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 3mqt_1_H DATA FIRST_RESID 5 DATA SEQUENCE ANIVSVEFIP VNVAXXXXSE NTVIVKVTDE NGVYGLGEAD GPPECMKAFS DATA SEQUENCE EIENEHKWLN NIKEAVIGRD PLEFRANYNR MYDTTKWIGM RGLGLFAISG DATA SEQUENCE IDMALYDLAG KQLGVPAYKL MGGAQKAQLT PYFTLYPSVA ADATLSEIVE DATA SEQUENCE AYKPLIAKAK ERGAKAVKVC IIPNDKVSDK EIVAYLRELR EVIGWDMDMM DATA SEQUENCE VDCLYRWTDW QKARWTFRQL EDIDLYFIEA CLQHDDLIGH QKLAAAINTR DATA SEQUENCE LCGAEMSTTR FEAQEWLEKT GISVVQSDYN RCGGVTELLR IMDICEHHNA DATA SEQUENCE QLMPHNWKTG ITAAAARHFG IVCHISEYVE YLHPDFWNGT LTQQLTLNEP DATA SEQUENCE KIIDGAIEVS DKPGLGIELN IEFVEQVTGH KF 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.575 177.584 -0.014 0.000 1.274 5 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 5 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 6 N N 0.620 119.313 118.700 -0.011 0.000 2.467 6 N HA 0.437 5.177 4.740 -0.001 0.000 0.262 6 N C 0.029 175.540 175.510 0.001 0.000 1.234 6 N CA -0.053 52.991 53.050 -0.010 0.000 0.952 6 N CB 0.530 39.012 38.487 -0.009 0.000 1.158 6 N HN 0.634 nan 8.380 nan 0.000 0.463 7 I N 0.890 121.463 120.570 0.005 0.000 2.634 7 I HA -0.046 4.124 4.170 -0.001 0.000 0.284 7 I C 1.365 177.492 176.117 0.017 0.000 1.124 7 I CA -0.054 61.258 61.300 0.019 0.000 1.417 7 I CB 0.775 38.792 38.000 0.027 0.000 1.396 7 I HN 0.226 nan 8.210 nan 0.000 0.571 8 V N 3.345 123.272 119.914 0.022 0.000 3.359 8 V HA 0.109 4.228 4.120 -0.001 0.000 0.245 8 V C 0.308 176.412 176.094 0.016 0.000 1.247 8 V CA 0.768 63.077 62.300 0.015 0.000 1.145 8 V CB 0.857 32.687 31.823 0.012 0.000 0.906 8 V HN 0.886 nan 8.190 nan 0.000 0.464 9 S N -1.030 114.686 115.700 0.026 0.000 2.570 9 S HA 0.780 5.249 4.470 -0.001 0.000 0.270 9 S C -1.392 173.239 174.600 0.051 0.000 1.149 9 S CA -0.579 57.637 58.200 0.028 0.000 0.837 9 S CB 2.470 65.676 63.200 0.009 0.000 1.124 9 S HN -0.089 nan 8.310 nan 0.000 0.465 10 V N 1.199 121.155 119.914 0.071 0.000 2.623 10 V HA 0.640 4.760 4.120 -0.001 0.000 0.304 10 V C -0.714 175.472 176.094 0.154 0.000 1.054 10 V CA -0.403 61.973 62.300 0.127 0.000 0.882 10 V CB 1.582 33.512 31.823 0.179 0.000 1.002 10 V HN 1.005 nan 8.190 nan 0.000 0.424 11 E N 3.201 123.499 120.200 0.163 0.000 2.234 11 E HA 0.545 4.894 4.350 -0.001 0.000 0.266 11 E C -1.771 175.001 176.600 0.287 0.000 0.877 11 E CA -0.602 55.905 56.400 0.179 0.000 0.758 11 E CB 1.833 31.555 29.700 0.037 0.000 1.170 11 E HN 0.585 nan 8.360 nan 0.000 0.415 12 F N 4.871 124.845 119.950 0.040 0.000 2.361 12 F HA 0.403 4.930 4.527 -0.001 0.000 0.364 12 F C 0.054 175.885 175.800 0.051 0.000 1.120 12 F CA -0.702 57.336 58.000 0.062 0.000 1.102 12 F CB 0.821 39.870 39.000 0.083 0.000 1.183 12 F HN 0.298 nan 8.300 nan 0.000 0.476 13 I N 6.337 126.994 120.570 0.146 0.000 2.371 13 I HA 0.271 4.440 4.170 -0.001 0.000 0.282 13 I C -2.434 173.743 176.117 0.100 0.000 1.031 13 I CA -2.291 59.075 61.300 0.110 0.000 1.180 13 I CB 0.946 39.005 38.000 0.097 0.000 1.336 13 I HN 0.254 nan 8.210 nan 0.000 0.467 14 P HA 0.041 nan 4.420 nan 0.000 0.267 14 P C -0.583 176.755 177.300 0.064 0.000 1.205 14 P CA 0.021 63.176 63.100 0.091 0.000 0.765 14 P CB 0.715 32.468 31.700 0.088 0.000 0.828 15 V N 4.817 124.768 119.914 0.062 0.000 2.325 15 V HA 0.292 4.412 4.120 -0.001 0.000 0.280 15 V C 0.033 176.161 176.094 0.057 0.000 1.016 15 V CA -0.339 61.990 62.300 0.049 0.000 0.818 15 V CB 0.882 32.745 31.823 0.067 0.000 1.019 15 V HN 0.514 nan 8.190 nan 0.000 0.434 16 N N 3.877 122.602 118.700 0.041 0.000 2.564 16 N HA 0.406 5.145 4.740 -0.001 0.000 0.248 16 N C -0.883 174.653 175.510 0.042 0.000 0.986 16 N CA -0.069 53.011 53.050 0.050 0.000 0.921 16 N CB 2.121 40.636 38.487 0.046 0.000 1.136 16 N HN 0.369 nan 8.380 nan 0.000 0.509 17 V N 2.034 121.989 119.914 0.068 0.000 2.567 17 V HA 0.589 4.708 4.120 -0.001 0.000 0.289 17 V C 0.674 176.807 176.094 0.064 0.000 1.049 17 V CA -0.495 61.849 62.300 0.074 0.000 0.969 17 V CB 1.315 33.219 31.823 0.135 0.000 0.995 17 V HN 0.699 nan 8.190 nan 0.000 0.471 24 E N 1.840 122.116 120.200 0.126 0.000 2.580 24 E HA 0.561 4.911 4.350 -0.001 0.000 0.248 24 E C -0.813 175.854 176.600 0.113 0.000 1.018 24 E CA -0.288 56.192 56.400 0.134 0.000 0.775 24 E CB 0.421 30.196 29.700 0.124 0.000 1.378 24 E HN 0.799 nan 8.360 nan 0.000 0.401 25 N N 0.944 119.709 118.700 0.107 0.000 2.825 25 N HA 0.684 5.424 4.740 -0.001 0.000 0.253 25 N C -1.183 174.376 175.510 0.081 0.000 1.426 25 N CA -0.724 52.381 53.050 0.091 0.000 0.851 25 N CB 2.178 40.715 38.487 0.082 0.000 1.470 25 N HN 0.142 nan 8.380 nan 0.000 0.517 26 T N -1.360 113.237 114.554 0.072 0.000 2.693 26 T HA 0.576 4.926 4.350 -0.001 0.000 0.304 26 T C -2.062 172.672 174.700 0.057 0.000 1.471 26 T CA -0.552 61.581 62.100 0.055 0.000 0.993 26 T CB 1.011 69.901 68.868 0.037 0.000 1.554 26 T HN 0.392 nan 8.240 nan 0.000 0.496 27 V N 2.847 122.784 119.914 0.039 0.000 2.407 27 V HA 0.538 4.658 4.120 -0.001 0.000 0.291 27 V C -0.145 175.926 176.094 -0.038 0.000 1.018 27 V CA -0.725 61.594 62.300 0.031 0.000 0.842 27 V CB 1.188 33.047 31.823 0.060 0.000 0.996 27 V HN 0.709 nan 8.190 nan 0.000 0.426 28 I N 4.919 125.480 120.570 -0.015 0.000 2.371 28 I HA 0.346 4.516 4.170 -0.001 0.000 0.290 28 I C -0.272 175.781 176.117 -0.108 0.000 1.028 28 I CA -0.435 60.850 61.300 -0.025 0.000 1.345 28 I CB 1.635 39.674 38.000 0.066 0.000 1.407 28 I HN 0.281 nan 8.210 nan 0.000 0.501 29 V N 7.228 127.038 119.914 -0.172 0.000 2.370 29 V HA 0.324 4.444 4.120 -0.001 0.000 0.283 29 V C 0.012 176.077 176.094 -0.047 0.000 1.023 29 V CA -0.659 61.483 62.300 -0.263 0.000 0.857 29 V CB 1.528 33.099 31.823 -0.420 0.000 0.985 29 V HN 0.620 nan 8.190 nan 0.000 0.443 30 K N 4.365 124.762 120.400 -0.004 0.000 2.450 30 K HA 0.683 5.003 4.320 -0.001 0.000 0.257 30 K C -1.663 174.972 176.600 0.059 0.000 0.953 30 K CA -0.458 55.852 56.287 0.038 0.000 0.844 30 K CB 1.893 34.343 32.500 -0.082 0.000 1.103 30 K HN 0.487 nan 8.250 nan 0.000 0.429 31 V N 3.629 123.611 119.914 0.113 0.000 2.384 31 V HA 0.341 4.461 4.120 -0.001 0.000 0.287 31 V C -0.401 175.772 176.094 0.132 0.000 1.020 31 V CA -0.648 61.717 62.300 0.110 0.000 0.850 31 V CB 1.627 33.517 31.823 0.112 0.000 0.987 31 V HN 0.808 nan 8.190 nan 0.000 0.436 32 T N 3.954 118.566 114.554 0.096 0.000 2.823 32 T HA 0.508 4.858 4.350 -0.001 0.000 0.279 32 T C -0.421 174.319 174.700 0.067 0.000 0.998 32 T CA -0.611 61.552 62.100 0.105 0.000 0.994 32 T CB 1.593 70.498 68.868 0.062 0.000 0.960 32 T HN 0.892 nan 8.240 nan 0.000 0.448 33 D N 0.859 121.296 120.400 0.062 0.000 2.478 33 D HA 0.232 4.872 4.640 -0.001 0.000 0.263 33 D C 1.013 177.330 176.300 0.028 0.000 1.153 33 D CA -0.785 53.236 54.000 0.035 0.000 1.038 33 D CB 0.581 41.395 40.800 0.023 0.000 1.120 33 D HN 0.459 nan 8.370 nan 0.000 0.564 34 E N -1.046 119.164 120.200 0.016 0.000 2.209 34 E HA -0.154 4.196 4.350 -0.001 0.000 0.196 34 E C 0.794 177.402 176.600 0.014 0.000 0.993 34 E CA 0.867 57.274 56.400 0.012 0.000 0.819 34 E CB -0.097 29.606 29.700 0.005 0.000 0.745 34 E HN 0.359 nan 8.360 nan 0.000 0.477 35 N N -0.580 118.130 118.700 0.016 0.000 2.336 35 N HA 0.011 4.751 4.740 -0.001 0.000 0.189 35 N C 0.964 176.492 175.510 0.030 0.000 1.113 35 N CA 0.866 53.926 53.050 0.017 0.000 0.858 35 N CB 1.255 39.749 38.487 0.011 0.000 0.970 35 N HN 0.269 nan 8.380 nan 0.000 0.471 36 G N 0.092 108.917 108.800 0.042 0.000 2.179 36 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.260 36 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.260 36 G C 0.124 175.092 174.900 0.113 0.000 0.977 36 G CA 0.196 45.338 45.100 0.070 0.000 0.641 36 G HN 0.205 nan 8.290 nan 0.000 0.533 37 V N 1.345 121.299 119.914 0.067 0.000 2.637 37 V HA 0.526 4.646 4.120 -0.001 0.000 0.296 37 V C 0.430 176.578 176.094 0.090 0.000 1.046 37 V CA 0.391 62.705 62.300 0.023 0.000 1.066 37 V CB 0.418 32.226 31.823 -0.024 0.000 0.968 37 V HN 0.607 nan 8.190 nan 0.000 0.483 38 Y N 1.957 122.278 120.300 0.035 0.000 2.536 38 Y HA 0.896 5.446 4.550 -0.001 0.000 0.347 38 Y C 0.153 176.086 175.900 0.056 0.000 1.000 38 Y CA -1.180 56.944 58.100 0.040 0.000 1.051 38 Y CB 1.699 40.181 38.460 0.037 0.000 1.259 38 Y HN 0.670 nan 8.280 nan 0.000 0.468 39 G N 2.566 111.497 108.800 0.219 0.000 2.400 39 G HA2 0.626 4.586 3.960 -0.001 0.000 0.333 39 G HA3 0.626 4.586 3.960 -0.001 0.000 0.333 39 G C -1.632 173.426 174.900 0.262 0.000 1.143 39 G CA -1.157 44.046 45.100 0.171 0.000 0.914 39 G HN 0.754 nan 8.290 nan 0.000 0.480 40 L N 1.078 122.433 121.223 0.219 0.000 2.329 40 L HA 0.772 5.112 4.340 -0.001 0.000 0.279 40 L C 0.731 177.658 176.870 0.096 0.000 1.014 40 L CA -0.645 54.306 54.840 0.186 0.000 0.814 40 L CB 2.014 44.199 42.059 0.210 0.000 1.257 40 L HN 0.714 nan 8.230 nan 0.000 0.424 41 G N 1.577 110.407 108.800 0.051 0.000 2.949 41 G HA2 0.720 4.679 3.960 -0.001 0.000 0.285 41 G HA3 0.720 4.679 3.960 -0.001 0.000 0.285 41 G C -1.724 173.156 174.900 -0.034 0.000 1.395 41 G CA -0.375 44.731 45.100 0.011 0.000 0.901 41 G HN 0.633 nan 8.290 nan 0.000 0.519 42 E N -1.455 118.716 120.200 -0.047 0.000 2.383 42 E HA 0.678 5.028 4.350 -0.001 0.000 0.275 42 E C -0.994 175.570 176.600 -0.061 0.000 0.918 42 E CA -1.185 55.172 56.400 -0.071 0.000 0.764 42 E CB 2.274 31.949 29.700 -0.043 0.000 1.252 42 E HN 0.765 nan 8.360 nan 0.000 0.449 43 A N 2.103 124.880 122.820 -0.073 0.000 2.337 43 A HA 0.407 4.727 4.320 -0.001 0.000 0.329 43 A C -0.570 177.019 177.584 0.008 0.000 1.146 43 A CA -0.719 51.321 52.037 0.004 0.000 0.800 43 A CB 1.341 20.374 19.000 0.056 0.000 1.220 43 A HN 0.717 nan 8.150 nan 0.000 0.472 44 D N 0.441 120.796 120.400 -0.076 0.000 2.363 44 D HA 0.492 5.131 4.640 -0.001 0.000 0.240 44 D C 0.770 177.069 176.300 -0.002 0.000 1.236 44 D CA 1.822 55.696 54.000 -0.210 0.000 0.927 44 D CB 0.864 41.245 40.800 -0.698 0.000 1.150 44 D HN 1.450 nan 8.370 nan 0.000 0.458 45 G N 0.588 109.398 108.800 0.017 0.000 2.555 45 G HA2 -0.041 3.919 3.960 -0.001 0.000 0.686 45 G HA3 -0.041 3.919 3.960 -0.001 0.000 0.686 45 G C -2.811 172.174 174.900 0.143 0.000 1.275 45 G CA -0.811 44.407 45.100 0.197 0.000 0.871 45 G HN 0.515 nan 8.290 nan 0.000 0.603 46 P HA 0.291 nan 4.420 nan 0.000 0.266 46 P C -1.960 175.411 177.300 0.119 0.000 1.215 46 P CA -1.101 62.063 63.100 0.107 0.000 0.763 46 P CB 0.678 32.433 31.700 0.091 0.000 0.806 47 P HA -0.174 nan 4.420 nan 0.000 0.215 47 P C 1.353 178.732 177.300 0.131 0.000 1.153 47 P CA 1.542 64.716 63.100 0.125 0.000 0.853 47 P CB 0.053 31.813 31.700 0.100 0.000 0.788 48 E N -1.189 119.072 120.200 0.101 0.000 2.152 48 E HA -0.138 4.212 4.350 -0.001 0.000 0.192 48 E C 2.140 178.798 176.600 0.097 0.000 0.983 48 E CA 0.715 57.169 56.400 0.090 0.000 0.818 48 E CB -1.309 28.431 29.700 0.067 0.000 0.758 48 E HN 0.238 nan 8.360 nan 0.000 0.467 49 C N 0.845 120.206 119.300 0.101 0.000 2.446 49 C HA -0.084 4.376 4.460 -0.001 0.000 0.277 49 C C 2.488 177.564 174.990 0.144 0.000 1.275 49 C CA 0.538 59.620 59.018 0.107 0.000 1.727 49 C CB -0.689 27.107 27.740 0.093 0.000 2.010 49 C HN 0.302 nan 8.230 nan 0.000 0.486 50 M N 0.778 120.481 119.600 0.171 0.000 2.229 50 M HA -0.058 4.421 4.480 -0.001 0.000 0.264 50 M C 2.100 178.535 176.300 0.225 0.000 1.063 50 M CA 1.371 56.812 55.300 0.234 0.000 1.114 50 M CB -1.500 31.294 32.600 0.324 0.000 1.387 50 M HN 0.514 nan 8.290 nan 0.000 0.420 51 K N 0.483 121.002 120.400 0.198 0.000 2.025 51 K HA -0.070 4.250 4.320 -0.001 0.000 0.207 51 K C 2.034 178.648 176.600 0.024 0.000 1.049 51 K CA 1.470 57.832 56.287 0.125 0.000 0.933 51 K CB -0.010 32.569 32.500 0.132 0.000 0.714 51 K HN 0.210 nan 8.250 nan 0.000 0.438 52 A N 0.763 123.614 122.820 0.052 0.000 1.908 52 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 52 A C 2.016 179.593 177.584 -0.012 0.000 1.181 52 A CA 1.483 53.530 52.037 0.017 0.000 0.627 52 A CB -0.926 18.097 19.000 0.037 0.000 0.818 52 A HN 0.514 nan 8.150 nan 0.000 0.445 53 F N 1.954 121.843 119.950 -0.102 0.000 2.120 53 F HA -0.263 4.263 4.527 -0.000 0.000 0.300 53 F C 2.728 178.383 175.800 -0.241 0.000 1.095 53 F CA 2.267 60.184 58.000 -0.139 0.000 1.249 53 F CB -0.147 38.787 39.000 -0.110 0.000 0.995 53 F HN 0.329 nan 8.300 nan 0.000 0.480 54 S N -1.212 114.354 115.700 -0.224 0.000 2.522 54 S HA -0.074 4.396 4.470 -0.001 0.000 0.227 54 S C 1.295 175.716 174.600 -0.298 0.000 0.986 54 S CA 1.004 58.917 58.200 -0.478 0.000 0.929 54 S CB -0.429 62.096 63.200 -1.125 0.000 0.769 54 S HN 0.623 nan 8.310 nan 0.000 0.529 55 E N 0.965 121.038 120.200 -0.211 0.000 2.548 55 E HA 0.324 4.674 4.350 -0.001 0.000 0.206 55 E C 0.350 176.863 176.600 -0.145 0.000 1.005 55 E CA -0.379 55.936 56.400 -0.143 0.000 0.951 55 E CB 0.392 30.041 29.700 -0.086 0.000 1.035 55 E HN 0.795 nan 8.360 nan 0.000 0.470 56 I N -1.320 119.126 120.570 -0.207 0.000 3.004 56 I HA 0.230 4.400 4.170 -0.001 0.000 0.287 56 I C 0.363 176.381 176.117 -0.166 0.000 1.144 56 I CA -0.675 60.506 61.300 -0.199 0.000 1.353 56 I CB 0.680 38.504 38.000 -0.292 0.000 1.417 56 I HN -0.264 nan 8.210 nan 0.000 0.602 57 E N 2.652 122.768 120.200 -0.139 0.000 2.313 57 E HA 0.276 4.626 4.350 -0.001 0.000 0.272 57 E C -0.775 175.740 176.600 -0.142 0.000 1.038 57 E CA -0.466 55.862 56.400 -0.120 0.000 0.863 57 E CB 0.622 30.267 29.700 -0.091 0.000 1.060 57 E HN 0.551 nan 8.360 nan 0.000 0.402 58 N N 2.440 121.060 118.700 -0.134 0.000 2.407 58 N HA -0.021 4.718 4.740 -0.001 0.000 0.250 58 N C 0.221 175.640 175.510 -0.152 0.000 1.236 58 N CA 0.501 53.460 53.050 -0.152 0.000 0.879 58 N CB 0.630 39.041 38.487 -0.127 0.000 1.088 58 N HN 0.563 nan 8.380 nan 0.000 0.450 59 E N -0.084 119.990 120.200 -0.209 0.000 2.475 59 E HA 0.038 4.388 4.350 -0.001 0.000 0.205 59 E C -0.378 176.146 176.600 -0.127 0.000 0.822 59 E CA 0.146 56.441 56.400 -0.175 0.000 1.240 59 E CB 0.518 30.107 29.700 -0.185 0.000 1.222 59 E HN 0.840 nan 8.360 nan 0.000 0.581 60 H N -1.895 117.085 119.070 -0.150 0.000 3.001 60 H HA 0.337 4.893 4.556 -0.001 0.000 0.266 60 H C 0.227 175.406 175.328 -0.249 0.000 1.532 60 H CA -0.753 55.179 56.048 -0.194 0.000 1.187 60 H CB 0.737 30.374 29.762 -0.209 0.000 1.881 60 H HN -0.214 nan 8.280 nan 0.000 0.643 61 K N -0.572 119.749 120.400 -0.130 0.000 2.057 61 K HA -0.053 4.267 4.320 -0.001 0.000 0.207 61 K C 0.085 176.339 176.600 -0.575 0.000 1.049 61 K CA 1.710 57.665 56.287 -0.553 0.000 0.931 61 K CB 0.014 31.838 32.500 -1.126 0.000 0.714 61 K HN 0.619 nan 8.250 nan 0.000 0.440 62 W N 0.627 122.041 121.300 0.190 0.000 3.239 62 W HA 0.233 4.893 4.660 -0.001 0.000 0.368 62 W C -0.107 176.413 176.519 0.001 0.000 1.154 62 W CA -0.313 57.116 57.345 0.140 0.000 1.860 62 W CB 0.009 29.639 29.460 0.284 0.000 1.094 62 W HN -0.020 nan 8.180 nan 0.000 0.643 63 L N 2.752 123.833 121.223 -0.236 0.000 2.490 63 L HA 0.353 4.692 4.340 -0.001 0.000 0.256 63 L C -0.817 175.863 176.870 -0.316 0.000 1.089 63 L CA 0.093 54.721 54.840 -0.353 0.000 0.916 63 L CB 0.136 41.760 42.059 -0.725 0.000 1.188 63 L HN -0.211 nan 8.230 nan 0.000 0.476 64 N N 1.862 120.444 118.700 -0.197 0.000 2.265 64 N HA 0.242 4.982 4.740 -0.001 0.000 0.300 64 N C -0.876 174.527 175.510 -0.179 0.000 1.148 64 N CA -0.781 52.163 53.050 -0.176 0.000 0.772 64 N CB 1.985 40.392 38.487 -0.133 0.000 1.434 64 N HN 0.437 nan 8.380 nan 0.000 0.481 65 N N 1.669 120.265 118.700 -0.174 0.000 2.301 65 N HA -0.089 4.650 4.740 -0.001 0.000 0.267 65 N C 1.127 176.562 175.510 -0.126 0.000 1.304 65 N CA 0.144 53.086 53.050 -0.180 0.000 0.851 65 N CB 0.609 39.010 38.487 -0.143 0.000 1.070 65 N HN 0.627 nan 8.380 nan 0.000 0.483 66 I N 4.688 125.182 120.570 -0.128 0.000 2.264 66 I HA -0.299 3.870 4.170 -0.001 0.000 0.248 66 I C 1.808 177.935 176.117 0.016 0.000 1.111 66 I CA 1.469 62.758 61.300 -0.019 0.000 1.382 66 I CB 0.117 38.160 38.000 0.071 0.000 1.060 66 I HN 0.608 nan 8.210 nan 0.000 0.418 67 K N 0.341 120.739 120.400 -0.004 0.000 2.147 67 K HA -0.201 4.119 4.320 -0.001 0.000 0.205 67 K C 1.793 178.405 176.600 0.020 0.000 1.049 67 K CA 1.469 57.777 56.287 0.034 0.000 0.936 67 K CB -0.204 32.309 32.500 0.022 0.000 0.722 67 K HN 0.475 nan 8.250 nan 0.000 0.446 68 E N 0.434 120.628 120.200 -0.010 0.000 2.347 68 E HA -0.087 4.263 4.350 -0.001 0.000 0.196 68 E C 1.663 178.261 176.600 -0.004 0.000 1.008 68 E CA 0.477 56.867 56.400 -0.016 0.000 0.852 68 E CB 0.057 29.733 29.700 -0.040 0.000 0.783 68 E HN 0.336 nan 8.360 nan 0.000 0.505 69 A N 0.700 123.526 122.820 0.011 0.000 2.206 69 A HA -0.035 4.285 4.320 -0.001 0.000 0.211 69 A C 2.093 179.699 177.584 0.037 0.000 1.158 69 A CA 0.984 53.036 52.037 0.025 0.000 0.761 69 A CB 0.002 19.025 19.000 0.039 0.000 0.801 69 A HN 0.228 nan 8.150 nan 0.000 0.473 70 V N -4.238 115.700 119.914 0.040 0.000 3.431 70 V HA 0.362 4.482 4.120 -0.001 0.000 0.255 70 V C 0.609 176.721 176.094 0.030 0.000 1.403 70 V CA -0.484 61.842 62.300 0.044 0.000 1.101 70 V CB -0.511 31.354 31.823 0.070 0.000 0.891 70 V HN 0.196 nan 8.190 nan 0.000 0.446 71 I N 3.327 123.913 120.570 0.027 0.000 2.741 71 I HA 0.320 4.490 4.170 -0.001 0.000 0.288 71 I C 1.660 177.781 176.117 0.007 0.000 1.192 71 I CA 1.948 63.259 61.300 0.017 0.000 1.426 71 I CB -0.151 37.856 38.000 0.011 0.000 1.367 71 I HN 0.654 nan 8.210 nan 0.000 0.563 72 G N 5.890 114.692 108.800 0.004 0.000 2.179 72 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.260 72 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.260 72 G C 0.423 175.320 174.900 -0.005 0.000 0.977 72 G CA -0.276 44.822 45.100 -0.002 0.000 0.641 72 G HN 0.540 nan 8.290 nan 0.000 0.533 73 R N 0.458 120.955 120.500 -0.004 0.000 2.643 73 R HA 0.489 4.828 4.340 -0.001 0.000 0.272 73 R C -0.651 175.632 176.300 -0.028 0.000 0.995 73 R CA -0.985 55.107 56.100 -0.014 0.000 1.032 73 R CB 0.607 30.902 30.300 -0.008 0.000 1.126 73 R HN 0.221 nan 8.270 nan 0.000 0.505 74 D N 2.646 123.015 120.400 -0.050 0.000 2.343 74 D HA 0.097 4.737 4.640 -0.001 0.000 0.255 74 D C -1.430 174.794 176.300 -0.127 0.000 1.187 74 D CA -1.922 52.030 54.000 -0.079 0.000 0.875 74 D CB 1.232 41.978 40.800 -0.089 0.000 1.136 74 D HN 0.126 nan 8.370 nan 0.000 0.469 75 P HA -0.074 nan 4.420 nan 0.000 0.230 75 P C 1.737 178.773 177.300 -0.439 0.000 1.158 75 P CA 0.187 63.187 63.100 -0.167 0.000 0.769 75 P CB 0.455 32.118 31.700 -0.063 0.000 0.807 76 L N 0.067 121.020 121.223 -0.450 0.000 2.275 76 L HA -0.035 4.305 4.340 -0.001 0.000 0.215 76 L C 0.843 177.090 176.870 -1.039 0.000 1.119 76 L CA 1.147 55.560 54.840 -0.712 0.000 0.790 76 L CB -0.320 41.542 42.059 -0.328 0.000 0.919 76 L HN -0.002 nan 8.230 nan 0.000 0.443 77 E N 0.137 119.952 120.200 -0.642 0.000 1.979 77 E HA -0.010 4.340 4.350 -0.001 0.000 0.285 77 E C 0.598 177.009 176.600 -0.315 0.000 1.188 77 E CA -0.333 55.829 56.400 -0.395 0.000 1.214 77 E CB 0.135 29.730 29.700 -0.175 0.000 1.210 77 E HN 0.271 nan 8.360 nan 0.000 0.477 78 F N 0.598 120.532 119.950 -0.027 0.000 2.102 78 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 78 F C 2.353 178.213 175.800 0.101 0.000 1.105 78 F CA 0.997 58.992 58.000 -0.008 0.000 1.239 78 F CB -0.359 38.609 39.000 -0.052 0.000 0.991 78 F HN 0.186 nan 8.300 nan 0.000 0.474 79 R N 0.174 120.819 120.500 0.241 0.000 2.066 79 R HA -0.082 4.257 4.340 -0.001 0.000 0.232 79 R C 2.493 178.912 176.300 0.199 0.000 1.131 79 R CA 1.244 57.462 56.100 0.198 0.000 0.955 79 R CB -0.874 29.507 30.300 0.135 0.000 0.851 79 R HN 0.298 nan 8.270 nan 0.000 0.432 80 A N 1.411 124.308 122.820 0.129 0.000 1.877 80 A HA -0.211 4.109 4.320 -0.001 0.000 0.216 80 A C 1.752 179.417 177.584 0.134 0.000 1.186 80 A CA 1.805 53.908 52.037 0.110 0.000 0.620 80 A CB -0.757 18.274 19.000 0.052 0.000 0.822 80 A HN 0.423 nan 8.150 nan 0.000 0.443 81 N N -2.032 116.741 118.700 0.123 0.000 2.120 81 N HA -0.192 4.548 4.740 -0.001 0.000 0.188 81 N C 1.777 177.410 175.510 0.205 0.000 1.024 81 N CA 1.553 54.683 53.050 0.132 0.000 0.852 81 N CB -0.340 38.205 38.487 0.097 0.000 1.003 81 N HN 0.647 nan 8.380 nan 0.000 0.424 82 Y N 2.188 122.583 120.300 0.157 0.000 2.114 82 Y HA -0.211 4.338 4.550 -0.001 0.000 0.284 82 Y C 1.957 177.981 175.900 0.206 0.000 1.143 82 Y CA 1.518 59.731 58.100 0.188 0.000 1.135 82 Y CB -0.180 38.389 38.460 0.180 0.000 0.980 82 Y HN 0.038 nan 8.280 nan 0.000 0.499 83 N N 0.375 119.329 118.700 0.422 0.000 2.104 83 N HA -0.193 4.547 4.740 -0.001 0.000 0.190 83 N C 1.959 177.614 175.510 0.243 0.000 1.024 83 N CA 1.536 54.788 53.050 0.337 0.000 0.853 83 N CB -0.509 38.140 38.487 0.271 0.000 1.008 83 N HN 0.379 nan 8.380 nan 0.000 0.424 84 R N 0.343 120.949 120.500 0.177 0.000 2.070 84 R HA 0.013 4.352 4.340 -0.001 0.000 0.233 84 R C 2.252 178.617 176.300 0.108 0.000 1.137 84 R CA 1.323 57.500 56.100 0.128 0.000 0.945 84 R CB -0.144 30.210 30.300 0.091 0.000 0.845 84 R HN 0.201 nan 8.270 nan 0.000 0.430 85 M N -0.955 118.694 119.600 0.081 0.000 2.082 85 M HA -0.262 4.217 4.480 -0.001 0.000 0.258 85 M C 2.137 178.468 176.300 0.051 0.000 1.069 85 M CA 1.780 57.109 55.300 0.049 0.000 1.102 85 M CB -0.498 32.114 32.600 0.020 0.000 1.336 85 M HN 0.258 nan 8.290 nan 0.000 0.404 86 Y N 1.314 121.552 120.300 -0.104 0.000 2.163 86 Y HA -0.263 4.287 4.550 -0.001 0.000 0.288 86 Y C 1.984 177.941 175.900 0.094 0.000 1.136 86 Y CA 1.836 59.904 58.100 -0.054 0.000 1.147 86 Y CB -0.173 38.234 38.460 -0.089 0.000 0.987 86 Y HN 0.237 nan 8.280 nan 0.000 0.509 87 D N -0.906 119.664 120.400 0.285 0.000 2.144 87 D HA -0.139 4.500 4.640 -0.001 0.000 0.200 87 D C 2.152 178.579 176.300 0.210 0.000 0.978 87 D CA 2.037 56.206 54.000 0.282 0.000 0.833 87 D CB -0.656 40.327 40.800 0.305 0.000 0.961 87 D HN 0.521 nan 8.370 nan 0.000 0.470 88 T N -2.041 112.579 114.554 0.110 0.000 3.118 88 T HA -0.022 4.327 4.350 -0.001 0.000 0.260 88 T C 1.486 176.208 174.700 0.036 0.000 1.139 88 T CA 1.155 63.280 62.100 0.042 0.000 1.085 88 T CB -0.212 68.652 68.868 -0.007 0.000 0.934 88 T HN 0.132 nan 8.240 nan 0.000 0.518 89 T N -2.367 112.214 114.554 0.045 0.000 3.145 89 T HA 0.396 4.746 4.350 -0.001 0.000 0.281 89 T C 1.348 176.079 174.700 0.052 0.000 1.003 89 T CA -0.608 61.515 62.100 0.037 0.000 0.901 89 T CB 0.058 68.947 68.868 0.035 0.000 1.112 89 T HN 0.191 nan 8.240 nan 0.000 0.535 90 K N 0.500 120.943 120.400 0.071 0.000 2.074 90 K HA -0.122 4.198 4.320 -0.001 0.000 0.209 90 K C 1.725 178.374 176.600 0.082 0.000 1.048 90 K CA 1.716 57.990 56.287 -0.023 0.000 0.926 90 K CB -0.198 32.332 32.500 0.051 0.000 0.713 90 K HN 0.526 nan 8.250 nan 0.000 0.444 91 W N 1.820 123.173 121.300 0.089 0.000 2.350 91 W HA -0.187 4.472 4.660 -0.000 0.000 0.289 91 W C 1.479 178.024 176.519 0.044 0.000 1.215 91 W CA 1.605 59.009 57.345 0.099 0.000 1.236 91 W CB 0.119 29.728 29.460 0.248 0.000 1.130 91 W HN 0.116 nan 8.180 nan 0.000 0.541 92 I N -3.407 117.249 120.570 0.144 0.000 4.181 92 I HA 0.365 4.534 4.170 -0.001 0.000 0.331 92 I C 1.359 177.535 176.117 0.099 0.000 1.312 92 I CA 0.496 61.857 61.300 0.102 0.000 1.146 92 I CB -0.574 37.518 38.000 0.155 0.000 1.074 92 I HN -0.208 nan 8.210 nan 0.000 0.402 93 G N 0.819 109.643 108.800 0.040 0.000 3.434 93 G HA2 0.385 4.345 3.960 -0.001 0.000 0.192 93 G HA3 0.385 4.345 3.960 -0.001 0.000 0.192 93 G C 0.604 175.435 174.900 -0.116 0.000 1.704 93 G CA 0.270 45.349 45.100 -0.034 0.000 0.936 93 G HN 0.280 nan 8.290 nan 0.000 0.623 94 M N -2.643 116.833 119.600 -0.207 0.000 2.804 94 M HA -0.186 4.293 4.480 -0.001 0.000 0.147 94 M C -0.113 176.270 176.300 0.139 0.000 0.698 94 M CA 1.624 56.866 55.300 -0.097 0.000 0.560 94 M CB -0.486 32.050 32.600 -0.108 0.000 2.062 94 M HN 0.420 nan 8.290 nan 0.000 0.258 95 R N 0.269 120.792 120.500 0.038 0.000 2.795 95 R HA 0.674 5.013 4.340 -0.001 0.000 0.275 95 R C 0.335 176.601 176.300 -0.057 0.000 0.981 95 R CA 0.203 56.337 56.100 0.056 0.000 0.917 95 R CB 1.241 31.578 30.300 0.062 0.000 1.202 95 R HN 0.833 nan 8.270 nan 0.000 0.469 96 G N 1.001 109.758 108.800 -0.072 0.000 2.498 96 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.245 96 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.245 96 G C 0.641 175.089 174.900 -0.753 0.000 1.204 96 G CA 0.135 45.076 45.100 -0.265 0.000 0.933 96 G HN 0.575 nan 8.290 nan 0.000 0.574 97 L N 1.138 121.793 121.223 -0.948 0.000 2.079 97 L HA 0.143 4.483 4.340 -0.001 0.000 0.210 97 L C 2.835 179.047 176.870 -1.097 0.000 1.081 97 L CA 3.035 56.987 54.840 -1.480 0.000 0.752 97 L CB -0.801 40.812 42.059 -0.742 0.000 0.896 97 L HN 1.054 nan 8.230 nan 0.000 0.433 98 G N -0.159 108.205 108.800 -0.727 0.000 2.432 98 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.219 98 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.219 98 G C 1.453 176.175 174.900 -0.297 0.000 1.135 98 G CA 0.852 45.575 45.100 -0.628 0.000 0.767 98 G HN 0.370 nan 8.290 nan 0.000 0.550 99 L N -0.071 121.033 121.223 -0.200 0.000 2.291 99 L HA 0.158 4.497 4.340 -0.001 0.000 0.214 99 L C 2.378 179.379 176.870 0.218 0.000 1.120 99 L CA 0.522 55.398 54.840 0.059 0.000 0.799 99 L CB -0.302 41.853 42.059 0.159 0.000 0.925 99 L HN 0.086 nan 8.230 nan 0.000 0.446 100 F N -0.210 119.723 119.950 -0.028 0.000 2.134 100 F HA -0.186 4.341 4.527 -0.001 0.000 0.299 100 F C 2.549 178.381 175.800 0.054 0.000 1.097 100 F CA 0.749 58.751 58.000 0.002 0.000 1.264 100 F CB -1.681 37.300 39.000 -0.031 0.000 1.001 100 F HN 0.100 nan 8.300 nan 0.000 0.479 101 A N 0.395 123.339 122.820 0.206 0.000 1.930 101 A HA -0.110 4.210 4.320 -0.001 0.000 0.217 101 A C 2.358 180.159 177.584 0.362 0.000 1.175 101 A CA 1.349 53.598 52.037 0.352 0.000 0.627 101 A CB -1.072 18.041 19.000 0.189 0.000 0.815 101 A HN 0.357 nan 8.150 nan 0.000 0.443 102 I N -0.265 120.447 120.570 0.237 0.000 2.226 102 I HA -0.223 3.946 4.170 -0.001 0.000 0.245 102 I C 2.649 178.905 176.117 0.231 0.000 1.100 102 I CA 1.360 62.782 61.300 0.203 0.000 1.374 102 I CB -0.322 37.739 38.000 0.101 0.000 1.057 102 I HN 0.238 nan 8.210 nan 0.000 0.413 103 S N 0.859 116.701 115.700 0.237 0.000 2.359 103 S HA -0.150 4.319 4.470 -0.001 0.000 0.224 103 S C 2.152 176.849 174.600 0.162 0.000 1.035 103 S CA 1.506 59.834 58.200 0.214 0.000 1.018 103 S CB -0.828 62.486 63.200 0.189 0.000 0.876 103 S HN 0.640 nan 8.310 nan 0.000 0.448 104 G N 1.585 110.457 108.800 0.119 0.000 2.440 104 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.218 104 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.218 104 G C 1.349 176.267 174.900 0.031 0.000 1.154 104 G CA 0.886 45.991 45.100 0.008 0.000 0.767 104 G HN 0.489 nan 8.290 nan 0.000 0.552 105 I N 0.574 121.211 120.570 0.112 0.000 2.163 105 I HA -0.101 4.068 4.170 -0.001 0.000 0.240 105 I C 2.427 178.658 176.117 0.190 0.000 1.081 105 I CA 1.447 62.840 61.300 0.155 0.000 1.353 105 I CB -0.354 37.786 38.000 0.233 0.000 1.054 105 I HN 0.140 nan 8.210 nan 0.000 0.407 106 D N 0.938 121.482 120.400 0.240 0.000 2.133 106 D HA -0.299 4.341 4.640 -0.001 0.000 0.192 106 D C 2.283 178.784 176.300 0.336 0.000 1.001 106 D CA 1.765 55.955 54.000 0.317 0.000 0.844 106 D CB -0.042 40.995 40.800 0.396 0.000 0.944 106 D HN 0.199 nan 8.370 nan 0.000 0.447 107 M N -0.122 119.626 119.600 0.246 0.000 2.065 107 M HA -0.216 4.264 4.480 -0.001 0.000 0.259 107 M C 2.163 178.579 176.300 0.194 0.000 1.069 107 M CA 2.083 57.503 55.300 0.199 0.000 1.110 107 M CB -0.197 32.459 32.600 0.092 0.000 1.328 107 M HN 0.141 nan 8.290 nan 0.000 0.405 108 A N 0.503 123.409 122.820 0.143 0.000 1.948 108 A HA -0.186 4.133 4.320 -0.001 0.000 0.220 108 A C 1.983 179.654 177.584 0.146 0.000 1.177 108 A CA 1.741 53.855 52.037 0.129 0.000 0.636 108 A CB -1.132 17.930 19.000 0.104 0.000 0.815 108 A HN 0.641 nan 8.150 nan 0.000 0.449 109 L N -2.495 118.829 121.223 0.167 0.000 2.093 109 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 109 L C 2.505 179.469 176.870 0.156 0.000 1.085 109 L CA 1.219 56.150 54.840 0.152 0.000 0.755 109 L CB -0.677 41.483 42.059 0.169 0.000 0.904 109 L HN 0.434 nan 8.230 nan 0.000 0.435 110 Y N 0.125 120.526 120.300 0.168 0.000 2.224 110 Y HA -0.282 4.268 4.550 -0.000 0.000 0.289 110 Y C 2.453 178.363 175.900 0.017 0.000 1.146 110 Y CA 1.696 59.815 58.100 0.031 0.000 1.182 110 Y CB -0.330 38.032 38.460 -0.163 0.000 0.983 110 Y HN 0.212 nan 8.280 nan 0.000 0.524 111 D N -0.217 120.262 120.400 0.131 0.000 2.084 111 D HA -0.157 4.482 4.640 -0.001 0.000 0.196 111 D C 2.104 178.424 176.300 0.034 0.000 0.985 111 D CA 0.859 54.888 54.000 0.048 0.000 0.826 111 D CB -0.306 40.526 40.800 0.052 0.000 0.978 111 D HN 0.179 nan 8.370 nan 0.000 0.456 112 L N 0.713 121.972 121.223 0.061 0.000 1.994 112 L HA -0.003 4.336 4.340 -0.001 0.000 0.208 112 L C 2.193 179.080 176.870 0.029 0.000 1.071 112 L CA 2.358 57.221 54.840 0.039 0.000 0.745 112 L CB -1.221 40.875 42.059 0.061 0.000 0.892 112 L HN 0.058 nan 8.230 nan 0.000 0.431 113 A N -0.512 122.343 122.820 0.059 0.000 1.908 113 A HA -0.109 4.210 4.320 -0.001 0.000 0.218 113 A C 2.339 179.951 177.584 0.047 0.000 1.181 113 A CA 1.708 53.773 52.037 0.047 0.000 0.627 113 A CB -1.641 17.414 19.000 0.093 0.000 0.818 113 A HN 0.567 nan 8.150 nan 0.000 0.445 114 G N -0.506 108.327 108.800 0.056 0.000 2.418 114 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.217 114 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.217 114 G C 1.672 176.562 174.900 -0.017 0.000 1.158 114 G CA 1.118 46.225 45.100 0.011 0.000 0.771 114 G HN 0.579 nan 8.290 nan 0.000 0.545 115 K N -0.072 120.313 120.400 -0.026 0.000 2.148 115 K HA -0.012 4.308 4.320 -0.001 0.000 0.204 115 K C 2.689 179.270 176.600 -0.033 0.000 1.050 115 K CA 0.936 57.197 56.287 -0.043 0.000 0.942 115 K CB -0.094 32.361 32.500 -0.076 0.000 0.724 115 K HN 0.338 nan 8.250 nan 0.000 0.446 116 Q N 0.297 120.084 119.800 -0.022 0.000 2.079 116 Q HA -0.071 4.268 4.340 -0.001 0.000 0.200 116 Q C 1.715 177.706 176.000 -0.016 0.000 0.974 116 Q CA 1.118 56.910 55.803 -0.019 0.000 0.840 116 Q CB 0.108 28.835 28.738 -0.017 0.000 0.898 116 Q HN 0.305 nan 8.270 nan 0.000 0.430 117 L N -1.219 119.997 121.223 -0.012 0.000 2.585 117 L HA 0.238 4.577 4.340 -0.001 0.000 0.226 117 L C 0.912 177.774 176.870 -0.012 0.000 1.113 117 L CA 0.190 55.025 54.840 -0.009 0.000 0.876 117 L CB 0.122 42.179 42.059 -0.003 0.000 1.072 117 L HN 0.318 nan 8.230 nan 0.000 0.468 118 G N 1.849 110.639 108.800 -0.017 0.000 2.295 118 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.287 118 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.287 118 G C -0.012 174.873 174.900 -0.025 0.000 1.055 118 G CA 0.402 45.490 45.100 -0.019 0.000 0.922 118 G HN 0.304 nan 8.290 nan 0.000 0.503 119 V N -3.347 116.545 119.914 -0.037 0.000 2.914 119 V HA 0.955 5.075 4.120 -0.001 0.000 0.314 119 V C -2.274 173.755 176.094 -0.110 0.000 1.084 119 V CA -2.826 59.432 62.300 -0.070 0.000 0.963 119 V CB 2.508 34.290 31.823 -0.068 0.000 1.025 119 V HN 0.099 nan 8.190 nan 0.000 0.432 120 P HA 0.205 nan 4.420 nan 0.000 0.271 120 P C 0.721 177.833 177.300 -0.314 0.000 1.216 120 P CA 0.391 63.358 63.100 -0.222 0.000 0.776 120 P CB 1.424 32.927 31.700 -0.329 0.000 0.881 121 A N 3.784 126.411 122.820 -0.322 0.000 1.978 121 A HA -0.238 4.082 4.320 -0.001 0.000 0.220 121 A C 1.942 179.529 177.584 0.005 0.000 1.170 121 A CA 1.774 53.698 52.037 -0.187 0.000 0.636 121 A CB -1.822 16.983 19.000 -0.326 0.000 0.810 121 A HN 0.709 nan 8.150 nan 0.000 0.448 122 Y N -0.420 120.054 120.300 0.290 0.000 2.256 122 Y HA -0.089 4.460 4.550 -0.000 0.000 0.288 122 Y C 1.815 177.784 175.900 0.115 0.000 1.155 122 Y CA 1.368 59.595 58.100 0.212 0.000 1.203 122 Y CB -0.640 37.941 38.460 0.201 0.000 0.980 122 Y HN 0.191 nan 8.280 nan 0.000 0.530 123 K N 0.727 121.039 120.400 -0.146 0.000 2.148 123 K HA -0.004 4.316 4.320 -0.001 0.000 0.204 123 K C 1.806 178.451 176.600 0.075 0.000 1.050 123 K CA 1.475 57.750 56.287 -0.019 0.000 0.942 123 K CB -0.213 32.197 32.500 -0.151 0.000 0.724 123 K HN 0.410 nan 8.250 nan 0.000 0.446 124 L N 0.145 121.423 121.223 0.091 0.000 2.478 124 L HA 0.029 4.369 4.340 -0.001 0.000 0.223 124 L C 1.804 178.793 176.870 0.198 0.000 1.140 124 L CA 0.449 55.406 54.840 0.196 0.000 0.842 124 L CB -0.128 42.093 42.059 0.270 0.000 0.953 124 L HN 0.180 nan 8.230 nan 0.000 0.452 125 M N -0.776 118.905 119.600 0.134 0.000 2.494 125 M HA 0.208 4.687 4.480 -0.001 0.000 0.232 125 M C 1.241 177.599 176.300 0.098 0.000 1.137 125 M CA 0.571 55.921 55.300 0.084 0.000 1.012 125 M CB 0.597 33.215 32.600 0.030 0.000 1.567 125 M HN 0.344 nan 8.290 nan 0.000 0.486 126 G N -0.035 108.837 108.800 0.120 0.000 2.231 126 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.206 126 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.206 126 G C 0.384 175.347 174.900 0.105 0.000 0.996 126 G CA -0.399 44.762 45.100 0.101 0.000 0.645 126 G HN 0.915 nan 8.290 nan 0.000 0.498 127 G N -0.743 108.153 108.800 0.160 0.000 2.650 127 G HA2 0.493 4.453 3.960 -0.001 0.000 0.686 127 G HA3 0.493 4.453 3.960 -0.001 0.000 0.686 127 G C 0.163 175.153 174.900 0.149 0.000 1.205 127 G CA 0.807 46.033 45.100 0.210 0.000 0.781 127 G HN 2.132 nan 8.290 nan 0.000 0.648 128 A N 0.437 123.324 122.820 0.112 0.000 2.488 128 A HA 0.612 4.931 4.320 -0.001 0.000 0.249 128 A C 0.943 178.483 177.584 -0.074 0.000 1.083 128 A CA 0.972 52.938 52.037 -0.119 0.000 0.768 128 A CB 0.449 19.240 19.000 -0.347 0.000 1.017 128 A HN 0.852 nan 8.150 nan 0.000 0.496 129 Q N 0.390 120.141 119.800 -0.082 0.000 2.135 129 Q HA 0.149 4.488 4.340 -0.001 0.000 0.222 129 Q C -0.290 175.674 176.000 -0.060 0.000 0.808 129 Q CA 0.024 55.789 55.803 -0.064 0.000 1.049 129 Q CB 0.405 29.111 28.738 -0.052 0.000 1.168 129 Q HN 0.848 nan 8.270 nan 0.000 0.483 130 K N -2.773 117.575 120.400 -0.087 0.000 2.533 130 K HA 0.710 5.029 4.320 -0.001 0.000 0.272 130 K C -0.049 176.491 176.600 -0.099 0.000 0.985 130 K CA -0.437 55.803 56.287 -0.079 0.000 0.876 130 K CB 1.024 33.482 32.500 -0.070 0.000 1.452 130 K HN -0.131 nan 8.250 nan 0.000 0.439 131 A N 0.673 123.446 122.820 -0.079 0.000 1.970 131 A HA -0.008 4.311 4.320 -0.001 0.000 0.216 131 A C 0.493 178.024 177.584 -0.087 0.000 1.170 131 A CA 1.134 53.125 52.037 -0.076 0.000 0.645 131 A CB -0.153 18.815 19.000 -0.054 0.000 0.816 131 A HN 0.670 nan 8.150 nan 0.000 0.447 132 Q N -1.546 118.203 119.800 -0.085 0.000 2.416 132 Q HA 0.516 4.856 4.340 -0.001 0.000 0.281 132 Q C -2.067 173.880 176.000 -0.088 0.000 1.067 132 Q CA -0.855 54.898 55.803 -0.082 0.000 0.809 132 Q CB 2.263 30.967 28.738 -0.056 0.000 1.418 132 Q HN 0.294 nan 8.270 nan 0.000 0.411 133 L N 1.467 122.634 121.223 -0.093 0.000 2.265 133 L HA 0.457 4.797 4.340 -0.001 0.000 0.289 133 L C -1.048 175.780 176.870 -0.069 0.000 1.033 133 L CA 0.449 55.235 54.840 -0.089 0.000 0.814 133 L CB 1.409 43.401 42.059 -0.112 0.000 1.203 133 L HN 0.498 nan 8.230 nan 0.000 0.423 134 T N 7.422 121.955 114.554 -0.035 0.000 2.947 134 T HA 0.470 4.820 4.350 -0.001 0.000 0.337 134 T C -2.572 172.166 174.700 0.063 0.000 1.139 134 T CA -0.964 61.153 62.100 0.027 0.000 0.992 134 T CB 0.794 69.698 68.868 0.060 0.000 1.043 134 T HN 0.455 nan 8.240 nan 0.000 0.498 135 P HA 0.318 nan 4.420 nan 0.000 0.280 135 P C -1.047 176.020 177.300 -0.388 0.000 1.272 135 P CA -0.781 62.123 63.100 -0.326 0.000 0.819 135 P CB 0.637 31.901 31.700 -0.727 0.000 1.122 136 Y N -0.890 119.161 120.300 -0.414 0.000 2.323 136 Y HA 0.634 5.184 4.550 -0.001 0.000 0.331 136 Y C -1.042 174.585 175.900 -0.455 0.000 1.092 136 Y CA -1.377 56.414 58.100 -0.514 0.000 1.150 136 Y CB 0.271 38.373 38.460 -0.595 0.000 1.200 136 Y HN 0.042 nan 8.280 nan 0.000 0.472 137 F N 2.300 122.297 119.950 0.078 0.000 2.391 137 F HA 0.353 4.880 4.527 -0.001 0.000 0.359 137 F C 0.345 176.216 175.800 0.117 0.000 1.122 137 F CA -0.756 57.291 58.000 0.077 0.000 1.120 137 F CB 1.385 40.365 39.000 -0.034 0.000 1.142 137 F HN 0.533 nan 8.300 nan 0.000 0.483 138 T N 5.642 120.407 114.554 0.352 0.000 2.769 138 T HA 0.331 4.681 4.350 -0.001 0.000 0.293 138 T C 0.035 174.957 174.700 0.371 0.000 0.931 138 T CA -0.177 62.154 62.100 0.384 0.000 1.139 138 T CB -0.067 69.075 68.868 0.457 0.000 0.881 138 T HN 0.313 nan 8.240 nan 0.000 0.532 139 L N 4.438 125.839 121.223 0.297 0.000 2.280 139 L HA 0.491 4.830 4.340 -0.001 0.000 0.287 139 L C -0.760 176.373 176.870 0.437 0.000 1.023 139 L CA -1.020 54.017 54.840 0.328 0.000 0.819 139 L CB 0.740 42.950 42.059 0.252 0.000 1.212 139 L HN 0.622 nan 8.230 nan 0.000 0.420 140 Y N 6.039 126.487 120.300 0.247 0.000 2.338 140 Y HA 0.510 5.060 4.550 -0.000 0.000 0.333 140 Y C -2.336 173.622 175.900 0.096 0.000 0.968 140 Y CA -2.077 56.078 58.100 0.090 0.000 1.123 140 Y CB 2.044 40.439 38.460 -0.108 0.000 1.165 140 Y HN 0.356 nan 8.280 nan 0.000 0.452 141 P HA 0.113 nan 4.420 nan 0.000 0.278 141 P C -0.752 176.538 177.300 -0.017 0.000 1.238 141 P CA -0.365 62.517 63.100 -0.364 0.000 0.794 141 P CB 1.738 33.004 31.700 -0.724 0.000 0.955 142 S N 1.659 117.431 115.700 0.120 0.000 2.411 142 S HA 0.387 4.857 4.470 -0.001 0.000 0.304 142 S C 0.163 174.789 174.600 0.044 0.000 1.098 142 S CA -0.458 57.828 58.200 0.144 0.000 1.068 142 S CB -1.223 62.017 63.200 0.068 0.000 1.032 142 S HN 0.304 nan 8.310 nan 0.000 0.511 143 V N 2.199 122.140 119.914 0.046 0.000 3.158 143 V HA 0.990 5.110 4.120 -0.001 0.000 0.311 143 V C 0.171 176.289 176.094 0.041 0.000 1.181 143 V CA -1.349 60.959 62.300 0.014 0.000 1.054 143 V CB 1.050 32.856 31.823 -0.029 0.000 1.085 143 V HN 0.733 nan 8.190 nan 0.000 0.446 144 A N 0.437 123.272 122.820 0.025 0.000 2.286 144 A HA 0.873 5.193 4.320 -0.001 0.000 0.286 144 A C 0.604 178.206 177.584 0.029 0.000 1.097 144 A CA -0.030 52.025 52.037 0.031 0.000 0.821 144 A CB 0.460 19.472 19.000 0.020 0.000 1.076 144 A HN 2.210 nan 8.150 nan 0.000 0.490 145 A N 0.195 123.036 122.820 0.035 0.000 2.483 145 A HA 0.454 4.774 4.320 -0.001 0.000 0.238 145 A C 1.233 178.824 177.584 0.012 0.000 1.070 145 A CA 1.507 53.560 52.037 0.026 0.000 0.770 145 A CB -0.926 18.092 19.000 0.029 0.000 1.008 145 A HN 2.542 nan 8.150 nan 0.000 0.497 146 D N -1.269 119.132 120.400 0.002 0.000 2.876 146 D HA 0.183 4.823 4.640 -0.001 0.000 0.196 146 D C 0.704 176.998 176.300 -0.009 0.000 1.014 146 D CA 1.388 55.386 54.000 -0.005 0.000 1.012 146 D CB -2.181 38.619 40.800 0.001 0.000 1.080 146 D HN 2.427 nan 8.370 nan 0.000 0.438 147 A N 0.576 123.390 122.820 -0.009 0.000 2.540 147 A HA 0.566 4.886 4.320 -0.001 0.000 0.239 147 A C 1.319 178.887 177.584 -0.026 0.000 1.061 147 A CA 1.226 53.255 52.037 -0.013 0.000 0.758 147 A CB 0.054 19.045 19.000 -0.015 0.000 0.991 147 A HN 1.748 nan 8.150 nan 0.000 0.502 148 T N 0.732 115.275 114.554 -0.017 0.000 2.849 148 T HA 0.423 4.773 4.350 -0.001 0.000 0.284 148 T C 1.287 175.970 174.700 -0.029 0.000 1.004 148 T CA -0.522 61.563 62.100 -0.024 0.000 1.021 148 T CB 0.444 69.308 68.868 -0.006 0.000 1.013 148 T HN 0.417 nan 8.240 nan 0.000 0.527 149 L N 0.954 122.144 121.223 -0.056 0.000 2.042 149 L HA -0.118 4.222 4.340 -0.001 0.000 0.210 149 L C 3.163 180.097 176.870 0.106 0.000 1.076 149 L CA 1.678 56.479 54.840 -0.065 0.000 0.749 149 L CB -0.845 41.144 42.059 -0.118 0.000 0.893 149 L HN 0.906 nan 8.230 nan 0.000 0.432 150 S N -0.171 115.577 115.700 0.080 0.000 2.356 150 S HA -0.215 4.255 4.470 -0.001 0.000 0.223 150 S C 1.814 176.466 174.600 0.087 0.000 1.032 150 S CA 1.569 59.824 58.200 0.092 0.000 1.005 150 S CB -0.098 63.137 63.200 0.058 0.000 0.867 150 S HN 0.454 nan 8.310 nan 0.000 0.449 151 E N 0.206 120.441 120.200 0.058 0.000 2.150 151 E HA -0.063 4.286 4.350 -0.001 0.000 0.193 151 E C 1.962 178.598 176.600 0.060 0.000 0.985 151 E CA 1.191 57.618 56.400 0.046 0.000 0.814 151 E CB -0.184 29.530 29.700 0.022 0.000 0.752 151 E HN 0.571 nan 8.360 nan 0.000 0.466 152 I N 0.335 120.959 120.570 0.089 0.000 2.202 152 I HA -0.244 3.926 4.170 -0.001 0.000 0.242 152 I C 2.251 178.521 176.117 0.255 0.000 1.091 152 I CA 0.735 62.114 61.300 0.131 0.000 1.368 152 I CB -0.129 37.973 38.000 0.170 0.000 1.058 152 I HN -0.017 nan 8.210 nan 0.000 0.410 153 V N 0.593 120.689 119.914 0.303 0.000 2.407 153 V HA -0.242 3.877 4.120 -0.001 0.000 0.248 153 V C 2.451 178.648 176.094 0.172 0.000 1.055 153 V CA 1.678 64.128 62.300 0.250 0.000 1.049 153 V CB -0.639 31.273 31.823 0.148 0.000 0.662 153 V HN 0.407 nan 8.190 nan 0.000 0.455 154 E N 0.323 120.592 120.200 0.116 0.000 2.150 154 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 154 E C 2.286 178.923 176.600 0.063 0.000 0.985 154 E CA 1.377 57.822 56.400 0.075 0.000 0.814 154 E CB -0.385 29.346 29.700 0.052 0.000 0.752 154 E HN 0.596 nan 8.360 nan 0.000 0.466 155 A N -0.077 122.769 122.820 0.044 0.000 2.067 155 A HA -0.111 4.209 4.320 -0.001 0.000 0.217 155 A C 1.783 179.358 177.584 -0.015 0.000 1.156 155 A CA 0.554 52.586 52.037 -0.009 0.000 0.683 155 A CB -0.476 18.484 19.000 -0.068 0.000 0.808 155 A HN 0.160 nan 8.150 nan 0.000 0.455 156 Y N 0.616 120.928 120.300 0.020 0.000 2.352 156 Y HA -0.106 4.444 4.550 -0.001 0.000 0.292 156 Y C 2.270 178.166 175.900 -0.006 0.000 1.136 156 Y CA 1.468 59.568 58.100 0.002 0.000 1.227 156 Y CB -0.102 38.339 38.460 -0.032 0.000 0.991 156 Y HN 0.288 nan 8.280 nan 0.000 0.545 157 K N -0.157 120.333 120.400 0.150 0.000 2.009 157 K HA -0.171 4.148 4.320 -0.001 0.000 0.210 157 K C -0.511 176.132 176.600 0.072 0.000 1.049 157 K CA 1.884 58.221 56.287 0.082 0.000 0.929 157 K CB -1.425 31.107 32.500 0.053 0.000 0.714 157 K HN 0.268 nan 8.250 nan 0.000 0.440 158 P HA -0.139 nan 4.420 nan 0.000 0.219 158 P C 1.447 178.806 177.300 0.098 0.000 1.150 158 P CA 1.190 64.330 63.100 0.068 0.000 0.814 158 P CB 0.017 31.751 31.700 0.057 0.000 0.787 159 L N -0.766 120.531 121.223 0.123 0.000 1.994 159 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 159 L C 2.719 179.649 176.870 0.099 0.000 1.071 159 L CA 1.523 56.461 54.840 0.164 0.000 0.745 159 L CB -0.718 41.449 42.059 0.181 0.000 0.892 159 L HN -0.135 nan 8.230 nan 0.000 0.431 160 I N -0.462 120.151 120.570 0.072 0.000 2.315 160 I HA -0.255 3.914 4.170 -0.001 0.000 0.248 160 I C 2.710 178.823 176.117 -0.006 0.000 1.117 160 I CA 1.065 62.359 61.300 -0.010 0.000 1.404 160 I CB -0.388 37.593 38.000 -0.033 0.000 1.071 160 I HN 0.195 nan 8.210 nan 0.000 0.419 161 A N 0.420 123.255 122.820 0.025 0.000 1.933 161 A HA -0.250 4.070 4.320 -0.001 0.000 0.218 161 A C 2.343 179.953 177.584 0.043 0.000 1.175 161 A CA 1.724 53.775 52.037 0.024 0.000 0.628 161 A CB -0.455 18.561 19.000 0.027 0.000 0.814 161 A HN 0.307 nan 8.150 nan 0.000 0.444 162 K N -0.433 120.022 120.400 0.092 0.000 2.057 162 K HA -0.058 4.261 4.320 -0.001 0.000 0.207 162 K C 2.215 178.925 176.600 0.184 0.000 1.049 162 K CA 1.106 57.482 56.287 0.148 0.000 0.931 162 K CB -0.295 32.359 32.500 0.257 0.000 0.714 162 K HN 0.408 nan 8.250 nan 0.000 0.440 163 A N 1.458 124.364 122.820 0.143 0.000 1.877 163 A HA -0.215 4.105 4.320 -0.001 0.000 0.216 163 A C 1.856 179.429 177.584 -0.019 0.000 1.186 163 A CA 1.785 53.824 52.037 0.004 0.000 0.620 163 A CB -0.400 18.440 19.000 -0.268 0.000 0.822 163 A HN 0.265 nan 8.150 nan 0.000 0.443 164 K N -0.541 119.845 120.400 -0.023 0.000 2.063 164 K HA -0.187 4.132 4.320 -0.001 0.000 0.208 164 K C 2.105 178.698 176.600 -0.012 0.000 1.048 164 K CA 1.417 57.691 56.287 -0.020 0.000 0.928 164 K CB -0.182 32.307 32.500 -0.019 0.000 0.713 164 K HN 0.582 nan 8.250 nan 0.000 0.442 165 E N 0.829 121.028 120.200 -0.002 0.000 2.153 165 E HA -0.179 4.171 4.350 -0.001 0.000 0.194 165 E C 1.680 178.264 176.600 -0.028 0.000 0.988 165 E CA 0.881 57.275 56.400 -0.009 0.000 0.811 165 E CB 0.263 29.961 29.700 -0.003 0.000 0.746 165 E HN 0.164 nan 8.360 nan 0.000 0.466 166 R N -0.906 119.571 120.500 -0.039 0.000 2.275 166 R HA 0.028 4.368 4.340 -0.001 0.000 0.199 166 R C 1.414 177.676 176.300 -0.064 0.000 0.989 166 R CA 0.797 56.846 56.100 -0.085 0.000 1.016 166 R CB -0.008 30.195 30.300 -0.162 0.000 0.918 166 R HN 0.299 nan 8.270 nan 0.000 0.473 167 G N 0.763 109.543 108.800 -0.034 0.000 2.137 167 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.237 167 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.237 167 G C 0.300 175.210 174.900 0.015 0.000 1.002 167 G CA 0.163 45.257 45.100 -0.010 0.000 0.702 167 G HN 0.576 nan 8.290 nan 0.000 0.515 168 A N -0.204 122.619 122.820 0.004 0.000 2.531 168 A HA 0.527 4.847 4.320 -0.001 0.000 0.236 168 A C 1.474 179.105 177.584 0.078 0.000 1.062 168 A CA 1.061 53.149 52.037 0.085 0.000 0.760 168 A CB 0.371 19.392 19.000 0.035 0.000 0.995 168 A HN 0.288 nan 8.150 nan 0.000 0.501 169 K N 0.598 121.070 120.400 0.120 0.000 2.361 169 K HA 0.290 4.609 4.320 -0.001 0.000 0.196 169 K C 0.408 176.967 176.600 -0.067 0.000 1.039 169 K CA 1.235 57.568 56.287 0.077 0.000 1.001 169 K CB 0.079 32.710 32.500 0.219 0.000 0.795 169 K HN 0.882 nan 8.250 nan 0.000 0.495 170 A N 0.852 123.579 122.820 -0.155 0.000 2.566 170 A HA 0.509 4.829 4.320 -0.001 0.000 0.297 170 A C -0.979 176.489 177.584 -0.193 0.000 1.059 170 A CA -0.790 51.023 52.037 -0.372 0.000 0.691 170 A CB 1.418 19.812 19.000 -1.010 0.000 1.282 170 A HN -0.057 nan 8.150 nan 0.000 0.401 171 V N -0.925 118.849 119.914 -0.233 0.000 2.876 171 V HA 0.843 4.963 4.120 -0.001 0.000 0.312 171 V C -0.576 175.383 176.094 -0.226 0.000 1.085 171 V CA -0.930 61.291 62.300 -0.132 0.000 0.945 171 V CB 1.777 33.509 31.823 -0.151 0.000 1.017 171 V HN 1.039 nan 8.190 nan 0.000 0.428 172 K N 2.316 122.664 120.400 -0.086 0.000 2.182 172 K HA 0.802 5.121 4.320 -0.001 0.000 0.262 172 K C -0.635 175.949 176.600 -0.027 0.000 0.957 172 K CA -0.578 55.628 56.287 -0.134 0.000 0.842 172 K CB 1.950 34.437 32.500 -0.023 0.000 1.099 172 K HN 1.115 nan 8.250 nan 0.000 0.438 173 V N 0.086 119.939 119.914 -0.101 0.000 3.019 173 V HA 0.714 4.834 4.120 -0.001 0.000 0.317 173 V C -0.708 175.424 176.094 0.063 0.000 1.094 173 V CA -0.811 61.435 62.300 -0.090 0.000 1.000 173 V CB 1.456 32.965 31.823 -0.523 0.000 1.060 173 V HN 0.888 nan 8.190 nan 0.000 0.443 174 C N 1.714 121.139 119.300 0.208 0.000 2.707 174 C HA 0.654 5.113 4.460 -0.001 0.000 0.313 174 C C -0.005 175.160 174.990 0.292 0.000 1.209 174 C CA -0.662 58.498 59.018 0.237 0.000 1.635 174 C CB 1.222 29.125 27.740 0.271 0.000 2.206 174 C HN 0.841 nan 8.230 nan 0.000 0.485 175 I N 3.674 124.381 120.570 0.228 0.000 2.287 175 I HA 0.195 4.365 4.170 -0.001 0.000 0.290 175 I C 0.028 176.180 176.117 0.059 0.000 1.069 175 I CA -0.008 61.380 61.300 0.147 0.000 1.237 175 I CB 0.136 38.195 38.000 0.099 0.000 1.418 175 I HN 0.449 nan 8.210 nan 0.000 0.481 176 I N 7.918 128.499 120.570 0.017 0.000 2.752 176 I HA 0.048 4.217 4.170 -0.001 0.000 0.289 176 I C -1.927 174.172 176.117 -0.030 0.000 1.197 176 I CA -1.415 59.893 61.300 0.014 0.000 1.432 176 I CB -0.453 37.530 38.000 -0.028 0.000 1.359 176 I HN 0.203 nan 8.210 nan 0.000 0.571 177 P HA 0.063 nan 4.420 nan 0.000 0.262 177 P C -0.398 176.870 177.300 -0.054 0.000 1.199 177 P CA 0.473 63.555 63.100 -0.030 0.000 0.763 177 P CB 0.165 31.871 31.700 0.010 0.000 0.790 178 N N 2.344 120.988 118.700 -0.094 0.000 2.664 178 N HA 0.065 4.805 4.740 -0.001 0.000 0.268 178 N C -0.078 175.368 175.510 -0.106 0.000 1.222 178 N CA -0.375 52.618 53.050 -0.095 0.000 0.805 178 N CB 0.620 39.034 38.487 -0.121 0.000 1.399 178 N HN 0.192 nan 8.380 nan 0.000 0.547 179 D N 2.197 122.549 120.400 -0.081 0.000 2.340 179 D HA -0.034 4.606 4.640 -0.001 0.000 0.220 179 D C 0.508 176.768 176.300 -0.067 0.000 1.039 179 D CA 0.554 54.506 54.000 -0.081 0.000 0.866 179 D CB 0.258 41.022 40.800 -0.060 0.000 0.913 179 D HN 0.452 nan 8.370 nan 0.000 0.523 180 K N -0.189 120.174 120.400 -0.062 0.000 2.487 180 K HA 0.186 4.506 4.320 -0.001 0.000 0.192 180 K C 0.087 176.653 176.600 -0.056 0.000 1.027 180 K CA 0.003 56.259 56.287 -0.051 0.000 1.054 180 K CB 1.022 33.497 32.500 -0.042 0.000 0.824 180 K HN 0.018 nan 8.250 nan 0.000 0.510 181 V N 1.354 121.224 119.914 -0.073 0.000 2.628 181 V HA 0.211 4.330 4.120 -0.001 0.000 0.306 181 V C -0.358 175.696 176.094 -0.067 0.000 1.045 181 V CA -0.778 61.480 62.300 -0.071 0.000 0.905 181 V CB 2.000 33.766 31.823 -0.095 0.000 0.997 181 V HN 0.307 nan 8.190 nan 0.000 0.436 182 S N 2.912 118.590 115.700 -0.037 0.000 2.652 182 S HA 0.273 4.742 4.470 -0.001 0.000 0.270 182 S C 0.634 175.253 174.600 0.031 0.000 1.243 182 S CA -0.387 57.801 58.200 -0.021 0.000 0.999 182 S CB 1.260 64.447 63.200 -0.021 0.000 0.973 182 S HN 0.705 nan 8.310 nan 0.000 0.544 183 D N 0.896 121.345 120.400 0.082 0.000 2.144 183 D HA -0.078 4.561 4.640 -0.001 0.000 0.199 183 D C 1.677 178.165 176.300 0.314 0.000 0.984 183 D CA 1.243 55.395 54.000 0.253 0.000 0.834 183 D CB -0.268 40.770 40.800 0.397 0.000 0.955 183 D HN 0.646 nan 8.370 nan 0.000 0.465 184 K N 1.448 122.001 120.400 0.254 0.000 2.063 184 K HA -0.152 4.167 4.320 -0.001 0.000 0.208 184 K C 1.725 178.430 176.600 0.175 0.000 1.048 184 K CA 1.338 57.800 56.287 0.292 0.000 0.928 184 K CB -0.188 32.429 32.500 0.195 0.000 0.713 184 K HN 0.124 nan 8.250 nan 0.000 0.442 185 E N -0.280 119.988 120.200 0.113 0.000 2.150 185 E HA -0.117 4.233 4.350 -0.001 0.000 0.193 185 E C 1.808 178.471 176.600 0.106 0.000 0.985 185 E CA 0.865 57.314 56.400 0.082 0.000 0.814 185 E CB -0.048 29.671 29.700 0.030 0.000 0.752 185 E HN 0.215 nan 8.360 nan 0.000 0.466 186 I N 0.621 121.260 120.570 0.116 0.000 2.315 186 I HA -0.192 3.978 4.170 -0.001 0.000 0.248 186 I C 2.335 178.572 176.117 0.200 0.000 1.117 186 I CA 0.892 62.291 61.300 0.165 0.000 1.404 186 I CB -0.950 37.148 38.000 0.163 0.000 1.071 186 I HN 0.011 nan 8.210 nan 0.000 0.419 187 V N 1.422 121.424 119.914 0.146 0.000 2.287 187 V HA -0.301 3.819 4.120 -0.001 0.000 0.248 187 V C 2.826 178.958 176.094 0.063 0.000 1.053 187 V CA 1.980 64.314 62.300 0.056 0.000 1.027 187 V CB -1.092 30.730 31.823 -0.002 0.000 0.646 187 V HN 0.463 nan 8.190 nan 0.000 0.447 188 A N -0.887 121.990 122.820 0.094 0.000 1.883 188 A HA -0.296 4.023 4.320 -0.001 0.000 0.217 188 A C 2.166 179.813 177.584 0.106 0.000 1.186 188 A CA 2.252 54.338 52.037 0.083 0.000 0.624 188 A CB -0.878 18.174 19.000 0.087 0.000 0.822 188 A HN 0.692 nan 8.150 nan 0.000 0.444 189 Y N 0.656 120.960 120.300 0.008 0.000 2.128 189 Y HA -0.216 4.334 4.550 -0.001 0.000 0.284 189 Y C 1.923 177.808 175.900 -0.025 0.000 1.154 189 Y CA 2.097 60.197 58.100 -0.001 0.000 1.149 189 Y CB -0.366 38.101 38.460 0.012 0.000 0.976 189 Y HN 0.211 nan 8.280 nan 0.000 0.505 190 L N -0.124 121.063 121.223 -0.061 0.000 2.093 190 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 190 L C 2.656 179.416 176.870 -0.184 0.000 1.085 190 L CA 1.337 56.051 54.840 -0.209 0.000 0.755 190 L CB -0.550 41.487 42.059 -0.036 0.000 0.904 190 L HN 0.176 nan 8.230 nan 0.000 0.435 191 R N 0.028 120.472 120.500 -0.093 0.000 2.081 191 R HA -0.213 4.126 4.340 -0.001 0.000 0.235 191 R C 2.205 178.445 176.300 -0.100 0.000 1.131 191 R CA 1.588 57.643 56.100 -0.075 0.000 0.960 191 R CB -0.297 29.991 30.300 -0.021 0.000 0.856 191 R HN 0.415 nan 8.270 nan 0.000 0.436 192 E N 1.053 121.193 120.200 -0.100 0.000 2.077 192 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 192 E C 2.009 178.499 176.600 -0.183 0.000 0.989 192 E CA 0.914 57.253 56.400 -0.101 0.000 0.800 192 E CB 0.009 29.677 29.700 -0.054 0.000 0.746 192 E HN 0.275 nan 8.360 nan 0.000 0.452 193 L N 0.374 121.413 121.223 -0.307 0.000 2.083 193 L HA -0.182 4.158 4.340 -0.001 0.000 0.209 193 L C 2.788 179.456 176.870 -0.337 0.000 1.083 193 L CA 1.192 55.802 54.840 -0.383 0.000 0.752 193 L CB -0.378 41.329 42.059 -0.586 0.000 0.899 193 L HN 0.102 nan 8.230 nan 0.000 0.433 194 R N 0.786 121.093 120.500 -0.323 0.000 2.075 194 R HA -0.156 4.184 4.340 -0.001 0.000 0.232 194 R C 1.965 178.033 176.300 -0.387 0.000 1.126 194 R CA 1.484 57.337 56.100 -0.412 0.000 0.963 194 R CB -0.379 29.648 30.300 -0.455 0.000 0.858 194 R HN 0.338 nan 8.270 nan 0.000 0.435 195 E N -0.388 119.685 120.200 -0.211 0.000 2.097 195 E HA -0.194 4.156 4.350 -0.001 0.000 0.196 195 E C 1.852 178.378 176.600 -0.122 0.000 1.000 195 E CA 1.856 58.194 56.400 -0.104 0.000 0.804 195 E CB -0.081 29.601 29.700 -0.030 0.000 0.740 195 E HN 0.188 nan 8.360 nan 0.000 0.454 196 V N 1.060 120.886 119.914 -0.148 0.000 2.379 196 V HA -0.209 3.911 4.120 -0.001 0.000 0.245 196 V C 2.192 178.196 176.094 -0.149 0.000 1.044 196 V CA 1.312 63.539 62.300 -0.121 0.000 1.036 196 V CB -0.301 31.455 31.823 -0.112 0.000 0.664 196 V HN 0.243 nan 8.190 nan 0.000 0.453 197 I N -0.223 120.211 120.570 -0.227 0.000 2.315 197 I HA 0.124 4.294 4.170 -0.001 0.000 0.248 197 I C 1.442 177.417 176.117 -0.236 0.000 1.117 197 I CA 1.112 62.267 61.300 -0.241 0.000 1.404 197 I CB -0.622 37.192 38.000 -0.311 0.000 1.071 197 I HN 0.523 nan 8.210 nan 0.000 0.419 198 G N -0.188 108.424 108.800 -0.315 0.000 2.760 198 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.246 198 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.246 198 G C -0.620 174.008 174.900 -0.454 0.000 1.359 198 G CA -0.153 44.782 45.100 -0.275 0.000 0.861 198 G HN 0.328 nan 8.290 nan 0.000 0.541 199 W N -0.528 120.753 121.300 -0.031 0.000 3.102 199 W HA 0.517 5.177 4.660 -0.000 0.000 0.401 199 W C 1.153 177.663 176.519 -0.015 0.000 1.070 199 W CA 0.238 57.568 57.345 -0.024 0.000 1.921 199 W CB 0.699 30.148 29.460 -0.018 0.000 1.118 199 W HN 0.468 nan 8.180 nan 0.000 0.647 200 D N -0.209 120.246 120.400 0.091 0.000 2.433 200 D HA 0.186 4.826 4.640 -0.001 0.000 0.211 200 D C 0.489 176.801 176.300 0.019 0.000 1.114 200 D CA 0.521 54.562 54.000 0.067 0.000 0.837 200 D CB 0.332 41.165 40.800 0.056 0.000 0.984 200 D HN -0.071 nan 8.370 nan 0.000 0.505 201 M N 0.562 120.140 119.600 -0.036 0.000 2.393 201 M HA 0.274 4.754 4.480 -0.001 0.000 0.316 201 M C -0.801 175.432 176.300 -0.112 0.000 1.087 201 M CA -0.889 54.367 55.300 -0.074 0.000 0.937 201 M CB 2.317 34.849 32.600 -0.115 0.000 1.668 201 M HN -0.263 nan 8.290 nan 0.000 0.438 202 D N 3.102 123.426 120.400 -0.127 0.000 2.399 202 D HA 0.223 4.863 4.640 -0.001 0.000 0.241 202 D C -0.641 175.477 176.300 -0.304 0.000 1.133 202 D CA 0.501 54.389 54.000 -0.185 0.000 0.890 202 D CB 1.072 41.712 40.800 -0.266 0.000 1.201 202 D HN 0.506 nan 8.370 nan 0.000 0.432 203 M N 2.545 121.976 119.600 -0.281 0.000 2.253 203 M HA 0.384 4.864 4.480 -0.001 0.000 0.314 203 M C -1.756 174.315 176.300 -0.382 0.000 1.019 203 M CA -0.633 54.467 55.300 -0.333 0.000 0.932 203 M CB 1.156 33.572 32.600 -0.306 0.000 1.606 203 M HN 0.141 nan 8.290 nan 0.000 0.430 204 M N 4.299 123.582 119.600 -0.527 0.000 2.598 204 M HA 0.653 5.132 4.480 -0.001 0.000 0.317 204 M C -1.112 174.978 176.300 -0.349 0.000 1.179 204 M CA -0.631 54.248 55.300 -0.701 0.000 0.936 204 M CB 2.319 34.022 32.600 -1.494 0.000 1.713 204 M HN 0.446 nan 8.290 nan 0.000 0.460 205 V N 0.832 120.656 119.914 -0.149 0.000 2.487 205 V HA 0.397 4.516 4.120 -0.001 0.000 0.298 205 V C -1.125 175.056 176.094 0.145 0.000 1.028 205 V CA -0.800 61.518 62.300 0.030 0.000 0.860 205 V CB 1.966 33.868 31.823 0.132 0.000 0.991 205 V HN 0.740 nan 8.190 nan 0.000 0.427 206 D N 2.890 123.379 120.400 0.147 0.000 2.359 206 D HA 0.241 4.880 4.640 -0.001 0.000 0.230 206 D C 0.679 177.065 176.300 0.143 0.000 1.118 206 D CA -0.263 53.823 54.000 0.144 0.000 0.844 206 D CB 1.592 42.473 40.800 0.135 0.000 1.059 206 D HN 0.606 nan 8.370 nan 0.000 0.493 207 C N 3.450 122.834 119.300 0.139 0.000 2.539 207 C HA 0.144 4.603 4.460 -0.001 0.000 0.268 207 C C 1.743 176.761 174.990 0.047 0.000 1.395 207 C CA -0.360 58.779 59.018 0.201 0.000 1.757 207 C CB -1.545 26.445 27.740 0.416 0.000 1.851 207 C HN 0.789 nan 8.230 nan 0.000 0.545 208 L N -0.157 121.030 121.223 -0.061 0.000 3.742 208 L HA -0.295 4.044 4.340 -0.001 0.000 0.431 208 L C -0.044 176.849 176.870 0.039 0.000 1.220 208 L CA 0.124 54.933 54.840 -0.051 0.000 0.863 208 L CB -1.999 40.099 42.059 0.065 0.000 1.751 208 L HN 0.575 nan 8.230 nan 0.000 0.922 209 Y N -2.921 117.463 120.300 0.140 0.000 3.825 209 Y HA -0.348 4.202 4.550 -0.000 0.000 0.221 209 Y C 1.782 177.729 175.900 0.079 0.000 1.195 209 Y CA 1.293 59.482 58.100 0.148 0.000 1.699 209 Y CB -1.814 36.722 38.460 0.127 0.000 1.531 209 Y HN 0.524 nan 8.280 nan 0.000 0.640 210 R N -0.125 120.403 120.500 0.047 0.000 2.083 210 R HA -0.134 4.206 4.340 -0.001 0.000 0.237 210 R C 0.636 176.833 176.300 -0.172 0.000 1.137 210 R CA 1.546 57.511 56.100 -0.225 0.000 0.951 210 R CB 0.069 29.938 30.300 -0.718 0.000 0.851 210 R HN 0.382 nan 8.270 nan 0.000 0.434 211 W N 0.233 121.616 121.300 0.139 0.000 2.381 211 W HA 0.150 4.809 4.660 -0.001 0.000 0.329 211 W C 0.878 177.473 176.519 0.125 0.000 1.157 211 W CA -0.149 57.270 57.345 0.122 0.000 1.240 211 W CB 1.621 31.163 29.460 0.138 0.000 1.199 211 W HN 0.176 nan 8.180 nan 0.000 0.579 212 T N -2.964 111.787 114.554 0.328 0.000 2.987 212 T HA -0.037 4.312 4.350 -0.001 0.000 0.248 212 T C -0.082 174.751 174.700 0.222 0.000 0.997 212 T CA 0.149 62.389 62.100 0.233 0.000 1.013 212 T CB 0.168 69.130 68.868 0.157 0.000 1.077 212 T HN 0.169 nan 8.240 nan 0.000 0.483 213 D N 1.886 122.419 120.400 0.222 0.000 2.359 213 D HA 0.140 4.780 4.640 -0.001 0.000 0.230 213 D C 1.205 177.577 176.300 0.121 0.000 1.118 213 D CA -1.187 52.900 54.000 0.146 0.000 0.844 213 D CB 0.441 41.278 40.800 0.061 0.000 1.059 213 D HN 0.430 nan 8.370 nan 0.000 0.493 214 W N 4.111 125.428 121.300 0.029 0.000 2.331 214 W HA -0.203 4.456 4.660 -0.001 0.000 0.291 214 W C 0.548 177.051 176.519 -0.027 0.000 1.214 214 W CA 0.513 57.844 57.345 -0.023 0.000 1.228 214 W CB -0.570 28.870 29.460 -0.034 0.000 1.135 214 W HN 0.417 nan 8.180 nan 0.000 0.537 215 Q N 1.125 120.429 119.800 -0.827 0.000 2.297 215 Q HA -0.114 4.226 4.340 -0.001 0.000 0.204 215 Q C 2.064 177.871 176.000 -0.321 0.000 0.962 215 Q CA 1.306 56.604 55.803 -0.842 0.000 0.879 215 Q CB -0.208 28.012 28.738 -0.863 0.000 0.947 215 Q HN 0.478 nan 8.270 nan 0.000 0.462 216 K N 0.440 120.728 120.400 -0.188 0.000 2.098 216 K HA 0.014 4.333 4.320 -0.001 0.000 0.203 216 K C 2.060 178.529 176.600 -0.219 0.000 1.051 216 K CA 0.800 57.051 56.287 -0.060 0.000 0.957 216 K CB 0.023 32.597 32.500 0.124 0.000 0.738 216 K HN 0.097 nan 8.250 nan 0.000 0.447 217 A N 1.610 124.121 122.820 -0.516 0.000 1.908 217 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 217 A C 2.096 179.544 177.584 -0.227 0.000 1.181 217 A CA 1.660 53.227 52.037 -0.782 0.000 0.627 217 A CB -0.617 18.104 19.000 -0.466 0.000 0.818 217 A HN 0.316 nan 8.150 nan 0.000 0.445 218 R N -1.770 118.681 120.500 -0.082 0.000 2.096 218 R HA -0.243 4.096 4.340 -0.001 0.000 0.240 218 R C 2.051 178.346 176.300 -0.008 0.000 1.139 218 R CA 2.130 58.235 56.100 0.010 0.000 0.952 218 R CB -0.482 29.789 30.300 -0.047 0.000 0.854 218 R HN 0.732 nan 8.270 nan 0.000 0.436 219 W N 1.179 122.367 121.300 -0.187 0.000 2.355 219 W HA -0.164 4.496 4.660 -0.001 0.000 0.309 219 W C 2.023 178.437 176.519 -0.175 0.000 1.206 219 W CA 2.249 59.504 57.345 -0.151 0.000 1.284 219 W CB -0.568 28.812 29.460 -0.133 0.000 1.145 219 W HN -0.001 nan 8.180 nan 0.000 0.502 220 T N 0.785 115.303 114.554 -0.060 0.000 2.674 220 T HA -0.233 4.117 4.350 -0.001 0.000 0.265 220 T C 1.454 175.755 174.700 -0.664 0.000 1.039 220 T CA 1.940 63.808 62.100 -0.387 0.000 1.150 220 T CB -0.733 67.833 68.868 -0.503 0.000 0.864 220 T HN 0.025 nan 8.240 nan 0.000 0.427 221 F N 1.021 120.837 119.950 -0.223 0.000 2.558 221 F HA 0.215 4.741 4.527 -0.001 0.000 0.298 221 F C 2.377 178.078 175.800 -0.165 0.000 1.119 221 F CA 0.084 57.981 58.000 -0.171 0.000 1.451 221 F CB -0.380 38.530 39.000 -0.150 0.000 1.091 221 F HN -0.006 nan 8.300 nan 0.000 0.563 222 R N 0.387 120.809 120.500 -0.130 0.000 2.075 222 R HA -0.142 4.197 4.340 -0.001 0.000 0.232 222 R C 2.100 178.253 176.300 -0.245 0.000 1.126 222 R CA 1.282 57.283 56.100 -0.164 0.000 0.963 222 R CB -0.100 30.081 30.300 -0.199 0.000 0.858 222 R HN 0.142 nan 8.270 nan 0.000 0.435 223 Q N 0.450 119.994 119.800 -0.426 0.000 2.167 223 Q HA -0.112 4.227 4.340 -0.001 0.000 0.202 223 Q C 1.823 177.693 176.000 -0.216 0.000 0.970 223 Q CA 1.100 56.664 55.803 -0.398 0.000 0.855 223 Q CB -0.023 28.352 28.738 -0.606 0.000 0.911 223 Q HN 0.429 nan 8.270 nan 0.000 0.438 224 L N 0.778 121.896 121.223 -0.175 0.000 2.629 224 L HA 0.058 4.397 4.340 -0.001 0.000 0.230 224 L C 1.712 178.590 176.870 0.013 0.000 1.151 224 L CA -0.039 54.764 54.840 -0.063 0.000 0.924 224 L CB -0.050 41.984 42.059 -0.041 0.000 1.137 224 L HN 0.140 nan 8.230 nan 0.000 0.457 225 E N 0.883 121.080 120.200 -0.006 0.000 2.160 225 E HA -0.247 4.103 4.350 -0.001 0.000 0.195 225 E C 1.350 177.979 176.600 0.049 0.000 0.991 225 E CA 1.561 57.975 56.400 0.023 0.000 0.810 225 E CB 0.064 29.763 29.700 -0.003 0.000 0.742 225 E HN 0.632 nan 8.360 nan 0.000 0.466 226 D N 0.515 120.944 120.400 0.047 0.000 2.347 226 D HA -0.121 4.518 4.640 -0.001 0.000 0.215 226 D C 1.829 178.271 176.300 0.236 0.000 0.976 226 D CA 0.361 54.420 54.000 0.097 0.000 0.884 226 D CB -0.531 40.301 40.800 0.054 0.000 0.915 226 D HN 0.444 nan 8.370 nan 0.000 0.526 227 I N -3.154 117.518 120.570 0.170 0.000 3.428 227 I HA 0.125 4.295 4.170 -0.001 0.000 0.286 227 I C -0.121 176.053 176.117 0.095 0.000 1.287 227 I CA 0.239 61.627 61.300 0.146 0.000 1.396 227 I CB -0.290 37.692 38.000 -0.030 0.000 1.062 227 I HN -0.280 nan 8.210 nan 0.000 0.471 228 D N 2.063 122.545 120.400 0.136 0.000 2.746 228 D HA -0.162 4.477 4.640 -0.001 0.000 0.241 228 D C -0.185 176.145 176.300 0.050 0.000 1.140 228 D CA 0.496 54.570 54.000 0.123 0.000 0.707 228 D CB -1.182 39.769 40.800 0.250 0.000 1.034 228 D HN 0.456 nan 8.370 nan 0.000 0.423 229 L N 0.859 122.098 121.223 0.027 0.000 2.456 229 L HA 0.031 4.371 4.340 -0.001 0.000 0.272 229 L C 1.836 178.715 176.870 0.016 0.000 1.189 229 L CA -0.315 54.521 54.840 -0.007 0.000 0.846 229 L CB 0.303 42.367 42.059 0.009 0.000 1.111 229 L HN 0.226 nan 8.230 nan 0.000 0.475 230 Y N 4.318 124.530 120.300 -0.147 0.000 2.220 230 Y HA -0.086 4.463 4.550 -0.001 0.000 0.291 230 Y C 0.422 176.313 175.900 -0.015 0.000 1.129 230 Y CA 0.782 58.818 58.100 -0.106 0.000 1.161 230 Y CB 0.391 38.734 38.460 -0.196 0.000 0.997 230 Y HN 0.487 nan 8.280 nan 0.000 0.522 231 F N -0.916 119.078 119.950 0.074 0.000 2.668 231 F HA 0.595 5.121 4.527 -0.000 0.000 0.309 231 F C -1.951 173.781 175.800 -0.113 0.000 1.117 231 F CA -2.755 55.217 58.000 -0.047 0.000 0.951 231 F CB 0.376 39.382 39.000 0.010 0.000 1.323 231 F HN -0.271 nan 8.300 nan 0.000 0.451 232 I N 2.381 123.096 120.570 0.241 0.000 2.382 232 I HA 0.386 4.556 4.170 -0.001 0.000 0.286 232 I C -0.645 175.474 176.117 0.003 0.000 1.002 232 I CA -0.488 60.806 61.300 -0.010 0.000 1.135 232 I CB 1.754 39.454 38.000 -0.500 0.000 1.288 232 I HN 0.794 nan 8.210 nan 0.000 0.448 233 E N 6.003 126.251 120.200 0.080 0.000 2.207 233 E HA 0.624 4.974 4.350 -0.001 0.000 0.270 233 E C 0.105 176.670 176.600 -0.057 0.000 0.927 233 E CA -0.595 55.785 56.400 -0.032 0.000 0.799 233 E CB 1.744 31.467 29.700 0.038 0.000 1.172 233 E HN 0.781 nan 8.360 nan 0.000 0.404 234 A N 2.793 125.537 122.820 -0.127 0.000 2.687 234 A HA -0.238 4.082 4.320 -0.001 0.000 0.299 234 A C 1.057 178.516 177.584 -0.209 0.000 1.497 234 A CA 0.828 52.630 52.037 -0.391 0.000 0.751 234 A CB -2.400 16.079 19.000 -0.869 0.000 1.048 234 A HN 0.772 nan 8.150 nan 0.000 0.464 235 C N -0.922 118.419 119.300 0.068 0.000 2.519 235 C HA 0.557 5.017 4.460 -0.001 0.000 0.281 235 C C 1.194 176.371 174.990 0.312 0.000 1.331 235 C CA 1.344 60.497 59.018 0.226 0.000 1.725 235 C CB -0.811 26.972 27.740 0.072 0.000 2.079 235 C HN 0.655 nan 8.230 nan 0.000 0.496 236 L N 0.698 122.023 121.223 0.171 0.000 2.271 236 L HA 0.444 4.783 4.340 -0.001 0.000 0.265 236 L C -0.543 176.605 176.870 0.465 0.000 1.013 236 L CA -0.850 54.109 54.840 0.198 0.000 0.820 236 L CB 0.582 42.551 42.059 -0.151 0.000 1.352 236 L HN 0.062 nan 8.230 nan 0.000 0.443 237 Q N 0.627 120.667 119.800 0.401 0.000 2.315 237 Q HA -0.056 4.284 4.340 -0.001 0.000 0.289 237 Q C 0.866 177.168 176.000 0.504 0.000 1.044 237 Q CA 0.400 56.449 55.803 0.409 0.000 0.920 237 Q CB 0.327 29.207 28.738 0.237 0.000 1.214 237 Q HN 0.524 nan 8.270 nan 0.000 0.392 238 H N 2.700 121.981 119.070 0.352 0.000 2.390 238 H HA -0.176 4.380 4.556 -0.001 0.000 0.298 238 H C 0.235 175.721 175.328 0.264 0.000 1.106 238 H CA 1.784 58.079 56.048 0.412 0.000 1.297 238 H CB 0.661 30.542 29.762 0.199 0.000 1.375 238 H HN 0.561 nan 8.280 nan 0.000 0.509 239 D N 0.319 120.853 120.400 0.223 0.000 2.317 239 D HA -0.097 4.542 4.640 -0.001 0.000 0.211 239 D C 0.465 176.731 176.300 -0.058 0.000 0.966 239 D CA 0.522 54.556 54.000 0.056 0.000 0.876 239 D CB -0.367 40.472 40.800 0.066 0.000 0.927 239 D HN 0.349 nan 8.370 nan 0.000 0.519 240 D N 0.851 121.272 120.400 0.036 0.000 2.619 240 D HA 0.001 4.641 4.640 -0.001 0.000 0.224 240 D C 1.182 177.478 176.300 -0.006 0.000 1.133 240 D CA -0.251 53.772 54.000 0.039 0.000 1.017 240 D CB 0.043 40.918 40.800 0.125 0.000 1.077 240 D HN -0.197 nan 8.370 nan 0.000 0.503 241 L N 2.556 123.639 121.223 -0.233 0.000 2.093 241 L HA -0.039 4.301 4.340 -0.001 0.000 0.208 241 L C 2.054 178.811 176.870 -0.189 0.000 1.085 241 L CA 1.194 55.803 54.840 -0.384 0.000 0.755 241 L CB -0.452 41.312 42.059 -0.491 0.000 0.904 241 L HN 0.529 nan 8.230 nan 0.000 0.435 242 I N -1.200 119.285 120.570 -0.142 0.000 2.252 242 I HA -0.185 3.984 4.170 -0.001 0.000 0.245 242 I C 2.440 178.433 176.117 -0.206 0.000 1.102 242 I CA 1.207 62.415 61.300 -0.153 0.000 1.385 242 I CB -0.773 37.155 38.000 -0.120 0.000 1.064 242 I HN 0.319 nan 8.210 nan 0.000 0.414 243 G N -0.211 108.510 108.800 -0.131 0.000 2.418 243 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.217 243 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.217 243 G C 1.346 176.130 174.900 -0.193 0.000 1.158 243 G CA 0.830 45.822 45.100 -0.181 0.000 0.771 243 G HN 0.381 nan 8.290 nan 0.000 0.545 244 H N 0.254 119.252 119.070 -0.119 0.000 2.353 244 H HA -0.094 4.462 4.556 -0.001 0.000 0.300 244 H C 2.704 177.947 175.328 -0.141 0.000 1.090 244 H CA 1.945 57.952 56.048 -0.069 0.000 1.327 244 H CB -0.015 29.738 29.762 -0.015 0.000 1.383 244 H HN 0.552 nan 8.280 nan 0.000 0.508 245 Q N 1.425 121.178 119.800 -0.079 0.000 2.119 245 Q HA -0.118 4.221 4.340 -0.001 0.000 0.201 245 Q C 1.704 177.554 176.000 -0.249 0.000 0.972 245 Q CA 1.705 57.428 55.803 -0.134 0.000 0.847 245 Q CB -0.043 28.610 28.738 -0.143 0.000 0.903 245 Q HN 0.283 nan 8.270 nan 0.000 0.433 246 K N -0.171 119.944 120.400 -0.475 0.000 2.057 246 K HA -0.064 4.255 4.320 -0.001 0.000 0.206 246 K C 1.993 178.218 176.600 -0.624 0.000 1.050 246 K CA 1.248 57.040 56.287 -0.825 0.000 0.935 246 K CB -0.254 31.198 32.500 -1.747 0.000 0.715 246 K HN 0.220 nan 8.250 nan 0.000 0.439 247 L N 0.929 121.944 121.223 -0.346 0.000 2.056 247 L HA -0.063 4.276 4.340 -0.001 0.000 0.207 247 L C 2.157 179.029 176.870 0.003 0.000 1.078 247 L CA 1.609 56.477 54.840 0.048 0.000 0.749 247 L CB -0.573 41.556 42.059 0.118 0.000 0.901 247 L HN 0.119 nan 8.230 nan 0.000 0.433 248 A N -0.341 122.456 122.820 -0.038 0.000 1.908 248 A HA -0.148 4.172 4.320 -0.001 0.000 0.218 248 A C 2.410 179.977 177.584 -0.029 0.000 1.181 248 A CA 1.849 53.871 52.037 -0.024 0.000 0.627 248 A CB -1.143 17.851 19.000 -0.010 0.000 0.818 248 A HN 0.567 nan 8.150 nan 0.000 0.445 249 A N -0.779 122.009 122.820 -0.054 0.000 2.014 249 A HA 0.331 4.651 4.320 -0.001 0.000 0.218 249 A C 2.320 179.905 177.584 0.003 0.000 1.163 249 A CA 1.640 53.655 52.037 -0.038 0.000 0.652 249 A CB -0.593 18.366 19.000 -0.067 0.000 0.808 249 A HN 0.942 nan 8.150 nan 0.000 0.449 250 A N 0.142 122.987 122.820 0.041 0.000 1.984 250 A HA 0.330 4.650 4.320 -0.001 0.000 0.214 250 A C 1.301 178.930 177.584 0.075 0.000 1.173 250 A CA 0.649 52.751 52.037 0.108 0.000 0.673 250 A CB -0.557 18.604 19.000 0.269 0.000 0.830 250 A HN 0.729 nan 8.150 nan 0.000 0.453 251 I N -2.743 117.859 120.570 0.054 0.000 3.276 251 I HA 0.315 4.485 4.170 -0.001 0.000 0.306 251 I C 0.625 176.748 176.117 0.009 0.000 1.060 251 I CA -0.324 60.996 61.300 0.033 0.000 1.133 251 I CB 0.477 38.483 38.000 0.010 0.000 1.473 251 I HN 0.211 nan 8.210 nan 0.000 0.649 252 N N -0.207 118.494 118.700 0.002 0.000 2.200 252 N HA 0.135 4.875 4.740 -0.001 0.000 0.224 252 N C -0.211 175.285 175.510 -0.024 0.000 1.179 252 N CA -0.247 52.798 53.050 -0.008 0.000 0.877 252 N CB 0.147 38.633 38.487 -0.001 0.000 1.072 252 N HN 0.850 nan 8.380 nan 0.000 0.519 253 T N -1.533 112.999 114.554 -0.037 0.000 2.633 253 T HA 0.488 4.837 4.350 -0.001 0.000 0.262 253 T C -0.163 174.494 174.700 -0.071 0.000 0.920 253 T CA -0.898 61.163 62.100 -0.064 0.000 1.062 253 T CB 1.167 69.996 68.868 -0.065 0.000 1.390 253 T HN -0.089 nan 8.240 nan 0.000 0.549 254 R N 0.300 120.750 120.500 -0.084 0.000 2.347 254 R HA 0.493 4.833 4.340 -0.001 0.000 0.304 254 R C -1.035 175.237 176.300 -0.047 0.000 1.072 254 R CA -0.581 55.481 56.100 -0.062 0.000 0.980 254 R CB 0.176 30.444 30.300 -0.053 0.000 0.986 254 R HN 0.295 nan 8.270 nan 0.000 0.448 255 L N 3.903 125.086 121.223 -0.065 0.000 2.295 255 L HA 0.332 4.672 4.340 -0.001 0.000 0.285 255 L C -0.728 176.076 176.870 -0.110 0.000 1.035 255 L CA -0.212 54.585 54.840 -0.071 0.000 0.806 255 L CB 1.189 43.237 42.059 -0.017 0.000 1.214 255 L HN 0.719 nan 8.230 nan 0.000 0.426 256 C N 2.890 122.077 119.300 -0.188 0.000 2.351 256 C HA 1.002 5.462 4.460 -0.001 0.000 0.359 256 C C 0.721 175.569 174.990 -0.236 0.000 1.193 256 C CA -0.225 58.606 59.018 -0.311 0.000 2.270 256 C CB 0.622 28.027 27.740 -0.559 0.000 2.369 256 C HN 1.004 nan 8.230 nan 0.000 0.553 257 G N -1.028 107.511 108.800 -0.435 0.000 2.606 257 G HA2 0.662 4.622 3.960 -0.001 0.000 0.300 257 G HA3 0.662 4.622 3.960 -0.001 0.000 0.300 257 G C -0.143 174.045 174.900 -1.188 0.000 1.360 257 G CA 0.120 44.686 45.100 -0.890 0.000 0.783 257 G HN 1.994 nan 8.290 nan 0.000 0.484 258 A N -1.107 120.569 122.820 -1.906 0.000 2.952 258 A HA -0.190 4.130 4.320 -0.001 0.000 0.252 258 A C 1.451 178.849 177.584 -0.309 0.000 1.323 258 A CA 2.024 53.329 52.037 -1.220 0.000 0.957 258 A CB -2.139 16.139 19.000 -1.205 0.000 1.130 258 A HN 1.284 nan 8.150 nan 0.000 0.799 259 E N -0.687 119.421 120.200 -0.153 0.000 2.114 259 E HA -0.200 4.149 4.350 -0.001 0.000 0.199 259 E C 1.694 178.232 176.600 -0.103 0.000 1.008 259 E CA 1.889 58.244 56.400 -0.074 0.000 0.810 259 E CB -0.143 29.558 29.700 0.002 0.000 0.739 259 E HN 0.859 nan 8.360 nan 0.000 0.456 260 M N 0.504 120.053 119.600 -0.085 0.000 2.371 260 M HA 0.067 4.547 4.480 -0.001 0.000 0.246 260 M C 0.730 176.927 176.300 -0.172 0.000 1.103 260 M CA -0.158 54.936 55.300 -0.344 0.000 1.010 260 M CB 0.707 32.883 32.600 -0.706 0.000 1.457 260 M HN -0.000 nan 8.290 nan 0.000 0.486 261 S N 0.884 116.610 115.700 0.044 0.000 2.608 261 S HA 0.371 4.841 4.470 -0.001 0.000 0.261 261 S C 0.294 174.963 174.600 0.116 0.000 1.314 261 S CA -0.384 57.924 58.200 0.179 0.000 0.992 261 S CB 0.769 64.122 63.200 0.255 0.000 0.935 261 S HN 0.357 nan 8.310 nan 0.000 0.564 262 T N -2.083 112.568 114.554 0.160 0.000 2.900 262 T HA 0.707 5.056 4.350 -0.001 0.000 0.295 262 T C -0.206 174.597 174.700 0.171 0.000 1.044 262 T CA 0.052 62.251 62.100 0.164 0.000 0.995 262 T CB 0.794 69.785 68.868 0.204 0.000 1.072 262 T HN 2.393 nan 8.240 nan 0.000 0.473 263 T N 0.062 114.696 114.554 0.134 0.000 0.541 263 T HA -0.179 4.170 4.350 -0.001 0.000 0.774 263 T C 0.858 175.506 174.700 -0.086 0.000 0.992 263 T CA 0.450 62.584 62.100 0.057 0.000 4.077 263 T CB -0.946 68.060 68.868 0.230 0.000 2.303 263 T HN 1.397 nan 8.240 nan 0.000 0.398 264 R N 0.850 121.152 120.500 -0.329 0.000 2.189 264 R HA 0.054 4.393 4.340 -0.001 0.000 0.223 264 R C 1.722 177.870 176.300 -0.254 0.000 1.092 264 R CA 1.854 57.754 56.100 -0.333 0.000 0.989 264 R CB -0.556 29.475 30.300 -0.449 0.000 0.876 264 R HN 0.629 nan 8.270 nan 0.000 0.457 265 F N 2.022 122.007 119.950 0.058 0.000 2.206 265 F HA 0.028 4.555 4.527 -0.001 0.000 0.298 265 F C 2.211 178.062 175.800 0.086 0.000 1.090 265 F CA 1.049 59.088 58.000 0.065 0.000 1.323 265 F CB -0.354 38.688 39.000 0.069 0.000 1.028 265 F HN 0.034 nan 8.300 nan 0.000 0.492 266 E N 0.325 120.685 120.200 0.267 0.000 2.076 266 E HA -0.076 4.273 4.350 -0.001 0.000 0.190 266 E C 2.452 179.235 176.600 0.304 0.000 0.979 266 E CA 0.852 57.418 56.400 0.277 0.000 0.807 266 E CB -0.358 29.529 29.700 0.311 0.000 0.761 266 E HN 0.322 nan 8.360 nan 0.000 0.454 267 A N 1.393 124.307 122.820 0.156 0.000 1.940 267 A HA -0.288 4.032 4.320 -0.001 0.000 0.219 267 A C 2.122 179.753 177.584 0.078 0.000 1.176 267 A CA 1.754 53.831 52.037 0.068 0.000 0.631 267 A CB -0.503 18.469 19.000 -0.048 0.000 0.814 267 A HN 0.216 nan 8.150 nan 0.000 0.446 268 Q N -0.590 119.249 119.800 0.065 0.000 2.123 268 Q HA -0.180 4.159 4.340 -0.001 0.000 0.199 268 Q C 2.030 178.059 176.000 0.048 0.000 0.966 268 Q CA 1.585 57.413 55.803 0.041 0.000 0.845 268 Q CB -0.144 28.640 28.738 0.077 0.000 0.907 268 Q HN 0.801 nan 8.270 nan 0.000 0.439 269 E N -0.739 119.519 120.200 0.096 0.000 2.106 269 E HA -0.187 4.162 4.350 -0.001 0.000 0.192 269 E C 1.337 177.924 176.600 -0.022 0.000 0.984 269 E CA 0.978 57.396 56.400 0.030 0.000 0.806 269 E CB -0.138 29.569 29.700 0.012 0.000 0.750 269 E HN 0.466 nan 8.360 nan 0.000 0.458 270 W N 0.373 121.603 121.300 -0.116 0.000 2.354 270 W HA -0.185 4.474 4.660 -0.001 0.000 0.315 270 W C 2.165 178.572 176.519 -0.186 0.000 1.206 270 W CA 0.335 57.579 57.345 -0.168 0.000 1.290 270 W CB -0.493 28.851 29.460 -0.194 0.000 1.152 270 W HN 0.192 nan 8.180 nan 0.000 0.489 271 L N 0.306 121.542 121.223 0.022 0.000 2.017 271 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 271 L C 2.164 178.891 176.870 -0.240 0.000 1.073 271 L CA 1.944 56.648 54.840 -0.226 0.000 0.745 271 L CB -1.625 40.107 42.059 -0.545 0.000 0.894 271 L HN 0.005 nan 8.230 nan 0.000 0.432 272 E N -0.555 119.552 120.200 -0.156 0.000 2.031 272 E HA -0.205 4.145 4.350 -0.001 0.000 0.193 272 E C 2.248 178.839 176.600 -0.015 0.000 0.994 272 E CA 1.456 57.855 56.400 -0.003 0.000 0.800 272 E CB 0.055 29.778 29.700 0.038 0.000 0.752 272 E HN 0.294 nan 8.360 nan 0.000 0.447 273 K N -1.297 119.067 120.400 -0.060 0.000 2.186 273 K HA -0.002 4.317 4.320 -0.001 0.000 0.202 273 K C 1.982 178.525 176.600 -0.095 0.000 1.052 273 K CA 1.485 57.718 56.287 -0.090 0.000 0.965 273 K CB 0.287 32.697 32.500 -0.150 0.000 0.746 273 K HN 0.249 nan 8.250 nan 0.000 0.457 274 T N -4.354 110.152 114.554 -0.080 0.000 2.978 274 T HA 0.162 4.512 4.350 -0.001 0.000 0.248 274 T C 1.379 176.070 174.700 -0.016 0.000 1.018 274 T CA 0.520 62.588 62.100 -0.053 0.000 1.026 274 T CB 0.643 69.499 68.868 -0.021 0.000 1.032 274 T HN 0.214 nan 8.240 nan 0.000 0.485 275 G N 2.932 111.725 108.800 -0.012 0.000 2.179 275 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.257 275 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.257 275 G C 0.202 175.101 174.900 -0.001 0.000 1.010 275 G CA 0.176 45.272 45.100 -0.006 0.000 0.736 275 G HN 1.177 nan 8.290 nan 0.000 0.513 276 I N -1.991 118.593 120.570 0.022 0.000 2.993 276 I HA 0.368 4.537 4.170 -0.001 0.000 0.301 276 I C 1.166 177.261 176.117 -0.038 0.000 1.229 276 I CA 0.761 62.064 61.300 0.005 0.000 1.435 276 I CB 0.472 38.482 38.000 0.017 0.000 1.328 276 I HN -0.060 nan 8.210 nan 0.000 0.584 277 S N 3.126 118.791 115.700 -0.058 0.000 2.539 277 S HA 0.306 4.776 4.470 -0.001 0.000 0.221 277 S C 0.121 174.683 174.600 -0.064 0.000 0.987 277 S CA -0.264 57.905 58.200 -0.053 0.000 0.929 277 S CB 0.352 63.522 63.200 -0.051 0.000 0.832 277 S HN 0.498 nan 8.310 nan 0.000 0.492 278 V N 2.021 121.863 119.914 -0.120 0.000 2.612 278 V HA 0.435 4.555 4.120 -0.001 0.000 0.301 278 V C -0.583 175.385 176.094 -0.209 0.000 1.059 278 V CA -0.732 61.479 62.300 -0.149 0.000 0.886 278 V CB 1.911 33.577 31.823 -0.262 0.000 1.007 278 V HN -0.018 nan 8.190 nan 0.000 0.426 279 V N 4.713 124.525 119.914 -0.172 0.000 2.539 279 V HA 0.393 4.513 4.120 -0.001 0.000 0.292 279 V C 0.415 176.379 176.094 -0.216 0.000 1.045 279 V CA -0.186 61.976 62.300 -0.230 0.000 0.945 279 V CB 1.723 33.438 31.823 -0.181 0.000 0.993 279 V HN 0.994 nan 8.190 nan 0.000 0.464 280 Q N 1.058 120.698 119.800 -0.267 0.000 2.135 280 Q HA 0.214 4.553 4.340 -0.001 0.000 0.222 280 Q C 0.286 176.180 176.000 -0.176 0.000 0.808 280 Q CA -0.230 55.459 55.803 -0.190 0.000 1.049 280 Q CB 1.061 29.701 28.738 -0.162 0.000 1.168 280 Q HN 0.805 nan 8.270 nan 0.000 0.483 281 S N 2.197 117.768 115.700 -0.215 0.000 2.643 281 S HA -0.096 4.374 4.470 -0.001 0.000 0.310 281 S C -0.088 174.369 174.600 -0.239 0.000 1.253 281 S CA 0.524 58.609 58.200 -0.192 0.000 1.047 281 S CB 0.325 63.413 63.200 -0.187 0.000 0.767 281 S HN 0.224 nan 8.310 nan 0.000 0.498 282 D N 0.667 120.965 120.400 -0.170 0.000 2.193 282 D HA 0.217 4.857 4.640 -0.001 0.000 0.244 282 D C 0.611 176.817 176.300 -0.156 0.000 1.064 282 D CA -0.697 53.219 54.000 -0.140 0.000 0.845 282 D CB 0.524 41.318 40.800 -0.009 0.000 1.148 282 D HN 0.496 nan 8.370 nan 0.000 0.464 283 Y N 2.700 122.935 120.300 -0.107 0.000 2.139 283 Y HA -0.301 4.249 4.550 -0.001 0.000 0.282 283 Y C 1.758 177.613 175.900 -0.075 0.000 1.179 283 Y CA 1.947 59.964 58.100 -0.139 0.000 1.161 283 Y CB -0.430 37.941 38.460 -0.149 0.000 0.970 283 Y HN 0.496 nan 8.280 nan 0.000 0.511 284 N N -0.956 117.803 118.700 0.098 0.000 2.251 284 N HA 0.173 4.912 4.740 -0.001 0.000 0.217 284 N C 0.745 176.231 175.510 -0.040 0.000 1.124 284 N CA -0.050 53.020 53.050 0.035 0.000 0.843 284 N CB 0.227 38.715 38.487 0.002 0.000 1.024 284 N HN 0.241 nan 8.380 nan 0.000 0.501 285 R N -0.681 119.805 120.500 -0.025 0.000 2.493 285 R HA 0.159 4.498 4.340 -0.001 0.000 0.177 285 R C 1.547 177.982 176.300 0.226 0.000 0.861 285 R CA 0.770 56.871 56.100 0.002 0.000 1.083 285 R CB -0.508 29.674 30.300 -0.197 0.000 1.328 285 R HN 0.374 nan 8.270 nan 0.000 0.615 286 C N -0.454 118.909 119.300 0.105 0.000 2.456 286 C HA 0.350 4.809 4.460 -0.001 0.000 0.279 286 C C 1.580 176.673 174.990 0.172 0.000 1.427 286 C CA 0.659 59.741 59.018 0.107 0.000 1.778 286 C CB -0.373 27.362 27.740 -0.009 0.000 1.842 286 C HN 0.711 nan 8.230 nan 0.000 0.531 287 G N -1.057 107.873 108.800 0.217 0.000 2.977 287 G HA2 0.459 4.418 3.960 -0.001 0.000 0.211 287 G HA3 0.459 4.418 3.960 -0.001 0.000 0.211 287 G C 0.734 175.850 174.900 0.360 0.000 0.994 287 G CA 0.601 45.925 45.100 0.373 0.000 0.795 287 G HN 2.157 nan 8.290 nan 0.000 0.518 288 G N -1.286 107.617 108.800 0.172 0.000 2.526 288 G HA2 0.115 4.075 3.960 -0.001 0.000 0.250 288 G HA3 0.115 4.075 3.960 -0.001 0.000 0.250 288 G C 0.817 175.718 174.900 0.002 0.000 1.289 288 G CA 0.168 45.346 45.100 0.131 0.000 0.947 288 G HN 1.120 nan 8.290 nan 0.000 0.517 289 V N 0.684 120.578 119.914 -0.032 0.000 2.427 289 V HA -0.131 3.989 4.120 -0.001 0.000 0.248 289 V C 3.143 179.148 176.094 -0.148 0.000 1.051 289 V CA 3.190 65.353 62.300 -0.229 0.000 1.048 289 V CB -1.015 30.471 31.823 -0.560 0.000 0.666 289 V HN 0.941 nan 8.190 nan 0.000 0.456 290 T N -0.400 114.168 114.554 0.024 0.000 2.746 290 T HA -0.227 4.123 4.350 -0.001 0.000 0.267 290 T C 1.904 176.486 174.700 -0.198 0.000 1.039 290 T CA 1.860 63.968 62.100 0.013 0.000 1.142 290 T CB -0.134 68.796 68.868 0.104 0.000 0.866 290 T HN 0.521 nan 8.240 nan 0.000 0.444 291 E N 0.759 120.790 120.200 -0.282 0.000 2.112 291 E HA 0.084 4.433 4.350 -0.001 0.000 0.190 291 E C 2.043 178.524 176.600 -0.199 0.000 0.979 291 E CA 0.501 56.708 56.400 -0.322 0.000 0.814 291 E CB -0.451 29.105 29.700 -0.240 0.000 0.762 291 E HN 0.403 nan 8.360 nan 0.000 0.460 292 L N 0.173 121.276 121.223 -0.200 0.000 2.042 292 L HA -0.210 4.130 4.340 -0.001 0.000 0.210 292 L C 2.388 179.245 176.870 -0.022 0.000 1.076 292 L CA 1.093 55.783 54.840 -0.250 0.000 0.749 292 L CB -0.424 41.245 42.059 -0.650 0.000 0.893 292 L HN 0.261 nan 8.230 nan 0.000 0.432 293 L N -0.835 120.428 121.223 0.067 0.000 2.131 293 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 293 L C 2.745 179.645 176.870 0.049 0.000 1.092 293 L CA 1.219 56.152 54.840 0.154 0.000 0.759 293 L CB -0.382 41.748 42.059 0.119 0.000 0.903 293 L HN 0.204 nan 8.230 nan 0.000 0.435 294 R N -0.215 120.265 120.500 -0.034 0.000 2.090 294 R HA -0.041 4.299 4.340 -0.001 0.000 0.228 294 R C 2.252 178.521 176.300 -0.051 0.000 1.110 294 R CA 1.057 57.120 56.100 -0.063 0.000 0.973 294 R CB -0.191 30.021 30.300 -0.146 0.000 0.869 294 R HN 0.288 nan 8.270 nan 0.000 0.440 295 I N 0.558 121.089 120.570 -0.065 0.000 2.394 295 I HA -0.268 3.901 4.170 -0.001 0.000 0.251 295 I C 2.560 178.679 176.117 0.003 0.000 1.136 295 I CA 1.020 62.288 61.300 -0.052 0.000 1.425 295 I CB -0.128 37.818 38.000 -0.091 0.000 1.079 295 I HN 0.246 nan 8.210 nan 0.000 0.425 296 M N 0.790 120.419 119.600 0.048 0.000 2.080 296 M HA -0.264 4.216 4.480 -0.001 0.000 0.260 296 M C 1.727 178.043 176.300 0.027 0.000 1.068 296 M CA 2.044 57.379 55.300 0.058 0.000 1.109 296 M CB -0.231 32.429 32.600 0.101 0.000 1.342 296 M HN 0.158 nan 8.290 nan 0.000 0.405 297 D N 0.565 120.989 120.400 0.038 0.000 2.123 297 D HA -0.148 4.491 4.640 -0.001 0.000 0.196 297 D C 1.907 178.257 176.300 0.084 0.000 0.992 297 D CA 1.595 55.627 54.000 0.052 0.000 0.833 297 D CB -0.464 40.361 40.800 0.042 0.000 0.954 297 D HN 0.489 nan 8.370 nan 0.000 0.455 298 I N 0.450 121.071 120.570 0.085 0.000 2.252 298 I HA -0.238 3.932 4.170 -0.001 0.000 0.245 298 I C 2.467 178.725 176.117 0.235 0.000 1.102 298 I CA 0.467 61.868 61.300 0.167 0.000 1.385 298 I CB -0.211 37.858 38.000 0.115 0.000 1.064 298 I HN 0.044 nan 8.210 nan 0.000 0.414 299 C N 0.563 119.931 119.300 0.113 0.000 2.413 299 C HA -0.204 4.256 4.460 -0.001 0.000 0.276 299 C C 2.796 177.839 174.990 0.089 0.000 1.236 299 C CA 1.183 60.250 59.018 0.082 0.000 1.735 299 C CB -1.010 26.740 27.740 0.016 0.000 2.031 299 C HN 0.523 nan 8.230 nan 0.000 0.474 300 E N -0.213 120.025 120.200 0.063 0.000 2.058 300 E HA -0.295 4.055 4.350 -0.001 0.000 0.194 300 E C 1.977 178.619 176.600 0.070 0.000 0.997 300 E CA 1.661 58.088 56.400 0.046 0.000 0.801 300 E CB -0.276 29.451 29.700 0.045 0.000 0.746 300 E HN 0.788 nan 8.360 nan 0.000 0.450 301 H N -0.286 118.799 119.070 0.024 0.000 2.319 301 H HA -0.146 4.410 4.556 -0.000 0.000 0.297 301 H C 1.382 176.644 175.328 -0.111 0.000 1.097 301 H CA 2.418 58.434 56.048 -0.053 0.000 1.285 301 H CB -0.290 29.418 29.762 -0.091 0.000 1.368 301 H HN 0.280 nan 8.280 nan 0.000 0.495 302 H N -0.747 118.228 119.070 -0.158 0.000 2.547 302 H HA 0.077 4.632 4.556 -0.001 0.000 0.266 302 H C 0.679 175.937 175.328 -0.118 0.000 0.988 302 H CA 0.568 56.511 56.048 -0.176 0.000 1.147 302 H CB -0.088 29.638 29.762 -0.060 0.000 1.365 302 H HN 0.407 nan 8.280 nan 0.000 0.589 303 N N -0.179 118.518 118.700 -0.005 0.000 2.727 303 N HA -0.212 4.527 4.740 -0.001 0.000 0.249 303 N C -0.913 174.602 175.510 0.009 0.000 1.048 303 N CA 0.553 53.599 53.050 -0.008 0.000 0.714 303 N CB -0.985 37.483 38.487 -0.031 0.000 0.959 303 N HN 0.490 nan 8.380 nan 0.000 0.544 304 A N 0.063 122.899 122.820 0.026 0.000 2.294 304 A HA 0.648 4.967 4.320 -0.001 0.000 0.330 304 A C 0.145 177.728 177.584 -0.002 0.000 1.133 304 A CA -0.522 51.518 52.037 0.005 0.000 0.836 304 A CB 0.837 19.834 19.000 -0.005 0.000 1.190 304 A HN 0.425 nan 8.150 nan 0.000 0.492 305 Q N -0.431 119.370 119.800 0.001 0.000 2.227 305 Q HA 0.491 4.831 4.340 -0.001 0.000 0.245 305 Q C -1.264 174.739 176.000 0.006 0.000 0.926 305 Q CA -0.651 55.164 55.803 0.019 0.000 0.895 305 Q CB 1.759 30.546 28.738 0.081 0.000 1.230 305 Q HN 0.537 nan 8.270 nan 0.000 0.450 306 L N 2.442 123.681 121.223 0.026 0.000 2.316 306 L HA 0.426 4.766 4.340 -0.001 0.000 0.280 306 L C -1.323 175.595 176.870 0.080 0.000 1.006 306 L CA 0.130 54.987 54.840 0.028 0.000 0.836 306 L CB 0.998 43.095 42.059 0.064 0.000 1.221 306 L HN 0.645 nan 8.230 nan 0.000 0.418 307 M N 7.543 127.172 119.600 0.048 0.000 1.998 307 M HA 0.392 4.871 4.480 -0.001 0.000 0.289 307 M C -2.441 173.860 176.300 0.002 0.000 0.886 307 M CA -1.504 53.864 55.300 0.112 0.000 0.853 307 M CB 1.386 34.154 32.600 0.280 0.000 1.462 307 M HN 0.349 nan 8.290 nan 0.000 0.375 308 P HA -0.002 nan 4.420 nan 0.000 0.267 308 P C -0.542 176.652 177.300 -0.176 0.000 1.205 308 P CA 0.082 62.955 63.100 -0.378 0.000 0.765 308 P CB 0.193 31.218 31.700 -1.126 0.000 0.828 309 H N 3.341 122.319 119.070 -0.153 0.000 3.195 309 H HA -0.033 4.523 4.556 -0.001 0.000 0.302 309 H C 0.051 175.408 175.328 0.049 0.000 0.950 309 H CA 1.097 57.130 56.048 -0.026 0.000 1.398 309 H CB -0.132 29.605 29.762 -0.041 0.000 1.377 309 H HN 0.211 nan 8.280 nan 0.000 0.572 310 N N 5.894 124.354 118.700 -0.401 0.000 2.707 310 N HA 0.083 4.822 4.740 -0.001 0.000 0.249 310 N C -2.067 173.286 175.510 -0.263 0.000 1.299 310 N CA -0.615 52.324 53.050 -0.185 0.000 0.769 310 N CB 0.202 38.673 38.487 -0.028 0.000 1.236 310 N HN 0.653 nan 8.380 nan 0.000 0.524 311 W N 5.260 126.261 121.300 -0.498 0.000 2.387 311 W HA 0.384 5.043 4.660 -0.001 0.000 0.285 311 W C -0.875 175.537 176.519 -0.178 0.000 1.011 311 W CA -0.358 56.784 57.345 -0.339 0.000 1.576 311 W CB 0.724 29.977 29.460 -0.344 0.000 1.540 311 W HN 0.396 nan 8.180 nan 0.000 0.383 312 K N 1.079 121.321 120.400 -0.264 0.000 2.359 312 K HA 0.534 4.853 4.320 -0.001 0.000 0.315 312 K C -0.311 176.168 176.600 -0.201 0.000 1.027 312 K CA 0.649 56.856 56.287 -0.133 0.000 0.806 312 K CB 0.711 33.169 32.500 -0.070 0.000 3.499 312 K HN -0.003 nan 8.250 nan 0.000 1.216 313 T N -1.342 113.111 114.554 -0.169 0.000 2.858 313 T HA 0.439 4.788 4.350 -0.001 0.000 0.285 313 T C 0.653 175.241 174.700 -0.186 0.000 1.052 313 T CA -0.194 61.815 62.100 -0.151 0.000 1.009 313 T CB 1.349 70.169 68.868 -0.079 0.000 1.241 313 T HN 0.445 nan 8.240 nan 0.000 0.542 314 G N 0.112 108.818 108.800 -0.157 0.000 2.509 314 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.218 314 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.218 314 G C 1.348 176.177 174.900 -0.117 0.000 1.124 314 G CA 0.509 45.519 45.100 -0.150 0.000 0.776 314 G HN 0.652 nan 8.290 nan 0.000 0.547 315 I N 0.729 121.241 120.570 -0.098 0.000 2.163 315 I HA -0.135 4.035 4.170 -0.001 0.000 0.240 315 I C 2.923 178.972 176.117 -0.114 0.000 1.081 315 I CA 1.397 62.655 61.300 -0.071 0.000 1.353 315 I CB -0.410 37.565 38.000 -0.042 0.000 1.054 315 I HN 0.038 nan 8.210 nan 0.000 0.407 316 T N 0.792 115.253 114.554 -0.155 0.000 2.833 316 T HA -0.124 4.226 4.350 -0.001 0.000 0.269 316 T C 2.009 176.495 174.700 -0.357 0.000 1.054 316 T CA 1.254 63.206 62.100 -0.246 0.000 1.135 316 T CB -0.292 68.460 68.868 -0.194 0.000 0.869 316 T HN 0.458 nan 8.240 nan 0.000 0.466 317 A N 1.397 124.033 122.820 -0.306 0.000 1.933 317 A HA 0.153 4.472 4.320 -0.001 0.000 0.218 317 A C 2.618 180.110 177.584 -0.152 0.000 1.175 317 A CA 1.732 53.558 52.037 -0.353 0.000 0.628 317 A CB -0.959 17.820 19.000 -0.369 0.000 0.814 317 A HN 0.512 nan 8.150 nan 0.000 0.444 318 A N -0.252 122.519 122.820 -0.083 0.000 1.930 318 A HA 0.244 4.563 4.320 -0.001 0.000 0.217 318 A C 2.472 180.094 177.584 0.064 0.000 1.175 318 A CA 1.777 53.843 52.037 0.048 0.000 0.627 318 A CB -0.906 18.130 19.000 0.061 0.000 0.815 318 A HN 1.003 nan 8.150 nan 0.000 0.443 319 A N -0.030 122.722 122.820 -0.114 0.000 1.933 319 A HA 0.162 4.482 4.320 -0.001 0.000 0.218 319 A C 2.455 179.885 177.584 -0.256 0.000 1.175 319 A CA 1.978 53.907 52.037 -0.180 0.000 0.628 319 A CB -0.903 17.909 19.000 -0.313 0.000 0.814 319 A HN 1.020 nan 8.150 nan 0.000 0.444 320 A N -0.309 122.211 122.820 -0.501 0.000 1.969 320 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 320 A C 2.238 179.865 177.584 0.071 0.000 1.169 320 A CA 1.338 53.187 52.037 -0.315 0.000 0.635 320 A CB -0.402 18.407 19.000 -0.319 0.000 0.810 320 A HN 0.556 nan 8.150 nan 0.000 0.445 321 R N -1.301 119.243 120.500 0.075 0.000 2.066 321 R HA -0.073 4.267 4.340 -0.001 0.000 0.232 321 R C 2.139 178.417 176.300 -0.036 0.000 1.131 321 R CA 1.380 57.505 56.100 0.041 0.000 0.955 321 R CB -0.509 29.801 30.300 0.018 0.000 0.851 321 R HN 0.647 nan 8.270 nan 0.000 0.432 322 H N -0.598 118.523 119.070 0.085 0.000 2.326 322 H HA -0.112 4.443 4.556 -0.001 0.000 0.301 322 H C 1.978 177.381 175.328 0.124 0.000 1.081 322 H CA 1.456 57.585 56.048 0.134 0.000 1.334 322 H CB -0.249 29.593 29.762 0.132 0.000 1.385 322 H HN 0.114 nan 8.280 nan 0.000 0.504 323 F N 1.393 121.405 119.950 0.104 0.000 2.134 323 F HA -0.100 4.426 4.527 -0.001 0.000 0.299 323 F C 2.579 178.420 175.800 0.068 0.000 1.097 323 F CA 1.438 59.488 58.000 0.082 0.000 1.264 323 F CB -0.576 38.529 39.000 0.175 0.000 1.001 323 F HN 0.085 nan 8.300 nan 0.000 0.479 324 G N 0.044 108.922 108.800 0.129 0.000 2.442 324 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.219 324 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.219 324 G C 1.580 176.412 174.900 -0.113 0.000 1.141 324 G CA 1.033 46.144 45.100 0.018 0.000 0.763 324 G HN 0.416 nan 8.290 nan 0.000 0.554 325 I N 0.226 120.713 120.570 -0.138 0.000 2.928 325 I HA 0.064 4.234 4.170 -0.001 0.000 0.266 325 I C 2.292 178.298 176.117 -0.186 0.000 1.234 325 I CA 0.484 61.666 61.300 -0.197 0.000 1.483 325 I CB 0.426 38.228 38.000 -0.330 0.000 1.097 325 I HN 0.030 nan 8.210 nan 0.000 0.455 326 V N -1.046 118.745 119.914 -0.204 0.000 2.992 326 V HA -0.025 4.095 4.120 -0.001 0.000 0.250 326 V C 1.204 177.159 176.094 -0.233 0.000 1.090 326 V CA 0.510 62.697 62.300 -0.188 0.000 1.101 326 V CB 0.078 31.780 31.823 -0.201 0.000 0.743 326 V HN 0.483 nan 8.190 nan 0.000 0.468 327 C N 3.043 122.107 119.300 -0.393 0.000 2.615 327 C HA 0.179 4.638 4.460 -0.001 0.000 0.503 327 C C 2.212 177.066 174.990 -0.225 0.000 1.039 327 C CA -0.566 58.200 59.018 -0.421 0.000 1.226 327 C CB -2.052 25.334 27.740 -0.590 0.000 1.447 327 C HN 0.723 nan 8.230 nan 0.000 0.572 328 H N 2.665 121.649 119.070 -0.144 0.000 2.518 328 H HA -0.125 4.430 4.556 -0.001 0.000 0.289 328 H C 1.687 176.978 175.328 -0.061 0.000 1.051 328 H CA 1.789 57.781 56.048 -0.093 0.000 1.280 328 H CB -0.402 29.315 29.762 -0.075 0.000 1.380 328 H HN 0.819 nan 8.280 nan 0.000 0.566 329 I N -0.454 119.825 120.570 -0.484 0.000 3.111 329 I HA 0.092 4.262 4.170 -0.001 0.000 0.272 329 I C -0.151 175.907 176.117 -0.098 0.000 1.268 329 I CA 0.012 61.152 61.300 -0.267 0.000 1.467 329 I CB 0.049 37.879 38.000 -0.283 0.000 1.087 329 I HN -0.061 nan 8.210 nan 0.000 0.467 330 S N 1.416 117.069 115.700 -0.077 0.000 2.449 330 S HA 0.200 4.670 4.470 -0.001 0.000 0.310 330 S C 0.720 175.304 174.600 -0.027 0.000 1.096 330 S CA -0.576 57.624 58.200 0.000 0.000 1.095 330 S CB 2.137 65.365 63.200 0.047 0.000 1.007 330 S HN 0.324 nan 8.310 nan 0.000 0.474 331 E N 1.948 122.119 120.200 -0.048 0.000 2.077 331 E HA -0.131 4.219 4.350 -0.001 0.000 0.193 331 E C -0.647 175.715 176.600 -0.397 0.000 0.989 331 E CA 1.491 57.730 56.400 -0.269 0.000 0.800 331 E CB 0.165 29.643 29.700 -0.370 0.000 0.746 331 E HN 0.676 nan 8.360 nan 0.000 0.452 332 Y N -1.453 118.896 120.300 0.082 0.000 2.634 332 Y HA 0.424 4.974 4.550 -0.001 0.000 0.340 332 Y C -0.222 175.739 175.900 0.102 0.000 1.058 332 Y CA -1.253 56.889 58.100 0.071 0.000 1.081 332 Y CB 1.781 40.320 38.460 0.133 0.000 1.295 332 Y HN -0.189 nan 8.280 nan 0.000 0.487 333 V N -2.266 117.766 119.914 0.195 0.000 3.078 333 V HA 0.554 4.674 4.120 -0.001 0.000 0.311 333 V C -0.615 175.287 176.094 -0.319 0.000 1.138 333 V CA -1.324 61.025 62.300 0.082 0.000 1.007 333 V CB 1.822 33.734 31.823 0.147 0.000 1.045 333 V HN 0.822 nan 8.190 nan 0.000 0.432 334 E N 0.927 120.851 120.200 -0.459 0.000 2.392 334 E HA 0.274 4.624 4.350 -0.001 0.000 0.264 334 E C -1.926 174.451 176.600 -0.372 0.000 1.024 334 E CA -0.136 55.726 56.400 -0.897 0.000 0.903 334 E CB 0.687 30.171 29.700 -0.360 0.000 0.963 334 E HN 0.756 nan 8.360 nan 0.000 0.432 335 Y N 3.975 123.963 120.300 -0.519 0.000 2.362 335 Y HA 0.244 4.794 4.550 -0.001 0.000 0.326 335 Y C -1.351 174.528 175.900 -0.035 0.000 1.083 335 Y CA -1.032 56.911 58.100 -0.261 0.000 1.073 335 Y CB 1.188 39.421 38.460 -0.378 0.000 1.211 335 Y HN 0.477 nan 8.280 nan 0.000 0.433 336 L N 6.912 127.992 121.223 -0.239 0.000 2.261 336 L HA 0.364 4.703 4.340 -0.001 0.000 0.289 336 L C -1.020 175.856 176.870 0.009 0.000 1.059 336 L CA 0.104 54.845 54.840 -0.166 0.000 0.816 336 L CB -0.133 41.553 42.059 -0.621 0.000 1.191 336 L HN 0.672 nan 8.230 nan 0.000 0.431 337 H N 6.733 126.018 119.070 0.358 0.000 2.492 337 H HA 0.424 4.980 4.556 -0.000 0.000 0.345 337 H C -2.109 173.282 175.328 0.104 0.000 1.136 337 H CA -1.951 54.306 56.048 0.349 0.000 1.202 337 H CB 2.405 32.469 29.762 0.503 0.000 1.524 337 H HN 0.442 nan 8.280 nan 0.000 0.506 338 P HA -0.099 nan 4.420 nan 0.000 0.225 338 P C 0.634 177.888 177.300 -0.077 0.000 1.148 338 P CA 0.834 63.840 63.100 -0.158 0.000 0.779 338 P CB 0.463 32.006 31.700 -0.261 0.000 0.780 339 D N -1.162 119.200 120.400 -0.063 0.000 2.263 339 D HA -0.097 4.543 4.640 -0.001 0.000 0.208 339 D C 0.891 177.012 176.300 -0.300 0.000 0.971 339 D CA 1.050 54.855 54.000 -0.325 0.000 0.867 339 D CB -0.427 39.920 40.800 -0.756 0.000 0.929 339 D HN 0.249 nan 8.370 nan 0.000 0.492 340 F N -2.014 118.069 119.950 0.223 0.000 2.706 340 F HA 0.279 4.806 4.527 -0.001 0.000 0.313 340 F C 0.180 176.221 175.800 0.401 0.000 1.096 340 F CA -0.729 57.423 58.000 0.253 0.000 1.219 340 F CB 0.277 39.438 39.000 0.268 0.000 1.051 340 F HN -0.090 nan 8.300 nan 0.000 0.568 341 W N 0.636 122.036 121.300 0.165 0.000 3.405 341 W HA 0.225 4.885 4.660 -0.001 0.000 0.329 341 W C -0.781 175.749 176.519 0.018 0.000 1.142 341 W CA -0.544 56.867 57.345 0.110 0.000 1.235 341 W CB 1.413 30.883 29.460 0.017 0.000 1.341 341 W HN -0.240 nan 8.180 nan 0.000 0.481 342 N N 2.257 120.596 118.700 -0.601 0.000 2.313 342 N HA 0.145 4.885 4.740 -0.001 0.000 0.207 342 N C 0.812 175.946 175.510 -0.627 0.000 1.141 342 N CA 0.041 52.784 53.050 -0.512 0.000 0.830 342 N CB 0.392 38.657 38.487 -0.371 0.000 1.008 342 N HN 0.414 nan 8.380 nan 0.000 0.481 343 G N -0.713 107.531 108.800 -0.927 0.000 2.353 343 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.239 343 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.239 343 G C 0.978 175.768 174.900 -0.183 0.000 1.295 343 G CA -0.190 44.671 45.100 -0.398 0.000 0.884 343 G HN 0.131 nan 8.290 nan 0.000 0.537 344 T N 2.703 117.190 114.554 -0.111 0.000 2.684 344 T HA -0.172 4.178 4.350 -0.001 0.000 0.267 344 T C 2.523 177.131 174.700 -0.154 0.000 1.036 344 T CA 1.320 63.355 62.100 -0.108 0.000 1.148 344 T CB -0.223 68.641 68.868 -0.007 0.000 0.863 344 T HN 0.351 nan 8.240 nan 0.000 0.436 345 L N 0.593 121.782 121.223 -0.057 0.000 2.046 345 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 345 L C 2.942 179.730 176.870 -0.135 0.000 1.077 345 L CA 1.211 56.006 54.840 -0.075 0.000 0.747 345 L CB -1.229 40.844 42.059 0.024 0.000 0.896 345 L HN 0.290 nan 8.230 nan 0.000 0.432 346 T N -0.926 113.571 114.554 -0.095 0.000 2.720 346 T HA -0.200 4.149 4.350 -0.001 0.000 0.268 346 T C 1.921 176.520 174.700 -0.169 0.000 1.037 346 T CA 1.209 63.239 62.100 -0.117 0.000 1.144 346 T CB -0.087 68.778 68.868 -0.005 0.000 0.864 346 T HN 0.305 nan 8.240 nan 0.000 0.444 347 Q N 0.134 119.818 119.800 -0.194 0.000 2.269 347 Q HA 0.133 4.472 4.340 -0.001 0.000 0.201 347 Q C 1.854 177.689 176.000 -0.275 0.000 0.946 347 Q CA 1.057 56.732 55.803 -0.214 0.000 0.877 347 Q CB 0.116 28.732 28.738 -0.203 0.000 0.963 347 Q HN 0.570 nan 8.270 nan 0.000 0.472 348 Q N -1.105 118.456 119.800 -0.398 0.000 2.254 348 Q HA 0.107 4.446 4.340 -0.001 0.000 0.259 348 Q C 1.542 177.142 176.000 -0.666 0.000 0.815 348 Q CA -0.168 55.260 55.803 -0.625 0.000 0.961 348 Q CB 0.584 28.714 28.738 -1.014 0.000 1.140 348 Q HN 0.092 nan 8.270 nan 0.000 0.502 349 L N 0.833 121.782 121.223 -0.458 0.000 2.093 349 L HA 0.038 4.378 4.340 -0.001 0.000 0.208 349 L C 0.780 177.585 176.870 -0.108 0.000 1.085 349 L CA 1.451 56.179 54.840 -0.186 0.000 0.755 349 L CB 0.002 42.032 42.059 -0.049 0.000 0.904 349 L HN 0.146 nan 8.230 nan 0.000 0.435 350 T N -2.456 112.017 114.554 -0.135 0.000 2.924 350 T HA 0.617 4.967 4.350 -0.001 0.000 0.291 350 T C -0.389 174.251 174.700 -0.099 0.000 1.045 350 T CA -0.806 61.237 62.100 -0.095 0.000 1.015 350 T CB 1.687 70.506 68.868 -0.082 0.000 1.103 350 T HN 0.050 nan 8.240 nan 0.000 0.496 351 L N 1.029 122.211 121.223 -0.068 0.000 2.313 351 L HA 0.535 4.875 4.340 -0.001 0.000 0.268 351 L C 0.545 177.389 176.870 -0.043 0.000 1.010 351 L CA -1.245 53.559 54.840 -0.059 0.000 0.814 351 L CB 0.887 42.921 42.059 -0.041 0.000 1.304 351 L HN 0.940 nan 8.230 nan 0.000 0.441 352 N N 0.103 118.779 118.700 -0.040 0.000 2.727 352 N HA -0.164 4.576 4.740 -0.001 0.000 0.249 352 N C -0.755 174.745 175.510 -0.017 0.000 1.048 352 N CA -0.026 53.010 53.050 -0.023 0.000 0.714 352 N CB -0.806 37.676 38.487 -0.009 0.000 0.959 352 N HN 0.552 nan 8.380 nan 0.000 0.544 353 E N 0.836 121.013 120.200 -0.039 0.000 2.452 353 E HA 0.053 4.403 4.350 -0.001 0.000 0.261 353 E C -1.842 174.771 176.600 0.021 0.000 0.987 353 E CA -0.927 55.455 56.400 -0.029 0.000 0.926 353 E CB 0.149 29.781 29.700 -0.113 0.000 0.934 353 E HN 0.211 nan 8.360 nan 0.000 0.452 354 P HA -0.014 nan 4.420 nan 0.000 0.265 354 P C -0.170 177.230 177.300 0.167 0.000 1.193 354 P CA 0.044 63.194 63.100 0.083 0.000 0.765 354 P CB 0.397 32.140 31.700 0.070 0.000 0.823 355 K N 3.326 123.783 120.400 0.094 0.000 2.202 355 K HA 0.276 4.595 4.320 -0.001 0.000 0.264 355 K C -0.504 176.079 176.600 -0.029 0.000 1.010 355 K CA -0.125 56.203 56.287 0.069 0.000 0.940 355 K CB 0.081 32.583 32.500 0.003 0.000 0.983 355 K HN 0.302 nan 8.250 nan 0.000 0.475 356 I N 4.357 124.804 120.570 -0.204 0.000 2.416 356 I HA 0.214 4.384 4.170 -0.001 0.000 0.288 356 I C -0.209 175.829 176.117 -0.133 0.000 1.051 356 I CA -0.111 61.053 61.300 -0.225 0.000 1.375 356 I CB 0.374 38.108 38.000 -0.444 0.000 1.407 356 I HN 0.438 nan 8.210 nan 0.000 0.516 357 I N 5.926 126.453 120.570 -0.072 0.000 2.439 357 I HA 0.172 4.341 4.170 -0.001 0.000 0.283 357 I C -0.254 175.846 176.117 -0.029 0.000 1.023 357 I CA -0.369 60.901 61.300 -0.050 0.000 1.100 357 I CB 1.377 39.355 38.000 -0.037 0.000 1.238 357 I HN 0.602 nan 8.210 nan 0.000 0.445 358 D N 5.407 125.791 120.400 -0.027 0.000 2.689 358 D HA -0.203 4.437 4.640 -0.001 0.000 0.237 358 D C 1.178 177.488 176.300 0.017 0.000 1.148 358 D CA 1.737 55.733 54.000 -0.007 0.000 0.656 358 D CB -0.629 40.169 40.800 -0.004 0.000 1.050 358 D HN 1.105 nan 8.370 nan 0.000 0.426 359 G N -1.979 106.836 108.800 0.026 0.000 2.212 359 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.266 359 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.266 359 G C 0.483 175.468 174.900 0.143 0.000 0.978 359 G CA 0.834 46.003 45.100 0.114 0.000 0.632 359 G HN 1.422 nan 8.290 nan 0.000 0.537 360 A N -0.120 122.734 122.820 0.057 0.000 2.330 360 A HA 0.901 5.221 4.320 -0.001 0.000 0.329 360 A C 0.021 177.594 177.584 -0.019 0.000 1.135 360 A CA -0.265 51.781 52.037 0.015 0.000 0.817 360 A CB 1.047 20.041 19.000 -0.011 0.000 1.269 360 A HN 1.665 nan 8.150 nan 0.000 0.469 361 I N -1.362 119.167 120.570 -0.069 0.000 2.498 361 I HA 0.548 4.718 4.170 -0.001 0.000 0.290 361 I C -0.588 175.478 176.117 -0.084 0.000 1.032 361 I CA -0.706 60.541 61.300 -0.088 0.000 1.073 361 I CB 1.903 39.805 38.000 -0.164 0.000 1.251 361 I HN 0.447 nan 8.210 nan 0.000 0.426 362 E N 4.868 125.034 120.200 -0.056 0.000 2.465 362 E HA 0.124 4.474 4.350 -0.001 0.000 0.260 362 E C -0.644 175.915 176.600 -0.068 0.000 0.980 362 E CA 0.012 56.380 56.400 -0.054 0.000 0.927 362 E CB 1.676 31.360 29.700 -0.027 0.000 0.934 362 E HN 0.487 nan 8.360 nan 0.000 0.459 363 V N 3.700 123.550 119.914 -0.106 0.000 2.318 363 V HA 0.079 4.198 4.120 -0.001 0.000 0.271 363 V C 0.758 176.814 176.094 -0.064 0.000 1.030 363 V CA -0.591 61.619 62.300 -0.150 0.000 0.844 363 V CB 0.935 32.586 31.823 -0.286 0.000 1.015 363 V HN 0.681 nan 8.190 nan 0.000 0.460 364 S N 2.644 118.347 115.700 0.006 0.000 2.600 364 S HA 0.180 4.650 4.470 -0.001 0.000 0.265 364 S C 0.440 175.156 174.600 0.193 0.000 1.325 364 S CA -0.083 58.167 58.200 0.083 0.000 1.002 364 S CB 0.965 64.214 63.200 0.082 0.000 0.921 364 S HN 0.855 nan 8.310 nan 0.000 0.554 365 D N -0.888 119.619 120.400 0.179 0.000 2.525 365 D HA 0.207 4.846 4.640 -0.001 0.000 0.229 365 D C -0.162 176.202 176.300 0.107 0.000 1.202 365 D CA -0.515 53.599 54.000 0.190 0.000 0.828 365 D CB -0.411 40.493 40.800 0.175 0.000 1.008 365 D HN 0.455 nan 8.370 nan 0.000 0.493 366 K N 1.105 121.570 120.400 0.109 0.000 2.469 366 K HA 0.148 4.468 4.320 -0.001 0.000 0.274 366 K C -2.275 174.353 176.600 0.048 0.000 0.983 366 K CA -1.023 55.305 56.287 0.068 0.000 0.974 366 K CB 0.224 32.764 32.500 0.068 0.000 0.913 366 K HN 0.064 nan 8.250 nan 0.000 0.493 367 P HA -0.049 nan 4.420 nan 0.000 0.269 367 P C 0.391 177.661 177.300 -0.049 0.000 1.209 367 P CA 0.693 63.777 63.100 -0.026 0.000 0.776 367 P CB 0.755 32.437 31.700 -0.030 0.000 0.876 368 G N 1.717 110.467 108.800 -0.083 0.000 2.611 368 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.301 368 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.301 368 G C 0.770 175.509 174.900 -0.268 0.000 1.233 368 G CA 0.250 45.278 45.100 -0.119 0.000 0.993 368 G HN 0.497 nan 8.290 nan 0.000 0.553 369 L N 2.300 123.404 121.223 -0.198 0.000 2.554 369 L HA 0.337 4.677 4.340 -0.001 0.000 0.226 369 L C 2.243 179.125 176.870 0.020 0.000 1.137 369 L CA 0.873 55.574 54.840 -0.232 0.000 0.863 369 L CB -0.572 41.439 42.059 -0.080 0.000 0.985 369 L HN 1.900 nan 8.230 nan 0.000 0.451 370 G N 1.620 110.441 108.800 0.035 0.000 2.295 370 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.287 370 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.287 370 G C 0.079 175.018 174.900 0.066 0.000 1.055 370 G CA -0.024 45.129 45.100 0.088 0.000 0.922 370 G HN 0.325 nan 8.290 nan 0.000 0.503 371 I N -0.200 120.392 120.570 0.037 0.000 2.395 371 I HA 0.380 4.550 4.170 -0.001 0.000 0.289 371 I C 0.509 176.640 176.117 0.023 0.000 1.023 371 I CA -0.440 60.878 61.300 0.030 0.000 1.350 371 I CB 1.511 39.530 38.000 0.032 0.000 1.409 371 I HN 0.203 nan 8.210 nan 0.000 0.507 372 E N 6.759 126.966 120.200 0.011 0.000 2.256 372 E HA 0.317 4.667 4.350 -0.001 0.000 0.243 372 E C -1.315 175.276 176.600 -0.015 0.000 0.925 372 E CA -0.679 55.723 56.400 0.003 0.000 0.748 372 E CB 0.820 30.520 29.700 0.000 0.000 1.206 372 E HN 0.399 nan 8.360 nan 0.000 0.428 373 L N 4.162 125.374 121.223 -0.018 0.000 2.331 373 L HA 0.349 4.688 4.340 -0.001 0.000 0.278 373 L C -0.053 176.766 176.870 -0.085 0.000 1.106 373 L CA -0.080 54.718 54.840 -0.070 0.000 0.824 373 L CB 0.815 42.793 42.059 -0.135 0.000 1.142 373 L HN 0.472 nan 8.230 nan 0.000 0.443 374 N N 5.448 124.108 118.700 -0.066 0.000 2.605 374 N HA -0.005 4.734 4.740 -0.001 0.000 0.282 374 N C 1.076 176.563 175.510 -0.039 0.000 1.206 374 N CA -0.034 53.001 53.050 -0.026 0.000 1.074 374 N CB 0.055 38.545 38.487 0.004 0.000 1.434 374 N HN 0.579 nan 8.380 nan 0.000 0.506 375 I N 1.218 121.724 120.570 -0.107 0.000 2.163 375 I HA -0.263 3.907 4.170 -0.001 0.000 0.243 375 I C 1.987 178.066 176.117 -0.064 0.000 1.085 375 I CA 1.167 62.362 61.300 -0.175 0.000 1.347 375 I CB -0.650 37.290 38.000 -0.101 0.000 1.044 375 I HN 0.577 nan 8.210 nan 0.000 0.408 376 E N 0.363 120.563 120.200 0.000 0.000 2.038 376 E HA -0.270 4.080 4.350 -0.001 0.000 0.195 376 E C 2.208 178.825 176.600 0.029 0.000 1.000 376 E CA 1.430 57.844 56.400 0.022 0.000 0.803 376 E CB -0.240 29.483 29.700 0.039 0.000 0.750 376 E HN 0.368 nan 8.360 nan 0.000 0.448 377 F N 1.001 120.918 119.950 -0.056 0.000 2.095 377 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 377 F C 2.089 177.859 175.800 -0.050 0.000 1.104 377 F CA 1.278 59.248 58.000 -0.050 0.000 1.232 377 F CB -0.358 38.607 39.000 -0.058 0.000 0.987 377 F HN -0.161 nan 8.300 nan 0.000 0.475 378 V N 0.251 120.112 119.914 -0.088 0.000 2.407 378 V HA -0.273 3.847 4.120 -0.001 0.000 0.248 378 V C 2.216 178.225 176.094 -0.141 0.000 1.055 378 V CA 2.247 64.450 62.300 -0.162 0.000 1.049 378 V CB -0.722 31.010 31.823 -0.151 0.000 0.662 378 V HN 0.364 nan 8.190 nan 0.000 0.455 379 E N -0.437 119.713 120.200 -0.084 0.000 2.152 379 E HA -0.228 4.122 4.350 -0.001 0.000 0.192 379 E C 2.278 178.830 176.600 -0.080 0.000 0.983 379 E CA 0.863 57.246 56.400 -0.028 0.000 0.818 379 E CB -0.066 29.644 29.700 0.016 0.000 0.758 379 E HN 0.628 nan 8.360 nan 0.000 0.467 380 Q N 0.709 120.424 119.800 -0.142 0.000 2.084 380 Q HA -0.149 4.191 4.340 -0.001 0.000 0.202 380 Q C 2.274 178.154 176.000 -0.200 0.000 0.978 380 Q CA 1.989 57.697 55.803 -0.158 0.000 0.844 380 Q CB 0.204 28.836 28.738 -0.176 0.000 0.898 380 Q HN 0.317 nan 8.270 nan 0.000 0.426 381 V N -2.495 117.224 119.914 -0.324 0.000 3.174 381 V HA 0.004 4.124 4.120 -0.001 0.000 0.254 381 V C 2.042 178.045 176.094 -0.152 0.000 1.120 381 V CA 1.318 63.444 62.300 -0.289 0.000 1.114 381 V CB -0.528 31.006 31.823 -0.482 0.000 0.756 381 V HN 0.446 nan 8.190 nan 0.000 0.467 382 T N -3.150 111.336 114.554 -0.113 0.000 3.054 382 T HA 0.370 4.720 4.350 -0.001 0.000 0.259 382 T C 1.905 176.587 174.700 -0.030 0.000 1.092 382 T CA 1.407 63.482 62.100 -0.043 0.000 1.121 382 T CB 0.320 69.187 68.868 -0.002 0.000 0.912 382 T HN 1.430 nan 8.240 nan 0.000 0.489 383 G N 0.582 109.358 108.800 -0.041 0.000 2.363 383 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.238 383 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.238 383 G C 0.269 175.162 174.900 -0.011 0.000 1.062 383 G CA 0.816 45.900 45.100 -0.026 0.000 0.629 383 G HN 1.253 nan 8.290 nan 0.000 0.514 384 H N 2.052 121.122 119.070 -0.001 0.000 2.546 384 H HA 0.739 5.295 4.556 -0.001 0.000 0.365 384 H C 0.864 176.208 175.328 0.027 0.000 1.220 384 H CA 0.600 56.653 56.048 0.008 0.000 1.386 384 H CB 0.523 30.288 29.762 0.005 0.000 1.510 384 H HN 0.715 nan 8.280 nan 0.000 0.591 385 K N 1.551 121.963 120.400 0.021 0.000 2.218 385 K HA 0.307 4.626 4.320 -0.001 0.000 0.276 385 K C -1.150 175.486 176.600 0.059 0.000 1.022 385 K CA -0.306 56.007 56.287 0.043 0.000 0.946 385 K CB 0.849 33.361 32.500 0.020 0.000 1.000 385 K HN 0.526 nan 8.250 nan 0.000 0.468 386 F N 0.000 119.923 119.950 -0.045 0.000 2.286 386 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 386 F CA 0.000 57.956 58.000 -0.073 0.000 1.383 386 F CB 0.000 38.957 39.000 -0.071 0.000 1.145 386 F HN 0.000 nan 8.300 nan 0.000 0.574