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 3kiz_1_A DATA FIRST_RESID 27 DATA SEQUENCE DKGIYPRAFC KIIPDILGGD PEYCNIXHAD GAGTKSSLAY VYWKETGDIS DATA SEQUENCE VWKGIAQDAV IXNIDDLICV GAVDNILLSS TIGRNKNLIP GEVLAAIING DATA SEQUENCE TEEVLQXLRD NGIGIYSTGG ETADVGDLVR TIIVDSTVTC RXKRQDVISN DATA SEQUENCE ENIKAGNVIV GFASYGQTSY ETEYNGGXGS NGLTSARHDV FNNVLASKYP DATA SEQUENCE ESFDPKVPEN LVYSGEXNLT DPYLNVPLDA GKLVLSPTRT YAPLXKEIIH DATA SEQUENCE QYKGKLDGVV HCSGGGQTKV LHFTDATTHI IKDNLFDVPP LFQLIQGQSN DATA SEQUENCE TPWEEXYKVF NXGHRLEIYT DAAHAEGXIA IAKKFNIEAK IIGRVEAPVA DATA SEQUENCE GKRLTITGPQ GTEYTYA 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 27 D HA 0.000 nan 4.640 nan 0.000 0.175 27 D C 0.000 176.305 176.300 0.008 0.000 2.045 27 D CA 0.000 54.002 54.000 0.004 0.000 0.868 27 D CB 0.000 nan 40.800 nan 0.000 0.688 28 K N 0.327 120.734 120.400 0.011 0.000 2.393 28 K HA 0.682 5.002 4.320 -0.000 0.000 0.193 28 K C 2.002 178.631 176.600 0.048 0.000 1.026 28 K CA 1.671 57.972 56.287 0.023 0.000 1.064 28 K CB -0.155 32.355 32.500 0.017 0.000 0.833 28 K HN 2.276 nan 8.250 nan 0.000 0.521 29 G N 0.143 108.967 108.800 0.041 0.000 2.681 29 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 29 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 29 G C 0.816 175.735 174.900 0.032 0.000 1.353 29 G CA 0.142 45.275 45.100 0.055 0.000 0.872 29 G HN 1.049 nan 8.290 nan 0.000 0.557 30 I N -3.328 117.261 120.570 0.031 0.000 3.419 30 I HA 0.448 4.618 4.170 -0.000 0.000 0.286 30 I C 0.512 176.463 176.117 -0.276 0.000 1.268 30 I CA 0.401 61.634 61.300 -0.113 0.000 1.414 30 I CB 0.165 38.076 38.000 -0.149 0.000 1.074 30 I HN 0.300 nan 8.210 nan 0.000 0.457 31 Y N 1.903 122.227 120.300 0.040 0.000 2.748 31 Y HA 0.445 4.995 4.550 0.000 0.000 0.359 31 Y C -2.014 173.922 175.900 0.060 0.000 1.030 31 Y CA -2.068 56.059 58.100 0.046 0.000 1.169 31 Y CB 0.662 39.151 38.460 0.047 0.000 1.127 31 Y HN -0.054 nan 8.280 nan 0.000 0.644 32 P HA -0.083 nan 4.420 nan 0.000 0.225 32 P C 0.777 178.164 177.300 0.144 0.000 1.148 32 P CA 1.379 64.544 63.100 0.108 0.000 0.779 32 P CB 0.292 32.025 31.700 0.055 0.000 0.780 33 R N -1.336 119.274 120.500 0.184 0.000 2.468 33 R HA 0.392 4.732 4.340 -0.000 0.000 0.280 33 R C 0.582 177.043 176.300 0.269 0.000 0.963 33 R CA -0.346 55.889 56.100 0.224 0.000 1.083 33 R CB 0.410 30.810 30.300 0.166 0.000 1.200 33 R HN 0.091 nan 8.270 nan 0.000 0.541 34 A N 0.284 123.247 122.820 0.239 0.000 2.332 34 A HA 0.080 4.400 4.320 -0.000 0.000 0.258 34 A C 0.568 178.278 177.584 0.211 0.000 1.087 34 A CA -0.371 51.767 52.037 0.169 0.000 0.802 34 A CB 0.135 19.199 19.000 0.107 0.000 1.042 34 A HN 0.315 nan 8.150 nan 0.000 0.489 35 F N 0.866 120.761 119.950 -0.093 0.000 2.134 35 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 35 F C 0.986 176.845 175.800 0.099 0.000 1.097 35 F CA 1.049 58.931 58.000 -0.198 0.000 1.264 35 F CB -0.037 38.759 39.000 -0.340 0.000 1.001 35 F HN 0.449 nan 8.300 nan 0.000 0.479 36 C N 0.937 120.309 119.300 0.121 0.000 2.391 36 C HA 0.353 4.813 4.460 -0.000 0.000 0.339 36 C C 0.000 175.060 174.990 0.116 0.000 1.205 36 C CA -1.510 57.552 59.018 0.073 0.000 1.937 36 C CB 1.134 28.856 27.740 -0.030 0.000 2.341 36 C HN 0.189 nan 8.230 nan 0.000 0.516 37 K N 2.214 122.699 120.400 0.141 0.000 2.416 37 K HA 0.428 4.747 4.320 -0.000 0.000 0.283 37 K C -0.975 175.706 176.600 0.135 0.000 1.037 37 K CA 0.361 56.729 56.287 0.135 0.000 0.995 37 K CB 0.198 32.768 32.500 0.117 0.000 0.938 37 K HN 0.576 nan 8.250 nan 0.000 0.475 38 I N 6.638 127.301 120.570 0.156 0.000 2.569 38 I HA 0.392 4.561 4.170 -0.000 0.000 0.296 38 I C 0.037 176.252 176.117 0.163 0.000 1.028 38 I CA -1.098 60.304 61.300 0.170 0.000 1.082 38 I CB 1.627 39.769 38.000 0.236 0.000 1.264 38 I HN 0.595 nan 8.210 nan 0.000 0.429 39 I N 2.758 123.408 120.570 0.133 0.000 3.206 39 I HA 0.735 4.905 4.170 -0.000 0.000 0.313 39 I C -2.790 173.389 176.117 0.103 0.000 1.103 39 I CA -2.707 58.653 61.300 0.100 0.000 0.985 39 I CB 1.726 39.771 38.000 0.075 0.000 1.240 39 I HN 0.187 nan 8.210 nan 0.000 0.464 40 P HA 0.033 nan 4.420 nan 0.000 0.272 40 P C -1.013 176.338 177.300 0.086 0.000 1.254 40 P CA 0.057 63.203 63.100 0.078 0.000 0.795 40 P CB 0.283 32.013 31.700 0.051 0.000 1.022 41 D N 0.805 121.263 120.400 0.096 0.000 2.608 41 D HA 0.023 4.663 4.640 -0.000 0.000 0.224 41 D C 1.031 177.363 176.300 0.053 0.000 1.123 41 D CA 0.136 54.191 54.000 0.092 0.000 1.030 41 D CB -0.879 39.998 40.800 0.129 0.000 1.093 41 D HN 0.037 nan 8.370 nan 0.000 0.497 42 I N 1.757 122.355 120.570 0.046 0.000 2.286 42 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 42 I C 2.084 178.212 176.117 0.018 0.000 1.115 42 I CA 0.811 62.129 61.300 0.030 0.000 1.392 42 I CB -0.507 37.511 38.000 0.030 0.000 1.065 42 I HN 0.455 nan 8.210 nan 0.000 0.418 43 L N 0.019 121.254 121.223 0.019 0.000 2.056 43 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 43 L C 2.272 179.131 176.870 -0.018 0.000 1.078 43 L CA 1.615 56.457 54.840 0.002 0.000 0.749 43 L CB -0.711 41.351 42.059 0.005 0.000 0.901 43 L HN 0.303 nan 8.230 nan 0.000 0.433 44 G N -2.593 106.189 108.800 -0.030 0.000 3.062 44 G HA2 0.300 4.260 3.960 -0.000 0.000 0.228 44 G HA3 0.300 4.260 3.960 -0.000 0.000 0.228 44 G C 1.147 176.022 174.900 -0.042 0.000 1.094 44 G CA 0.470 45.531 45.100 -0.065 0.000 0.782 44 G HN 0.435 nan 8.290 nan 0.000 0.541 45 G N 0.315 109.110 108.800 -0.007 0.000 2.155 45 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.257 45 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.257 45 G C -0.074 174.841 174.900 0.024 0.000 0.983 45 G CA 0.391 45.496 45.100 0.009 0.000 0.676 45 G HN 0.547 nan 8.290 nan 0.000 0.528 46 D N 0.157 120.581 120.400 0.040 0.000 2.317 46 D HA 0.463 5.103 4.640 -0.000 0.000 0.234 46 D C -0.677 175.714 176.300 0.152 0.000 1.112 46 D CA -2.157 51.900 54.000 0.095 0.000 0.840 46 D CB 1.501 42.360 40.800 0.098 0.000 1.078 46 D HN 0.057 nan 8.370 nan 0.000 0.486 47 P HA -0.096 nan 4.420 nan 0.000 0.221 47 P C 0.571 177.934 177.300 0.105 0.000 1.145 47 P CA 0.962 64.117 63.100 0.092 0.000 0.795 47 P CB 0.358 32.094 31.700 0.061 0.000 0.775 48 E N -2.668 117.619 120.200 0.146 0.000 2.481 48 E HA -0.028 4.322 4.350 -0.000 0.000 0.195 48 E C -0.014 176.551 176.600 -0.058 0.000 1.047 48 E CA 0.233 56.667 56.400 0.057 0.000 0.867 48 E CB -0.055 29.669 29.700 0.039 0.000 0.858 48 E HN 0.348 nan 8.360 nan 0.000 0.513 49 Y N -0.404 119.925 120.300 0.047 0.000 2.602 49 Y HA 0.347 4.897 4.550 -0.000 0.000 0.330 49 Y C 0.312 176.253 175.900 0.068 0.000 1.114 49 Y CA -1.264 56.866 58.100 0.051 0.000 1.182 49 Y CB 1.308 39.790 38.460 0.036 0.000 1.305 49 Y HN 0.006 nan 8.280 nan 0.000 0.502 50 C N -0.767 118.671 119.300 0.230 0.000 3.236 50 C HA 0.738 5.198 4.460 -0.000 0.000 0.312 50 C C -1.260 173.824 174.990 0.156 0.000 1.374 50 C CA -1.207 57.918 59.018 0.179 0.000 1.455 50 C CB 1.281 29.139 27.740 0.197 0.000 1.834 50 C HN 0.935 nan 8.230 nan 0.000 0.460 51 N N -0.156 118.619 118.700 0.125 0.000 2.292 51 N HA 0.846 5.586 4.740 -0.000 0.000 0.303 51 N C -1.165 174.402 175.510 0.095 0.000 1.140 51 N CA -0.640 52.470 53.050 0.101 0.000 0.788 51 N CB 1.955 40.492 38.487 0.083 0.000 1.361 51 N HN 0.672 nan 8.380 nan 0.000 0.489 55 A N 3.237 125.917 122.820 -0.235 0.000 2.449 55 A HA 0.673 4.993 4.320 -0.000 0.000 0.302 55 A C -1.305 176.199 177.584 -0.132 0.000 1.048 55 A CA -0.282 51.690 52.037 -0.108 0.000 0.708 55 A CB 1.840 20.793 19.000 -0.079 0.000 1.274 55 A HN 0.649 nan 8.150 nan 0.000 0.410 56 D N -0.569 119.822 120.400 -0.015 0.000 2.851 56 D HA 0.711 5.351 4.640 -0.000 0.000 0.339 56 D C -0.277 176.047 176.300 0.040 0.000 1.347 56 D CA 0.742 54.752 54.000 0.017 0.000 0.888 56 D CB 1.912 42.758 40.800 0.077 0.000 1.431 56 D HN 1.129 nan 8.370 nan 0.000 0.509 57 G N -1.477 107.355 108.800 0.054 0.000 2.606 57 G HA2 0.532 4.492 3.960 -0.000 0.000 0.300 57 G HA3 0.532 4.492 3.960 -0.000 0.000 0.300 57 G C -0.175 174.766 174.900 0.068 0.000 1.360 57 G CA 0.235 45.368 45.100 0.055 0.000 0.783 57 G HN 0.460 nan 8.290 nan 0.000 0.484 58 A N -1.246 121.616 122.820 0.069 0.000 2.066 58 A HA 0.515 4.835 4.320 -0.000 0.000 0.218 58 A C 1.925 179.554 177.584 0.074 0.000 1.157 58 A CA 1.911 53.993 52.037 0.075 0.000 0.670 58 A CB -1.049 18.000 19.000 0.081 0.000 0.804 58 A HN 2.780 nan 8.150 nan 0.000 0.453 59 G N -1.088 107.753 108.800 0.069 0.000 2.601 59 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.252 59 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.252 59 G C 0.887 175.833 174.900 0.077 0.000 1.294 59 G CA 0.955 46.095 45.100 0.067 0.000 0.912 59 G HN 1.350 nan 8.290 nan 0.000 0.574 60 T N -1.323 113.279 114.554 0.080 0.000 3.163 60 T HA 0.078 4.427 4.350 -0.000 0.000 0.260 60 T C 1.948 176.703 174.700 0.091 0.000 1.156 60 T CA 1.772 63.927 62.100 0.092 0.000 1.072 60 T CB -0.056 68.873 68.868 0.100 0.000 0.937 60 T HN 0.787 nan 8.240 nan 0.000 0.528 61 K N 1.704 122.152 120.400 0.081 0.000 2.173 61 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 61 K C 2.500 179.130 176.600 0.049 0.000 1.046 61 K CA 1.760 58.083 56.287 0.059 0.000 0.929 61 K CB -0.391 32.138 32.500 0.049 0.000 0.720 61 K HN 0.642 nan 8.250 nan 0.000 0.453 62 S N -0.523 115.233 115.700 0.093 0.000 2.419 62 S HA -0.145 4.325 4.470 -0.000 0.000 0.233 62 S C 1.996 176.714 174.600 0.197 0.000 1.016 62 S CA 1.510 59.803 58.200 0.156 0.000 0.974 62 S CB -0.195 63.145 63.200 0.234 0.000 0.786 62 S HN 0.327 nan 8.310 nan 0.000 0.492 63 S N 1.196 116.993 115.700 0.162 0.000 2.383 63 S HA 0.002 4.472 4.470 -0.000 0.000 0.227 63 S C 1.767 176.475 174.600 0.180 0.000 1.026 63 S CA 0.909 59.227 58.200 0.197 0.000 0.981 63 S CB -0.591 62.713 63.200 0.173 0.000 0.818 63 S HN 0.458 nan 8.310 nan 0.000 0.472 64 L N 2.021 123.293 121.223 0.082 0.000 2.046 64 L HA 0.185 4.524 4.340 -0.000 0.000 0.208 64 L C 2.545 179.372 176.870 -0.071 0.000 1.077 64 L CA 2.018 56.852 54.840 -0.011 0.000 0.747 64 L CB -1.345 40.693 42.059 -0.036 0.000 0.896 64 L HN 0.339 nan 8.230 nan 0.000 0.432 65 A N -1.289 121.447 122.820 -0.141 0.000 1.908 65 A HA -0.310 4.010 4.320 -0.000 0.000 0.218 65 A C 2.317 179.727 177.584 -0.288 0.000 1.181 65 A CA 1.920 53.712 52.037 -0.409 0.000 0.627 65 A CB -1.261 17.253 19.000 -0.810 0.000 0.818 65 A HN 0.644 nan 8.150 nan 0.000 0.445 66 Y N 1.151 121.422 120.300 -0.048 0.000 2.097 66 Y HA -0.268 4.282 4.550 -0.000 0.000 0.282 66 Y C 2.523 178.509 175.900 0.142 0.000 1.152 66 Y CA 2.821 61.130 58.100 0.350 0.000 1.136 66 Y CB -0.361 38.331 38.460 0.387 0.000 0.975 66 Y HN 0.215 nan 8.280 nan 0.000 0.498 67 V N -1.711 118.176 119.914 -0.045 0.000 2.427 67 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 67 V C 2.066 177.916 176.094 -0.407 0.000 1.051 67 V CA 1.942 63.948 62.300 -0.489 0.000 1.048 67 V CB -1.706 29.853 31.823 -0.440 0.000 0.666 67 V HN 0.541 nan 8.190 nan 0.000 0.456 68 Y N 0.511 120.626 120.300 -0.309 0.000 2.145 68 Y HA -0.197 4.353 4.550 -0.000 0.000 0.286 68 Y C 2.361 178.151 175.900 -0.183 0.000 1.145 68 Y CA 2.090 60.034 58.100 -0.260 0.000 1.148 68 Y CB -0.467 37.843 38.460 -0.250 0.000 0.981 68 Y HN 0.448 nan 8.280 nan 0.000 0.507 69 W N 1.762 122.954 121.300 -0.181 0.000 2.358 69 W HA -0.181 4.478 4.660 -0.000 0.000 0.303 69 W C 1.918 178.318 176.519 -0.199 0.000 1.208 69 W CA 2.009 59.279 57.345 -0.124 0.000 1.274 69 W CB -0.293 29.193 29.460 0.044 0.000 1.138 69 W HN -0.192 nan 8.180 nan 0.000 0.515 70 K N 0.435 120.448 120.400 -0.645 0.000 2.097 70 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 70 K C 1.767 178.072 176.600 -0.491 0.000 1.049 70 K CA 1.632 57.443 56.287 -0.793 0.000 0.933 70 K CB -0.623 31.464 32.500 -0.689 0.000 0.717 70 K HN 0.301 nan 8.250 nan 0.000 0.442 71 E N -0.158 119.787 120.200 -0.425 0.000 2.158 71 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 71 E C 1.784 178.171 176.600 -0.354 0.000 0.982 71 E CA 1.511 57.722 56.400 -0.315 0.000 0.823 71 E CB 0.169 29.673 29.700 -0.328 0.000 0.766 71 E HN 0.516 nan 8.360 nan 0.000 0.468 72 T N -4.587 109.700 114.554 -0.445 0.000 2.959 72 T HA 0.313 4.663 4.350 -0.000 0.000 0.254 72 T C 1.523 176.089 174.700 -0.223 0.000 1.003 72 T CA 0.750 62.640 62.100 -0.350 0.000 0.950 72 T CB 0.816 69.395 68.868 -0.481 0.000 1.090 72 T HN 0.176 nan 8.240 nan 0.000 0.503 73 G N 1.825 110.459 108.800 -0.277 0.000 2.184 73 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.264 73 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.264 73 G C -0.153 174.823 174.900 0.127 0.000 0.975 73 G CA 0.195 45.204 45.100 -0.151 0.000 0.642 73 G HN 0.732 nan 8.290 nan 0.000 0.536 74 D N 0.214 120.714 120.400 0.168 0.000 2.359 74 D HA 0.299 4.939 4.640 -0.000 0.000 0.250 74 D C 1.490 178.017 176.300 0.379 0.000 1.264 74 D CA -0.429 53.727 54.000 0.259 0.000 0.911 74 D CB -0.009 40.965 40.800 0.289 0.000 1.056 74 D HN 0.231 nan 8.370 nan 0.000 0.499 75 I N 2.704 123.493 120.570 0.366 0.000 2.928 75 I HA -0.202 3.968 4.170 -0.000 0.000 0.266 75 I C 1.928 178.177 176.117 0.220 0.000 1.234 75 I CA 0.555 62.082 61.300 0.379 0.000 1.483 75 I CB 0.131 38.317 38.000 0.309 0.000 1.097 75 I HN 0.382 nan 8.210 nan 0.000 0.455 76 S N 0.262 116.037 115.700 0.125 0.000 2.442 76 S HA -0.152 4.318 4.470 -0.000 0.000 0.236 76 S C 2.046 176.623 174.600 -0.037 0.000 1.007 76 S CA 1.099 59.331 58.200 0.054 0.000 0.965 76 S CB -1.173 62.050 63.200 0.039 0.000 0.773 76 S HN 0.459 nan 8.310 nan 0.000 0.504 77 V N -2.034 117.787 119.914 -0.155 0.000 2.568 77 V HA -0.077 4.043 4.120 -0.000 0.000 0.253 77 V C 2.078 177.947 176.094 -0.375 0.000 1.072 77 V CA 1.370 63.455 62.300 -0.358 0.000 1.084 77 V CB -1.619 29.883 31.823 -0.534 0.000 0.676 77 V HN 0.662 nan 8.190 nan 0.000 0.469 78 W N 0.617 121.887 121.300 -0.050 0.000 2.436 78 W HA 0.110 4.770 4.660 -0.000 0.000 0.284 78 W C 2.646 179.133 176.519 -0.053 0.000 1.225 78 W CA 0.889 58.186 57.345 -0.080 0.000 1.271 78 W CB -0.138 29.230 29.460 -0.155 0.000 1.114 78 W HN 0.097 nan 8.180 nan 0.000 0.559 79 K N 0.060 120.550 120.400 0.150 0.000 2.147 79 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 79 K C 2.344 178.969 176.600 0.040 0.000 1.049 79 K CA 1.281 57.617 56.287 0.081 0.000 0.936 79 K CB -0.733 31.800 32.500 0.055 0.000 0.722 79 K HN 0.254 nan 8.250 nan 0.000 0.446 80 G N 1.801 110.599 108.800 -0.003 0.000 2.421 80 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 80 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 80 G C 1.437 176.333 174.900 -0.006 0.000 1.171 80 G CA 0.432 45.513 45.100 -0.031 0.000 0.775 80 G HN 0.052 nan 8.290 nan 0.000 0.543 81 I N 1.996 122.571 120.570 0.009 0.000 2.208 81 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 81 I C 3.273 179.440 176.117 0.083 0.000 1.097 81 I CA 1.228 62.565 61.300 0.062 0.000 1.363 81 I CB -1.307 36.782 38.000 0.149 0.000 1.051 81 I HN 0.265 nan 8.210 nan 0.000 0.413 82 A N 0.230 123.105 122.820 0.092 0.000 1.908 82 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 82 A C 2.369 179.979 177.584 0.043 0.000 1.181 82 A CA 2.098 54.175 52.037 0.066 0.000 0.627 82 A CB -0.818 18.217 19.000 0.059 0.000 0.818 82 A HN 0.554 nan 8.150 nan 0.000 0.445 83 Q N -0.483 119.336 119.800 0.032 0.000 2.084 83 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 83 Q C 1.389 177.406 176.000 0.028 0.000 0.978 83 Q CA 1.783 57.597 55.803 0.019 0.000 0.844 83 Q CB -0.203 28.539 28.738 0.006 0.000 0.898 83 Q HN 0.641 nan 8.270 nan 0.000 0.426 84 D N 0.264 120.686 120.400 0.036 0.000 2.104 84 D HA -0.193 4.447 4.640 -0.000 0.000 0.194 84 D C 1.725 178.064 176.300 0.066 0.000 0.994 84 D CA 1.534 55.566 54.000 0.053 0.000 0.830 84 D CB -0.217 40.615 40.800 0.054 0.000 0.959 84 D HN 0.441 nan 8.370 nan 0.000 0.452 85 A N 0.646 123.503 122.820 0.061 0.000 1.969 85 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 85 A C 2.549 180.169 177.584 0.060 0.000 1.169 85 A CA 0.991 53.066 52.037 0.063 0.000 0.635 85 A CB -0.466 18.568 19.000 0.057 0.000 0.810 85 A HN 0.145 nan 8.150 nan 0.000 0.445 86 V N 0.515 120.456 119.914 0.046 0.000 2.302 86 V HA -0.067 4.053 4.120 -0.000 0.000 0.243 86 V C 1.472 177.589 176.094 0.038 0.000 1.036 86 V CA 0.703 63.023 62.300 0.034 0.000 1.020 86 V CB -0.586 31.242 31.823 0.009 0.000 0.657 86 V HN 0.377 nan 8.190 nan 0.000 0.453 90 I N 2.692 123.297 120.570 0.058 0.000 2.286 90 I HA -0.077 4.093 4.170 -0.000 0.000 0.248 90 I C 1.072 177.139 176.117 -0.084 0.000 1.115 90 I CA 1.503 62.791 61.300 -0.019 0.000 1.392 90 I CB -1.010 36.958 38.000 -0.053 0.000 1.065 90 I HN 0.188 nan 8.210 nan 0.000 0.418 91 D N 0.315 120.634 120.400 -0.135 0.000 2.348 91 D HA -0.111 4.528 4.640 -0.000 0.000 0.216 91 D C 1.681 177.782 176.300 -0.331 0.000 0.970 91 D CA 0.565 54.360 54.000 -0.342 0.000 0.889 91 D CB -0.069 40.383 40.800 -0.580 0.000 0.912 91 D HN 0.268 nan 8.370 nan 0.000 0.524 92 D N -0.389 120.009 120.400 -0.003 0.000 2.103 92 D HA -0.054 4.586 4.640 -0.000 0.000 0.199 92 D C 1.975 178.254 176.300 -0.035 0.000 0.978 92 D CA 0.336 54.439 54.000 0.173 0.000 0.829 92 D CB -0.112 40.843 40.800 0.258 0.000 0.981 92 D HN 0.104 nan 8.370 nan 0.000 0.464 93 L N 1.264 122.417 121.223 -0.118 0.000 2.042 93 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 93 L C 2.377 179.176 176.870 -0.118 0.000 1.076 93 L CA 1.063 55.831 54.840 -0.121 0.000 0.749 93 L CB -0.687 41.318 42.059 -0.090 0.000 0.893 93 L HN 0.187 nan 8.230 nan 0.000 0.432 94 I N -4.431 116.051 120.570 -0.146 0.000 2.614 94 I HA -0.244 3.926 4.170 -0.000 0.000 0.258 94 I C 2.225 178.230 176.117 -0.187 0.000 1.189 94 I CA 0.973 62.177 61.300 -0.160 0.000 1.462 94 I CB -1.067 36.827 38.000 -0.178 0.000 1.092 94 I HN 0.123 nan 8.210 nan 0.000 0.442 95 C N 1.358 120.512 119.300 -0.242 0.000 2.419 95 C HA -0.047 4.413 4.460 -0.000 0.000 0.283 95 C C 2.579 177.468 174.990 -0.169 0.000 1.373 95 C CA 0.973 59.812 59.018 -0.298 0.000 1.781 95 C CB -1.152 26.212 27.740 -0.627 0.000 1.886 95 C HN 0.708 nan 8.230 nan 0.000 0.520 96 V N -1.474 118.373 119.914 -0.111 0.000 3.542 96 V HA 0.549 4.669 4.120 -0.000 0.000 0.296 96 V C 1.255 177.279 176.094 -0.117 0.000 1.364 96 V CA 0.902 63.140 62.300 -0.102 0.000 1.118 96 V CB -0.777 30.996 31.823 -0.083 0.000 0.972 96 V HN 0.575 nan 8.190 nan 0.000 0.430 97 G N 0.046 108.780 108.800 -0.109 0.000 2.141 97 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.231 97 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.231 97 G C 0.329 175.183 174.900 -0.077 0.000 0.984 97 G CA 0.082 45.126 45.100 -0.092 0.000 0.660 97 G HN 1.753 nan 8.290 nan 0.000 0.525 98 A N 0.363 123.137 122.820 -0.077 0.000 2.376 98 A HA 0.709 5.029 4.320 -0.000 0.000 0.298 98 A C 1.278 178.826 177.584 -0.060 0.000 1.271 98 A CA 0.596 52.600 52.037 -0.054 0.000 0.926 98 A CB 0.470 19.442 19.000 -0.045 0.000 1.141 98 A HN 1.680 nan 8.150 nan 0.000 0.539 99 V N -1.011 118.874 119.914 -0.048 0.000 3.337 99 V HA 0.384 4.504 4.120 -0.000 0.000 0.307 99 V C -0.287 175.783 176.094 -0.041 0.000 1.505 99 V CA 0.284 62.548 62.300 -0.060 0.000 1.072 99 V CB -0.158 31.624 31.823 -0.069 0.000 0.929 99 V HN 0.636 nan 8.190 nan 0.000 0.455 100 D N 0.255 120.650 120.400 -0.008 0.000 2.599 100 D HA 0.352 4.992 4.640 -0.000 0.000 0.252 100 D C -0.526 175.813 176.300 0.065 0.000 1.232 100 D CA -0.219 53.797 54.000 0.027 0.000 0.819 100 D CB 1.610 42.430 40.800 0.033 0.000 1.401 100 D HN 0.001 nan 8.370 nan 0.000 0.429 101 N N 0.479 119.253 118.700 0.123 0.000 2.725 101 N HA -0.181 4.559 4.740 -0.000 0.000 0.251 101 N C -0.778 174.803 175.510 0.118 0.000 1.031 101 N CA 0.759 53.891 53.050 0.136 0.000 0.720 101 N CB -1.428 37.115 38.487 0.093 0.000 0.930 101 N HN 0.439 nan 8.380 nan 0.000 0.543 102 I N 0.585 121.233 120.570 0.130 0.000 2.354 102 I HA 0.325 4.495 4.170 -0.000 0.000 0.292 102 I C 0.512 176.711 176.117 0.138 0.000 0.989 102 I CA -0.607 60.746 61.300 0.088 0.000 1.188 102 I CB 1.192 39.207 38.000 0.024 0.000 1.342 102 I HN -0.069 nan 8.210 nan 0.000 0.457 103 L N 6.937 128.226 121.223 0.109 0.000 2.317 103 L HA 0.611 4.951 4.340 -0.000 0.000 0.281 103 L C -0.689 176.225 176.870 0.074 0.000 1.024 103 L CA -0.682 54.224 54.840 0.110 0.000 0.810 103 L CB 2.098 44.208 42.059 0.085 0.000 1.240 103 L HN 0.484 nan 8.230 nan 0.000 0.427 104 L N 2.054 123.317 121.223 0.067 0.000 2.365 104 L HA 0.635 4.975 4.340 -0.000 0.000 0.273 104 L C -0.549 176.347 176.870 0.043 0.000 1.000 104 L CA 0.037 54.906 54.840 0.048 0.000 0.819 104 L CB 2.153 44.230 42.059 0.031 0.000 1.284 104 L HN 0.599 nan 8.230 nan 0.000 0.418 105 S N 2.029 117.751 115.700 0.037 0.000 2.513 105 S HA 0.733 5.203 4.470 -0.000 0.000 0.299 105 S C -1.011 173.604 174.600 0.025 0.000 1.087 105 S CA -0.463 57.754 58.200 0.029 0.000 1.012 105 S CB 1.667 64.882 63.200 0.026 0.000 1.044 105 S HN 0.682 nan 8.310 nan 0.000 0.485 106 S N 2.363 118.075 115.700 0.019 0.000 2.472 106 S HA 0.642 5.112 4.470 -0.000 0.000 0.303 106 S C -0.878 173.727 174.600 0.010 0.000 1.099 106 S CA -0.595 57.614 58.200 0.016 0.000 1.077 106 S CB 1.754 64.961 63.200 0.013 0.000 1.031 106 S HN 0.718 nan 8.310 nan 0.000 0.487 107 T N 3.142 117.702 114.554 0.009 0.000 2.812 107 T HA 0.564 4.914 4.350 -0.000 0.000 0.282 107 T C -0.565 174.136 174.700 0.001 0.000 0.990 107 T CA -0.317 61.785 62.100 0.003 0.000 0.960 107 T CB 0.357 69.228 68.868 0.004 0.000 0.948 107 T HN 0.433 nan 8.240 nan 0.000 0.438 108 I N 2.396 122.960 120.570 -0.010 0.000 2.436 108 I HA 0.556 4.726 4.170 -0.000 0.000 0.289 108 I C 0.582 176.684 176.117 -0.024 0.000 1.010 108 I CA -0.834 60.455 61.300 -0.019 0.000 1.098 108 I CB 1.928 39.906 38.000 -0.037 0.000 1.266 108 I HN 0.702 nan 8.210 nan 0.000 0.434 109 G N 5.725 114.512 108.800 -0.021 0.000 2.370 109 G HA2 0.615 4.575 3.960 -0.000 0.000 0.317 109 G HA3 0.615 4.575 3.960 -0.000 0.000 0.317 109 G C -0.914 173.964 174.900 -0.037 0.000 1.162 109 G CA -0.527 44.558 45.100 -0.024 0.000 0.922 109 G HN 0.620 nan 8.290 nan 0.000 0.454 110 R N 2.212 122.684 120.500 -0.047 0.000 2.670 110 R HA 0.302 4.642 4.340 -0.000 0.000 0.289 110 R C -1.043 175.227 176.300 -0.049 0.000 0.965 110 R CA -0.901 55.160 56.100 -0.065 0.000 0.899 110 R CB 1.409 31.658 30.300 -0.085 0.000 1.173 110 R HN 0.461 nan 8.270 nan 0.000 0.456 111 N N 3.875 122.545 118.700 -0.050 0.000 2.482 111 N HA -0.002 4.738 4.740 -0.000 0.000 0.242 111 N C 0.418 175.916 175.510 -0.020 0.000 1.100 111 N CA 0.191 53.222 53.050 -0.032 0.000 0.946 111 N CB 1.273 39.738 38.487 -0.036 0.000 1.227 111 N HN 0.730 nan 8.380 nan 0.000 0.508 112 K N 3.427 123.816 120.400 -0.019 0.000 2.113 112 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 112 K C 1.357 177.964 176.600 0.012 0.000 1.047 112 K CA 1.474 57.752 56.287 -0.015 0.000 0.928 112 K CB 0.076 32.568 32.500 -0.013 0.000 0.716 112 K HN 0.427 nan 8.250 nan 0.000 0.446 113 N N 0.255 118.970 118.700 0.024 0.000 2.166 113 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 113 N C 1.346 176.912 175.510 0.093 0.000 1.019 113 N CA 1.282 54.361 53.050 0.049 0.000 0.856 113 N CB 0.070 38.583 38.487 0.043 0.000 0.993 113 N HN 0.239 nan 8.380 nan 0.000 0.426 114 L N -0.645 120.645 121.223 0.111 0.000 2.554 114 L HA 0.256 4.596 4.340 -0.000 0.000 0.225 114 L C -0.232 176.810 176.870 0.286 0.000 1.104 114 L CA 0.019 54.997 54.840 0.230 0.000 0.866 114 L CB 0.412 42.604 42.059 0.222 0.000 1.047 114 L HN 0.078 nan 8.230 nan 0.000 0.468 115 I N 2.317 122.947 120.570 0.101 0.000 2.405 115 I HA 0.326 4.496 4.170 -0.000 0.000 0.280 115 I C -2.263 173.803 176.117 -0.085 0.000 1.027 115 I CA -2.266 59.000 61.300 -0.056 0.000 1.161 115 I CB 1.021 38.906 38.000 -0.192 0.000 1.300 115 I HN -0.195 nan 8.210 nan 0.000 0.463 116 P HA 0.167 nan 4.420 nan 0.000 0.276 116 P C 1.011 178.242 177.300 -0.115 0.000 1.261 116 P CA -0.156 62.928 63.100 -0.026 0.000 0.800 116 P CB 1.304 33.055 31.700 0.085 0.000 1.066 117 G N 1.094 109.854 108.800 -0.067 0.000 2.450 117 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.220 117 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.220 117 G C 1.256 176.093 174.900 -0.105 0.000 1.130 117 G CA 0.509 45.559 45.100 -0.083 0.000 0.760 117 G HN 0.681 nan 8.290 nan 0.000 0.557 118 E N 0.900 121.052 120.200 -0.080 0.000 2.204 118 E HA -0.069 4.281 4.350 -0.000 0.000 0.194 118 E C 2.367 178.864 176.600 -0.172 0.000 0.989 118 E CA 1.061 57.416 56.400 -0.074 0.000 0.824 118 E CB -0.606 29.095 29.700 0.003 0.000 0.756 118 E HN 0.322 nan 8.360 nan 0.000 0.477 119 V N 1.363 121.068 119.914 -0.348 0.000 2.346 119 V HA -0.193 3.927 4.120 -0.000 0.000 0.244 119 V C 2.538 178.289 176.094 -0.572 0.000 1.037 119 V CA 1.349 63.220 62.300 -0.716 0.000 1.029 119 V CB -0.596 30.445 31.823 -1.303 0.000 0.663 119 V HN 0.175 nan 8.190 nan 0.000 0.454 120 L N 1.153 122.128 121.223 -0.415 0.000 2.013 120 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 120 L C 2.447 179.215 176.870 -0.171 0.000 1.073 120 L CA 2.541 57.218 54.840 -0.273 0.000 0.753 120 L CB -0.977 40.965 42.059 -0.194 0.000 0.890 120 L HN 0.248 nan 8.230 nan 0.000 0.432 121 A N -0.716 122.023 122.820 -0.135 0.000 1.902 121 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 121 A C 2.454 180.005 177.584 -0.055 0.000 1.181 121 A CA 1.830 53.822 52.037 -0.075 0.000 0.623 121 A CB -1.169 17.799 19.000 -0.053 0.000 0.818 121 A HN 0.589 nan 8.150 nan 0.000 0.443 122 A N -0.063 122.716 122.820 -0.068 0.000 1.933 122 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 122 A C 2.108 179.706 177.584 0.023 0.000 1.175 122 A CA 1.573 53.610 52.037 -0.001 0.000 0.628 122 A CB -0.596 18.432 19.000 0.047 0.000 0.814 122 A HN 0.520 nan 8.150 nan 0.000 0.444 123 I N -0.490 120.070 120.570 -0.016 0.000 2.202 123 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 123 I C 2.316 178.436 176.117 0.005 0.000 1.091 123 I CA 1.305 62.615 61.300 0.016 0.000 1.368 123 I CB -0.336 37.649 38.000 -0.026 0.000 1.058 123 I HN 0.292 nan 8.210 nan 0.000 0.410 124 I N 0.870 121.427 120.570 -0.022 0.000 2.179 124 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 124 I C 2.178 178.294 176.117 -0.001 0.000 1.088 124 I CA 1.368 62.660 61.300 -0.013 0.000 1.357 124 I CB -0.551 37.435 38.000 -0.024 0.000 1.051 124 I HN 0.303 nan 8.210 nan 0.000 0.409 125 N N 1.118 119.817 118.700 -0.001 0.000 2.244 125 N HA -0.098 4.642 4.740 -0.000 0.000 0.183 125 N C 1.900 177.419 175.510 0.014 0.000 1.016 125 N CA 1.475 54.529 53.050 0.007 0.000 0.866 125 N CB -0.638 37.853 38.487 0.007 0.000 0.980 125 N HN 0.424 nan 8.380 nan 0.000 0.430 126 G N 0.455 109.268 108.800 0.022 0.000 2.418 126 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 126 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 126 G C 1.589 176.500 174.900 0.019 0.000 1.158 126 G CA 1.405 46.522 45.100 0.029 0.000 0.771 126 G HN 0.251 nan 8.290 nan 0.000 0.545 127 T N 0.767 115.332 114.554 0.018 0.000 2.684 127 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 127 T C 2.208 176.909 174.700 0.001 0.000 1.036 127 T CA 1.727 63.833 62.100 0.011 0.000 1.148 127 T CB -0.183 68.692 68.868 0.012 0.000 0.863 127 T HN 0.405 nan 8.240 nan 0.000 0.436 128 E N 1.281 121.483 120.200 0.003 0.000 2.110 128 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 128 E C 2.082 178.678 176.600 -0.007 0.000 0.988 128 E CA 1.363 57.763 56.400 -0.001 0.000 0.804 128 E CB -0.217 29.486 29.700 0.005 0.000 0.745 128 E HN 0.578 nan 8.360 nan 0.000 0.458 129 E N -0.548 119.652 120.200 -0.000 0.000 2.077 129 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 129 E C 2.112 178.705 176.600 -0.011 0.000 0.989 129 E CA 1.392 57.792 56.400 -0.001 0.000 0.800 129 E CB -0.007 29.698 29.700 0.009 0.000 0.746 129 E HN 0.143 nan 8.360 nan 0.000 0.452 130 V N 1.503 121.409 119.914 -0.013 0.000 2.295 130 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 130 V C 2.281 178.342 176.094 -0.055 0.000 1.049 130 V CA 1.484 63.768 62.300 -0.027 0.000 1.024 130 V CB -0.434 31.377 31.823 -0.019 0.000 0.648 130 V HN 0.287 nan 8.190 nan 0.000 0.447 131 L N -0.639 120.550 121.223 -0.056 0.000 2.083 131 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 131 L C 1.752 178.558 176.870 -0.105 0.000 1.083 131 L CA 0.700 55.484 54.840 -0.093 0.000 0.752 131 L CB -0.459 41.549 42.059 -0.086 0.000 0.899 131 L HN 0.380 nan 8.230 nan 0.000 0.433 135 R N 1.102 121.504 120.500 -0.163 0.000 2.096 135 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 135 R C 1.129 177.375 176.300 -0.091 0.000 1.127 135 R CA 1.806 57.818 56.100 -0.148 0.000 0.968 135 R CB -0.201 30.005 30.300 -0.157 0.000 0.861 135 R HN 0.337 nan 8.270 nan 0.000 0.440 136 D N 0.155 120.512 120.400 -0.072 0.000 2.263 136 D HA -0.091 4.549 4.640 -0.000 0.000 0.208 136 D C 0.819 177.099 176.300 -0.034 0.000 0.971 136 D CA 0.968 54.945 54.000 -0.038 0.000 0.867 136 D CB -0.149 40.640 40.800 -0.019 0.000 0.929 136 D HN 0.201 nan 8.370 nan 0.000 0.492 137 N N -0.516 118.141 118.700 -0.072 0.000 2.251 137 N HA 0.150 4.890 4.740 -0.000 0.000 0.217 137 N C 0.929 176.393 175.510 -0.077 0.000 1.124 137 N CA 0.417 53.427 53.050 -0.066 0.000 0.843 137 N CB 1.552 39.939 38.487 -0.166 0.000 1.024 137 N HN 0.151 nan 8.380 nan 0.000 0.501 138 G N 0.803 109.557 108.800 -0.076 0.000 2.157 138 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.239 138 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.239 138 G C -0.057 174.789 174.900 -0.091 0.000 0.982 138 G CA -0.387 44.671 45.100 -0.071 0.000 0.650 138 G HN 0.217 nan 8.290 nan 0.000 0.527 139 I N 1.755 122.248 120.570 -0.127 0.000 2.331 139 I HA 0.477 4.647 4.170 -0.000 0.000 0.292 139 I C 1.200 177.216 176.117 -0.170 0.000 0.998 139 I CA -0.293 60.923 61.300 -0.140 0.000 1.267 139 I CB 0.933 38.831 38.000 -0.170 0.000 1.386 139 I HN 0.130 nan 8.210 nan 0.000 0.476 140 G N 7.676 116.400 108.800 -0.126 0.000 2.770 140 G HA2 0.479 4.438 3.960 -0.000 0.000 0.307 140 G HA3 0.479 4.438 3.960 -0.000 0.000 0.307 140 G C -0.391 174.356 174.900 -0.254 0.000 0.863 140 G CA -0.117 44.903 45.100 -0.133 0.000 1.595 140 G HN 0.581 nan 8.290 nan 0.000 0.496 141 I N 1.358 121.538 120.570 -0.650 0.000 2.619 141 I HA 0.700 4.870 4.170 -0.000 0.000 0.292 141 I C -1.610 173.990 176.117 -0.862 0.000 1.100 141 I CA -1.382 59.617 61.300 -0.501 0.000 1.043 141 I CB 2.041 39.893 38.000 -0.247 0.000 1.239 141 I HN 0.352 nan 8.210 nan 0.000 0.420 142 Y N 4.454 124.748 120.300 -0.009 0.000 2.433 142 Y HA 0.375 4.925 4.550 -0.000 0.000 0.337 142 Y C 0.068 175.967 175.900 -0.002 0.000 1.026 142 Y CA -0.798 57.298 58.100 -0.007 0.000 1.037 142 Y CB 1.964 40.420 38.460 -0.006 0.000 1.245 142 Y HN 0.432 nan 8.280 nan 0.000 0.443 143 S N 1.978 117.749 115.700 0.117 0.000 2.580 143 S HA 0.736 5.206 4.470 -0.000 0.000 0.274 143 S C -0.120 174.527 174.600 0.078 0.000 1.329 143 S CA 0.303 58.547 58.200 0.074 0.000 1.036 143 S CB 0.284 63.511 63.200 0.044 0.000 0.919 143 S HN 0.867 nan 8.310 nan 0.000 0.515 144 T N 0.801 115.387 114.554 0.054 0.000 2.769 144 T HA 0.703 5.053 4.350 -0.000 0.000 0.306 144 T C 0.654 175.370 174.700 0.026 0.000 1.400 144 T CA 0.043 62.167 62.100 0.039 0.000 1.007 144 T CB 0.604 69.496 68.868 0.041 0.000 1.392 144 T HN 1.732 nan 8.240 nan 0.000 0.500 145 G N 0.647 109.458 108.800 0.018 0.000 2.565 145 G HA2 0.311 4.271 3.960 -0.000 0.000 0.295 145 G HA3 0.311 4.271 3.960 -0.000 0.000 0.295 145 G C 1.089 175.995 174.900 0.010 0.000 1.165 145 G CA 1.265 46.373 45.100 0.013 0.000 0.977 145 G HN 3.045 nan 8.290 nan 0.000 0.546 146 G N -1.125 107.681 108.800 0.010 0.000 2.758 146 G HA2 0.496 4.456 3.960 -0.000 0.000 0.686 146 G HA3 0.496 4.456 3.960 -0.000 0.000 0.686 146 G C -0.523 174.378 174.900 0.001 0.000 1.389 146 G CA 1.102 46.206 45.100 0.006 0.000 0.845 146 G HN 2.569 nan 8.290 nan 0.000 0.572 147 E N -1.068 119.130 120.200 -0.003 0.000 2.451 147 E HA 0.622 4.972 4.350 -0.000 0.000 0.295 147 E C -0.692 175.900 176.600 -0.013 0.000 0.966 147 E CA -0.173 56.223 56.400 -0.007 0.000 0.808 147 E CB 1.224 30.921 29.700 -0.005 0.000 1.242 147 E HN 0.797 nan 8.360 nan 0.000 0.412 148 T N 2.681 117.224 114.554 -0.019 0.000 2.786 148 T HA 0.836 5.185 4.350 -0.000 0.000 0.283 148 T C -0.820 173.865 174.700 -0.026 0.000 0.992 148 T CA -0.191 61.892 62.100 -0.028 0.000 0.954 148 T CB 1.272 70.117 68.868 -0.038 0.000 0.934 148 T HN 0.582 nan 8.240 nan 0.000 0.440 149 A N 2.745 125.549 122.820 -0.026 0.000 2.342 149 A HA 0.674 4.993 4.320 -0.000 0.000 0.323 149 A C -0.794 176.773 177.584 -0.027 0.000 1.125 149 A CA -0.873 51.151 52.037 -0.022 0.000 0.785 149 A CB 0.719 19.708 19.000 -0.017 0.000 1.221 149 A HN 0.667 nan 8.150 nan 0.000 0.463 150 D N 2.520 122.906 120.400 -0.024 0.000 2.428 150 D HA 0.381 5.021 4.640 -0.000 0.000 0.221 150 D C 0.169 176.458 176.300 -0.019 0.000 1.123 150 D CA 0.229 54.214 54.000 -0.025 0.000 0.869 150 D CB 1.180 41.967 40.800 -0.022 0.000 1.032 150 D HN 0.504 nan 8.370 nan 0.000 0.506 151 V N 0.302 120.203 119.914 -0.021 0.000 2.793 151 V HA 0.424 4.544 4.120 -0.000 0.000 0.361 151 V C 1.390 177.473 176.094 -0.019 0.000 1.298 151 V CA -0.565 61.725 62.300 -0.018 0.000 1.343 151 V CB 0.813 32.626 31.823 -0.016 0.000 1.410 151 V HN 0.378 nan 8.190 nan 0.000 0.656 152 G N 0.534 109.323 108.800 -0.018 0.000 2.462 152 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.220 152 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.220 152 G C 0.845 175.734 174.900 -0.018 0.000 1.121 152 G CA 1.254 46.342 45.100 -0.019 0.000 0.758 152 G HN 0.552 nan 8.290 nan 0.000 0.559 153 D N -0.123 120.269 120.400 -0.014 0.000 2.310 153 D HA 0.027 4.667 4.640 -0.000 0.000 0.212 153 D C 2.388 178.679 176.300 -0.015 0.000 0.965 153 D CA 0.402 54.394 54.000 -0.014 0.000 0.879 153 D CB 0.137 40.931 40.800 -0.011 0.000 0.921 153 D HN 0.359 nan 8.370 nan 0.000 0.510 154 L N -0.834 120.380 121.223 -0.015 0.000 2.425 154 L HA 0.172 4.512 4.340 -0.000 0.000 0.215 154 L C 0.259 177.119 176.870 -0.017 0.000 1.065 154 L CA 0.166 54.997 54.840 -0.014 0.000 0.842 154 L CB 0.767 42.819 42.059 -0.012 0.000 1.033 154 L HN -0.244 nan 8.230 nan 0.000 0.474 155 V N 0.249 120.150 119.914 -0.021 0.000 2.448 155 V HA 0.270 4.390 4.120 -0.000 0.000 0.295 155 V C 0.807 176.877 176.094 -0.040 0.000 1.025 155 V CA -0.543 61.742 62.300 -0.025 0.000 0.859 155 V CB 1.789 33.597 31.823 -0.025 0.000 0.988 155 V HN 0.186 nan 8.190 nan 0.000 0.431 156 R N 1.873 122.344 120.500 -0.048 0.000 2.075 156 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 156 R C 1.594 177.816 176.300 -0.129 0.000 1.126 156 R CA 1.870 57.925 56.100 -0.075 0.000 0.963 156 R CB -0.016 30.241 30.300 -0.072 0.000 0.858 156 R HN 0.914 nan 8.270 nan 0.000 0.435 157 T N -2.972 111.498 114.554 -0.140 0.000 3.413 157 T HA 0.358 4.708 4.350 -0.000 0.000 0.187 157 T C 0.393 175.039 174.700 -0.090 0.000 0.961 157 T CA -0.365 61.605 62.100 -0.217 0.000 1.085 157 T CB 0.412 69.034 68.868 -0.409 0.000 1.345 157 T HN 0.080 nan 8.240 nan 0.000 0.326 158 I N -0.053 120.503 120.570 -0.023 0.000 2.785 158 I HA 0.671 4.841 4.170 -0.000 0.000 0.293 158 I C -2.271 173.873 176.117 0.045 0.000 1.446 158 I CA -1.402 59.892 61.300 -0.009 0.000 1.028 158 I CB 2.584 40.547 38.000 -0.063 0.000 1.349 158 I HN 0.630 nan 8.210 nan 0.000 0.438 159 I N 7.440 128.025 120.570 0.025 0.000 2.498 159 I HA 0.626 4.796 4.170 -0.000 0.000 0.290 159 I C -1.636 174.501 176.117 0.034 0.000 1.032 159 I CA -0.594 60.730 61.300 0.041 0.000 1.073 159 I CB 1.839 39.855 38.000 0.027 0.000 1.251 159 I HN 0.290 nan 8.210 nan 0.000 0.426 160 V N 6.470 126.415 119.914 0.052 0.000 2.483 160 V HA 0.570 4.690 4.120 -0.000 0.000 0.297 160 V C -0.972 175.149 176.094 0.045 0.000 1.027 160 V CA -0.599 61.729 62.300 0.047 0.000 0.855 160 V CB 1.651 33.517 31.823 0.071 0.000 0.995 160 V HN 0.631 nan 8.190 nan 0.000 0.424 161 D N 2.193 122.612 120.400 0.032 0.000 2.547 161 D HA 0.736 5.376 4.640 -0.000 0.000 0.231 161 D C -0.562 175.756 176.300 0.030 0.000 1.099 161 D CA -0.207 53.812 54.000 0.031 0.000 0.901 161 D CB 2.553 43.365 40.800 0.020 0.000 1.478 161 D HN 0.663 nan 8.370 nan 0.000 0.471 162 S N -0.657 115.063 115.700 0.034 0.000 2.570 162 S HA 0.812 5.282 4.470 -0.000 0.000 0.286 162 S C -0.838 173.785 174.600 0.038 0.000 1.099 162 S CA -0.539 57.683 58.200 0.037 0.000 0.913 162 S CB 2.094 65.321 63.200 0.045 0.000 1.085 162 S HN 0.252 nan 8.310 nan 0.000 0.480 163 T N 1.519 116.097 114.554 0.041 0.000 2.916 163 T HA 0.696 5.045 4.350 -0.000 0.000 0.298 163 T C -0.530 174.206 174.700 0.061 0.000 1.031 163 T CA -0.622 61.506 62.100 0.047 0.000 0.993 163 T CB 1.380 70.268 68.868 0.033 0.000 1.045 163 T HN 1.371 nan 8.240 nan 0.000 0.454 164 V N 0.331 120.296 119.914 0.085 0.000 2.914 164 V HA 0.972 5.092 4.120 -0.000 0.000 0.314 164 V C -0.606 175.540 176.094 0.087 0.000 1.084 164 V CA -0.686 61.663 62.300 0.083 0.000 0.963 164 V CB 2.098 33.971 31.823 0.083 0.000 1.025 164 V HN 0.841 nan 8.190 nan 0.000 0.432 165 T N 2.658 117.256 114.554 0.072 0.000 2.886 165 T HA 0.626 4.976 4.350 -0.000 0.000 0.292 165 T C -0.969 173.771 174.700 0.065 0.000 1.012 165 T CA -0.343 61.799 62.100 0.069 0.000 0.982 165 T CB 1.258 70.160 68.868 0.058 0.000 1.018 165 T HN 1.172 nan 8.240 nan 0.000 0.451 166 C N 3.871 123.209 119.300 0.065 0.000 2.698 166 C HA 0.843 5.303 4.460 -0.000 0.000 0.309 166 C C -0.236 174.798 174.990 0.073 0.000 1.186 166 C CA -0.611 58.444 59.018 0.062 0.000 1.474 166 C CB 1.159 28.926 27.740 0.045 0.000 2.020 166 C HN 1.112 nan 8.230 nan 0.000 0.474 170 R N 1.314 121.729 120.500 -0.142 0.000 2.105 170 R HA -0.230 4.110 4.340 -0.000 0.000 0.239 170 R C 2.020 178.313 176.300 -0.012 0.000 1.135 170 R CA 2.236 58.347 56.100 0.020 0.000 0.967 170 R CB -0.047 30.330 30.300 0.128 0.000 0.861 170 R HN 0.631 nan 8.270 nan 0.000 0.442 171 Q N 0.331 120.096 119.800 -0.059 0.000 2.364 171 Q HA -0.140 4.200 4.340 -0.000 0.000 0.207 171 Q C 0.358 176.323 176.000 -0.060 0.000 0.970 171 Q CA 1.447 57.225 55.803 -0.041 0.000 0.888 171 Q CB 0.164 28.872 28.738 -0.050 0.000 0.951 171 Q HN 0.237 nan 8.270 nan 0.000 0.469 172 D N 0.747 121.093 120.400 -0.090 0.000 2.339 172 D HA 0.101 4.741 4.640 -0.000 0.000 0.217 172 D C -0.059 176.170 176.300 -0.118 0.000 1.050 172 D CA 0.028 53.976 54.000 -0.086 0.000 0.856 172 D CB 0.536 41.289 40.800 -0.077 0.000 0.922 172 D HN 0.038 nan 8.370 nan 0.000 0.518 173 V N 2.204 122.008 119.914 -0.183 0.000 2.599 173 V HA -0.017 4.103 4.120 -0.000 0.000 0.300 173 V C 0.794 176.750 176.094 -0.231 0.000 1.034 173 V CA 0.079 62.199 62.300 -0.300 0.000 1.115 173 V CB 0.783 32.185 31.823 -0.700 0.000 0.934 173 V HN -0.003 nan 8.190 nan 0.000 0.485 174 I N 4.507 124.967 120.570 -0.184 0.000 2.315 174 I HA 0.325 4.495 4.170 -0.000 0.000 0.291 174 I C 0.367 176.415 176.117 -0.114 0.000 1.006 174 I CA 0.360 61.589 61.300 -0.119 0.000 1.265 174 I CB 1.459 39.403 38.000 -0.093 0.000 1.387 174 I HN 0.632 nan 8.210 nan 0.000 0.475 175 S N 4.410 120.074 115.700 -0.060 0.000 2.501 175 S HA 0.339 4.809 4.470 -0.000 0.000 0.301 175 S C 0.645 175.254 174.600 0.016 0.000 1.096 175 S CA -0.734 57.466 58.200 -0.000 0.000 1.063 175 S CB 1.077 64.320 63.200 0.071 0.000 1.042 175 S HN 0.558 nan 8.310 nan 0.000 0.494 176 N N 2.676 121.393 118.700 0.028 0.000 2.515 176 N HA -0.014 4.726 4.740 -0.000 0.000 0.191 176 N C 1.572 177.113 175.510 0.051 0.000 1.182 176 N CA 0.445 53.502 53.050 0.013 0.000 0.879 176 N CB -0.082 38.393 38.487 -0.019 0.000 0.984 176 N HN 0.883 nan 8.380 nan 0.000 0.453 177 E N 0.214 120.460 120.200 0.077 0.000 2.219 177 E HA -0.200 4.150 4.350 -0.000 0.000 0.198 177 E C 0.525 177.154 176.600 0.049 0.000 0.998 177 E CA 1.268 57.712 56.400 0.074 0.000 0.818 177 E CB -0.432 29.319 29.700 0.086 0.000 0.741 177 E HN 0.386 nan 8.360 nan 0.000 0.477 178 N N 0.412 119.137 118.700 0.040 0.000 2.398 178 N HA 0.172 4.912 4.740 -0.000 0.000 0.188 178 N C -0.114 175.417 175.510 0.035 0.000 1.122 178 N CA -0.250 52.824 53.050 0.040 0.000 0.866 178 N CB 0.165 38.679 38.487 0.045 0.000 0.970 178 N HN 0.139 nan 8.380 nan 0.000 0.462 179 I N 2.482 123.055 120.570 0.005 0.000 2.741 179 I HA -0.100 4.070 4.170 -0.000 0.000 0.288 179 I C 0.295 176.423 176.117 0.018 0.000 1.192 179 I CA 0.658 61.947 61.300 -0.019 0.000 1.426 179 I CB 0.131 38.021 38.000 -0.183 0.000 1.367 179 I HN 0.197 nan 8.210 nan 0.000 0.563 180 K N 5.320 125.752 120.400 0.053 0.000 2.536 180 K HA 0.780 5.100 4.320 -0.000 0.000 0.269 180 K C -1.070 175.565 176.600 0.059 0.000 0.965 180 K CA -1.080 55.237 56.287 0.050 0.000 0.860 180 K CB 1.372 33.900 32.500 0.047 0.000 1.423 180 K HN 0.432 nan 8.250 nan 0.000 0.438 181 A N 0.513 123.362 122.820 0.049 0.000 2.565 181 A HA 0.409 4.729 4.320 -0.000 0.000 0.237 181 A C 1.302 178.907 177.584 0.035 0.000 1.053 181 A CA 1.277 53.341 52.037 0.044 0.000 0.755 181 A CB -1.191 17.833 19.000 0.040 0.000 0.980 181 A HN 1.544 nan 8.150 nan 0.000 0.506 182 G N 2.135 110.951 108.800 0.027 0.000 2.258 182 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.233 182 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.233 182 G C 0.287 175.192 174.900 0.008 0.000 1.006 182 G CA 0.258 45.365 45.100 0.012 0.000 0.620 182 G HN 0.967 nan 8.290 nan 0.000 0.511 183 N N 0.635 119.356 118.700 0.036 0.000 2.395 183 N HA 0.368 5.108 4.740 -0.000 0.000 0.246 183 N C 0.695 176.201 175.510 -0.007 0.000 1.246 183 N CA 0.544 53.619 53.050 0.042 0.000 0.879 183 N CB 1.203 39.770 38.487 0.133 0.000 1.098 183 N HN 0.786 nan 8.380 nan 0.000 0.444 184 V N -0.018 119.862 119.914 -0.057 0.000 3.096 184 V HA 0.619 4.739 4.120 -0.000 0.000 0.319 184 V C -0.116 175.848 176.094 -0.217 0.000 1.082 184 V CA -0.777 61.449 62.300 -0.124 0.000 1.022 184 V CB 1.241 32.981 31.823 -0.138 0.000 1.103 184 V HN 0.446 nan 8.190 nan 0.000 0.455 185 I N 1.872 122.255 120.570 -0.313 0.000 2.411 185 I HA 0.436 4.606 4.170 -0.000 0.000 0.284 185 I C -0.758 175.103 176.117 -0.428 0.000 1.012 185 I CA -0.757 60.234 61.300 -0.515 0.000 1.119 185 I CB 1.822 39.467 38.000 -0.591 0.000 1.261 185 I HN 0.401 nan 8.210 nan 0.000 0.448 186 V N 5.242 124.907 119.914 -0.415 0.000 2.383 186 V HA 0.539 4.659 4.120 -0.000 0.000 0.275 186 V C 0.784 176.495 176.094 -0.637 0.000 1.036 186 V CA -0.403 61.596 62.300 -0.502 0.000 0.889 186 V CB 1.182 32.735 31.823 -0.450 0.000 0.985 186 V HN 0.875 nan 8.190 nan 0.000 0.459 187 G N 3.625 111.997 108.800 -0.713 0.000 2.371 187 G HA2 0.680 4.640 3.960 -0.000 0.000 0.326 187 G HA3 0.680 4.640 3.960 -0.000 0.000 0.326 187 G C -1.225 173.366 174.900 -0.514 0.000 1.127 187 G CA -0.371 44.339 45.100 -0.649 0.000 0.885 187 G HN 0.446 nan 8.290 nan 0.000 0.477 188 F N 1.324 121.303 119.950 0.049 0.000 2.449 188 F HA 0.565 5.092 4.527 -0.000 0.000 0.342 188 F C 0.814 176.661 175.800 0.077 0.000 1.127 188 F CA -0.816 57.232 58.000 0.080 0.000 0.975 188 F CB 1.931 40.921 39.000 -0.015 0.000 1.146 188 F HN 0.653 nan 8.300 nan 0.000 0.444 189 A N 1.462 124.209 122.820 -0.122 0.000 2.520 189 A HA 0.296 4.616 4.320 -0.000 0.000 0.235 189 A C 1.167 178.691 177.584 -0.101 0.000 1.065 189 A CA 0.376 52.061 52.037 -0.586 0.000 0.764 189 A CB 0.071 18.344 19.000 -1.213 0.000 1.002 189 A HN 0.933 nan 8.150 nan 0.000 0.502 190 S N 0.328 116.040 115.700 0.020 0.000 2.558 190 S HA 0.225 4.695 4.470 -0.000 0.000 0.217 190 S C 0.194 174.815 174.600 0.035 0.000 0.975 190 S CA 0.580 58.879 58.200 0.165 0.000 0.912 190 S CB -0.521 62.870 63.200 0.318 0.000 0.776 190 S HN 1.012 nan 8.310 nan 0.000 0.526 191 Y N -1.721 118.505 120.300 -0.124 0.000 2.605 191 Y HA 0.859 5.409 4.550 -0.000 0.000 0.343 191 Y C 0.593 176.357 175.900 -0.227 0.000 1.036 191 Y CA -0.759 57.201 58.100 -0.233 0.000 1.065 191 Y CB 0.892 39.258 38.460 -0.156 0.000 1.288 191 Y HN 0.305 nan 8.280 nan 0.000 0.481 192 G N 0.887 109.524 108.800 -0.272 0.000 2.395 192 G HA2 0.078 4.038 3.960 -0.000 0.000 0.201 192 G HA3 0.078 4.038 3.960 -0.000 0.000 0.201 192 G C -1.377 173.429 174.900 -0.157 0.000 1.206 192 G CA -0.264 44.772 45.100 -0.106 0.000 1.210 192 G HN 1.015 nan 8.290 nan 0.000 0.557 193 Q N 0.592 120.328 119.800 -0.106 0.000 2.406 193 Q HA 0.520 4.860 4.340 -0.000 0.000 0.244 193 Q C 0.245 176.142 176.000 -0.172 0.000 0.884 193 Q CA 0.187 55.916 55.803 -0.123 0.000 0.813 193 Q CB 1.116 29.843 28.738 -0.017 0.000 1.368 193 Q HN 1.222 nan 8.270 nan 0.000 0.439 194 T N -0.689 113.677 114.554 -0.315 0.000 2.754 194 T HA 0.159 4.508 4.350 -0.000 0.000 0.286 194 T C 1.404 175.903 174.700 -0.336 0.000 0.997 194 T CA 0.234 62.078 62.100 -0.427 0.000 0.982 194 T CB 1.101 69.375 68.868 -0.990 0.000 1.027 194 T HN 0.620 nan 8.240 nan 0.000 0.529 195 S N 0.127 115.697 115.700 -0.216 0.000 2.474 195 S HA -0.121 4.349 4.470 -0.000 0.000 0.235 195 S C 1.301 175.912 174.600 0.019 0.000 0.997 195 S CA 0.715 58.894 58.200 -0.034 0.000 0.949 195 S CB -1.046 62.212 63.200 0.098 0.000 0.766 195 S HN 0.945 nan 8.310 nan 0.000 0.517 196 Y N 0.159 120.490 120.300 0.052 0.000 2.555 196 Y HA 0.633 5.183 4.550 -0.000 0.000 0.259 196 Y C 0.104 175.991 175.900 -0.023 0.000 1.179 196 Y CA -1.336 56.773 58.100 0.015 0.000 1.230 196 Y CB -0.498 37.967 38.460 0.008 0.000 1.146 196 Y HN 0.145 nan 8.280 nan 0.000 0.526 197 E N 0.707 120.819 120.200 -0.148 0.000 2.202 197 E HA 0.262 4.612 4.350 -0.000 0.000 0.272 197 E C 0.303 176.874 176.600 -0.048 0.000 0.951 197 E CA -0.080 56.260 56.400 -0.100 0.000 0.813 197 E CB 1.663 31.250 29.700 -0.190 0.000 1.151 197 E HN 0.339 nan 8.360 nan 0.000 0.398 198 T N -2.008 112.534 114.554 -0.020 0.000 3.023 198 T HA 0.128 4.478 4.350 -0.000 0.000 0.253 198 T C 0.263 174.966 174.700 0.005 0.000 1.038 198 T CA -0.242 61.857 62.100 -0.001 0.000 0.962 198 T CB 0.335 69.209 68.868 0.010 0.000 1.018 198 T HN 0.201 nan 8.240 nan 0.000 0.521 199 E N -0.111 120.088 120.200 -0.001 0.000 2.408 199 E HA 0.418 4.768 4.350 -0.000 0.000 0.275 199 E C -1.714 174.913 176.600 0.045 0.000 0.935 199 E CA -1.340 55.079 56.400 0.031 0.000 0.775 199 E CB 1.041 30.756 29.700 0.025 0.000 1.277 199 E HN 0.379 nan 8.360 nan 0.000 0.455 200 Y N 2.074 122.359 120.300 -0.025 0.000 2.712 200 Y HA 0.123 4.672 4.550 -0.000 0.000 0.333 200 Y C 0.282 176.168 175.900 -0.024 0.000 1.225 200 Y CA 0.423 58.512 58.100 -0.017 0.000 1.499 200 Y CB 0.458 38.919 38.460 0.001 0.000 1.288 200 Y HN 0.514 nan 8.280 nan 0.000 0.575 201 N N 3.955 122.238 118.700 -0.696 0.000 2.424 201 N HA 0.209 4.949 4.740 -0.000 0.000 0.271 201 N C 0.617 175.597 175.510 -0.884 0.000 0.985 201 N CA 0.335 53.045 53.050 -0.568 0.000 0.921 201 N CB 1.583 39.860 38.487 -0.350 0.000 1.149 201 N HN 1.015 nan 8.380 nan 0.000 0.492 202 G N 1.401 109.908 108.800 -0.487 0.000 2.598 202 G HA2 0.287 4.247 3.960 -0.000 0.000 0.215 202 G HA3 0.287 4.247 3.960 -0.000 0.000 0.215 202 G C 0.714 175.511 174.900 -0.172 0.000 1.131 202 G CA 0.540 45.489 45.100 -0.252 0.000 0.785 202 G HN 0.992 nan 8.290 nan 0.000 0.539 206 S N 0.115 115.912 115.700 0.161 0.000 2.819 206 S HA 0.318 4.788 4.470 -0.000 0.000 0.249 206 S C 0.053 174.727 174.600 0.123 0.000 1.030 206 S CA -0.362 57.917 58.200 0.131 0.000 1.052 206 S CB 0.129 63.397 63.200 0.113 0.000 1.017 206 S HN 0.451 nan 8.310 nan 0.000 0.576 207 N N 0.745 119.527 118.700 0.136 0.000 2.456 207 N HA 0.558 5.298 4.740 -0.000 0.000 0.296 207 N C 0.772 176.331 175.510 0.081 0.000 1.102 207 N CA 0.240 53.331 53.050 0.068 0.000 0.924 207 N CB 1.197 39.686 38.487 0.004 0.000 1.186 207 N HN 0.125 nan 8.380 nan 0.000 0.492 208 G N 0.398 109.176 108.800 -0.037 0.000 2.143 208 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.248 208 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.248 208 G C 0.569 175.595 174.900 0.210 0.000 0.991 208 G CA -0.313 44.742 45.100 -0.074 0.000 0.689 208 G HN 0.448 nan 8.290 nan 0.000 0.522 209 L N 0.656 121.983 121.223 0.173 0.000 2.456 209 L HA -0.017 4.323 4.340 -0.000 0.000 0.224 209 L C 2.767 179.730 176.870 0.154 0.000 1.148 209 L CA 2.294 57.240 54.840 0.177 0.000 0.825 209 L CB -1.575 40.565 42.059 0.134 0.000 0.937 209 L HN 0.413 nan 8.230 nan 0.000 0.450 210 T N -0.916 113.722 114.554 0.141 0.000 2.652 210 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 210 T C 2.124 176.937 174.700 0.188 0.000 1.039 210 T CA 1.932 64.133 62.100 0.168 0.000 1.153 210 T CB -0.088 68.853 68.868 0.123 0.000 0.863 210 T HN 0.344 nan 8.240 nan 0.000 0.428 211 S N 1.135 116.943 115.700 0.181 0.000 2.356 211 S HA -0.045 4.425 4.470 -0.000 0.000 0.223 211 S C 2.393 177.094 174.600 0.168 0.000 1.032 211 S CA 1.350 59.662 58.200 0.187 0.000 1.005 211 S CB -0.602 62.759 63.200 0.269 0.000 0.867 211 S HN 0.491 nan 8.310 nan 0.000 0.449 212 A N 1.065 124.014 122.820 0.215 0.000 2.019 212 A HA 0.005 4.325 4.320 -0.000 0.000 0.219 212 A C 2.267 179.931 177.584 0.134 0.000 1.164 212 A CA 1.282 53.389 52.037 0.117 0.000 0.644 212 A CB -0.416 18.671 19.000 0.144 0.000 0.805 212 A HN 0.635 nan 8.150 nan 0.000 0.449 213 R N -1.931 118.666 120.500 0.161 0.000 2.064 213 R HA 0.076 4.416 4.340 -0.000 0.000 0.221 213 R C 2.111 178.507 176.300 0.160 0.000 1.136 213 R CA 1.030 57.256 56.100 0.210 0.000 0.980 213 R CB -0.325 29.985 30.300 0.017 0.000 0.876 213 R HN 0.568 nan 8.270 nan 0.000 0.437 214 H N 0.381 119.508 119.070 0.095 0.000 2.470 214 H HA 0.019 4.575 4.556 -0.000 0.000 0.289 214 H C 0.973 176.319 175.328 0.030 0.000 1.033 214 H CA 1.000 57.035 56.048 -0.022 0.000 1.331 214 H CB 0.274 29.929 29.762 -0.177 0.000 1.414 214 H HN 0.186 nan 8.280 nan 0.000 0.545 215 D N 0.015 120.486 120.400 0.119 0.000 2.234 215 D HA -0.055 4.585 4.640 -0.000 0.000 0.205 215 D C 2.191 178.462 176.300 -0.048 0.000 0.962 215 D CA 0.317 54.337 54.000 0.034 0.000 0.855 215 D CB 0.288 41.095 40.800 0.012 0.000 0.951 215 D HN 0.141 nan 8.370 nan 0.000 0.500 216 V N 0.046 119.880 119.914 -0.133 0.000 2.575 216 V HA 0.029 4.149 4.120 -0.000 0.000 0.242 216 V C 0.514 176.317 176.094 -0.486 0.000 1.045 216 V CA 0.683 62.730 62.300 -0.422 0.000 1.065 216 V CB -0.051 31.334 31.823 -0.731 0.000 0.717 216 V HN -0.058 nan 8.190 nan 0.000 0.467 217 F N 1.473 121.466 119.950 0.072 0.000 2.397 217 F HA 0.452 4.979 4.527 -0.000 0.000 0.331 217 F C 0.580 176.434 175.800 0.089 0.000 1.090 217 F CA -1.406 56.630 58.000 0.060 0.000 1.065 217 F CB 0.403 39.423 39.000 0.033 0.000 1.184 217 F HN 0.165 nan 8.300 nan 0.000 0.499 218 N N 0.215 119.040 118.700 0.209 0.000 2.434 218 N HA 0.076 4.815 4.740 -0.000 0.000 0.266 218 N C 0.208 175.775 175.510 0.095 0.000 1.223 218 N CA -0.532 52.593 53.050 0.125 0.000 0.972 218 N CB 0.286 38.820 38.487 0.078 0.000 1.207 218 N HN 0.627 nan 8.380 nan 0.000 0.525 219 N N -0.207 118.552 118.700 0.097 0.000 2.515 219 N HA -0.068 4.672 4.740 -0.000 0.000 0.185 219 N C 0.726 176.271 175.510 0.059 0.000 1.109 219 N CA 0.102 53.219 53.050 0.112 0.000 0.903 219 N CB 0.109 38.654 38.487 0.096 0.000 0.969 219 N HN 0.378 nan 8.380 nan 0.000 0.450 220 V N 1.545 121.470 119.914 0.019 0.000 2.380 220 V HA -0.248 3.872 4.120 -0.000 0.000 0.251 220 V C 2.285 178.364 176.094 -0.026 0.000 1.063 220 V CA 1.295 63.592 62.300 -0.004 0.000 1.055 220 V CB -0.373 31.442 31.823 -0.013 0.000 0.657 220 V HN 0.377 nan 8.190 nan 0.000 0.455 221 L N -0.258 120.904 121.223 -0.101 0.000 2.275 221 L HA -0.093 4.247 4.340 -0.000 0.000 0.215 221 L C 2.632 179.547 176.870 0.076 0.000 1.119 221 L CA 1.083 55.840 54.840 -0.137 0.000 0.790 221 L CB -0.782 40.871 42.059 -0.677 0.000 0.919 221 L HN 0.361 nan 8.230 nan 0.000 0.443 222 A N -0.347 122.583 122.820 0.183 0.000 1.855 222 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 222 A C 2.509 180.337 177.584 0.406 0.000 1.191 222 A CA 1.973 54.263 52.037 0.421 0.000 0.613 222 A CB -0.545 18.611 19.000 0.259 0.000 0.829 222 A HN 0.323 nan 8.150 nan 0.000 0.442 223 S N -0.858 114.962 115.700 0.200 0.000 2.428 223 S HA -0.062 4.408 4.470 -0.000 0.000 0.230 223 S C 1.925 176.544 174.600 0.031 0.000 1.014 223 S CA 1.363 59.636 58.200 0.123 0.000 0.957 223 S CB -0.099 63.139 63.200 0.064 0.000 0.784 223 S HN 0.618 nan 8.310 nan 0.000 0.499 224 K N 0.042 120.404 120.400 -0.062 0.000 2.116 224 K HA -0.012 4.308 4.320 -0.000 0.000 0.203 224 K C -0.448 175.852 176.600 -0.499 0.000 1.052 224 K CA 0.957 57.026 56.287 -0.364 0.000 0.952 224 K CB 0.095 32.241 32.500 -0.589 0.000 0.729 224 K HN 0.308 nan 8.250 nan 0.000 0.446 225 Y N 0.407 120.824 120.300 0.195 0.000 2.562 225 Y HA 0.254 4.804 4.550 -0.000 0.000 0.363 225 Y C -2.066 174.020 175.900 0.310 0.000 0.991 225 Y CA -2.514 55.741 58.100 0.257 0.000 1.121 225 Y CB 1.294 39.930 38.460 0.293 0.000 1.159 225 Y HN 0.122 nan 8.280 nan 0.000 0.651 226 P HA -0.200 nan 4.420 nan 0.000 0.225 226 P C 0.972 178.182 177.300 -0.151 0.000 1.148 226 P CA 1.408 64.489 63.100 -0.033 0.000 0.779 226 P CB 0.451 32.122 31.700 -0.048 0.000 0.780 227 E N 0.888 121.117 120.200 0.047 0.000 2.418 227 E HA -0.083 4.267 4.350 -0.000 0.000 0.197 227 E C 1.443 178.045 176.600 0.003 0.000 1.026 227 E CA 1.139 57.529 56.400 -0.016 0.000 0.862 227 E CB -0.781 28.911 29.700 -0.014 0.000 0.799 227 E HN 0.336 nan 8.360 nan 0.000 0.518 228 S N -0.131 115.693 115.700 0.207 0.000 2.593 228 S HA 0.182 4.652 4.470 -0.000 0.000 0.217 228 S C 0.389 175.250 174.600 0.435 0.000 0.966 228 S CA -0.448 57.954 58.200 0.336 0.000 0.914 228 S CB -0.730 62.788 63.200 0.531 0.000 0.776 228 S HN 0.374 nan 8.310 nan 0.000 0.523 229 F N -1.234 118.818 119.950 0.171 0.000 2.741 229 F HA 0.672 5.198 4.527 -0.000 0.000 0.313 229 F C -1.370 174.480 175.800 0.084 0.000 1.153 229 F CA -1.647 56.437 58.000 0.139 0.000 0.931 229 F CB 0.236 39.341 39.000 0.175 0.000 1.335 229 F HN -0.150 nan 8.300 nan 0.000 0.460 230 D N 3.261 123.752 120.400 0.152 0.000 2.339 230 D HA 0.287 4.926 4.640 -0.000 0.000 0.256 230 D C -1.525 174.797 176.300 0.035 0.000 1.214 230 D CA -2.465 51.548 54.000 0.021 0.000 0.877 230 D CB 1.432 42.271 40.800 0.065 0.000 1.111 230 D HN 0.365 nan 8.370 nan 0.000 0.478 231 P HA -0.108 nan 4.420 nan 0.000 0.228 231 P C 0.691 178.036 177.300 0.074 0.000 1.151 231 P CA 0.465 63.539 63.100 -0.044 0.000 0.770 231 P CB 0.306 31.943 31.700 -0.104 0.000 0.786 232 K N -0.600 119.830 120.400 0.049 0.000 2.426 232 K HA 0.129 4.449 4.320 -0.000 0.000 0.193 232 K C 1.062 177.688 176.600 0.044 0.000 1.028 232 K CA -0.065 56.246 56.287 0.040 0.000 1.047 232 K CB -0.824 31.686 32.500 0.018 0.000 0.821 232 K HN 0.095 nan 8.250 nan 0.000 0.513 233 V N 3.433 123.389 119.914 0.069 0.000 2.599 233 V HA 0.082 4.202 4.120 -0.000 0.000 0.300 233 V C -2.252 173.843 176.094 0.001 0.000 1.034 233 V CA -1.723 60.582 62.300 0.007 0.000 1.115 233 V CB 0.258 32.045 31.823 -0.060 0.000 0.934 233 V HN 0.222 nan 8.190 nan 0.000 0.485 234 P HA 0.009 nan 4.420 nan 0.000 0.261 234 P C 1.022 178.302 177.300 -0.033 0.000 1.173 234 P CA 0.409 63.497 63.100 -0.020 0.000 0.760 234 P CB 0.434 32.117 31.700 -0.029 0.000 0.783 235 E N 2.929 123.129 120.200 -0.001 0.000 2.160 235 E HA -0.274 4.076 4.350 -0.000 0.000 0.195 235 E C 1.282 177.867 176.600 -0.025 0.000 0.991 235 E CA 1.713 58.114 56.400 0.002 0.000 0.810 235 E CB -1.524 28.196 29.700 0.033 0.000 0.742 235 E HN 0.663 nan 8.360 nan 0.000 0.466 236 N N 1.160 119.846 118.700 -0.023 0.000 2.453 236 N HA -0.078 4.662 4.740 -0.000 0.000 0.183 236 N C 1.842 177.326 175.510 -0.043 0.000 1.041 236 N CA 1.386 54.423 53.050 -0.022 0.000 0.900 236 N CB -0.377 38.101 38.487 -0.014 0.000 0.961 236 N HN 0.467 nan 8.380 nan 0.000 0.443 237 L N 0.413 121.586 121.223 -0.083 0.000 2.616 237 L HA 0.265 4.605 4.340 -0.000 0.000 0.229 237 L C 0.197 176.930 176.870 -0.229 0.000 1.110 237 L CA -0.134 54.632 54.840 -0.125 0.000 0.884 237 L CB 0.489 42.464 42.059 -0.139 0.000 1.115 237 L HN -0.109 nan 8.230 nan 0.000 0.481 238 V N 0.337 120.097 119.914 -0.257 0.000 2.461 238 V HA 0.080 4.200 4.120 -0.000 0.000 0.275 238 V C -0.178 175.887 176.094 -0.048 0.000 1.047 238 V CA -0.542 61.521 62.300 -0.395 0.000 0.955 238 V CB 0.034 31.541 31.823 -0.526 0.000 0.988 238 V HN 0.280 nan 8.190 nan 0.000 0.471 239 Y N 3.384 123.825 120.300 0.234 0.000 2.976 239 Y HA -0.237 4.313 4.550 -0.000 0.000 0.204 239 Y C 1.717 177.652 175.900 0.058 0.000 1.257 239 Y CA 0.871 59.042 58.100 0.118 0.000 0.856 239 Y CB -1.686 36.803 38.460 0.047 0.000 1.222 239 Y HN 0.860 nan 8.280 nan 0.000 0.442 240 S N -1.662 114.138 115.700 0.166 0.000 2.556 240 S HA 0.399 4.869 4.470 -0.000 0.000 0.216 240 S C 1.279 175.915 174.600 0.060 0.000 0.970 240 S CA 0.043 58.293 58.200 0.083 0.000 0.912 240 S CB 0.451 63.672 63.200 0.036 0.000 0.790 240 S HN 0.671 nan 8.310 nan 0.000 0.504 241 G N 0.751 109.591 108.800 0.067 0.000 2.510 241 G HA2 0.546 4.506 3.960 -0.000 0.000 0.280 241 G HA3 0.546 4.506 3.960 -0.000 0.000 0.280 241 G C -0.390 174.517 174.900 0.011 0.000 1.386 241 G CA -0.733 44.370 45.100 0.004 0.000 1.047 241 G HN 0.444 nan 8.290 nan 0.000 0.527 245 L N 0.418 121.719 121.223 0.129 0.000 2.081 245 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 245 L C 2.043 179.021 176.870 0.180 0.000 1.080 245 L CA 1.954 56.829 54.840 0.058 0.000 0.754 245 L CB -0.425 41.541 42.059 -0.154 0.000 0.893 245 L HN 0.741 nan 8.230 nan 0.000 0.433 246 T N -5.297 109.314 114.554 0.095 0.000 3.145 246 T HA 0.119 4.469 4.350 -0.000 0.000 0.255 246 T C 0.402 175.163 174.700 0.101 0.000 1.039 246 T CA -0.580 61.579 62.100 0.098 0.000 0.928 246 T CB -0.268 68.602 68.868 0.002 0.000 1.029 246 T HN -0.033 nan 8.240 nan 0.000 0.554 247 D N 4.305 124.778 120.400 0.122 0.000 2.414 247 D HA 0.248 4.887 4.640 -0.000 0.000 0.242 247 D C -2.010 174.362 176.300 0.119 0.000 1.129 247 D CA -1.424 52.639 54.000 0.106 0.000 0.885 247 D CB 1.163 42.031 40.800 0.113 0.000 1.198 247 D HN 0.237 nan 8.370 nan 0.000 0.437 248 P HA 0.172 nan 4.420 nan 0.000 0.276 248 P C -1.091 176.317 177.300 0.181 0.000 1.261 248 P CA -0.358 62.806 63.100 0.107 0.000 0.800 248 P CB 0.611 32.344 31.700 0.054 0.000 1.066 249 Y N 0.109 120.401 120.300 -0.013 0.000 2.421 249 Y HA 0.364 4.913 4.550 -0.000 0.000 0.339 249 Y C -0.479 175.396 175.900 -0.041 0.000 0.996 249 Y CA -1.398 56.686 58.100 -0.027 0.000 1.046 249 Y CB 1.484 39.925 38.460 -0.032 0.000 1.226 249 Y HN 0.187 nan 8.280 nan 0.000 0.445 250 L N 6.014 126.994 121.223 -0.405 0.000 2.490 250 L HA 0.149 4.489 4.340 -0.000 0.000 0.274 250 L C 0.725 177.479 176.870 -0.193 0.000 1.201 250 L CA 0.799 55.482 54.840 -0.262 0.000 0.869 250 L CB -0.081 41.800 42.059 -0.297 0.000 1.123 250 L HN 0.940 nan 8.230 nan 0.000 0.484 251 N N 1.819 120.444 118.700 -0.125 0.000 2.782 251 N HA -0.176 4.564 4.740 -0.000 0.000 0.251 251 N C -0.917 174.505 175.510 -0.146 0.000 1.101 251 N CA 1.202 54.185 53.050 -0.112 0.000 0.764 251 N CB -1.206 37.224 38.487 -0.095 0.000 1.122 251 N HN 0.700 nan 8.380 nan 0.000 0.561 252 V N -3.177 116.653 119.914 -0.140 0.000 2.876 252 V HA 0.798 4.918 4.120 -0.000 0.000 0.312 252 V C -1.671 174.304 176.094 -0.199 0.000 1.085 252 V CA -1.142 60.998 62.300 -0.266 0.000 0.945 252 V CB 1.997 33.731 31.823 -0.148 0.000 1.017 252 V HN -0.108 nan 8.190 nan 0.000 0.428 253 P HA 0.271 nan 4.420 nan 0.000 0.249 253 P C 0.020 177.305 177.300 -0.025 0.000 1.229 253 P CA 0.273 63.306 63.100 -0.112 0.000 0.788 253 P CB 0.181 31.823 31.700 -0.097 0.000 1.072 254 L N 0.654 121.878 121.223 0.002 0.000 2.334 254 L HA 0.341 4.681 4.340 -0.000 0.000 0.272 254 L C 0.567 177.473 176.870 0.059 0.000 1.020 254 L CA -1.298 53.569 54.840 0.045 0.000 0.812 254 L CB 0.963 43.068 42.059 0.078 0.000 1.264 254 L HN -0.145 nan 8.230 nan 0.000 0.439 255 D N 1.041 121.483 120.400 0.069 0.000 2.371 255 D HA 0.146 4.786 4.640 -0.000 0.000 0.242 255 D C 0.914 177.271 176.300 0.096 0.000 1.218 255 D CA -0.075 53.988 54.000 0.105 0.000 0.945 255 D CB 0.977 41.865 40.800 0.148 0.000 1.137 255 D HN 0.558 nan 8.370 nan 0.000 0.464 256 A N 0.771 123.673 122.820 0.137 0.000 1.908 256 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 256 A C 2.114 179.846 177.584 0.246 0.000 1.181 256 A CA 2.155 54.270 52.037 0.130 0.000 0.627 256 A CB -1.517 17.579 19.000 0.160 0.000 0.818 256 A HN 0.702 nan 8.150 nan 0.000 0.445 257 G N -0.476 108.472 108.800 0.247 0.000 2.404 257 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.215 257 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.215 257 G C 1.601 176.362 174.900 -0.231 0.000 1.174 257 G CA 0.954 46.070 45.100 0.026 0.000 0.780 257 G HN 0.411 nan 8.290 nan 0.000 0.537 258 K N -0.083 120.115 120.400 -0.337 0.000 2.211 258 K HA 0.064 4.384 4.320 -0.000 0.000 0.203 258 K C 2.355 178.864 176.600 -0.153 0.000 1.050 258 K CA 0.351 56.427 56.287 -0.351 0.000 0.945 258 K CB -0.478 31.845 32.500 -0.295 0.000 0.732 258 K HN 0.330 nan 8.250 nan 0.000 0.451 259 L N 0.973 122.155 121.223 -0.068 0.000 2.017 259 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 259 L C 2.084 178.896 176.870 -0.096 0.000 1.073 259 L CA 1.433 56.244 54.840 -0.049 0.000 0.745 259 L CB -0.428 41.596 42.059 -0.059 0.000 0.894 259 L HN -0.165 nan 8.230 nan 0.000 0.432 260 V N -0.533 119.344 119.914 -0.061 0.000 2.515 260 V HA -0.245 3.874 4.120 -0.000 0.000 0.250 260 V C 2.446 178.508 176.094 -0.053 0.000 1.058 260 V CA 1.593 63.868 62.300 -0.041 0.000 1.064 260 V CB -0.523 31.372 31.823 0.119 0.000 0.675 260 V HN 0.409 nan 8.190 nan 0.000 0.461 261 L N -0.156 121.004 121.223 -0.105 0.000 2.376 261 L HA 0.003 4.343 4.340 -0.000 0.000 0.219 261 L C 1.223 178.023 176.870 -0.115 0.000 1.133 261 L CA 0.096 54.853 54.840 -0.139 0.000 0.816 261 L CB -0.455 41.450 42.059 -0.256 0.000 0.933 261 L HN 0.222 nan 8.230 nan 0.000 0.449 262 S N 1.236 116.870 115.700 -0.109 0.000 4.004 262 S HA -0.059 4.411 4.470 -0.000 0.000 0.480 262 S C -2.110 172.446 174.600 -0.074 0.000 1.098 262 S CA -0.704 57.437 58.200 -0.100 0.000 1.033 262 S CB -0.497 62.634 63.200 -0.115 0.000 0.714 262 S HN 0.054 nan 8.310 nan 0.000 0.501 263 P HA 0.066 nan 4.420 nan 0.000 0.265 263 P C -0.077 177.202 177.300 -0.034 0.000 1.193 263 P CA -0.067 63.006 63.100 -0.045 0.000 0.765 263 P CB 0.225 31.898 31.700 -0.045 0.000 0.823 264 T N 4.133 118.687 114.554 0.000 0.000 2.822 264 T HA -0.058 4.292 4.350 -0.000 0.000 0.288 264 T C 0.679 175.364 174.700 -0.026 0.000 0.991 264 T CA 0.185 62.299 62.100 0.024 0.000 1.176 264 T CB -0.214 68.699 68.868 0.075 0.000 0.951 264 T HN 0.338 nan 8.240 nan 0.000 0.526 265 R N 2.804 123.260 120.500 -0.075 0.000 2.522 265 R HA 0.117 4.457 4.340 -0.000 0.000 0.284 265 R C 0.377 176.524 176.300 -0.255 0.000 1.032 265 R CA -0.002 55.979 56.100 -0.199 0.000 1.049 265 R CB 0.359 30.451 30.300 -0.347 0.000 0.956 265 R HN 0.575 nan 8.270 nan 0.000 0.422 266 T N 3.418 117.857 114.554 -0.191 0.000 2.882 266 T HA 0.223 4.573 4.350 -0.000 0.000 0.287 266 T C 0.017 174.507 174.700 -0.350 0.000 0.992 266 T CA -0.389 61.582 62.100 -0.216 0.000 1.076 266 T CB 0.476 69.245 68.868 -0.165 0.000 0.961 266 T HN 0.612 nan 8.240 nan 0.000 0.490 267 Y N 2.837 123.044 120.300 -0.154 0.000 2.485 267 Y HA 0.377 4.927 4.550 -0.000 0.000 0.260 267 Y C 2.137 177.837 175.900 -0.334 0.000 1.173 267 Y CA -0.076 57.889 58.100 -0.225 0.000 1.252 267 Y CB -0.325 37.986 38.460 -0.248 0.000 1.123 267 Y HN 0.805 nan 8.280 nan 0.000 0.524 268 A N 1.154 123.836 122.820 -0.230 0.000 1.908 268 A HA -0.147 4.172 4.320 -0.000 0.000 0.218 268 A C -0.240 177.132 177.584 -0.353 0.000 1.181 268 A CA 1.624 53.501 52.037 -0.266 0.000 0.627 268 A CB -1.510 17.344 19.000 -0.244 0.000 0.818 268 A HN 0.253 nan 8.150 nan 0.000 0.445 269 P HA -0.019 nan 4.420 nan 0.000 0.217 269 P C 0.876 177.782 177.300 -0.656 0.000 1.150 269 P CA 0.415 63.147 63.100 -0.613 0.000 0.832 269 P CB -0.076 31.029 31.700 -0.993 0.000 0.787 273 E N 1.204 121.451 120.200 0.079 0.000 2.107 273 E HA 0.126 4.476 4.350 -0.000 0.000 0.191 273 E C 1.664 178.378 176.600 0.189 0.000 0.982 273 E CA 1.814 58.322 56.400 0.181 0.000 0.809 273 E CB -0.054 29.821 29.700 0.293 0.000 0.756 273 E HN 0.483 nan 8.360 nan 0.000 0.459 274 I N 0.213 120.865 120.570 0.136 0.000 2.226 274 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 274 I C 2.190 178.410 176.117 0.172 0.000 1.100 274 I CA 1.032 62.441 61.300 0.181 0.000 1.374 274 I CB -0.270 37.760 38.000 0.050 0.000 1.057 274 I HN 0.159 nan 8.210 nan 0.000 0.413 275 I N -0.107 120.513 120.570 0.083 0.000 2.286 275 I HA -0.356 3.814 4.170 -0.000 0.000 0.248 275 I C 2.675 178.840 176.117 0.080 0.000 1.115 275 I CA 1.398 62.734 61.300 0.060 0.000 1.392 275 I CB -0.647 37.364 38.000 0.018 0.000 1.065 275 I HN 0.356 nan 8.210 nan 0.000 0.418 276 H N 0.835 119.905 119.070 -0.000 0.000 2.353 276 H HA -0.154 4.401 4.556 -0.000 0.000 0.300 276 H C 1.807 177.095 175.328 -0.067 0.000 1.090 276 H CA 1.268 57.301 56.048 -0.024 0.000 1.327 276 H CB 0.391 30.146 29.762 -0.012 0.000 1.383 276 H HN 0.338 nan 8.280 nan 0.000 0.508 277 Q N -0.333 119.361 119.800 -0.177 0.000 2.398 277 Q HA -0.039 4.301 4.340 -0.000 0.000 0.204 277 Q C 0.069 175.658 176.000 -0.684 0.000 0.932 277 Q CA 0.592 56.120 55.803 -0.458 0.000 0.916 277 Q CB 0.408 28.918 28.738 -0.381 0.000 1.024 277 Q HN 0.597 nan 8.270 nan 0.000 0.504 278 Y N 0.263 120.487 120.300 -0.128 0.000 2.629 278 Y HA 0.253 4.803 4.550 -0.000 0.000 0.282 278 Y C 0.031 175.847 175.900 -0.140 0.000 0.994 278 Y CA -0.796 57.204 58.100 -0.166 0.000 1.126 278 Y CB 0.520 38.881 38.460 -0.164 0.000 1.187 278 Y HN -0.198 nan 8.280 nan 0.000 0.600 279 K N 0.767 121.131 120.400 -0.059 0.000 2.472 279 K HA 0.220 4.540 4.320 -0.000 0.000 0.280 279 K C 1.267 177.847 176.600 -0.033 0.000 1.028 279 K CA 1.501 57.764 56.287 -0.040 0.000 1.045 279 K CB -0.002 32.462 32.500 -0.060 0.000 0.902 279 K HN 0.726 nan 8.250 nan 0.000 0.478 280 G N 3.778 112.570 108.800 -0.015 0.000 2.179 280 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 280 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 280 G C 0.505 175.408 174.900 0.006 0.000 0.977 280 G CA 0.663 45.760 45.100 -0.005 0.000 0.641 280 G HN 0.722 nan 8.290 nan 0.000 0.533 281 K N -0.420 119.978 120.400 -0.003 0.000 2.374 281 K HA 0.400 4.720 4.320 -0.000 0.000 0.202 281 K C 0.607 177.223 176.600 0.028 0.000 1.040 281 K CA -0.227 56.057 56.287 -0.006 0.000 1.085 281 K CB 0.501 32.891 32.500 -0.184 0.000 0.873 281 K HN 0.347 nan 8.250 nan 0.000 0.539 282 L N 1.999 123.236 121.223 0.023 0.000 2.268 282 L HA 0.166 4.506 4.340 -0.000 0.000 0.289 282 L C 0.214 177.112 176.870 0.046 0.000 1.064 282 L CA -0.416 54.442 54.840 0.030 0.000 0.824 282 L CB 0.812 42.874 42.059 0.005 0.000 1.202 282 L HN 0.011 nan 8.230 nan 0.000 0.433 283 D N 2.439 122.887 120.400 0.081 0.000 2.234 283 D HA 0.077 4.717 4.640 -0.000 0.000 0.205 283 D C 0.936 177.276 176.300 0.065 0.000 0.962 283 D CA 0.688 54.735 54.000 0.079 0.000 0.855 283 D CB 0.686 41.548 40.800 0.103 0.000 0.951 283 D HN 0.679 nan 8.370 nan 0.000 0.500 284 G N -0.997 107.867 108.800 0.106 0.000 2.698 284 G HA2 0.512 4.472 3.960 -0.000 0.000 0.293 284 G HA3 0.512 4.472 3.960 -0.000 0.000 0.293 284 G C -1.718 173.252 174.900 0.118 0.000 1.437 284 G CA -0.459 44.676 45.100 0.057 0.000 0.852 284 G HN -0.082 nan 8.290 nan 0.000 0.499 285 V N 0.217 120.123 119.914 -0.012 0.000 2.668 285 V HA 0.658 4.777 4.120 -0.000 0.000 0.304 285 V C -0.659 175.284 176.094 -0.252 0.000 1.071 285 V CA -0.732 61.520 62.300 -0.081 0.000 0.894 285 V CB 1.735 33.456 31.823 -0.169 0.000 1.008 285 V HN 0.713 nan 8.190 nan 0.000 0.425 286 V N 3.453 123.259 119.914 -0.180 0.000 2.525 286 V HA 0.385 4.505 4.120 -0.000 0.000 0.299 286 V C -0.291 175.670 176.094 -0.220 0.000 1.034 286 V CA -0.592 61.556 62.300 -0.253 0.000 0.863 286 V CB 1.725 33.613 31.823 0.107 0.000 0.999 286 V HN 0.977 nan 8.190 nan 0.000 0.423 287 H N 4.343 123.049 119.070 -0.607 0.000 2.782 287 H HA 0.167 4.723 4.556 -0.000 0.000 0.285 287 H C -0.331 175.049 175.328 0.088 0.000 1.093 287 H CA -0.677 55.231 56.048 -0.234 0.000 1.410 287 H CB 0.826 30.426 29.762 -0.270 0.000 1.439 287 H HN 0.769 nan 8.280 nan 0.000 0.469 288 C N 6.097 125.423 119.300 0.043 0.000 3.057 288 C HA 0.066 4.526 4.460 -0.000 0.000 0.563 288 C C 1.677 176.614 174.990 -0.089 0.000 1.129 288 C CA -0.145 58.871 59.018 -0.005 0.000 1.284 288 C CB -2.366 25.349 27.740 -0.042 0.000 1.532 288 C HN 0.779 nan 8.230 nan 0.000 0.631 289 S N 1.410 116.986 115.700 -0.207 0.000 2.720 289 S HA 0.360 4.830 4.470 -0.000 0.000 0.161 289 S C 1.063 175.631 174.600 -0.054 0.000 0.936 289 S CA 0.391 58.468 58.200 -0.204 0.000 1.419 289 S CB -0.811 62.146 63.200 -0.406 0.000 0.608 289 S HN 0.603 nan 8.310 nan 0.000 0.465 290 G N 0.028 108.823 108.800 -0.008 0.000 2.254 290 G HA2 0.422 4.382 3.960 -0.000 0.000 0.253 290 G HA3 0.422 4.382 3.960 -0.000 0.000 0.253 290 G C 0.998 175.927 174.900 0.048 0.000 1.246 290 G CA -0.002 45.108 45.100 0.017 0.000 0.946 290 G HN 1.850 nan 8.290 nan 0.000 0.474 291 G N 1.273 110.072 108.800 -0.002 0.000 2.194 291 G HA2 0.133 4.093 3.960 -0.000 0.000 0.236 291 G HA3 0.133 4.093 3.960 -0.000 0.000 0.236 291 G C 1.532 176.389 174.900 -0.073 0.000 0.987 291 G CA 0.704 45.792 45.100 -0.019 0.000 0.635 291 G HN 2.581 nan 8.290 nan 0.000 0.520 292 G N 0.041 108.804 108.800 -0.061 0.000 2.634 292 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.309 292 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.309 292 G C 0.900 175.764 174.900 -0.061 0.000 1.265 292 G CA 1.184 46.248 45.100 -0.059 0.000 0.998 292 G HN 1.088 nan 8.290 nan 0.000 0.551 293 Q N 1.109 120.880 119.800 -0.049 0.000 2.515 293 Q HA 0.030 4.370 4.340 -0.000 0.000 0.212 293 Q C 2.589 178.514 176.000 -0.125 0.000 0.970 293 Q CA 1.868 57.634 55.803 -0.063 0.000 0.941 293 Q CB -0.292 28.439 28.738 -0.011 0.000 0.998 293 Q HN 0.938 nan 8.270 nan 0.000 0.518 294 T N -4.395 110.042 114.554 -0.195 0.000 3.040 294 T HA 0.141 4.491 4.350 -0.000 0.000 0.250 294 T C 1.582 176.122 174.700 -0.266 0.000 1.058 294 T CA -0.133 61.798 62.100 -0.282 0.000 0.988 294 T CB 0.288 68.904 68.868 -0.421 0.000 0.993 294 T HN 0.068 nan 8.240 nan 0.000 0.519 295 K N 0.941 121.221 120.400 -0.199 0.000 2.113 295 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 295 K C 2.113 178.648 176.600 -0.109 0.000 1.047 295 K CA 1.350 57.489 56.287 -0.247 0.000 0.928 295 K CB -0.582 31.956 32.500 0.064 0.000 0.716 295 K HN 0.264 nan 8.250 nan 0.000 0.446 296 V N 1.485 121.437 119.914 0.064 0.000 2.453 296 V HA -0.230 3.890 4.120 -0.000 0.000 0.252 296 V C 1.824 177.977 176.094 0.098 0.000 1.068 296 V CA 1.622 64.031 62.300 0.182 0.000 1.070 296 V CB -0.245 31.652 31.823 0.123 0.000 0.664 296 V HN 0.354 nan 8.190 nan 0.000 0.461 297 L N -0.449 120.723 121.223 -0.084 0.000 2.265 297 L HA -0.178 4.161 4.340 -0.000 0.000 0.215 297 L C 2.293 179.117 176.870 -0.076 0.000 1.117 297 L CA 1.809 56.609 54.840 -0.067 0.000 0.782 297 L CB -0.845 41.178 42.059 -0.061 0.000 0.914 297 L HN 0.522 nan 8.230 nan 0.000 0.441 298 H N -1.494 117.450 119.070 -0.210 0.000 2.521 298 H HA -0.091 4.465 4.556 -0.000 0.000 0.286 298 H C 1.149 175.981 175.328 -0.828 0.000 1.034 298 H CA 0.733 56.434 56.048 -0.577 0.000 1.278 298 H CB 0.124 29.386 29.762 -0.832 0.000 1.386 298 H HN 0.301 nan 8.280 nan 0.000 0.567 299 F N -0.126 119.865 119.950 0.069 0.000 2.706 299 F HA 0.135 4.662 4.527 -0.000 0.000 0.313 299 F C 1.146 176.943 175.800 -0.005 0.000 1.096 299 F CA -0.208 57.812 58.000 0.032 0.000 1.219 299 F CB 0.598 39.621 39.000 0.039 0.000 1.051 299 F HN -0.003 nan 8.300 nan 0.000 0.568 300 T N -2.515 112.085 114.554 0.077 0.000 2.762 300 T HA 0.747 5.097 4.350 -0.000 0.000 0.272 300 T C -0.908 173.810 174.700 0.030 0.000 0.982 300 T CA -0.448 61.678 62.100 0.044 0.000 1.013 300 T CB 2.570 71.449 68.868 0.018 0.000 1.309 300 T HN 0.028 nan 8.240 nan 0.000 0.572 301 D N -1.655 118.764 120.400 0.032 0.000 2.838 301 D HA 0.529 5.168 4.640 -0.000 0.000 0.334 301 D C 0.947 177.269 176.300 0.037 0.000 1.315 301 D CA -0.319 53.699 54.000 0.030 0.000 0.917 301 D CB 0.465 41.281 40.800 0.026 0.000 1.435 301 D HN 0.710 nan 8.370 nan 0.000 0.517 302 A N -0.761 122.079 122.820 0.032 0.000 2.216 302 A HA 0.045 4.365 4.320 -0.000 0.000 0.214 302 A C 1.710 179.316 177.584 0.038 0.000 1.160 302 A CA 1.936 53.993 52.037 0.034 0.000 0.725 302 A CB -1.276 17.738 19.000 0.024 0.000 0.784 302 A HN 0.691 nan 8.150 nan 0.000 0.472 303 T N -2.509 112.067 114.554 0.038 0.000 3.148 303 T HA 0.153 4.503 4.350 -0.000 0.000 0.253 303 T C 0.692 175.423 174.700 0.052 0.000 1.134 303 T CA 0.965 63.088 62.100 0.039 0.000 1.051 303 T CB -0.739 68.149 68.868 0.034 0.000 0.959 303 T HN 0.589 nan 8.240 nan 0.000 0.525 304 T N -1.314 113.280 114.554 0.066 0.000 2.896 304 T HA 0.432 4.782 4.350 -0.000 0.000 0.297 304 T C -1.404 173.385 174.700 0.148 0.000 1.108 304 T CA -0.981 61.172 62.100 0.088 0.000 1.004 304 T CB 2.004 70.911 68.868 0.065 0.000 1.159 304 T HN 0.390 nan 8.240 nan 0.000 0.499 305 H N 1.425 120.519 119.070 0.040 0.000 2.646 305 H HA 0.539 5.095 4.556 -0.000 0.000 0.328 305 H C -1.085 174.278 175.328 0.058 0.000 0.998 305 H CA -0.974 55.101 56.048 0.045 0.000 1.225 305 H CB 0.873 30.656 29.762 0.035 0.000 1.457 305 H HN 0.552 nan 8.280 nan 0.000 0.505 306 I N 7.037 127.532 120.570 -0.125 0.000 2.331 306 I HA 0.197 4.367 4.170 -0.000 0.000 0.292 306 I C -0.125 175.802 176.117 -0.317 0.000 0.998 306 I CA -0.474 60.749 61.300 -0.128 0.000 1.267 306 I CB 1.337 39.368 38.000 0.051 0.000 1.386 306 I HN 0.458 nan 8.210 nan 0.000 0.476 307 I N 6.940 127.349 120.570 -0.268 0.000 2.389 307 I HA 0.296 4.466 4.170 -0.000 0.000 0.288 307 I C -0.296 175.750 176.117 -0.118 0.000 0.999 307 I CA -0.603 60.559 61.300 -0.230 0.000 1.129 307 I CB 1.235 39.093 38.000 -0.236 0.000 1.288 307 I HN 0.453 nan 8.210 nan 0.000 0.444 308 K N 5.442 125.792 120.400 -0.083 0.000 2.484 308 K HA 0.207 4.527 4.320 -0.000 0.000 0.226 308 K C -0.548 176.000 176.600 -0.086 0.000 1.031 308 K CA -0.364 55.877 56.287 -0.077 0.000 1.026 308 K CB 0.737 33.209 32.500 -0.048 0.000 1.412 308 K HN 0.556 nan 8.250 nan 0.000 0.492 309 D N 0.211 120.554 120.400 -0.096 0.000 2.479 309 D HA -0.006 4.634 4.640 -0.000 0.000 0.218 309 D C -0.020 176.220 176.300 -0.100 0.000 1.177 309 D CA -0.196 53.751 54.000 -0.089 0.000 0.830 309 D CB 0.184 40.937 40.800 -0.078 0.000 1.014 309 D HN 0.190 nan 8.370 nan 0.000 0.503 310 N N 0.566 119.192 118.700 -0.125 0.000 2.646 310 N HA 0.187 4.927 4.740 -0.000 0.000 0.296 310 N C -0.839 174.550 175.510 -0.201 0.000 1.886 310 N CA -0.299 52.656 53.050 -0.159 0.000 0.855 310 N CB 0.148 38.523 38.487 -0.186 0.000 1.336 310 N HN 0.018 nan 8.380 nan 0.000 0.496 311 L N 0.509 121.670 121.223 -0.103 0.000 2.479 311 L HA 0.281 4.621 4.340 -0.000 0.000 0.270 311 L C 0.550 177.383 176.870 -0.061 0.000 1.236 311 L CA -0.282 54.548 54.840 -0.017 0.000 0.823 311 L CB 0.184 42.323 42.059 0.133 0.000 1.098 311 L HN 0.128 nan 8.230 nan 0.000 0.500 312 F N 0.107 120.138 119.950 0.135 0.000 2.553 312 F HA -0.038 4.489 4.527 -0.000 0.000 0.356 312 F C 0.949 176.833 175.800 0.140 0.000 1.142 312 F CA -0.053 58.050 58.000 0.172 0.000 1.322 312 F CB -0.043 39.153 39.000 0.327 0.000 1.126 312 F HN 0.413 nan 8.300 nan 0.000 0.599 313 D N 1.286 121.862 120.400 0.294 0.000 2.472 313 D HA 0.032 4.672 4.640 -0.000 0.000 0.237 313 D C -0.254 176.137 176.300 0.152 0.000 1.141 313 D CA 0.053 54.151 54.000 0.164 0.000 0.875 313 D CB 0.642 41.523 40.800 0.135 0.000 1.192 313 D HN 0.066 nan 8.370 nan 0.000 0.450 314 V N 4.936 124.897 119.914 0.080 0.000 2.475 314 V HA 0.019 4.139 4.120 -0.000 0.000 0.292 314 V C -1.767 174.361 176.094 0.056 0.000 1.003 314 V CA -0.886 61.471 62.300 0.095 0.000 1.120 314 V CB -0.071 31.785 31.823 0.054 0.000 0.937 314 V HN 0.453 nan 8.190 nan 0.000 0.476 315 P HA 0.164 nan 4.420 nan 0.000 0.269 315 P C -1.961 175.315 177.300 -0.040 0.000 1.215 315 P CA -1.366 61.608 63.100 -0.210 0.000 0.780 315 P CB 0.098 31.573 31.700 -0.375 0.000 0.898 316 P HA -0.212 nan 4.420 nan 0.000 0.216 316 P C 1.498 178.792 177.300 -0.009 0.000 1.154 316 P CA 1.047 64.225 63.100 0.130 0.000 0.865 316 P CB -0.238 31.587 31.700 0.208 0.000 0.789 317 L N -1.585 119.513 121.223 -0.208 0.000 2.013 317 L HA -0.169 4.170 4.340 -0.000 0.000 0.212 317 L C 2.023 178.581 176.870 -0.520 0.000 1.073 317 L CA 2.047 56.605 54.840 -0.470 0.000 0.753 317 L CB -1.397 40.275 42.059 -0.644 0.000 0.890 317 L HN -0.138 nan 8.230 nan 0.000 0.432 318 F N -0.586 119.285 119.950 -0.132 0.000 2.456 318 F HA -0.013 4.514 4.527 -0.000 0.000 0.298 318 F C 2.493 178.273 175.800 -0.033 0.000 1.104 318 F CA 0.743 58.654 58.000 -0.148 0.000 1.435 318 F CB -0.725 38.227 39.000 -0.079 0.000 1.078 318 F HN 0.198 nan 8.300 nan 0.000 0.546 319 Q N -0.147 119.753 119.800 0.168 0.000 2.084 319 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 319 Q C 2.243 178.284 176.000 0.069 0.000 0.978 319 Q CA 1.543 57.468 55.803 0.202 0.000 0.844 319 Q CB -0.507 28.364 28.738 0.222 0.000 0.898 319 Q HN 0.382 nan 8.270 nan 0.000 0.426 320 L N 0.726 121.913 121.223 -0.060 0.000 2.017 320 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 320 L C 1.984 178.720 176.870 -0.223 0.000 1.073 320 L CA 1.641 56.352 54.840 -0.216 0.000 0.745 320 L CB -0.357 41.338 42.059 -0.606 0.000 0.894 320 L HN 0.188 nan 8.230 nan 0.000 0.432 321 I N -0.766 119.650 120.570 -0.258 0.000 2.179 321 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 321 I C 2.607 178.593 176.117 -0.217 0.000 1.088 321 I CA 1.386 62.527 61.300 -0.266 0.000 1.357 321 I CB -0.537 37.229 38.000 -0.390 0.000 1.051 321 I HN 0.453 nan 8.210 nan 0.000 0.409 322 Q N 1.207 120.874 119.800 -0.222 0.000 2.084 322 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 322 Q C 2.175 178.018 176.000 -0.262 0.000 0.978 322 Q CA 2.147 57.745 55.803 -0.342 0.000 0.844 322 Q CB -0.439 27.905 28.738 -0.657 0.000 0.898 322 Q HN 0.554 nan 8.270 nan 0.000 0.426 323 G N 0.463 109.170 108.800 -0.154 0.000 2.408 323 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 323 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 323 G C 1.408 176.252 174.900 -0.094 0.000 1.150 323 G CA 0.408 45.452 45.100 -0.093 0.000 0.776 323 G HN 0.295 nan 8.290 nan 0.000 0.542 324 Q N 0.819 120.551 119.800 -0.113 0.000 2.137 324 Q HA -0.046 4.293 4.340 -0.000 0.000 0.198 324 Q C 2.983 178.930 176.000 -0.089 0.000 0.960 324 Q CA 1.525 57.266 55.803 -0.103 0.000 0.847 324 Q CB -0.265 28.386 28.738 -0.145 0.000 0.915 324 Q HN 0.637 nan 8.270 nan 0.000 0.448 325 S N -0.088 115.550 115.700 -0.103 0.000 2.470 325 S HA -0.072 4.397 4.470 -0.000 0.000 0.225 325 S C 0.537 175.082 174.600 -0.092 0.000 1.006 325 S CA 0.578 58.731 58.200 -0.078 0.000 0.934 325 S CB -0.225 62.939 63.200 -0.060 0.000 0.778 325 S HN 0.444 nan 8.310 nan 0.000 0.517 326 N N 1.017 119.638 118.700 -0.131 0.000 2.708 326 N HA -0.130 4.610 4.740 -0.000 0.000 0.249 326 N C -0.950 174.456 175.510 -0.173 0.000 1.097 326 N CA 1.010 53.970 53.050 -0.150 0.000 0.710 326 N CB -2.012 36.419 38.487 -0.093 0.000 1.032 326 N HN 0.424 nan 8.380 nan 0.000 0.551 327 T N 1.339 115.772 114.554 -0.201 0.000 2.870 327 T HA 0.252 4.602 4.350 -0.000 0.000 0.300 327 T C -2.023 172.494 174.700 -0.305 0.000 0.989 327 T CA -0.698 61.293 62.100 -0.182 0.000 1.139 327 T CB 0.875 69.676 68.868 -0.112 0.000 0.920 327 T HN -0.052 nan 8.240 nan 0.000 0.537 328 P HA 0.076 nan 4.420 nan 0.000 0.269 328 P C 0.057 177.181 177.300 -0.294 0.000 1.209 328 P CA -0.302 62.653 63.100 -0.242 0.000 0.776 328 P CB 0.496 32.133 31.700 -0.104 0.000 0.876 329 W N 1.052 122.251 121.300 -0.169 0.000 2.342 329 W HA -0.163 4.497 4.660 -0.000 0.000 0.297 329 W C 2.287 178.513 176.519 -0.489 0.000 1.213 329 W CA 1.102 58.258 57.345 -0.315 0.000 1.251 329 W CB -0.604 28.791 29.460 -0.108 0.000 1.136 329 W HN 0.509 nan 8.180 nan 0.000 0.526 330 E N 0.552 120.466 120.200 -0.477 0.000 2.097 330 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 330 E C 1.021 177.653 176.600 0.053 0.000 1.000 330 E CA 1.058 57.233 56.400 -0.376 0.000 0.804 330 E CB 0.010 29.509 29.700 -0.336 0.000 0.740 330 E HN 0.115 nan 8.360 nan 0.000 0.454 334 K N 0.196 120.611 120.400 0.024 0.000 2.305 334 K HA 0.141 4.461 4.320 -0.000 0.000 0.199 334 K C 1.286 177.812 176.600 -0.123 0.000 1.047 334 K CA 1.388 57.639 56.287 -0.060 0.000 0.976 334 K CB 0.496 32.992 32.500 -0.007 0.000 0.765 334 K HN 0.118 nan 8.250 nan 0.000 0.474 335 V N 0.098 119.883 119.914 -0.215 0.000 2.806 335 V HA 0.111 4.231 4.120 -0.000 0.000 0.239 335 V C 0.346 176.118 176.094 -0.536 0.000 1.113 335 V CA 0.649 62.661 62.300 -0.481 0.000 1.137 335 V CB 0.054 31.386 31.823 -0.818 0.000 0.865 335 V HN -0.016 nan 8.190 nan 0.000 0.482 336 F N 1.095 120.982 119.950 -0.104 0.000 2.523 336 F HA 0.490 5.017 4.527 -0.000 0.000 0.329 336 F C 0.595 176.233 175.800 -0.270 0.000 1.061 336 F CA -1.556 56.333 58.000 -0.185 0.000 0.967 336 F CB 0.603 39.394 39.000 -0.348 0.000 1.218 336 F HN 0.156 nan 8.300 nan 0.000 0.480 340 H N -0.983 118.240 119.070 0.255 0.000 2.856 340 H HA 0.579 5.135 4.556 -0.000 0.000 0.355 340 H C -0.486 174.963 175.328 0.202 0.000 1.079 340 H CA -0.834 55.332 56.048 0.196 0.000 1.240 340 H CB 1.655 31.575 29.762 0.263 0.000 1.701 340 H HN 0.003 nan 8.280 nan 0.000 0.527 341 R N 1.703 122.370 120.500 0.277 0.000 2.437 341 R HA 0.220 4.560 4.340 -0.000 0.000 0.257 341 R C -0.657 175.698 176.300 0.092 0.000 0.927 341 R CA -0.211 56.027 56.100 0.231 0.000 1.078 341 R CB 0.622 31.185 30.300 0.438 0.000 1.161 341 R HN 0.481 nan 8.270 nan 0.000 0.529 342 L N 1.358 122.491 121.223 -0.151 0.000 2.408 342 L HA 0.364 4.704 4.340 -0.000 0.000 0.268 342 L C -1.377 175.575 176.870 0.138 0.000 0.986 342 L CA -0.403 54.287 54.840 -0.250 0.000 0.820 342 L CB 1.809 43.304 42.059 -0.939 0.000 1.303 342 L HN 0.093 nan 8.230 nan 0.000 0.411 343 E N 4.751 125.030 120.200 0.133 0.000 2.314 343 E HA 0.612 4.962 4.350 -0.000 0.000 0.272 343 E C -1.461 175.176 176.600 0.060 0.000 0.884 343 E CA -0.834 55.631 56.400 0.108 0.000 0.753 343 E CB 2.519 32.268 29.700 0.082 0.000 1.213 343 E HN 0.520 nan 8.360 nan 0.000 0.432 344 I N 2.405 122.973 120.570 -0.003 0.000 2.465 344 I HA 0.278 4.448 4.170 -0.000 0.000 0.291 344 I C -1.231 174.783 176.117 -0.171 0.000 1.014 344 I CA -1.104 60.209 61.300 0.022 0.000 1.093 344 I CB 1.254 39.319 38.000 0.108 0.000 1.267 344 I HN 0.536 nan 8.210 nan 0.000 0.431 345 Y N 4.372 124.666 120.300 -0.010 0.000 2.367 345 Y HA 0.542 5.092 4.550 0.000 0.000 0.342 345 Y C 0.541 176.441 175.900 0.001 0.000 0.979 345 Y CA -0.176 57.918 58.100 -0.010 0.000 1.161 345 Y CB 1.583 40.043 38.460 -0.000 0.000 1.155 345 Y HN 0.459 nan 8.280 nan 0.000 0.503 346 T N 1.491 116.085 114.554 0.067 0.000 2.739 346 T HA 0.248 4.598 4.350 -0.000 0.000 0.303 346 T C -1.477 173.252 174.700 0.048 0.000 1.389 346 T CA -0.923 61.228 62.100 0.086 0.000 1.001 346 T CB 0.954 69.863 68.868 0.069 0.000 1.436 346 T HN 0.379 nan 8.240 nan 0.000 0.500 347 D N 1.401 121.847 120.400 0.076 0.000 2.414 347 D HA 0.397 5.037 4.640 -0.000 0.000 0.242 347 D C 1.333 177.517 176.300 -0.193 0.000 1.129 347 D CA 0.481 54.427 54.000 -0.089 0.000 0.885 347 D CB 1.212 41.903 40.800 -0.182 0.000 1.198 347 D HN 0.671 nan 8.370 nan 0.000 0.437 348 A N 2.567 125.290 122.820 -0.161 0.000 1.958 348 A HA -0.242 4.078 4.320 -0.000 0.000 0.221 348 A C 2.043 179.510 177.584 -0.196 0.000 1.178 348 A CA 2.358 54.303 52.037 -0.154 0.000 0.642 348 A CB -0.691 18.242 19.000 -0.112 0.000 0.816 348 A HN 0.636 nan 8.150 nan 0.000 0.453 349 A N -1.451 121.184 122.820 -0.308 0.000 2.076 349 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 349 A C 1.777 179.228 177.584 -0.222 0.000 1.160 349 A CA 1.657 53.514 52.037 -0.299 0.000 0.653 349 A CB -0.710 18.080 19.000 -0.351 0.000 0.801 349 A HN 0.707 nan 8.150 nan 0.000 0.455 350 H N -1.503 117.555 119.070 -0.019 0.000 2.622 350 H HA 0.394 4.950 4.556 -0.000 0.000 0.269 350 H C 2.243 177.462 175.328 -0.180 0.000 0.977 350 H CA 0.493 56.495 56.048 -0.076 0.000 1.179 350 H CB -0.424 29.215 29.762 -0.207 0.000 1.458 350 H HN 0.507 nan 8.280 nan 0.000 0.531 351 A N 1.553 124.337 122.820 -0.060 0.000 1.877 351 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 351 A C 2.204 179.755 177.584 -0.054 0.000 1.186 351 A CA 1.333 53.314 52.037 -0.093 0.000 0.620 351 A CB -0.037 18.891 19.000 -0.121 0.000 0.822 351 A HN 0.165 nan 8.150 nan 0.000 0.443 352 E N 0.304 120.493 120.200 -0.019 0.000 2.110 352 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 352 E C 1.486 178.122 176.600 0.062 0.000 0.988 352 E CA 0.722 57.127 56.400 0.009 0.000 0.804 352 E CB -0.943 28.763 29.700 0.011 0.000 0.745 352 E HN 0.528 nan 8.360 nan 0.000 0.458 356 A N 1.386 124.281 122.820 0.126 0.000 1.930 356 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 356 A C 2.081 179.750 177.584 0.142 0.000 1.175 356 A CA 1.591 53.697 52.037 0.115 0.000 0.627 356 A CB -0.570 18.488 19.000 0.096 0.000 0.815 356 A HN 0.405 nan 8.150 nan 0.000 0.443 357 I N -0.283 120.404 120.570 0.195 0.000 2.226 357 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 357 I C 2.982 179.292 176.117 0.321 0.000 1.100 357 I CA 1.009 62.448 61.300 0.231 0.000 1.374 357 I CB -0.336 37.833 38.000 0.281 0.000 1.057 357 I HN 0.357 nan 8.210 nan 0.000 0.413 358 A N 0.666 123.695 122.820 0.349 0.000 1.908 358 A HA -0.284 4.035 4.320 -0.000 0.000 0.218 358 A C 2.377 180.143 177.584 0.302 0.000 1.181 358 A CA 1.989 54.264 52.037 0.397 0.000 0.627 358 A CB -0.582 18.704 19.000 0.477 0.000 0.818 358 A HN 0.356 nan 8.150 nan 0.000 0.445 359 K N -0.197 120.322 120.400 0.198 0.000 2.152 359 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 359 K C 2.123 178.769 176.600 0.075 0.000 1.048 359 K CA 1.584 57.943 56.287 0.120 0.000 0.933 359 K CB -0.086 32.465 32.500 0.083 0.000 0.721 359 K HN 0.306 nan 8.250 nan 0.000 0.447 360 K N -0.306 120.117 120.400 0.039 0.000 2.147 360 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 360 K C 1.547 178.039 176.600 -0.180 0.000 1.049 360 K CA 1.296 57.519 56.287 -0.108 0.000 0.936 360 K CB -0.395 31.976 32.500 -0.215 0.000 0.722 360 K HN 0.290 nan 8.250 nan 0.000 0.446 361 F N 1.092 121.080 119.950 0.064 0.000 2.732 361 F HA 0.275 4.802 4.527 -0.000 0.000 0.303 361 F C 0.617 176.396 175.800 -0.035 0.000 1.110 361 F CA -0.505 57.528 58.000 0.055 0.000 1.355 361 F CB -0.475 38.610 39.000 0.141 0.000 1.081 361 F HN 0.072 nan 8.300 nan 0.000 0.565 362 N N 1.061 119.828 118.700 0.112 0.000 2.735 362 N HA -0.224 4.516 4.740 -0.000 0.000 0.248 362 N C -0.588 174.933 175.510 0.019 0.000 1.083 362 N CA 0.667 53.741 53.050 0.040 0.000 0.703 362 N CB -1.617 36.864 38.487 -0.010 0.000 1.005 362 N HN 0.297 nan 8.380 nan 0.000 0.550 363 I N 0.636 121.262 120.570 0.093 0.000 2.339 363 I HA 0.131 4.301 4.170 -0.000 0.000 0.290 363 I C 0.961 177.143 176.117 0.109 0.000 0.994 363 I CA -0.545 60.803 61.300 0.080 0.000 1.191 363 I CB 1.464 39.576 38.000 0.187 0.000 1.343 363 I HN 0.007 nan 8.210 nan 0.000 0.458 364 E N 5.389 125.600 120.200 0.018 0.000 2.376 364 E HA 0.492 4.842 4.350 -0.000 0.000 0.266 364 E C -0.809 175.899 176.600 0.179 0.000 1.009 364 E CA -0.234 56.210 56.400 0.074 0.000 0.902 364 E CB 0.861 30.561 29.700 -0.001 0.000 0.972 364 E HN 0.726 nan 8.360 nan 0.000 0.439 365 A N 4.492 127.431 122.820 0.198 0.000 2.549 365 A HA 0.654 4.974 4.320 -0.000 0.000 0.297 365 A C -1.329 176.215 177.584 -0.067 0.000 1.061 365 A CA -0.813 51.259 52.037 0.060 0.000 0.690 365 A CB 1.551 20.473 19.000 -0.131 0.000 1.287 365 A HN 0.668 nan 8.150 nan 0.000 0.402 366 K N 0.470 120.705 120.400 -0.275 0.000 2.615 366 K HA 0.633 4.953 4.320 -0.000 0.000 0.291 366 K C -1.645 174.701 176.600 -0.424 0.000 1.017 366 K CA -0.890 55.187 56.287 -0.350 0.000 0.882 366 K CB 1.043 33.294 32.500 -0.415 0.000 1.522 366 K HN 0.416 nan 8.250 nan 0.000 0.412 367 I N 2.874 123.241 120.570 -0.338 0.000 2.347 367 I HA 0.083 4.252 4.170 -0.000 0.000 0.294 367 I C 0.973 176.892 176.117 -0.331 0.000 1.090 367 I CA -0.491 60.620 61.300 -0.315 0.000 1.314 367 I CB 0.336 38.199 38.000 -0.228 0.000 1.423 367 I HN 0.614 nan 8.210 nan 0.000 0.503 368 I N 2.697 123.041 120.570 -0.377 0.000 3.603 368 I HA 0.533 4.702 4.170 -0.000 0.000 0.297 368 I C 0.877 176.855 176.117 -0.233 0.000 1.269 368 I CA 0.242 61.337 61.300 -0.342 0.000 1.361 368 I CB -0.285 37.462 38.000 -0.421 0.000 1.063 368 I HN 0.505 nan 8.210 nan 0.000 0.448 369 G N 0.924 109.589 108.800 -0.225 0.000 2.427 369 G HA2 0.655 4.615 3.960 -0.000 0.000 0.306 369 G HA3 0.655 4.615 3.960 -0.000 0.000 0.306 369 G C -1.534 173.269 174.900 -0.162 0.000 1.280 369 G CA -0.611 44.388 45.100 -0.169 0.000 0.837 369 G HN 0.504 nan 8.290 nan 0.000 0.482 370 R N -1.954 118.474 120.500 -0.120 0.000 2.733 370 R HA 0.761 5.101 4.340 -0.000 0.000 0.272 370 R C -1.945 174.328 176.300 -0.044 0.000 1.029 370 R CA -0.864 55.185 56.100 -0.085 0.000 0.888 370 R CB 1.459 31.711 30.300 -0.079 0.000 1.251 370 R HN 0.605 nan 8.270 nan 0.000 0.464 371 V N 0.892 120.808 119.914 0.003 0.000 2.555 371 V HA 0.476 4.596 4.120 -0.000 0.000 0.302 371 V C -0.294 175.810 176.094 0.016 0.000 1.038 371 V CA -0.625 61.693 62.300 0.031 0.000 0.887 371 V CB 1.615 33.502 31.823 0.107 0.000 0.991 371 V HN 0.740 nan 8.190 nan 0.000 0.434 372 E N 1.594 121.807 120.200 0.022 0.000 2.378 372 E HA 0.745 5.095 4.350 -0.000 0.000 0.265 372 E C -0.353 176.298 176.600 0.085 0.000 0.932 372 E CA -1.017 55.414 56.400 0.052 0.000 0.795 372 E CB 2.255 31.996 29.700 0.068 0.000 1.296 372 E HN 0.824 nan 8.360 nan 0.000 0.438 373 A N 2.069 124.933 122.820 0.074 0.000 2.547 373 A HA 0.151 4.471 4.320 -0.000 0.000 0.233 373 A C -2.088 175.553 177.584 0.094 0.000 1.067 373 A CA -0.581 51.498 52.037 0.069 0.000 0.763 373 A CB -0.681 18.347 19.000 0.047 0.000 1.007 373 A HN 0.253 nan 8.150 nan 0.000 0.506 374 P HA 0.273 nan 4.420 nan 0.000 0.272 374 P C -0.618 176.692 177.300 0.016 0.000 1.223 374 P CA -0.020 63.119 63.100 0.065 0.000 0.784 374 P CB 1.012 32.738 31.700 0.043 0.000 0.923 375 V N 1.728 121.616 119.914 -0.044 0.000 2.604 375 V HA 0.616 4.736 4.120 -0.000 0.000 0.305 375 V C -0.268 175.767 176.094 -0.099 0.000 1.043 375 V CA -1.051 61.175 62.300 -0.123 0.000 0.888 375 V CB 1.585 33.219 31.823 -0.316 0.000 0.995 375 V HN 0.781 nan 8.190 nan 0.000 0.429 376 A N 4.474 127.253 122.820 -0.069 0.000 2.477 376 A HA 0.566 4.886 4.320 -0.000 0.000 0.246 376 A C 1.432 178.983 177.584 -0.056 0.000 1.078 376 A CA 0.697 52.706 52.037 -0.046 0.000 0.770 376 A CB -0.096 18.884 19.000 -0.032 0.000 1.011 376 A HN 2.524 nan 8.150 nan 0.000 0.494 377 G N 1.227 110.006 108.800 -0.035 0.000 2.176 377 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.232 377 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.232 377 G C 0.019 174.907 174.900 -0.019 0.000 0.986 377 G CA 0.641 45.726 45.100 -0.026 0.000 0.643 377 G HN 1.682 nan 8.290 nan 0.000 0.522 378 K N -1.893 118.491 120.400 -0.026 0.000 2.597 378 K HA 0.738 5.058 4.320 -0.000 0.000 0.282 378 K C 0.181 176.816 176.600 0.060 0.000 0.975 378 K CA -1.142 55.156 56.287 0.018 0.000 0.867 378 K CB 0.865 33.367 32.500 0.004 0.000 1.465 378 K HN -0.016 nan 8.250 nan 0.000 0.417 379 R N -0.219 120.369 120.500 0.147 0.000 2.373 379 R HA 0.271 4.611 4.340 -0.000 0.000 0.221 379 R C -0.517 175.963 176.300 0.300 0.000 0.893 379 R CA -0.109 56.110 56.100 0.199 0.000 1.049 379 R CB 0.467 30.845 30.300 0.130 0.000 1.119 379 R HN 0.506 nan 8.270 nan 0.000 0.535 380 L N 0.051 121.468 121.223 0.324 0.000 2.493 380 L HA 0.413 4.753 4.340 -0.000 0.000 0.265 380 L C -1.642 175.436 176.870 0.346 0.000 0.954 380 L CA -0.067 54.943 54.840 0.283 0.000 0.844 380 L CB 2.620 44.807 42.059 0.214 0.000 1.302 380 L HN -0.172 nan 8.230 nan 0.000 0.405 381 T N 6.211 120.915 114.554 0.251 0.000 2.847 381 T HA 0.631 4.981 4.350 -0.000 0.000 0.291 381 T C -0.408 174.357 174.700 0.109 0.000 0.998 381 T CA -0.119 62.113 62.100 0.221 0.000 0.967 381 T CB 0.773 69.796 68.868 0.258 0.000 0.954 381 T HN 0.437 nan 8.240 nan 0.000 0.441 382 I N 2.753 123.408 120.570 0.141 0.000 2.377 382 I HA 0.320 4.490 4.170 -0.000 0.000 0.293 382 I C 0.331 176.430 176.117 -0.030 0.000 0.987 382 I CA -0.732 60.564 61.300 -0.006 0.000 1.185 382 I CB 1.785 39.700 38.000 -0.141 0.000 1.341 382 I HN 0.470 nan 8.210 nan 0.000 0.455 383 T N 5.081 119.586 114.554 -0.081 0.000 2.743 383 T HA 0.350 4.700 4.350 -0.000 0.000 0.293 383 T C 0.581 175.262 174.700 -0.032 0.000 0.945 383 T CA -0.488 61.562 62.100 -0.083 0.000 1.030 383 T CB 1.207 70.028 68.868 -0.079 0.000 0.912 383 T HN 0.801 nan 8.240 nan 0.000 0.483 384 G N 3.446 112.267 108.800 0.035 0.000 2.588 384 G HA2 0.358 4.318 3.960 -0.000 0.000 0.278 384 G HA3 0.358 4.318 3.960 -0.000 0.000 0.278 384 G C -1.301 173.580 174.900 -0.033 0.000 1.307 384 G CA -1.278 43.939 45.100 0.195 0.000 1.016 384 G HN 0.403 nan 8.290 nan 0.000 0.503 385 P HA -0.045 nan 4.420 nan 0.000 0.229 385 P C 1.005 178.213 177.300 -0.153 0.000 1.160 385 P CA 0.940 63.893 63.100 -0.246 0.000 0.777 385 P CB 0.380 31.769 31.700 -0.517 0.000 0.814 386 Q N -0.845 118.884 119.800 -0.120 0.000 2.219 386 Q HA 0.233 4.573 4.340 -0.000 0.000 0.209 386 Q C 1.062 177.036 176.000 -0.043 0.000 0.854 386 Q CA 0.683 56.458 55.803 -0.048 0.000 0.960 386 Q CB -0.428 28.315 28.738 0.008 0.000 1.116 386 Q HN 0.225 nan 8.270 nan 0.000 0.500 387 G N 0.845 109.606 108.800 -0.065 0.000 2.195 387 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.246 387 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.246 387 G C 0.140 174.969 174.900 -0.118 0.000 0.984 387 G CA 0.275 45.331 45.100 -0.075 0.000 0.633 387 G HN 0.401 nan 8.290 nan 0.000 0.525 388 T N 1.866 116.325 114.554 -0.158 0.000 2.901 388 T HA 0.432 4.782 4.350 -0.000 0.000 0.301 388 T C 0.254 174.634 174.700 -0.534 0.000 1.012 388 T CA 0.209 62.125 62.100 -0.308 0.000 1.135 388 T CB 1.310 69.992 68.868 -0.311 0.000 0.936 388 T HN 0.385 nan 8.240 nan 0.000 0.539 389 E N 1.947 121.889 120.200 -0.431 0.000 2.229 389 E HA 0.255 4.605 4.350 -0.000 0.000 0.283 389 E C -1.034 175.279 176.600 -0.478 0.000 1.030 389 E CA -0.417 55.763 56.400 -0.367 0.000 0.836 389 E CB 0.680 30.289 29.700 -0.152 0.000 1.068 389 E HN 0.525 nan 8.360 nan 0.000 0.401 390 Y N 0.914 121.230 120.300 0.028 0.000 2.352 390 Y HA 0.277 4.827 4.550 -0.000 0.000 0.339 390 Y C 0.613 176.411 175.900 -0.171 0.000 0.992 390 Y CA -0.960 57.105 58.100 -0.057 0.000 1.100 390 Y CB 1.749 40.261 38.460 0.088 0.000 1.192 390 Y HN 0.344 nan 8.280 nan 0.000 0.458 391 T N -0.409 114.002 114.554 -0.237 0.000 2.885 391 T HA 0.772 5.122 4.350 -0.000 0.000 0.285 391 T C -1.394 173.014 174.700 -0.487 0.000 1.019 391 T CA -0.892 61.096 62.100 -0.187 0.000 1.010 391 T CB 1.161 69.999 68.868 -0.051 0.000 1.022 391 T HN 0.395 nan 8.240 nan 0.000 0.466 392 Y N 0.277 120.638 120.300 0.102 0.000 2.457 392 Y HA 0.672 5.222 4.550 -0.000 0.000 0.343 392 Y C 0.556 176.497 175.900 0.068 0.000 0.994 392 Y CA -1.264 56.885 58.100 0.082 0.000 1.031 392 Y CB 1.765 40.273 38.460 0.079 0.000 1.246 392 Y HN 1.115 nan 8.280 nan 0.000 0.449 393 A N 0.000 122.928 122.820 0.180 0.000 2.254 393 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 393 A CA 0.000 52.102 52.037 0.109 0.000 0.836 393 A CB 0.000 19.045 19.000 0.076 0.000 0.831 393 A HN 0.000 nan 8.150 nan 0.000 0.486