 56.286 55.803 0.195 0.000 0.918 23 Q CB 1.170 30.004 28.738 0.160 0.000 1.242 23 Q HN 0.926 nan 8.270 nan 0.000 0.405 24 A N 5.045 127.922 122.820 0.094 0.000 1.909 24 A HA -0.309 3.998 4.320 -0.022 0.000 0.221 24 A C 1.652 179.252 177.584 0.026 0.000 1.223 24 A CA 2.443 54.515 52.037 0.058 0.000 0.658 24 A CB -0.505 18.520 19.000 0.042 0.000 0.831 24 A HN 0.885 nan 8.150 nan 0.000 0.462 25 E N -0.608 119.604 120.200 0.019 0.000 2.208 25 E HA -0.055 4.282 4.350 -0.022 0.000 0.193 25 E C 1.846 178.408 176.600 -0.062 0.000 0.988 25 E CA 0.715 57.109 56.400 -0.010 0.000 0.828 25 E CB -0.146 29.558 29.700 0.008 0.000 0.763 25 E HN 0.579 nan 8.360 nan 0.000 0.478 26 I N 0.937 121.464 120.570 -0.072 0.000 2.179 26 I HA -0.207 3.950 4.170 -0.022 0.000 0.242 26 I C 2.257 178.177 176.117 -0.328 0.000 1.088 26 I CA 1.338 62.490 61.300 -0.247 0.000 1.357 26 I CB -1.495 36.379 38.000 -0.210 0.000 1.051 26 I HN 0.070 nan 8.210 nan 0.000 0.409 27 A N 0.201 122.928 122.820 -0.156 0.000 1.908 27 A HA -0.254 4.052 4.320 -0.022 0.000 0.218 27 A C 2.265 179.764 177.584 -0.141 0.000 1.181 27 A CA 1.633 53.581 52.037 -0.150 0.000 0.627 27 A CB -0.688 18.329 19.000 0.028 0.000 0.818 27 A HN 0.531 nan 8.150 nan 0.000 0.445 28 Q N -1.183 118.561 119.800 -0.093 0.000 2.084 28 Q HA -0.152 4.175 4.340 -0.022 0.000 0.202 28 Q C 2.105 178.049 176.000 -0.094 0.000 0.978 28 Q CA 1.418 57.177 55.803 -0.073 0.000 0.844 28 Q CB -0.353 28.357 28.738 -0.047 0.000 0.898 28 Q HN 0.613 nan 8.270 nan 0.000 0.426 29 L N 0.319 121.466 121.223 -0.126 0.000 2.017 29 L HA -0.172 4.155 4.340 -0.022 0.000 0.208 29 L C 2.036 178.830 176.870 -0.128 0.000 1.073 29 L CA 1.785 56.558 54.840 -0.111 0.000 0.745 29 L CB -0.467 41.520 42.059 -0.120 0.000 0.894 29 L HN 0.241 nan 8.230 nan 0.000 0.432 30 M N -0.924 118.526 119.600 -0.249 0.000 2.080 30 M HA -0.236 4.231 4.480 -0.022 0.000 0.260 30 M C 2.218 178.437 176.300 -0.136 0.000 1.068 30 M CA 2.204 57.342 55.300 -0.270 0.000 1.109 30 M CB -0.482 31.813 32.600 -0.509 0.000 1.342 30 M HN 0.323 nan 8.290 nan 0.000 0.405 31 S N 0.712 116.347 115.700 -0.108 0.000 2.382 31 S HA -0.096 4.360 4.470 -0.022 0.000 0.228 31 S C 1.849 176.447 174.600 -0.003 0.000 1.027 31 S CA 0.972 59.145 58.200 -0.045 0.000 0.991 31 S CB -0.403 62.774 63.200 -0.038 0.000 0.823 31 S HN 0.425 nan 8.310 nan 0.000 0.469 32 L N 0.896 122.118 121.223 -0.002 0.000 2.046 32 L HA -0.085 4.242 4.340 -0.022 0.000 0.208 32 L C 2.116 179.086 176.870 0.167 0.000 1.077 32 L CA 1.316 56.185 54.840 0.047 0.000 0.747 32 L CB -0.343 41.724 42.059 0.012 0.000 0.896 32 L HN 0.333 nan 8.230 nan 0.000 0.432 33 I N -0.120 120.538 120.570 0.147 0.000 2.142 33 I HA -0.364 3.793 4.170 -0.022 0.000 0.240 33 I C 2.349 178.615 176.117 0.249 0.000 1.078 33 I CA 1.594 63.034 61.300 0.233 0.000 1.343 33 I CB -0.152 37.925 38.000 0.128 0.000 1.046 33 I HN 0.184 nan 8.210 nan 0.000 0.405 34 I N 0.512 121.167 120.570 0.141 0.000 2.394 34 I HA -0.244 3.912 4.170 -0.022 0.000 0.251 34 I C 1.560 177.725 176.117 0.079 0.000 1.136 34 I CA 1.246 62.615 61.300 0.115 0.000 1.425 34 I CB -0.370 37.681 38.000 0.086 0.000 1.079 34 I HN 0.314 nan 8.210 nan 0.000 0.425 35 N N -0.130 118.602 118.700 0.053 0.000 2.236 35 N HA 0.102 4.829 4.740 -0.022 0.000 0.196 35 N C -0.025 175.468 175.510 -0.028 0.000 1.114 35 N CA 0.312 53.372 53.050 0.018 0.000 0.859 35 N CB 0.771 39.264 38.487 0.010 0.000 0.982 35 N HN 0.208 nan 8.380 nan 0.000 0.493 36 T N 0.481 114.979 114.554 -0.093 0.000 2.888 36 T HA 0.302 4.638 4.350 -0.022 0.000 0.284 36 T C -0.559 173.877 174.700 -0.441 0.000 1.017 36 T CA -0.561 61.358 62.100 -0.302 0.000 1.022 36 T CB 1.684 70.238 68.868 -0.523 0.000 1.013 36 T HN -0.030 nan 8.240 nan 0.000 0.465 37 F N 3.234 122.920 119.950 -0.439 0.000 2.456 37 F HA 0.510 5.026 4.527 -0.019 0.000 0.358 37 F C -1.277 174.237 175.800 -0.476 0.000 1.095 37 F CA -0.405 57.407 58.000 -0.313 0.000 1.216 37 F CB 0.260 39.169 39.000 -0.152 0.000 1.125 37 F HN 0.455 nan 8.300 nan 0.000 0.549 38 Y N 3.356 123.108 120.300 -0.914 0.000 2.457 38 Y HA 0.382 4.922 4.550 -0.016 0.000 0.343 38 Y C 0.205 175.590 175.900 -0.859 0.000 0.994 38 Y CA -0.934 56.813 58.100 -0.588 0.000 1.031 38 Y CB 1.822 40.123 38.460 -0.266 0.000 1.246 38 Y HN 0.488 nan 8.280 nan 0.000 0.449 39 S N 1.088 116.644 115.700 -0.239 0.000 2.661 39 S HA 0.155 4.612 4.470 -0.022 0.000 0.265 39 S C 0.343 174.943 174.600 -0.001 0.000 1.225 39 S CA -0.399 57.764 58.200 -0.063 0.000 0.986 39 S CB 0.182 63.468 63.200 0.144 0.000 1.008 39 S HN 0.838 nan 8.310 nan 0.000 0.565 40 N N -0.012 118.720 118.700 0.053 0.000 2.735 40 N HA -0.154 4.573 4.740 -0.022 0.000 0.248 40 N C 0.339 175.854 175.510 0.009 0.000 1.083 40 N CA 0.661 53.740 53.050 0.049 0.000 0.703 40 N CB -0.995 37.520 38.487 0.047 0.000 1.005 40 N HN 0.559 nan 8.380 nan 0.000 0.550 41 K N 0.156 120.576 120.400 0.034 0.000 2.283 41 K HA -0.139 4.168 4.320 -0.022 0.000 0.202 41 K C 1.619 178.225 176.600 0.009 0.000 1.048 41 K CA 1.347 57.646 56.287 0.021 0.000 0.948 41 K CB -0.052 32.475 32.500 0.045 0.000 0.742 41 K HN 0.655 nan 8.250 nan 0.000 0.458 42 E N 1.625 121.832 120.200 0.011 0.000 2.273 42 E HA -0.229 4.108 4.350 -0.022 0.000 0.198 42 E C 1.753 178.068 176.600 -0.475 0.000 1.002 42 E CA 1.311 57.617 56.400 -0.156 0.000 0.828 42 E CB -0.738 29.011 29.700 0.082 0.000 0.747 42 E HN 0.447 nan 8.360 nan 0.000 0.491 43 I N 0.511 120.850 120.570 -0.385 0.000 2.657 43 I HA -0.179 3.978 4.170 -0.022 0.000 0.261 43 I C 2.276 178.142 176.117 -0.418 0.000 1.212 43 I CA 0.890 61.904 61.300 -0.477 0.000 1.453 43 I CB -1.140 36.647 38.000 -0.354 0.000 1.092 43 I HN 0.204 nan 8.210 nan 0.000 0.452 44 F N 0.686 120.455 119.950 -0.302 0.000 2.120 44 F HA -0.206 4.306 4.527 -0.025 0.000 0.300 44 F C 2.131 177.777 175.800 -0.257 0.000 1.095 44 F CA 1.699 59.527 58.000 -0.287 0.000 1.249 44 F CB -1.143 37.656 39.000 -0.335 0.000 0.995 44 F HN 0.151 nan 8.300 nan 0.000 0.480 45 L N 0.598 120.825 121.223 -1.660 0.000 2.046 45 L HA -0.183 4.144 4.340 -0.022 0.000 0.208 45 L C 2.931 179.531 176.870 -0.449 0.000 1.077 45 L CA 1.758 55.984 54.840 -1.023 0.000 0.747 45 L CB -0.552 40.899 42.059 -1.013 0.000 0.896 45 L HN 0.340 nan 8.230 nan 0.000 0.432 46 R N -0.279 119.974 120.500 -0.411 0.000 2.081 46 R HA -0.195 4.131 4.340 -0.022 0.000 0.235 46 R C 2.016 178.222 176.300 -0.157 0.000 1.131 46 R CA 1.461 57.425 56.100 -0.226 0.000 0.960 46 R CB -0.017 30.150 30.300 -0.221 0.000 0.856 46 R HN 0.362 nan 8.270 nan 0.000 0.436 47 E N 0.817 120.914 120.200 -0.172 0.000 2.077 47 E HA -0.167 4.169 4.350 -0.022 0.000 0.193 47 E C 2.123 178.677 176.600 -0.077 0.000 0.989 47 E CA 1.134 57.469 56.400 -0.108 0.000 0.800 47 E CB -0.239 29.396 29.700 -0.107 0.000 0.746 47 E HN 0.422 nan 8.360 nan 0.000 0.452 48 L N 0.201 121.373 121.223 -0.086 0.000 2.109 48 L HA -0.065 4.262 4.340 -0.022 0.000 0.207 48 L C 2.538 179.383 176.870 -0.043 0.000 1.086 48 L CA 0.695 55.507 54.840 -0.046 0.000 0.760 48 L CB -0.387 41.656 42.059 -0.027 0.000 0.910 48 L HN 0.052 nan 8.230 nan 0.000 0.437 49 I N -0.517 120.015 120.570 -0.064 0.000 2.315 49 I HA -0.233 3.923 4.170 -0.022 0.000 0.248 49 I C 2.578 178.688 176.117 -0.012 0.000 1.117 49 I CA 0.988 62.265 61.300 -0.038 0.000 1.404 49 I CB -0.187 37.783 38.000 -0.050 0.000 1.071 49 I HN 0.170 nan 8.210 nan 0.000 0.419 50 S N 0.968 116.657 115.700 -0.018 0.000 2.382 50 S HA -0.157 4.300 4.470 -0.022 0.000 0.228 50 S C 1.737 176.339 174.600 0.003 0.000 1.027 50 S CA 1.314 59.517 58.200 0.005 0.000 0.991 50 S CB -0.394 62.802 63.200 -0.007 0.000 0.823 50 S HN 0.451 nan 8.310 nan 0.000 0.469 51 N N 1.617 120.308 118.700 -0.014 0.000 2.120 51 N HA -0.005 4.722 4.740 -0.022 0.000 0.188 51 N C 1.842 177.335 175.510 -0.027 0.000 1.024 51 N CA 1.220 54.257 53.050 -0.021 0.000 0.852 51 N CB -0.614 37.859 38.487 -0.022 0.000 1.003 51 N HN 0.276 nan 8.380 nan 0.000 0.424 52 S N 0.025 115.709 115.700 -0.027 0.000 2.368 52 S HA -0.096 4.361 4.470 -0.022 0.000 0.224 52 S C 2.067 176.633 174.600 -0.058 0.000 1.029 52 S CA 1.032 59.203 58.200 -0.047 0.000 0.988 52 S CB -0.383 62.791 63.200 -0.044 0.000 0.838 52 S HN 0.395 nan 8.310 nan 0.000 0.462 53 S N 1.586 117.290 115.700 0.008 0.000 2.370 53 S HA -0.185 4.271 4.470 -0.022 0.000 0.226 53 S C 1.439 176.084 174.600 0.075 0.000 1.033 53 S CA 1.504 59.761 58.200 0.094 0.000 1.011 53 S CB -0.556 62.758 63.200 0.190 0.000 0.852 53 S HN 0.388 nan 8.310 nan 0.000 0.457 54 D N 1.295 121.719 120.400 0.041 0.000 2.144 54 D HA 0.031 4.657 4.640 -0.022 0.000 0.200 54 D C 2.149 178.453 176.300 0.007 0.000 0.978 54 D CA 1.301 55.322 54.000 0.035 0.000 0.833 54 D CB -0.609 40.197 40.800 0.011 0.000 0.961 54 D HN 0.520 nan 8.370 nan 0.000 0.470 55 A N 0.161 122.961 122.820 -0.034 0.000 2.014 55 A HA -0.012 4.294 4.320 -0.022 0.000 0.218 55 A C 2.281 179.810 177.584 -0.092 0.000 1.163 55 A CA 0.546 52.553 52.037 -0.050 0.000 0.652 55 A CB -0.455 18.509 19.000 -0.060 0.000 0.808 55 A HN 0.178 nan 8.150 nan 0.000 0.449 56 L N -0.838 120.271 121.223 -0.189 0.000 2.131 56 L HA -0.095 4.232 4.340 -0.022 0.000 0.206 56 L C 1.928 178.686 176.870 -0.187 0.000 1.087 56 L CA 0.948 55.555 54.840 -0.388 0.000 0.767 56 L CB -0.427 41.036 42.059 -0.992 0.000 0.917 56 L HN 0.225 nan 8.230 nan 0.000 0.441 57 D N 0.441 120.867 120.400 0.045 0.000 2.123 57 D HA -0.183 4.443 4.640 -0.022 0.000 0.196 57 D C 2.156 178.624 176.300 0.279 0.000 0.992 57 D CA 1.216 55.398 54.000 0.303 0.000 0.833 57 D CB -0.006 40.965 40.800 0.286 0.000 0.954 57 D HN 0.204 nan 8.370 nan 0.000 0.455 58 K N -0.023 120.457 120.400 0.133 0.000 2.009 58 K HA -0.151 4.156 4.320 -0.022 0.000 0.210 58 K C 2.147 178.801 176.600 0.090 0.000 1.049 58 K CA 0.735 57.088 56.287 0.109 0.000 0.929 58 K CB -0.233 32.297 32.500 0.050 0.000 0.714 58 K HN 0.066 nan 8.250 nan 0.000 0.440 59 I N 1.417 121.998 120.570 0.018 0.000 2.315 59 I HA -0.228 3.928 4.170 -0.022 0.000 0.248 59 I C 2.356 178.469 176.117 -0.006 0.000 1.117 59 I CA 1.275 62.564 61.300 -0.018 0.000 1.404 59 I CB -0.194 37.764 38.000 -0.070 0.000 1.071 59 I HN 0.055 nan 8.210 nan 0.000 0.419 60 R N -0.826 119.673 120.500 -0.001 0.000 2.091 60 R HA -0.247 4.079 4.340 -0.022 0.000 0.238 60 R C 2.279 178.480 176.300 -0.164 0.000 1.136 60 R CA 2.114 58.170 56.100 -0.073 0.000 0.959 60 R CB -0.524 29.743 30.300 -0.055 0.000 0.856 60 R HN 0.400 nan 8.270 nan 0.000 0.437 61 Y N 0.189 120.505 120.300 0.028 0.000 2.286 61 Y HA -0.057 4.483 4.550 -0.016 0.000 0.293 61 Y C 2.331 178.238 175.900 0.012 0.000 1.124 61 Y CA 1.421 59.534 58.100 0.022 0.000 1.178 61 Y CB -0.058 38.416 38.460 0.024 0.000 1.010 61 Y HN 0.214 nan 8.280 nan 0.000 0.536 62 E N -0.019 120.258 120.200 0.129 0.000 2.110 62 E HA -0.209 4.128 4.350 -0.022 0.000 0.193 62 E C 2.269 178.888 176.600 0.032 0.000 0.988 62 E CA 1.534 57.977 56.400 0.072 0.000 0.804 62 E CB -0.060 29.669 29.700 0.047 0.000 0.745 62 E HN 0.461 nan 8.360 nan 0.000 0.458 63 S N 0.394 116.095 115.700 0.002 0.000 2.423 63 S HA -0.146 4.310 4.470 -0.022 0.000 0.231 63 S C 1.918 176.507 174.600 -0.018 0.000 1.014 63 S CA 0.983 59.173 58.200 -0.017 0.000 0.965 63 S CB -0.421 62.758 63.200 -0.034 0.000 0.785 63 S HN 0.304 nan 8.310 nan 0.000 0.495 64 L N 0.039 121.249 121.223 -0.022 0.000 2.478 64 L HA 0.341 4.667 4.340 -0.022 0.000 0.223 64 L C 1.820 178.695 176.870 0.009 0.000 1.140 64 L CA 0.998 55.828 54.840 -0.018 0.000 0.842 64 L CB -1.657 40.378 42.059 -0.039 0.000 0.953 64 L HN 0.120 nan 8.230 nan 0.000 0.452 65 T N -1.318 113.249 114.554 0.022 0.000 3.033 65 T HA 0.085 4.421 4.350 -0.022 0.000 0.248 65 T C 0.158 174.869 174.700 0.017 0.000 1.040 65 T CA 0.903 63.019 62.100 0.027 0.000 1.133 65 T CB 0.006 68.898 68.868 0.041 0.000 0.895 65 T HN 0.390 nan 8.240 nan 0.000 0.465 66 D N 0.657 121.064 120.400 0.013 0.000 2.381 66 D HA 0.287 4.914 4.640 -0.022 0.000 0.245 66 D C -2.380 173.920 176.300 -0.001 0.000 1.297 66 D CA -2.067 51.938 54.000 0.008 0.000 0.931 66 D CB 1.435 42.243 40.800 0.013 0.000 1.334 66 D HN -0.145 nan 8.370 nan 0.000 0.535 67 P HA -0.164 nan 4.420 nan 0.000 0.218 67 P C 1.332 178.624 177.300 -0.014 0.000 1.146 67 P CA 1.106 64.199 63.100 -0.013 0.000 0.813 67 P CB 0.128 31.821 31.700 -0.012 0.000 0.778 68 S N -0.940 114.754 115.700 -0.009 0.000 2.547 68 S HA -0.066 4.390 4.470 -0.022 0.000 0.235 68 S C 1.523 176.115 174.600 -0.014 0.000 0.980 68 S CA 0.649 58.844 58.200 -0.009 0.000 0.941 68 S CB -0.828 62.370 63.200 -0.004 0.000 0.763 68 S HN 0.205 nan 8.310 nan 0.000 0.532 69 K N 0.466 120.855 120.400 -0.018 0.000 2.486 69 K HA 0.251 4.557 4.320 -0.022 0.000 0.194 69 K C 1.247 177.822 176.600 -0.041 0.000 1.033 69 K CA 0.235 56.504 56.287 -0.031 0.000 1.004 69 K CB -0.071 32.410 32.500 -0.031 0.000 0.798 69 K HN 0.341 nan 8.250 nan 0.000 0.495 70 L N 0.937 122.141 121.223 -0.033 0.000 2.607 70 L HA -0.015 4.311 4.340 -0.022 0.000 0.228 70 L C 0.725 177.578 176.870 -0.028 0.000 1.123 70 L CA 0.690 55.510 54.840 -0.034 0.000 0.890 70 L CB -0.155 41.884 42.059 -0.032 0.000 1.103 70 L HN 0.136 nan 8.230 nan 0.000 0.468 71 D N -0.009 120.376 120.400 -0.024 0.000 2.106 71 D HA -0.163 4.464 4.640 -0.022 0.000 0.191 71 D C 1.213 177.502 176.300 -0.019 0.000 0.997 71 D CA 1.266 55.255 54.000 -0.019 0.000 0.834 71 D CB 0.204 40.995 40.800 -0.014 0.000 0.956 71 D HN -0.021 nan 8.370 nan 0.000 0.448 72 S N -0.843 114.843 115.700 -0.022 0.000 2.790 72 S HA 0.518 4.975 4.470 -0.022 0.000 0.202 72 S C -0.173 174.411 174.600 -0.026 0.000 1.383 72 S CA 0.073 58.260 58.200 -0.021 0.000 1.026 72 S CB -0.230 62.958 63.200 -0.020 0.000 1.253 72 S HN 0.375 nan 8.310 nan 0.000 0.489 73 G N 3.315 112.101 108.800 -0.023 0.000 2.244 73 G HA2 -0.045 3.901 3.960 -0.022 0.000 0.236 73 G HA3 -0.045 3.901 3.960 -0.022 0.000 0.236 73 G C 0.218 175.100 174.900 -0.030 0.000 1.632 73 G CA -0.588 44.499 45.100 -0.022 0.000 1.231 73 G HN 0.486 nan 8.290 nan 0.000 0.635 74 K N -0.148 120.232 120.400 -0.034 0.000 2.099 74 K HA 0.061 4.368 4.320 -0.022 0.000 0.203 74 K C 1.034 177.594 176.600 -0.066 0.000 1.047 74 K CA 0.545 56.805 56.287 -0.045 0.000 0.963 74 K CB 0.233 32.708 32.500 -0.042 0.000 0.759 74 K HN 0.657 nan 8.250 nan 0.000 0.451 75 E N 1.447 121.582 120.200 -0.108 0.000 2.373 75 E HA 0.099 4.435 4.350 -0.022 0.000 0.267 75 E C -0.557 175.945 176.600 -0.164 0.000 1.032 75 E CA 0.104 56.370 56.400 -0.223 0.000 0.889 75 E CB 0.781 30.206 29.700 -0.459 0.000 0.984 75 E HN 0.109 nan 8.360 nan 0.000 0.425 76 L N 5.166 126.322 121.223 -0.112 0.000 2.353 76 L HA 0.369 4.695 4.340 -0.022 0.000 0.270 76 L C -0.509 176.461 176.870 0.168 0.000 1.003 76 L CA -0.706 54.147 54.840 0.023 0.000 0.862 76 L CB 0.176 42.250 42.059 0.024 0.000 1.221 76 L HN 0.634 nan 8.230 nan 0.000 0.430 77 H N 2.603 121.663 119.070 -0.016 0.000 2.918 77 H HA 0.623 5.166 4.556 -0.023 0.000 0.303 77 H C -1.451 173.887 175.328 0.017 0.000 1.380 77 H CA -1.351 54.722 56.048 0.041 0.000 1.134 77 H CB 1.408 31.213 29.762 0.071 0.000 1.842 77 H HN 0.288 nan 8.280 nan 0.000 0.533 78 I N 1.178 121.744 120.570 -0.007 0.000 2.545 78 I HA 0.338 4.495 4.170 -0.022 0.000 0.292 78 I C -0.847 175.225 176.117 -0.074 0.000 1.040 78 I CA -0.788 60.467 61.300 -0.076 0.000 1.068 78 I CB 1.864 39.864 38.000 -0.001 0.000 1.251 78 I HN 0.349 nan 8.210 nan 0.000 0.424 79 N N 6.491 125.158 118.700 -0.055 0.000 2.314 79 N HA 0.613 5.339 4.740 -0.022 0.000 0.294 79 N C -1.248 174.321 175.510 0.099 0.000 1.029 79 N CA -0.482 52.629 53.050 0.102 0.000 0.845 79 N CB 2.469 41.050 38.487 0.157 0.000 1.321 79 N HN 0.406 nan 8.380 nan 0.000 0.481 80 L N 2.559 123.864 121.223 0.136 0.000 2.313 80 L HA 0.609 4.935 4.340 -0.022 0.000 0.283 80 L C -0.280 176.687 176.870 0.162 0.000 1.013 80 L CA -0.585 54.314 54.840 0.099 0.000 0.816 80 L CB 1.254 43.343 42.059 0.050 0.000 1.236 80 L HN 0.373 nan 8.230 nan 0.000 0.419 81 I N 5.006 125.645 120.570 0.115 0.000 2.495 81 I HA 0.314 4.471 4.170 -0.022 0.000 0.277 81 I C -2.363 173.795 176.117 0.068 0.000 1.045 81 I CA -1.685 59.681 61.300 0.110 0.000 1.135 81 I CB 1.596 39.628 38.000 0.053 0.000 1.241 81 I HN 0.306 nan 8.210 nan 0.000 0.469 82 P HA 0.212 nan 4.420 nan 0.000 0.286 82 P C -0.997 176.329 177.300 0.043 0.000 1.261 82 P CA -0.526 62.608 63.100 0.056 0.000 0.821 82 P CB 1.340 33.079 31.700 0.065 0.000 1.013 83 N N 2.274 120.990 118.700 0.027 0.000 2.540 83 N HA 0.099 4.825 4.740 -0.022 0.000 0.275 83 N C 0.520 176.044 175.510 0.022 0.000 1.053 83 N CA -0.321 52.742 53.050 0.022 0.000 0.876 83 N CB 0.960 39.454 38.487 0.012 0.000 1.284 83 N HN 0.080 nan 8.380 nan 0.000 0.518 84 K N 2.047 122.462 120.400 0.025 0.000 2.432 84 K HA 0.015 4.322 4.320 -0.022 0.000 0.196 84 K C 0.793 177.406 176.600 0.022 0.000 1.038 84 K CA 0.742 57.043 56.287 0.023 0.000 0.986 84 K CB 0.482 32.994 32.500 0.020 0.000 0.782 84 K HN 0.556 nan 8.250 nan 0.000 0.485 85 Q N 0.376 120.190 119.800 0.023 0.000 2.123 85 Q HA -0.053 4.273 4.340 -0.022 0.000 0.196 85 Q C 1.444 177.462 176.000 0.030 0.000 0.958 85 Q CA 1.201 57.018 55.803 0.024 0.000 0.841 85 Q CB -0.009 28.742 28.738 0.022 0.000 0.915 85 Q HN 0.125 nan 8.270 nan 0.000 0.455 86 D N -0.281 120.139 120.400 0.032 0.000 2.234 86 D HA 0.052 4.679 4.640 -0.022 0.000 0.205 86 D C -0.218 176.114 176.300 0.053 0.000 0.962 86 D CA 0.283 54.311 54.000 0.046 0.000 0.855 86 D CB 0.255 41.077 40.800 0.038 0.000 0.951 86 D HN 0.040 nan 8.370 nan 0.000 0.500 87 R N -0.335 120.185 120.500 0.035 0.000 3.418 87 R HA -0.131 4.196 4.340 -0.022 0.000 0.274 87 R C -0.657 175.649 176.300 0.010 0.000 1.108 87 R CA 0.866 56.984 56.100 0.030 0.000 0.741 87 R CB -2.382 27.942 30.300 0.041 0.000 1.223 87 R HN 0.338 nan 8.270 nan 0.000 0.434 88 T N -2.456 112.088 114.554 -0.017 0.000 2.908 88 T HA 0.700 5.037 4.350 -0.022 0.000 0.290 88 T C -0.560 174.106 174.700 -0.057 0.000 1.034 88 T CA -1.085 60.961 62.100 -0.090 0.000 1.010 88 T CB 2.368 71.141 68.868 -0.158 0.000 1.068 88 T HN 0.085 nan 8.240 nan 0.000 0.481 89 L N 1.781 122.955 121.223 -0.081 0.000 2.404 89 L HA 0.649 4.975 4.340 -0.022 0.000 0.272 89 L C -0.664 176.183 176.870 -0.038 0.000 0.980 89 L CA -0.101 54.729 54.840 -0.017 0.000 0.836 89 L CB 1.849 43.929 42.059 0.034 0.000 1.238 89 L HN 0.970 nan 8.230 nan 0.000 0.408 90 T N 6.095 120.642 114.554 -0.012 0.000 2.797 90 T HA 0.660 4.996 4.350 -0.022 0.000 0.279 90 T C -0.540 174.166 174.700 0.009 0.000 0.991 90 T CA -0.088 62.001 62.100 -0.019 0.000 0.979 90 T CB 0.990 69.841 68.868 -0.028 0.000 0.943 90 T HN 0.308 nan 8.240 nan 0.000 0.444 91 I N 3.667 124.238 120.570 0.003 0.000 2.355 91 I HA 0.409 4.566 4.170 -0.022 0.000 0.288 91 I C -0.337 175.773 176.117 -0.013 0.000 0.999 91 I CA -0.557 60.745 61.300 0.004 0.000 1.163 91 I CB 1.507 39.510 38.000 0.006 0.000 1.316 91 I HN 0.309 nan 8.210 nan 0.000 0.454 92 V N 5.511 125.410 119.914 -0.025 0.000 2.513 92 V HA 0.659 4.765 4.120 -0.022 0.000 0.299 92 V C -0.645 175.404 176.094 -0.076 0.000 1.035 92 V CA -0.579 61.692 62.300 -0.048 0.000 0.889 92 V CB 1.924 33.708 31.823 -0.065 0.000 0.988 92 V HN 0.868 nan 8.190 nan 0.000 0.440 93 D N 0.972 121.329 120.400 -0.071 0.000 2.523 93 D HA 0.496 5.122 4.640 -0.022 0.000 0.236 93 D C 0.113 176.377 176.300 -0.060 0.000 1.094 93 D CA -0.407 53.543 54.000 -0.083 0.000 0.942 93 D CB 1.963 42.716 40.800 -0.078 0.000 1.447 93 D HN 0.508 nan 8.370 nan 0.000 0.479 94 T N -1.854 112.683 114.554 -0.028 0.000 3.258 94 T HA 0.524 4.860 4.350 -0.022 0.000 0.259 94 T C 0.935 175.607 174.700 -0.047 0.000 0.963 94 T CA -0.467 61.637 62.100 0.007 0.000 0.919 94 T CB -0.369 68.574 68.868 0.125 0.000 1.110 94 T HN 0.550 nan 8.240 nan 0.000 0.550 95 G N 0.928 109.680 108.800 -0.079 0.000 2.529 95 G HA2 0.396 4.343 3.960 -0.022 0.000 0.277 95 G HA3 0.396 4.343 3.960 -0.022 0.000 0.277 95 G C 0.880 175.727 174.900 -0.088 0.000 1.383 95 G CA -0.599 44.439 45.100 -0.103 0.000 1.050 95 G HN 0.432 nan 8.290 nan 0.000 0.526 96 I N -0.280 120.240 120.570 -0.083 0.000 2.454 96 I HA 0.134 4.291 4.170 -0.022 0.000 0.254 96 I C 1.500 177.556 176.117 -0.102 0.000 1.156 96 I CA 1.642 62.876 61.300 -0.110 0.000 1.433 96 I CB -0.488 37.488 38.000 -0.041 0.000 1.082 96 I HN 0.985 nan 8.210 nan 0.000 0.432 97 G N 0.826 109.618 108.800 -0.014 0.000 2.796 97 G HA2 -0.268 3.678 3.960 -0.022 0.000 0.226 97 G HA3 -0.268 3.678 3.960 -0.022 0.000 0.226 97 G C -0.436 174.560 174.900 0.161 0.000 1.381 97 G CA -0.114 45.014 45.100 0.047 0.000 0.867 97 G HN 0.264 nan 8.290 nan 0.000 0.552 98 M N 1.086 120.776 119.600 0.150 0.000 2.393 98 M HA 0.456 4.922 4.480 -0.022 0.000 0.299 98 M C 0.844 177.212 176.300 0.113 0.000 1.103 98 M CA -0.376 54.982 55.300 0.096 0.000 0.910 98 M CB 2.467 35.051 32.600 -0.026 0.000 1.659 98 M HN 1.063 nan 8.290 nan 0.000 0.445 99 T N -1.582 112.946 114.554 -0.044 0.000 2.698 99 T HA 0.233 4.569 4.350 -0.022 0.000 0.295 99 T C 0.992 175.619 174.700 -0.122 0.000 1.007 99 T CA -0.484 61.587 62.100 -0.047 0.000 0.980 99 T CB 1.248 69.987 68.868 -0.214 0.000 1.036 99 T HN 0.817 nan 8.240 nan 0.000 0.526 100 K N 0.177 120.412 120.400 -0.275 0.000 2.026 100 K HA -0.100 4.207 4.320 -0.022 0.000 0.208 100 K C 2.534 178.956 176.600 -0.298 0.000 1.048 100 K CA 1.299 57.231 56.287 -0.592 0.000 0.929 100 K CB -0.928 31.175 32.500 -0.662 0.000 0.713 100 K HN 0.709 nan 8.250 nan 0.000 0.439 101 A N 1.606 124.309 122.820 -0.195 0.000 1.908 101 A HA -0.212 4.094 4.320 -0.022 0.000 0.218 101 A C 1.681 179.183 177.584 -0.137 0.000 1.181 101 A CA 2.113 54.066 52.037 -0.140 0.000 0.627 101 A CB -0.616 18.323 19.000 -0.101 0.000 0.818 101 A HN 0.417 nan 8.150 nan 0.000 0.445 102 D N -0.094 120.220 120.400 -0.144 0.000 2.117 102 D HA -0.117 4.510 4.640 -0.022 0.000 0.197 102 D C 1.973 178.176 176.300 -0.162 0.000 0.987 102 D CA 0.869 54.788 54.000 -0.135 0.000 0.829 102 D CB -0.385 40.342 40.800 -0.123 0.000 0.961 102 D HN 0.423 nan 8.370 nan 0.000 0.460 103 L N 0.454 121.575 121.223 -0.170 0.000 1.970 103 L HA -0.178 4.149 4.340 -0.022 0.000 0.212 103 L C 2.513 179.283 176.870 -0.167 0.000 1.071 103 L CA 1.028 55.757 54.840 -0.184 0.000 0.751 103 L CB -0.276 41.723 42.059 -0.101 0.000 0.889 103 L HN 0.032 nan 8.230 nan 0.000 0.432 104 I N -0.344 120.135 120.570 -0.152 0.000 2.179 104 I HA -0.306 3.850 4.170 -0.022 0.000 0.242 104 I C 2.200 178.270 176.117 -0.078 0.000 1.088 104 I CA 1.168 62.373 61.300 -0.158 0.000 1.357 104 I CB -0.446 37.332 38.000 -0.371 0.000 1.051 104 I HN 0.359 nan 8.210 nan 0.000 0.409 105 N N 0.902 119.549 118.700 -0.089 0.000 2.135 105 N HA -0.111 4.615 4.740 -0.022 0.000 0.186 105 N C 1.619 177.101 175.510 -0.047 0.000 1.027 105 N CA 1.210 54.234 53.050 -0.043 0.000 0.849 105 N CB -0.515 37.943 38.487 -0.049 0.000 1.002 105 N HN 0.316 nan 8.380 nan 0.000 0.425 106 N N 0.652 119.286 118.700 -0.110 0.000 2.216 106 N HA 0.031 4.757 4.740 -0.022 0.000 0.183 106 N C 0.590 175.985 175.510 -0.192 0.000 1.017 106 N CA 0.426 53.393 53.050 -0.138 0.000 0.861 106 N CB 0.042 38.423 38.487 -0.177 0.000 0.986 106 N HN 0.228 nan 8.380 nan 0.000 0.428 107 L N -0.161 120.884 121.223 -0.296 0.000 3.084 107 L HA 0.392 4.719 4.340 -0.022 0.000 0.238 107 L C 0.940 177.741 176.870 -0.115 0.000 1.327 107 L CA -0.276 54.312 54.840 -0.421 0.000 1.094 107 L CB 0.175 41.599 42.059 -1.058 0.000 1.477 107 L HN 0.226 nan 8.230 nan 0.000 0.514 108 G N -1.131 107.770 108.800 0.169 0.000 3.345 108 G HA2 -0.227 3.719 3.960 -0.022 0.000 0.199 108 G HA3 -0.227 3.719 3.960 -0.022 0.000 0.199 108 G C 0.880 176.062 174.900 0.470 0.000 1.057 108 G CA 0.258 45.647 45.100 0.481 0.000 0.865 108 G HN 0.181 nan 8.290 nan 0.000 0.449 109 T N 0.757 115.504 114.554 0.321 0.000 2.809 109 T HA 0.302 4.638 4.350 -0.022 0.000 0.260 109 T C 0.938 175.738 174.700 0.168 0.000 1.039 109 T CA 0.899 63.150 62.100 0.252 0.000 1.141 109 T CB -0.031 68.941 68.868 0.173 0.000 0.869 109 T HN 0.157 nan 8.240 nan 0.000 0.437 110 I N 1.620 122.264 120.570 0.124 0.000 2.428 110 I HA 0.416 4.573 4.170 -0.022 0.000 0.289 110 I C 0.422 176.599 176.117 0.099 0.000 1.019 110 I CA -0.634 60.720 61.300 0.090 0.000 1.351 110 I CB 0.911 38.943 38.000 0.054 0.000 1.412 110 I HN 0.131 nan 8.210 nan 0.000 0.513 111 A N 7.071 129.941 122.820 0.083 0.000 2.498 111 A HA 0.260 4.566 4.320 -0.022 0.000 0.239 111 A C -0.070 177.559 177.584 0.074 0.000 1.068 111 A CA -0.099 51.985 52.037 0.077 0.000 0.766 111 A CB 0.022 19.059 19.000 0.062 0.000 1.003 111 A HN 0.518 nan 8.150 nan 0.000 0.497 112 K N 1.885 122.333 120.400 0.081 0.000 2.235 112 K HA 0.236 4.543 4.320 -0.022 0.000 0.266 112 K C 1.283 177.933 176.600 0.083 0.000 0.980 112 K CA 0.250 56.588 56.287 0.085 0.000 0.849 112 K CB 1.632 34.199 32.500 0.111 0.000 1.098 112 K HN 0.844 nan 8.250 nan 0.000 0.445 113 S N 1.147 116.891 115.700 0.073 0.000 2.419 113 S HA -0.106 4.350 4.470 -0.022 0.000 0.233 113 S C 1.587 176.251 174.600 0.107 0.000 1.016 113 S CA 1.287 59.530 58.200 0.073 0.000 0.974 113 S CB -0.094 63.136 63.200 0.050 0.000 0.786 113 S HN 0.704 nan 8.310 nan 0.000 0.492 114 G N 0.649 109.533 108.800 0.141 0.000 2.880 114 G HA2 0.098 4.044 3.960 -0.022 0.000 0.209 114 G HA3 0.098 4.044 3.960 -0.022 0.000 0.209 114 G C 1.224 176.304 174.900 0.300 0.000 1.157 114 G CA 0.678 45.932 45.100 0.256 0.000 0.779 114 G HN 0.542 nan 8.290 nan 0.000 0.539 115 T N 1.359 116.024 114.554 0.185 0.000 2.635 115 T HA -0.167 4.170 4.350 -0.022 0.000 0.267 115 T C 2.274 177.043 174.700 0.114 0.000 1.040 115 T CA 1.467 63.654 62.100 0.145 0.000 1.156 115 T CB -0.139 68.776 68.868 0.078 0.000 0.863 115 T HN 0.310 nan 8.240 nan 0.000 0.430 116 K N 1.088 121.545 120.400 0.095 0.000 2.057 116 K HA 0.061 4.367 4.320 -0.022 0.000 0.207 116 K C 2.785 179.421 176.600 0.060 0.000 1.049 116 K CA 1.132 57.454 56.287 0.058 0.000 0.931 116 K CB -0.355 32.178 32.500 0.054 0.000 0.714 116 K HN 0.322 nan 8.250 nan 0.000 0.440 117 A N 1.318 124.224 122.820 0.144 0.000 1.877 117 A HA -0.195 4.112 4.320 -0.022 0.000 0.216 117 A C 1.999 179.590 177.584 0.011 0.000 1.186 117 A CA 1.274 53.432 52.037 0.202 0.000 0.620 117 A CB -0.702 18.563 19.000 0.441 0.000 0.822 117 A HN 0.320 nan 8.150 nan 0.000 0.443 118 F N 0.427 120.138 119.950 -0.399 0.000 2.134 118 F HA -0.153 4.373 4.527 -0.001 0.000 0.299 118 F C 2.323 177.858 175.800 -0.442 0.000 1.097 118 F CA 1.752 59.179 58.000 -0.954 0.000 1.264 118 F CB -0.416 38.084 39.000 -0.833 0.000 1.001 118 F HN 0.154 nan 8.300 nan 0.000 0.479 119 M N -0.330 119.073 119.600 -0.329 0.000 2.117 119 M HA -0.210 4.257 4.480 -0.022 0.000 0.262 119 M C 2.103 178.244 176.300 -0.265 0.000 1.065 119 M CA 1.779 56.880 55.300 -0.331 0.000 1.114 119 M CB -0.689 31.819 32.600 -0.153 0.000 1.361 119 M HN 0.163 nan 8.290 nan 0.000 0.408 120 E N 0.535 120.636 120.200 -0.166 0.000 2.077 120 E HA -0.177 4.159 4.350 -0.022 0.000 0.193 120 E C 2.133 178.653 176.600 -0.132 0.000 0.989 120 E CA 1.299 57.638 56.400 -0.103 0.000 0.800 120 E CB -0.137 29.544 29.700 -0.031 0.000 0.746 120 E HN 0.506 nan 8.360 nan 0.000 0.452 121 A N 1.388 124.091 122.820 -0.196 0.000 1.865 121 A HA -0.195 4.112 4.320 -0.022 0.000 0.217 121 A C 2.214 179.658 177.584 -0.232 0.000 1.191 121 A CA 1.175 53.107 52.037 -0.175 0.000 0.623 121 A CB -0.751 18.114 19.000 -0.225 0.000 0.826 121 A HN 0.149 nan 8.150 nan 0.000 0.444 122 L N -1.077 119.880 121.223 -0.444 0.000 2.017 122 L HA -0.255 4.071 4.340 -0.022 0.000 0.208 122 L C 2.905 179.685 176.870 -0.150 0.000 1.073 122 L CA 1.765 56.389 54.840 -0.361 0.000 0.745 122 L CB -0.578 41.151 42.059 -0.551 0.000 0.894 122 L HN 0.511 nan 8.230 nan 0.000 0.432 123 Q N -0.679 119.033 119.800 -0.147 0.000 2.291 123 Q HA -0.122 4.205 4.340 -0.022 0.000 0.205 123 Q C 1.915 177.887 176.000 -0.047 0.000 0.970 123 Q CA 1.195 56.952 55.803 -0.077 0.000 0.876 123 Q CB -0.069 28.625 28.738 -0.074 0.000 0.935 123 Q HN 0.518 nan 8.270 nan 0.000 0.455 124 A N -0.428 122.362 122.820 -0.051 0.000 2.278 124 A HA 0.342 4.649 4.320 -0.022 0.000 0.212 124 A C 1.265 178.846 177.584 -0.006 0.000 1.213 124 A CA 0.690 52.715 52.037 -0.021 0.000 0.840 124 A CB -0.058 18.935 19.000 -0.012 0.000 0.866 124 A HN 0.406 nan 8.150 nan 0.000 0.489 125 G N -2.024 106.772 108.800 -0.007 0.000 2.138 125 G HA2 0.163 4.109 3.960 -0.022 0.000 0.193 125 G HA3 0.163 4.109 3.960 -0.022 0.000 0.193 125 G C 0.381 175.301 174.900 0.034 0.000 0.998 125 G CA 0.087 45.200 45.100 0.023 0.000 0.668 125 G HN 1.476 nan 8.290 nan 0.000 0.516 126 A N -0.017 122.806 122.820 0.005 0.000 2.425 126 A HA 0.495 4.801 4.320 -0.022 0.000 0.242 126 A C 0.537 178.150 177.584 0.048 0.000 1.077 126 A CA 0.413 52.467 52.037 0.028 0.000 0.781 126 A CB 0.331 19.338 19.000 0.013 0.000 1.020 126 A HN 0.405 nan 8.150 nan 0.000 0.494 127 D N 0.880 121.328 120.400 0.079 0.000 2.390 127 D HA 0.144 4.770 4.640 -0.022 0.000 0.249 127 D C 1.153 177.491 176.300 0.064 0.000 1.144 127 D CA -0.215 53.832 54.000 0.078 0.000 0.880 127 D CB 0.517 41.367 40.800 0.083 0.000 1.182 127 D HN 0.374 nan 8.370 nan 0.000 0.451 128 I N 2.375 122.928 120.570 -0.027 0.000 2.502 128 I HA -0.237 3.919 4.170 -0.022 0.000 0.258 128 I C 2.381 178.513 176.117 0.025 0.000 1.172 128 I CA 0.627 61.881 61.300 -0.076 0.000 1.430 128 I CB -0.874 36.935 38.000 -0.320 0.000 1.086 128 I HN 0.199 nan 8.210 nan 0.000 0.440 129 S N 0.988 116.698 115.700 0.017 0.000 2.400 129 S HA -0.164 4.292 4.470 -0.022 0.000 0.232 129 S C 2.023 176.645 174.600 0.037 0.000 1.025 129 S CA 1.365 59.566 58.200 0.002 0.000 0.993 129 S CB -0.216 62.998 63.200 0.022 0.000 0.808 129 S HN 0.398 nan 8.310 nan 0.000 0.478 130 M N 0.868 120.545 119.600 0.128 0.000 2.446 130 M HA 0.024 4.490 4.480 -0.022 0.000 0.263 130 M C 1.965 178.295 176.300 0.050 0.000 1.066 130 M CA 0.626 56.048 55.300 0.205 0.000 1.087 130 M CB -1.445 31.398 32.600 0.406 0.000 1.406 130 M HN 0.450 nan 8.290 nan 0.000 0.459 131 I N 0.640 121.059 120.570 -0.253 0.000 2.181 131 I HA -0.307 3.849 4.170 -0.022 0.000 0.247 131 I C 2.199 178.105 176.117 -0.352 0.000 1.081 131 I CA 1.864 62.691 61.300 -0.788 0.000 1.340 131 I CB -0.366 37.359 38.000 -0.457 0.000 1.036 131 I HN 0.345 nan 8.210 nan 0.000 0.417 132 G N -0.694 108.015 108.800 -0.151 0.000 2.432 132 G HA2 -0.262 3.684 3.960 -0.022 0.000 0.219 132 G HA3 -0.262 3.684 3.960 -0.022 0.000 0.219 132 G C 1.453 176.313 174.900 -0.067 0.000 1.135 132 G CA 0.520 45.567 45.100 -0.088 0.000 0.767 132 G HN 0.529 nan 8.290 nan 0.000 0.550 133 Q N -0.813 118.952 119.800 -0.057 0.000 2.364 133 Q HA 0.039 4.366 4.340 -0.022 0.000 0.207 133 Q C 1.270 177.091 176.000 -0.299 0.000 0.970 133 Q CA 0.488 56.197 55.803 -0.157 0.000 0.888 133 Q CB -0.069 28.559 28.738 -0.184 0.000 0.951 133 Q HN 0.596 nan 8.270 nan 0.000 0.469 134 F N -0.747 119.092 119.950 -0.184 0.000 2.693 134 F HA 0.255 4.773 4.527 -0.015 0.000 0.303 134 F C 1.406 177.150 175.800 -0.094 0.000 1.097 134 F CA 0.390 58.305 58.000 -0.142 0.000 1.330 134 F CB 0.586 39.457 39.000 -0.214 0.000 1.067 134 F HN 0.064 nan 8.300 nan 0.000 0.565 135 G N 0.754 109.567 108.800 0.021 0.000 2.160 135 G HA2 -0.258 3.688 3.960 -0.022 0.000 0.251 135 G HA3 -0.258 3.688 3.960 -0.022 0.000 0.251 135 G C 0.480 175.424 174.900 0.074 0.000 1.008 135 G CA 0.535 45.652 45.100 0.030 0.000 0.724 135 G HN 0.684 nan 8.290 nan 0.000 0.514 136 V N -3.280 116.674 119.914 0.067 0.000 3.017 136 V HA 0.703 4.810 4.120 -0.022 0.000 0.354 136 V C 1.756 177.927 176.094 0.127 0.000 1.389 136 V CA 0.883 63.291 62.300 0.180 0.000 1.163 136 V CB 0.045 31.996 31.823 0.214 0.000 1.178 136 V HN 0.831 nan 8.190 nan 0.000 0.547 137 G N 0.806 109.616 108.800 0.016 0.000 2.462 137 G HA2 -0.280 3.667 3.960 -0.022 0.000 0.220 137 G HA3 -0.280 3.667 3.960 -0.022 0.000 0.220 137 G C 1.116 175.996 174.900 -0.034 0.000 1.121 137 G CA 1.327 46.408 45.100 -0.032 0.000 0.758 137 G HN 0.651 nan 8.290 nan 0.000 0.559 138 F N 0.956 120.767 119.950 -0.231 0.000 2.126 138 F HA -0.145 4.364 4.527 -0.030 0.000 0.299 138 F C 2.267 177.872 175.800 -0.325 0.000 1.096 138 F CA 1.212 58.988 58.000 -0.373 0.000 1.255 138 F CB -0.206 38.424 39.000 -0.617 0.000 0.997 138 F HN 0.213 nan 8.300 nan 0.000 0.479 139 Y N 0.809 121.116 120.300 0.011 0.000 2.483 139 Y HA -0.160 4.368 4.550 -0.036 0.000 0.291 139 Y C 2.826 178.709 175.900 -0.029 0.000 1.143 139 Y CA 0.958 59.061 58.100 0.005 0.000 1.289 139 Y CB -1.446 37.061 38.460 0.078 0.000 0.983 139 Y HN 0.236 nan 8.280 nan 0.000 0.556 140 S N -0.337 115.355 115.700 -0.014 0.000 2.440 140 S HA -0.225 4.232 4.470 -0.022 0.000 0.238 140 S C 2.268 176.810 174.600 -0.097 0.000 1.010 140 S CA 0.679 58.859 58.200 -0.032 0.000 0.972 140 S CB -0.683 62.488 63.200 -0.048 0.000 0.774 140 S HN 0.413 nan 8.310 nan 0.000 0.501 141 A N 0.891 123.549 122.820 -0.270 0.000 1.978 141 A HA -0.041 4.265 4.320 -0.022 0.000 0.220 141 A C 1.781 179.062 177.584 -0.506 0.000 1.170 141 A CA 1.297 53.053 52.037 -0.469 0.000 0.636 141 A CB -1.101 17.431 19.000 -0.781 0.000 0.810 141 A HN 0.656 nan 8.150 nan 0.000 0.448 142 Y N -0.311 119.876 120.300 -0.188 0.000 2.578 142 Y HA 0.118 4.652 4.550 -0.027 0.000 0.297 142 Y C 1.784 177.638 175.900 -0.076 0.000 1.176 142 Y CA 0.327 58.373 58.100 -0.090 0.000 1.315 142 Y CB -0.320 38.138 38.460 -0.004 0.000 1.031 142 Y HN 0.214 nan 8.280 nan 0.000 0.524 143 L N -0.851 120.347 121.223 -0.040 0.000 2.217 143 L HA -0.109 4.217 4.340 -0.022 0.000 0.211 143 L C 1.904 178.707 176.870 -0.112 0.000 1.107 143 L CA 1.057 55.879 54.840 -0.031 0.000 0.783 143 L CB -0.132 41.901 42.059 -0.044 0.000 0.919 143 L HN 0.279 nan 8.230 nan 0.000 0.442 144 V N -5.332 114.405 119.914 -0.294 0.000 3.548 144 V HA 0.502 4.609 4.120 -0.022 0.000 0.279 144 V C 0.597 176.528 176.094 -0.271 0.000 1.446 144 V CA 0.005 62.105 62.300 -0.333 0.000 1.023 144 V CB 0.165 31.558 31.823 -0.718 0.000 0.820 144 V HN 0.076 nan 8.190 nan 0.000 0.438 145 A N 1.370 124.007 122.820 -0.304 0.000 2.342 145 A HA 0.699 5.006 4.320 -0.022 0.000 0.323 145 A C 0.832 178.351 177.584 -0.109 0.000 1.125 145 A CA 0.104 51.998 52.037 -0.237 0.000 0.785 145 A CB 1.265 20.041 19.000 -0.374 0.000 1.221 145 A HN 0.512 nan 8.150 nan 0.000 0.463 146 E N 1.545 121.752 120.200 0.012 0.000 2.230 146 E HA 0.061 4.397 4.350 -0.022 0.000 0.192 146 E C 0.444 177.148 176.600 0.174 0.000 0.987 146 E CA 0.643 57.107 56.400 0.108 0.000 0.841 146 E CB 0.201 29.953 29.700 0.087 0.000 0.783 146 E HN 0.476 nan 8.360 nan 0.000 0.481 147 K N 0.713 121.194 120.400 0.135 0.000 2.501 147 K HA 0.416 4.723 4.320 -0.022 0.000 0.252 147 K C -1.913 174.842 176.600 0.259 0.000 0.934 147 K CA -0.693 55.719 56.287 0.209 0.000 0.797 147 K CB 2.696 35.237 32.500 0.069 0.000 1.270 147 K HN -0.045 nan 8.250 nan 0.000 0.431 148 V N 2.429 122.529 119.914 0.309 0.000 2.656 148 V HA 0.480 4.586 4.120 -0.022 0.000 0.307 148 V C -0.842 175.579 176.094 0.544 0.000 1.051 148 V CA -0.675 61.809 62.300 0.307 0.000 0.893 148 V CB 2.103 33.993 31.823 0.113 0.000 0.999 148 V HN 0.888 nan 8.190 nan 0.000 0.426 149 T N 3.699 118.520 114.554 0.446 0.000 2.812 149 T HA 0.573 4.910 4.350 -0.022 0.000 0.282 149 T C -0.528 174.391 174.700 0.365 0.000 0.990 149 T CA -0.444 61.932 62.100 0.459 0.000 0.960 149 T CB 1.601 70.703 68.868 0.389 0.000 0.948 149 T HN 0.341 nan 8.240 nan 0.000 0.438 150 V N 5.195 125.376 119.914 0.444 0.000 2.357 150 V HA 0.440 4.547 4.120 -0.022 0.000 0.284 150 V C -0.273 175.945 176.094 0.207 0.000 1.018 150 V CA -0.899 61.532 62.300 0.218 0.000 0.841 150 V CB 0.999 32.813 31.823 -0.015 0.000 0.991 150 V HN 0.740 nan 8.190 nan 0.000 0.437 151 I N 3.935 124.586 120.570 0.134 0.000 2.359 151 I HA 0.602 4.758 4.170 -0.022 0.000 0.294 151 I C 0.207 176.372 176.117 0.081 0.000 0.987 151 I CA 0.146 61.518 61.300 0.120 0.000 1.225 151 I CB 1.581 39.634 38.000 0.088 0.000 1.366 151 I HN 0.625 nan 8.210 nan 0.000 0.466 152 T N 5.124 119.738 114.554 0.101 0.000 2.894 152 T HA 0.567 4.904 4.350 -0.022 0.000 0.309 152 T C -1.251 173.506 174.700 0.096 0.000 1.208 152 T CA -0.621 61.528 62.100 0.082 0.000 1.016 152 T CB 1.907 70.819 68.868 0.074 0.000 1.192 152 T HN 0.566 nan 8.240 nan 0.000 0.491 153 K N 2.293 122.737 120.400 0.072 0.000 2.601 153 K HA 0.498 4.804 4.320 -0.022 0.000 0.249 153 K C -1.749 174.903 176.600 0.086 0.000 0.966 153 K CA -0.616 55.710 56.287 0.064 0.000 0.827 153 K CB 0.940 33.446 32.500 0.010 0.000 1.178 153 K HN 0.777 nan 8.250 nan 0.000 0.437 154 H N 2.712 121.807 119.070 0.041 0.000 2.499 154 H HA 0.434 4.975 4.556 -0.025 0.000 0.340 154 H C 0.603 175.946 175.328 0.025 0.000 1.148 154 H CA -0.486 55.582 56.048 0.033 0.000 1.215 154 H CB 1.292 31.084 29.762 0.050 0.000 1.529 154 H HN 0.656 nan 8.280 nan 0.000 0.510 155 N N 2.059 120.660 118.700 -0.166 0.000 2.137 155 N HA -0.167 4.560 4.740 -0.022 0.000 0.190 155 N C 0.488 176.099 175.510 0.169 0.000 1.017 155 N CA 1.384 54.432 53.050 -0.004 0.000 0.859 155 N CB -0.039 38.399 38.487 -0.082 0.000 1.002 155 N HN 0.687 nan 8.380 nan 0.000 0.428 156 D N 0.078 120.738 120.400 0.433 0.000 2.350 156 D HA -0.020 4.606 4.640 -0.022 0.000 0.216 156 D C 0.355 176.744 176.300 0.149 0.000 0.968 156 D CA 0.951 55.092 54.000 0.234 0.000 0.894 156 D CB 0.193 41.088 40.800 0.159 0.000 0.909 156 D HN 0.267 nan 8.370 nan 0.000 0.520 157 D N -0.711 119.790 120.400 0.168 0.000 2.798 157 D HA 0.118 4.745 4.640 -0.022 0.000 0.308 157 D C -0.429 175.893 176.300 0.037 0.000 1.187 157 D CA -0.489 53.592 54.000 0.135 0.000 1.033 157 D CB 1.676 42.629 40.800 0.254 0.000 1.445 157 D HN -0.107 nan 8.370 nan 0.000 0.550 158 E N 0.016 120.162 120.200 -0.089 0.000 2.302 158 E HA 0.280 4.617 4.350 -0.022 0.000 0.255 158 E C -0.387 175.917 176.600 -0.493 0.000 1.099 158 E CA -0.666 55.575 56.400 -0.264 0.000 0.929 158 E CB 1.021 30.542 29.700 -0.298 0.000 1.203 158 E HN 0.287 nan 8.360 nan 0.000 0.459 159 Q N 0.194 119.761 119.800 -0.388 0.000 2.327 159 Q HA 0.205 4.531 4.340 -0.022 0.000 0.254 159 Q C -1.626 174.099 176.000 -0.459 0.000 0.952 159 Q CA -0.044 55.592 55.803 -0.278 0.000 0.884 159 Q CB 0.463 29.130 28.738 -0.119 0.000 1.224 159 Q HN 0.436 nan 8.270 nan 0.000 0.422 160 Y N 0.447 120.788 120.300 0.069 0.000 2.576 160 Y HA 0.689 5.226 4.550 -0.021 0.000 0.346 160 Y C -0.491 175.479 175.900 0.116 0.000 1.018 160 Y CA -1.054 57.100 58.100 0.091 0.000 1.050 160 Y CB 2.181 40.700 38.460 0.098 0.000 1.280 160 Y HN 0.655 nan 8.280 nan 0.000 0.474 161 A N 1.522 124.534 122.820 0.319 0.000 2.319 161 A HA 0.540 4.846 4.320 -0.022 0.000 0.310 161 A C -1.846 175.951 177.584 0.356 0.000 1.152 161 A CA -0.560 51.646 52.037 0.282 0.000 0.783 161 A CB 0.343 19.466 19.000 0.205 0.000 1.184 161 A HN 0.849 nan 8.150 nan 0.000 0.474 162 W N 2.265 123.654 121.300 0.148 0.000 2.496 162 W HA 0.663 5.315 4.660 -0.014 0.000 0.327 162 W C -0.245 176.392 176.519 0.196 0.000 1.086 162 W CA -0.215 57.224 57.345 0.158 0.000 1.222 162 W CB 0.923 30.411 29.460 0.046 0.000 1.304 162 W HN 0.760 nan 8.180 nan 0.000 0.547 163 E N 3.779 123.911 120.200 -0.112 0.000 2.352 163 E HA 0.484 4.820 4.350 -0.022 0.000 0.280 163 E C -1.807 174.541 176.600 -0.421 0.000 0.930 163 E CA -0.655 55.694 56.400 -0.085 0.000 0.765 163 E CB 2.160 31.908 29.700 0.080 0.000 1.219 163 E HN 0.290 nan 8.360 nan 0.000 0.434 164 S N 1.487 117.136 115.700 -0.085 0.000 2.542 164 S HA 0.359 4.815 4.470 -0.022 0.000 0.276 164 S C -1.020 173.809 174.600 0.382 0.000 1.148 164 S CA -0.498 57.775 58.200 0.121 0.000 0.886 164 S CB 1.679 64.998 63.200 0.198 0.000 1.109 164 S HN 0.333 nan 8.310 nan 0.000 0.458 165 S N 2.486 118.355 115.700 0.283 0.000 2.601 165 S HA 0.664 5.120 4.470 -0.022 0.000 0.244 165 S C 0.658 175.402 174.600 0.241 0.000 1.001 165 S CA 0.265 58.640 58.200 0.291 0.000 0.984 165 S CB -0.041 63.252 63.200 0.154 0.000 0.842 165 S HN 1.656 nan 8.310 nan 0.000 0.474 166 A N 0.974 123.921 122.820 0.211 0.000 5.805 166 A HA 0.191 4.497 4.320 -0.022 0.000 0.256 166 A C 1.308 178.969 177.584 0.129 0.000 2.214 166 A CA 0.346 52.409 52.037 0.044 0.000 0.709 166 A CB -1.734 17.188 19.000 -0.129 0.000 1.038 166 A HN 1.759 nan 8.150 nan 0.000 0.350 167 G N -2.478 106.364 108.800 0.069 0.000 2.179 167 G HA2 0.392 4.338 3.960 -0.022 0.000 0.260 167 G HA3 0.392 4.338 3.960 -0.022 0.000 0.260 167 G C 1.353 176.318 174.900 0.109 0.000 0.977 167 G CA 0.997 46.142 45.100 0.076 0.000 0.641 167 G HN 3.201 nan 8.290 nan 0.000 0.533 168 G N -2.264 106.658 108.800 0.203 0.000 2.195 168 G HA2 0.091 4.038 3.960 -0.022 0.000 0.224 168 G HA3 0.091 4.038 3.960 -0.022 0.000 0.224 168 G C 0.226 175.326 174.900 0.334 0.000 0.990 168 G CA 0.760 46.025 45.100 0.276 0.000 0.639 168 G HN 1.806 nan 8.290 nan 0.000 0.514 169 S N -0.587 115.271 115.700 0.264 0.000 2.599 169 S HA 0.890 5.347 4.470 -0.022 0.000 0.287 169 S C -0.712 173.838 174.600 -0.083 0.000 1.105 169 S CA -0.236 57.944 58.200 -0.033 0.000 0.899 169 S CB 2.010 65.155 63.200 -0.092 0.000 1.100 169 S HN 1.263 nan 8.310 nan 0.000 0.482 170 F N -0.590 119.071 119.950 -0.482 0.000 2.613 170 F HA 0.874 5.391 4.527 -0.016 0.000 0.314 170 F C -0.327 175.259 175.800 -0.357 0.000 1.075 170 F CA -0.870 56.772 58.000 -0.597 0.000 0.945 170 F CB 1.114 39.450 39.000 -1.108 0.000 1.310 170 F HN 0.542 nan 8.300 nan 0.000 0.467 171 T N -0.204 114.235 114.554 -0.192 0.000 2.908 171 T HA 0.832 5.169 4.350 -0.022 0.000 0.290 171 T C -1.361 173.381 174.700 0.069 0.000 1.034 171 T CA -0.808 61.250 62.100 -0.069 0.000 1.010 171 T CB 1.689 70.520 68.868 -0.062 0.000 1.068 171 T HN 0.756 nan 8.240 nan 0.000 0.481 172 V N 2.652 122.685 119.914 0.198 0.000 2.760 172 V HA 0.833 4.939 4.120 -0.022 0.000 0.309 172 V C -0.389 175.833 176.094 0.214 0.000 1.077 172 V CA -1.006 61.445 62.300 0.251 0.000 0.910 172 V CB 1.915 33.906 31.823 0.280 0.000 1.008 172 V HN 1.216 nan 8.190 nan 0.000 0.424 173 R N 0.958 121.599 120.500 0.234 0.000 2.680 173 R HA 0.596 4.923 4.340 -0.022 0.000 0.269 173 R C -0.724 175.758 176.300 0.303 0.000 1.026 173 R CA -0.689 55.542 56.100 0.218 0.000 0.889 173 R CB 1.684 32.067 30.300 0.139 0.000 1.241 173 R HN 0.642 nan 8.270 nan 0.000 0.463 174 T N -0.623 114.089 114.554 0.264 0.000 2.853 174 T HA 0.040 4.377 4.350 -0.022 0.000 0.298 174 T C 0.014 174.755 174.700 0.067 0.000 0.978 174 T CA -0.426 61.763 62.100 0.148 0.000 1.152 174 T CB 0.731 69.631 68.868 0.054 0.000 0.914 174 T HN 0.535 nan 8.240 nan 0.000 0.539 175 D N 3.034 123.444 120.400 0.017 0.000 2.348 175 D HA 0.199 4.826 4.640 -0.022 0.000 0.253 175 D C 0.316 176.615 176.300 -0.001 0.000 1.161 175 D CA -0.204 53.815 54.000 0.031 0.000 0.876 175 D CB 0.735 41.556 40.800 0.035 0.000 1.160 175 D HN 0.731 nan 8.370 nan 0.000 0.459 176 T N 1.448 116.011 114.554 0.016 0.000 3.332 176 T HA 0.702 5.038 4.350 -0.022 0.000 0.385 176 T C 0.296 175.004 174.700 0.013 0.000 1.695 176 T CA -0.747 61.356 62.100 0.006 0.000 1.397 176 T CB 0.630 69.504 68.868 0.010 0.000 1.100 176 T HN 0.287 nan 8.240 nan 0.000 0.669 177 G N 0.666 109.472 108.800 0.010 0.000 2.749 177 G HA2 0.543 4.490 3.960 -0.022 0.000 0.300 177 G HA3 0.543 4.490 3.960 -0.022 0.000 0.300 177 G C -1.325 173.578 174.900 0.005 0.000 1.352 177 G CA -0.986 44.123 45.100 0.014 0.000 0.789 177 G HN 0.505 nan 8.290 nan 0.000 0.509 178 E N 1.088 121.291 120.200 0.005 0.000 2.606 178 E HA 0.199 4.536 4.350 -0.022 0.000 0.248 178 E C -1.963 174.633 176.600 -0.007 0.000 1.005 178 E CA -0.623 55.775 56.400 -0.003 0.000 0.946 178 E CB 0.352 30.049 29.700 -0.006 0.000 0.928 178 E HN 0.036 nan 8.360 nan 0.000 0.494 179 P HA -0.019 nan 4.420 nan 0.000 0.271 179 P C -0.110 177.181 177.300 -0.015 0.000 1.216 179 P CA 0.268 63.358 63.100 -0.016 0.000 0.776 179 P CB 0.667 32.357 31.700 -0.018 0.000 0.881 180 M N 0.229 119.821 119.600 -0.014 0.000 2.306 180 M HA 0.360 4.826 4.480 -0.022 0.000 0.292 180 M C 1.101 177.394 176.300 -0.011 0.000 1.018 180 M CA 0.562 55.855 55.300 -0.013 0.000 1.007 180 M CB 0.263 32.856 32.600 -0.011 0.000 1.510 180 M HN 0.466 nan 8.290 nan 0.000 0.537 181 G N 2.358 111.150 108.800 -0.014 0.000 5.045 181 G HA2 -0.302 3.645 3.960 -0.022 0.000 0.229 181 G HA3 -0.302 3.645 3.960 -0.022 0.000 0.229 181 G C 0.185 175.073 174.900 -0.019 0.000 1.440 181 G CA 0.401 45.493 45.100 -0.014 0.000 0.936 181 G HN 0.688 nan 8.290 nan 0.000 0.690 182 R N 0.299 120.788 120.500 -0.019 0.000 2.563 182 R HA 0.556 4.883 4.340 -0.022 0.000 0.262 182 R C -0.094 176.189 176.300 -0.028 0.000 1.128 182 R CA 0.724 56.804 56.100 -0.033 0.000 0.969 182 R CB 0.868 31.133 30.300 -0.059 0.000 1.251 182 R HN 2.279 nan 8.270 nan 0.000 0.442 183 G N 1.014 109.798 108.800 -0.026 0.000 2.340 183 G HA2 0.106 4.053 3.960 -0.022 0.000 0.282 183 G HA3 0.106 4.053 3.960 -0.022 0.000 0.282 183 G C -1.566 173.325 174.900 -0.015 0.000 1.312 183 G CA -0.506 44.577 45.100 -0.028 0.000 0.942 183 G HN 0.538 nan 8.290 nan 0.000 0.495 184 T N 0.302 114.841 114.554 -0.024 0.000 2.909 184 T HA 0.683 5.019 4.350 -0.022 0.000 0.299 184 T C -0.818 173.872 174.700 -0.017 0.000 1.073 184 T CA -0.632 61.457 62.100 -0.018 0.000 0.999 184 T CB 2.142 70.988 68.868 -0.037 0.000 1.098 184 T HN 0.636 nan 8.240 nan 0.000 0.477 185 K N 2.181 122.581 120.400 -0.000 0.000 2.507 185 K HA 0.626 4.933 4.320 -0.022 0.000 0.252 185 K C -1.548 175.064 176.600 0.021 0.000 0.943 185 K CA -0.600 55.688 56.287 0.002 0.000 0.808 185 K CB 1.489 33.992 32.500 0.006 0.000 1.142 185 K HN 0.368 nan 8.250 nan 0.000 0.426 186 V N 6.516 126.438 119.914 0.013 0.000 2.328 186 V HA 0.366 4.473 4.120 -0.022 0.000 0.278 186 V C -0.107 175.983 176.094 -0.007 0.000 1.021 186 V CA -0.689 61.628 62.300 0.029 0.000 0.838 186 V CB 0.967 32.808 31.823 0.030 0.000 0.999 186 V HN 0.637 nan 8.190 nan 0.000 0.447 187 I N 6.302 126.869 120.570 -0.005 0.000 2.307 187 I HA 0.367 4.524 4.170 -0.022 0.000 0.289 187 I C -0.320 175.668 176.117 -0.214 0.000 1.021 187 I CA -0.300 60.931 61.300 -0.115 0.000 1.224 187 I CB 0.994 38.925 38.000 -0.115 0.000 1.376 187 I HN 0.353 nan 8.210 nan 0.000 0.470 188 L N 6.778 127.852 121.223 -0.250 0.000 2.261 188 L HA 0.312 4.638 4.340 -0.022 0.000 0.289 188 L C -0.392 176.287 176.870 -0.318 0.000 1.059 188 L CA -0.589 54.089 54.840 -0.270 0.000 0.816 188 L CB -0.057 41.839 42.059 -0.271 0.000 1.191 188 L HN 0.540 nan 8.230 nan 0.000 0.431 189 H N 3.984 123.011 119.070 -0.071 0.000 2.911 189 H HA 0.320 4.862 4.556 -0.023 0.000 0.273 189 H C -0.183 175.107 175.328 -0.064 0.000 1.157 189 H CA -0.332 55.695 56.048 -0.036 0.000 1.402 189 H CB 0.295 30.058 29.762 0.001 0.000 1.463 189 H HN 0.419 nan 8.280 nan 0.000 0.475 190 L N 2.956 124.176 121.223 -0.004 0.000 2.426 190 L HA 0.142 4.468 4.340 -0.022 0.000 0.271 190 L C 0.634 177.512 176.870 0.014 0.000 1.169 190 L CA -0.333 54.488 54.840 -0.032 0.000 0.836 190 L CB 0.532 42.576 42.059 -0.025 0.000 1.112 190 L HN 0.520 nan 8.230 nan 0.000 0.465 191 K N 1.403 121.806 120.400 0.005 0.000 2.319 191 K HA -0.032 4.275 4.320 -0.022 0.000 0.265 191 K C 1.188 177.809 176.600 0.037 0.000 1.000 191 K CA -0.041 56.264 56.287 0.030 0.000 0.943 191 K CB 0.639 33.158 32.500 0.032 0.000 0.950 191 K HN 0.632 nan 8.250 nan 0.000 0.485 192 E N 1.483 121.706 120.200 0.039 0.000 2.108 192 E HA -0.315 4.021 4.350 -0.022 0.000 0.203 192 E C 0.777 177.399 176.600 0.037 0.000 1.022 192 E CA 1.998 58.419 56.400 0.036 0.000 0.823 192 E CB -0.200 29.521 29.700 0.034 0.000 0.744 192 E HN 0.687 nan 8.360 nan 0.000 0.456 193 D N -0.096 120.332 120.400 0.046 0.000 2.328 193 D HA -0.075 4.552 4.640 -0.022 0.000 0.226 193 D C 0.758 177.096 176.300 0.062 0.000 1.066 193 D CA 0.209 54.240 54.000 0.051 0.000 0.861 193 D CB 0.130 40.968 40.800 0.065 0.000 0.912 193 D HN 0.142 nan 8.370 nan 0.000 0.521 194 Q N 0.216 120.057 119.800 0.068 0.000 2.165 194 Q HA 0.091 4.418 4.340 -0.022 0.000 0.245 194 Q C 1.056 177.116 176.000 0.101 0.000 0.841 194 Q CA 0.164 56.042 55.803 0.124 0.000 1.078 194 Q CB 0.657 29.481 28.738 0.145 0.000 1.169 194 Q HN 0.462 nan 8.270 nan 0.000 0.475 195 T N -2.701 111.867 114.554 0.024 0.000 3.163 195 T HA -0.095 4.241 4.350 -0.022 0.000 0.260 195 T C 1.386 176.046 174.700 -0.067 0.000 1.156 195 T CA 0.798 62.899 62.100 0.001 0.000 1.072 195 T CB 0.022 68.892 68.868 0.005 0.000 0.937 195 T HN 0.480 nan 8.240 nan 0.000 0.528 196 E N 0.155 120.237 120.200 -0.196 0.000 2.268 196 E HA -0.176 4.161 4.350 -0.022 0.000 0.195 196 E C 0.824 177.213 176.600 -0.352 0.000 0.995 196 E CA 0.728 56.943 56.400 -0.309 0.000 0.836 196 E CB -0.673 28.753 29.700 -0.457 0.000 0.763 196 E HN 0.639 nan 8.360 nan 0.000 0.491 197 Y N 0.817 121.156 120.300 0.066 0.000 2.553 197 Y HA 0.155 4.694 4.550 -0.018 0.000 0.303 197 Y C 1.534 177.478 175.900 0.073 0.000 1.194 197 Y CA 0.362 58.527 58.100 0.109 0.000 1.305 197 Y CB 0.032 38.603 38.460 0.186 0.000 1.045 197 Y HN 0.054 nan 8.280 nan 0.000 0.514 198 L N -0.914 120.358 121.223 0.082 0.000 2.616 198 L HA 0.141 4.467 4.340 -0.022 0.000 0.229 198 L C 0.415 177.307 176.870 0.038 0.000 1.110 198 L CA 0.057 54.935 54.840 0.064 0.000 0.884 198 L CB 0.188 42.270 42.059 0.040 0.000 1.115 198 L HN -0.071 nan 8.230 nan 0.000 0.481 199 E N 1.596 121.803 120.200 0.012 0.000 2.289 199 E HA 0.003 4.339 4.350 -0.022 0.000 0.278 199 E C 0.812 177.419 176.600 0.013 0.000 1.032 199 E CA -0.084 56.316 56.400 -0.000 0.000 0.854 199 E CB 1.212 30.893 29.700 -0.032 0.000 1.046 199 E HN 0.200 nan 8.360 nan 0.000 0.409 200 E N 4.674 124.881 120.200 0.012 0.000 2.118 200 E HA -0.274 4.063 4.350 -0.022 0.000 0.195 200 E C 1.639 178.241 176.600 0.002 0.000 0.992 200 E CA 1.028 57.434 56.400 0.010 0.000 0.804 200 E CB -0.123 29.579 29.700 0.004 0.000 0.741 200 E HN 0.400 nan 8.360 nan 0.000 0.458 201 R N 1.082 121.580 120.500 -0.004 0.000 2.092 201 R HA -0.109 4.218 4.340 -0.022 0.000 0.231 201 R C 2.517 178.815 176.300 -0.004 0.000 1.119 201 R CA 1.601 57.696 56.100 -0.008 0.000 0.970 201 R CB -0.092 30.201 30.300 -0.012 0.000 0.864 201 R HN 0.081 nan 8.270 nan 0.000 0.440 202 R N 0.490 120.987 120.500 -0.004 0.000 2.093 202 R HA 0.047 4.374 4.340 -0.022 0.000 0.224 202 R C 2.109 178.440 176.300 0.052 0.000 1.101 202 R CA 1.172 57.275 56.100 0.005 0.000 0.979 202 R CB -0.272 29.996 30.300 -0.053 0.000 0.877 202 R HN 0.265 nan 8.270 nan 0.000 0.441 203 I N 0.655 121.260 120.570 0.058 0.000 2.226 203 I HA -0.277 3.879 4.170 -0.022 0.000 0.245 203 I C 2.086 178.217 176.117 0.025 0.000 1.100 203 I CA 1.461 62.803 61.300 0.070 0.000 1.374 203 I CB -0.208 37.832 38.000 0.067 0.000 1.057 203 I HN 0.159 nan 8.210 nan 0.000 0.413 204 K N 0.389 120.793 120.400 0.006 0.000 2.057 204 K HA -0.243 4.064 4.320 -0.022 0.000 0.207 204 K C 2.064 178.654 176.600 -0.016 0.000 1.049 204 K CA 1.513 57.791 56.287 -0.015 0.000 0.931 204 K CB -0.193 32.295 32.500 -0.021 0.000 0.714 204 K HN 0.353 nan 8.250 nan 0.000 0.440 205 E N 1.493 121.691 120.200 -0.002 0.000 2.038 205 E HA -0.219 4.117 4.350 -0.022 0.000 0.195 205 E C 2.073 178.677 176.600 0.007 0.000 1.000 205 E CA 1.647 58.047 56.400 -0.001 0.000 0.803 205 E CB -0.144 29.564 29.700 0.014 0.000 0.750 205 E HN 0.433 nan 8.360 nan 0.000 0.448 206 I N -1.712 118.885 120.570 0.045 0.000 2.439 206 I HA -0.123 4.033 4.170 -0.022 0.000 0.251 206 I C 2.102 178.244 176.117 0.042 0.000 1.139 206 I CA 0.642 61.996 61.300 0.089 0.000 1.438 206 I CB -0.249 37.812 38.000 0.101 0.000 1.085 206 I HN -0.039 nan 8.210 nan 0.000 0.427 207 V N 1.758 121.660 119.914 -0.021 0.000 2.358 207 V HA -0.242 3.864 4.120 -0.022 0.000 0.246 207 V C 2.734 178.774 176.094 -0.091 0.000 1.047 207 V CA 2.304 64.569 62.300 -0.057 0.000 1.035 207 V CB -0.814 30.974 31.823 -0.059 0.000 0.658 207 V HN 0.398 nan 8.190 nan 0.000 0.452 208 K N 0.718 121.065 120.400 -0.088 0.000 2.057 208 K HA -0.172 4.135 4.320 -0.022 0.000 0.206 208 K C 2.168 178.663 176.600 -0.175 0.000 1.050 208 K CA 1.650 57.864 56.287 -0.123 0.000 0.935 208 K CB -0.296 32.151 32.500 -0.087 0.000 0.715 208 K HN 0.402 nan 8.250 nan 0.000 0.439 209 K N -1.146 119.146 120.400 -0.179 0.000 2.025 209 K HA -0.143 4.164 4.320 -0.022 0.000 0.207 209 K C 1.167 177.481 176.600 -0.478 0.000 1.049 209 K CA 1.820 57.903 56.287 -0.341 0.000 0.933 209 K CB -0.048 32.205 32.500 -0.412 0.000 0.714 209 K HN 0.342 nan 8.250 nan 0.000 0.438 210 H N -1.890 117.094 119.070 -0.143 0.000 2.885 210 H HA 0.272 4.815 4.556 -0.022 0.000 0.260 210 H C -0.144 175.069 175.328 -0.192 0.000 0.985 210 H CA 0.054 56.013 56.048 -0.148 0.000 1.210 210 H CB 1.216 30.901 29.762 -0.128 0.000 1.466 210 H HN -0.039 nan 8.280 nan 0.000 0.493 211 S N 1.176 116.804 115.700 -0.118 0.000 2.422 211 S HA 0.048 4.505 4.470 -0.022 0.000 0.226 211 S C 0.672 175.125 174.600 -0.245 0.000 1.242 211 S CA -0.432 57.677 58.200 -0.151 0.000 1.231 211 S CB 0.328 63.475 63.200 -0.088 0.000 1.067 211 S HN 0.487 nan 8.310 nan 0.000 0.462 212 Q N 0.178 119.673 119.800 -0.508 0.000 2.282 212 Q HA 0.286 4.613 4.340 -0.022 0.000 0.206 212 Q C -0.159 175.555 176.000 -0.477 0.000 0.878 212 Q CA 0.083 55.573 55.803 -0.521 0.000 0.944 212 Q CB -0.340 28.117 28.738 -0.467 0.000 1.100 212 Q HN 0.593 nan 8.270 nan 0.000 0.509 213 F N 1.284 121.227 119.950 -0.011 0.000 2.923 213 F HA 0.398 4.909 4.527 -0.027 0.000 0.314 213 F C -0.151 175.640 175.800 -0.014 0.000 1.196 213 F CA -1.075 56.914 58.000 -0.018 0.000 1.320 213 F CB 0.667 39.657 39.000 -0.016 0.000 0.953 213 F HN -0.003 nan 8.300 nan 0.000 0.505 214 I N 1.063 121.682 120.570 0.081 0.000 2.395 214 I HA 0.154 4.310 4.170 -0.022 0.000 0.289 214 I C 1.441 177.564 176.117 0.011 0.000 1.023 214 I CA -0.104 61.243 61.300 0.079 0.000 1.350 214 I CB 0.958 39.007 38.000 0.082 0.000 1.409 214 I HN 0.290 nan 8.210 nan 0.000 0.507 215 G N 6.204 114.939 108.800 -0.108 0.000 3.279 215 G HA2 0.083 4.030 3.960 -0.022 0.000 0.230 215 G HA3 0.083 4.030 3.960 -0.022 0.000 0.230 215 G C -0.202 174.241 174.900 -0.761 0.000 1.230 215 G CA 0.226 45.084 45.100 -0.403 0.000 0.891 215 G HN 0.486 nan 8.290 nan 0.000 0.518 216 Y N -0.622 119.702 120.300 0.040 0.000 2.534 216 Y HA 0.423 4.957 4.550 -0.026 0.000 0.345 216 Y C -2.240 173.687 175.900 0.045 0.000 1.031 216 Y CA -2.823 55.303 58.100 0.044 0.000 1.022 216 Y CB 2.006 40.499 38.460 0.055 0.000 1.292 216 Y HN -0.127 nan 8.280 nan 0.000 0.459 217 P HA 0.311 nan 4.420 nan 0.000 0.271 217 P C -0.722 176.658 177.300 0.134 0.000 1.216 217 P CA 0.200 63.379 63.100 0.130 0.000 0.776 217 P CB 1.034 32.805 31.700 0.119 0.000 0.881 218 I N 1.686 122.293 120.570 0.062 0.000 2.465 218 I HA 0.315 4.471 4.170 -0.022 0.000 0.291 218 I C 0.097 176.196 176.117 -0.029 0.000 1.014 218 I CA -0.399 60.917 61.300 0.025 0.000 1.093 218 I CB 2.095 40.097 38.000 0.005 0.000 1.267 218 I HN 0.145 nan 8.210 nan 0.000 0.431 219 T N 6.419 120.934 114.554 -0.065 0.000 2.829 219 T HA 0.496 4.832 4.350 -0.022 0.000 0.280 219 T C -0.685 173.829 174.700 -0.310 0.000 0.999 219 T CA -0.454 61.498 62.100 -0.246 0.000 0.983 219 T CB 1.940 70.583 68.868 -0.375 0.000 0.968 219 T HN 0.264 nan 8.240 nan 0.000 0.446 220 L N 3.722 124.728 121.223 -0.363 0.000 2.287 220 L HA 0.639 4.966 4.340 -0.022 0.000 0.287 220 L C -1.575 175.078 176.870 -0.362 0.000 1.022 220 L CA -0.551 54.153 54.840 -0.226 0.000 0.814 220 L CB 0.030 42.023 42.059 -0.111 0.000 1.217 220 L HN 0.522 nan 8.230 nan 0.000 0.420 221 F N 5.209 125.157 119.950 -0.002 0.000 2.385 221 F HA 0.492 5.005 4.527 -0.024 0.000 0.360 221 F C 0.011 175.813 175.800 0.003 0.000 1.122 221 F CA -0.621 57.379 58.000 0.000 0.000 1.090 221 F CB 1.481 40.479 39.000 -0.003 0.000 1.150 221 F HN 0.112 nan 8.300 nan 0.000 0.472 222 V N 2.894 122.891 119.914 0.138 0.000 2.347 222 V HA 0.236 4.343 4.120 -0.022 0.000 0.280 222 V C -0.057 176.088 176.094 0.086 0.000 1.021 222 V CA -0.935 61.417 62.300 0.086 0.000 0.847 222 V CB 1.324 33.171 31.823 0.039 0.000 0.990 222 V HN 0.609 nan 8.190 nan 0.000 0.444 223 E N 5.179 125.423 120.200 0.073 0.000 2.366 223 E HA 0.457 4.793 4.350 -0.022 0.000 0.266 223 E C -0.320 176.305 176.600 0.041 0.000 1.015 223 E CA 0.402 56.835 56.400 0.055 0.000 0.906 223 E CB 0.469 30.194 29.700 0.042 0.000 0.979 223 E HN 0.568 nan 8.360 nan 0.000 0.443 224 K N 0.000 120.423 120.400 0.038 0.000 2.780 224 K HA 0.000 4.307 4.320 -0.022 0.000 0.191 224 K CA 0.000 56.304 56.287 0.028 0.000 0.838 224 K CB 0.000 32.515 32.500 0.025 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543