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 1q3q_1_B DATA FIRST_RESID 9 DATA SEQUENCE VVILPEGTQR YVGRDAQRLN ILAARIIAET VRTTLGPKGM DKMLVDSLGD DATA SEQUENCE IVVTNDCATI LDKIDLQHPA AKMMVEVAKT QDKEAGDGTT TAVVIAGELL DATA SEQUENCE RKAEELLDQN IHPSIITKGY ALAAEKAQEI LDEIAIRVDP DDEETLLKIA DATA SEQUENCE ATSITGKNAE SHKELLAKLA VEAVKQVAEK KDGKYVVDLD NIKFEKKAGE DATA SEQUENCE GVEESELVRG VVIDKEVVHP RMPKRVENAK IALINEALEV KKTETDAKIN DATA SEQUENCE ITSPDQLMSF LEQEEKMLKD MVDHIAQTGA NVVFVQKGID DLAQHYLAKY DATA SEQUENCE GIMAVRRVKK SDMEKLAKAT GAKIVTNVKD LTPEDLGYAE VVEERKLAGE DATA SEQUENCE NMIFVEGCKN PKAVTILIRG GTEHVIDEVE RALEDAVKVV KDVMEDGAVL DATA SEQUENCE PAGGAPEIEL AIRLDEYAKQ VGGKEALAIE NFADALKIIP KTLAENAGLD DATA SEQUENCE TVEMLVKVIS EHKNRGLGIG IDVFEGKPAD MLEKGIIEPL RVKKQAIKSA DATA SEQUENCE SEAAIMILRI DDVIAAKA 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.088 176.094 -0.010 0.000 1.182 9 V CA 0.000 62.295 62.300 -0.009 0.000 1.235 9 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 10 V N 8.520 128.429 119.914 -0.010 0.000 2.568 10 V HA -0.040 4.081 4.120 0.000 0.000 0.270 10 V C 1.531 177.619 176.094 -0.010 0.000 0.963 10 V CA 0.925 63.218 62.300 -0.011 0.000 1.161 10 V CB -0.313 31.504 31.823 -0.010 0.000 0.969 10 V HN 0.737 nan 8.190 nan 0.000 0.464 11 I N 4.018 124.581 120.570 -0.012 0.000 2.556 11 I HA 0.184 4.354 4.170 0.000 0.000 0.251 11 I C 0.843 176.954 176.117 -0.011 0.000 1.105 11 I CA 1.004 62.297 61.300 -0.011 0.000 1.436 11 I CB -0.051 37.942 38.000 -0.011 0.000 1.139 11 I HN 0.371 nan 8.210 nan 0.000 0.438 12 L N 1.291 122.505 121.223 -0.015 0.000 2.331 12 L HA 0.381 4.721 4.340 0.000 0.000 0.275 12 L C -2.138 174.723 176.870 -0.015 0.000 1.022 12 L CA -1.750 53.081 54.840 -0.015 0.000 0.812 12 L CB 0.858 42.905 42.059 -0.020 0.000 1.257 12 L HN -0.090 nan 8.230 nan 0.000 0.435 13 P HA 0.028 nan 4.420 nan 0.000 0.267 13 P C -0.951 176.340 177.300 -0.014 0.000 1.200 13 P CA -0.428 62.666 63.100 -0.011 0.000 0.772 13 P CB 0.342 32.037 31.700 -0.009 0.000 0.855 14 E N 1.173 121.365 120.200 -0.013 0.000 2.415 14 E HA 0.314 4.665 4.350 0.000 0.000 0.262 14 E C 0.950 177.543 176.600 -0.013 0.000 1.038 14 E CA 0.006 56.398 56.400 -0.014 0.000 0.921 14 E CB -0.340 29.353 29.700 -0.011 0.000 0.950 14 E HN 0.707 nan 8.360 nan 0.000 0.438 15 G N 2.348 111.139 108.800 -0.016 0.000 2.195 15 G HA2 -0.259 3.701 3.960 0.000 0.000 0.246 15 G HA3 -0.259 3.701 3.960 0.000 0.000 0.246 15 G C 0.237 175.129 174.900 -0.014 0.000 0.984 15 G CA 0.174 45.267 45.100 -0.012 0.000 0.633 15 G HN 0.708 nan 8.290 nan 0.000 0.525 16 T N 2.248 116.790 114.554 -0.021 0.000 2.832 16 T HA 0.515 4.866 4.350 0.000 0.000 0.296 16 T C 0.385 175.057 174.700 -0.046 0.000 0.968 16 T CA 0.436 62.521 62.100 -0.024 0.000 1.107 16 T CB 1.164 70.017 68.868 -0.025 0.000 0.916 16 T HN 0.670 nan 8.240 nan 0.000 0.517 17 Q N 2.933 122.707 119.800 -0.044 0.000 2.309 17 Q HA 0.690 5.030 4.340 0.000 0.000 0.264 17 Q C -0.690 175.214 176.000 -0.160 0.000 1.008 17 Q CA -1.169 54.564 55.803 -0.116 0.000 0.853 17 Q CB 2.204 30.918 28.738 -0.041 0.000 1.314 17 Q HN 0.474 nan 8.270 nan 0.000 0.448 18 R N 1.984 122.264 120.500 -0.368 0.000 2.673 18 R HA 0.492 4.832 4.340 0.000 0.000 0.281 18 R C -1.859 174.113 176.300 -0.547 0.000 0.991 18 R CA -0.536 55.395 56.100 -0.282 0.000 0.896 18 R CB 1.645 31.861 30.300 -0.140 0.000 1.201 18 R HN 0.768 nan 8.270 nan 0.000 0.457 19 Y N 2.624 122.925 120.300 0.001 0.000 2.406 19 Y HA 0.453 5.003 4.550 0.000 0.000 0.340 19 Y C -0.228 175.674 175.900 0.003 0.000 0.975 19 Y CA -0.835 57.269 58.100 0.006 0.000 1.056 19 Y CB 2.302 40.773 38.460 0.017 0.000 1.210 19 Y HN 0.340 nan 8.280 nan 0.000 0.448 20 V N -0.334 119.654 119.914 0.124 0.000 3.001 20 V HA 1.038 5.158 4.120 0.000 0.000 0.314 20 V C 0.493 176.621 176.094 0.056 0.000 1.099 20 V CA -0.350 61.992 62.300 0.070 0.000 0.989 20 V CB 1.148 32.989 31.823 0.029 0.000 1.040 20 V HN 1.204 nan 8.190 nan 0.000 0.434 21 G N 2.352 111.171 108.800 0.031 0.000 2.614 21 G HA2 -0.402 3.558 3.960 0.000 0.000 0.303 21 G HA3 -0.402 3.558 3.960 0.000 0.000 0.303 21 G C 0.959 175.865 174.900 0.011 0.000 1.270 21 G CA 1.489 46.594 45.100 0.009 0.000 0.988 21 G HN 1.427 nan 8.290 nan 0.000 0.551 22 R N 0.173 120.674 120.500 0.002 0.000 2.139 22 R HA -0.135 4.205 4.340 0.000 0.000 0.243 22 R C 2.139 178.450 176.300 0.018 0.000 1.145 22 R CA 2.468 58.569 56.100 0.000 0.000 0.976 22 R CB -0.495 29.803 30.300 -0.002 0.000 0.866 22 R HN 0.621 nan 8.270 nan 0.000 0.449 23 D N 0.100 120.528 120.400 0.046 0.000 2.117 23 D HA -0.125 4.516 4.640 0.000 0.000 0.198 23 D C 1.755 178.100 176.300 0.074 0.000 0.982 23 D CA 1.499 55.548 54.000 0.082 0.000 0.828 23 D CB -0.224 40.666 40.800 0.150 0.000 0.967 23 D HN 0.421 nan 8.370 nan 0.000 0.464 24 A N 1.091 123.964 122.820 0.087 0.000 1.858 24 A HA -0.233 4.088 4.320 0.000 0.000 0.216 24 A C 2.169 179.762 177.584 0.015 0.000 1.190 24 A CA 1.524 53.601 52.037 0.068 0.000 0.617 24 A CB -0.740 18.308 19.000 0.080 0.000 0.827 24 A HN 0.200 nan 8.150 nan 0.000 0.443 25 Q N -0.905 118.899 119.800 0.008 0.000 2.096 25 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 25 Q C 2.359 178.347 176.000 -0.021 0.000 0.982 25 Q CA 1.872 57.669 55.803 -0.009 0.000 0.850 25 Q CB -0.277 28.449 28.738 -0.020 0.000 0.901 25 Q HN 0.718 nan 8.270 nan 0.000 0.422 26 R N 0.391 120.878 120.500 -0.021 0.000 2.073 26 R HA -0.150 4.191 4.340 0.000 0.000 0.234 26 R C 2.068 178.329 176.300 -0.065 0.000 1.134 26 R CA 1.078 57.157 56.100 -0.035 0.000 0.952 26 R CB -0.085 30.202 30.300 -0.021 0.000 0.850 26 R HN 0.187 nan 8.270 nan 0.000 0.433 27 L N 1.230 122.404 121.223 -0.083 0.000 2.056 27 L HA -0.120 4.220 4.340 0.000 0.000 0.207 27 L C 1.857 178.635 176.870 -0.152 0.000 1.078 27 L CA 1.880 56.634 54.840 -0.144 0.000 0.749 27 L CB -1.567 40.357 42.059 -0.224 0.000 0.901 27 L HN 0.383 nan 8.230 nan 0.000 0.433 28 N N -0.124 118.551 118.700 -0.043 0.000 2.120 28 N HA -0.150 4.590 4.740 0.000 0.000 0.188 28 N C 1.941 177.415 175.510 -0.060 0.000 1.024 28 N CA 0.845 53.897 53.050 0.004 0.000 0.852 28 N CB 0.029 38.540 38.487 0.039 0.000 1.003 28 N HN 0.265 nan 8.380 nan 0.000 0.424 29 I N 0.930 121.466 120.570 -0.056 0.000 2.315 29 I HA -0.203 3.967 4.170 0.000 0.000 0.248 29 I C 2.236 178.304 176.117 -0.081 0.000 1.117 29 I CA 0.709 61.979 61.300 -0.051 0.000 1.404 29 I CB -0.084 37.897 38.000 -0.033 0.000 1.071 29 I HN 0.212 nan 8.210 nan 0.000 0.419 30 L N 0.510 121.665 121.223 -0.114 0.000 2.027 30 L HA -0.203 4.137 4.340 0.000 0.000 0.206 30 L C 2.828 179.596 176.870 -0.170 0.000 1.074 30 L CA 1.548 56.311 54.840 -0.127 0.000 0.745 30 L CB -0.388 41.591 42.059 -0.135 0.000 0.898 30 L HN 0.242 nan 8.230 nan 0.000 0.433 31 A N -0.206 122.442 122.820 -0.287 0.000 1.883 31 A HA -0.244 4.076 4.320 0.000 0.000 0.217 31 A C 2.428 179.914 177.584 -0.163 0.000 1.186 31 A CA 1.928 53.761 52.037 -0.340 0.000 0.624 31 A CB -0.845 17.703 19.000 -0.754 0.000 0.822 31 A HN 0.519 nan 8.150 nan 0.000 0.444 32 A N -0.430 122.323 122.820 -0.112 0.000 1.902 32 A HA -0.170 4.151 4.320 0.000 0.000 0.217 32 A C 2.249 179.801 177.584 -0.054 0.000 1.181 32 A CA 1.582 53.586 52.037 -0.055 0.000 0.623 32 A CB -0.492 18.491 19.000 -0.029 0.000 0.818 32 A HN 0.554 nan 8.150 nan 0.000 0.443 33 R N -0.591 119.872 120.500 -0.061 0.000 2.091 33 R HA -0.077 4.263 4.340 0.000 0.000 0.238 33 R C 1.995 178.263 176.300 -0.054 0.000 1.136 33 R CA 1.671 57.740 56.100 -0.053 0.000 0.959 33 R CB -0.510 29.759 30.300 -0.052 0.000 0.856 33 R HN 0.585 nan 8.270 nan 0.000 0.437 34 I N 0.540 121.071 120.570 -0.066 0.000 2.286 34 I HA -0.269 3.902 4.170 0.000 0.000 0.248 34 I C 2.100 178.189 176.117 -0.047 0.000 1.115 34 I CA 0.860 62.125 61.300 -0.059 0.000 1.392 34 I CB -0.194 37.763 38.000 -0.072 0.000 1.065 34 I HN 0.139 nan 8.210 nan 0.000 0.418 35 I N 1.048 121.590 120.570 -0.046 0.000 2.252 35 I HA -0.239 3.931 4.170 0.000 0.000 0.245 35 I C 2.855 178.954 176.117 -0.030 0.000 1.102 35 I CA 1.633 62.914 61.300 -0.032 0.000 1.385 35 I CB -1.441 36.544 38.000 -0.024 0.000 1.064 35 I HN 0.165 nan 8.210 nan 0.000 0.414 36 A N 0.524 123.323 122.820 -0.034 0.000 1.877 36 A HA -0.220 4.100 4.320 0.000 0.000 0.216 36 A C 2.231 179.794 177.584 -0.035 0.000 1.186 36 A CA 1.657 53.673 52.037 -0.035 0.000 0.620 36 A CB -0.697 18.279 19.000 -0.040 0.000 0.822 36 A HN 0.468 nan 8.150 nan 0.000 0.443 37 E N -0.861 119.317 120.200 -0.037 0.000 2.160 37 E HA -0.135 4.215 4.350 0.000 0.000 0.195 37 E C 1.999 178.581 176.600 -0.031 0.000 0.991 37 E CA 1.563 57.942 56.400 -0.035 0.000 0.810 37 E CB -0.295 29.384 29.700 -0.035 0.000 0.742 37 E HN 0.618 nan 8.360 nan 0.000 0.466 38 T N 0.436 114.972 114.554 -0.029 0.000 2.821 38 T HA -0.121 4.229 4.350 0.000 0.000 0.267 38 T C 2.075 176.761 174.700 -0.024 0.000 1.046 38 T CA 1.454 63.538 62.100 -0.025 0.000 1.139 38 T CB -0.030 68.824 68.868 -0.023 0.000 0.871 38 T HN 0.215 nan 8.240 nan 0.000 0.454 39 V N 1.231 121.130 119.914 -0.025 0.000 3.471 39 V HA 0.152 4.272 4.120 0.000 0.000 0.258 39 V C 2.240 178.318 176.094 -0.027 0.000 1.192 39 V CA 0.504 62.790 62.300 -0.023 0.000 1.116 39 V CB -0.693 31.117 31.823 -0.021 0.000 0.792 39 V HN 0.431 nan 8.190 nan 0.000 0.459 40 R N 2.494 122.975 120.500 -0.031 0.000 2.200 40 R HA -0.115 4.226 4.340 0.000 0.000 0.234 40 R C 1.915 178.195 176.300 -0.034 0.000 1.127 40 R CA 1.863 57.942 56.100 -0.034 0.000 0.989 40 R CB -1.759 28.518 30.300 -0.037 0.000 0.869 40 R HN 0.634 nan 8.270 nan 0.000 0.459 41 T N -1.992 112.543 114.554 -0.031 0.000 3.163 41 T HA -0.052 4.298 4.350 0.000 0.000 0.260 41 T C 1.679 176.360 174.700 -0.030 0.000 1.156 41 T CA 0.967 63.048 62.100 -0.031 0.000 1.072 41 T CB -0.075 68.776 68.868 -0.028 0.000 0.937 41 T HN 0.505 nan 8.240 nan 0.000 0.528 42 T N -0.975 113.562 114.554 -0.028 0.000 3.060 42 T HA 0.336 4.686 4.350 0.000 0.000 0.249 42 T C 0.488 175.171 174.700 -0.028 0.000 1.079 42 T CA -0.609 61.475 62.100 -0.025 0.000 1.013 42 T CB -0.388 68.468 68.868 -0.020 0.000 0.975 42 T HN 0.312 nan 8.240 nan 0.000 0.518 43 L N 2.649 123.852 121.223 -0.033 0.000 2.455 43 L HA 0.532 4.872 4.340 0.000 0.000 0.272 43 L C 0.773 177.616 176.870 -0.045 0.000 1.174 43 L CA 1.642 56.460 54.840 -0.036 0.000 0.869 43 L CB -0.403 41.632 42.059 -0.039 0.000 1.130 43 L HN 0.691 nan 8.230 nan 0.000 0.474 44 G N 3.894 112.669 108.800 -0.042 0.000 2.756 44 G HA2 -0.183 3.777 3.960 0.000 0.000 0.678 44 G HA3 -0.183 3.777 3.960 0.000 0.000 0.678 44 G C -2.083 172.781 174.900 -0.061 0.000 1.349 44 G CA -0.427 44.639 45.100 -0.057 0.000 0.847 44 G HN 0.516 nan 8.290 nan 0.000 0.548 45 P HA -0.000 nan 4.420 nan 0.000 0.219 45 P C 1.320 178.554 177.300 -0.110 0.000 1.146 45 P CA 1.405 64.457 63.100 -0.081 0.000 0.808 45 P CB 0.125 31.694 31.700 -0.218 0.000 0.779 46 K N -0.651 119.654 120.400 -0.158 0.000 2.440 46 K HA 0.273 4.593 4.320 0.000 0.000 0.206 46 K C 0.926 177.484 176.600 -0.071 0.000 1.025 46 K CA -0.045 56.170 56.287 -0.121 0.000 1.135 46 K CB 0.237 32.640 32.500 -0.162 0.000 0.856 46 K HN 0.055 nan 8.250 nan 0.000 0.502 47 G N 1.023 109.790 108.800 -0.055 0.000 2.467 47 G HA2 0.330 4.290 3.960 0.000 0.000 0.257 47 G HA3 0.330 4.290 3.960 0.000 0.000 0.257 47 G C 0.147 175.031 174.900 -0.026 0.000 1.227 47 G CA -0.369 44.708 45.100 -0.039 0.000 0.835 47 G HN -0.072 nan 8.290 nan 0.000 0.556 48 M N 0.514 120.100 119.600 -0.024 0.000 2.679 48 M HA 0.426 4.906 4.480 0.000 0.000 0.287 48 M C -0.485 175.806 176.300 -0.015 0.000 1.202 48 M CA -0.692 54.597 55.300 -0.017 0.000 0.911 48 M CB 1.537 34.126 32.600 -0.019 0.000 1.556 48 M HN 0.370 nan 8.290 nan 0.000 0.511 49 D N 0.376 120.768 120.400 -0.013 0.000 2.384 49 D HA 0.549 5.189 4.640 0.000 0.000 0.250 49 D C -0.644 175.647 176.300 -0.015 0.000 1.029 49 D CA -0.403 53.590 54.000 -0.012 0.000 0.990 49 D CB 1.304 42.098 40.800 -0.009 0.000 1.175 49 D HN 0.252 nan 8.370 nan 0.000 0.532 50 K N 0.197 120.588 120.400 -0.014 0.000 2.318 50 K HA 0.548 4.868 4.320 0.000 0.000 0.249 50 K C -0.681 175.908 176.600 -0.018 0.000 0.942 50 K CA -0.786 55.492 56.287 -0.016 0.000 0.808 50 K CB 2.703 35.195 32.500 -0.013 0.000 1.189 50 K HN 0.279 nan 8.250 nan 0.000 0.428 51 M N 4.179 123.766 119.600 -0.023 0.000 2.125 51 M HA 0.351 4.831 4.480 0.000 0.000 0.321 51 M C -1.780 174.508 176.300 -0.019 0.000 0.983 51 M CA -0.698 54.584 55.300 -0.030 0.000 0.934 51 M CB 0.565 33.136 32.600 -0.048 0.000 1.542 51 M HN 0.476 nan 8.290 nan 0.000 0.424 52 L N 6.241 127.459 121.223 -0.009 0.000 2.298 52 L HA 0.608 4.948 4.340 0.000 0.000 0.284 52 L C -0.991 175.882 176.870 0.006 0.000 1.013 52 L CA -0.992 53.848 54.840 -0.001 0.000 0.824 52 L CB 1.482 43.544 42.059 0.005 0.000 1.221 52 L HN 0.391 nan 8.230 nan 0.000 0.418 53 V N 1.434 121.350 119.914 0.003 0.000 2.357 53 V HA 0.247 4.367 4.120 0.000 0.000 0.284 53 V C -0.240 175.859 176.094 0.009 0.000 1.018 53 V CA -0.881 61.424 62.300 0.008 0.000 0.841 53 V CB 1.370 33.194 31.823 0.002 0.000 0.991 53 V HN 0.795 nan 8.190 nan 0.000 0.437 54 D N 3.289 123.697 120.400 0.013 0.000 2.433 54 D HA 0.160 4.801 4.640 0.000 0.000 0.255 54 D C 1.535 177.841 176.300 0.010 0.000 1.226 54 D CA 0.104 54.111 54.000 0.011 0.000 1.015 54 D CB 0.528 41.335 40.800 0.012 0.000 1.091 54 D HN 0.433 nan 8.370 nan 0.000 0.527 55 S N -0.508 115.197 115.700 0.008 0.000 2.374 55 S HA -0.233 4.238 4.470 0.000 0.000 0.227 55 S C 1.905 176.510 174.600 0.008 0.000 1.037 55 S CA 1.044 59.249 58.200 0.007 0.000 1.024 55 S CB -0.925 62.279 63.200 0.007 0.000 0.861 55 S HN 0.539 nan 8.310 nan 0.000 0.456 56 L N 0.964 122.193 121.223 0.009 0.000 2.478 56 L HA 0.246 4.587 4.340 0.000 0.000 0.223 56 L C 2.036 178.913 176.870 0.012 0.000 1.140 56 L CA 0.492 55.338 54.840 0.010 0.000 0.842 56 L CB -0.876 41.189 42.059 0.010 0.000 0.953 56 L HN 0.666 nan 8.230 nan 0.000 0.452 57 G N 0.261 109.069 108.800 0.014 0.000 2.159 57 G HA2 -0.290 3.671 3.960 0.000 0.000 0.227 57 G HA3 -0.290 3.671 3.960 0.000 0.000 0.227 57 G C -0.009 174.907 174.900 0.027 0.000 0.986 57 G CA 0.142 45.253 45.100 0.017 0.000 0.651 57 G HN 0.432 nan 8.290 nan 0.000 0.523 58 D N 0.344 120.762 120.400 0.029 0.000 2.389 58 D HA 0.460 5.100 4.640 0.000 0.000 0.247 58 D C 0.767 177.102 176.300 0.059 0.000 1.128 58 D CA -0.057 53.969 54.000 0.043 0.000 0.884 58 D CB 0.304 41.122 40.800 0.031 0.000 1.194 58 D HN 0.315 nan 8.370 nan 0.000 0.441 59 I N 3.677 124.312 120.570 0.109 0.000 2.354 59 I HA 0.305 4.475 4.170 0.000 0.000 0.292 59 I C -0.636 175.597 176.117 0.193 0.000 0.989 59 I CA -1.041 60.332 61.300 0.121 0.000 1.188 59 I CB 1.791 39.840 38.000 0.082 0.000 1.342 59 I HN 0.149 nan 8.210 nan 0.000 0.457 60 V N 7.167 127.138 119.914 0.094 0.000 2.487 60 V HA 0.400 4.520 4.120 0.000 0.000 0.298 60 V C -0.302 175.820 176.094 0.047 0.000 1.028 60 V CA -0.631 61.727 62.300 0.098 0.000 0.860 60 V CB 2.269 34.124 31.823 0.053 0.000 0.991 60 V HN 0.399 nan 8.190 nan 0.000 0.427 61 V N 4.279 124.232 119.914 0.066 0.000 2.376 61 V HA 0.760 4.880 4.120 0.000 0.000 0.287 61 V C -0.042 176.068 176.094 0.026 0.000 1.015 61 V CA -0.079 62.227 62.300 0.010 0.000 0.834 61 V CB 1.572 33.373 31.823 -0.038 0.000 1.001 61 V HN 0.970 nan 8.190 nan 0.000 0.428 62 T N 2.490 117.050 114.554 0.009 0.000 2.769 62 T HA 0.297 4.647 4.350 0.000 0.000 0.306 62 T C 0.198 174.896 174.700 -0.003 0.000 1.400 62 T CA -0.378 61.725 62.100 0.005 0.000 1.007 62 T CB 2.075 70.945 68.868 0.005 0.000 1.392 62 T HN 0.625 nan 8.240 nan 0.000 0.500 63 N N 0.802 119.499 118.700 -0.005 0.000 2.250 63 N HA 0.057 4.797 4.740 0.000 0.000 0.190 63 N C -0.315 175.189 175.510 -0.010 0.000 1.116 63 N CA -0.001 53.044 53.050 -0.008 0.000 0.881 63 N CB 0.374 38.857 38.487 -0.006 0.000 1.006 63 N HN 0.638 nan 8.380 nan 0.000 0.491 64 D N 0.706 121.100 120.400 -0.011 0.000 2.371 64 D HA -0.010 4.630 4.640 0.000 0.000 0.256 64 D C 1.431 177.724 176.300 -0.011 0.000 1.193 64 D CA -0.092 53.901 54.000 -0.012 0.000 0.881 64 D CB 1.034 41.825 40.800 -0.015 0.000 1.143 64 D HN 0.114 nan 8.370 nan 0.000 0.473 65 C N 4.129 123.422 119.300 -0.012 0.000 2.432 65 C HA -0.054 4.406 4.460 0.000 0.000 0.277 65 C C 2.562 177.547 174.990 -0.008 0.000 1.249 65 C CA 1.263 60.274 59.018 -0.011 0.000 1.725 65 C CB -1.327 26.405 27.740 -0.013 0.000 2.028 65 C HN 0.797 nan 8.230 nan 0.000 0.477 66 A N -0.009 122.806 122.820 -0.007 0.000 1.865 66 A HA -0.178 4.142 4.320 0.000 0.000 0.217 66 A C 2.318 179.900 177.584 -0.004 0.000 1.191 66 A CA 2.854 54.888 52.037 -0.005 0.000 0.623 66 A CB -1.543 17.454 19.000 -0.004 0.000 0.826 66 A HN 0.633 nan 8.150 nan 0.000 0.444 67 T N 0.357 114.908 114.554 -0.005 0.000 2.684 67 T HA -0.153 4.197 4.350 0.000 0.000 0.267 67 T C 1.812 176.511 174.700 -0.001 0.000 1.036 67 T CA 1.644 63.742 62.100 -0.003 0.000 1.148 67 T CB -0.484 68.381 68.868 -0.005 0.000 0.863 67 T HN 0.416 nan 8.240 nan 0.000 0.436 68 I N 0.689 121.257 120.570 -0.003 0.000 2.163 68 I HA -0.171 3.999 4.170 0.000 0.000 0.243 68 I C 2.262 178.378 176.117 -0.002 0.000 1.085 68 I CA 1.386 62.684 61.300 -0.003 0.000 1.347 68 I CB -0.375 37.621 38.000 -0.006 0.000 1.044 68 I HN 0.213 nan 8.210 nan 0.000 0.408 69 L N -0.025 121.197 121.223 -0.002 0.000 2.201 69 L HA -0.204 4.136 4.340 0.000 0.000 0.212 69 L C 2.091 178.962 176.870 0.002 0.000 1.105 69 L CA 1.206 56.045 54.840 -0.000 0.000 0.775 69 L CB -0.624 41.434 42.059 -0.001 0.000 0.913 69 L HN 0.299 nan 8.230 nan 0.000 0.440 70 D N 0.030 120.431 120.400 0.002 0.000 2.144 70 D HA -0.162 4.478 4.640 0.000 0.000 0.200 70 D C 2.185 178.488 176.300 0.005 0.000 0.978 70 D CA 1.096 55.098 54.000 0.004 0.000 0.833 70 D CB 0.319 41.120 40.800 0.003 0.000 0.961 70 D HN -0.020 nan 8.370 nan 0.000 0.470 71 K N 0.225 120.628 120.400 0.005 0.000 2.044 71 K HA 0.063 4.383 4.320 0.000 0.000 0.204 71 K C 0.891 177.495 176.600 0.006 0.000 1.049 71 K CA 0.132 56.422 56.287 0.006 0.000 0.945 71 K CB -0.375 32.130 32.500 0.008 0.000 0.724 71 K HN 0.299 nan 8.250 nan 0.000 0.440 72 I N 2.876 123.448 120.570 0.005 0.000 2.815 72 I HA -0.143 4.027 4.170 0.000 0.000 0.291 72 I C 0.400 176.521 176.117 0.007 0.000 1.209 72 I CA 0.105 61.408 61.300 0.005 0.000 1.431 72 I CB 0.067 38.068 38.000 0.003 0.000 1.351 72 I HN 0.031 nan 8.210 nan 0.000 0.585 73 D N 7.498 127.903 120.400 0.007 0.000 2.494 73 D HA 0.303 4.943 4.640 0.000 0.000 0.217 73 D C -0.414 175.893 176.300 0.012 0.000 1.153 73 D CA -0.241 53.764 54.000 0.009 0.000 0.954 73 D CB 0.099 40.904 40.800 0.008 0.000 1.034 73 D HN 0.251 nan 8.370 nan 0.000 0.518 74 L N 3.113 124.345 121.223 0.014 0.000 2.380 74 L HA 0.174 4.514 4.340 0.000 0.000 0.273 74 L C 1.593 178.478 176.870 0.026 0.000 1.138 74 L CA -0.510 54.344 54.840 0.022 0.000 0.832 74 L CB 1.249 43.323 42.059 0.025 0.000 1.124 74 L HN 0.292 nan 8.230 nan 0.000 0.454 75 Q N 0.742 120.564 119.800 0.038 0.000 2.263 75 Q HA 0.019 4.359 4.340 0.000 0.000 0.196 75 Q C 0.410 176.429 176.000 0.032 0.000 0.965 75 Q CA 0.590 56.411 55.803 0.031 0.000 0.851 75 Q CB -0.109 28.650 28.738 0.034 0.000 0.948 75 Q HN 0.578 nan 8.270 nan 0.000 0.516 76 H N 2.913 121.973 119.070 -0.016 0.000 3.034 76 H HA -0.035 4.521 4.556 0.000 0.000 0.324 76 H C -1.555 173.761 175.328 -0.021 0.000 1.015 76 H CA -0.723 55.309 56.048 -0.026 0.000 1.429 76 H CB 1.080 30.817 29.762 -0.042 0.000 1.429 76 H HN -0.064 nan 8.280 nan 0.000 0.585 77 P HA -0.207 nan 4.420 nan 0.000 0.215 77 P C 0.913 178.250 177.300 0.062 0.000 1.153 77 P CA 2.110 65.157 63.100 -0.087 0.000 0.853 77 P CB 0.111 31.713 31.700 -0.163 0.000 0.788 78 A N -0.177 122.792 122.820 0.248 0.000 1.930 78 A HA -0.068 4.253 4.320 0.000 0.000 0.217 78 A C 2.311 179.967 177.584 0.121 0.000 1.175 78 A CA 1.931 54.083 52.037 0.192 0.000 0.627 78 A CB -1.562 17.559 19.000 0.202 0.000 0.815 78 A HN 0.190 nan 8.150 nan 0.000 0.443 79 A N -0.041 122.869 122.820 0.150 0.000 1.902 79 A HA -0.158 4.162 4.320 0.000 0.000 0.217 79 A C 2.102 179.715 177.584 0.048 0.000 1.181 79 A CA 1.758 53.834 52.037 0.064 0.000 0.623 79 A CB -0.442 18.598 19.000 0.066 0.000 0.818 79 A HN 0.518 nan 8.150 nan 0.000 0.443 80 K N -0.917 119.515 120.400 0.054 0.000 2.103 80 K HA -0.110 4.210 4.320 0.000 0.000 0.207 80 K C 2.003 178.618 176.600 0.025 0.000 1.048 80 K CA 1.735 58.040 56.287 0.030 0.000 0.930 80 K CB -0.302 32.211 32.500 0.020 0.000 0.716 80 K HN 0.521 nan 8.250 nan 0.000 0.444 81 M N -0.307 119.312 119.600 0.031 0.000 2.279 81 M HA -0.139 4.341 4.480 0.000 0.000 0.264 81 M C 2.097 178.410 176.300 0.020 0.000 1.062 81 M CA 1.153 56.469 55.300 0.025 0.000 1.099 81 M CB -0.094 32.525 32.600 0.031 0.000 1.394 81 M HN 0.094 nan 8.290 nan 0.000 0.426 82 M N -0.442 119.169 119.600 0.019 0.000 2.394 82 M HA -0.068 4.412 4.480 0.000 0.000 0.264 82 M C 1.672 177.976 176.300 0.006 0.000 1.073 82 M CA 1.059 56.365 55.300 0.009 0.000 1.111 82 M CB -0.088 32.514 32.600 0.003 0.000 1.401 82 M HN -0.003 nan 8.290 nan 0.000 0.448 83 V N -0.206 119.714 119.914 0.009 0.000 2.515 83 V HA -0.230 3.891 4.120 0.000 0.000 0.250 83 V C 1.962 178.060 176.094 0.007 0.000 1.058 83 V CA 1.686 63.990 62.300 0.007 0.000 1.064 83 V CB -0.733 31.095 31.823 0.009 0.000 0.675 83 V HN 0.481 nan 8.190 nan 0.000 0.461 84 E N 0.007 120.213 120.200 0.010 0.000 2.150 84 E HA -0.157 4.193 4.350 0.000 0.000 0.193 84 E C 2.267 178.872 176.600 0.009 0.000 0.985 84 E CA 1.295 57.701 56.400 0.010 0.000 0.814 84 E CB -0.198 29.510 29.700 0.013 0.000 0.752 84 E HN 0.475 nan 8.360 nan 0.000 0.466 85 V N 1.682 121.600 119.914 0.008 0.000 2.287 85 V HA -0.305 3.815 4.120 0.000 0.000 0.248 85 V C 2.415 178.510 176.094 0.002 0.000 1.053 85 V CA 2.009 64.312 62.300 0.005 0.000 1.027 85 V CB -0.792 31.032 31.823 0.001 0.000 0.646 85 V HN 0.321 nan 8.190 nan 0.000 0.447 86 A N -0.670 122.150 122.820 -0.000 0.000 1.902 86 A HA -0.246 4.075 4.320 0.000 0.000 0.217 86 A C 2.329 179.914 177.584 0.001 0.000 1.181 86 A CA 2.063 54.099 52.037 -0.002 0.000 0.623 86 A CB -0.466 18.532 19.000 -0.004 0.000 0.818 86 A HN 0.518 nan 8.150 nan 0.000 0.443 87 K N -1.066 119.336 120.400 0.003 0.000 2.026 87 K HA -0.112 4.208 4.320 0.000 0.000 0.208 87 K C 2.174 178.778 176.600 0.007 0.000 1.048 87 K CA 1.858 58.149 56.287 0.005 0.000 0.929 87 K CB -0.363 32.141 32.500 0.007 0.000 0.713 87 K HN 0.493 nan 8.250 nan 0.000 0.439 88 T N 0.811 115.369 114.554 0.008 0.000 2.746 88 T HA -0.190 4.160 4.350 0.000 0.000 0.267 88 T C 1.803 176.508 174.700 0.009 0.000 1.039 88 T CA 1.523 63.629 62.100 0.010 0.000 1.142 88 T CB -0.178 68.697 68.868 0.011 0.000 0.866 88 T HN 0.239 nan 8.240 nan 0.000 0.444 89 Q N 1.367 121.171 119.800 0.006 0.000 2.135 89 Q HA -0.146 4.195 4.340 0.000 0.000 0.204 89 Q C 1.820 177.823 176.000 0.006 0.000 0.981 89 Q CA 1.994 57.800 55.803 0.005 0.000 0.856 89 Q CB -0.503 28.235 28.738 0.001 0.000 0.902 89 Q HN 0.542 nan 8.270 nan 0.000 0.425 90 D N -0.818 119.585 120.400 0.005 0.000 2.103 90 D HA -0.139 4.501 4.640 0.000 0.000 0.199 90 D C 1.444 177.750 176.300 0.010 0.000 0.978 90 D CA 1.178 55.181 54.000 0.006 0.000 0.829 90 D CB 0.132 40.934 40.800 0.004 0.000 0.981 90 D HN 0.103 nan 8.370 nan 0.000 0.464 91 K N 0.516 120.923 120.400 0.011 0.000 2.057 91 K HA -0.108 4.213 4.320 0.000 0.000 0.207 91 K C 2.037 178.647 176.600 0.015 0.000 1.049 91 K CA 0.935 57.230 56.287 0.014 0.000 0.931 91 K CB -0.254 32.254 32.500 0.013 0.000 0.714 91 K HN 0.346 nan 8.250 nan 0.000 0.440 92 E N 0.025 120.233 120.200 0.014 0.000 2.076 92 E HA -0.027 4.323 4.350 0.000 0.000 0.190 92 E C 1.573 178.182 176.600 0.015 0.000 0.979 92 E CA 1.096 57.505 56.400 0.014 0.000 0.807 92 E CB 0.182 29.890 29.700 0.013 0.000 0.761 92 E HN 0.289 nan 8.360 nan 0.000 0.454 93 A N -0.891 121.937 122.820 0.013 0.000 2.390 93 A HA 0.495 4.815 4.320 0.000 0.000 0.225 93 A C 1.497 179.089 177.584 0.012 0.000 1.232 93 A CA 1.064 53.109 52.037 0.013 0.000 0.964 93 A CB 0.636 19.642 19.000 0.010 0.000 1.064 93 A HN 0.267 nan 8.150 nan 0.000 0.525 94 G N 0.172 108.979 108.800 0.011 0.000 5.426 94 G HA2 -0.293 3.667 3.960 0.000 0.000 0.297 94 G HA3 -0.293 3.667 3.960 0.000 0.000 0.297 94 G C 0.128 175.031 174.900 0.004 0.000 1.422 94 G CA 0.424 45.529 45.100 0.010 0.000 0.938 94 G HN 0.481 nan 8.290 nan 0.000 0.754 95 D N 1.663 122.066 120.400 0.004 0.000 2.411 95 D HA 0.486 5.127 4.640 0.000 0.000 0.251 95 D C 1.383 177.683 176.300 -0.001 0.000 1.201 95 D CA 1.504 55.505 54.000 0.001 0.000 0.996 95 D CB 0.468 41.270 40.800 0.003 0.000 1.101 95 D HN 1.723 nan 8.370 nan 0.000 0.504 96 G N -0.357 108.440 108.800 -0.005 0.000 2.143 96 G HA2 -0.312 3.648 3.960 0.000 0.000 0.248 96 G HA3 -0.312 3.648 3.960 0.000 0.000 0.248 96 G C 1.046 175.939 174.900 -0.011 0.000 0.991 96 G CA 1.212 46.307 45.100 -0.009 0.000 0.689 96 G HN 0.582 nan 8.290 nan 0.000 0.522 97 T N -3.390 111.158 114.554 -0.010 0.000 2.904 97 T HA -0.029 4.322 4.350 0.000 0.000 0.267 97 T C 2.209 176.899 174.700 -0.016 0.000 1.059 97 T CA 2.381 64.475 62.100 -0.011 0.000 1.137 97 T CB -0.346 68.517 68.868 -0.008 0.000 0.879 97 T HN 0.276 nan 8.240 nan 0.000 0.467 98 T N 1.936 116.479 114.554 -0.018 0.000 2.812 98 T HA -0.043 4.307 4.350 0.000 0.000 0.264 98 T C 2.248 176.931 174.700 -0.029 0.000 1.042 98 T CA 1.655 63.741 62.100 -0.023 0.000 1.140 98 T CB -0.879 67.975 68.868 -0.023 0.000 0.870 98 T HN 0.468 nan 8.240 nan 0.000 0.445 99 T N 2.285 116.822 114.554 -0.029 0.000 2.665 99 T HA -0.128 4.223 4.350 0.000 0.000 0.268 99 T C 2.382 177.057 174.700 -0.043 0.000 1.035 99 T CA 1.388 63.466 62.100 -0.037 0.000 1.151 99 T CB -0.621 68.228 68.868 -0.031 0.000 0.862 99 T HN 0.434 nan 8.240 nan 0.000 0.438 100 A N 0.740 123.540 122.820 -0.034 0.000 1.902 100 A HA -0.059 4.261 4.320 0.000 0.000 0.217 100 A C 2.600 180.160 177.584 -0.039 0.000 1.181 100 A CA 1.492 53.508 52.037 -0.035 0.000 0.623 100 A CB -0.967 18.021 19.000 -0.020 0.000 0.818 100 A HN 0.373 nan 8.150 nan 0.000 0.443 101 V N -0.541 119.353 119.914 -0.032 0.000 2.358 101 V HA -0.186 3.935 4.120 0.000 0.000 0.246 101 V C 2.541 178.609 176.094 -0.043 0.000 1.047 101 V CA 1.811 64.092 62.300 -0.032 0.000 1.035 101 V CB -0.560 31.249 31.823 -0.024 0.000 0.658 101 V HN 0.366 nan 8.190 nan 0.000 0.452 102 V N -0.191 119.694 119.914 -0.048 0.000 2.427 102 V HA -0.217 3.903 4.120 0.000 0.000 0.248 102 V C 2.156 178.204 176.094 -0.076 0.000 1.051 102 V CA 1.934 64.200 62.300 -0.056 0.000 1.048 102 V CB -0.399 31.392 31.823 -0.053 0.000 0.666 102 V HN 0.435 nan 8.190 nan 0.000 0.456 103 I N 0.336 120.851 120.570 -0.092 0.000 2.202 103 I HA -0.216 3.954 4.170 0.000 0.000 0.242 103 I C 2.708 178.737 176.117 -0.147 0.000 1.091 103 I CA 1.381 62.597 61.300 -0.140 0.000 1.368 103 I CB -0.613 37.293 38.000 -0.156 0.000 1.058 103 I HN 0.290 nan 8.210 nan 0.000 0.410 104 A N 1.074 123.832 122.820 -0.102 0.000 1.892 104 A HA -0.202 4.118 4.320 0.000 0.000 0.218 104 A C 2.434 179.985 177.584 -0.055 0.000 1.188 104 A CA 2.214 54.208 52.037 -0.073 0.000 0.631 104 A CB -1.557 17.421 19.000 -0.037 0.000 0.822 104 A HN 0.473 nan 8.150 nan 0.000 0.447 105 G N -0.816 107.953 108.800 -0.051 0.000 2.418 105 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 105 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 105 G C 1.476 176.350 174.900 -0.043 0.000 1.158 105 G CA 1.356 46.431 45.100 -0.041 0.000 0.771 105 G HN 0.602 nan 8.290 nan 0.000 0.545 106 E N -0.283 119.878 120.200 -0.066 0.000 2.106 106 E HA -0.031 4.319 4.350 0.000 0.000 0.192 106 E C 2.322 178.883 176.600 -0.065 0.000 0.984 106 E CA 0.312 56.672 56.400 -0.068 0.000 0.806 106 E CB -0.322 29.322 29.700 -0.092 0.000 0.750 106 E HN 0.217 nan 8.360 nan 0.000 0.458 107 L N 0.351 121.507 121.223 -0.112 0.000 2.042 107 L HA -0.129 4.211 4.340 0.000 0.000 0.210 107 L C 2.133 179.078 176.870 0.124 0.000 1.076 107 L CA 1.583 56.357 54.840 -0.110 0.000 0.749 107 L CB -0.657 41.259 42.059 -0.239 0.000 0.893 107 L HN 0.302 nan 8.230 nan 0.000 0.432 108 L N -1.364 119.903 121.223 0.073 0.000 2.056 108 L HA -0.198 4.143 4.340 0.000 0.000 0.207 108 L C 2.724 179.625 176.870 0.052 0.000 1.078 108 L CA 1.106 55.994 54.840 0.081 0.000 0.749 108 L CB -0.518 41.561 42.059 0.033 0.000 0.901 108 L HN 0.279 nan 8.230 nan 0.000 0.433 109 R N 0.561 121.075 120.500 0.023 0.000 2.091 109 R HA -0.170 4.171 4.340 0.000 0.000 0.238 109 R C 2.253 178.571 176.300 0.030 0.000 1.136 109 R CA 1.343 57.449 56.100 0.011 0.000 0.959 109 R CB 0.029 30.325 30.300 -0.008 0.000 0.856 109 R HN 0.232 nan 8.270 nan 0.000 0.437 110 K N -0.022 120.413 120.400 0.058 0.000 2.148 110 K HA -0.060 4.260 4.320 0.000 0.000 0.204 110 K C 1.975 178.639 176.600 0.107 0.000 1.050 110 K CA 1.136 57.476 56.287 0.087 0.000 0.942 110 K CB -0.124 32.445 32.500 0.114 0.000 0.724 110 K HN 0.243 nan 8.250 nan 0.000 0.446 111 A N 1.453 124.348 122.820 0.126 0.000 1.930 111 A HA -0.166 4.154 4.320 0.000 0.000 0.217 111 A C 2.062 179.632 177.584 -0.024 0.000 1.175 111 A CA 1.299 53.339 52.037 0.005 0.000 0.627 111 A CB -0.345 18.620 19.000 -0.059 0.000 0.815 111 A HN 0.349 nan 8.150 nan 0.000 0.443 112 E N -0.151 120.047 120.200 -0.003 0.000 2.204 112 E HA -0.210 4.140 4.350 0.000 0.000 0.195 112 E C 1.824 178.416 176.600 -0.013 0.000 0.990 112 E CA 1.176 57.566 56.400 -0.016 0.000 0.821 112 E CB -0.074 29.618 29.700 -0.013 0.000 0.750 112 E HN 0.760 nan 8.360 nan 0.000 0.477 113 E N 0.148 120.348 120.200 -0.000 0.000 2.110 113 E HA -0.184 4.167 4.350 0.000 0.000 0.193 113 E C 2.178 178.775 176.600 -0.004 0.000 0.988 113 E CA 0.863 57.264 56.400 0.002 0.000 0.804 113 E CB -0.014 29.694 29.700 0.013 0.000 0.745 113 E HN 0.332 nan 8.360 nan 0.000 0.458 114 L N 0.584 121.802 121.223 -0.010 0.000 2.156 114 L HA -0.127 4.213 4.340 0.000 0.000 0.208 114 L C 2.423 179.274 176.870 -0.031 0.000 1.095 114 L CA 0.607 55.435 54.840 -0.019 0.000 0.770 114 L CB -0.329 41.709 42.059 -0.035 0.000 0.914 114 L HN 0.161 nan 8.230 nan 0.000 0.439 115 L N -0.227 120.971 121.223 -0.041 0.000 2.056 115 L HA -0.231 4.109 4.340 0.000 0.000 0.207 115 L C 2.370 179.221 176.870 -0.033 0.000 1.078 115 L CA 1.389 56.201 54.840 -0.048 0.000 0.749 115 L CB -0.575 41.452 42.059 -0.053 0.000 0.901 115 L HN 0.395 nan 8.230 nan 0.000 0.433 116 D N -0.096 120.290 120.400 -0.023 0.000 2.310 116 D HA -0.232 4.408 4.640 0.000 0.000 0.212 116 D C 1.931 178.224 176.300 -0.011 0.000 0.965 116 D CA 0.773 54.763 54.000 -0.016 0.000 0.879 116 D CB 0.264 41.057 40.800 -0.011 0.000 0.921 116 D HN 0.407 nan 8.370 nan 0.000 0.510 117 Q N 0.243 120.036 119.800 -0.011 0.000 2.403 117 Q HA 0.007 4.347 4.340 0.000 0.000 0.203 117 Q C 0.020 176.017 176.000 -0.005 0.000 0.932 117 Q CA 0.237 56.037 55.803 -0.006 0.000 0.945 117 Q CB -0.024 28.712 28.738 -0.003 0.000 1.045 117 Q HN 0.277 nan 8.270 nan 0.000 0.511 118 N N -0.575 118.118 118.700 -0.012 0.000 2.901 118 N HA -0.166 4.575 4.740 0.000 0.000 0.248 118 N C -0.880 174.630 175.510 -0.000 0.000 1.044 118 N CA 0.187 53.231 53.050 -0.010 0.000 0.847 118 N CB -1.089 37.398 38.487 -0.001 0.000 1.127 118 N HN 0.256 nan 8.380 nan 0.000 0.562 119 I N 1.639 122.208 120.570 -0.003 0.000 2.556 119 I HA -0.015 4.156 4.170 0.000 0.000 0.284 119 I C 1.284 177.413 176.117 0.020 0.000 1.114 119 I CA -0.134 61.175 61.300 0.016 0.000 1.418 119 I CB 0.325 38.326 38.000 0.001 0.000 1.394 119 I HN 0.173 nan 8.210 nan 0.000 0.552 120 H N 9.380 128.432 119.070 -0.029 0.000 3.004 120 H HA 0.039 4.596 4.556 0.000 0.000 0.316 120 H C -1.524 173.779 175.328 -0.042 0.000 1.014 120 H CA -1.267 54.764 56.048 -0.029 0.000 1.454 120 H CB 1.318 31.067 29.762 -0.021 0.000 1.472 120 H HN 0.389 nan 8.280 nan 0.000 0.571 121 P HA -0.169 nan 4.420 nan 0.000 0.220 121 P C 1.515 178.856 177.300 0.068 0.000 1.144 121 P CA 0.987 64.044 63.100 -0.072 0.000 0.800 121 P CB 0.337 31.952 31.700 -0.141 0.000 0.772 122 S N -0.954 114.950 115.700 0.339 0.000 2.383 122 S HA -0.067 4.403 4.470 0.000 0.000 0.227 122 S C 1.862 176.517 174.600 0.091 0.000 1.026 122 S CA 0.628 58.959 58.200 0.218 0.000 0.981 122 S CB -0.535 62.773 63.200 0.180 0.000 0.818 122 S HN -0.117 nan 8.310 nan 0.000 0.472 123 I N 1.669 122.295 120.570 0.093 0.000 2.233 123 I HA -0.052 4.118 4.170 0.000 0.000 0.243 123 I C 2.200 178.310 176.117 -0.012 0.000 1.093 123 I CA 1.011 62.327 61.300 0.026 0.000 1.380 123 I CB -1.386 36.631 38.000 0.028 0.000 1.067 123 I HN 0.331 nan 8.210 nan 0.000 0.413 124 I N 0.556 121.092 120.570 -0.056 0.000 2.163 124 I HA -0.319 3.852 4.170 0.000 0.000 0.243 124 I C 2.567 178.551 176.117 -0.221 0.000 1.085 124 I CA 1.603 62.786 61.300 -0.195 0.000 1.347 124 I CB -0.668 37.163 38.000 -0.281 0.000 1.044 124 I HN 0.196 nan 8.210 nan 0.000 0.408 125 T N 0.379 114.868 114.554 -0.109 0.000 2.720 125 T HA -0.246 4.105 4.350 0.000 0.000 0.268 125 T C 1.975 176.714 174.700 0.065 0.000 1.037 125 T CA 1.636 63.732 62.100 -0.007 0.000 1.144 125 T CB -0.147 68.735 68.868 0.023 0.000 0.864 125 T HN 0.298 nan 8.240 nan 0.000 0.444 126 K N 0.131 120.555 120.400 0.041 0.000 2.057 126 K HA -0.048 4.272 4.320 0.000 0.000 0.206 126 K C 2.463 179.102 176.600 0.065 0.000 1.050 126 K CA 1.354 57.670 56.287 0.047 0.000 0.935 126 K CB -0.511 32.004 32.500 0.024 0.000 0.715 126 K HN 0.348 nan 8.250 nan 0.000 0.439 127 G N -0.093 108.746 108.800 0.065 0.000 2.418 127 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 127 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 127 G C 1.348 176.365 174.900 0.195 0.000 1.158 127 G CA 0.743 45.902 45.100 0.098 0.000 0.771 127 G HN 0.388 nan 8.290 nan 0.000 0.545 128 Y N 0.822 121.141 120.300 0.032 0.000 2.242 128 Y HA -0.058 4.492 4.550 0.000 0.000 0.291 128 Y C 3.224 179.073 175.900 -0.085 0.000 1.137 128 Y CA 0.301 58.433 58.100 0.054 0.000 1.181 128 Y CB 0.099 38.699 38.460 0.233 0.000 0.989 128 Y HN 0.311 nan 8.280 nan 0.000 0.527 129 A N 0.098 123.002 122.820 0.141 0.000 1.930 129 A HA -0.146 4.174 4.320 0.000 0.000 0.217 129 A C 2.135 179.708 177.584 -0.018 0.000 1.175 129 A CA 1.134 53.204 52.037 0.055 0.000 0.627 129 A CB -0.879 18.162 19.000 0.068 0.000 0.815 129 A HN 0.456 nan 8.150 nan 0.000 0.443 130 L N -0.901 120.326 121.223 0.006 0.000 2.056 130 L HA -0.172 4.168 4.340 0.000 0.000 0.207 130 L C 3.121 179.978 176.870 -0.021 0.000 1.078 130 L CA 1.048 55.921 54.840 0.055 0.000 0.749 130 L CB -0.517 41.627 42.059 0.141 0.000 0.901 130 L HN 0.441 nan 8.230 nan 0.000 0.433 131 A N -0.018 122.677 122.820 -0.208 0.000 1.877 131 A HA -0.171 4.149 4.320 0.000 0.000 0.216 131 A C 2.529 179.697 177.584 -0.694 0.000 1.186 131 A CA 1.707 53.419 52.037 -0.541 0.000 0.620 131 A CB -0.767 17.558 19.000 -1.126 0.000 0.822 131 A HN 0.398 nan 8.150 nan 0.000 0.443 132 A N -0.009 122.390 122.820 -0.702 0.000 1.865 132 A HA -0.233 4.087 4.320 0.000 0.000 0.217 132 A C 1.921 179.424 177.584 -0.135 0.000 1.191 132 A CA 1.868 53.751 52.037 -0.257 0.000 0.623 132 A CB -0.701 18.285 19.000 -0.022 0.000 0.826 132 A HN 0.645 nan 8.150 nan 0.000 0.444 133 E N -0.766 119.359 120.200 -0.125 0.000 2.077 133 E HA -0.233 4.117 4.350 0.000 0.000 0.193 133 E C 2.109 178.622 176.600 -0.145 0.000 0.989 133 E CA 1.476 57.820 56.400 -0.094 0.000 0.800 133 E CB -0.127 29.535 29.700 -0.063 0.000 0.746 133 E HN 0.497 nan 8.360 nan 0.000 0.452 134 K N 1.226 121.482 120.400 -0.240 0.000 2.097 134 K HA -0.105 4.215 4.320 0.000 0.000 0.206 134 K C 1.847 178.309 176.600 -0.230 0.000 1.049 134 K CA 1.342 57.414 56.287 -0.357 0.000 0.933 134 K CB -0.383 31.680 32.500 -0.728 0.000 0.717 134 K HN 0.118 nan 8.250 nan 0.000 0.442 135 A N 0.499 123.218 122.820 -0.169 0.000 1.908 135 A HA -0.193 4.127 4.320 0.000 0.000 0.218 135 A C 2.020 179.577 177.584 -0.045 0.000 1.181 135 A CA 1.544 53.540 52.037 -0.069 0.000 0.627 135 A CB -0.531 18.480 19.000 0.017 0.000 0.818 135 A HN 0.368 nan 8.150 nan 0.000 0.445 136 Q N -0.141 119.630 119.800 -0.048 0.000 2.124 136 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 136 Q C 1.861 177.837 176.000 -0.040 0.000 0.977 136 Q CA 1.700 57.485 55.803 -0.030 0.000 0.850 136 Q CB -0.418 28.305 28.738 -0.024 0.000 0.901 136 Q HN 0.826 nan 8.270 nan 0.000 0.429 137 E N 0.243 120.402 120.200 -0.067 0.000 2.077 137 E HA -0.119 4.231 4.350 0.000 0.000 0.193 137 E C 2.131 178.699 176.600 -0.054 0.000 0.989 137 E CA 0.746 57.107 56.400 -0.065 0.000 0.800 137 E CB -0.102 29.539 29.700 -0.097 0.000 0.746 137 E HN 0.312 nan 8.360 nan 0.000 0.452 138 I N 1.017 121.548 120.570 -0.065 0.000 2.226 138 I HA -0.285 3.885 4.170 0.000 0.000 0.245 138 I C 2.354 178.460 176.117 -0.017 0.000 1.100 138 I CA 0.986 62.261 61.300 -0.042 0.000 1.374 138 I CB -0.229 37.744 38.000 -0.045 0.000 1.057 138 I HN 0.111 nan 8.210 nan 0.000 0.413 139 L N 0.270 121.485 121.223 -0.014 0.000 2.046 139 L HA -0.243 4.097 4.340 0.000 0.000 0.208 139 L C 2.130 179.000 176.870 -0.001 0.000 1.077 139 L CA 1.287 56.127 54.840 -0.001 0.000 0.747 139 L CB -0.707 41.353 42.059 0.002 0.000 0.896 139 L HN 0.254 nan 8.230 nan 0.000 0.432 140 D N -0.414 119.981 120.400 -0.007 0.000 2.178 140 D HA -0.210 4.430 4.640 0.000 0.000 0.201 140 D C 2.050 178.348 176.300 -0.003 0.000 0.980 140 D CA 1.049 55.046 54.000 -0.005 0.000 0.842 140 D CB 0.040 40.835 40.800 -0.009 0.000 0.948 140 D HN 0.407 nan 8.370 nan 0.000 0.472 141 E N 0.485 120.680 120.200 -0.007 0.000 2.076 141 E HA -0.094 4.256 4.350 0.000 0.000 0.190 141 E C 2.230 178.831 176.600 0.003 0.000 0.979 141 E CA 0.510 56.907 56.400 -0.004 0.000 0.807 141 E CB 0.043 29.737 29.700 -0.010 0.000 0.761 141 E HN 0.403 nan 8.360 nan 0.000 0.454 142 I N -1.278 119.296 120.570 0.007 0.000 3.251 142 I HA 0.231 4.401 4.170 0.000 0.000 0.277 142 I C 0.955 177.081 176.117 0.015 0.000 1.268 142 I CA -0.077 61.232 61.300 0.015 0.000 1.449 142 I CB -0.247 37.769 38.000 0.027 0.000 1.083 142 I HN -0.110 nan 8.210 nan 0.000 0.464 143 A N 2.523 125.350 122.820 0.012 0.000 2.567 143 A HA 0.279 4.599 4.320 0.000 0.000 0.240 143 A C 0.162 177.753 177.584 0.012 0.000 1.053 143 A CA 0.123 52.168 52.037 0.012 0.000 0.755 143 A CB -0.391 18.615 19.000 0.010 0.000 0.978 143 A HN 0.467 nan 8.150 nan 0.000 0.507 144 I N 4.349 124.927 120.570 0.013 0.000 2.322 144 I HA 0.136 4.306 4.170 0.000 0.000 0.292 144 I C 0.393 176.517 176.117 0.012 0.000 1.060 144 I CA -0.473 60.834 61.300 0.011 0.000 1.309 144 I CB 0.359 38.366 38.000 0.011 0.000 1.415 144 I HN 0.565 nan 8.210 nan 0.000 0.492 145 R N 5.205 125.712 120.500 0.012 0.000 2.489 145 R HA 0.397 4.737 4.340 0.000 0.000 0.287 145 R C -0.351 175.958 176.300 0.015 0.000 1.053 145 R CA -0.188 55.920 56.100 0.014 0.000 1.036 145 R CB 1.219 31.528 30.300 0.014 0.000 0.966 145 R HN 0.413 nan 8.270 nan 0.000 0.432 146 V N 1.370 121.294 119.914 0.018 0.000 3.160 146 V HA 0.196 4.316 4.120 0.000 0.000 0.310 146 V C -0.889 175.220 176.094 0.025 0.000 1.181 146 V CA -0.938 61.372 62.300 0.017 0.000 1.047 146 V CB 2.885 34.715 31.823 0.012 0.000 1.068 146 V HN 0.692 nan 8.190 nan 0.000 0.441 147 D N 3.522 123.937 120.400 0.024 0.000 2.358 147 D HA 0.303 4.943 4.640 0.000 0.000 0.258 147 D C -1.711 174.610 176.300 0.035 0.000 1.223 147 D CA -0.934 53.088 54.000 0.037 0.000 0.886 147 D CB 1.761 42.580 40.800 0.032 0.000 1.120 147 D HN 0.308 nan 8.370 nan 0.000 0.482 148 P HA -0.193 nan 4.420 nan 0.000 0.218 148 P C 0.276 177.522 177.300 -0.091 0.000 1.152 148 P CA 1.216 64.347 63.100 0.052 0.000 0.857 148 P CB 0.143 31.985 31.700 0.237 0.000 0.787 149 D N -3.040 117.320 120.400 -0.067 0.000 2.462 149 D HA 0.025 4.665 4.640 0.000 0.000 0.221 149 D C -0.093 176.169 176.300 -0.064 0.000 1.173 149 D CA -0.306 53.599 54.000 -0.158 0.000 0.831 149 D CB -1.000 39.703 40.800 -0.163 0.000 1.001 149 D HN 0.027 nan 8.370 nan 0.000 0.499 150 D N 1.770 122.152 120.400 -0.029 0.000 2.402 150 D HA -0.083 4.557 4.640 0.000 0.000 0.268 150 D C 1.156 177.441 176.300 -0.024 0.000 1.294 150 D CA 0.232 54.224 54.000 -0.014 0.000 0.945 150 D CB 0.783 41.581 40.800 -0.003 0.000 1.112 150 D HN 0.232 nan 8.370 nan 0.000 0.517 151 E N 3.069 123.257 120.200 -0.021 0.000 2.058 151 E HA -0.271 4.079 4.350 0.000 0.000 0.194 151 E C 1.426 178.018 176.600 -0.013 0.000 0.997 151 E CA 1.177 57.565 56.400 -0.020 0.000 0.801 151 E CB 0.118 29.810 29.700 -0.013 0.000 0.746 151 E HN 0.744 nan 8.360 nan 0.000 0.450 152 E N -0.352 119.844 120.200 -0.007 0.000 2.058 152 E HA -0.224 4.126 4.350 0.000 0.000 0.194 152 E C 2.071 178.669 176.600 -0.004 0.000 0.997 152 E CA 2.213 58.611 56.400 -0.004 0.000 0.801 152 E CB -0.149 29.550 29.700 -0.001 0.000 0.746 152 E HN 0.417 nan 8.360 nan 0.000 0.450 153 T N -0.717 113.834 114.554 -0.005 0.000 2.777 153 T HA -0.132 4.219 4.350 0.000 0.000 0.266 153 T C 1.934 176.630 174.700 -0.006 0.000 1.040 153 T CA 0.857 62.955 62.100 -0.003 0.000 1.141 153 T CB -0.303 68.564 68.868 -0.002 0.000 0.868 153 T HN 0.058 nan 8.240 nan 0.000 0.444 154 L N 0.358 121.572 121.223 -0.015 0.000 2.079 154 L HA 0.066 4.407 4.340 0.000 0.000 0.210 154 L C 2.462 179.327 176.870 -0.008 0.000 1.081 154 L CA 1.120 55.948 54.840 -0.019 0.000 0.752 154 L CB -1.176 40.861 42.059 -0.037 0.000 0.896 154 L HN 0.252 nan 8.230 nan 0.000 0.433 155 L N -0.729 120.491 121.223 -0.005 0.000 2.056 155 L HA -0.180 4.160 4.340 0.000 0.000 0.207 155 L C 2.401 179.274 176.870 0.005 0.000 1.078 155 L CA 1.593 56.434 54.840 0.001 0.000 0.749 155 L CB -0.990 41.069 42.059 0.001 0.000 0.901 155 L HN 0.284 nan 8.230 nan 0.000 0.433 156 K N -0.929 119.473 120.400 0.004 0.000 2.097 156 K HA -0.122 4.198 4.320 0.000 0.000 0.206 156 K C 1.985 178.592 176.600 0.011 0.000 1.049 156 K CA 0.809 57.100 56.287 0.008 0.000 0.933 156 K CB -0.022 32.482 32.500 0.008 0.000 0.717 156 K HN 0.158 nan 8.250 nan 0.000 0.442 157 I N 1.286 121.861 120.570 0.008 0.000 2.142 157 I HA -0.230 3.940 4.170 0.000 0.000 0.240 157 I C 2.513 178.638 176.117 0.013 0.000 1.078 157 I CA 1.354 62.660 61.300 0.010 0.000 1.343 157 I CB -1.314 36.689 38.000 0.005 0.000 1.046 157 I HN 0.108 nan 8.210 nan 0.000 0.405 158 A N 0.906 123.734 122.820 0.013 0.000 1.858 158 A HA -0.147 4.173 4.320 0.000 0.000 0.216 158 A C 2.558 180.155 177.584 0.021 0.000 1.190 158 A CA 2.181 54.229 52.037 0.018 0.000 0.617 158 A CB -0.949 18.063 19.000 0.020 0.000 0.827 158 A HN 0.424 nan 8.150 nan 0.000 0.443 159 A N -1.158 121.674 122.820 0.020 0.000 1.978 159 A HA -0.106 4.214 4.320 0.000 0.000 0.220 159 A C 2.272 179.873 177.584 0.028 0.000 1.170 159 A CA 2.354 54.404 52.037 0.022 0.000 0.636 159 A CB -1.226 17.783 19.000 0.015 0.000 0.810 159 A HN 0.451 nan 8.150 nan 0.000 0.448 160 T N 0.332 114.902 114.554 0.027 0.000 2.777 160 T HA -0.128 4.222 4.350 0.000 0.000 0.266 160 T C 2.357 177.076 174.700 0.032 0.000 1.040 160 T CA 1.892 64.012 62.100 0.034 0.000 1.141 160 T CB -0.370 68.516 68.868 0.030 0.000 0.868 160 T HN 0.815 nan 8.240 nan 0.000 0.444 161 S N 1.387 117.101 115.700 0.024 0.000 2.406 161 S HA 0.038 4.508 4.470 0.000 0.000 0.228 161 S C 2.044 176.656 174.600 0.020 0.000 1.020 161 S CA 0.596 58.807 58.200 0.018 0.000 0.965 161 S CB -0.717 62.491 63.200 0.014 0.000 0.798 161 S HN 0.505 nan 8.310 nan 0.000 0.488 162 I N 1.673 122.258 120.570 0.024 0.000 2.546 162 I HA -0.044 4.126 4.170 0.000 0.000 0.255 162 I C 1.734 177.872 176.117 0.036 0.000 1.163 162 I CA 0.574 61.889 61.300 0.026 0.000 1.457 162 I CB -0.657 37.361 38.000 0.030 0.000 1.092 162 I HN 0.302 nan 8.210 nan 0.000 0.434 163 T N 0.128 114.711 114.554 0.047 0.000 2.903 163 T HA 0.255 4.605 4.350 0.000 0.000 0.314 163 T C 1.110 175.846 174.700 0.060 0.000 1.078 163 T CA 0.890 63.033 62.100 0.072 0.000 1.114 163 T CB 0.698 69.634 68.868 0.112 0.000 0.987 163 T HN 0.669 nan 8.240 nan 0.000 0.548 164 G N 2.654 111.496 108.800 0.070 0.000 2.143 164 G HA2 -0.195 3.766 3.960 0.000 0.000 0.249 164 G HA3 -0.195 3.766 3.960 0.000 0.000 0.249 164 G C 0.075 174.989 174.900 0.023 0.000 0.981 164 G CA 0.664 45.787 45.100 0.037 0.000 0.665 164 G HN 0.814 nan 8.290 nan 0.000 0.528 165 K N -1.221 119.196 120.400 0.029 0.000 2.346 165 K HA 0.481 4.801 4.320 0.000 0.000 0.238 165 K C 1.003 177.620 176.600 0.028 0.000 1.039 165 K CA -0.468 55.831 56.287 0.021 0.000 0.861 165 K CB 0.931 33.441 32.500 0.016 0.000 1.278 165 K HN 0.011 nan 8.250 nan 0.000 0.460 166 N N 0.534 119.249 118.700 0.025 0.000 2.289 166 N HA -0.136 4.604 4.740 0.000 0.000 0.184 166 N C 0.782 176.325 175.510 0.055 0.000 1.016 166 N CA 1.352 54.422 53.050 0.034 0.000 0.872 166 N CB 0.131 38.636 38.487 0.030 0.000 0.973 166 N HN 0.571 nan 8.380 nan 0.000 0.433 167 A N 0.054 122.911 122.820 0.061 0.000 2.460 167 A HA 0.109 4.429 4.320 0.000 0.000 0.258 167 A C 1.439 179.084 177.584 0.102 0.000 1.300 167 A CA -0.181 51.922 52.037 0.111 0.000 0.913 167 A CB -0.472 18.581 19.000 0.090 0.000 1.031 167 A HN 0.606 nan 8.150 nan 0.000 0.512 168 E N 0.391 120.623 120.200 0.052 0.000 2.209 168 E HA -0.193 4.157 4.350 0.000 0.000 0.196 168 E C 1.545 178.130 176.600 -0.026 0.000 0.993 168 E CA 1.537 57.954 56.400 0.028 0.000 0.819 168 E CB -0.584 29.138 29.700 0.037 0.000 0.745 168 E HN 0.479 nan 8.360 nan 0.000 0.477 169 S N 1.029 116.676 115.700 -0.088 0.000 2.387 169 S HA -0.192 4.278 4.470 0.000 0.000 0.230 169 S C 0.833 175.187 174.600 -0.410 0.000 1.035 169 S CA 1.715 59.747 58.200 -0.279 0.000 1.014 169 S CB -0.463 62.489 63.200 -0.413 0.000 0.836 169 S HN 0.542 nan 8.310 nan 0.000 0.466 170 H N 1.192 120.265 119.070 0.006 0.000 2.503 170 H HA 0.290 4.846 4.556 0.000 0.000 0.296 170 H C 1.458 176.790 175.328 0.007 0.000 1.097 170 H CA -0.217 55.835 56.048 0.006 0.000 1.055 170 H CB 0.004 29.771 29.762 0.010 0.000 1.580 170 H HN 0.522 nan 8.280 nan 0.000 0.546 171 K N 0.596 121.031 120.400 0.058 0.000 2.152 171 K HA -0.214 4.106 4.320 0.000 0.000 0.206 171 K C 1.709 178.335 176.600 0.043 0.000 1.048 171 K CA 1.713 58.029 56.287 0.048 0.000 0.933 171 K CB 0.261 32.775 32.500 0.023 0.000 0.721 171 K HN 0.405 nan 8.250 nan 0.000 0.447 172 E N 1.029 121.249 120.200 0.034 0.000 2.017 172 E HA -0.224 4.126 4.350 0.000 0.000 0.193 172 E C 2.070 178.696 176.600 0.043 0.000 0.997 172 E CA 1.199 57.616 56.400 0.028 0.000 0.804 172 E CB -0.103 29.608 29.700 0.017 0.000 0.757 172 E HN 0.321 nan 8.360 nan 0.000 0.448 173 L N 1.141 122.403 121.223 0.066 0.000 1.970 173 L HA -0.203 4.137 4.340 0.000 0.000 0.212 173 L C 2.277 179.182 176.870 0.058 0.000 1.071 173 L CA 1.789 56.667 54.840 0.064 0.000 0.751 173 L CB -0.684 41.424 42.059 0.082 0.000 0.889 173 L HN 0.265 nan 8.230 nan 0.000 0.432 174 L N -0.380 120.885 121.223 0.070 0.000 2.079 174 L HA -0.200 4.140 4.340 0.000 0.000 0.210 174 L C 2.690 179.592 176.870 0.054 0.000 1.081 174 L CA 1.215 56.092 54.840 0.061 0.000 0.752 174 L CB -1.118 40.979 42.059 0.063 0.000 0.896 174 L HN 0.449 nan 8.230 nan 0.000 0.433 175 A N -0.051 122.797 122.820 0.045 0.000 1.930 175 A HA -0.218 4.103 4.320 0.000 0.000 0.217 175 A C 2.443 180.046 177.584 0.032 0.000 1.175 175 A CA 1.686 53.744 52.037 0.035 0.000 0.627 175 A CB -0.371 18.645 19.000 0.027 0.000 0.815 175 A HN 0.322 nan 8.150 nan 0.000 0.443 176 K N -0.185 120.234 120.400 0.032 0.000 2.057 176 K HA -0.039 4.281 4.320 0.000 0.000 0.206 176 K C 1.854 178.471 176.600 0.028 0.000 1.050 176 K CA 1.201 57.503 56.287 0.025 0.000 0.935 176 K CB -0.281 32.234 32.500 0.025 0.000 0.715 176 K HN 0.502 nan 8.250 nan 0.000 0.439 177 L N 0.389 121.636 121.223 0.040 0.000 2.027 177 L HA -0.146 4.194 4.340 0.000 0.000 0.206 177 L C 2.679 179.580 176.870 0.050 0.000 1.074 177 L CA 1.227 56.094 54.840 0.046 0.000 0.745 177 L CB -0.680 41.417 42.059 0.064 0.000 0.898 177 L HN 0.247 nan 8.230 nan 0.000 0.433 178 A N 0.036 122.895 122.820 0.065 0.000 1.865 178 A HA -0.167 4.153 4.320 0.000 0.000 0.217 178 A C 2.365 179.969 177.584 0.034 0.000 1.191 178 A CA 1.987 54.067 52.037 0.072 0.000 0.623 178 A CB -0.966 18.079 19.000 0.076 0.000 0.826 178 A HN 0.172 nan 8.150 nan 0.000 0.444 179 V N -0.008 119.918 119.914 0.019 0.000 2.287 179 V HA -0.290 3.830 4.120 0.000 0.000 0.248 179 V C 2.551 178.638 176.094 -0.012 0.000 1.053 179 V CA 2.420 64.718 62.300 -0.003 0.000 1.027 179 V CB -0.730 31.090 31.823 -0.005 0.000 0.646 179 V HN 0.739 nan 8.190 nan 0.000 0.447 180 E N -0.167 120.031 120.200 -0.002 0.000 2.077 180 E HA -0.223 4.127 4.350 0.000 0.000 0.193 180 E C 2.285 178.877 176.600 -0.012 0.000 0.989 180 E CA 1.303 57.700 56.400 -0.006 0.000 0.800 180 E CB -0.206 29.497 29.700 0.004 0.000 0.746 180 E HN 0.576 nan 8.360 nan 0.000 0.452 181 A N 0.454 123.268 122.820 -0.011 0.000 1.865 181 A HA -0.170 4.151 4.320 0.000 0.000 0.217 181 A C 2.413 179.976 177.584 -0.035 0.000 1.191 181 A CA 1.653 53.672 52.037 -0.030 0.000 0.623 181 A CB -0.800 18.174 19.000 -0.043 0.000 0.826 181 A HN 0.215 nan 8.150 nan 0.000 0.444 182 V N 0.036 119.933 119.914 -0.028 0.000 2.295 182 V HA -0.281 3.839 4.120 0.000 0.000 0.246 182 V C 2.482 178.546 176.094 -0.050 0.000 1.049 182 V CA 2.368 64.648 62.300 -0.035 0.000 1.024 182 V CB -0.738 31.067 31.823 -0.032 0.000 0.648 182 V HN 0.537 nan 8.190 nan 0.000 0.447 183 K N -0.373 119.990 120.400 -0.063 0.000 2.020 183 K HA -0.318 4.002 4.320 0.000 0.000 0.212 183 K C 2.341 178.923 176.600 -0.030 0.000 1.050 183 K CA 2.189 58.428 56.287 -0.079 0.000 0.929 183 K CB -0.244 32.216 32.500 -0.066 0.000 0.714 183 K HN 0.360 nan 8.250 nan 0.000 0.443 184 Q N 0.670 120.459 119.800 -0.018 0.000 2.061 184 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 184 Q C 1.763 177.766 176.000 0.004 0.000 0.984 184 Q CA 1.969 57.771 55.803 -0.003 0.000 0.846 184 Q CB -0.055 28.678 28.738 -0.009 0.000 0.902 184 Q HN 0.312 nan 8.270 nan 0.000 0.421 185 V N -2.231 117.679 119.914 -0.007 0.000 3.649 185 V HA 0.488 4.608 4.120 0.000 0.000 0.275 185 V C 0.792 176.900 176.094 0.023 0.000 1.281 185 V CA 0.213 62.512 62.300 -0.002 0.000 1.143 185 V CB -1.047 30.762 31.823 -0.024 0.000 0.892 185 V HN 0.314 nan 8.190 nan 0.000 0.441 186 A N 0.950 123.791 122.820 0.036 0.000 2.498 186 A HA 0.391 4.711 4.320 0.000 0.000 0.239 186 A C 0.214 177.896 177.584 0.162 0.000 1.068 186 A CA 0.055 52.148 52.037 0.093 0.000 0.766 186 A CB -0.146 18.884 19.000 0.050 0.000 1.003 186 A HN 0.710 nan 8.150 nan 0.000 0.497 187 E N 1.110 121.412 120.200 0.170 0.000 2.165 187 E HA 0.277 4.627 4.350 0.000 0.000 0.266 187 E C -0.660 175.980 176.600 0.068 0.000 0.889 187 E CA -0.589 55.876 56.400 0.108 0.000 0.756 187 E CB 1.743 31.473 29.700 0.050 0.000 1.131 187 E HN 0.596 nan 8.360 nan 0.000 0.411 188 K N 3.690 124.058 120.400 -0.054 0.000 2.248 188 K HA 0.150 4.470 4.320 0.000 0.000 0.281 188 K C 0.528 177.029 176.600 -0.166 0.000 1.054 188 K CA -0.158 55.946 56.287 -0.305 0.000 0.903 188 K CB 0.620 32.836 32.500 -0.474 0.000 1.077 188 K HN 0.485 nan 8.250 nan 0.000 0.474 189 K N 1.754 122.064 120.400 -0.151 0.000 2.329 189 K HA 0.066 4.386 4.320 0.000 0.000 0.198 189 K C -0.646 175.898 176.600 -0.093 0.000 1.085 189 K CA 0.143 56.377 56.287 -0.089 0.000 0.961 189 K CB 0.316 32.783 32.500 -0.054 0.000 0.971 189 K HN 0.553 nan 8.250 nan 0.000 0.502 190 D N -0.690 119.638 120.400 -0.120 0.000 2.914 190 D HA 0.156 4.796 4.640 0.000 0.000 0.236 190 D C 0.512 176.745 176.300 -0.112 0.000 1.405 190 D CA -0.056 53.885 54.000 -0.097 0.000 0.900 190 D CB 0.163 40.928 40.800 -0.059 0.000 1.518 190 D HN 0.254 nan 8.370 nan 0.000 0.548 191 G N 0.877 109.580 108.800 -0.161 0.000 2.270 191 G HA2 -0.325 3.635 3.960 0.000 0.000 0.268 191 G HA3 -0.325 3.635 3.960 0.000 0.000 0.268 191 G C 0.145 174.952 174.900 -0.155 0.000 0.982 191 G CA 0.529 45.543 45.100 -0.143 0.000 0.628 191 G HN 0.552 nan 8.290 nan 0.000 0.544 192 K N 0.139 120.440 120.400 -0.165 0.000 2.323 192 K HA 0.570 4.891 4.320 0.000 0.000 0.259 192 K C -0.659 175.867 176.600 -0.123 0.000 0.947 192 K CA -0.771 55.469 56.287 -0.078 0.000 0.819 192 K CB 1.233 33.723 32.500 -0.017 0.000 1.109 192 K HN 0.220 nan 8.250 nan 0.000 0.429 193 Y N 0.247 120.548 120.300 0.003 0.000 2.307 193 Y HA 0.391 4.941 4.550 0.000 0.000 0.324 193 Y C 0.510 176.411 175.900 0.002 0.000 1.238 193 Y CA -0.580 57.521 58.100 0.002 0.000 1.280 193 Y CB 1.423 39.885 38.460 0.003 0.000 1.248 193 Y HN 0.173 nan 8.280 nan 0.000 0.508 194 V N 3.587 123.603 119.914 0.170 0.000 2.638 194 V HA 0.687 4.807 4.120 0.000 0.000 0.306 194 V C -1.559 174.588 176.094 0.089 0.000 1.052 194 V CA -0.696 61.661 62.300 0.096 0.000 0.885 194 V CB 1.758 33.612 31.823 0.052 0.000 0.999 194 V HN 0.526 nan 8.190 nan 0.000 0.424 195 V N 5.514 125.464 119.914 0.060 0.000 2.444 195 V HA 0.490 4.610 4.120 0.000 0.000 0.294 195 V C -0.735 175.374 176.094 0.024 0.000 1.022 195 V CA -0.581 61.743 62.300 0.039 0.000 0.850 195 V CB 1.795 33.634 31.823 0.026 0.000 0.992 195 V HN 0.922 nan 8.190 nan 0.000 0.426 196 D N 4.126 124.535 120.400 0.015 0.000 2.443 196 D HA 0.327 4.967 4.640 0.000 0.000 0.221 196 D C 1.002 177.300 176.300 -0.005 0.000 1.097 196 D CA -0.277 53.726 54.000 0.006 0.000 0.865 196 D CB 1.401 42.202 40.800 0.002 0.000 1.034 196 D HN 0.443 nan 8.370 nan 0.000 0.511 197 L N 2.417 123.642 121.223 0.002 0.000 2.349 197 L HA -0.123 4.217 4.340 0.000 0.000 0.220 197 L C 1.299 178.154 176.870 -0.026 0.000 1.130 197 L CA 0.688 55.527 54.840 -0.003 0.000 0.791 197 L CB -0.060 42.018 42.059 0.031 0.000 0.918 197 L HN 0.375 nan 8.230 nan 0.000 0.444 198 D N 0.084 120.471 120.400 -0.021 0.000 2.350 198 D HA -0.114 4.526 4.640 0.000 0.000 0.216 198 D C 1.457 177.720 176.300 -0.062 0.000 0.968 198 D CA 0.733 54.713 54.000 -0.033 0.000 0.894 198 D CB -0.066 40.721 40.800 -0.020 0.000 0.909 198 D HN 0.374 nan 8.370 nan 0.000 0.520 199 N N 0.188 118.849 118.700 -0.064 0.000 2.398 199 N HA 0.065 4.805 4.740 0.000 0.000 0.188 199 N C 0.262 175.699 175.510 -0.122 0.000 1.122 199 N CA 0.143 53.146 53.050 -0.078 0.000 0.866 199 N CB 1.105 39.560 38.487 -0.053 0.000 0.970 199 N HN 0.269 nan 8.380 nan 0.000 0.462 200 I N 1.177 121.646 120.570 -0.170 0.000 2.354 200 I HA 0.160 4.330 4.170 0.000 0.000 0.286 200 I C 0.182 176.036 176.117 -0.439 0.000 1.007 200 I CA -0.641 60.482 61.300 -0.294 0.000 1.167 200 I CB 1.444 39.251 38.000 -0.321 0.000 1.320 200 I HN -0.239 nan 8.210 nan 0.000 0.458 201 K N 6.587 126.745 120.400 -0.404 0.000 2.130 201 K HA 0.514 4.834 4.320 0.000 0.000 0.268 201 K C -1.423 174.874 176.600 -0.505 0.000 0.983 201 K CA -0.346 55.724 56.287 -0.362 0.000 0.893 201 K CB 1.018 33.399 32.500 -0.198 0.000 1.066 201 K HN 0.328 nan 8.250 nan 0.000 0.450 202 F N 2.659 122.588 119.950 -0.035 0.000 2.375 202 F HA 0.228 4.755 4.527 0.000 0.000 0.361 202 F C -0.044 175.732 175.800 -0.041 0.000 1.117 202 F CA -0.801 57.180 58.000 -0.031 0.000 1.037 202 F CB 1.694 40.680 39.000 -0.023 0.000 1.192 202 F HN 0.529 nan 8.300 nan 0.000 0.452 203 E N 4.982 125.246 120.200 0.107 0.000 2.171 203 E HA 0.415 4.765 4.350 0.000 0.000 0.271 203 E C -1.311 175.318 176.600 0.049 0.000 0.916 203 E CA -0.858 55.562 56.400 0.032 0.000 0.774 203 E CB 1.075 30.745 29.700 -0.050 0.000 1.128 203 E HN 0.557 nan 8.360 nan 0.000 0.403 204 K N 2.919 123.337 120.400 0.030 0.000 2.427 204 K HA 0.631 4.951 4.320 0.000 0.000 0.252 204 K C -0.829 175.777 176.600 0.010 0.000 0.931 204 K CA -1.177 55.124 56.287 0.024 0.000 0.793 204 K CB 1.784 34.294 32.500 0.016 0.000 1.211 204 K HN 0.078 nan 8.250 nan 0.000 0.426 205 K N 1.835 122.245 120.400 0.016 0.000 2.541 205 K HA 0.385 4.705 4.320 0.000 0.000 0.250 205 K C -0.922 175.686 176.600 0.014 0.000 0.950 205 K CA -0.537 55.760 56.287 0.016 0.000 0.805 205 K CB 2.163 34.683 32.500 0.033 0.000 1.166 205 K HN 0.918 nan 8.250 nan 0.000 0.430 206 A N 1.405 124.228 122.820 0.006 0.000 2.483 206 A HA 0.634 4.954 4.320 0.000 0.000 0.238 206 A C 0.502 178.093 177.584 0.012 0.000 1.070 206 A CA 1.024 53.064 52.037 0.005 0.000 0.770 206 A CB 0.066 19.067 19.000 0.001 0.000 1.008 206 A HN 0.825 nan 8.150 nan 0.000 0.497 207 G N 0.722 109.529 108.800 0.011 0.000 2.348 207 G HA2 0.464 4.424 3.960 0.000 0.000 0.606 207 G HA3 0.464 4.424 3.960 0.000 0.000 0.606 207 G C -0.493 174.412 174.900 0.008 0.000 1.466 207 G CA -0.041 45.067 45.100 0.013 0.000 0.950 207 G HN 1.355 nan 8.290 nan 0.000 0.657 208 E N -1.717 118.487 120.200 0.007 0.000 3.454 208 E HA -0.115 4.235 4.350 0.000 0.000 0.262 208 E C 0.788 177.385 176.600 -0.005 0.000 1.466 208 E CA 1.772 58.173 56.400 0.002 0.000 2.118 208 E CB -1.334 28.365 29.700 -0.001 0.000 2.041 208 E HN 2.059 nan 8.360 nan 0.000 0.490 209 G N -1.428 107.359 108.800 -0.022 0.000 2.730 209 G HA2 0.494 4.454 3.960 0.000 0.000 0.289 209 G HA3 0.494 4.454 3.960 0.000 0.000 0.289 209 G C 0.738 175.576 174.900 -0.105 0.000 1.341 209 G CA -0.086 44.989 45.100 -0.042 0.000 0.932 209 G HN 0.265 nan 8.290 nan 0.000 0.481 210 V N 0.300 120.104 119.914 -0.182 0.000 2.568 210 V HA -0.114 4.006 4.120 0.000 0.000 0.253 210 V C 2.661 178.513 176.094 -0.404 0.000 1.072 210 V CA 1.866 63.995 62.300 -0.285 0.000 1.084 210 V CB -0.274 31.347 31.823 -0.338 0.000 0.676 210 V HN 0.666 nan 8.190 nan 0.000 0.469 211 E N 0.302 120.206 120.200 -0.492 0.000 2.209 211 E HA -0.209 4.141 4.350 0.000 0.000 0.196 211 E C 1.956 178.491 176.600 -0.108 0.000 0.993 211 E CA 0.945 57.174 56.400 -0.284 0.000 0.819 211 E CB -0.035 29.618 29.700 -0.078 0.000 0.745 211 E HN 0.641 nan 8.360 nan 0.000 0.477 212 E N 0.034 120.183 120.200 -0.085 0.000 2.502 212 E HA 0.058 4.408 4.350 0.000 0.000 0.194 212 E C 0.083 176.674 176.600 -0.015 0.000 1.062 212 E CA -0.061 56.320 56.400 -0.033 0.000 0.867 212 E CB 0.221 29.910 29.700 -0.018 0.000 0.888 212 E HN -0.064 nan 8.360 nan 0.000 0.510 213 S N 1.526 117.207 115.700 -0.032 0.000 2.568 213 S HA 0.178 4.649 4.470 0.000 0.000 0.282 213 S C 0.304 174.918 174.600 0.024 0.000 1.338 213 S CA -0.132 58.070 58.200 0.003 0.000 1.045 213 S CB 0.442 63.637 63.200 -0.007 0.000 0.873 213 S HN 0.300 nan 8.310 nan 0.000 0.516 214 E N 0.989 121.219 120.200 0.049 0.000 2.445 214 E HA 0.549 4.900 4.350 0.000 0.000 0.279 214 E C -1.561 175.075 176.600 0.059 0.000 1.018 214 E CA -0.991 55.440 56.400 0.051 0.000 0.816 214 E CB 1.014 30.746 29.700 0.054 0.000 1.356 214 E HN 0.436 nan 8.360 nan 0.000 0.462 215 L N 1.951 123.202 121.223 0.048 0.000 2.296 215 L HA 0.507 4.847 4.340 0.000 0.000 0.286 215 L C -1.335 175.559 176.870 0.041 0.000 1.023 215 L CA -1.014 53.848 54.840 0.035 0.000 0.812 215 L CB 1.427 43.500 42.059 0.024 0.000 1.223 215 L HN 0.461 nan 8.230 nan 0.000 0.421 216 V N 5.715 125.652 119.914 0.039 0.000 2.370 216 V HA 0.360 4.481 4.120 0.000 0.000 0.279 216 V C 0.430 176.536 176.094 0.020 0.000 1.029 216 V CA -0.594 61.740 62.300 0.057 0.000 0.870 216 V CB 1.424 33.302 31.823 0.091 0.000 0.984 216 V HN 0.709 nan 8.190 nan 0.000 0.451 217 R N 4.149 124.664 120.500 0.027 0.000 4.164 217 R HA 0.500 4.840 4.340 0.000 0.000 0.195 217 R C 0.747 177.052 176.300 0.009 0.000 1.712 217 R CA 0.320 56.428 56.100 0.014 0.000 1.457 217 R CB 0.089 30.403 30.300 0.024 0.000 1.387 217 R HN 0.979 nan 8.270 nan 0.000 0.785 218 G N -0.605 108.189 108.800 -0.011 0.000 2.600 218 G HA2 0.155 4.115 3.960 0.000 0.000 0.103 218 G HA3 0.155 4.115 3.960 0.000 0.000 0.103 218 G C -1.471 173.390 174.900 -0.065 0.000 1.090 218 G CA -0.511 44.572 45.100 -0.030 0.000 1.090 218 G HN 0.083 nan 8.290 nan 0.000 0.500 219 V N -0.029 119.834 119.914 -0.085 0.000 2.925 219 V HA 0.721 4.842 4.120 0.000 0.000 0.311 219 V C -0.580 175.409 176.094 -0.175 0.000 1.104 219 V CA -0.746 61.471 62.300 -0.138 0.000 0.954 219 V CB 1.832 33.543 31.823 -0.187 0.000 1.022 219 V HN 0.738 nan 8.190 nan 0.000 0.427 220 V N 4.900 124.670 119.914 -0.239 0.000 2.409 220 V HA 0.557 4.677 4.120 0.000 0.000 0.291 220 V C -0.379 175.544 176.094 -0.285 0.000 1.020 220 V CA -0.281 61.772 62.300 -0.412 0.000 0.848 220 V CB 1.548 33.050 31.823 -0.535 0.000 0.990 220 V HN 0.677 nan 8.190 nan 0.000 0.430 221 I N 3.208 123.634 120.570 -0.240 0.000 2.474 221 I HA 0.382 4.552 4.170 0.000 0.000 0.294 221 I C -0.184 175.875 176.117 -0.097 0.000 1.005 221 I CA -0.547 60.676 61.300 -0.129 0.000 1.113 221 I CB 2.118 40.085 38.000 -0.055 0.000 1.289 221 I HN 0.476 nan 8.210 nan 0.000 0.436 222 D N 6.967 127.328 120.400 -0.064 0.000 2.608 222 D HA 0.173 4.813 4.640 0.000 0.000 0.224 222 D C -0.479 175.819 176.300 -0.003 0.000 1.123 222 D CA 0.292 54.270 54.000 -0.036 0.000 1.030 222 D CB 0.137 40.919 40.800 -0.030 0.000 1.093 222 D HN 0.282 nan 8.370 nan 0.000 0.497 223 K N 0.959 121.368 120.400 0.015 0.000 2.522 223 K HA 0.414 4.734 4.320 0.000 0.000 0.275 223 K C -0.265 176.360 176.600 0.043 0.000 1.006 223 K CA -0.657 55.652 56.287 0.037 0.000 0.890 223 K CB 1.997 34.537 32.500 0.067 0.000 1.475 223 K HN 0.190 nan 8.250 nan 0.000 0.441 224 E N 0.278 120.500 120.200 0.037 0.000 2.299 224 E HA 0.387 4.738 4.350 0.000 0.000 0.260 224 E C -0.691 175.923 176.600 0.023 0.000 0.944 224 E CA -1.118 55.302 56.400 0.032 0.000 0.815 224 E CB 2.074 31.788 29.700 0.022 0.000 1.252 224 E HN 0.079 nan 8.360 nan 0.000 0.418 225 V N 2.136 122.060 119.914 0.017 0.000 2.508 225 V HA -0.059 4.061 4.120 0.000 0.000 0.281 225 V C 1.268 177.370 176.094 0.014 0.000 1.041 225 V CA 0.312 62.613 62.300 0.001 0.000 1.016 225 V CB 1.284 33.109 31.823 0.003 0.000 0.984 225 V HN 0.621 nan 8.190 nan 0.000 0.478 226 V N 4.456 124.381 119.914 0.018 0.000 2.392 226 V HA -0.142 3.978 4.120 0.000 0.000 0.249 226 V C 0.972 177.103 176.094 0.063 0.000 1.059 226 V CA 1.801 64.123 62.300 0.037 0.000 1.051 226 V CB -0.296 31.553 31.823 0.043 0.000 0.658 226 V HN 0.936 nan 8.190 nan 0.000 0.455 227 H N -0.717 118.344 119.070 -0.015 0.000 2.489 227 H HA 0.344 4.900 4.556 0.000 0.000 0.343 227 H C -1.997 173.321 175.328 -0.017 0.000 1.086 227 H CA -1.990 54.051 56.048 -0.013 0.000 1.198 227 H CB 2.224 31.976 29.762 -0.017 0.000 1.490 227 H HN 0.069 nan 8.280 nan 0.000 0.504 228 P HA -0.098 nan 4.420 nan 0.000 0.218 228 P C 1.347 178.729 177.300 0.138 0.000 1.146 228 P CA 1.039 64.130 63.100 -0.015 0.000 0.813 228 P CB 0.330 31.946 31.700 -0.139 0.000 0.778 229 R N -1.545 119.208 120.500 0.422 0.000 2.276 229 R HA 0.196 4.536 4.340 0.000 0.000 0.196 229 R C 0.988 177.333 176.300 0.075 0.000 0.961 229 R CA 0.169 56.391 56.100 0.203 0.000 1.024 229 R CB -0.286 30.099 30.300 0.142 0.000 0.940 229 R HN 0.337 nan 8.270 nan 0.000 0.480 230 M N 1.191 120.849 119.600 0.096 0.000 2.232 230 M HA 0.147 4.628 4.480 0.000 0.000 0.321 230 M C -2.040 174.268 176.300 0.013 0.000 1.101 230 M CA -1.457 53.852 55.300 0.015 0.000 1.181 230 M CB 0.002 32.611 32.600 0.016 0.000 1.432 230 M HN -0.271 nan 8.290 nan 0.000 0.457 231 P HA 0.070 nan 4.420 nan 0.000 0.271 231 P C -0.268 177.032 177.300 -0.001 0.000 1.216 231 P CA -0.092 63.006 63.100 -0.003 0.000 0.776 231 P CB 0.542 32.237 31.700 -0.008 0.000 0.881 232 K N 1.620 122.023 120.400 0.006 0.000 2.356 232 K HA 0.079 4.399 4.320 0.000 0.000 0.195 232 K C 0.686 177.294 176.600 0.012 0.000 1.037 232 K CA 0.559 56.853 56.287 0.011 0.000 1.014 232 K CB 0.461 32.970 32.500 0.015 0.000 0.815 232 K HN 0.419 nan 8.250 nan 0.000 0.507 233 R N 0.456 120.959 120.500 0.005 0.000 2.533 233 R HA 0.323 4.663 4.340 0.000 0.000 0.288 233 R C -1.722 174.577 176.300 -0.002 0.000 1.039 233 R CA -0.284 55.819 56.100 0.004 0.000 0.909 233 R CB 1.683 31.983 30.300 -0.000 0.000 1.195 233 R HN -0.256 nan 8.270 nan 0.000 0.438 234 V N 4.763 124.675 119.914 -0.004 0.000 2.444 234 V HA 0.226 4.346 4.120 0.000 0.000 0.294 234 V C 0.621 176.706 176.094 -0.014 0.000 1.022 234 V CA -0.735 61.559 62.300 -0.009 0.000 0.850 234 V CB 1.624 33.437 31.823 -0.017 0.000 0.992 234 V HN 0.832 nan 8.190 nan 0.000 0.426 235 E N 2.740 122.936 120.200 -0.007 0.000 1.989 235 E HA -0.028 4.322 4.350 0.000 0.000 0.214 235 E C 0.411 176.998 176.600 -0.022 0.000 0.915 235 E CA 0.744 57.141 56.400 -0.004 0.000 1.012 235 E CB -0.084 29.626 29.700 0.016 0.000 0.865 235 E HN 0.610 nan 8.360 nan 0.000 0.577 236 N N 1.848 120.563 118.700 0.025 0.000 2.895 236 N HA 0.207 4.947 4.740 0.000 0.000 0.277 236 N C -0.586 174.934 175.510 0.018 0.000 1.185 236 N CA 0.002 53.092 53.050 0.067 0.000 1.106 236 N CB 0.317 38.943 38.487 0.231 0.000 1.422 236 N HN 0.162 nan 8.380 nan 0.000 0.521 237 A N 2.034 124.781 122.820 -0.120 0.000 2.511 237 A HA 0.047 4.367 4.320 0.000 0.000 0.242 237 A C 0.482 178.058 177.584 -0.014 0.000 1.069 237 A CA 0.238 52.231 52.037 -0.072 0.000 0.763 237 A CB 0.416 19.365 19.000 -0.085 0.000 1.001 237 A HN 0.388 nan 8.150 nan 0.000 0.498 238 K N 2.932 123.353 120.400 0.036 0.000 2.404 238 K HA 0.410 4.731 4.320 0.000 0.000 0.257 238 K C -1.144 175.488 176.600 0.053 0.000 1.026 238 K CA 0.054 56.383 56.287 0.070 0.000 0.951 238 K CB 1.113 33.648 32.500 0.058 0.000 1.203 238 K HN 0.647 nan 8.250 nan 0.000 0.446 239 I N 2.391 123.007 120.570 0.076 0.000 2.342 239 I HA 0.254 4.424 4.170 0.000 0.000 0.291 239 I C 0.197 176.381 176.117 0.112 0.000 1.010 239 I CA -0.500 60.868 61.300 0.113 0.000 1.308 239 I CB 1.460 39.559 38.000 0.166 0.000 1.400 239 I HN 0.513 nan 8.210 nan 0.000 0.488 240 A N 7.372 130.261 122.820 0.115 0.000 2.318 240 A HA 0.785 5.105 4.320 0.000 0.000 0.324 240 A C -0.994 176.681 177.584 0.151 0.000 1.170 240 A CA -0.473 51.624 52.037 0.099 0.000 0.810 240 A CB 0.918 19.953 19.000 0.058 0.000 1.198 240 A HN 0.515 nan 8.150 nan 0.000 0.484 241 L N 3.950 125.245 121.223 0.120 0.000 2.319 241 L HA 0.512 4.852 4.340 0.000 0.000 0.281 241 L C -0.714 176.205 176.870 0.082 0.000 1.005 241 L CA -0.179 54.733 54.840 0.121 0.000 0.828 241 L CB 1.214 43.316 42.059 0.073 0.000 1.227 241 L HN 0.503 nan 8.230 nan 0.000 0.415 242 I N 3.250 123.871 120.570 0.085 0.000 2.466 242 I HA 0.310 4.480 4.170 0.000 0.000 0.289 242 I C 0.613 176.761 176.117 0.051 0.000 1.026 242 I CA -0.485 60.849 61.300 0.057 0.000 1.078 242 I CB 1.853 39.883 38.000 0.050 0.000 1.249 242 I HN 0.588 nan 8.210 nan 0.000 0.429 243 N N 4.159 122.880 118.700 0.035 0.000 2.388 243 N HA -0.061 4.679 4.740 0.000 0.000 0.176 243 N C 0.401 175.926 175.510 0.025 0.000 1.062 243 N CA -0.040 53.028 53.050 0.030 0.000 0.895 243 N CB 0.089 38.589 38.487 0.020 0.000 1.018 243 N HN 0.704 nan 8.380 nan 0.000 0.456 244 E N 0.682 120.894 120.200 0.021 0.000 2.366 244 E HA 0.421 4.771 4.350 0.000 0.000 0.266 244 E C -0.506 176.108 176.600 0.023 0.000 1.051 244 E CA -0.951 55.459 56.400 0.017 0.000 0.884 244 E CB 0.939 30.644 29.700 0.009 0.000 1.006 244 E HN 0.241 nan 8.360 nan 0.000 0.417 245 A N 3.215 126.048 122.820 0.023 0.000 2.445 245 A HA 0.210 4.530 4.320 0.000 0.000 0.242 245 A C -0.270 177.332 177.584 0.030 0.000 1.075 245 A CA -0.551 51.503 52.037 0.028 0.000 0.777 245 A CB 0.196 19.212 19.000 0.026 0.000 1.013 245 A HN 0.544 nan 8.150 nan 0.000 0.493 246 L N 3.136 124.382 121.223 0.038 0.000 2.387 246 L HA 0.303 4.643 4.340 0.000 0.000 0.267 246 L C 0.597 177.498 176.870 0.051 0.000 1.197 246 L CA 0.711 55.579 54.840 0.045 0.000 1.070 246 L CB -1.020 41.072 42.059 0.054 0.000 1.349 246 L HN 0.906 nan 8.230 nan 0.000 0.422 247 E N 0.596 120.822 120.200 0.044 0.000 2.447 247 E HA 0.381 4.731 4.350 0.000 0.000 0.279 247 E C -1.219 175.406 176.600 0.041 0.000 1.053 247 E CA -1.077 55.350 56.400 0.046 0.000 0.840 247 E CB 1.312 31.034 29.700 0.037 0.000 1.409 247 E HN -0.172 nan 8.360 nan 0.000 0.461 248 V N 2.444 122.385 119.914 0.044 0.000 2.475 248 V HA -0.002 4.119 4.120 0.000 0.000 0.292 248 V C 0.406 176.519 176.094 0.032 0.000 1.003 248 V CA 0.370 62.695 62.300 0.042 0.000 1.120 248 V CB -0.459 31.391 31.823 0.046 0.000 0.937 248 V HN 0.476 nan 8.190 nan 0.000 0.476 249 K N 5.330 125.748 120.400 0.028 0.000 2.126 249 K HA 0.551 4.871 4.320 0.000 0.000 0.257 249 K C -0.519 176.095 176.600 0.023 0.000 1.007 249 K CA -0.667 55.633 56.287 0.022 0.000 0.928 249 K CB 1.195 33.705 32.500 0.015 0.000 1.013 249 K HN 0.548 nan 8.250 nan 0.000 0.473 250 K N 0.903 121.313 120.400 0.017 0.000 2.426 250 K HA 0.200 4.520 4.320 0.000 0.000 0.251 250 K C -0.397 176.211 176.600 0.012 0.000 0.941 250 K CA -0.715 55.582 56.287 0.016 0.000 0.808 250 K CB 1.990 34.497 32.500 0.012 0.000 1.265 250 K HN 0.724 nan 8.250 nan 0.000 0.432 251 T N -1.307 113.254 114.554 0.012 0.000 2.856 251 T HA 0.025 4.375 4.350 0.000 0.000 0.306 251 T C 1.101 175.805 174.700 0.007 0.000 1.062 251 T CA -0.260 61.846 62.100 0.010 0.000 1.083 251 T CB 1.010 69.885 68.868 0.011 0.000 0.984 251 T HN 0.644 nan 8.240 nan 0.000 0.542 252 E N 0.820 121.023 120.200 0.005 0.000 2.107 252 E HA 0.032 4.382 4.350 0.000 0.000 0.191 252 E C 0.659 177.260 176.600 0.003 0.000 0.982 252 E CA 0.766 57.168 56.400 0.004 0.000 0.809 252 E CB -0.402 29.300 29.700 0.003 0.000 0.756 252 E HN 0.805 nan 8.360 nan 0.000 0.459 253 T N 2.063 116.619 114.554 0.003 0.000 2.901 253 T HA 0.060 4.410 4.350 0.000 0.000 0.301 253 T C -0.444 174.257 174.700 0.001 0.000 1.012 253 T CA -0.402 61.699 62.100 0.002 0.000 1.135 253 T CB 0.545 69.415 68.868 0.004 0.000 0.936 253 T HN 0.018 nan 8.240 nan 0.000 0.539 254 D N 1.838 122.238 120.400 -0.001 0.000 2.488 254 D HA 0.449 5.089 4.640 0.000 0.000 0.238 254 D C -0.049 176.248 176.300 -0.005 0.000 1.138 254 D CA 0.405 54.403 54.000 -0.003 0.000 0.873 254 D CB 0.464 41.262 40.800 -0.005 0.000 1.183 254 D HN 0.718 nan 8.370 nan 0.000 0.458 255 A N 1.896 124.712 122.820 -0.008 0.000 2.594 255 A HA 0.685 5.006 4.320 0.000 0.000 0.295 255 A C -0.879 176.689 177.584 -0.025 0.000 1.071 255 A CA -0.810 51.220 52.037 -0.012 0.000 0.685 255 A CB 1.784 20.782 19.000 -0.003 0.000 1.285 255 A HN 0.419 nan 8.150 nan 0.000 0.405 256 K N 1.264 121.641 120.400 -0.038 0.000 2.523 256 K HA 0.655 4.975 4.320 0.000 0.000 0.257 256 K C -1.734 174.806 176.600 -0.101 0.000 0.932 256 K CA -0.582 55.666 56.287 -0.064 0.000 0.812 256 K CB 1.545 34.014 32.500 -0.053 0.000 1.326 256 K HN 0.650 nan 8.250 nan 0.000 0.433 257 I N 3.426 123.891 120.570 -0.174 0.000 2.371 257 I HA 0.174 4.344 4.170 0.000 0.000 0.290 257 I C -0.288 175.693 176.117 -0.228 0.000 1.028 257 I CA -0.681 60.440 61.300 -0.300 0.000 1.345 257 I CB 1.002 38.630 38.000 -0.620 0.000 1.407 257 I HN 0.412 nan 8.210 nan 0.000 0.501 258 N N 8.195 126.797 118.700 -0.162 0.000 2.527 258 N HA 0.399 5.139 4.740 0.000 0.000 0.236 258 N C -0.472 174.992 175.510 -0.076 0.000 0.999 258 N CA -0.272 52.723 53.050 -0.092 0.000 0.935 258 N CB 1.512 39.975 38.487 -0.041 0.000 1.132 258 N HN 0.460 nan 8.380 nan 0.000 0.511 259 I N 1.543 122.064 120.570 -0.083 0.000 2.371 259 I HA 0.057 4.227 4.170 0.000 0.000 0.290 259 I C 1.413 177.535 176.117 0.008 0.000 1.028 259 I CA 0.113 61.397 61.300 -0.026 0.000 1.345 259 I CB 0.943 38.920 38.000 -0.039 0.000 1.407 259 I HN 0.481 nan 8.210 nan 0.000 0.501 260 T N -0.195 114.382 114.554 0.039 0.000 3.004 260 T HA 0.185 4.535 4.350 0.000 0.000 0.266 260 T C 0.297 175.018 174.700 0.035 0.000 0.986 260 T CA -0.220 61.898 62.100 0.031 0.000 0.902 260 T CB 0.173 69.060 68.868 0.032 0.000 1.118 260 T HN 0.580 nan 8.240 nan 0.000 0.522 261 S N 0.303 116.032 115.700 0.049 0.000 2.541 261 S HA 0.582 5.052 4.470 0.000 0.000 0.271 261 S C -2.807 171.823 174.600 0.050 0.000 1.133 261 S CA -1.214 57.011 58.200 0.042 0.000 0.876 261 S CB 1.978 65.202 63.200 0.040 0.000 1.105 261 S HN -0.182 nan 8.310 nan 0.000 0.470 262 P HA -0.171 nan 4.420 nan 0.000 0.217 262 P C 1.187 178.514 177.300 0.045 0.000 1.148 262 P CA 1.627 64.749 63.100 0.037 0.000 0.828 262 P CB -0.091 31.624 31.700 0.025 0.000 0.783 263 D N -0.262 120.162 120.400 0.041 0.000 2.218 263 D HA -0.217 4.424 4.640 0.000 0.000 0.204 263 D C 1.550 177.883 176.300 0.056 0.000 0.976 263 D CA 1.138 55.159 54.000 0.036 0.000 0.853 263 D CB -0.743 40.070 40.800 0.020 0.000 0.939 263 D HN 0.300 nan 8.370 nan 0.000 0.481 264 Q N 0.070 119.930 119.800 0.101 0.000 2.230 264 Q HA 0.040 4.381 4.340 0.000 0.000 0.202 264 Q C 2.632 178.790 176.000 0.263 0.000 0.963 264 Q CA 0.396 56.323 55.803 0.207 0.000 0.866 264 Q CB -0.007 28.924 28.738 0.321 0.000 0.931 264 Q HN 0.362 nan 8.270 nan 0.000 0.452 265 L N -0.202 121.113 121.223 0.153 0.000 2.127 265 L HA -0.208 4.132 4.340 0.000 0.000 0.211 265 L C 2.353 179.293 176.870 0.116 0.000 1.089 265 L CA 0.835 55.748 54.840 0.122 0.000 0.757 265 L CB -0.295 41.803 42.059 0.066 0.000 0.899 265 L HN 0.369 nan 8.230 nan 0.000 0.434 266 M N -0.945 118.707 119.600 0.086 0.000 2.325 266 M HA -0.053 4.427 4.480 0.000 0.000 0.265 266 M C 2.732 179.060 176.300 0.046 0.000 1.094 266 M CA 1.541 56.875 55.300 0.058 0.000 1.161 266 M CB -0.682 31.937 32.600 0.032 0.000 1.358 266 M HN 0.340 nan 8.290 nan 0.000 0.446 267 S N 0.456 116.165 115.700 0.015 0.000 2.370 267 S HA -0.149 4.321 4.470 0.000 0.000 0.226 267 S C 1.900 176.424 174.600 -0.127 0.000 1.033 267 S CA 1.279 59.428 58.200 -0.084 0.000 1.011 267 S CB -1.137 61.961 63.200 -0.170 0.000 0.852 267 S HN 0.352 nan 8.310 nan 0.000 0.457 268 F N 0.825 120.780 119.950 0.008 0.000 2.259 268 F HA 0.147 4.674 4.527 0.000 0.000 0.298 268 F C 2.142 177.949 175.800 0.011 0.000 1.088 268 F CA 0.391 58.396 58.000 0.009 0.000 1.358 268 F CB -0.264 38.741 39.000 0.007 0.000 1.040 268 F HN 0.203 nan 8.300 nan 0.000 0.505 269 L N 0.242 121.570 121.223 0.174 0.000 2.056 269 L HA -0.151 4.189 4.340 0.000 0.000 0.207 269 L C 2.149 179.062 176.870 0.071 0.000 1.078 269 L CA 1.745 56.650 54.840 0.108 0.000 0.749 269 L CB -1.021 41.086 42.059 0.080 0.000 0.901 269 L HN 0.152 nan 8.230 nan 0.000 0.433 270 E N -1.395 118.831 120.200 0.044 0.000 2.204 270 E HA -0.261 4.089 4.350 0.000 0.000 0.194 270 E C 2.011 178.621 176.600 0.017 0.000 0.989 270 E CA 0.691 57.106 56.400 0.025 0.000 0.824 270 E CB -0.019 29.683 29.700 0.004 0.000 0.756 270 E HN 0.362 nan 8.360 nan 0.000 0.477 271 Q N 1.546 121.348 119.800 0.004 0.000 2.079 271 Q HA -0.159 4.181 4.340 0.000 0.000 0.200 271 Q C 1.612 177.635 176.000 0.038 0.000 0.974 271 Q CA 1.541 57.342 55.803 -0.003 0.000 0.840 271 Q CB 0.078 28.790 28.738 -0.042 0.000 0.898 271 Q HN 0.291 nan 8.270 nan 0.000 0.430 272 E N -0.068 120.174 120.200 0.068 0.000 2.150 272 E HA -0.180 4.170 4.350 0.000 0.000 0.193 272 E C 1.888 178.530 176.600 0.070 0.000 0.985 272 E CA 1.109 57.553 56.400 0.073 0.000 0.814 272 E CB 0.002 29.752 29.700 0.084 0.000 0.752 272 E HN 0.539 nan 8.360 nan 0.000 0.466 273 E N 1.075 121.318 120.200 0.071 0.000 2.046 273 E HA -0.164 4.186 4.350 0.000 0.000 0.190 273 E C 2.070 178.718 176.600 0.081 0.000 0.982 273 E CA 0.735 57.193 56.400 0.095 0.000 0.800 273 E CB -0.019 29.737 29.700 0.094 0.000 0.756 273 E HN 0.060 nan 8.360 nan 0.000 0.449 274 K N 0.884 121.309 120.400 0.043 0.000 2.063 274 K HA -0.172 4.148 4.320 0.000 0.000 0.208 274 K C 2.152 178.759 176.600 0.013 0.000 1.048 274 K CA 1.376 57.670 56.287 0.011 0.000 0.928 274 K CB -0.016 32.483 32.500 -0.001 0.000 0.713 274 K HN 0.065 nan 8.250 nan 0.000 0.442 275 M N 0.597 120.214 119.600 0.028 0.000 2.108 275 M HA -0.196 4.285 4.480 0.000 0.000 0.261 275 M C 2.194 178.518 176.300 0.039 0.000 1.066 275 M CA 1.523 56.840 55.300 0.028 0.000 1.107 275 M CB -0.262 32.358 32.600 0.034 0.000 1.356 275 M HN 0.194 nan 8.290 nan 0.000 0.406 276 L N -0.054 121.210 121.223 0.068 0.000 1.994 276 L HA -0.233 4.107 4.340 0.000 0.000 0.208 276 L C 2.609 179.538 176.870 0.099 0.000 1.071 276 L CA 1.434 56.336 54.840 0.103 0.000 0.745 276 L CB -0.608 41.544 42.059 0.155 0.000 0.892 276 L HN 0.306 nan 8.230 nan 0.000 0.431 277 K N -0.069 120.359 120.400 0.048 0.000 2.103 277 K HA -0.217 4.103 4.320 0.000 0.000 0.207 277 K C 1.602 178.150 176.600 -0.087 0.000 1.048 277 K CA 1.752 57.945 56.287 -0.158 0.000 0.930 277 K CB 0.015 32.297 32.500 -0.362 0.000 0.716 277 K HN 0.267 nan 8.250 nan 0.000 0.444 278 D N 0.572 120.955 120.400 -0.029 0.000 2.117 278 D HA -0.155 4.485 4.640 0.000 0.000 0.198 278 D C 1.953 178.272 176.300 0.031 0.000 0.982 278 D CA 1.297 55.296 54.000 -0.001 0.000 0.828 278 D CB -0.113 40.690 40.800 0.004 0.000 0.967 278 D HN 0.319 nan 8.370 nan 0.000 0.464 279 M N 0.208 119.826 119.600 0.029 0.000 2.065 279 M HA -0.160 4.321 4.480 0.000 0.000 0.259 279 M C 2.376 178.710 176.300 0.056 0.000 1.069 279 M CA 1.118 56.440 55.300 0.036 0.000 1.110 279 M CB -0.334 32.287 32.600 0.035 0.000 1.328 279 M HN -0.104 nan 8.290 nan 0.000 0.405 280 V N 0.395 120.342 119.914 0.056 0.000 2.295 280 V HA -0.266 3.854 4.120 0.000 0.000 0.246 280 V C 1.853 177.910 176.094 -0.062 0.000 1.049 280 V CA 1.873 64.201 62.300 0.046 0.000 1.024 280 V CB -0.779 31.142 31.823 0.163 0.000 0.648 280 V HN 0.400 nan 8.190 nan 0.000 0.447 281 D N -0.911 119.466 120.400 -0.038 0.000 2.104 281 D HA -0.210 4.430 4.640 0.000 0.000 0.194 281 D C 2.112 178.328 176.300 -0.140 0.000 0.994 281 D CA 1.581 55.516 54.000 -0.108 0.000 0.830 281 D CB -0.455 40.341 40.800 -0.008 0.000 0.959 281 D HN 0.506 nan 8.370 nan 0.000 0.452 282 H N 0.712 119.717 119.070 -0.108 0.000 2.387 282 H HA -0.073 4.483 4.556 0.000 0.000 0.299 282 H C 2.318 177.582 175.328 -0.108 0.000 1.099 282 H CA 0.967 56.963 56.048 -0.088 0.000 1.315 282 H CB -0.182 29.549 29.762 -0.052 0.000 1.380 282 H HN 0.171 nan 8.280 nan 0.000 0.513 283 I N 0.466 121.036 120.570 -0.000 0.000 2.202 283 I HA -0.240 3.930 4.170 0.000 0.000 0.242 283 I C 3.001 179.007 176.117 -0.185 0.000 1.091 283 I CA 0.976 62.249 61.300 -0.044 0.000 1.368 283 I CB -0.458 37.526 38.000 -0.027 0.000 1.058 283 I HN 0.231 nan 8.210 nan 0.000 0.410 284 A N 0.286 122.903 122.820 -0.338 0.000 1.883 284 A HA -0.293 4.027 4.320 0.000 0.000 0.217 284 A C 2.205 179.598 177.584 -0.318 0.000 1.186 284 A CA 1.760 53.511 52.037 -0.477 0.000 0.624 284 A CB -0.783 17.507 19.000 -1.183 0.000 0.822 284 A HN 0.492 nan 8.150 nan 0.000 0.444 285 Q N -0.622 118.994 119.800 -0.307 0.000 2.364 285 Q HA -0.121 4.219 4.340 0.000 0.000 0.209 285 Q C 1.994 177.871 176.000 -0.205 0.000 0.977 285 Q CA 1.609 57.274 55.803 -0.231 0.000 0.885 285 Q CB -0.398 28.197 28.738 -0.238 0.000 0.941 285 Q HN 0.923 nan 8.270 nan 0.000 0.464 286 T N -4.318 110.108 114.554 -0.213 0.000 3.088 286 T HA 0.166 4.516 4.350 0.000 0.000 0.259 286 T C 1.423 176.072 174.700 -0.085 0.000 1.122 286 T CA 0.645 62.659 62.100 -0.143 0.000 1.095 286 T CB 0.382 69.185 68.868 -0.108 0.000 0.930 286 T HN 0.409 nan 8.240 nan 0.000 0.508 287 G N 1.007 109.753 108.800 -0.090 0.000 2.176 287 G HA2 0.007 3.968 3.960 0.000 0.000 0.232 287 G HA3 0.007 3.968 3.960 0.000 0.000 0.232 287 G C 0.257 175.135 174.900 -0.036 0.000 0.986 287 G CA -0.154 44.914 45.100 -0.053 0.000 0.643 287 G HN 1.163 nan 8.290 nan 0.000 0.522 288 A N 0.409 123.201 122.820 -0.047 0.000 2.488 288 A HA 0.575 4.896 4.320 0.000 0.000 0.249 288 A C 1.052 178.614 177.584 -0.037 0.000 1.083 288 A CA 0.905 52.926 52.037 -0.027 0.000 0.768 288 A CB 0.149 19.137 19.000 -0.021 0.000 1.017 288 A HN 1.040 nan 8.150 nan 0.000 0.496 289 N N 0.739 119.426 118.700 -0.021 0.000 2.184 289 N HA 0.220 4.960 4.740 0.000 0.000 0.206 289 N C -0.648 174.834 175.510 -0.047 0.000 1.151 289 N CA 0.064 53.099 53.050 -0.026 0.000 0.878 289 N CB 0.579 39.060 38.487 -0.010 0.000 1.014 289 N HN 0.239 nan 8.380 nan 0.000 0.512 290 V N 0.589 120.469 119.914 -0.056 0.000 2.686 290 V HA 0.563 4.683 4.120 0.000 0.000 0.306 290 V C -1.053 174.963 176.094 -0.130 0.000 1.065 290 V CA -0.889 61.336 62.300 -0.125 0.000 0.894 290 V CB 2.385 34.150 31.823 -0.096 0.000 1.004 290 V HN -0.108 nan 8.190 nan 0.000 0.424 291 V N 4.687 124.452 119.914 -0.247 0.000 2.623 291 V HA 0.551 4.671 4.120 0.000 0.000 0.304 291 V C -1.178 174.752 176.094 -0.274 0.000 1.054 291 V CA -0.515 61.696 62.300 -0.148 0.000 0.882 291 V CB 1.897 33.681 31.823 -0.065 0.000 1.002 291 V HN 0.692 nan 8.190 nan 0.000 0.424 292 F N 3.501 123.455 119.950 0.007 0.000 2.411 292 F HA 0.659 5.186 4.527 0.000 0.000 0.352 292 F C 0.083 175.887 175.800 0.008 0.000 1.123 292 F CA -0.772 57.231 58.000 0.005 0.000 1.044 292 F CB 1.928 40.926 39.000 -0.003 0.000 1.135 292 F HN 0.180 nan 8.300 nan 0.000 0.461 293 V N 4.204 124.211 119.914 0.155 0.000 2.417 293 V HA 0.180 4.300 4.120 0.000 0.000 0.291 293 V C 0.738 176.886 176.094 0.091 0.000 1.024 293 V CA -0.505 61.854 62.300 0.099 0.000 0.861 293 V CB 1.609 33.468 31.823 0.059 0.000 0.985 293 V HN 0.888 nan 8.190 nan 0.000 0.436 294 Q N 3.600 123.442 119.800 0.070 0.000 2.079 294 Q HA -0.080 4.260 4.340 0.000 0.000 0.200 294 Q C 1.187 177.211 176.000 0.041 0.000 0.974 294 Q CA 1.254 57.087 55.803 0.051 0.000 0.840 294 Q CB 0.280 29.039 28.738 0.034 0.000 0.898 294 Q HN 0.609 nan 8.270 nan 0.000 0.430 295 K N -0.319 120.103 120.400 0.037 0.000 2.918 295 K HA 0.303 4.623 4.320 0.000 0.000 0.318 295 K C 0.453 177.073 176.600 0.034 0.000 0.995 295 K CA 0.243 56.549 56.287 0.031 0.000 1.187 295 K CB -0.686 31.829 32.500 0.026 0.000 1.413 295 K HN 0.197 nan 8.250 nan 0.000 0.556 296 G N 0.040 108.858 108.800 0.030 0.000 2.535 296 G HA2 0.585 4.545 3.960 0.000 0.000 0.303 296 G HA3 0.585 4.545 3.960 0.000 0.000 0.303 296 G C -0.590 174.332 174.900 0.036 0.000 1.237 296 G CA -0.612 44.507 45.100 0.032 0.000 0.986 296 G HN 0.314 nan 8.290 nan 0.000 0.494 297 I N 0.558 121.152 120.570 0.039 0.000 2.500 297 I HA 0.158 4.328 4.170 0.000 0.000 0.286 297 I C -0.663 175.484 176.117 0.050 0.000 1.063 297 I CA -0.685 60.643 61.300 0.047 0.000 1.062 297 I CB 1.989 40.018 38.000 0.048 0.000 1.223 297 I HN 0.410 nan 8.210 nan 0.000 0.435 298 D N 5.195 125.627 120.400 0.054 0.000 2.423 298 D HA -0.054 4.587 4.640 0.000 0.000 0.238 298 D C 0.709 177.044 176.300 0.058 0.000 1.142 298 D CA 0.274 54.305 54.000 0.052 0.000 0.884 298 D CB 1.327 42.161 40.800 0.056 0.000 1.199 298 D HN 0.505 nan 8.370 nan 0.000 0.438 299 D N 2.618 123.046 120.400 0.046 0.000 2.133 299 D HA -0.205 4.436 4.640 0.000 0.000 0.192 299 D C 1.862 178.187 176.300 0.043 0.000 1.001 299 D CA 0.831 54.861 54.000 0.051 0.000 0.844 299 D CB 0.048 40.863 40.800 0.026 0.000 0.944 299 D HN 0.340 nan 8.370 nan 0.000 0.447 300 L N 0.997 122.225 121.223 0.008 0.000 2.042 300 L HA -0.137 4.203 4.340 0.000 0.000 0.210 300 L C 2.249 179.119 176.870 -0.000 0.000 1.076 300 L CA 1.835 56.639 54.840 -0.062 0.000 0.749 300 L CB -0.697 41.362 42.059 0.000 0.000 0.893 300 L HN -0.031 nan 8.230 nan 0.000 0.432 301 A N -1.358 121.536 122.820 0.123 0.000 1.902 301 A HA -0.255 4.065 4.320 0.000 0.000 0.217 301 A C 2.180 179.849 177.584 0.141 0.000 1.181 301 A CA 1.738 53.892 52.037 0.194 0.000 0.623 301 A CB -0.553 18.533 19.000 0.144 0.000 0.818 301 A HN 0.639 nan 8.150 nan 0.000 0.443 302 Q N -1.418 118.442 119.800 0.100 0.000 2.135 302 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 302 Q C 2.166 178.158 176.000 -0.014 0.000 0.981 302 Q CA 1.510 57.366 55.803 0.087 0.000 0.856 302 Q CB -0.362 28.477 28.738 0.168 0.000 0.902 302 Q HN 0.881 nan 8.270 nan 0.000 0.425 303 H N -0.312 118.684 119.070 -0.123 0.000 2.321 303 H HA -0.160 4.396 4.556 0.000 0.000 0.300 303 H C 1.588 176.768 175.328 -0.246 0.000 1.087 303 H CA 1.651 57.531 56.048 -0.279 0.000 1.319 303 H CB 0.042 29.604 29.762 -0.332 0.000 1.379 303 H HN 0.279 nan 8.280 nan 0.000 0.501 304 Y N 0.106 120.458 120.300 0.086 0.000 2.242 304 Y HA -0.158 4.393 4.550 0.000 0.000 0.291 304 Y C 2.675 178.630 175.900 0.092 0.000 1.137 304 Y CA 0.371 58.514 58.100 0.073 0.000 1.181 304 Y CB -0.483 38.082 38.460 0.175 0.000 0.989 304 Y HN 0.173 nan 8.280 nan 0.000 0.527 305 L N -0.316 121.027 121.223 0.200 0.000 2.046 305 L HA -0.187 4.153 4.340 0.000 0.000 0.208 305 L C 2.492 179.374 176.870 0.020 0.000 1.077 305 L CA 1.929 56.846 54.840 0.129 0.000 0.747 305 L CB -1.633 40.457 42.059 0.052 0.000 0.896 305 L HN 0.208 nan 8.230 nan 0.000 0.432 306 A N -0.951 121.767 122.820 -0.171 0.000 1.898 306 A HA -0.206 4.114 4.320 0.000 0.000 0.216 306 A C 2.287 179.737 177.584 -0.224 0.000 1.181 306 A CA 1.458 53.318 52.037 -0.295 0.000 0.620 306 A CB -0.374 18.184 19.000 -0.737 0.000 0.819 306 A HN 0.384 nan 8.150 nan 0.000 0.442 307 K N -1.533 118.710 120.400 -0.262 0.000 2.147 307 K HA -0.151 4.170 4.320 0.000 0.000 0.205 307 K C 1.470 177.969 176.600 -0.169 0.000 1.049 307 K CA 1.586 57.728 56.287 -0.241 0.000 0.936 307 K CB -0.310 32.036 32.500 -0.256 0.000 0.722 307 K HN 0.691 nan 8.250 nan 0.000 0.446 308 Y N 0.245 120.513 120.300 -0.053 0.000 2.529 308 Y HA 0.007 4.558 4.550 0.000 0.000 0.290 308 Y C 1.306 177.180 175.900 -0.043 0.000 1.177 308 Y CA 0.380 58.460 58.100 -0.033 0.000 1.305 308 Y CB 0.527 38.977 38.460 -0.017 0.000 1.047 308 Y HN 0.278 nan 8.280 nan 0.000 0.522 309 G N 1.302 110.143 108.800 0.069 0.000 2.198 309 G HA2 -0.297 3.664 3.960 0.000 0.000 0.257 309 G HA3 -0.297 3.664 3.960 0.000 0.000 0.257 309 G C -0.176 174.739 174.900 0.025 0.000 1.042 309 G CA 0.030 45.146 45.100 0.027 0.000 0.791 309 G HN 0.331 nan 8.290 nan 0.000 0.502 310 I N 0.540 121.126 120.570 0.027 0.000 2.354 310 I HA 0.398 4.568 4.170 0.000 0.000 0.292 310 I C 0.794 176.888 176.117 -0.038 0.000 0.989 310 I CA -0.753 60.543 61.300 -0.007 0.000 1.188 310 I CB 1.648 39.645 38.000 -0.005 0.000 1.342 310 I HN 0.239 nan 8.210 nan 0.000 0.457 311 M N 6.343 125.904 119.600 -0.065 0.000 2.185 311 M HA 0.565 5.045 4.480 0.000 0.000 0.357 311 M C -0.600 175.605 176.300 -0.158 0.000 1.260 311 M CA 0.021 55.264 55.300 -0.094 0.000 1.124 311 M CB 0.756 33.294 32.600 -0.103 0.000 1.600 311 M HN 0.746 nan 8.290 nan 0.000 0.467 312 A N 4.791 127.528 122.820 -0.139 0.000 2.435 312 A HA 0.817 5.138 4.320 0.000 0.000 0.304 312 A C -1.567 175.922 177.584 -0.158 0.000 1.064 312 A CA -0.656 51.280 52.037 -0.169 0.000 0.727 312 A CB 1.847 20.803 19.000 -0.073 0.000 1.284 312 A HN 0.633 nan 8.150 nan 0.000 0.415 313 V N 2.089 121.888 119.914 -0.191 0.000 2.638 313 V HA 0.643 4.763 4.120 0.000 0.000 0.306 313 V C -0.002 176.099 176.094 0.012 0.000 1.052 313 V CA -0.717 61.538 62.300 -0.076 0.000 0.885 313 V CB 1.738 33.525 31.823 -0.060 0.000 0.999 313 V HN 1.160 nan 8.190 nan 0.000 0.424 314 R N 2.556 123.078 120.500 0.036 0.000 2.875 314 R HA 0.836 5.176 4.340 0.000 0.000 0.251 314 R C -0.218 176.116 176.300 0.056 0.000 1.123 314 R CA -0.987 55.142 56.100 0.048 0.000 1.064 314 R CB 0.617 30.939 30.300 0.037 0.000 1.205 314 R HN 0.327 nan 8.270 nan 0.000 0.503 315 R N -0.596 119.934 120.500 0.049 0.000 3.322 315 R HA -0.114 4.226 4.340 0.000 0.000 0.253 315 R C -0.930 175.398 176.300 0.047 0.000 0.987 315 R CA 0.644 56.769 56.100 0.041 0.000 0.666 315 R CB -2.255 28.064 30.300 0.031 0.000 1.072 315 R HN 0.446 nan 8.270 nan 0.000 0.447 316 V N 1.089 121.043 119.914 0.066 0.000 2.530 316 V HA 0.083 4.203 4.120 0.000 0.000 0.282 316 V C 1.186 177.297 176.094 0.029 0.000 1.048 316 V CA -0.364 61.976 62.300 0.066 0.000 0.997 316 V CB 1.297 33.190 31.823 0.118 0.000 0.987 316 V HN 0.229 nan 8.190 nan 0.000 0.477 317 K N 3.671 124.076 120.400 0.008 0.000 2.436 317 K HA 0.025 4.345 4.320 0.000 0.000 0.275 317 K C 1.260 177.851 176.600 -0.015 0.000 0.999 317 K CA -0.053 56.231 56.287 -0.005 0.000 0.980 317 K CB 0.654 33.145 32.500 -0.014 0.000 0.919 317 K HN 0.580 nan 8.250 nan 0.000 0.484 318 K N 1.815 122.209 120.400 -0.011 0.000 2.020 318 K HA -0.247 4.073 4.320 0.000 0.000 0.212 318 K C 1.942 178.525 176.600 -0.029 0.000 1.050 318 K CA 2.372 58.650 56.287 -0.015 0.000 0.929 318 K CB -0.145 32.350 32.500 -0.009 0.000 0.714 318 K HN 0.721 nan 8.250 nan 0.000 0.443 319 S N 0.594 116.276 115.700 -0.030 0.000 2.400 319 S HA -0.175 4.295 4.470 0.000 0.000 0.232 319 S C 1.499 176.061 174.600 -0.063 0.000 1.025 319 S CA 1.615 59.791 58.200 -0.041 0.000 0.993 319 S CB -0.346 62.834 63.200 -0.034 0.000 0.808 319 S HN 0.316 nan 8.310 nan 0.000 0.478 320 D N 1.221 121.578 120.400 -0.070 0.000 2.123 320 D HA 0.056 4.696 4.640 0.000 0.000 0.200 320 D C 2.072 178.287 176.300 -0.142 0.000 0.976 320 D CA 0.950 54.884 54.000 -0.110 0.000 0.831 320 D CB -0.267 40.471 40.800 -0.104 0.000 0.974 320 D HN 0.297 nan 8.370 nan 0.000 0.469 321 M N 0.637 120.176 119.600 -0.102 0.000 2.080 321 M HA -0.128 4.353 4.480 0.000 0.000 0.260 321 M C 1.978 178.221 176.300 -0.095 0.000 1.068 321 M CA 1.331 56.571 55.300 -0.100 0.000 1.109 321 M CB -0.907 31.669 32.600 -0.039 0.000 1.342 321 M HN 0.111 nan 8.290 nan 0.000 0.405 322 E N -0.016 120.141 120.200 -0.071 0.000 2.110 322 E HA -0.179 4.171 4.350 0.000 0.000 0.193 322 E C 2.070 178.624 176.600 -0.076 0.000 0.988 322 E CA 1.028 57.392 56.400 -0.059 0.000 0.804 322 E CB -0.053 29.621 29.700 -0.044 0.000 0.745 322 E HN 0.501 nan 8.360 nan 0.000 0.458 323 K N 0.439 120.780 120.400 -0.097 0.000 2.148 323 K HA -0.083 4.237 4.320 0.000 0.000 0.204 323 K C 2.149 178.672 176.600 -0.128 0.000 1.050 323 K CA 0.678 56.900 56.287 -0.108 0.000 0.942 323 K CB -0.010 32.416 32.500 -0.123 0.000 0.724 323 K HN 0.103 nan 8.250 nan 0.000 0.446 324 L N 0.304 121.422 121.223 -0.176 0.000 2.093 324 L HA -0.162 4.178 4.340 0.000 0.000 0.208 324 L C 2.515 179.311 176.870 -0.123 0.000 1.085 324 L CA 0.984 55.693 54.840 -0.217 0.000 0.755 324 L CB -0.465 41.362 42.059 -0.387 0.000 0.904 324 L HN 0.187 nan 8.230 nan 0.000 0.435 325 A N 0.104 122.871 122.820 -0.088 0.000 1.877 325 A HA -0.210 4.110 4.320 0.000 0.000 0.216 325 A C 2.326 179.891 177.584 -0.031 0.000 1.186 325 A CA 1.598 53.610 52.037 -0.043 0.000 0.620 325 A CB -0.333 18.648 19.000 -0.031 0.000 0.822 325 A HN 0.283 nan 8.150 nan 0.000 0.443 326 K N -0.487 119.888 120.400 -0.040 0.000 2.097 326 K HA -0.041 4.280 4.320 0.000 0.000 0.206 326 K C 2.232 178.817 176.600 -0.025 0.000 1.049 326 K CA 1.090 57.360 56.287 -0.029 0.000 0.933 326 K CB -0.235 32.243 32.500 -0.036 0.000 0.717 326 K HN 0.461 nan 8.250 nan 0.000 0.442 327 A N 0.978 123.774 122.820 -0.040 0.000 1.903 327 A HA -0.093 4.227 4.320 0.000 0.000 0.213 327 A C 2.199 179.782 177.584 -0.001 0.000 1.185 327 A CA 1.752 53.772 52.037 -0.028 0.000 0.628 327 A CB -0.618 18.350 19.000 -0.054 0.000 0.830 327 A HN 0.413 nan 8.150 nan 0.000 0.446 328 T N -4.591 109.959 114.554 -0.007 0.000 3.067 328 T HA 0.381 4.731 4.350 0.000 0.000 0.257 328 T C 1.405 176.142 174.700 0.062 0.000 1.105 328 T CA 1.198 63.318 62.100 0.032 0.000 1.104 328 T CB 0.099 68.977 68.868 0.016 0.000 0.925 328 T HN 1.708 nan 8.240 nan 0.000 0.498 329 G N 1.186 110.008 108.800 0.035 0.000 2.143 329 G HA2 -0.003 3.957 3.960 0.000 0.000 0.249 329 G HA3 -0.003 3.957 3.960 0.000 0.000 0.249 329 G C 0.239 175.162 174.900 0.038 0.000 0.981 329 G CA -0.058 45.065 45.100 0.038 0.000 0.665 329 G HN 1.152 nan 8.290 nan 0.000 0.528 330 A N -0.280 122.560 122.820 0.033 0.000 2.304 330 A HA 0.728 5.048 4.320 0.000 0.000 0.271 330 A C 0.445 178.042 177.584 0.023 0.000 1.091 330 A CA -0.008 52.051 52.037 0.037 0.000 0.812 330 A CB 0.590 19.617 19.000 0.045 0.000 1.056 330 A HN 0.371 nan 8.150 nan 0.000 0.489 331 K N 1.785 122.201 120.400 0.027 0.000 2.235 331 K HA 0.386 4.706 4.320 0.000 0.000 0.266 331 K C -0.774 175.840 176.600 0.023 0.000 0.980 331 K CA -0.607 55.692 56.287 0.020 0.000 0.849 331 K CB 1.437 33.949 32.500 0.020 0.000 1.098 331 K HN 0.516 nan 8.250 nan 0.000 0.445 332 I N 3.654 124.233 120.570 0.015 0.000 2.598 332 I HA -0.001 4.169 4.170 0.000 0.000 0.284 332 I C 0.296 176.425 176.117 0.019 0.000 1.140 332 I CA 0.096 61.407 61.300 0.018 0.000 1.420 332 I CB 0.264 38.269 38.000 0.009 0.000 1.387 332 I HN 0.267 nan 8.210 nan 0.000 0.553 333 V N 7.267 127.196 119.914 0.025 0.000 2.483 333 V HA 0.223 4.344 4.120 0.000 0.000 0.295 333 V C 1.139 177.242 176.094 0.015 0.000 1.035 333 V CA -0.290 62.022 62.300 0.020 0.000 0.896 333 V CB 1.689 33.528 31.823 0.027 0.000 0.986 333 V HN 0.871 nan 8.190 nan 0.000 0.447 334 T N 3.053 117.611 114.554 0.007 0.000 2.770 334 T HA 0.013 4.363 4.350 0.000 0.000 0.258 334 T C 0.699 175.398 174.700 -0.001 0.000 1.039 334 T CA 1.112 63.214 62.100 0.004 0.000 1.143 334 T CB -0.086 68.783 68.868 0.001 0.000 0.866 334 T HN 0.652 nan 8.240 nan 0.000 0.428 335 N N 0.806 119.499 118.700 -0.013 0.000 2.400 335 N HA 0.315 5.055 4.740 0.000 0.000 0.288 335 N C 0.759 176.238 175.510 -0.052 0.000 1.024 335 N CA -0.473 52.559 53.050 -0.030 0.000 0.894 335 N CB 2.396 40.859 38.487 -0.040 0.000 1.173 335 N HN -0.150 nan 8.380 nan 0.000 0.487 336 V N 3.634 123.514 119.914 -0.056 0.000 2.313 336 V HA -0.374 3.746 4.120 0.000 0.000 0.253 336 V C 2.424 178.370 176.094 -0.247 0.000 1.070 336 V CA 1.910 64.163 62.300 -0.079 0.000 1.057 336 V CB -0.673 31.117 31.823 -0.056 0.000 0.653 336 V HN 0.805 nan 8.190 nan 0.000 0.450 337 K N 0.123 120.343 120.400 -0.300 0.000 2.160 337 K HA -0.253 4.067 4.320 0.000 0.000 0.206 337 K C 1.343 177.735 176.600 -0.346 0.000 1.047 337 K CA 2.212 58.222 56.287 -0.461 0.000 0.930 337 K CB -0.445 31.919 32.500 -0.227 0.000 0.720 337 K HN 0.466 nan 8.250 nan 0.000 0.450 338 D N 0.793 121.104 120.400 -0.148 0.000 2.349 338 D HA 0.015 4.655 4.640 0.000 0.000 0.215 338 D C 0.453 176.775 176.300 0.037 0.000 1.016 338 D CA -0.044 53.933 54.000 -0.038 0.000 0.870 338 D CB 0.030 40.818 40.800 -0.021 0.000 0.917 338 D HN 0.135 nan 8.370 nan 0.000 0.524 339 L N 1.955 123.221 121.223 0.072 0.000 2.485 339 L HA 0.125 4.465 4.340 0.000 0.000 0.275 339 L C 0.331 177.324 176.870 0.204 0.000 1.207 339 L CA 0.744 55.669 54.840 0.142 0.000 0.855 339 L CB 0.612 42.767 42.059 0.160 0.000 1.114 339 L HN -0.013 nan 8.230 nan 0.000 0.485 340 T N 1.017 115.630 114.554 0.098 0.000 2.843 340 T HA 0.508 4.858 4.350 0.000 0.000 0.302 340 T C -2.280 172.433 174.700 0.022 0.000 1.232 340 T CA -1.331 60.801 62.100 0.053 0.000 1.009 340 T CB 1.456 70.352 68.868 0.046 0.000 1.254 340 T HN 0.326 nan 8.240 nan 0.000 0.504 341 P HA -0.075 nan 4.420 nan 0.000 0.216 341 P C 0.961 178.270 177.300 0.015 0.000 1.150 341 P CA 1.160 64.260 63.100 0.001 0.000 0.843 341 P CB 0.005 31.699 31.700 -0.010 0.000 0.787 342 E N -0.913 119.296 120.200 0.016 0.000 2.409 342 E HA -0.125 4.225 4.350 0.000 0.000 0.198 342 E C 1.264 177.879 176.600 0.025 0.000 1.024 342 E CA 0.849 57.260 56.400 0.018 0.000 0.861 342 E CB -0.770 28.938 29.700 0.014 0.000 0.788 342 E HN 0.375 nan 8.360 nan 0.000 0.521 343 D N -0.278 120.140 120.400 0.030 0.000 2.333 343 D HA 0.021 4.661 4.640 0.000 0.000 0.208 343 D C 0.347 176.672 176.300 0.043 0.000 0.984 343 D CA 0.113 54.134 54.000 0.035 0.000 0.873 343 D CB 0.311 41.135 40.800 0.040 0.000 0.935 343 D HN 0.205 nan 8.370 nan 0.000 0.521 344 L N 1.077 122.327 121.223 0.045 0.000 2.426 344 L HA 0.296 4.636 4.340 0.000 0.000 0.271 344 L C 1.289 178.203 176.870 0.073 0.000 1.169 344 L CA -0.268 54.607 54.840 0.058 0.000 0.836 344 L CB 0.839 42.929 42.059 0.052 0.000 1.112 344 L HN -0.111 nan 8.230 nan 0.000 0.465 345 G N 1.132 109.984 108.800 0.087 0.000 2.552 345 G HA2 0.428 4.388 3.960 0.000 0.000 0.318 345 G HA3 0.428 4.388 3.960 0.000 0.000 0.318 345 G C -1.952 173.043 174.900 0.159 0.000 1.240 345 G CA -0.266 44.897 45.100 0.105 0.000 1.002 345 G HN 0.486 nan 8.290 nan 0.000 0.493 346 Y N -0.559 119.760 120.300 0.031 0.000 2.462 346 Y HA 0.649 5.199 4.550 0.000 0.000 0.346 346 Y C -0.431 175.492 175.900 0.038 0.000 0.976 346 Y CA -0.910 57.210 58.100 0.033 0.000 1.044 346 Y CB 2.156 40.629 38.460 0.023 0.000 1.230 346 Y HN 0.812 nan 8.280 nan 0.000 0.455 347 A N 4.965 127.187 122.820 -0.997 0.000 2.437 347 A HA 0.325 4.645 4.320 0.000 0.000 0.293 347 A C 0.244 177.282 177.584 -0.910 0.000 1.038 347 A CA -0.443 51.182 52.037 -0.686 0.000 0.708 347 A CB 1.352 20.205 19.000 -0.244 0.000 1.251 347 A HN 0.977 nan 8.150 nan 0.000 0.409 348 E N 1.010 120.884 120.200 -0.544 0.000 2.118 348 E HA -0.023 4.327 4.350 0.000 0.000 0.195 348 E C -0.188 176.331 176.600 -0.135 0.000 0.992 348 E CA 1.611 57.884 56.400 -0.212 0.000 0.804 348 E CB 0.125 29.838 29.700 0.023 0.000 0.741 348 E HN 0.517 nan 8.360 nan 0.000 0.458 349 V N 0.615 120.463 119.914 -0.111 0.000 2.817 349 V HA 0.256 4.376 4.120 0.000 0.000 0.303 349 V C -0.994 175.096 176.094 -0.006 0.000 1.151 349 V CA -0.877 61.396 62.300 -0.046 0.000 0.929 349 V CB 2.144 33.959 31.823 -0.014 0.000 1.030 349 V HN -0.151 nan 8.190 nan 0.000 0.427 350 V N 3.889 123.811 119.914 0.013 0.000 2.444 350 V HA 0.726 4.846 4.120 0.000 0.000 0.294 350 V C -0.409 175.728 176.094 0.072 0.000 1.022 350 V CA -0.318 62.026 62.300 0.074 0.000 0.850 350 V CB 1.738 33.607 31.823 0.077 0.000 0.992 350 V HN 1.006 nan 8.190 nan 0.000 0.426 351 E N 3.112 123.387 120.200 0.125 0.000 2.372 351 E HA 0.396 4.746 4.350 0.000 0.000 0.279 351 E C -1.289 175.411 176.600 0.167 0.000 0.946 351 E CA -0.694 55.766 56.400 0.100 0.000 0.769 351 E CB 2.268 31.995 29.700 0.045 0.000 1.230 351 E HN 0.763 nan 8.360 nan 0.000 0.442 352 E N 4.027 124.295 120.200 0.114 0.000 2.130 352 E HA 0.314 4.665 4.350 0.000 0.000 0.284 352 E C -0.933 175.739 176.600 0.120 0.000 1.018 352 E CA -0.349 56.131 56.400 0.133 0.000 0.817 352 E CB 0.795 30.542 29.700 0.077 0.000 1.078 352 E HN 0.350 nan 8.360 nan 0.000 0.396 353 R N 3.520 124.135 120.500 0.192 0.000 2.807 353 R HA 0.390 4.730 4.340 0.000 0.000 0.276 353 R C -0.709 175.681 176.300 0.149 0.000 0.979 353 R CA -0.956 55.213 56.100 0.115 0.000 0.928 353 R CB 1.914 32.207 30.300 -0.012 0.000 1.191 353 R HN 0.330 nan 8.270 nan 0.000 0.471 354 K N 2.292 122.741 120.400 0.082 0.000 2.234 354 K HA 0.376 4.696 4.320 0.000 0.000 0.277 354 K C -0.892 175.754 176.600 0.077 0.000 1.038 354 K CA -0.303 56.029 56.287 0.076 0.000 0.888 354 K CB 0.829 33.355 32.500 0.043 0.000 1.091 354 K HN 0.346 nan 8.250 nan 0.000 0.467 355 L N 3.050 124.330 121.223 0.094 0.000 2.298 355 L HA 0.356 4.696 4.340 0.000 0.000 0.284 355 L C 0.352 177.254 176.870 0.053 0.000 1.013 355 L CA -0.580 54.311 54.840 0.085 0.000 0.824 355 L CB 1.590 43.721 42.059 0.121 0.000 1.221 355 L HN 0.938 nan 8.230 nan 0.000 0.418 356 A N 2.967 125.809 122.820 0.038 0.000 2.687 356 A HA -0.102 4.218 4.320 0.000 0.000 0.299 356 A C 1.315 178.913 177.584 0.024 0.000 1.497 356 A CA 0.891 52.944 52.037 0.026 0.000 0.751 356 A CB -1.868 17.146 19.000 0.024 0.000 1.048 356 A HN 1.624 nan 8.150 nan 0.000 0.464 357 G N -1.727 107.088 108.800 0.025 0.000 2.166 357 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 357 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 357 G C -0.214 174.701 174.900 0.025 0.000 0.986 357 G CA 1.008 46.121 45.100 0.022 0.000 0.683 357 G HN 1.409 nan 8.290 nan 0.000 0.527 358 E N 0.512 120.732 120.200 0.033 0.000 2.199 358 E HA 0.317 4.667 4.350 0.000 0.000 0.265 358 E C -0.437 176.192 176.600 0.048 0.000 0.882 358 E CA -1.029 55.391 56.400 0.033 0.000 0.759 358 E CB 0.972 30.688 29.700 0.026 0.000 1.148 358 E HN 0.185 nan 8.360 nan 0.000 0.412 359 N N 3.227 121.953 118.700 0.044 0.000 2.492 359 N HA 0.201 4.941 4.740 0.000 0.000 0.262 359 N C -0.405 175.142 175.510 0.062 0.000 1.202 359 N CA 0.716 53.801 53.050 0.058 0.000 0.926 359 N CB 0.669 39.183 38.487 0.045 0.000 1.078 359 N HN 0.439 nan 8.380 nan 0.000 0.454 360 M N 1.453 121.112 119.600 0.098 0.000 2.622 360 M HA 0.491 4.971 4.480 0.000 0.000 0.276 360 M C -0.917 175.451 176.300 0.113 0.000 1.265 360 M CA -0.659 54.677 55.300 0.059 0.000 0.850 360 M CB 2.319 34.920 32.600 0.002 0.000 1.720 360 M HN 0.185 nan 8.290 nan 0.000 0.465 361 I N 1.265 121.849 120.570 0.024 0.000 2.406 361 I HA 0.429 4.600 4.170 0.000 0.000 0.290 361 I C -1.475 174.637 176.117 -0.008 0.000 0.999 361 I CA -0.428 60.940 61.300 0.114 0.000 1.124 361 I CB 1.434 39.528 38.000 0.157 0.000 1.289 361 I HN 0.420 nan 8.210 nan 0.000 0.441 362 F N 5.589 125.572 119.950 0.055 0.000 2.427 362 F HA 0.429 4.956 4.527 0.000 0.000 0.346 362 F C 0.085 175.909 175.800 0.040 0.000 1.120 362 F CA -0.755 57.265 58.000 0.033 0.000 1.033 362 F CB 1.696 40.705 39.000 0.016 0.000 1.126 362 F HN -0.006 nan 8.300 nan 0.000 0.462 363 V N 4.345 124.342 119.914 0.139 0.000 2.284 363 V HA 0.308 4.428 4.120 0.000 0.000 0.274 363 V C -0.369 175.760 176.094 0.059 0.000 1.023 363 V CA -0.595 61.756 62.300 0.085 0.000 0.808 363 V CB 0.448 32.276 31.823 0.009 0.000 1.035 363 V HN 0.793 nan 8.190 nan 0.000 0.445 364 E N 2.455 122.697 120.200 0.070 0.000 2.339 364 E HA 0.745 5.095 4.350 0.000 0.000 0.262 364 E C 0.611 177.219 176.600 0.013 0.000 0.934 364 E CA -0.720 55.714 56.400 0.055 0.000 0.802 364 E CB 1.983 31.741 29.700 0.097 0.000 1.275 364 E HN 0.645 nan 8.360 nan 0.000 0.427 365 G N 0.257 109.075 108.800 0.030 0.000 2.198 365 G HA2 -0.278 3.682 3.960 0.000 0.000 0.257 365 G HA3 -0.278 3.682 3.960 0.000 0.000 0.257 365 G C 0.101 175.044 174.900 0.070 0.000 1.042 365 G CA 0.028 45.154 45.100 0.044 0.000 0.791 365 G HN 0.567 nan 8.290 nan 0.000 0.502 366 C N 0.185 119.519 119.300 0.057 0.000 2.656 366 C HA 0.423 4.883 4.460 0.000 0.000 0.391 366 C C 2.138 177.214 174.990 0.143 0.000 1.300 366 C CA -0.037 59.041 59.018 0.099 0.000 2.302 366 C CB 1.515 29.285 27.740 0.050 0.000 2.655 366 C HN 0.627 nan 8.230 nan 0.000 0.656 367 K N 1.748 122.265 120.400 0.195 0.000 1.978 367 K HA -0.104 4.217 4.320 0.000 0.000 0.221 367 K C 0.706 177.346 176.600 0.067 0.000 1.036 367 K CA 1.637 57.996 56.287 0.120 0.000 0.996 367 K CB -0.409 32.142 32.500 0.085 0.000 0.755 367 K HN 0.806 nan 8.250 nan 0.000 0.445 368 N N 1.516 120.247 118.700 0.052 0.000 2.990 368 N HA 0.215 4.955 4.740 0.000 0.000 0.288 368 N C -2.592 172.935 175.510 0.029 0.000 1.624 368 N CA -1.451 51.619 53.050 0.034 0.000 0.961 368 N CB 0.879 39.381 38.487 0.025 0.000 1.259 368 N HN 0.101 nan 8.380 nan 0.000 0.489 369 P HA -0.035 nan 4.420 nan 0.000 0.264 369 P C -0.237 177.064 177.300 0.001 0.000 1.183 369 P CA 0.085 63.191 63.100 0.010 0.000 0.763 369 P CB 1.031 32.733 31.700 0.003 0.000 0.807 370 K N 0.782 121.178 120.400 -0.007 0.000 2.358 370 K HA 0.366 4.686 4.320 0.000 0.000 0.197 370 K C 0.640 177.225 176.600 -0.026 0.000 1.025 370 K CA -0.038 56.243 56.287 -0.009 0.000 1.104 370 K CB 0.615 33.112 32.500 -0.005 0.000 0.855 370 K HN 0.570 nan 8.250 nan 0.000 0.531 371 A N 0.455 123.251 122.820 -0.039 0.000 2.449 371 A HA 0.696 5.016 4.320 0.000 0.000 0.302 371 A C -1.124 176.418 177.584 -0.071 0.000 1.048 371 A CA -0.604 51.395 52.037 -0.063 0.000 0.708 371 A CB 1.878 20.834 19.000 -0.073 0.000 1.274 371 A HN -0.080 nan 8.150 nan 0.000 0.410 372 V N 0.632 120.489 119.914 -0.095 0.000 3.181 372 V HA 0.856 4.977 4.120 0.000 0.000 0.308 372 V C -0.750 175.260 176.094 -0.139 0.000 1.214 372 V CA -0.273 61.970 62.300 -0.095 0.000 1.053 372 V CB 2.803 34.583 31.823 -0.073 0.000 1.069 372 V HN 1.035 nan 8.190 nan 0.000 0.441 373 T N 4.009 118.493 114.554 -0.117 0.000 2.879 373 T HA 0.578 4.928 4.350 0.000 0.000 0.290 373 T C -0.683 173.962 174.700 -0.091 0.000 0.993 373 T CA -0.065 61.951 62.100 -0.140 0.000 0.975 373 T CB 1.099 69.894 68.868 -0.122 0.000 0.981 373 T HN 0.451 nan 8.240 nan 0.000 0.439 374 I N 3.600 124.103 120.570 -0.111 0.000 2.297 374 I HA 0.314 4.484 4.170 0.000 0.000 0.291 374 I C -0.076 176.090 176.117 0.081 0.000 1.033 374 I CA -0.609 60.703 61.300 0.021 0.000 1.253 374 I CB 0.933 39.007 38.000 0.122 0.000 1.396 374 I HN 0.351 nan 8.210 nan 0.000 0.476 375 L N 8.128 129.394 121.223 0.071 0.000 2.278 375 L HA 0.458 4.799 4.340 0.000 0.000 0.287 375 L C -0.398 176.522 176.870 0.083 0.000 1.072 375 L CA -0.314 54.571 54.840 0.075 0.000 0.819 375 L CB 0.509 42.633 42.059 0.109 0.000 1.176 375 L HN 0.531 nan 8.230 nan 0.000 0.435 376 I N 5.615 126.232 120.570 0.079 0.000 2.336 376 I HA 0.394 4.564 4.170 0.000 0.000 0.292 376 I C -0.009 176.125 176.117 0.028 0.000 0.991 376 I CA -0.709 60.622 61.300 0.051 0.000 1.227 376 I CB 1.147 39.174 38.000 0.045 0.000 1.366 376 I HN 0.544 nan 8.210 nan 0.000 0.466 377 R N 3.870 124.374 120.500 0.007 0.000 2.856 377 R HA 0.894 5.234 4.340 0.000 0.000 0.258 377 R C -0.285 176.003 176.300 -0.022 0.000 1.066 377 R CA -1.097 55.003 56.100 -0.000 0.000 1.045 377 R CB 1.905 32.205 30.300 -0.000 0.000 1.178 377 R HN 0.862 nan 8.270 nan 0.000 0.499 378 G N -1.556 107.235 108.800 -0.015 0.000 2.442 378 G HA2 0.305 4.265 3.960 0.000 0.000 0.296 378 G HA3 0.305 4.265 3.960 0.000 0.000 0.296 378 G C 0.163 175.063 174.900 0.001 0.000 1.564 378 G CA -0.280 44.812 45.100 -0.015 0.000 0.828 378 G HN 0.519 nan 8.290 nan 0.000 0.571 379 G N -0.775 108.030 108.800 0.009 0.000 2.708 379 G HA2 0.380 4.340 3.960 0.000 0.000 0.210 379 G HA3 0.380 4.340 3.960 0.000 0.000 0.210 379 G C 0.542 175.456 174.900 0.024 0.000 1.141 379 G CA 1.558 46.669 45.100 0.017 0.000 0.788 379 G HN 0.882 nan 8.290 nan 0.000 0.531 380 T N -1.415 113.155 114.554 0.027 0.000 2.885 380 T HA 0.299 4.650 4.350 0.000 0.000 0.322 380 T C 0.265 174.979 174.700 0.022 0.000 1.387 380 T CA -0.589 61.535 62.100 0.039 0.000 1.041 380 T CB 2.203 71.113 68.868 0.070 0.000 1.287 380 T HN -0.015 nan 8.240 nan 0.000 0.491 381 E N 0.243 120.441 120.200 -0.003 0.000 2.077 381 E HA -0.086 4.265 4.350 0.000 0.000 0.193 381 E C 1.514 178.053 176.600 -0.101 0.000 0.989 381 E CA 1.573 57.929 56.400 -0.073 0.000 0.800 381 E CB -0.084 29.534 29.700 -0.137 0.000 0.746 381 E HN 0.614 nan 8.360 nan 0.000 0.452 382 H N -0.954 118.114 119.070 -0.004 0.000 2.387 382 H HA -0.069 4.487 4.556 0.000 0.000 0.299 382 H C 1.954 177.277 175.328 -0.008 0.000 1.090 382 H CA 1.354 57.398 56.048 -0.006 0.000 1.332 382 H CB 0.026 29.786 29.762 -0.004 0.000 1.386 382 H HN -0.020 nan 8.280 nan 0.000 0.516 383 V N 0.511 120.489 119.914 0.107 0.000 2.295 383 V HA -0.241 3.879 4.120 0.000 0.000 0.246 383 V C 2.312 178.419 176.094 0.021 0.000 1.049 383 V CA 1.839 64.174 62.300 0.058 0.000 1.024 383 V CB -0.415 31.436 31.823 0.045 0.000 0.648 383 V HN 0.415 nan 8.190 nan 0.000 0.447 384 I N 0.013 120.585 120.570 0.003 0.000 2.286 384 I HA -0.233 3.938 4.170 0.000 0.000 0.248 384 I C 2.236 178.332 176.117 -0.036 0.000 1.115 384 I CA 1.459 62.748 61.300 -0.018 0.000 1.392 384 I CB -0.385 37.604 38.000 -0.019 0.000 1.065 384 I HN 0.360 nan 8.210 nan 0.000 0.418 385 D N 0.359 120.737 120.400 -0.038 0.000 2.117 385 D HA -0.217 4.423 4.640 0.000 0.000 0.197 385 D C 2.038 178.310 176.300 -0.047 0.000 0.987 385 D CA 1.138 55.108 54.000 -0.050 0.000 0.829 385 D CB -0.164 40.605 40.800 -0.052 0.000 0.961 385 D HN 0.246 nan 8.370 nan 0.000 0.460 386 E N 0.616 120.807 120.200 -0.016 0.000 2.106 386 E HA -0.090 4.260 4.350 0.000 0.000 0.192 386 E C 2.020 178.594 176.600 -0.044 0.000 0.984 386 E CA 0.429 56.818 56.400 -0.018 0.000 0.806 386 E CB -0.190 29.518 29.700 0.013 0.000 0.750 386 E HN 0.004 nan 8.360 nan 0.000 0.458 387 V N 0.990 120.879 119.914 -0.043 0.000 2.407 387 V HA -0.228 3.893 4.120 0.000 0.000 0.248 387 V C 2.400 178.415 176.094 -0.132 0.000 1.055 387 V CA 2.140 64.406 62.300 -0.057 0.000 1.049 387 V CB -0.509 31.291 31.823 -0.039 0.000 0.662 387 V HN 0.392 nan 8.190 nan 0.000 0.455 388 E N 0.177 120.275 120.200 -0.171 0.000 2.051 388 E HA -0.234 4.117 4.350 0.000 0.000 0.192 388 E C 2.487 178.870 176.600 -0.362 0.000 0.991 388 E CA 1.212 57.409 56.400 -0.339 0.000 0.799 388 E CB -0.047 29.498 29.700 -0.258 0.000 0.748 388 E HN 0.509 nan 8.360 nan 0.000 0.449 389 R N -0.045 120.335 120.500 -0.201 0.000 2.096 389 R HA -0.128 4.213 4.340 0.000 0.000 0.235 389 R C 2.395 178.613 176.300 -0.137 0.000 1.127 389 R CA 1.115 57.124 56.100 -0.151 0.000 0.968 389 R CB -0.286 29.965 30.300 -0.082 0.000 0.861 389 R HN 0.177 nan 8.270 nan 0.000 0.440 390 A N 1.070 123.821 122.820 -0.115 0.000 1.902 390 A HA -0.125 4.196 4.320 0.000 0.000 0.217 390 A C 2.141 179.668 177.584 -0.095 0.000 1.181 390 A CA 1.117 53.109 52.037 -0.075 0.000 0.623 390 A CB -0.483 18.492 19.000 -0.042 0.000 0.818 390 A HN 0.191 nan 8.150 nan 0.000 0.443 391 L N -0.685 120.433 121.223 -0.176 0.000 2.141 391 L HA -0.185 4.155 4.340 0.000 0.000 0.209 391 L C 2.543 179.320 176.870 -0.155 0.000 1.094 391 L CA 1.359 56.097 54.840 -0.169 0.000 0.763 391 L CB -0.515 41.372 42.059 -0.287 0.000 0.908 391 L HN 0.496 nan 8.230 nan 0.000 0.437 392 E N -0.039 119.990 120.200 -0.286 0.000 2.077 392 E HA -0.212 4.139 4.350 0.000 0.000 0.193 392 E C 1.653 178.249 176.600 -0.007 0.000 0.989 392 E CA 1.243 57.576 56.400 -0.111 0.000 0.800 392 E CB -0.032 29.587 29.700 -0.136 0.000 0.746 392 E HN 0.485 nan 8.360 nan 0.000 0.452 393 D N 0.664 121.045 120.400 -0.032 0.000 2.097 393 D HA -0.114 4.526 4.640 0.000 0.000 0.197 393 D C 1.974 178.283 176.300 0.015 0.000 0.984 393 D CA 1.258 55.256 54.000 -0.005 0.000 0.826 393 D CB -0.295 40.497 40.800 -0.013 0.000 0.973 393 D HN 0.137 nan 8.370 nan 0.000 0.460 394 A N 0.885 123.714 122.820 0.016 0.000 1.883 394 A HA -0.163 4.157 4.320 0.000 0.000 0.217 394 A C 2.557 180.171 177.584 0.050 0.000 1.186 394 A CA 1.456 53.512 52.037 0.031 0.000 0.624 394 A CB -0.843 18.178 19.000 0.035 0.000 0.822 394 A HN 0.154 nan 8.150 nan 0.000 0.444 395 V N 0.117 120.082 119.914 0.086 0.000 2.407 395 V HA -0.244 3.876 4.120 0.000 0.000 0.248 395 V C 2.445 178.577 176.094 0.063 0.000 1.055 395 V CA 2.212 64.571 62.300 0.099 0.000 1.049 395 V CB -0.617 31.322 31.823 0.192 0.000 0.662 395 V HN 0.513 nan 8.190 nan 0.000 0.455 396 K N 0.215 120.650 120.400 0.058 0.000 2.057 396 K HA -0.114 4.206 4.320 0.000 0.000 0.206 396 K C 2.158 178.773 176.600 0.026 0.000 1.050 396 K CA 1.685 57.996 56.287 0.040 0.000 0.935 396 K CB -0.385 32.136 32.500 0.035 0.000 0.715 396 K HN 0.564 nan 8.250 nan 0.000 0.439 397 V N -1.371 118.556 119.914 0.022 0.000 2.427 397 V HA -0.149 3.971 4.120 0.000 0.000 0.248 397 V C 2.196 178.296 176.094 0.009 0.000 1.051 397 V CA 1.244 63.553 62.300 0.015 0.000 1.048 397 V CB -0.823 31.008 31.823 0.013 0.000 0.666 397 V HN -0.062 nan 8.190 nan 0.000 0.456 398 V N 0.826 120.746 119.914 0.009 0.000 2.407 398 V HA -0.272 3.848 4.120 0.000 0.000 0.248 398 V C 2.721 178.806 176.094 -0.016 0.000 1.055 398 V CA 2.657 64.953 62.300 -0.006 0.000 1.049 398 V CB -0.859 30.962 31.823 -0.005 0.000 0.662 398 V HN 0.716 nan 8.190 nan 0.000 0.455 399 K N 0.032 120.431 120.400 -0.002 0.000 2.026 399 K HA -0.233 4.088 4.320 0.000 0.000 0.208 399 K C 1.866 178.469 176.600 0.005 0.000 1.048 399 K CA 1.966 58.253 56.287 -0.000 0.000 0.929 399 K CB -0.317 32.192 32.500 0.015 0.000 0.713 399 K HN 0.426 nan 8.250 nan 0.000 0.439 400 D N 0.563 120.970 120.400 0.010 0.000 2.133 400 D HA -0.174 4.466 4.640 0.000 0.000 0.192 400 D C 1.980 178.287 176.300 0.012 0.000 1.001 400 D CA 1.468 55.476 54.000 0.014 0.000 0.844 400 D CB -0.249 40.559 40.800 0.013 0.000 0.944 400 D HN 0.113 nan 8.370 nan 0.000 0.447 401 V N 0.779 120.694 119.914 0.002 0.000 2.548 401 V HA -0.163 3.957 4.120 0.000 0.000 0.249 401 V C 2.461 178.552 176.094 -0.005 0.000 1.055 401 V CA 1.072 63.372 62.300 -0.001 0.000 1.065 401 V CB -0.322 31.496 31.823 -0.008 0.000 0.681 401 V HN 0.199 nan 8.190 nan 0.000 0.462 402 M N -0.709 118.874 119.600 -0.029 0.000 2.254 402 M HA -0.108 4.373 4.480 0.000 0.000 0.265 402 M C 2.136 178.475 176.300 0.065 0.000 1.066 402 M CA 1.582 56.848 55.300 -0.056 0.000 1.123 402 M CB -0.284 32.209 32.600 -0.179 0.000 1.388 402 M HN 0.399 nan 8.290 nan 0.000 0.425 403 E N 0.157 120.393 120.200 0.059 0.000 2.086 403 E HA -0.112 4.239 4.350 0.000 0.000 0.190 403 E C 1.117 177.757 176.600 0.067 0.000 0.975 403 E CA 0.794 57.244 56.400 0.083 0.000 0.813 403 E CB 0.171 29.905 29.700 0.057 0.000 0.768 403 E HN 0.466 nan 8.360 nan 0.000 0.457 404 D N -0.542 119.886 120.400 0.047 0.000 2.162 404 D HA 0.055 4.695 4.640 0.000 0.000 0.252 404 D C 1.184 177.510 176.300 0.044 0.000 1.095 404 D CA 1.406 55.429 54.000 0.038 0.000 0.928 404 D CB -0.186 40.630 40.800 0.026 0.000 0.989 404 D HN 0.276 nan 8.370 nan 0.000 0.401 405 G N -0.507 108.314 108.800 0.034 0.000 2.157 405 G HA2 0.309 4.270 3.960 0.000 0.000 0.114 405 G HA3 0.309 4.270 3.960 0.000 0.000 0.114 405 G C -0.348 174.566 174.900 0.024 0.000 1.041 405 G CA 0.110 45.230 45.100 0.034 0.000 0.714 405 G HN 0.635 nan 8.290 nan 0.000 0.492 406 A N -0.721 122.110 122.820 0.019 0.000 2.455 406 A HA 1.042 5.362 4.320 0.000 0.000 0.300 406 A C -0.067 177.525 177.584 0.014 0.000 1.040 406 A CA -0.141 51.905 52.037 0.016 0.000 0.697 406 A CB 2.208 21.217 19.000 0.015 0.000 1.265 406 A HN 1.877 nan 8.150 nan 0.000 0.407 407 V N -0.169 119.753 119.914 0.013 0.000 3.155 407 V HA 0.945 5.065 4.120 0.000 0.000 0.313 407 V C -0.786 175.317 176.094 0.015 0.000 1.162 407 V CA -0.963 61.345 62.300 0.013 0.000 1.048 407 V CB 1.653 33.483 31.823 0.012 0.000 1.092 407 V HN 0.874 nan 8.190 nan 0.000 0.447 408 L N 1.107 122.340 121.223 0.017 0.000 2.415 408 L HA 0.651 4.991 4.340 0.000 0.000 0.256 408 L C -2.643 174.242 176.870 0.025 0.000 1.010 408 L CA -1.882 52.970 54.840 0.022 0.000 0.826 408 L CB 3.200 45.272 42.059 0.021 0.000 1.405 408 L HN 0.530 nan 8.230 nan 0.000 0.410 409 P HA 0.212 nan 4.420 nan 0.000 0.274 409 P C -0.920 176.401 177.300 0.034 0.000 1.246 409 P CA -0.137 62.984 63.100 0.036 0.000 0.795 409 P CB 1.550 33.278 31.700 0.048 0.000 1.006 410 A N 0.857 123.697 122.820 0.033 0.000 3.847 410 A HA 0.664 4.985 4.320 0.000 0.000 0.152 410 A C 1.148 178.748 177.584 0.027 0.000 1.527 410 A CA -0.038 52.015 52.037 0.026 0.000 1.022 410 A CB -0.884 18.131 19.000 0.025 0.000 1.715 410 A HN 0.662 nan 8.150 nan 0.000 0.650 411 G N -1.761 107.050 108.800 0.018 0.000 2.321 411 G HA2 0.182 4.142 3.960 0.000 0.000 0.287 411 G HA3 0.182 4.142 3.960 0.000 0.000 0.287 411 G C 1.660 176.562 174.900 0.003 0.000 1.018 411 G CA 1.429 46.536 45.100 0.010 0.000 0.855 411 G HN 2.595 nan 8.290 nan 0.000 0.507 412 G N -1.778 107.018 108.800 -0.007 0.000 2.184 412 G HA2 0.031 3.991 3.960 0.000 0.000 0.264 412 G HA3 0.031 3.991 3.960 0.000 0.000 0.264 412 G C 1.686 176.571 174.900 -0.025 0.000 0.975 412 G CA 1.359 46.445 45.100 -0.023 0.000 0.642 412 G HN 2.052 nan 8.290 nan 0.000 0.536 413 A N 1.064 123.894 122.820 0.016 0.000 1.883 413 A HA 0.161 4.481 4.320 0.000 0.000 0.217 413 A C 0.636 178.234 177.584 0.023 0.000 1.186 413 A CA 2.551 54.625 52.037 0.061 0.000 0.624 413 A CB -1.085 17.993 19.000 0.130 0.000 0.822 413 A HN 0.471 nan 8.150 nan 0.000 0.444 414 P HA -0.160 nan 4.420 nan 0.000 0.216 414 P C 1.160 178.443 177.300 -0.028 0.000 1.153 414 P CA 1.431 64.538 63.100 0.012 0.000 0.848 414 P CB -0.096 31.613 31.700 0.014 0.000 0.787 415 E N -0.233 119.939 120.200 -0.047 0.000 2.204 415 E HA -0.106 4.244 4.350 0.000 0.000 0.194 415 E C 2.044 178.583 176.600 -0.102 0.000 0.989 415 E CA 0.999 57.363 56.400 -0.060 0.000 0.824 415 E CB -1.158 28.506 29.700 -0.060 0.000 0.756 415 E HN 0.327 nan 8.360 nan 0.000 0.477 416 I N 1.348 121.809 120.570 -0.182 0.000 2.286 416 I HA -0.225 3.945 4.170 0.000 0.000 0.245 416 I C 2.675 178.587 176.117 -0.343 0.000 1.104 416 I CA 1.296 62.415 61.300 -0.301 0.000 1.397 416 I CB -0.158 37.552 38.000 -0.483 0.000 1.072 416 I HN 0.044 nan 8.210 nan 0.000 0.417 417 E N 1.562 121.554 120.200 -0.347 0.000 2.038 417 E HA -0.218 4.132 4.350 0.000 0.000 0.195 417 E C 2.161 178.742 176.600 -0.031 0.000 1.000 417 E CA 1.644 57.989 56.400 -0.092 0.000 0.803 417 E CB -0.344 29.410 29.700 0.090 0.000 0.750 417 E HN 0.374 nan 8.360 nan 0.000 0.448 418 L N -0.063 121.144 121.223 -0.026 0.000 2.012 418 L HA -0.219 4.121 4.340 0.000 0.000 0.210 418 L C 2.590 179.474 176.870 0.023 0.000 1.073 418 L CA 1.311 56.157 54.840 0.009 0.000 0.748 418 L CB -0.745 41.330 42.059 0.027 0.000 0.891 418 L HN 0.267 nan 8.230 nan 0.000 0.431 419 A N 0.320 123.139 122.820 -0.002 0.000 1.883 419 A HA -0.226 4.094 4.320 0.000 0.000 0.217 419 A C 2.200 179.797 177.584 0.022 0.000 1.186 419 A CA 1.851 53.897 52.037 0.015 0.000 0.624 419 A CB -0.768 18.219 19.000 -0.022 0.000 0.822 419 A HN 0.386 nan 8.150 nan 0.000 0.444 420 I N -1.107 119.462 120.570 -0.002 0.000 2.226 420 I HA -0.267 3.903 4.170 0.000 0.000 0.245 420 I C 2.811 178.955 176.117 0.045 0.000 1.100 420 I CA 1.461 62.774 61.300 0.021 0.000 1.374 420 I CB -0.326 37.690 38.000 0.026 0.000 1.057 420 I HN 0.295 nan 8.210 nan 0.000 0.413 421 R N 0.400 120.927 120.500 0.045 0.000 2.093 421 R HA -0.002 4.338 4.340 0.000 0.000 0.224 421 R C 2.293 178.642 176.300 0.083 0.000 1.101 421 R CA 0.952 57.084 56.100 0.054 0.000 0.979 421 R CB -0.232 30.087 30.300 0.031 0.000 0.877 421 R HN 0.350 nan 8.270 nan 0.000 0.441 422 L N 0.462 121.736 121.223 0.085 0.000 2.201 422 L HA -0.153 4.187 4.340 0.000 0.000 0.212 422 L C 1.739 178.701 176.870 0.154 0.000 1.105 422 L CA 1.035 55.959 54.840 0.139 0.000 0.775 422 L CB -0.348 41.787 42.059 0.126 0.000 0.913 422 L HN 0.104 nan 8.230 nan 0.000 0.440 423 D N -0.239 120.223 120.400 0.104 0.000 2.144 423 D HA -0.175 4.465 4.640 0.000 0.000 0.200 423 D C 2.214 178.557 176.300 0.072 0.000 0.978 423 D CA 0.886 54.933 54.000 0.079 0.000 0.833 423 D CB 0.243 41.077 40.800 0.057 0.000 0.961 423 D HN 0.129 nan 8.370 nan 0.000 0.470 424 E N -0.634 119.617 120.200 0.085 0.000 2.072 424 E HA -0.160 4.190 4.350 0.000 0.000 0.190 424 E C 1.898 178.560 176.600 0.103 0.000 0.982 424 E CA 0.457 56.903 56.400 0.077 0.000 0.803 424 E CB -0.540 29.206 29.700 0.075 0.000 0.755 424 E HN 0.443 nan 8.360 nan 0.000 0.453 425 Y N 1.724 122.025 120.300 0.002 0.000 2.165 425 Y HA -0.244 4.306 4.550 0.001 0.000 0.286 425 Y C 2.175 178.072 175.900 -0.005 0.000 1.155 425 Y CA 1.423 59.519 58.100 -0.007 0.000 1.164 425 Y CB -0.628 37.820 38.460 -0.021 0.000 0.978 425 Y HN 0.005 nan 8.280 nan 0.000 0.513 426 A N 0.587 123.365 122.820 -0.070 0.000 1.873 426 A HA -0.279 4.041 4.320 0.000 0.000 0.218 426 A C 2.295 179.793 177.584 -0.144 0.000 1.193 426 A CA 2.347 54.296 52.037 -0.146 0.000 0.629 426 A CB -0.726 18.262 19.000 -0.020 0.000 0.826 426 A HN 0.541 nan 8.150 nan 0.000 0.447 427 K N -0.276 120.084 120.400 -0.067 0.000 2.103 427 K HA -0.236 4.084 4.320 0.000 0.000 0.207 427 K C 2.263 178.821 176.600 -0.071 0.000 1.048 427 K CA 1.771 58.028 56.287 -0.049 0.000 0.930 427 K CB -0.242 32.251 32.500 -0.012 0.000 0.716 427 K HN 0.890 nan 8.250 nan 0.000 0.444 428 Q N 0.017 119.763 119.800 -0.090 0.000 2.378 428 Q HA -0.024 4.316 4.340 0.000 0.000 0.205 428 Q C 1.678 177.593 176.000 -0.142 0.000 0.954 428 Q CA 0.846 56.599 55.803 -0.082 0.000 0.901 428 Q CB 0.108 28.832 28.738 -0.024 0.000 0.981 428 Q HN 0.030 nan 8.270 nan 0.000 0.483 429 V N 0.668 120.431 119.914 -0.250 0.000 2.685 429 V HA 0.131 4.252 4.120 0.000 0.000 0.244 429 V C 1.291 177.299 176.094 -0.143 0.000 1.054 429 V CA 0.975 63.126 62.300 -0.248 0.000 1.076 429 V CB -0.630 30.947 31.823 -0.410 0.000 0.725 429 V HN 0.652 nan 8.190 nan 0.000 0.467 430 G N -0.179 108.547 108.800 -0.123 0.000 2.914 430 G HA2 0.260 4.221 3.960 0.000 0.000 0.254 430 G HA3 0.260 4.221 3.960 0.000 0.000 0.254 430 G C 0.559 175.423 174.900 -0.060 0.000 1.449 430 G CA -0.246 44.810 45.100 -0.073 0.000 0.925 430 G HN 1.776 nan 8.290 nan 0.000 0.555 431 G N -1.269 107.507 108.800 -0.039 0.000 2.681 431 G HA2 -0.052 3.909 3.960 0.000 0.000 0.220 431 G HA3 -0.052 3.909 3.960 0.000 0.000 0.220 431 G C 0.761 175.648 174.900 -0.022 0.000 1.353 431 G CA 0.808 45.890 45.100 -0.029 0.000 0.872 431 G HN 1.388 nan 8.290 nan 0.000 0.557 432 K N 0.480 120.870 120.400 -0.016 0.000 2.217 432 K HA -0.001 4.319 4.320 0.000 0.000 0.202 432 K C 2.303 178.898 176.600 -0.007 0.000 1.051 432 K CA 1.871 58.154 56.287 -0.008 0.000 0.952 432 K CB -0.079 32.419 32.500 -0.003 0.000 0.736 432 K HN 0.532 nan 8.250 nan 0.000 0.453 433 E N 1.032 121.221 120.200 -0.017 0.000 2.106 433 E HA -0.139 4.211 4.350 0.000 0.000 0.192 433 E C 1.889 178.479 176.600 -0.018 0.000 0.984 433 E CA 1.203 57.593 56.400 -0.016 0.000 0.806 433 E CB -0.288 29.392 29.700 -0.033 0.000 0.750 433 E HN 0.304 nan 8.360 nan 0.000 0.458 434 A N 0.660 123.456 122.820 -0.041 0.000 1.972 434 A HA -0.124 4.196 4.320 0.000 0.000 0.219 434 A C 2.025 179.613 177.584 0.007 0.000 1.169 434 A CA 0.916 52.924 52.037 -0.048 0.000 0.635 434 A CB -0.482 18.480 19.000 -0.063 0.000 0.810 434 A HN 0.177 nan 8.150 nan 0.000 0.446 435 L N -0.451 120.781 121.223 0.016 0.000 2.046 435 L HA -0.139 4.202 4.340 0.000 0.000 0.208 435 L C 2.906 179.826 176.870 0.084 0.000 1.077 435 L CA 1.960 56.823 54.840 0.039 0.000 0.747 435 L CB -0.845 41.228 42.059 0.023 0.000 0.896 435 L HN 0.399 nan 8.230 nan 0.000 0.432 436 A N -0.890 121.984 122.820 0.090 0.000 1.929 436 A HA -0.113 4.207 4.320 0.000 0.000 0.216 436 A C 2.277 180.063 177.584 0.336 0.000 1.176 436 A CA 1.410 53.556 52.037 0.182 0.000 0.628 436 A CB -0.630 18.417 19.000 0.080 0.000 0.816 436 A HN 0.380 nan 8.150 nan 0.000 0.444 437 I N -0.503 120.183 120.570 0.193 0.000 2.286 437 I HA -0.250 3.921 4.170 0.000 0.000 0.248 437 I C 2.466 178.696 176.117 0.188 0.000 1.115 437 I CA 1.454 62.850 61.300 0.159 0.000 1.392 437 I CB -0.352 37.675 38.000 0.045 0.000 1.065 437 I HN 0.429 nan 8.210 nan 0.000 0.418 438 E N 0.772 121.059 120.200 0.145 0.000 2.072 438 E HA -0.209 4.141 4.350 0.000 0.000 0.191 438 E C 1.835 178.528 176.600 0.154 0.000 0.985 438 E CA 1.227 57.702 56.400 0.124 0.000 0.801 438 E CB -0.011 29.738 29.700 0.080 0.000 0.750 438 E HN 0.420 nan 8.360 nan 0.000 0.452 439 N N 0.012 118.832 118.700 0.201 0.000 2.244 439 N HA -0.131 4.610 4.740 0.000 0.000 0.183 439 N C 1.366 176.998 175.510 0.203 0.000 1.016 439 N CA 0.650 53.823 53.050 0.205 0.000 0.866 439 N CB -0.228 38.410 38.487 0.253 0.000 0.980 439 N HN 0.130 nan 8.380 nan 0.000 0.430 440 F N 1.067 121.053 119.950 0.060 0.000 2.146 440 F HA -0.058 4.469 4.527 0.000 0.000 0.298 440 F C 2.102 177.835 175.800 -0.111 0.000 1.096 440 F CA 1.129 59.007 58.000 -0.204 0.000 1.275 440 F CB -0.075 38.747 39.000 -0.296 0.000 1.008 440 F HN 0.038 nan 8.300 nan 0.000 0.480 441 A N -0.400 122.594 122.820 0.290 0.000 1.930 441 A HA -0.225 4.095 4.320 0.000 0.000 0.217 441 A C 1.799 179.414 177.584 0.053 0.000 1.175 441 A CA 1.956 54.100 52.037 0.178 0.000 0.627 441 A CB -1.077 18.012 19.000 0.147 0.000 0.815 441 A HN 0.502 nan 8.150 nan 0.000 0.443 442 D N -0.311 120.115 120.400 0.043 0.000 2.178 442 D HA 0.018 4.658 4.640 0.000 0.000 0.202 442 D C 1.980 178.256 176.300 -0.040 0.000 0.974 442 D CA 1.356 55.360 54.000 0.007 0.000 0.841 442 D CB -0.152 40.663 40.800 0.025 0.000 0.953 442 D HN 0.325 nan 8.370 nan 0.000 0.478 443 A N 0.342 123.111 122.820 -0.085 0.000 1.902 443 A HA -0.096 4.224 4.320 0.000 0.000 0.217 443 A C 2.308 179.790 177.584 -0.170 0.000 1.181 443 A CA 0.993 52.939 52.037 -0.151 0.000 0.623 443 A CB -0.913 17.923 19.000 -0.273 0.000 0.818 443 A HN 0.380 nan 8.150 nan 0.000 0.443 444 L N -0.763 120.349 121.223 -0.185 0.000 2.351 444 L HA -0.204 4.136 4.340 0.000 0.000 0.220 444 L C 2.028 178.840 176.870 -0.098 0.000 1.127 444 L CA 1.332 56.083 54.840 -0.148 0.000 0.786 444 L CB -0.491 41.509 42.059 -0.098 0.000 0.914 444 L HN 0.412 nan 8.230 nan 0.000 0.443 445 K N 0.222 120.574 120.400 -0.080 0.000 2.486 445 K HA -0.060 4.260 4.320 0.000 0.000 0.194 445 K C 1.759 178.322 176.600 -0.062 0.000 1.033 445 K CA 0.637 56.885 56.287 -0.064 0.000 1.004 445 K CB -0.064 32.407 32.500 -0.049 0.000 0.798 445 K HN 0.314 nan 8.250 nan 0.000 0.495 446 I N -0.170 120.358 120.570 -0.071 0.000 2.567 446 I HA -0.222 3.948 4.170 0.000 0.000 0.257 446 I C 1.691 177.772 176.117 -0.060 0.000 1.184 446 I CA 1.041 62.304 61.300 -0.063 0.000 1.451 446 I CB -0.489 37.470 38.000 -0.068 0.000 1.089 446 I HN -0.005 nan 8.210 nan 0.000 0.441 447 I N 1.404 121.936 120.570 -0.063 0.000 2.133 447 I HA -0.088 4.082 4.170 0.000 0.000 0.238 447 I C 0.189 176.275 176.117 -0.050 0.000 1.074 447 I CA 1.532 62.798 61.300 -0.056 0.000 1.342 447 I CB -2.717 35.249 38.000 -0.055 0.000 1.053 447 I HN 0.178 nan 8.210 nan 0.000 0.404 448 P HA -0.182 nan 4.420 nan 0.000 0.215 448 P C 1.760 179.034 177.300 -0.044 0.000 1.153 448 P CA 1.633 64.707 63.100 -0.044 0.000 0.853 448 P CB -0.082 31.591 31.700 -0.045 0.000 0.788 449 K N -0.187 120.186 120.400 -0.044 0.000 2.032 449 K HA -0.158 4.162 4.320 0.000 0.000 0.209 449 K C 1.944 178.518 176.600 -0.043 0.000 1.048 449 K CA 2.384 58.647 56.287 -0.041 0.000 0.927 449 K CB -0.702 31.774 32.500 -0.039 0.000 0.712 449 K HN 0.195 nan 8.250 nan 0.000 0.441 450 T N -0.856 113.670 114.554 -0.047 0.000 2.985 450 T HA -0.016 4.334 4.350 0.000 0.000 0.266 450 T C 2.021 176.688 174.700 -0.054 0.000 1.076 450 T CA 0.651 62.722 62.100 -0.048 0.000 1.135 450 T CB -0.246 68.594 68.868 -0.047 0.000 0.890 450 T HN 0.179 nan 8.240 nan 0.000 0.480 451 L N 0.819 122.008 121.223 -0.057 0.000 2.046 451 L HA 0.002 4.343 4.340 0.000 0.000 0.208 451 L C 3.303 180.125 176.870 -0.080 0.000 1.077 451 L CA 1.426 56.224 54.840 -0.070 0.000 0.747 451 L CB -0.700 41.321 42.059 -0.064 0.000 0.896 451 L HN 0.423 nan 8.230 nan 0.000 0.432 452 A N -0.512 122.270 122.820 -0.064 0.000 1.872 452 A HA -0.217 4.103 4.320 0.000 0.000 0.214 452 A C 2.229 179.778 177.584 -0.057 0.000 1.187 452 A CA 1.460 53.460 52.037 -0.061 0.000 0.614 452 A CB -0.453 18.520 19.000 -0.045 0.000 0.826 452 A HN 0.417 nan 8.150 nan 0.000 0.442 453 E N 0.130 120.300 120.200 -0.050 0.000 2.038 453 E HA -0.253 4.098 4.350 0.000 0.000 0.195 453 E C 1.642 178.213 176.600 -0.049 0.000 1.000 453 E CA 1.521 57.895 56.400 -0.044 0.000 0.803 453 E CB -0.158 29.518 29.700 -0.039 0.000 0.750 453 E HN 0.533 nan 8.360 nan 0.000 0.448 454 N N 0.124 118.791 118.700 -0.056 0.000 2.272 454 N HA -0.142 4.598 4.740 0.000 0.000 0.185 454 N C 1.250 176.717 175.510 -0.071 0.000 1.014 454 N CA 1.190 54.204 53.050 -0.059 0.000 0.870 454 N CB -0.252 38.197 38.487 -0.064 0.000 0.975 454 N HN 0.225 nan 8.380 nan 0.000 0.433 455 A N -0.359 122.409 122.820 -0.086 0.000 2.251 455 A HA 0.401 4.721 4.320 0.000 0.000 0.209 455 A C 1.528 179.072 177.584 -0.066 0.000 1.187 455 A CA 0.776 52.754 52.037 -0.099 0.000 0.823 455 A CB -0.329 18.589 19.000 -0.136 0.000 0.846 455 A HN 0.297 nan 8.150 nan 0.000 0.486 456 G N -1.148 107.622 108.800 -0.050 0.000 2.148 456 G HA2 -0.228 3.733 3.960 0.000 0.000 0.254 456 G HA3 -0.228 3.733 3.960 0.000 0.000 0.254 456 G C 0.148 175.030 174.900 -0.031 0.000 0.981 456 G CA 0.473 45.552 45.100 -0.036 0.000 0.670 456 G HN 0.448 nan 8.290 nan 0.000 0.528 457 L N 0.054 121.256 121.223 -0.036 0.000 2.468 457 L HA 0.456 4.797 4.340 0.000 0.000 0.254 457 L C 0.653 177.508 176.870 -0.024 0.000 1.171 457 L CA -0.841 53.982 54.840 -0.028 0.000 0.809 457 L CB 0.446 42.485 42.059 -0.033 0.000 1.155 457 L HN 0.089 nan 8.230 nan 0.000 0.473 458 D N 0.203 120.593 120.400 -0.018 0.000 2.344 458 D HA 0.025 4.665 4.640 0.000 0.000 0.253 458 D C 0.917 177.207 176.300 -0.017 0.000 1.255 458 D CA 0.049 54.040 54.000 -0.015 0.000 0.894 458 D CB 1.204 41.998 40.800 -0.011 0.000 1.067 458 D HN 0.458 nan 8.370 nan 0.000 0.492 459 T N 2.732 117.274 114.554 -0.020 0.000 2.665 459 T HA -0.141 4.210 4.350 0.000 0.000 0.268 459 T C 1.985 176.674 174.700 -0.017 0.000 1.035 459 T CA 1.255 63.343 62.100 -0.021 0.000 1.151 459 T CB 0.008 68.862 68.868 -0.023 0.000 0.862 459 T HN 0.331 nan 8.240 nan 0.000 0.438 460 V N 1.407 121.313 119.914 -0.014 0.000 2.343 460 V HA -0.169 3.951 4.120 0.000 0.000 0.247 460 V C 2.439 178.528 176.094 -0.008 0.000 1.051 460 V CA 1.747 64.041 62.300 -0.010 0.000 1.036 460 V CB -0.548 31.270 31.823 -0.008 0.000 0.654 460 V HN 0.579 nan 8.190 nan 0.000 0.451 461 E N -0.900 119.296 120.200 -0.007 0.000 2.112 461 E HA -0.129 4.221 4.350 0.000 0.000 0.190 461 E C 2.295 178.893 176.600 -0.003 0.000 0.979 461 E CA 0.909 57.307 56.400 -0.004 0.000 0.814 461 E CB -0.173 29.526 29.700 -0.003 0.000 0.762 461 E HN 0.369 nan 8.360 nan 0.000 0.460 462 M N 0.490 120.086 119.600 -0.007 0.000 2.117 462 M HA -0.135 4.345 4.480 0.000 0.000 0.262 462 M C 2.270 178.567 176.300 -0.005 0.000 1.065 462 M CA 1.106 56.402 55.300 -0.007 0.000 1.114 462 M CB -0.702 31.889 32.600 -0.014 0.000 1.361 462 M HN 0.142 nan 8.290 nan 0.000 0.408 463 L N -0.549 120.668 121.223 -0.010 0.000 2.042 463 L HA -0.148 4.193 4.340 0.000 0.000 0.210 463 L C 2.554 179.422 176.870 -0.003 0.000 1.076 463 L CA 1.297 56.130 54.840 -0.011 0.000 0.749 463 L CB -1.287 40.763 42.059 -0.015 0.000 0.893 463 L HN 0.051 nan 8.230 nan 0.000 0.432 464 V N -0.586 119.328 119.914 -0.000 0.000 2.295 464 V HA -0.331 3.789 4.120 0.000 0.000 0.246 464 V C 2.488 178.589 176.094 0.012 0.000 1.049 464 V CA 1.810 64.113 62.300 0.005 0.000 1.024 464 V CB -0.546 31.280 31.823 0.005 0.000 0.648 464 V HN 0.447 nan 8.190 nan 0.000 0.447 465 K N -0.333 120.074 120.400 0.011 0.000 2.057 465 K HA -0.124 4.196 4.320 0.000 0.000 0.207 465 K C 2.015 178.631 176.600 0.027 0.000 1.049 465 K CA 1.457 57.754 56.287 0.017 0.000 0.931 465 K CB -0.370 32.139 32.500 0.013 0.000 0.714 465 K HN 0.367 nan 8.250 nan 0.000 0.440 466 V N 1.685 121.615 119.914 0.026 0.000 2.307 466 V HA -0.219 3.901 4.120 0.000 0.000 0.245 466 V C 2.179 178.313 176.094 0.066 0.000 1.045 466 V CA 1.555 63.880 62.300 0.043 0.000 1.024 466 V CB -0.423 31.414 31.823 0.024 0.000 0.651 466 V HN 0.264 nan 8.190 nan 0.000 0.449 467 I N 0.103 120.695 120.570 0.036 0.000 2.286 467 I HA -0.237 3.933 4.170 0.000 0.000 0.248 467 I C 2.718 178.879 176.117 0.073 0.000 1.115 467 I CA 1.748 63.072 61.300 0.039 0.000 1.392 467 I CB -0.359 37.646 38.000 0.008 0.000 1.065 467 I HN 0.327 nan 8.210 nan 0.000 0.418 468 S N 0.327 116.059 115.700 0.053 0.000 2.345 468 S HA -0.169 4.301 4.470 0.000 0.000 0.220 468 S C 2.004 176.638 174.600 0.056 0.000 1.031 468 S CA 1.214 59.443 58.200 0.048 0.000 0.996 468 S CB -0.121 63.098 63.200 0.031 0.000 0.882 468 S HN 0.329 nan 8.310 nan 0.000 0.445 469 E N 0.251 120.484 120.200 0.056 0.000 2.085 469 E HA -0.197 4.153 4.350 0.000 0.000 0.194 469 E C 1.898 178.529 176.600 0.051 0.000 0.994 469 E CA 1.424 57.850 56.400 0.044 0.000 0.801 469 E CB -0.664 29.060 29.700 0.041 0.000 0.743 469 E HN 0.752 nan 8.360 nan 0.000 0.453 470 H N 0.995 120.069 119.070 0.006 0.000 2.352 470 H HA -0.039 4.517 4.556 0.000 0.000 0.299 470 H C 1.977 177.310 175.328 0.008 0.000 1.097 470 H CA 1.886 57.938 56.048 0.007 0.000 1.311 470 H CB 0.252 30.018 29.762 0.007 0.000 1.377 470 H HN -0.029 nan 8.280 nan 0.000 0.504 471 K N -0.389 120.098 120.400 0.145 0.000 2.148 471 K HA -0.095 4.225 4.320 0.000 0.000 0.204 471 K C 1.810 178.424 176.600 0.023 0.000 1.050 471 K CA 1.117 57.457 56.287 0.088 0.000 0.942 471 K CB 0.145 32.691 32.500 0.075 0.000 0.724 471 K HN 0.377 nan 8.250 nan 0.000 0.446 472 N N 0.497 119.203 118.700 0.010 0.000 2.220 472 N HA -0.031 4.709 4.740 0.000 0.000 0.182 472 N C 1.471 176.962 175.510 -0.033 0.000 1.023 472 N CA 1.036 54.083 53.050 -0.006 0.000 0.856 472 N CB 0.169 38.657 38.487 0.001 0.000 0.997 472 N HN 0.144 nan 8.380 nan 0.000 0.429 473 R N 0.009 120.474 120.500 -0.059 0.000 2.290 473 R HA 0.288 4.628 4.340 0.000 0.000 0.197 473 R C 0.803 177.018 176.300 -0.142 0.000 0.913 473 R CA 0.384 56.436 56.100 -0.081 0.000 1.040 473 R CB 0.679 30.942 30.300 -0.063 0.000 0.992 473 R HN 0.155 nan 8.270 nan 0.000 0.500 474 G N 0.667 109.318 108.800 -0.248 0.000 2.498 474 G HA2 -0.236 3.724 3.960 0.000 0.000 0.651 474 G HA3 -0.236 3.724 3.960 0.000 0.000 0.651 474 G C 0.168 174.687 174.900 -0.635 0.000 1.284 474 G CA -0.332 44.571 45.100 -0.329 0.000 0.950 474 G HN 0.085 nan 8.290 nan 0.000 0.511 475 L N 0.774 121.801 121.223 -0.326 0.000 2.064 475 L HA 0.039 4.379 4.340 0.000 0.000 0.216 475 L C 2.681 179.526 176.870 -0.042 0.000 1.077 475 L CA 3.776 58.542 54.840 -0.122 0.000 0.766 475 L CB -0.827 41.233 42.059 0.002 0.000 0.890 475 L HN 1.539 nan 8.230 nan 0.000 0.435 476 G N -0.317 108.431 108.800 -0.087 0.000 2.598 476 G HA2 -0.001 3.960 3.960 0.000 0.000 0.215 476 G HA3 -0.001 3.960 3.960 0.000 0.000 0.215 476 G C 0.767 175.675 174.900 0.013 0.000 1.131 476 G CA 0.013 45.104 45.100 -0.015 0.000 0.785 476 G HN 0.307 nan 8.290 nan 0.000 0.539 477 I N 1.966 122.515 120.570 -0.036 0.000 2.436 477 I HA 0.394 4.564 4.170 0.000 0.000 0.289 477 I C 0.908 177.172 176.117 0.245 0.000 1.083 477 I CA -0.360 60.990 61.300 0.082 0.000 1.372 477 I CB 0.086 38.100 38.000 0.024 0.000 1.408 477 I HN 0.012 nan 8.210 nan 0.000 0.516 478 G N 6.604 115.479 108.800 0.125 0.000 3.022 478 G HA2 0.709 4.669 3.960 0.000 0.000 0.284 478 G HA3 0.709 4.669 3.960 0.000 0.000 0.284 478 G C -0.776 174.156 174.900 0.053 0.000 1.375 478 G CA -0.747 44.406 45.100 0.089 0.000 0.902 478 G HN 0.379 nan 8.290 nan 0.000 0.538 479 I N 0.750 121.336 120.570 0.026 0.000 2.396 479 I HA 0.228 4.398 4.170 0.000 0.000 0.292 479 I C -0.813 175.310 176.117 0.010 0.000 0.999 479 I CA -0.413 60.894 61.300 0.011 0.000 1.310 479 I CB 1.751 39.743 38.000 -0.013 0.000 1.404 479 I HN 0.279 nan 8.210 nan 0.000 0.496 480 D N 5.633 126.044 120.400 0.018 0.000 2.454 480 D HA 0.158 4.799 4.640 0.000 0.000 0.225 480 D C 0.781 177.076 176.300 -0.008 0.000 1.081 480 D CA -0.556 53.469 54.000 0.041 0.000 0.864 480 D CB 1.597 42.444 40.800 0.078 0.000 1.040 480 D HN 0.342 nan 8.370 nan 0.000 0.517 481 V N 1.900 121.743 119.914 -0.117 0.000 3.078 481 V HA -0.018 4.102 4.120 0.000 0.000 0.265 481 V C 1.414 177.338 176.094 -0.283 0.000 1.122 481 V CA 0.893 63.050 62.300 -0.238 0.000 1.141 481 V CB -1.107 30.499 31.823 -0.361 0.000 0.735 481 V HN 0.282 nan 8.190 nan 0.000 0.498 482 F N 0.777 120.725 119.950 -0.004 0.000 2.220 482 F HA 0.258 4.785 4.527 0.000 0.000 0.290 482 F C 2.425 178.223 175.800 -0.004 0.000 1.080 482 F CA 1.371 59.368 58.000 -0.005 0.000 1.318 482 F CB -0.379 38.618 39.000 -0.005 0.000 1.063 482 F HN 0.138 nan 8.300 nan 0.000 0.498 483 E N -0.147 120.170 120.200 0.194 0.000 2.358 483 E HA 0.144 4.494 4.350 0.000 0.000 0.195 483 E C 1.396 178.031 176.600 0.059 0.000 1.010 483 E CA 0.706 57.169 56.400 0.105 0.000 0.856 483 E CB -0.300 29.451 29.700 0.085 0.000 0.795 483 E HN 0.303 nan 8.360 nan 0.000 0.504 484 G N 1.287 110.110 108.800 0.039 0.000 2.272 484 G HA2 -0.338 3.622 3.960 0.000 0.000 0.280 484 G HA3 -0.338 3.622 3.960 0.000 0.000 0.280 484 G C -0.210 174.697 174.900 0.012 0.000 1.067 484 G CA 0.955 46.061 45.100 0.010 0.000 0.902 484 G HN 0.375 nan 8.290 nan 0.000 0.500 485 K N -2.330 118.081 120.400 0.018 0.000 2.642 485 K HA 0.665 4.986 4.320 0.000 0.000 0.290 485 K C -3.428 173.186 176.600 0.024 0.000 1.006 485 K CA -2.108 54.190 56.287 0.018 0.000 0.869 485 K CB 1.037 33.550 32.500 0.021 0.000 1.499 485 K HN -0.066 nan 8.250 nan 0.000 0.403 486 P HA 0.197 nan 4.420 nan 0.000 0.267 486 P C -1.241 176.079 177.300 0.034 0.000 1.200 486 P CA -0.032 63.087 63.100 0.033 0.000 0.772 486 P CB 0.879 32.600 31.700 0.035 0.000 0.855 487 A N 1.265 124.108 122.820 0.039 0.000 2.608 487 A HA 0.394 4.714 4.320 0.000 0.000 0.292 487 A C -1.328 176.276 177.584 0.032 0.000 1.066 487 A CA -0.509 51.548 52.037 0.034 0.000 0.676 487 A CB 1.008 20.032 19.000 0.041 0.000 1.277 487 A HN 0.442 nan 8.150 nan 0.000 0.413 488 D N 2.494 122.906 120.400 0.020 0.000 2.374 488 D HA 0.195 4.835 4.640 0.000 0.000 0.240 488 D C 1.030 177.344 176.300 0.022 0.000 1.229 488 D CA -0.377 53.631 54.000 0.012 0.000 0.895 488 D CB 0.491 41.291 40.800 -0.001 0.000 1.046 488 D HN 0.377 nan 8.370 nan 0.000 0.498 489 M N 3.318 122.937 119.600 0.032 0.000 2.202 489 M HA -0.171 4.309 4.480 0.000 0.000 0.262 489 M C 1.664 177.980 176.300 0.027 0.000 1.063 489 M CA 0.668 55.990 55.300 0.036 0.000 1.097 489 M CB -0.573 32.053 32.600 0.043 0.000 1.382 489 M HN 0.388 nan 8.290 nan 0.000 0.413 490 L N 0.466 121.700 121.223 0.019 0.000 2.046 490 L HA -0.152 4.188 4.340 0.000 0.000 0.208 490 L C 2.360 179.236 176.870 0.010 0.000 1.077 490 L CA 1.755 56.603 54.840 0.013 0.000 0.747 490 L CB -0.999 41.064 42.059 0.006 0.000 0.896 490 L HN 0.365 nan 8.230 nan 0.000 0.432 491 E N -0.703 119.502 120.200 0.008 0.000 2.077 491 E HA -0.197 4.153 4.350 0.000 0.000 0.193 491 E C 1.878 178.483 176.600 0.008 0.000 0.989 491 E CA 0.816 57.220 56.400 0.006 0.000 0.800 491 E CB 0.003 29.706 29.700 0.004 0.000 0.746 491 E HN 0.339 nan 8.360 nan 0.000 0.452 492 K N -0.520 119.889 120.400 0.015 0.000 2.362 492 K HA -0.028 4.293 4.320 0.000 0.000 0.200 492 K C 1.374 177.983 176.600 0.015 0.000 1.046 492 K CA 0.907 57.205 56.287 0.017 0.000 0.952 492 K CB 0.029 32.548 32.500 0.032 0.000 0.753 492 K HN 0.316 nan 8.250 nan 0.000 0.466 493 G N 1.810 110.619 108.800 0.015 0.000 2.137 493 G HA2 -0.243 3.718 3.960 0.000 0.000 0.237 493 G HA3 -0.243 3.718 3.960 0.000 0.000 0.237 493 G C 0.070 174.982 174.900 0.021 0.000 1.002 493 G CA -0.027 45.081 45.100 0.014 0.000 0.702 493 G HN 0.312 nan 8.290 nan 0.000 0.515 494 I N 1.993 122.581 120.570 0.029 0.000 2.241 494 I HA 0.441 4.611 4.170 0.000 0.000 0.294 494 I C 0.945 177.080 176.117 0.031 0.000 1.145 494 I CA -0.521 60.801 61.300 0.038 0.000 1.261 494 I CB -0.090 37.942 38.000 0.053 0.000 1.475 494 I HN 0.329 nan 8.210 nan 0.000 0.533 495 I N 2.955 123.540 120.570 0.025 0.000 3.002 495 I HA 0.751 4.921 4.170 0.000 0.000 0.310 495 I C -0.780 175.349 176.117 0.019 0.000 1.087 495 I CA -0.706 60.607 61.300 0.022 0.000 1.017 495 I CB 2.410 40.420 38.000 0.017 0.000 1.226 495 I HN 0.429 nan 8.210 nan 0.000 0.443 496 E N 2.137 122.347 120.200 0.017 0.000 2.408 496 E HA 0.616 4.967 4.350 0.000 0.000 0.275 496 E C -3.075 173.533 176.600 0.012 0.000 0.935 496 E CA -2.351 54.058 56.400 0.014 0.000 0.775 496 E CB 2.021 31.728 29.700 0.013 0.000 1.277 496 E HN 0.280 nan 8.360 nan 0.000 0.455 497 P HA -0.017 nan 4.420 nan 0.000 0.269 497 P C 0.656 177.963 177.300 0.011 0.000 1.209 497 P CA -0.308 62.798 63.100 0.011 0.000 0.776 497 P CB 0.685 32.391 31.700 0.010 0.000 0.876 498 L N 2.935 124.165 121.223 0.012 0.000 2.042 498 L HA -0.199 4.141 4.340 0.000 0.000 0.210 498 L C 2.331 179.208 176.870 0.011 0.000 1.076 498 L CA 1.699 56.546 54.840 0.012 0.000 0.749 498 L CB -0.277 41.790 42.059 0.012 0.000 0.893 498 L HN 0.441 nan 8.230 nan 0.000 0.432 499 R N -0.694 119.813 120.500 0.012 0.000 2.139 499 R HA -0.174 4.166 4.340 0.000 0.000 0.243 499 R C 2.058 178.364 176.300 0.010 0.000 1.145 499 R CA 1.693 57.800 56.100 0.012 0.000 0.976 499 R CB -0.162 30.146 30.300 0.013 0.000 0.866 499 R HN 0.305 nan 8.270 nan 0.000 0.449 500 V N 1.221 121.140 119.914 0.009 0.000 2.261 500 V HA -0.266 3.854 4.120 0.000 0.000 0.246 500 V C 2.404 178.501 176.094 0.004 0.000 1.047 500 V CA 1.740 64.044 62.300 0.006 0.000 1.015 500 V CB -0.406 31.420 31.823 0.005 0.000 0.642 500 V HN 0.259 nan 8.190 nan 0.000 0.446 501 K N 0.359 120.762 120.400 0.005 0.000 2.026 501 K HA -0.144 4.176 4.320 0.000 0.000 0.208 501 K C 2.142 178.748 176.600 0.009 0.000 1.048 501 K CA 1.452 57.741 56.287 0.004 0.000 0.929 501 K CB -0.437 32.067 32.500 0.006 0.000 0.713 501 K HN 0.466 nan 8.250 nan 0.000 0.439 502 K N 0.541 120.947 120.400 0.011 0.000 2.032 502 K HA -0.220 4.100 4.320 0.000 0.000 0.209 502 K C 2.277 178.886 176.600 0.015 0.000 1.048 502 K CA 1.585 57.880 56.287 0.013 0.000 0.927 502 K CB -0.102 32.405 32.500 0.011 0.000 0.712 502 K HN 0.007 nan 8.250 nan 0.000 0.441 503 Q N 0.823 120.630 119.800 0.012 0.000 2.119 503 Q HA -0.053 4.288 4.340 0.000 0.000 0.201 503 Q C 1.865 177.872 176.000 0.011 0.000 0.972 503 Q CA 1.745 57.556 55.803 0.013 0.000 0.847 503 Q CB -0.253 28.491 28.738 0.011 0.000 0.903 503 Q HN 0.308 nan 8.270 nan 0.000 0.433 504 A N 0.421 123.244 122.820 0.005 0.000 1.908 504 A HA -0.153 4.167 4.320 0.000 0.000 0.218 504 A C 1.903 179.485 177.584 -0.003 0.000 1.181 504 A CA 1.601 53.636 52.037 -0.004 0.000 0.627 504 A CB -0.673 18.320 19.000 -0.012 0.000 0.818 504 A HN 0.450 nan 8.150 nan 0.000 0.445 505 I N -0.164 120.413 120.570 0.012 0.000 2.353 505 I HA -0.168 4.002 4.170 0.000 0.000 0.248 505 I C 2.206 178.359 176.117 0.059 0.000 1.119 505 I CA 1.419 62.741 61.300 0.037 0.000 1.417 505 I CB -1.264 36.781 38.000 0.075 0.000 1.078 505 I HN 0.367 nan 8.210 nan 0.000 0.421 506 K N 0.592 121.019 120.400 0.045 0.000 2.002 506 K HA -0.095 4.225 4.320 0.000 0.000 0.209 506 K C 2.334 178.960 176.600 0.042 0.000 1.048 506 K CA 1.676 57.991 56.287 0.047 0.000 0.930 506 K CB -0.161 32.358 32.500 0.032 0.000 0.714 506 K HN 0.123 nan 8.250 nan 0.000 0.438 507 S N 0.712 116.429 115.700 0.027 0.000 2.383 507 S HA -0.097 4.373 4.470 0.000 0.000 0.227 507 S C 2.076 176.688 174.600 0.020 0.000 1.026 507 S CA 1.114 59.328 58.200 0.022 0.000 0.981 507 S CB -0.142 63.065 63.200 0.013 0.000 0.818 507 S HN 0.419 nan 8.310 nan 0.000 0.472 508 A N 1.719 124.542 122.820 0.006 0.000 1.898 508 A HA -0.087 4.234 4.320 0.000 0.000 0.216 508 A C 2.356 179.942 177.584 0.003 0.000 1.181 508 A CA 1.929 53.956 52.037 -0.017 0.000 0.620 508 A CB -0.843 18.120 19.000 -0.063 0.000 0.819 508 A HN 0.612 nan 8.150 nan 0.000 0.442 509 S N -0.144 115.582 115.700 0.044 0.000 2.395 509 S HA -0.107 4.363 4.470 0.000 0.000 0.225 509 S C 1.638 176.319 174.600 0.135 0.000 1.027 509 S CA 1.147 59.421 58.200 0.123 0.000 0.965 509 S CB -0.467 62.880 63.200 0.246 0.000 0.812 509 S HN 0.653 nan 8.310 nan 0.000 0.482 510 E N 1.744 122.002 120.200 0.096 0.000 2.150 510 E HA 0.034 4.384 4.350 0.000 0.000 0.193 510 E C 2.364 179.009 176.600 0.075 0.000 0.985 510 E CA 0.893 57.344 56.400 0.085 0.000 0.814 510 E CB -0.336 29.401 29.700 0.061 0.000 0.752 510 E HN 0.720 nan 8.360 nan 0.000 0.466 511 A N 1.637 124.493 122.820 0.061 0.000 1.897 511 A HA -0.002 4.318 4.320 0.000 0.000 0.215 511 A C 2.399 180.022 177.584 0.064 0.000 1.181 511 A CA 1.410 53.477 52.037 0.050 0.000 0.620 511 A CB -0.473 18.547 19.000 0.033 0.000 0.821 511 A HN 0.268 nan 8.150 nan 0.000 0.443 512 A N 0.123 122.992 122.820 0.082 0.000 1.877 512 A HA -0.080 4.240 4.320 0.000 0.000 0.216 512 A C 2.121 179.793 177.584 0.145 0.000 1.186 512 A CA 1.516 53.622 52.037 0.115 0.000 0.620 512 A CB -0.652 18.437 19.000 0.148 0.000 0.822 512 A HN 0.474 nan 8.150 nan 0.000 0.443 513 I N -0.748 119.928 120.570 0.177 0.000 2.163 513 I HA -0.334 3.836 4.170 0.000 0.000 0.243 513 I C 2.758 178.928 176.117 0.088 0.000 1.085 513 I CA 2.080 63.472 61.300 0.153 0.000 1.347 513 I CB -0.282 37.815 38.000 0.162 0.000 1.044 513 I HN 0.522 nan 8.210 nan 0.000 0.408 514 M N 0.758 120.403 119.600 0.076 0.000 2.108 514 M HA -0.246 4.235 4.480 0.000 0.000 0.261 514 M C 2.294 178.621 176.300 0.045 0.000 1.066 514 M CA 2.022 57.354 55.300 0.053 0.000 1.107 514 M CB -0.119 32.509 32.600 0.047 0.000 1.356 514 M HN 0.151 nan 8.290 nan 0.000 0.406 515 I N 0.182 120.781 120.570 0.048 0.000 2.315 515 I HA -0.266 3.904 4.170 0.000 0.000 0.248 515 I C 2.037 178.171 176.117 0.029 0.000 1.117 515 I CA 0.599 61.922 61.300 0.038 0.000 1.404 515 I CB -0.393 37.631 38.000 0.039 0.000 1.071 515 I HN 0.332 nan 8.210 nan 0.000 0.419 516 L N 0.758 122.000 121.223 0.032 0.000 2.191 516 L HA -0.128 4.212 4.340 0.000 0.000 0.212 516 L C 2.335 179.202 176.870 -0.004 0.000 1.103 516 L CA 1.692 56.536 54.840 0.006 0.000 0.769 516 L CB -0.777 41.280 42.059 -0.004 0.000 0.908 516 L HN 0.169 nan 8.230 nan 0.000 0.438 517 R N -1.141 119.367 120.500 0.013 0.000 2.313 517 R HA 0.157 4.497 4.340 0.000 0.000 0.199 517 R C 0.281 176.587 176.300 0.010 0.000 0.958 517 R CA -0.040 56.068 56.100 0.012 0.000 1.047 517 R CB -0.002 30.315 30.300 0.028 0.000 0.955 517 R HN 0.241 nan 8.270 nan 0.000 0.481 518 I N 2.947 123.525 120.570 0.012 0.000 2.396 518 I HA -0.024 4.146 4.170 0.000 0.000 0.289 518 I C 0.443 176.566 176.117 0.010 0.000 1.056 518 I CA 0.117 61.427 61.300 0.016 0.000 1.365 518 I CB 0.896 38.910 38.000 0.024 0.000 1.407 518 I HN 0.121 nan 8.210 nan 0.000 0.509 519 D N 3.577 123.985 120.400 0.013 0.000 2.582 519 D HA 0.147 4.787 4.640 0.000 0.000 0.246 519 D C -0.454 175.863 176.300 0.029 0.000 1.334 519 D CA -0.117 53.890 54.000 0.011 0.000 0.805 519 D CB 0.430 41.224 40.800 -0.010 0.000 1.087 519 D HN 0.317 nan 8.370 nan 0.000 0.499 520 D N 0.212 120.636 120.400 0.039 0.000 2.738 520 D HA 0.272 4.912 4.640 0.000 0.000 0.218 520 D C -1.539 174.797 176.300 0.060 0.000 1.345 520 D CA -0.414 53.616 54.000 0.049 0.000 0.943 520 D CB 2.217 43.035 40.800 0.031 0.000 1.514 520 D HN -0.178 nan 8.370 nan 0.000 0.585 521 V N 5.060 125.033 119.914 0.099 0.000 2.407 521 V HA 0.536 4.656 4.120 0.000 0.000 0.291 521 V C 0.107 176.268 176.094 0.111 0.000 1.018 521 V CA -0.574 61.791 62.300 0.109 0.000 0.842 521 V CB 1.555 33.469 31.823 0.151 0.000 0.996 521 V HN 0.472 nan 8.190 nan 0.000 0.426 522 I N 4.471 125.077 120.570 0.059 0.000 2.420 522 I HA 0.704 4.874 4.170 0.000 0.000 0.282 522 I C 0.157 176.291 176.117 0.027 0.000 1.019 522 I CA -0.498 60.823 61.300 0.034 0.000 1.130 522 I CB 1.738 39.746 38.000 0.014 0.000 1.262 522 I HN 0.645 nan 8.210 nan 0.000 0.454 523 A N 5.066 127.906 122.820 0.033 0.000 2.303 523 A HA 0.870 5.190 4.320 0.000 0.000 0.320 523 A C 0.191 177.780 177.584 0.009 0.000 1.192 523 A CA -0.454 51.594 52.037 0.019 0.000 0.821 523 A CB 1.096 20.112 19.000 0.026 0.000 1.188 523 A HN 0.778 nan 8.150 nan 0.000 0.492 524 A N 2.188 125.010 122.820 0.002 0.000 2.366 524 A HA 0.461 4.781 4.320 0.000 0.000 0.250 524 A C 0.582 178.167 177.584 0.000 0.000 1.099 524 A CA -0.199 51.837 52.037 -0.001 0.000 0.794 524 A CB 0.160 19.159 19.000 -0.002 0.000 1.056 524 A HN 0.835 nan 8.150 nan 0.000 0.499 525 K N 0.843 121.242 120.400 -0.001 0.000 2.312 525 K HA 0.454 4.775 4.320 0.000 0.000 0.287 525 K C 0.456 177.056 176.600 0.001 0.000 1.062 525 K CA -0.015 56.272 56.287 0.001 0.000 0.934 525 K CB 0.526 33.025 32.500 -0.001 0.000 1.027 525 K HN 0.797 nan 8.250 nan 0.000 0.478 526 A N 0.000 122.821 122.820 0.002 0.000 2.254 526 A HA 0.000 4.320 4.320 0.000 0.000 0.244 526 A CA 0.000 52.038 52.037 0.001 0.000 0.836 526 A CB 0.000 19.001 19.000 0.002 0.000 0.831 526 A HN 0.000 nan 8.150 nan 0.000 0.486