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 1ci1_1_A DATA FIRST_RESID 4 DATA SEQUENCE KPQPIAAANW KCNGSESLLV PLIETLNAAT FDHDVQCVVA PTFLHIPMTK DATA SEQUENCE ARLTNPKFQI AAQNAITRSG AFTGEVSLQI LKDYGISWVV LGHSERRLYY DATA SEQUENCE GETNEIVAEK VAQACAAGFH VIVCVGETNE EREAGRTAAV VLTQLAAVAQ DATA SEQUENCE KLSKEAWSRV VIAYEPVWAI GTGKVATPQQ AQEVHELLRR WVRSKLGTDI DATA SEQUENCE AAQLRILYGG SVTAKNARTL YQMRDINGFL VGGASLKPEF VEIIEATK 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.626 176.600 0.044 0.000 0.988 4 K CA 0.000 56.293 56.287 0.009 0.000 0.838 4 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 5 P HA 0.096 nan 4.420 nan 0.000 0.276 5 P C -0.744 176.608 177.300 0.087 0.000 1.261 5 P CA -0.614 62.527 63.100 0.068 0.000 0.800 5 P CB 0.629 32.372 31.700 0.071 0.000 1.066 6 Q N 1.504 121.351 119.800 0.079 0.000 2.320 6 Q HA -0.005 4.334 4.340 -0.001 0.000 0.311 6 Q C -1.829 174.216 176.000 0.075 0.000 1.083 6 Q CA -0.896 54.949 55.803 0.070 0.000 1.001 6 Q CB -0.007 28.759 28.738 0.046 0.000 1.074 6 Q HN 0.249 nan 8.270 nan 0.000 0.379 7 P HA 0.159 nan 4.420 nan 0.000 0.272 7 P C -0.661 176.618 177.300 -0.034 0.000 1.223 7 P CA 0.222 63.357 63.100 0.059 0.000 0.784 7 P CB 0.739 32.460 31.700 0.034 0.000 0.923 8 I N 0.832 121.381 120.570 -0.035 0.000 2.498 8 I HA 0.486 4.656 4.170 -0.001 0.000 0.290 8 I C -0.245 175.827 176.117 -0.075 0.000 1.032 8 I CA -0.949 60.307 61.300 -0.073 0.000 1.073 8 I CB 2.115 40.123 38.000 0.014 0.000 1.251 8 I HN 0.300 nan 8.210 nan 0.000 0.426 9 A N 5.407 128.146 122.820 -0.135 0.000 2.293 9 A HA 0.866 5.186 4.320 -0.001 0.000 0.312 9 A C -0.494 177.140 177.584 0.085 0.000 1.309 9 A CA -0.435 51.581 52.037 -0.034 0.000 0.839 9 A CB 0.845 19.677 19.000 -0.280 0.000 1.155 9 A HN 0.738 nan 8.150 nan 0.000 0.501 10 A N 1.938 124.875 122.820 0.194 0.000 2.330 10 A HA 0.828 5.147 4.320 -0.001 0.000 0.327 10 A C 0.107 177.748 177.584 0.095 0.000 1.155 10 A CA -0.008 52.095 52.037 0.110 0.000 0.803 10 A CB 1.127 20.148 19.000 0.035 0.000 1.208 10 A HN 2.017 nan 8.150 nan 0.000 0.477 11 A N 2.376 125.092 122.820 -0.174 0.000 2.287 11 A HA 0.612 4.932 4.320 -0.001 0.000 0.317 11 A C -0.372 176.962 177.584 -0.417 0.000 1.220 11 A CA -0.619 51.122 52.037 -0.493 0.000 0.835 11 A CB 0.265 18.689 19.000 -0.959 0.000 1.180 11 A HN 0.739 nan 8.150 nan 0.000 0.500 12 N N 2.897 121.462 118.700 -0.224 0.000 2.621 12 N HA 0.186 4.926 4.740 -0.001 0.000 0.237 12 N C 0.009 175.515 175.510 -0.006 0.000 0.997 12 N CA -0.701 52.252 53.050 -0.162 0.000 0.918 12 N CB 0.237 38.673 38.487 -0.086 0.000 1.122 12 N HN 0.671 nan 8.380 nan 0.000 0.510 13 W N 3.306 124.523 121.300 -0.139 0.000 2.699 13 W HA 0.107 4.766 4.660 -0.000 0.000 0.249 13 W C 1.046 177.503 176.519 -0.103 0.000 1.280 13 W CA -0.221 57.053 57.345 -0.119 0.000 1.345 13 W CB -0.623 28.777 29.460 -0.100 0.000 1.128 13 W HN 0.512 nan 8.180 nan 0.000 0.642 14 K N -1.161 119.277 120.400 0.063 0.000 2.009 14 K HA -0.352 3.968 4.320 -0.001 0.000 0.262 14 K C 0.290 176.898 176.600 0.012 0.000 1.647 14 K CA 1.305 57.576 56.287 -0.027 0.000 0.655 14 K CB -1.619 30.858 32.500 -0.038 0.000 0.797 14 K HN 0.029 nan 8.250 nan 0.000 0.855 15 C N 3.616 122.918 119.300 0.002 0.000 2.615 15 C HA 0.262 4.722 4.460 -0.001 0.000 0.503 15 C C -0.572 174.438 174.990 0.033 0.000 1.039 15 C CA -0.255 58.771 59.018 0.014 0.000 1.226 15 C CB -2.336 25.409 27.740 0.008 0.000 1.447 15 C HN 0.361 nan 8.230 nan 0.000 0.572 16 N N 1.208 119.944 118.700 0.060 0.000 2.610 16 N HA 0.702 5.442 4.740 -0.001 0.000 0.264 16 N C -0.579 174.952 175.510 0.036 0.000 1.348 16 N CA 0.268 53.335 53.050 0.028 0.000 0.819 16 N CB 2.068 40.543 38.487 -0.019 0.000 1.521 16 N HN 0.732 nan 8.380 nan 0.000 0.497 17 G N 0.006 108.774 108.800 -0.054 0.000 2.525 17 G HA2 0.245 4.205 3.960 -0.001 0.000 0.685 17 G HA3 0.245 4.205 3.960 -0.001 0.000 0.685 17 G C -1.198 173.622 174.900 -0.133 0.000 1.285 17 G CA -0.268 44.722 45.100 -0.183 0.000 0.849 17 G HN 1.012 nan 8.290 nan 0.000 0.653 18 S N -0.602 114.921 115.700 -0.294 0.000 2.570 18 S HA 0.697 5.166 4.470 -0.001 0.000 0.270 18 S C 0.766 175.215 174.600 -0.253 0.000 1.149 18 S CA 0.288 58.382 58.200 -0.177 0.000 0.837 18 S CB 1.885 65.035 63.200 -0.084 0.000 1.124 18 S HN 0.889 nan 8.310 nan 0.000 0.465 19 E N 1.709 121.828 120.200 -0.136 0.000 2.038 19 E HA -0.178 4.172 4.350 -0.001 0.000 0.195 19 E C 2.047 178.579 176.600 -0.113 0.000 1.000 19 E CA 1.803 58.136 56.400 -0.112 0.000 0.803 19 E CB -0.517 29.166 29.700 -0.028 0.000 0.750 19 E HN 0.840 nan 8.360 nan 0.000 0.448 20 S N 1.124 116.770 115.700 -0.089 0.000 2.442 20 S HA -0.122 4.347 4.470 -0.001 0.000 0.236 20 S C 2.045 176.578 174.600 -0.112 0.000 1.007 20 S CA 0.807 58.958 58.200 -0.082 0.000 0.965 20 S CB -0.320 62.844 63.200 -0.060 0.000 0.773 20 S HN 0.246 nan 8.310 nan 0.000 0.504 21 L N 0.148 121.279 121.223 -0.154 0.000 2.202 21 L HA 0.306 4.646 4.340 -0.001 0.000 0.205 21 L C 2.196 178.916 176.870 -0.251 0.000 1.083 21 L CA 0.779 55.505 54.840 -0.191 0.000 0.790 21 L CB -0.122 41.807 42.059 -0.216 0.000 0.942 21 L HN 0.273 nan 8.230 nan 0.000 0.452 22 L N -1.545 119.500 121.223 -0.298 0.000 2.179 22 L HA -0.100 4.240 4.340 -0.001 0.000 0.208 22 L C 2.426 179.183 176.870 -0.188 0.000 1.096 22 L CA 0.317 54.956 54.840 -0.335 0.000 0.779 22 L CB -0.485 41.339 42.059 -0.392 0.000 0.922 22 L HN 0.065 nan 8.230 nan 0.000 0.443 23 V N 0.852 120.686 119.914 -0.133 0.000 2.231 23 V HA -0.208 3.912 4.120 -0.001 0.000 0.248 23 V C -0.090 175.960 176.094 -0.073 0.000 1.054 23 V CA 2.353 64.605 62.300 -0.080 0.000 1.015 23 V CB -1.546 30.241 31.823 -0.061 0.000 0.638 23 V HN 0.347 nan 8.190 nan 0.000 0.444 24 P HA -0.128 nan 4.420 nan 0.000 0.216 24 P C 1.891 179.151 177.300 -0.066 0.000 1.153 24 P CA 1.127 64.188 63.100 -0.066 0.000 0.848 24 P CB -0.100 31.561 31.700 -0.066 0.000 0.787 25 L N -0.675 120.490 121.223 -0.096 0.000 2.042 25 L HA -0.133 4.206 4.340 -0.001 0.000 0.210 25 L C 2.219 179.071 176.870 -0.031 0.000 1.076 25 L CA 1.814 56.606 54.840 -0.081 0.000 0.749 25 L CB -1.112 40.836 42.059 -0.185 0.000 0.893 25 L HN -0.157 nan 8.230 nan 0.000 0.432 26 I N -0.706 119.841 120.570 -0.038 0.000 2.394 26 I HA -0.254 3.916 4.170 -0.001 0.000 0.251 26 I C 2.380 178.465 176.117 -0.053 0.000 1.136 26 I CA 1.131 62.421 61.300 -0.017 0.000 1.425 26 I CB -0.262 37.741 38.000 0.005 0.000 1.079 26 I HN 0.372 nan 8.210 nan 0.000 0.425 27 E N 0.245 120.416 120.200 -0.047 0.000 2.051 27 E HA -0.199 4.151 4.350 -0.001 0.000 0.192 27 E C 2.112 178.682 176.600 -0.051 0.000 0.991 27 E CA 1.953 58.324 56.400 -0.049 0.000 0.799 27 E CB -0.062 29.613 29.700 -0.041 0.000 0.748 27 E HN 0.435 nan 8.360 nan 0.000 0.449 28 T N 1.268 115.801 114.554 -0.035 0.000 2.759 28 T HA -0.148 4.201 4.350 -0.001 0.000 0.269 28 T C 1.700 176.382 174.700 -0.030 0.000 1.042 28 T CA 0.711 62.798 62.100 -0.021 0.000 1.140 28 T CB -0.124 68.751 68.868 0.011 0.000 0.864 28 T HN -0.011 nan 8.240 nan 0.000 0.455 29 L N 1.638 122.835 121.223 -0.044 0.000 2.141 29 L HA 0.055 4.394 4.340 -0.001 0.000 0.209 29 L C 2.098 178.843 176.870 -0.209 0.000 1.094 29 L CA 1.372 56.140 54.840 -0.121 0.000 0.763 29 L CB -0.777 41.128 42.059 -0.258 0.000 0.908 29 L HN 0.174 nan 8.230 nan 0.000 0.437 30 N N -0.961 117.642 118.700 -0.162 0.000 2.409 30 N HA 0.022 4.762 4.740 -0.001 0.000 0.179 30 N C 1.677 177.126 175.510 -0.103 0.000 1.032 30 N CA 1.041 54.011 53.050 -0.132 0.000 0.898 30 N CB 0.123 38.553 38.487 -0.096 0.000 0.971 30 N HN 0.329 nan 8.380 nan 0.000 0.441 31 A N 0.158 122.917 122.820 -0.101 0.000 2.095 31 A HA 0.415 4.735 4.320 -0.001 0.000 0.212 31 A C 1.056 178.549 177.584 -0.150 0.000 1.162 31 A CA 0.156 52.135 52.037 -0.098 0.000 0.753 31 A CB -0.140 18.817 19.000 -0.073 0.000 0.840 31 A HN 0.179 nan 8.150 nan 0.000 0.468 32 A N 1.004 123.701 122.820 -0.205 0.000 2.476 32 A HA 0.462 4.782 4.320 -0.001 0.000 0.275 32 A C 0.070 177.311 177.584 -0.571 0.000 1.133 32 A CA 0.298 52.089 52.037 -0.410 0.000 0.797 32 A CB -0.585 18.140 19.000 -0.457 0.000 1.081 32 A HN 0.191 nan 8.150 nan 0.000 0.510 33 T N 4.643 118.914 114.554 -0.473 0.000 2.929 33 T HA 0.436 4.785 4.350 -0.001 0.000 0.331 33 T C -0.495 174.017 174.700 -0.313 0.000 1.120 33 T CA 0.017 61.922 62.100 -0.325 0.000 0.973 33 T CB -0.627 68.155 68.868 -0.143 0.000 1.036 33 T HN 0.356 nan 8.240 nan 0.000 0.502 34 F N 1.502 121.471 119.950 0.031 0.000 2.399 34 F HA 0.324 4.850 4.527 -0.000 0.000 0.342 34 F C 1.259 177.059 175.800 -0.001 0.000 1.106 34 F CA -1.037 56.973 58.000 0.017 0.000 1.196 34 F CB 0.718 39.690 39.000 -0.047 0.000 1.163 34 F HN 0.440 nan 8.300 nan 0.000 0.547 35 D N -1.399 119.135 120.400 0.223 0.000 2.379 35 D HA -0.059 4.581 4.640 -0.001 0.000 0.218 35 D C 0.666 177.039 176.300 0.122 0.000 1.006 35 D CA 0.386 54.465 54.000 0.133 0.000 0.893 35 D CB 0.090 40.958 40.800 0.112 0.000 1.019 35 D HN 0.499 nan 8.370 nan 0.000 0.503 36 H N 0.538 119.647 119.070 0.064 0.000 2.671 36 H HA 0.148 4.704 4.556 -0.001 0.000 0.372 36 H C -0.409 174.924 175.328 0.008 0.000 1.227 36 H CA -0.091 55.972 56.048 0.026 0.000 1.426 36 H CB 0.488 30.253 29.762 0.005 0.000 1.480 36 H HN -0.158 nan 8.280 nan 0.000 0.611 37 D N 1.168 121.537 120.400 -0.051 0.000 2.363 37 D HA 0.244 4.883 4.640 -0.001 0.000 0.263 37 D C -0.970 175.181 176.300 -0.249 0.000 1.258 37 D CA 0.113 54.043 54.000 -0.117 0.000 0.907 37 D CB -0.102 40.697 40.800 -0.002 0.000 1.107 37 D HN 0.405 nan 8.370 nan 0.000 0.495 38 V N 3.759 123.461 119.914 -0.353 0.000 2.891 38 V HA 0.336 4.456 4.120 -0.001 0.000 0.304 38 V C -1.632 174.276 176.094 -0.311 0.000 1.171 38 V CA -0.785 61.291 62.300 -0.374 0.000 0.943 38 V CB 2.198 33.627 31.823 -0.657 0.000 1.037 38 V HN 0.516 nan 8.190 nan 0.000 0.427 39 Q N 5.103 124.742 119.800 -0.268 0.000 2.340 39 Q HA 0.584 4.923 4.340 -0.001 0.000 0.259 39 Q C -1.046 174.689 176.000 -0.442 0.000 0.964 39 Q CA -0.076 55.542 55.803 -0.309 0.000 0.900 39 Q CB 1.240 29.846 28.738 -0.219 0.000 1.228 39 Q HN 0.876 nan 8.270 nan 0.000 0.449 40 C N 3.346 122.284 119.300 -0.603 0.000 2.358 40 C HA 0.863 5.323 4.460 -0.001 0.000 0.342 40 C C -0.571 174.019 174.990 -0.668 0.000 1.234 40 C CA -0.674 57.868 59.018 -0.793 0.000 1.969 40 C CB 0.883 27.625 27.740 -1.663 0.000 2.346 40 C HN 0.697 nan 8.230 nan 0.000 0.525 41 V N 3.273 122.923 119.914 -0.438 0.000 2.686 41 V HA 0.611 4.730 4.120 -0.001 0.000 0.306 41 V C -0.484 175.505 176.094 -0.176 0.000 1.065 41 V CA -0.464 61.610 62.300 -0.377 0.000 0.894 41 V CB 1.811 33.315 31.823 -0.533 0.000 1.004 41 V HN 0.777 nan 8.190 nan 0.000 0.424 42 V N 1.286 121.088 119.914 -0.186 0.000 2.555 42 V HA 1.000 5.119 4.120 -0.001 0.000 0.302 42 V C 0.090 175.874 176.094 -0.516 0.000 1.038 42 V CA -0.795 61.245 62.300 -0.433 0.000 0.887 42 V CB 1.665 33.210 31.823 -0.463 0.000 0.991 42 V HN 1.139 nan 8.190 nan 0.000 0.434 43 A N 5.947 128.359 122.820 -0.680 0.000 2.536 43 A HA 0.906 5.225 4.320 -0.001 0.000 0.329 43 A C -2.679 174.610 177.584 -0.492 0.000 1.321 43 A CA -1.597 50.171 52.037 -0.448 0.000 0.804 43 A CB 0.696 19.533 19.000 -0.272 0.000 1.126 43 A HN 0.723 nan 8.150 nan 0.000 0.480 44 P HA 0.421 nan 4.420 nan 0.000 0.281 44 P C 0.521 177.814 177.300 -0.012 0.000 1.281 44 P CA -0.213 62.908 63.100 0.035 0.000 0.811 44 P CB 0.594 32.429 31.700 0.224 0.000 1.154 45 T N -2.487 112.124 114.554 0.095 0.000 2.813 45 T HA 0.146 4.495 4.350 -0.001 0.000 0.297 45 T C 1.019 175.649 174.700 -0.117 0.000 1.036 45 T CA 0.025 62.059 62.100 -0.111 0.000 1.044 45 T CB -0.404 68.434 68.868 -0.050 0.000 0.993 45 T HN 0.083 nan 8.240 nan 0.000 0.535 46 F N 0.411 120.326 119.950 -0.059 0.000 2.126 46 F HA 0.020 4.547 4.527 -0.001 0.000 0.299 46 F C 2.210 177.936 175.800 -0.122 0.000 1.096 46 F CA 0.908 58.856 58.000 -0.088 0.000 1.255 46 F CB -1.036 37.906 39.000 -0.097 0.000 0.997 46 F HN 0.421 nan 8.300 nan 0.000 0.479 47 L N -0.692 120.531 121.223 0.001 0.000 2.275 47 L HA -0.169 4.171 4.340 -0.001 0.000 0.215 47 L C 1.681 178.467 176.870 -0.141 0.000 1.119 47 L CA 1.966 56.723 54.840 -0.138 0.000 0.790 47 L CB -0.764 41.129 42.059 -0.278 0.000 0.919 47 L HN 0.237 nan 8.230 nan 0.000 0.443 48 H N -2.195 116.920 119.070 0.075 0.000 2.586 48 H HA 0.211 4.767 4.556 -0.001 0.000 0.273 48 H C 2.030 177.421 175.328 0.105 0.000 0.997 48 H CA 0.005 56.110 56.048 0.095 0.000 1.177 48 H CB 0.378 30.221 29.762 0.135 0.000 1.471 48 H HN 0.279 nan 8.280 nan 0.000 0.538 49 I N 1.333 121.995 120.570 0.152 0.000 2.226 49 I HA -0.142 4.028 4.170 -0.001 0.000 0.245 49 I C -0.690 175.513 176.117 0.143 0.000 1.100 49 I CA 0.832 62.201 61.300 0.115 0.000 1.374 49 I CB -0.916 37.115 38.000 0.051 0.000 1.057 49 I HN 0.209 nan 8.210 nan 0.000 0.413 50 P HA -0.224 nan 4.420 nan 0.000 0.215 50 P C 1.910 179.328 177.300 0.197 0.000 1.157 50 P CA 1.781 65.002 63.100 0.202 0.000 0.874 50 P CB -0.191 31.591 31.700 0.137 0.000 0.790 51 M N -2.414 117.285 119.600 0.164 0.000 2.254 51 M HA -0.050 4.430 4.480 -0.001 0.000 0.265 51 M C 1.491 177.867 176.300 0.127 0.000 1.066 51 M CA 2.186 57.566 55.300 0.133 0.000 1.123 51 M CB -1.551 31.121 32.600 0.121 0.000 1.388 51 M HN -0.235 nan 8.290 nan 0.000 0.425 52 T N 1.180 115.829 114.554 0.158 0.000 2.777 52 T HA -0.110 4.240 4.350 -0.001 0.000 0.266 52 T C 1.818 176.585 174.700 0.112 0.000 1.040 52 T CA 1.754 63.944 62.100 0.149 0.000 1.141 52 T CB -0.256 68.721 68.868 0.182 0.000 0.868 52 T HN 0.487 nan 8.240 nan 0.000 0.444 53 K N 0.978 121.461 120.400 0.138 0.000 2.365 53 K HA 0.110 4.430 4.320 -0.001 0.000 0.199 53 K C 2.211 178.867 176.600 0.094 0.000 1.045 53 K CA 0.796 57.160 56.287 0.129 0.000 0.962 53 K CB -0.129 32.496 32.500 0.208 0.000 0.759 53 K HN 0.309 nan 8.250 nan 0.000 0.469 54 A N 1.013 123.890 122.820 0.095 0.000 1.943 54 A HA 0.006 4.326 4.320 -0.001 0.000 0.213 54 A C 1.866 179.474 177.584 0.041 0.000 1.181 54 A CA 0.495 52.571 52.037 0.065 0.000 0.653 54 A CB -0.023 19.021 19.000 0.073 0.000 0.833 54 A HN 0.258 nan 8.150 nan 0.000 0.451 55 R N -1.491 119.034 120.500 0.042 0.000 2.175 55 R HA 0.220 4.560 4.340 -0.001 0.000 0.202 55 R C -0.081 176.219 176.300 0.000 0.000 1.018 55 R CA -0.232 55.879 56.100 0.019 0.000 1.029 55 R CB -0.273 30.037 30.300 0.017 0.000 0.959 55 R HN 0.354 nan 8.270 nan 0.000 0.480 56 L N 2.993 124.219 121.223 0.005 0.000 2.565 56 L HA -0.005 4.335 4.340 -0.001 0.000 0.275 56 L C 0.946 177.801 176.870 -0.024 0.000 1.137 56 L CA 0.896 55.714 54.840 -0.037 0.000 0.915 56 L CB 0.846 42.887 42.059 -0.031 0.000 1.232 56 L HN 0.169 nan 8.230 nan 0.000 0.473 57 T N -0.061 114.469 114.554 -0.041 0.000 3.023 57 T HA 0.126 4.476 4.350 -0.001 0.000 0.253 57 T C 0.867 175.568 174.700 0.001 0.000 1.038 57 T CA -0.362 61.730 62.100 -0.013 0.000 0.962 57 T CB -0.365 68.494 68.868 -0.014 0.000 1.018 57 T HN 0.491 nan 8.240 nan 0.000 0.521 58 N N 3.846 122.536 118.700 -0.017 0.000 2.427 58 N HA 0.106 4.845 4.740 -0.001 0.000 0.269 58 N C -1.373 174.236 175.510 0.164 0.000 1.235 58 N CA -1.610 51.482 53.050 0.069 0.000 0.934 58 N CB 1.557 40.088 38.487 0.073 0.000 1.121 58 N HN 0.169 nan 8.380 nan 0.000 0.480 59 P HA -0.141 nan 4.420 nan 0.000 0.223 59 P C 0.432 177.789 177.300 0.095 0.000 1.144 59 P CA 1.197 64.349 63.100 0.088 0.000 0.783 59 P CB 0.384 32.115 31.700 0.053 0.000 0.771 60 K N -1.530 118.961 120.400 0.151 0.000 2.487 60 K HA 0.095 4.415 4.320 -0.001 0.000 0.192 60 K C 0.333 176.894 176.600 -0.064 0.000 1.027 60 K CA 0.209 56.522 56.287 0.044 0.000 1.054 60 K CB -0.058 32.479 32.500 0.061 0.000 0.824 60 K HN 0.197 nan 8.250 nan 0.000 0.510 61 F N 0.932 120.856 119.950 -0.043 0.000 2.458 61 F HA 0.285 4.812 4.527 -0.000 0.000 0.330 61 F C 0.584 176.301 175.800 -0.139 0.000 1.082 61 F CA -0.570 57.380 58.000 -0.083 0.000 0.995 61 F CB 1.356 40.345 39.000 -0.019 0.000 1.170 61 F HN -0.235 nan 8.300 nan 0.000 0.478 62 Q N 2.350 122.095 119.800 -0.092 0.000 2.423 62 Q HA 0.559 4.899 4.340 -0.001 0.000 0.278 62 Q C -1.032 174.876 176.000 -0.154 0.000 1.097 62 Q CA -0.699 54.987 55.803 -0.195 0.000 0.809 62 Q CB 3.332 31.723 28.738 -0.577 0.000 1.391 62 Q HN 0.579 nan 8.270 nan 0.000 0.428 63 I N 1.005 121.545 120.570 -0.049 0.000 2.377 63 I HA 0.675 4.845 4.170 -0.001 0.000 0.293 63 I C -0.187 175.972 176.117 0.070 0.000 0.987 63 I CA -0.724 60.567 61.300 -0.015 0.000 1.185 63 I CB 1.794 39.820 38.000 0.043 0.000 1.341 63 I HN 0.522 nan 8.210 nan 0.000 0.455 64 A N 4.479 127.320 122.820 0.036 0.000 2.386 64 A HA 0.934 5.254 4.320 -0.001 0.000 0.308 64 A C -0.625 176.994 177.584 0.059 0.000 1.128 64 A CA -0.629 51.502 52.037 0.156 0.000 0.789 64 A CB 1.597 20.713 19.000 0.193 0.000 1.325 64 A HN 0.766 nan 8.150 nan 0.000 0.437 65 A N -0.374 122.510 122.820 0.106 0.000 2.295 65 A HA 0.564 4.883 4.320 -0.001 0.000 0.318 65 A C 0.408 177.929 177.584 -0.104 0.000 1.134 65 A CA -0.432 51.599 52.037 -0.009 0.000 0.827 65 A CB 0.557 19.654 19.000 0.162 0.000 1.136 65 A HN 0.852 nan 8.150 nan 0.000 0.493 66 Q N -0.279 119.341 119.800 -0.300 0.000 2.451 66 Q HA 0.050 4.390 4.340 -0.001 0.000 0.206 66 Q C -0.063 175.840 176.000 -0.161 0.000 0.947 66 Q CA 0.630 56.287 55.803 -0.244 0.000 0.937 66 Q CB 0.120 28.661 28.738 -0.329 0.000 1.025 66 Q HN 0.746 nan 8.270 nan 0.000 0.511 67 N N -1.364 117.272 118.700 -0.107 0.000 3.465 67 N HA 0.510 5.250 4.740 -0.001 0.000 0.244 67 N C -2.204 173.412 175.510 0.176 0.000 1.454 67 N CA 0.088 53.152 53.050 0.025 0.000 0.865 67 N CB 0.756 39.260 38.487 0.027 0.000 1.439 67 N HN -0.045 nan 8.380 nan 0.000 0.480 68 A N -0.101 122.766 122.820 0.079 0.000 2.549 68 A HA 0.603 4.923 4.320 -0.001 0.000 0.291 68 A C -1.605 175.928 177.584 -0.086 0.000 1.034 68 A CA -0.411 51.633 52.037 0.012 0.000 0.655 68 A CB 0.088 19.043 19.000 -0.075 0.000 1.299 68 A HN 0.963 nan 8.150 nan 0.000 0.427 69 I N -1.813 118.674 120.570 -0.138 0.000 2.797 69 I HA 0.725 4.894 4.170 -0.001 0.000 0.307 69 I C 1.256 177.251 176.117 -0.204 0.000 1.033 69 I CA -0.105 61.077 61.300 -0.197 0.000 1.071 69 I CB 2.080 39.911 38.000 -0.282 0.000 1.255 69 I HN 0.823 nan 8.210 nan 0.000 0.445 70 T N 0.223 114.648 114.554 -0.215 0.000 2.881 70 T HA -0.029 4.321 4.350 -0.001 0.000 0.270 70 T C 0.746 175.368 174.700 -0.130 0.000 1.068 70 T CA 0.843 62.842 62.100 -0.169 0.000 1.131 70 T CB -0.335 68.444 68.868 -0.147 0.000 0.871 70 T HN 0.875 nan 8.240 nan 0.000 0.479 71 R N -0.424 119.986 120.500 -0.151 0.000 2.739 71 R HA 0.670 5.010 4.340 -0.001 0.000 0.271 71 R C -1.360 174.957 176.300 0.028 0.000 1.010 71 R CA -0.859 55.215 56.100 -0.043 0.000 0.897 71 R CB 1.209 31.514 30.300 0.009 0.000 1.236 71 R HN -0.036 nan 8.270 nan 0.000 0.466 72 S N -0.467 115.285 115.700 0.086 0.000 2.632 72 S HA 0.796 5.266 4.470 -0.001 0.000 0.267 72 S C 0.279 175.017 174.600 0.230 0.000 1.276 72 S CA 0.559 58.838 58.200 0.131 0.000 0.998 72 S CB 1.334 64.575 63.200 0.069 0.000 0.953 72 S HN 0.957 nan 8.310 nan 0.000 0.547 73 G N -0.068 108.846 108.800 0.190 0.000 2.334 73 G HA2 0.357 4.317 3.960 -0.001 0.000 0.249 73 G HA3 0.357 4.317 3.960 -0.001 0.000 0.249 73 G C -0.919 173.870 174.900 -0.185 0.000 1.327 73 G CA -0.361 44.756 45.100 0.028 0.000 0.979 73 G HN 1.021 nan 8.290 nan 0.000 0.471 74 A N -0.035 122.453 122.820 -0.554 0.000 3.048 74 A HA 0.635 4.955 4.320 -0.001 0.000 0.264 74 A C -0.570 176.489 177.584 -0.875 0.000 1.796 74 A CA 0.165 51.859 52.037 -0.572 0.000 1.445 74 A CB -1.324 17.398 19.000 -0.463 0.000 1.074 74 A HN 0.929 nan 8.150 nan 0.000 0.621 75 F N 0.265 120.194 119.950 -0.035 0.000 2.622 75 F HA 0.198 4.725 4.527 -0.001 0.000 0.338 75 F C 0.689 176.459 175.800 -0.049 0.000 1.334 75 F CA -0.671 57.305 58.000 -0.039 0.000 1.179 75 F CB 0.446 39.419 39.000 -0.044 0.000 1.471 75 F HN 0.122 nan 8.300 nan 0.000 0.576 76 T N 1.205 115.782 114.554 0.039 0.000 2.849 76 T HA 0.295 4.645 4.350 -0.001 0.000 0.289 76 T C 1.249 175.960 174.700 0.018 0.000 1.010 76 T CA 1.776 63.883 62.100 0.011 0.000 1.161 76 T CB 0.340 69.202 68.868 -0.010 0.000 0.989 76 T HN 1.012 nan 8.240 nan 0.000 0.523 77 G N 2.905 111.697 108.800 -0.013 0.000 2.225 77 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.254 77 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.254 77 G C 0.062 174.922 174.900 -0.067 0.000 0.988 77 G CA -0.165 44.915 45.100 -0.033 0.000 0.625 77 G HN 0.638 nan 8.290 nan 0.000 0.527 78 E N -0.280 119.888 120.200 -0.053 0.000 2.250 78 E HA 0.675 5.024 4.350 -0.001 0.000 0.265 78 E C -0.196 176.273 176.600 -0.218 0.000 1.033 78 E CA -0.577 55.756 56.400 -0.111 0.000 0.888 78 E CB 2.214 31.885 29.700 -0.049 0.000 1.151 78 E HN 0.257 nan 8.360 nan 0.000 0.412 79 V N 1.211 120.916 119.914 -0.348 0.000 2.588 79 V HA 0.269 4.389 4.120 -0.001 0.000 0.304 79 V C 0.144 176.098 176.094 -0.234 0.000 1.042 79 V CA -0.714 61.330 62.300 -0.427 0.000 0.877 79 V CB 1.790 33.015 31.823 -0.997 0.000 0.996 79 V HN 0.776 nan 8.190 nan 0.000 0.425 80 S N 4.184 119.797 115.700 -0.144 0.000 2.713 80 S HA 0.590 5.060 4.470 -0.001 0.000 0.283 80 S C 0.875 175.437 174.600 -0.063 0.000 1.161 80 S CA -0.736 57.405 58.200 -0.099 0.000 0.999 80 S CB 1.258 64.426 63.200 -0.054 0.000 1.039 80 S HN 0.491 nan 8.310 nan 0.000 0.548 81 L N 0.479 121.645 121.223 -0.094 0.000 2.141 81 L HA -0.128 4.212 4.340 -0.001 0.000 0.209 81 L C 2.699 179.647 176.870 0.130 0.000 1.094 81 L CA 1.179 55.954 54.840 -0.108 0.000 0.763 81 L CB -0.586 41.313 42.059 -0.268 0.000 0.908 81 L HN 0.696 nan 8.230 nan 0.000 0.437 82 Q N -0.207 119.641 119.800 0.080 0.000 2.123 82 Q HA -0.100 4.239 4.340 -0.001 0.000 0.199 82 Q C 2.198 178.268 176.000 0.116 0.000 0.966 82 Q CA 1.360 57.229 55.803 0.109 0.000 0.845 82 Q CB -0.091 28.685 28.738 0.063 0.000 0.907 82 Q HN 0.468 nan 8.270 nan 0.000 0.439 83 I N -0.143 120.475 120.570 0.081 0.000 2.315 83 I HA -0.239 3.930 4.170 -0.001 0.000 0.248 83 I C 1.842 178.041 176.117 0.138 0.000 1.117 83 I CA 0.892 62.238 61.300 0.076 0.000 1.404 83 I CB -0.124 37.879 38.000 0.006 0.000 1.071 83 I HN 0.203 nan 8.210 nan 0.000 0.419 84 L N 0.570 121.898 121.223 0.176 0.000 2.046 84 L HA -0.239 4.101 4.340 -0.001 0.000 0.208 84 L C 2.621 179.683 176.870 0.321 0.000 1.077 84 L CA 1.438 56.447 54.840 0.282 0.000 0.747 84 L CB -0.493 41.795 42.059 0.382 0.000 0.896 84 L HN 0.205 nan 8.230 nan 0.000 0.432 85 K N 0.253 120.846 120.400 0.322 0.000 2.057 85 K HA -0.258 4.061 4.320 -0.001 0.000 0.207 85 K C 1.741 178.402 176.600 0.102 0.000 1.049 85 K CA 1.992 58.367 56.287 0.147 0.000 0.931 85 K CB -0.065 32.528 32.500 0.156 0.000 0.714 85 K HN 0.189 nan 8.250 nan 0.000 0.440 86 D N -0.705 119.773 120.400 0.129 0.000 2.218 86 D HA -0.206 4.434 4.640 -0.001 0.000 0.204 86 D C 1.467 177.834 176.300 0.113 0.000 0.976 86 D CA 0.861 54.920 54.000 0.098 0.000 0.853 86 D CB -0.026 40.834 40.800 0.099 0.000 0.939 86 D HN 0.313 nan 8.370 nan 0.000 0.481 87 Y N -0.299 120.031 120.300 0.050 0.000 2.546 87 Y HA 0.204 4.754 4.550 -0.001 0.000 0.287 87 Y C 1.560 177.486 175.900 0.044 0.000 1.158 87 Y CA 0.921 59.052 58.100 0.051 0.000 1.307 87 Y CB 0.381 38.884 38.460 0.071 0.000 1.036 87 Y HN 0.101 nan 8.280 nan 0.000 0.532 88 G N 0.481 109.332 108.800 0.086 0.000 2.132 88 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.234 88 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.234 88 G C -0.264 174.683 174.900 0.079 0.000 0.989 88 G CA 0.094 45.211 45.100 0.027 0.000 0.676 88 G HN 0.122 nan 8.290 nan 0.000 0.522 89 I N 1.709 122.363 120.570 0.139 0.000 2.353 89 I HA 0.510 4.679 4.170 -0.001 0.000 0.293 89 I C 1.215 177.304 176.117 -0.047 0.000 0.992 89 I CA 0.042 61.439 61.300 0.161 0.000 1.268 89 I CB 1.428 39.601 38.000 0.287 0.000 1.387 89 I HN 0.405 nan 8.210 nan 0.000 0.478 90 S N 3.246 118.944 115.700 -0.004 0.000 2.855 90 S HA 0.286 4.756 4.470 -0.001 0.000 0.249 90 S C -0.787 173.840 174.600 0.045 0.000 1.033 90 S CA -0.550 57.466 58.200 -0.308 0.000 1.038 90 S CB -0.081 63.012 63.200 -0.178 0.000 0.960 90 S HN 0.528 nan 8.310 nan 0.000 0.548 91 W N 0.469 121.891 121.300 0.203 0.000 2.883 91 W HA 0.736 5.395 4.660 -0.000 0.000 0.335 91 W C -1.035 175.666 176.519 0.304 0.000 1.083 91 W CA -0.749 56.755 57.345 0.265 0.000 1.233 91 W CB 2.077 31.607 29.460 0.117 0.000 1.412 91 W HN 0.044 nan 8.180 nan 0.000 0.490 92 V N 4.075 124.229 119.914 0.400 0.000 2.851 92 V HA 0.633 4.753 4.120 -0.001 0.000 0.307 92 V C -1.642 174.523 176.094 0.119 0.000 1.129 92 V CA -0.918 61.500 62.300 0.197 0.000 0.932 92 V CB 2.144 33.970 31.823 0.004 0.000 1.024 92 V HN 0.239 nan 8.190 nan 0.000 0.426 93 V N 7.647 127.605 119.914 0.074 0.000 2.432 93 V HA 0.550 4.670 4.120 -0.001 0.000 0.275 93 V C -0.089 176.016 176.094 0.018 0.000 1.043 93 V CA -0.256 62.078 62.300 0.056 0.000 0.925 93 V CB 1.148 32.996 31.823 0.041 0.000 0.985 93 V HN 0.692 nan 8.190 nan 0.000 0.466 94 L N 3.269 124.498 121.223 0.011 0.000 2.370 94 L HA 0.768 5.108 4.340 -0.001 0.000 0.266 94 L C 0.965 177.836 176.870 0.000 0.000 1.002 94 L CA -0.537 54.296 54.840 -0.011 0.000 0.818 94 L CB 1.988 44.013 42.059 -0.057 0.000 1.325 94 L HN 0.809 nan 8.230 nan 0.000 0.418 95 G N 0.277 109.080 108.800 0.006 0.000 2.221 95 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.265 95 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.265 95 G C 0.241 175.143 174.900 0.004 0.000 1.041 95 G CA 0.104 45.203 45.100 -0.002 0.000 0.807 95 G HN 0.808 nan 8.290 nan 0.000 0.502 96 H N 0.970 120.020 119.070 -0.034 0.000 2.897 96 H HA 0.240 4.796 4.556 -0.000 0.000 0.347 96 H C 2.074 177.368 175.328 -0.056 0.000 1.068 96 H CA 1.056 57.077 56.048 -0.044 0.000 1.426 96 H CB 0.939 30.684 29.762 -0.029 0.000 1.410 96 H HN 0.403 nan 8.280 nan 0.000 0.597 97 S N 3.075 118.518 115.700 -0.428 0.000 2.402 97 S HA -0.212 4.258 4.470 -0.001 0.000 0.233 97 S C 1.601 176.128 174.600 -0.122 0.000 1.030 97 S CA 1.606 59.654 58.200 -0.254 0.000 1.003 97 S CB -0.177 62.822 63.200 -0.335 0.000 0.813 97 S HN 0.772 nan 8.310 nan 0.000 0.477 98 E N 0.882 121.175 120.200 0.154 0.000 2.153 98 E HA -0.041 4.309 4.350 -0.001 0.000 0.194 98 E C 2.501 179.159 176.600 0.098 0.000 0.988 98 E CA 0.909 57.345 56.400 0.060 0.000 0.811 98 E CB -0.061 29.837 29.700 0.329 0.000 0.746 98 E HN 0.515 nan 8.360 nan 0.000 0.466 99 R N 0.107 120.739 120.500 0.220 0.000 2.119 99 R HA 0.056 4.396 4.340 -0.001 0.000 0.222 99 R C 2.219 178.599 176.300 0.133 0.000 1.088 99 R CA 0.516 56.788 56.100 0.287 0.000 0.984 99 R CB 0.014 30.438 30.300 0.206 0.000 0.884 99 R HN 0.098 nan 8.270 nan 0.000 0.447 100 R N 0.146 120.656 120.500 0.016 0.000 2.073 100 R HA -0.023 4.317 4.340 -0.001 0.000 0.229 100 R C 1.988 178.234 176.300 -0.089 0.000 1.120 100 R CA 0.875 56.954 56.100 -0.036 0.000 0.967 100 R CB -0.069 30.191 30.300 -0.068 0.000 0.862 100 R HN 0.066 nan 8.270 nan 0.000 0.436 101 L N -0.760 120.336 121.223 -0.211 0.000 2.162 101 L HA -0.049 4.291 4.340 -0.001 0.000 0.205 101 L C 1.851 178.569 176.870 -0.252 0.000 1.086 101 L CA 1.714 56.378 54.840 -0.292 0.000 0.778 101 L CB -0.801 40.965 42.059 -0.488 0.000 0.928 101 L HN 0.140 nan 8.230 nan 0.000 0.446 102 Y N -2.516 117.655 120.300 -0.216 0.000 2.479 102 Y HA 0.035 4.585 4.550 -0.001 0.000 0.283 102 Y C 1.170 176.666 175.900 -0.675 0.000 1.109 102 Y CA -0.262 57.528 58.100 -0.517 0.000 1.239 102 Y CB -0.478 37.467 38.460 -0.859 0.000 1.108 102 Y HN 0.058 nan 8.280 nan 0.000 0.548 103 Y N -0.297 120.098 120.300 0.159 0.000 2.751 103 Y HA 0.494 5.044 4.550 -0.001 0.000 0.289 103 Y C 1.437 177.368 175.900 0.052 0.000 1.110 103 Y CA -0.994 57.164 58.100 0.098 0.000 1.251 103 Y CB 0.322 38.837 38.460 0.092 0.000 1.178 103 Y HN 0.163 nan 8.280 nan 0.000 0.540 104 G N 1.037 109.894 108.800 0.095 0.000 2.390 104 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.299 104 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.299 104 G C -0.087 174.846 174.900 0.055 0.000 1.002 104 G CA 0.103 45.240 45.100 0.060 0.000 0.979 104 G HN 0.524 nan 8.290 nan 0.000 0.513 105 E N 1.197 121.430 120.200 0.055 0.000 2.001 105 E HA 0.304 4.654 4.350 -0.001 0.000 0.279 105 E C 1.102 177.705 176.600 0.004 0.000 1.045 105 E CA 0.183 56.602 56.400 0.032 0.000 0.833 105 E CB 0.564 30.290 29.700 0.043 0.000 1.077 105 E HN 0.517 nan 8.360 nan 0.000 0.397 106 T N 0.025 114.578 114.554 -0.002 0.000 2.849 106 T HA 0.116 4.466 4.350 -0.001 0.000 0.284 106 T C 1.067 175.755 174.700 -0.020 0.000 1.004 106 T CA -0.502 61.591 62.100 -0.011 0.000 1.021 106 T CB 0.962 69.825 68.868 -0.007 0.000 1.013 106 T HN 0.352 nan 8.240 nan 0.000 0.527 107 N N 0.461 119.147 118.700 -0.024 0.000 2.091 107 N HA -0.186 4.554 4.740 -0.001 0.000 0.193 107 N C 1.654 177.147 175.510 -0.029 0.000 1.021 107 N CA 1.512 54.543 53.050 -0.030 0.000 0.862 107 N CB -0.159 38.310 38.487 -0.031 0.000 1.018 107 N HN 0.671 nan 8.380 nan 0.000 0.429 108 E N 0.513 120.700 120.200 -0.022 0.000 2.106 108 E HA -0.077 4.273 4.350 -0.001 0.000 0.192 108 E C 1.820 178.403 176.600 -0.029 0.000 0.984 108 E CA 0.567 56.955 56.400 -0.021 0.000 0.806 108 E CB -0.071 29.621 29.700 -0.013 0.000 0.750 108 E HN 0.298 nan 8.360 nan 0.000 0.458 109 I N 0.197 120.751 120.570 -0.028 0.000 2.226 109 I HA -0.186 3.984 4.170 -0.001 0.000 0.245 109 I C 2.136 178.225 176.117 -0.048 0.000 1.100 109 I CA 0.854 62.133 61.300 -0.036 0.000 1.374 109 I CB -1.015 36.970 38.000 -0.025 0.000 1.057 109 I HN -0.008 nan 8.210 nan 0.000 0.413 110 V N 1.212 121.100 119.914 -0.043 0.000 2.295 110 V HA -0.242 3.878 4.120 -0.001 0.000 0.246 110 V C 2.790 178.843 176.094 -0.068 0.000 1.049 110 V CA 1.717 63.985 62.300 -0.053 0.000 1.024 110 V CB -1.208 30.587 31.823 -0.046 0.000 0.648 110 V HN 0.452 nan 8.190 nan 0.000 0.447 111 A N -0.663 122.121 122.820 -0.059 0.000 1.940 111 A HA -0.283 4.037 4.320 -0.001 0.000 0.219 111 A C 2.195 179.735 177.584 -0.073 0.000 1.176 111 A CA 2.096 54.094 52.037 -0.064 0.000 0.631 111 A CB -0.492 18.483 19.000 -0.042 0.000 0.814 111 A HN 0.621 nan 8.150 nan 0.000 0.446 112 E N -0.286 119.875 120.200 -0.066 0.000 2.031 112 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 112 E C 2.100 178.643 176.600 -0.094 0.000 0.994 112 E CA 1.522 57.879 56.400 -0.072 0.000 0.800 112 E CB -0.103 29.557 29.700 -0.066 0.000 0.752 112 E HN 0.604 nan 8.360 nan 0.000 0.447 113 K N 0.086 120.424 120.400 -0.103 0.000 2.063 113 K HA -0.152 4.168 4.320 -0.001 0.000 0.208 113 K C 2.153 178.665 176.600 -0.147 0.000 1.048 113 K CA 1.365 57.575 56.287 -0.129 0.000 0.928 113 K CB -0.140 32.288 32.500 -0.119 0.000 0.713 113 K HN 0.018 nan 8.250 nan 0.000 0.442 114 V N 1.404 121.236 119.914 -0.136 0.000 2.295 114 V HA -0.269 3.851 4.120 -0.001 0.000 0.246 114 V C 2.389 178.385 176.094 -0.163 0.000 1.049 114 V CA 2.055 64.259 62.300 -0.160 0.000 1.024 114 V CB -0.761 30.962 31.823 -0.166 0.000 0.648 114 V HN 0.375 nan 8.190 nan 0.000 0.447 115 A N -1.013 121.724 122.820 -0.138 0.000 1.908 115 A HA -0.273 4.046 4.320 -0.001 0.000 0.218 115 A C 2.218 179.739 177.584 -0.105 0.000 1.181 115 A CA 1.840 53.805 52.037 -0.120 0.000 0.627 115 A CB -0.531 18.416 19.000 -0.089 0.000 0.818 115 A HN 0.487 nan 8.150 nan 0.000 0.445 116 Q N -0.544 119.192 119.800 -0.107 0.000 2.050 116 Q HA -0.101 4.239 4.340 -0.001 0.000 0.202 116 Q C 2.463 178.400 176.000 -0.105 0.000 0.980 116 Q CA 1.783 57.528 55.803 -0.097 0.000 0.840 116 Q CB -0.813 27.858 28.738 -0.112 0.000 0.898 116 Q HN 0.619 nan 8.270 nan 0.000 0.424 117 A N -0.052 122.665 122.820 -0.171 0.000 1.883 117 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 117 A C 2.609 180.177 177.584 -0.027 0.000 1.186 117 A CA 1.683 53.593 52.037 -0.211 0.000 0.624 117 A CB -1.127 17.680 19.000 -0.322 0.000 0.822 117 A HN 0.503 nan 8.150 nan 0.000 0.444 118 C N -1.074 118.171 119.300 -0.092 0.000 2.413 118 C HA -0.014 4.446 4.460 -0.001 0.000 0.276 118 C C 3.341 178.298 174.990 -0.056 0.000 1.236 118 C CA 0.936 59.892 59.018 -0.103 0.000 1.735 118 C CB -1.411 26.227 27.740 -0.169 0.000 2.031 118 C HN 0.707 nan 8.230 nan 0.000 0.474 119 A N 0.257 123.052 122.820 -0.043 0.000 1.933 119 A HA 0.071 4.391 4.320 -0.001 0.000 0.218 119 A C 2.277 179.872 177.584 0.018 0.000 1.175 119 A CA 1.941 53.965 52.037 -0.021 0.000 0.628 119 A CB -0.765 18.221 19.000 -0.023 0.000 0.814 119 A HN 0.617 nan 8.150 nan 0.000 0.444 120 A N -1.924 120.940 122.820 0.074 0.000 2.168 120 A HA 0.360 4.679 4.320 -0.001 0.000 0.215 120 A C 1.866 179.530 177.584 0.134 0.000 1.152 120 A CA 1.431 53.563 52.037 0.160 0.000 0.716 120 A CB -0.889 18.302 19.000 0.318 0.000 0.794 120 A HN 1.927 nan 8.150 nan 0.000 0.465 121 G N -2.684 106.160 108.800 0.072 0.000 2.144 121 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.218 121 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.218 121 G C -0.018 174.816 174.900 -0.111 0.000 0.988 121 G CA -0.007 45.065 45.100 -0.047 0.000 0.659 121 G HN 0.276 nan 8.290 nan 0.000 0.522 122 F N 0.425 120.276 119.950 -0.164 0.000 2.406 122 F HA 0.611 5.138 4.527 -0.001 0.000 0.327 122 F C 1.157 176.719 175.800 -0.397 0.000 1.153 122 F CA -0.139 57.739 58.000 -0.203 0.000 1.218 122 F CB 0.602 39.519 39.000 -0.138 0.000 1.215 122 F HN 0.107 nan 8.300 nan 0.000 0.570 123 H N 0.130 118.947 119.070 -0.422 0.000 2.488 123 H HA 0.553 5.109 4.556 -0.000 0.000 0.322 123 H C -0.949 174.044 175.328 -0.559 0.000 1.078 123 H CA -0.290 55.263 56.048 -0.825 0.000 1.260 123 H CB 1.042 29.580 29.762 -2.040 0.000 1.425 123 H HN 0.230 nan 8.280 nan 0.000 0.471 124 V N 5.949 125.698 119.914 -0.274 0.000 2.513 124 V HA 0.279 4.398 4.120 -0.001 0.000 0.299 124 V C 0.082 176.159 176.094 -0.029 0.000 1.035 124 V CA -0.740 61.492 62.300 -0.114 0.000 0.889 124 V CB 1.797 33.536 31.823 -0.139 0.000 0.988 124 V HN 0.684 nan 8.190 nan 0.000 0.440 125 I N 4.568 125.175 120.570 0.061 0.000 2.359 125 I HA 0.349 4.519 4.170 -0.001 0.000 0.284 125 I C -0.556 175.583 176.117 0.036 0.000 1.018 125 I CA -0.540 60.818 61.300 0.096 0.000 1.173 125 I CB 1.611 39.715 38.000 0.174 0.000 1.326 125 I HN 0.296 nan 8.210 nan 0.000 0.462 126 V N 5.707 125.624 119.914 0.004 0.000 2.407 126 V HA 0.232 4.352 4.120 -0.001 0.000 0.278 126 V C 0.097 176.182 176.094 -0.016 0.000 1.037 126 V CA -0.488 61.798 62.300 -0.023 0.000 0.900 126 V CB 1.370 33.158 31.823 -0.058 0.000 0.983 126 V HN 0.760 nan 8.190 nan 0.000 0.459 127 C N 5.791 125.071 119.300 -0.033 0.000 2.330 127 C HA 0.748 5.208 4.460 -0.001 0.000 0.344 127 C C 0.344 175.290 174.990 -0.074 0.000 1.273 127 C CA -0.625 58.351 59.018 -0.069 0.000 1.879 127 C CB 0.405 28.066 27.740 -0.131 0.000 2.376 127 C HN 0.814 nan 8.230 nan 0.000 0.534 128 V N 1.275 121.158 119.914 -0.051 0.000 3.040 128 V HA 1.105 5.225 4.120 -0.001 0.000 0.312 128 V C -0.221 175.884 176.094 0.019 0.000 1.115 128 V CA -0.121 62.166 62.300 -0.022 0.000 0.998 128 V CB 1.544 33.364 31.823 -0.005 0.000 1.042 128 V HN 1.366 nan 8.190 nan 0.000 0.433 129 G N 1.662 110.478 108.800 0.028 0.000 2.402 129 G HA2 0.490 4.450 3.960 -0.001 0.000 0.301 129 G HA3 0.490 4.450 3.960 -0.001 0.000 0.301 129 G C -1.477 173.443 174.900 0.033 0.000 1.615 129 G CA -0.130 45.002 45.100 0.053 0.000 0.889 129 G HN 1.306 nan 8.290 nan 0.000 0.647 130 E N 0.228 120.495 120.200 0.112 0.000 2.212 130 E HA 0.710 5.060 4.350 -0.001 0.000 0.270 130 E C 0.363 177.052 176.600 0.149 0.000 0.956 130 E CA -0.270 56.203 56.400 0.123 0.000 0.825 130 E CB 1.586 31.397 29.700 0.184 0.000 1.167 130 E HN 0.782 nan 8.360 nan 0.000 0.400 131 T N -0.191 114.448 114.554 0.143 0.000 2.824 131 T HA 0.111 4.460 4.350 -0.001 0.000 0.277 131 T C 1.053 175.933 174.700 0.299 0.000 0.975 131 T CA 0.027 62.236 62.100 0.181 0.000 0.966 131 T CB 0.756 69.676 68.868 0.087 0.000 1.054 131 T HN 0.573 nan 8.240 nan 0.000 0.533 132 N N 0.316 119.185 118.700 0.282 0.000 2.069 132 N HA -0.177 4.562 4.740 -0.001 0.000 0.191 132 N C 1.759 177.301 175.510 0.053 0.000 1.031 132 N CA 1.558 54.698 53.050 0.150 0.000 0.852 132 N CB -0.360 38.190 38.487 0.104 0.000 1.018 132 N HN 0.666 nan 8.380 nan 0.000 0.423 133 E N 0.652 120.887 120.200 0.058 0.000 2.150 133 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 133 E C 1.594 178.215 176.600 0.034 0.000 0.985 133 E CA 0.829 57.248 56.400 0.031 0.000 0.814 133 E CB -0.154 29.563 29.700 0.028 0.000 0.752 133 E HN 0.544 nan 8.360 nan 0.000 0.466 134 E N -0.229 120.007 120.200 0.060 0.000 2.152 134 E HA -0.140 4.209 4.350 -0.001 0.000 0.192 134 E C 2.150 178.787 176.600 0.062 0.000 0.983 134 E CA 0.758 57.194 56.400 0.059 0.000 0.818 134 E CB 0.010 29.754 29.700 0.073 0.000 0.758 134 E HN 0.075 nan 8.360 nan 0.000 0.467 135 R N 1.246 121.794 120.500 0.081 0.000 2.062 135 R HA -0.120 4.220 4.340 -0.001 0.000 0.229 135 R C 1.877 178.175 176.300 -0.004 0.000 1.128 135 R CA 1.422 57.557 56.100 0.058 0.000 0.960 135 R CB 0.019 30.348 30.300 0.048 0.000 0.855 135 R HN 0.072 nan 8.270 nan 0.000 0.432 136 E N 0.081 120.263 120.200 -0.031 0.000 2.118 136 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 136 E C 1.612 178.202 176.600 -0.017 0.000 0.992 136 E CA 1.261 57.637 56.400 -0.040 0.000 0.804 136 E CB -0.088 29.586 29.700 -0.043 0.000 0.741 136 E HN 0.510 nan 8.360 nan 0.000 0.458 137 A N 0.296 123.115 122.820 -0.002 0.000 2.235 137 A HA 0.188 4.507 4.320 -0.001 0.000 0.208 137 A C 1.549 179.137 177.584 0.006 0.000 1.172 137 A CA 0.757 52.795 52.037 0.003 0.000 0.786 137 A CB -0.469 18.537 19.000 0.009 0.000 0.804 137 A HN 0.319 nan 8.150 nan 0.000 0.479 138 G N -0.356 108.449 108.800 0.008 0.000 2.246 138 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.273 138 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.273 138 G C 0.594 175.505 174.900 0.018 0.000 1.055 138 G CA 0.431 45.538 45.100 0.012 0.000 0.851 138 G HN 0.507 nan 8.290 nan 0.000 0.500 139 R N -0.624 119.892 120.500 0.026 0.000 2.509 139 R HA 0.155 4.495 4.340 -0.001 0.000 0.300 139 R C 2.031 178.350 176.300 0.032 0.000 0.985 139 R CA 0.565 56.680 56.100 0.024 0.000 1.092 139 R CB -0.191 30.122 30.300 0.021 0.000 1.237 139 R HN 0.344 nan 8.270 nan 0.000 0.546 140 T N 1.969 116.553 114.554 0.051 0.000 2.565 140 T HA -0.276 4.073 4.350 -0.001 0.000 0.265 140 T C 2.026 176.738 174.700 0.020 0.000 1.082 140 T CA 2.380 64.521 62.100 0.068 0.000 1.173 140 T CB -0.192 68.737 68.868 0.101 0.000 0.864 140 T HN 0.400 nan 8.240 nan 0.000 0.425 141 A N 1.481 124.302 122.820 0.002 0.000 1.892 141 A HA -0.007 4.313 4.320 -0.001 0.000 0.218 141 A C 2.674 180.232 177.584 -0.042 0.000 1.188 141 A CA 2.405 54.425 52.037 -0.027 0.000 0.631 141 A CB -1.308 17.686 19.000 -0.011 0.000 0.822 141 A HN 0.583 nan 8.150 nan 0.000 0.447 142 A N -0.722 122.086 122.820 -0.021 0.000 1.883 142 A HA -0.027 4.293 4.320 -0.001 0.000 0.217 142 A C 2.277 179.834 177.584 -0.045 0.000 1.186 142 A CA 1.970 53.991 52.037 -0.026 0.000 0.624 142 A CB -1.078 17.918 19.000 -0.007 0.000 0.822 142 A HN 0.433 nan 8.150 nan 0.000 0.444 143 V N 0.306 120.204 119.914 -0.027 0.000 2.233 143 V HA -0.277 3.842 4.120 -0.001 0.000 0.247 143 V C 2.773 178.832 176.094 -0.059 0.000 1.050 143 V CA 2.243 64.526 62.300 -0.028 0.000 1.010 143 V CB -1.161 30.666 31.823 0.007 0.000 0.637 143 V HN 0.605 nan 8.190 nan 0.000 0.444 144 V N -1.712 118.164 119.914 -0.062 0.000 2.407 144 V HA -0.200 3.920 4.120 -0.001 0.000 0.248 144 V C 2.209 178.185 176.094 -0.197 0.000 1.055 144 V CA 1.800 64.040 62.300 -0.099 0.000 1.049 144 V CB -0.888 30.873 31.823 -0.104 0.000 0.662 144 V HN 0.450 nan 8.190 nan 0.000 0.455 145 L N 0.227 121.303 121.223 -0.245 0.000 2.109 145 L HA -0.095 4.245 4.340 -0.001 0.000 0.207 145 L C 2.803 179.430 176.870 -0.406 0.000 1.086 145 L CA 2.027 56.598 54.840 -0.447 0.000 0.760 145 L CB -0.908 40.910 42.059 -0.401 0.000 0.910 145 L HN 0.376 nan 8.230 nan 0.000 0.437 146 T N -0.979 113.445 114.554 -0.216 0.000 2.821 146 T HA -0.188 4.161 4.350 -0.001 0.000 0.267 146 T C 1.893 176.513 174.700 -0.134 0.000 1.046 146 T CA 1.112 63.128 62.100 -0.141 0.000 1.139 146 T CB -0.039 68.784 68.868 -0.074 0.000 0.871 146 T HN 0.359 nan 8.240 nan 0.000 0.454 147 Q N 0.037 119.756 119.800 -0.134 0.000 2.079 147 Q HA -0.009 4.330 4.340 -0.001 0.000 0.200 147 Q C 2.300 178.225 176.000 -0.125 0.000 0.974 147 Q CA 0.998 56.738 55.803 -0.105 0.000 0.840 147 Q CB -0.245 28.442 28.738 -0.085 0.000 0.898 147 Q HN 0.317 nan 8.270 nan 0.000 0.430 148 L N 0.494 121.596 121.223 -0.202 0.000 2.072 148 L HA -0.042 4.298 4.340 -0.001 0.000 0.205 148 L C 2.150 178.902 176.870 -0.197 0.000 1.079 148 L CA 1.892 56.610 54.840 -0.204 0.000 0.752 148 L CB -0.744 41.117 42.059 -0.329 0.000 0.906 148 L HN 0.105 nan 8.230 nan 0.000 0.436 149 A N -0.234 122.380 122.820 -0.344 0.000 1.908 149 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 149 A C 2.460 180.071 177.584 0.044 0.000 1.181 149 A CA 1.975 53.941 52.037 -0.119 0.000 0.627 149 A CB -1.240 17.708 19.000 -0.088 0.000 0.818 149 A HN 0.588 nan 8.150 nan 0.000 0.445 150 A N -0.776 122.036 122.820 -0.013 0.000 1.933 150 A HA 0.009 4.329 4.320 -0.001 0.000 0.218 150 A C 2.231 179.824 177.584 0.015 0.000 1.175 150 A CA 1.838 53.879 52.037 0.006 0.000 0.628 150 A CB -0.773 18.215 19.000 -0.020 0.000 0.814 150 A HN 0.392 nan 8.150 nan 0.000 0.444 151 V N -0.448 119.468 119.914 0.003 0.000 2.323 151 V HA -0.160 3.960 4.120 -0.001 0.000 0.244 151 V C 3.033 179.147 176.094 0.033 0.000 1.041 151 V CA 1.744 64.033 62.300 -0.019 0.000 1.025 151 V CB -1.103 30.682 31.823 -0.063 0.000 0.656 151 V HN 0.592 nan 8.190 nan 0.000 0.451 152 A N -0.882 122.057 122.820 0.200 0.000 1.972 152 A HA -0.238 4.082 4.320 -0.001 0.000 0.219 152 A C 2.098 179.854 177.584 0.288 0.000 1.169 152 A CA 1.435 53.729 52.037 0.429 0.000 0.635 152 A CB -0.480 18.978 19.000 0.762 0.000 0.810 152 A HN 0.487 nan 8.150 nan 0.000 0.446 153 Q N 0.081 120.001 119.800 0.200 0.000 2.234 153 Q HA -0.104 4.235 4.340 -0.001 0.000 0.206 153 Q C 1.402 177.455 176.000 0.088 0.000 0.980 153 Q CA 1.566 57.453 55.803 0.139 0.000 0.869 153 Q CB -0.247 28.552 28.738 0.103 0.000 0.912 153 Q HN 0.755 nan 8.270 nan 0.000 0.436 154 K N -0.699 119.735 120.400 0.055 0.000 2.358 154 K HA 0.227 4.547 4.320 -0.001 0.000 0.197 154 K C 0.117 176.715 176.600 -0.003 0.000 1.025 154 K CA -0.058 56.237 56.287 0.014 0.000 1.104 154 K CB 0.714 33.203 32.500 -0.018 0.000 0.855 154 K HN 0.095 nan 8.250 nan 0.000 0.531 155 L N 1.516 122.752 121.223 0.020 0.000 2.334 155 L HA 0.252 4.591 4.340 -0.001 0.000 0.275 155 L C 0.529 177.456 176.870 0.094 0.000 1.036 155 L CA -0.783 54.045 54.840 -0.020 0.000 0.807 155 L CB 1.681 43.609 42.059 -0.218 0.000 1.231 155 L HN 0.030 nan 8.230 nan 0.000 0.438 156 S N 0.592 116.329 115.700 0.061 0.000 2.669 156 S HA 0.275 4.745 4.470 -0.001 0.000 0.270 156 S C 0.728 175.455 174.600 0.211 0.000 1.225 156 S CA -0.779 57.483 58.200 0.104 0.000 0.991 156 S CB 1.790 65.020 63.200 0.050 0.000 0.987 156 S HN 0.612 nan 8.310 nan 0.000 0.552 157 K N 0.301 120.815 120.400 0.191 0.000 2.063 157 K HA -0.102 4.218 4.320 -0.001 0.000 0.208 157 K C 2.035 178.776 176.600 0.235 0.000 1.048 157 K CA 1.403 57.828 56.287 0.231 0.000 0.928 157 K CB -0.128 32.428 32.500 0.093 0.000 0.713 157 K HN 0.642 nan 8.250 nan 0.000 0.442 158 E N -0.217 120.059 120.200 0.127 0.000 2.204 158 E HA -0.135 4.215 4.350 -0.001 0.000 0.194 158 E C 1.737 178.370 176.600 0.055 0.000 0.989 158 E CA 0.757 57.206 56.400 0.081 0.000 0.824 158 E CB 0.087 29.808 29.700 0.036 0.000 0.756 158 E HN 0.332 nan 8.360 nan 0.000 0.477 159 A N -0.005 122.830 122.820 0.025 0.000 2.015 159 A HA -0.157 4.162 4.320 -0.001 0.000 0.219 159 A C 1.672 179.169 177.584 -0.145 0.000 1.163 159 A CA 0.696 52.671 52.037 -0.105 0.000 0.646 159 A CB -0.994 17.895 19.000 -0.186 0.000 0.806 159 A HN 0.318 nan 8.150 nan 0.000 0.448 160 W N 1.049 122.329 121.300 -0.034 0.000 2.387 160 W HA -0.178 4.482 4.660 -0.000 0.000 0.272 160 W C 2.681 179.182 176.519 -0.031 0.000 1.224 160 W CA 1.531 58.862 57.345 -0.022 0.000 1.210 160 W CB -0.150 29.310 29.460 0.001 0.000 1.125 160 W HN 0.514 nan 8.180 nan 0.000 0.572 161 S N 0.128 115.907 115.700 0.132 0.000 2.481 161 S HA -0.051 4.418 4.470 -0.001 0.000 0.231 161 S C 1.531 176.108 174.600 -0.039 0.000 0.996 161 S CA 0.593 58.835 58.200 0.071 0.000 0.942 161 S CB -0.199 63.027 63.200 0.044 0.000 0.768 161 S HN 0.364 nan 8.310 nan 0.000 0.520 162 R N 0.373 120.765 120.500 -0.181 0.000 2.432 162 R HA 0.362 4.702 4.340 -0.001 0.000 0.260 162 R C -0.799 175.316 176.300 -0.308 0.000 0.935 162 R CA -0.081 55.743 56.100 -0.460 0.000 1.080 162 R CB 0.885 30.848 30.300 -0.560 0.000 1.155 162 R HN 0.272 nan 8.270 nan 0.000 0.531 163 V N 1.474 121.295 119.914 -0.155 0.000 2.472 163 V HA 0.336 4.455 4.120 -0.001 0.000 0.290 163 V C -0.032 176.079 176.094 0.029 0.000 1.037 163 V CA -0.659 61.558 62.300 -0.139 0.000 0.908 163 V CB 2.094 33.722 31.823 -0.325 0.000 0.985 163 V HN -0.190 nan 8.190 nan 0.000 0.454 164 V N 5.345 125.280 119.914 0.035 0.000 2.709 164 V HA 0.515 4.635 4.120 -0.001 0.000 0.308 164 V C -0.517 175.634 176.094 0.095 0.000 1.062 164 V CA -0.583 61.788 62.300 0.118 0.000 0.901 164 V CB 2.132 34.063 31.823 0.180 0.000 1.003 164 V HN 0.594 nan 8.190 nan 0.000 0.425 165 I N 3.428 124.065 120.570 0.112 0.000 2.392 165 I HA 0.707 4.877 4.170 -0.001 0.000 0.295 165 I C 0.382 176.535 176.117 0.061 0.000 0.985 165 I CA -0.411 60.934 61.300 0.076 0.000 1.221 165 I CB 1.570 39.616 38.000 0.076 0.000 1.366 165 I HN 0.725 nan 8.210 nan 0.000 0.467 166 A N 6.634 129.477 122.820 0.038 0.000 2.310 166 A HA 0.449 4.769 4.320 -0.001 0.000 0.304 166 A C -1.266 176.324 177.584 0.010 0.000 1.231 166 A CA -0.493 51.561 52.037 0.028 0.000 0.799 166 A CB 0.579 19.588 19.000 0.015 0.000 1.162 166 A HN 0.555 nan 8.150 nan 0.000 0.486 167 Y N 2.892 123.121 120.300 -0.117 0.000 2.404 167 Y HA 0.489 5.038 4.550 -0.000 0.000 0.344 167 Y C -0.136 175.666 175.900 -0.163 0.000 0.970 167 Y CA -1.117 56.905 58.100 -0.129 0.000 1.180 167 Y CB 0.814 39.184 38.460 -0.148 0.000 1.138 167 Y HN 0.711 nan 8.280 nan 0.000 0.510 168 E N 7.878 127.670 120.200 -0.679 0.000 2.331 168 E HA 0.366 4.716 4.350 -0.001 0.000 0.243 168 E C -3.093 173.011 176.600 -0.827 0.000 0.925 168 E CA -2.520 53.394 56.400 -0.810 0.000 0.760 168 E CB 1.192 30.568 29.700 -0.539 0.000 1.254 168 E HN 0.338 nan 8.360 nan 0.000 0.419 169 P HA -0.070 nan 4.420 nan 0.000 0.266 169 P C 1.127 177.925 177.300 -0.837 0.000 1.215 169 P CA -0.201 62.324 63.100 -0.960 0.000 0.763 169 P CB 1.417 32.240 31.700 -1.461 0.000 0.806 170 V N 4.263 123.893 119.914 -0.474 0.000 2.380 170 V HA -0.219 3.900 4.120 -0.001 0.000 0.251 170 V C 2.179 178.169 176.094 -0.172 0.000 1.063 170 V CA 2.006 64.146 62.300 -0.268 0.000 1.055 170 V CB -1.501 30.253 31.823 -0.115 0.000 0.657 170 V HN 0.706 nan 8.190 nan 0.000 0.455 171 W N 0.438 121.724 121.300 -0.023 0.000 2.848 171 W HA 0.254 4.914 4.660 -0.000 0.000 0.241 171 W C 1.413 177.937 176.519 0.009 0.000 1.289 171 W CA 0.621 57.967 57.345 0.002 0.000 1.396 171 W CB -0.614 28.857 29.460 0.019 0.000 1.138 171 W HN 0.347 nan 8.180 nan 0.000 0.677 172 A N 0.663 123.316 122.820 -0.278 0.000 2.538 172 A HA 0.353 4.673 4.320 -0.001 0.000 0.269 172 A C 0.270 177.765 177.584 -0.148 0.000 1.231 172 A CA -0.394 51.527 52.037 -0.193 0.000 0.948 172 A CB -0.326 18.369 19.000 -0.507 0.000 1.110 172 A HN 0.170 nan 8.150 nan 0.000 0.529 173 I N 0.438 120.930 120.570 -0.130 0.000 2.325 173 I HA 0.400 4.569 4.170 -0.001 0.000 0.291 173 I C 1.446 177.564 176.117 0.001 0.000 1.019 173 I CA 0.254 61.507 61.300 -0.078 0.000 1.302 173 I CB 1.145 39.094 38.000 -0.084 0.000 1.401 173 I HN 0.378 nan 8.210 nan 0.000 0.485 174 G N 4.151 112.960 108.800 0.015 0.000 2.269 174 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.277 174 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.277 174 G C 0.746 175.674 174.900 0.046 0.000 1.008 174 G CA 1.005 46.127 45.100 0.036 0.000 0.774 174 G HN 0.787 nan 8.290 nan 0.000 0.511 175 T N -4.240 110.345 114.554 0.052 0.000 2.985 175 T HA 0.457 4.807 4.350 -0.001 0.000 0.254 175 T C 2.266 177.013 174.700 0.079 0.000 1.021 175 T CA 1.425 63.570 62.100 0.074 0.000 0.957 175 T CB 0.560 69.493 68.868 0.107 0.000 1.047 175 T HN 2.033 nan 8.240 nan 0.000 0.511 176 G N 1.762 110.605 108.800 0.072 0.000 2.162 176 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.260 176 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.260 176 G C 0.233 175.195 174.900 0.105 0.000 0.976 176 G CA 0.282 45.427 45.100 0.075 0.000 0.655 176 G HN 0.607 nan 8.290 nan 0.000 0.533 177 K N 1.235 121.722 120.400 0.145 0.000 2.403 177 K HA 0.489 4.809 4.320 -0.001 0.000 0.235 177 K C 0.625 177.396 176.600 0.285 0.000 1.142 177 K CA -0.385 56.033 56.287 0.220 0.000 1.114 177 K CB 0.409 33.081 32.500 0.286 0.000 1.777 177 K HN 0.256 nan 8.250 nan 0.000 0.424 178 V N 2.059 122.102 119.914 0.215 0.000 2.999 178 V HA 0.172 4.292 4.120 -0.001 0.000 0.307 178 V C 0.204 176.487 176.094 0.315 0.000 1.084 178 V CA -0.152 62.292 62.300 0.240 0.000 1.155 178 V CB 0.874 32.812 31.823 0.193 0.000 0.975 178 V HN 0.705 nan 8.190 nan 0.000 0.490 179 A N 4.644 127.658 122.820 0.324 0.000 2.425 179 A HA 0.535 4.855 4.320 -0.001 0.000 0.249 179 A C 0.609 178.276 177.584 0.139 0.000 1.084 179 A CA 0.312 52.574 52.037 0.375 0.000 0.781 179 A CB 0.109 19.322 19.000 0.355 0.000 1.019 179 A HN 1.342 nan 8.150 nan 0.000 0.490 180 T N 0.640 115.281 114.554 0.144 0.000 2.900 180 T HA 0.278 4.628 4.350 -0.001 0.000 0.307 180 T C -1.732 172.963 174.700 -0.008 0.000 1.065 180 T CA -0.899 61.234 62.100 0.055 0.000 1.105 180 T CB 0.483 69.383 68.868 0.054 0.000 0.979 180 T HN 0.364 nan 8.240 nan 0.000 0.544 181 P HA -0.213 nan 4.420 nan 0.000 0.216 181 P C 1.940 179.203 177.300 -0.062 0.000 1.154 181 P CA 1.303 64.355 63.100 -0.080 0.000 0.865 181 P CB -0.030 31.641 31.700 -0.048 0.000 0.789 182 Q N -0.302 119.486 119.800 -0.020 0.000 2.170 182 Q HA -0.193 4.146 4.340 -0.001 0.000 0.203 182 Q C 2.037 178.050 176.000 0.023 0.000 0.976 182 Q CA 1.473 57.273 55.803 -0.005 0.000 0.858 182 Q CB -1.119 27.622 28.738 0.005 0.000 0.907 182 Q HN 0.425 nan 8.270 nan 0.000 0.433 183 Q N 0.539 120.373 119.800 0.056 0.000 2.123 183 Q HA 0.000 4.340 4.340 -0.001 0.000 0.199 183 Q C 2.158 178.258 176.000 0.168 0.000 0.966 183 Q CA 1.385 57.269 55.803 0.135 0.000 0.845 183 Q CB -0.088 28.783 28.738 0.222 0.000 0.907 183 Q HN 0.520 nan 8.270 nan 0.000 0.439 184 A N 0.462 123.328 122.820 0.076 0.000 1.873 184 A HA -0.252 4.067 4.320 -0.001 0.000 0.215 184 A C 2.004 179.597 177.584 0.015 0.000 1.186 184 A CA 1.576 53.659 52.037 0.076 0.000 0.616 184 A CB -0.639 18.161 19.000 -0.334 0.000 0.823 184 A HN 0.279 nan 8.150 nan 0.000 0.442 185 Q N 0.400 120.147 119.800 -0.089 0.000 2.062 185 Q HA -0.261 4.079 4.340 -0.001 0.000 0.209 185 Q C 1.934 177.948 176.000 0.023 0.000 0.996 185 Q CA 2.661 58.423 55.803 -0.070 0.000 0.859 185 Q CB -0.548 28.151 28.738 -0.065 0.000 0.920 185 Q HN 0.758 nan 8.270 nan 0.000 0.415 186 E N -1.174 119.045 120.200 0.031 0.000 2.049 186 E HA -0.203 4.147 4.350 -0.001 0.000 0.198 186 E C 1.818 178.431 176.600 0.021 0.000 1.007 186 E CA 1.999 58.418 56.400 0.032 0.000 0.809 186 E CB -0.088 29.635 29.700 0.039 0.000 0.749 186 E HN 0.311 nan 8.360 nan 0.000 0.450 187 V N 1.005 120.923 119.914 0.007 0.000 2.358 187 V HA -0.231 3.889 4.120 -0.001 0.000 0.246 187 V C 2.283 178.309 176.094 -0.114 0.000 1.047 187 V CA 2.043 64.251 62.300 -0.153 0.000 1.035 187 V CB -0.790 30.707 31.823 -0.542 0.000 0.658 187 V HN 0.414 nan 8.190 nan 0.000 0.452 188 H N -0.200 118.793 119.070 -0.128 0.000 2.353 188 H HA -0.209 4.346 4.556 -0.001 0.000 0.300 188 H C 2.468 177.776 175.328 -0.034 0.000 1.090 188 H CA 1.929 57.947 56.048 -0.050 0.000 1.327 188 H CB 0.221 29.991 29.762 0.012 0.000 1.383 188 H HN 0.522 nan 8.280 nan 0.000 0.508 189 E N 0.817 121.077 120.200 0.100 0.000 2.058 189 E HA -0.181 4.169 4.350 -0.001 0.000 0.194 189 E C 2.307 178.925 176.600 0.031 0.000 0.997 189 E CA 0.945 57.374 56.400 0.048 0.000 0.801 189 E CB -0.062 29.655 29.700 0.029 0.000 0.746 189 E HN 0.200 nan 8.360 nan 0.000 0.450 190 L N 0.268 121.498 121.223 0.011 0.000 2.042 190 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 190 L C 2.058 178.947 176.870 0.032 0.000 1.076 190 L CA 1.353 56.200 54.840 0.011 0.000 0.749 190 L CB -0.359 41.684 42.059 -0.027 0.000 0.893 190 L HN 0.214 nan 8.230 nan 0.000 0.432 191 L N -0.254 120.960 121.223 -0.016 0.000 2.017 191 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 191 L C 2.781 179.701 176.870 0.082 0.000 1.073 191 L CA 1.756 56.594 54.840 -0.002 0.000 0.745 191 L CB -1.140 40.868 42.059 -0.086 0.000 0.894 191 L HN 0.351 nan 8.230 nan 0.000 0.432 192 R N -0.872 119.660 120.500 0.054 0.000 2.092 192 R HA -0.101 4.239 4.340 -0.001 0.000 0.231 192 R C 2.390 178.715 176.300 0.042 0.000 1.119 192 R CA 0.955 57.084 56.100 0.047 0.000 0.970 192 R CB 0.031 30.351 30.300 0.034 0.000 0.864 192 R HN 0.259 nan 8.270 nan 0.000 0.440 193 R N -1.070 119.463 120.500 0.056 0.000 2.092 193 R HA -0.179 4.161 4.340 -0.001 0.000 0.231 193 R C 1.863 178.193 176.300 0.050 0.000 1.119 193 R CA 1.710 57.831 56.100 0.035 0.000 0.970 193 R CB -0.353 29.971 30.300 0.038 0.000 0.864 193 R HN 0.345 nan 8.270 nan 0.000 0.440 194 W N 0.550 121.810 121.300 -0.067 0.000 2.358 194 W HA -0.184 4.476 4.660 -0.001 0.000 0.303 194 W C 1.670 178.124 176.519 -0.108 0.000 1.208 194 W CA 1.123 58.426 57.345 -0.070 0.000 1.274 194 W CB -0.063 29.365 29.460 -0.053 0.000 1.138 194 W HN -0.220 nan 8.180 nan 0.000 0.515 195 V N 0.997 120.997 119.914 0.144 0.000 2.427 195 V HA -0.260 3.859 4.120 -0.001 0.000 0.248 195 V C 2.482 178.414 176.094 -0.269 0.000 1.051 195 V CA 2.230 64.461 62.300 -0.114 0.000 1.048 195 V CB -0.932 30.830 31.823 -0.103 0.000 0.666 195 V HN 0.213 nan 8.190 nan 0.000 0.456 196 R N 0.958 121.355 120.500 -0.171 0.000 2.062 196 R HA -0.165 4.174 4.340 -0.001 0.000 0.231 196 R C 2.621 178.793 176.300 -0.214 0.000 1.136 196 R CA 1.953 57.953 56.100 -0.167 0.000 0.948 196 R CB -0.435 29.805 30.300 -0.101 0.000 0.845 196 R HN 0.632 nan 8.270 nan 0.000 0.430 197 S N -0.182 115.377 115.700 -0.235 0.000 2.442 197 S HA -0.107 4.363 4.470 -0.001 0.000 0.236 197 S C 1.702 176.089 174.600 -0.355 0.000 1.007 197 S CA 1.243 59.286 58.200 -0.263 0.000 0.965 197 S CB 0.006 63.052 63.200 -0.257 0.000 0.773 197 S HN 0.250 nan 8.310 nan 0.000 0.504 198 K N 0.290 120.389 120.400 -0.503 0.000 2.244 198 K HA 0.470 4.790 4.320 -0.001 0.000 0.200 198 K C 1.410 177.778 176.600 -0.385 0.000 1.052 198 K CA 0.567 56.525 56.287 -0.549 0.000 0.980 198 K CB 0.054 31.975 32.500 -0.966 0.000 0.838 198 K HN 0.342 nan 8.250 nan 0.000 0.481 199 L N -1.149 119.848 121.223 -0.377 0.000 2.966 199 L HA 0.384 4.724 4.340 -0.001 0.000 0.262 199 L C 0.308 177.041 176.870 -0.228 0.000 1.165 199 L CA -0.080 54.571 54.840 -0.316 0.000 0.978 199 L CB 1.373 43.145 42.059 -0.479 0.000 1.337 199 L HN 0.249 nan 8.230 nan 0.000 0.563 200 G N -0.580 108.096 108.800 -0.206 0.000 2.462 200 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.685 200 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.685 200 G C 0.238 175.063 174.900 -0.126 0.000 1.295 200 G CA -0.229 44.785 45.100 -0.144 0.000 0.941 200 G HN -0.100 nan 8.290 nan 0.000 0.554 201 T N -0.035 114.466 114.554 -0.089 0.000 2.851 201 T HA 0.031 4.380 4.350 -0.001 0.000 0.262 201 T C 2.037 176.704 174.700 -0.055 0.000 1.043 201 T CA 2.265 64.324 62.100 -0.068 0.000 1.140 201 T CB -0.498 68.340 68.868 -0.050 0.000 0.872 201 T HN 0.821 nan 8.240 nan 0.000 0.446 202 D N 2.255 122.626 120.400 -0.049 0.000 2.103 202 D HA -0.136 4.504 4.640 -0.001 0.000 0.190 202 D C 1.934 178.217 176.300 -0.029 0.000 0.997 202 D CA 1.114 55.096 54.000 -0.031 0.000 0.833 202 D CB -0.933 39.852 40.800 -0.025 0.000 0.961 202 D HN 0.372 nan 8.370 nan 0.000 0.447 203 I N 0.790 121.326 120.570 -0.057 0.000 2.179 203 I HA -0.235 3.934 4.170 -0.001 0.000 0.242 203 I C 2.607 178.685 176.117 -0.065 0.000 1.088 203 I CA 1.327 62.590 61.300 -0.062 0.000 1.357 203 I CB -0.363 37.545 38.000 -0.154 0.000 1.051 203 I HN 0.087 nan 8.210 nan 0.000 0.409 204 A N 0.502 123.260 122.820 -0.103 0.000 1.972 204 A HA -0.149 4.171 4.320 -0.001 0.000 0.219 204 A C 2.471 180.042 177.584 -0.022 0.000 1.169 204 A CA 1.804 53.795 52.037 -0.076 0.000 0.635 204 A CB -0.719 18.227 19.000 -0.090 0.000 0.810 204 A HN 0.455 nan 8.150 nan 0.000 0.446 205 A N -1.333 121.476 122.820 -0.018 0.000 1.929 205 A HA -0.090 4.230 4.320 -0.001 0.000 0.216 205 A C 2.043 179.641 177.584 0.022 0.000 1.176 205 A CA 1.399 53.436 52.037 0.000 0.000 0.628 205 A CB -0.272 18.725 19.000 -0.005 0.000 0.816 205 A HN 0.456 nan 8.150 nan 0.000 0.444 206 Q N -0.965 118.854 119.800 0.031 0.000 2.389 206 Q HA 0.132 4.472 4.340 -0.001 0.000 0.204 206 Q C 0.291 176.342 176.000 0.085 0.000 0.944 206 Q CA -0.069 55.768 55.803 0.057 0.000 0.908 206 Q CB -0.452 28.323 28.738 0.062 0.000 1.002 206 Q HN 0.519 nan 8.270 nan 0.000 0.493 207 L N 2.116 123.390 121.223 0.086 0.000 2.499 207 L HA 0.013 4.353 4.340 -0.001 0.000 0.273 207 L C -0.269 176.673 176.870 0.120 0.000 1.195 207 L CA 0.444 55.359 54.840 0.126 0.000 0.882 207 L CB 0.378 42.511 42.059 0.124 0.000 1.133 207 L HN -0.175 nan 8.230 nan 0.000 0.483 208 R N 5.432 126.018 120.500 0.143 0.000 2.229 208 R HA 0.523 4.862 4.340 -0.001 0.000 0.328 208 R C -0.913 175.467 176.300 0.134 0.000 1.009 208 R CA -0.233 55.947 56.100 0.135 0.000 0.864 208 R CB 0.699 31.089 30.300 0.150 0.000 1.085 208 R HN 0.494 nan 8.270 nan 0.000 0.453 209 I N 5.936 126.584 120.570 0.130 0.000 2.382 209 I HA 0.284 4.453 4.170 -0.001 0.000 0.285 209 I C -0.218 176.015 176.117 0.193 0.000 1.007 209 I CA -0.485 60.880 61.300 0.108 0.000 1.142 209 I CB 0.855 38.892 38.000 0.060 0.000 1.289 209 I HN 0.445 nan 8.210 nan 0.000 0.453 210 L N 5.892 127.214 121.223 0.165 0.000 2.360 210 L HA 0.440 4.779 4.340 -0.001 0.000 0.271 210 L C -0.598 176.480 176.870 0.346 0.000 1.057 210 L CA -0.923 54.041 54.840 0.207 0.000 0.803 210 L CB 1.225 43.362 42.059 0.130 0.000 1.207 210 L HN 0.412 nan 8.230 nan 0.000 0.445 211 Y N 0.307 120.771 120.300 0.273 0.000 2.420 211 Y HA 0.739 5.289 4.550 -0.001 0.000 0.334 211 Y C -0.011 176.032 175.900 0.238 0.000 1.094 211 Y CA -0.645 57.651 58.100 0.327 0.000 1.126 211 Y CB 2.026 40.674 38.460 0.314 0.000 1.217 211 Y HN 0.542 nan 8.280 nan 0.000 0.462 212 G N 0.927 109.076 108.800 -1.085 0.000 2.690 212 G HA2 0.541 4.501 3.960 -0.001 0.000 0.293 212 G HA3 0.541 4.501 3.960 -0.001 0.000 0.293 212 G C -0.787 173.483 174.900 -1.049 0.000 1.399 212 G CA -0.652 44.006 45.100 -0.736 0.000 0.890 212 G HN 1.456 nan 8.290 nan 0.000 0.485 213 G N -0.489 108.013 108.800 -0.496 0.000 2.491 213 G HA2 0.390 4.350 3.960 -0.001 0.000 0.508 213 G HA3 0.390 4.350 3.960 -0.001 0.000 0.508 213 G C 0.376 175.236 174.900 -0.067 0.000 1.143 213 G CA 0.259 45.160 45.100 -0.331 0.000 1.277 213 G HN 1.917 nan 8.290 nan 0.000 0.599 214 S N -2.045 113.642 115.700 -0.021 0.000 3.635 214 S HA -0.216 4.254 4.470 -0.001 0.000 0.328 214 S C 0.958 175.602 174.600 0.074 0.000 1.135 214 S CA 0.755 58.981 58.200 0.042 0.000 0.942 214 S CB -1.353 61.889 63.200 0.069 0.000 0.930 214 S HN 1.775 nan 8.310 nan 0.000 0.512 215 V N 2.211 122.164 119.914 0.064 0.000 2.637 215 V HA 0.558 4.678 4.120 -0.001 0.000 0.296 215 V C 0.945 177.025 176.094 -0.023 0.000 1.046 215 V CA 0.773 63.092 62.300 0.031 0.000 1.066 215 V CB 1.339 33.151 31.823 -0.018 0.000 0.968 215 V HN 0.689 nan 8.190 nan 0.000 0.483 216 T N 1.155 115.673 114.554 -0.061 0.000 2.841 216 T HA 0.637 4.987 4.350 -0.001 0.000 0.296 216 T C 0.760 175.410 174.700 -0.084 0.000 1.166 216 T CA -0.094 61.981 62.100 -0.042 0.000 1.007 216 T CB 1.872 70.738 68.868 -0.004 0.000 1.253 216 T HN 0.664 nan 8.240 nan 0.000 0.511 217 A N 0.344 123.135 122.820 -0.049 0.000 2.070 217 A HA 0.017 4.337 4.320 -0.001 0.000 0.220 217 A C 2.023 179.583 177.584 -0.041 0.000 1.159 217 A CA 1.478 53.483 52.037 -0.054 0.000 0.656 217 A CB -0.824 18.167 19.000 -0.015 0.000 0.800 217 A HN 0.814 nan 8.150 nan 0.000 0.453 218 K N -0.225 120.161 120.400 -0.024 0.000 2.418 218 K HA -0.051 4.269 4.320 -0.001 0.000 0.195 218 K C 0.917 177.511 176.600 -0.010 0.000 1.035 218 K CA 1.160 57.442 56.287 -0.010 0.000 1.003 218 K CB 0.114 32.615 32.500 0.003 0.000 0.793 218 K HN 0.766 nan 8.250 nan 0.000 0.494 219 N N -1.947 116.736 118.700 -0.028 0.000 2.118 219 N HA 0.132 4.872 4.740 -0.001 0.000 0.226 219 N C 1.013 176.502 175.510 -0.034 0.000 1.305 219 N CA 0.329 53.371 53.050 -0.014 0.000 0.890 219 N CB 0.140 38.632 38.487 0.008 0.000 1.118 219 N HN -0.041 nan 8.380 nan 0.000 0.511 220 A N 1.486 124.225 122.820 -0.135 0.000 1.858 220 A HA -0.060 4.259 4.320 -0.001 0.000 0.216 220 A C 2.236 179.884 177.584 0.107 0.000 1.190 220 A CA 1.043 52.914 52.037 -0.277 0.000 0.617 220 A CB -0.499 18.170 19.000 -0.552 0.000 0.827 220 A HN 0.132 nan 8.150 nan 0.000 0.443 221 R N -0.100 120.441 120.500 0.068 0.000 2.112 221 R HA -0.167 4.173 4.340 -0.001 0.000 0.242 221 R C 2.543 178.938 176.300 0.157 0.000 1.137 221 R CA 2.424 58.600 56.100 0.127 0.000 0.944 221 R CB -1.446 28.888 30.300 0.057 0.000 0.857 221 R HN 0.761 nan 8.270 nan 0.000 0.435 222 T N -0.766 113.846 114.554 0.097 0.000 2.746 222 T HA -0.113 4.237 4.350 -0.001 0.000 0.267 222 T C 2.257 177.007 174.700 0.084 0.000 1.039 222 T CA 1.236 63.379 62.100 0.071 0.000 1.142 222 T CB -0.490 68.400 68.868 0.037 0.000 0.866 222 T HN 0.188 nan 8.240 nan 0.000 0.444 223 L N -0.934 120.373 121.223 0.139 0.000 2.093 223 L HA 0.034 4.374 4.340 -0.001 0.000 0.208 223 L C 2.591 179.556 176.870 0.159 0.000 1.085 223 L CA 1.305 56.226 54.840 0.135 0.000 0.755 223 L CB -0.531 41.688 42.059 0.266 0.000 0.904 223 L HN 0.234 nan 8.230 nan 0.000 0.435 224 Y N 0.484 120.890 120.300 0.177 0.000 2.509 224 Y HA -0.173 4.377 4.550 -0.000 0.000 0.293 224 Y C 2.517 178.416 175.900 -0.001 0.000 1.133 224 Y CA 0.983 59.115 58.100 0.054 0.000 1.283 224 Y CB -0.149 38.390 38.460 0.133 0.000 1.001 224 Y HN 0.218 nan 8.280 nan 0.000 0.555 225 Q N -0.677 119.125 119.800 0.003 0.000 2.170 225 Q HA -0.131 4.209 4.340 -0.001 0.000 0.203 225 Q C 0.402 176.319 176.000 -0.139 0.000 0.976 225 Q CA 0.591 56.360 55.803 -0.057 0.000 0.858 225 Q CB -0.063 28.672 28.738 -0.005 0.000 0.907 225 Q HN 0.304 nan 8.270 nan 0.000 0.433 226 M N 0.651 120.158 119.600 -0.154 0.000 2.249 226 M HA -0.036 4.444 4.480 -0.001 0.000 0.340 226 M C 1.299 177.471 176.300 -0.212 0.000 1.166 226 M CA 0.766 55.968 55.300 -0.162 0.000 1.115 226 M CB 0.145 32.643 32.600 -0.170 0.000 1.606 226 M HN 0.205 nan 8.290 nan 0.000 0.448 227 R N 0.848 121.260 120.500 -0.148 0.000 2.189 227 R HA -0.033 4.307 4.340 -0.001 0.000 0.218 227 R C 0.301 176.531 176.300 -0.116 0.000 1.074 227 R CA 1.250 57.270 56.100 -0.135 0.000 0.991 227 R CB -0.015 30.236 30.300 -0.081 0.000 0.883 227 R HN 0.572 nan 8.270 nan 0.000 0.457 228 D N 0.453 120.798 120.400 -0.093 0.000 2.398 228 D HA 0.194 4.834 4.640 -0.001 0.000 0.210 228 D C -0.055 176.264 176.300 0.031 0.000 1.094 228 D CA 0.026 54.019 54.000 -0.011 0.000 0.839 228 D CB 0.543 41.377 40.800 0.057 0.000 0.963 228 D HN 0.232 nan 8.370 nan 0.000 0.506 229 I N 1.405 121.890 120.570 -0.141 0.000 2.312 229 I HA 0.128 4.298 4.170 -0.001 0.000 0.291 229 I C 0.280 176.308 176.117 -0.148 0.000 1.031 229 I CA -0.169 61.039 61.300 -0.153 0.000 1.293 229 I CB 0.814 38.617 38.000 -0.328 0.000 1.403 229 I HN -0.273 nan 8.210 nan 0.000 0.484 230 N N 4.779 123.497 118.700 0.029 0.000 2.321 230 N HA 0.429 5.169 4.740 -0.001 0.000 0.242 230 N C 0.252 175.832 175.510 0.116 0.000 1.141 230 N CA -0.295 52.815 53.050 0.100 0.000 0.864 230 N CB 0.995 39.545 38.487 0.104 0.000 1.100 230 N HN 0.879 nan 8.380 nan 0.000 0.510 231 G N 0.071 108.814 108.800 -0.095 0.000 2.293 231 G HA2 0.076 4.035 3.960 -0.001 0.000 0.282 231 G HA3 0.076 4.035 3.960 -0.001 0.000 0.282 231 G C -1.814 172.615 174.900 -0.785 0.000 1.299 231 G CA -1.058 43.760 45.100 -0.470 0.000 1.018 231 G HN 0.069 nan 8.290 nan 0.000 0.478 232 F N -1.108 118.935 119.950 0.155 0.000 2.626 232 F HA 0.753 5.280 4.527 -0.000 0.000 0.311 232 F C -0.407 175.457 175.800 0.108 0.000 1.088 232 F CA -0.949 57.144 58.000 0.155 0.000 0.949 232 F CB 2.189 41.285 39.000 0.161 0.000 1.322 232 F HN 0.511 nan 8.300 nan 0.000 0.461 233 L N 3.153 124.529 121.223 0.255 0.000 2.318 233 L HA 0.750 5.090 4.340 -0.001 0.000 0.277 233 L C -1.231 175.710 176.870 0.119 0.000 1.008 233 L CA -0.623 54.300 54.840 0.139 0.000 0.846 233 L CB 1.049 43.142 42.059 0.057 0.000 1.220 233 L HN 0.409 nan 8.230 nan 0.000 0.423 234 V N 5.282 125.278 119.914 0.137 0.000 2.435 234 V HA 0.741 4.860 4.120 -0.001 0.000 0.290 234 V C 0.754 176.861 176.094 0.022 0.000 1.030 234 V CA 0.091 62.450 62.300 0.097 0.000 0.881 234 V CB 0.797 32.740 31.823 0.200 0.000 0.983 234 V HN 0.831 nan 8.190 nan 0.000 0.445 235 G N 2.793 111.610 108.800 0.029 0.000 2.606 235 G HA2 0.331 4.290 3.960 -0.001 0.000 0.213 235 G HA3 0.331 4.290 3.960 -0.001 0.000 0.213 235 G C 1.367 176.290 174.900 0.038 0.000 2.020 235 G CA 0.567 45.685 45.100 0.030 0.000 0.814 235 G HN 0.917 nan 8.290 nan 0.000 0.685 236 G N 1.186 110.005 108.800 0.031 0.000 2.599 236 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.219 236 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.219 236 G C 1.965 176.880 174.900 0.026 0.000 1.193 236 G CA 2.205 47.319 45.100 0.024 0.000 0.778 236 G HN 0.971 nan 8.290 nan 0.000 0.589 237 A N 0.627 123.473 122.820 0.043 0.000 2.216 237 A HA 0.163 4.483 4.320 -0.001 0.000 0.214 237 A C 2.544 180.188 177.584 0.098 0.000 1.160 237 A CA 2.028 54.105 52.037 0.067 0.000 0.725 237 A CB -0.457 18.590 19.000 0.079 0.000 0.784 237 A HN 0.837 nan 8.150 nan 0.000 0.472 238 S N -0.797 114.928 115.700 0.041 0.000 2.522 238 S HA 0.119 4.589 4.470 -0.001 0.000 0.227 238 S C 1.238 175.850 174.600 0.020 0.000 0.986 238 S CA 0.522 58.668 58.200 -0.091 0.000 0.929 238 S CB -0.372 62.679 63.200 -0.247 0.000 0.769 238 S HN 0.438 nan 8.310 nan 0.000 0.529 239 L N 0.716 121.918 121.223 -0.034 0.000 2.629 239 L HA 0.359 4.698 4.340 -0.001 0.000 0.230 239 L C 0.072 176.870 176.870 -0.121 0.000 1.151 239 L CA 0.040 54.755 54.840 -0.210 0.000 0.924 239 L CB -0.065 41.841 42.059 -0.255 0.000 1.137 239 L HN 0.211 nan 8.230 nan 0.000 0.457 240 K N -0.800 119.598 120.400 -0.004 0.000 2.435 240 K HA 0.379 4.699 4.320 -0.001 0.000 0.251 240 K C -2.094 174.567 176.600 0.102 0.000 0.954 240 K CA -1.905 54.397 56.287 0.024 0.000 0.820 240 K CB 1.540 34.057 32.500 0.029 0.000 1.292 240 K HN -0.407 nan 8.250 nan 0.000 0.436 241 P HA -0.199 nan 4.420 nan 0.000 0.229 241 P C 0.819 178.205 177.300 0.143 0.000 1.150 241 P CA 1.092 64.257 63.100 0.109 0.000 0.765 241 P CB 0.195 31.929 31.700 0.058 0.000 0.783 242 E N -1.095 119.185 120.200 0.134 0.000 2.204 242 E HA -0.210 4.140 4.350 -0.001 0.000 0.195 242 E C 1.588 178.301 176.600 0.187 0.000 0.990 242 E CA 0.520 56.995 56.400 0.126 0.000 0.821 242 E CB -0.553 29.203 29.700 0.094 0.000 0.750 242 E HN 0.097 nan 8.360 nan 0.000 0.477 243 F N 0.938 120.941 119.950 0.088 0.000 2.192 243 F HA -0.219 4.308 4.527 -0.001 0.000 0.301 243 F C 1.881 177.771 175.800 0.149 0.000 1.079 243 F CA 1.115 59.184 58.000 0.115 0.000 1.303 243 F CB -0.395 38.713 39.000 0.180 0.000 1.024 243 F HN -0.081 nan 8.300 nan 0.000 0.494 244 V N 0.171 120.190 119.914 0.174 0.000 2.287 244 V HA -0.313 3.806 4.120 -0.001 0.000 0.248 244 V C 2.217 178.378 176.094 0.111 0.000 1.053 244 V CA 2.311 64.745 62.300 0.224 0.000 1.027 244 V CB -0.763 31.214 31.823 0.257 0.000 0.646 244 V HN 0.225 nan 8.190 nan 0.000 0.447 245 E N 0.094 120.333 120.200 0.064 0.000 2.110 245 E HA -0.153 4.197 4.350 -0.001 0.000 0.193 245 E C 2.009 178.566 176.600 -0.072 0.000 0.988 245 E CA 1.244 57.656 56.400 0.020 0.000 0.804 245 E CB -0.321 29.392 29.700 0.021 0.000 0.745 245 E HN 0.572 nan 8.360 nan 0.000 0.458 246 I N 0.344 120.834 120.570 -0.132 0.000 2.394 246 I HA -0.220 3.950 4.170 -0.001 0.000 0.251 246 I C 1.948 177.898 176.117 -0.278 0.000 1.136 246 I CA 0.880 62.050 61.300 -0.217 0.000 1.425 246 I CB -0.128 37.756 38.000 -0.194 0.000 1.079 246 I HN 0.116 nan 8.210 nan 0.000 0.425 247 I N 0.340 120.638 120.570 -0.454 0.000 2.353 247 I HA -0.209 3.961 4.170 -0.001 0.000 0.248 247 I C 2.350 178.199 176.117 -0.447 0.000 1.119 247 I CA 1.061 61.979 61.300 -0.638 0.000 1.417 247 I CB -0.339 36.941 38.000 -1.201 0.000 1.078 247 I HN 0.202 nan 8.210 nan 0.000 0.421 248 E N 1.171 121.217 120.200 -0.256 0.000 2.204 248 E HA -0.160 4.189 4.350 -0.001 0.000 0.195 248 E C 2.152 178.665 176.600 -0.144 0.000 0.990 248 E CA 1.242 57.589 56.400 -0.088 0.000 0.821 248 E CB -0.151 29.572 29.700 0.039 0.000 0.750 248 E HN 0.489 nan 8.360 nan 0.000 0.477 249 A N 1.616 124.354 122.820 -0.137 0.000 2.239 249 A HA -0.053 4.267 4.320 -0.001 0.000 0.209 249 A C 1.949 179.383 177.584 -0.249 0.000 1.171 249 A CA 1.228 53.203 52.037 -0.102 0.000 0.768 249 A CB -0.572 18.414 19.000 -0.024 0.000 0.790 249 A HN 0.244 nan 8.150 nan 0.000 0.478 250 T N -2.982 111.323 114.554 -0.415 0.000 3.244 250 T HA 0.313 4.662 4.350 -0.001 0.000 0.254 250 T C 0.485 174.823 174.700 -0.604 0.000 1.024 250 T CA -0.334 61.256 62.100 -0.850 0.000 0.920 250 T CB -0.098 68.448 68.868 -0.537 0.000 1.042 250 T HN 0.320 nan 8.240 nan 0.000 0.572 251 K N 0.000 120.050 120.400 -0.583 0.000 2.780 251 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 251 K CA 0.000 55.898 56.287 -0.649 0.000 0.838 251 K CB 0.000 32.211 32.500 -0.481 0.000 1.064 251 K HN 0.000 nan 8.250 nan 0.000 0.543