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 3hut_1_A DATA FIRST_RESID -1 DATA SEQUENCE LXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XALLLGYELP DATA SEQUENCE LTGANAAYGR VFQEAARLQL DRFNAAGGVG GRPVDILYAD SRDDADQART DATA SEQUENCE IARAFVDDPR VVGVLGDFSS TVSXAAGSIY GKEGXPQLSP TAAHPDYIKI DATA SEQUENCE SPWQFRAITT PAFEGPNNAA WXIGDGFTSV AVIGVTTDWG LSSAQAFRKA DATA SEQUENCE FELRGGAVVV NEEVPPGNRR FDDVIDEIED EAPQAIYLAX AYEDAAPFLR DATA SEQUENCE ALRARGSALP VYGSSALYSP KFIDLGGPAV EGVRLATAFV LGASDPVVVE DATA SEQUENCE FVSAYETLYG AIPTLFAAHG YDAVGIXLAA VGRAGPEVTR ESLRDALAAT DATA SEQUENCE DRYAGVTGIT RFDPETRETT KILTRLVVRE GDFRVI 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 -1 L HA 0.000 nan 4.340 nan 0.000 0.249 -1 L C 0.000 176.881 176.870 0.018 0.000 1.165 -1 L CA 0.000 54.850 54.840 0.017 0.000 0.813 -1 L CB 0.000 42.069 42.059 0.016 0.000 0.961 41 L N 1.459 122.693 121.223 0.018 0.000 2.461 41 L HA 0.351 4.822 4.340 0.218 0.000 0.272 41 L C -0.537 176.321 176.870 -0.021 0.000 1.197 41 L CA -0.294 54.546 54.840 0.000 0.000 0.836 41 L CB 0.534 42.596 42.059 0.006 0.000 1.105 41 L HN 0.645 nan 8.230 nan 0.000 0.477 42 L N 3.878 125.074 121.223 -0.044 0.000 2.341 42 L HA 0.560 5.031 4.340 0.218 0.000 0.278 42 L C -0.454 176.330 176.870 -0.143 0.000 1.005 42 L CA 0.105 54.898 54.840 -0.078 0.000 0.818 42 L CB 1.723 43.748 42.059 -0.056 0.000 1.259 42 L HN 0.375 nan 8.230 nan 0.000 0.418 43 L N 2.196 123.300 121.223 -0.197 0.000 2.362 43 L HA 0.769 5.240 4.340 0.218 0.000 0.271 43 L C 0.359 176.984 176.870 -0.407 0.000 1.002 43 L CA -0.701 53.964 54.840 -0.292 0.000 0.818 43 L CB 2.052 43.944 42.059 -0.278 0.000 1.298 43 L HN 0.679 nan 8.230 nan 0.000 0.420 44 G N 0.484 108.897 108.800 -0.644 0.000 2.437 44 G HA2 0.465 4.556 3.960 0.218 0.000 0.319 44 G HA3 0.465 4.556 3.960 0.218 0.000 0.319 44 G C -1.869 172.727 174.900 -0.507 0.000 1.158 44 G CA -0.234 44.247 45.100 -1.032 0.000 0.899 44 G HN 0.577 nan 8.290 nan 0.000 0.502 45 Y N 0.965 121.109 120.300 -0.260 0.000 2.317 45 Y HA 0.303 4.981 4.550 0.214 0.000 0.325 45 Y C -0.212 175.881 175.900 0.321 0.000 1.066 45 Y CA -1.008 57.089 58.100 -0.005 0.000 1.203 45 Y CB 1.284 39.652 38.460 -0.154 0.000 1.127 45 Y HN 0.716 nan 8.280 nan 0.000 0.451 46 E N 5.979 126.629 120.200 0.749 0.000 2.174 46 E HA 0.591 5.072 4.350 0.218 0.000 0.282 46 E C -1.565 175.360 176.600 0.541 0.000 0.992 46 E CA -0.824 55.923 56.400 0.578 0.000 0.803 46 E CB 1.737 31.736 29.700 0.498 0.000 1.090 46 E HN 0.396 nan 8.360 nan 0.000 0.396 47 L N -0.827 120.616 121.223 0.367 0.000 2.622 47 L HA 0.559 5.030 4.340 0.218 0.000 0.258 47 L C -3.060 173.899 176.870 0.147 0.000 0.996 47 L CA -2.800 52.224 54.840 0.306 0.000 0.858 47 L CB 0.683 42.898 42.059 0.260 0.000 1.449 47 L HN 0.349 nan 8.230 nan 0.000 0.411 48 P HA 0.349 nan 4.420 nan 0.000 0.286 48 P C -0.171 177.076 177.300 -0.088 0.000 1.321 48 P CA 0.062 63.154 63.100 -0.012 0.000 0.790 48 P CB 1.087 32.762 31.700 -0.042 0.000 0.897 49 L N 2.594 123.781 121.223 -0.061 0.000 2.766 49 L HA 0.188 4.658 4.340 0.218 0.000 0.242 49 L C 0.971 177.791 176.870 -0.083 0.000 1.136 49 L CA 0.380 55.166 54.840 -0.090 0.000 0.933 49 L CB 0.345 42.361 42.059 -0.072 0.000 1.241 49 L HN 0.406 nan 8.230 nan 0.000 0.522 50 T N -2.693 111.823 114.554 -0.064 0.000 2.900 50 T HA 0.780 5.260 4.350 0.218 0.000 0.303 50 T C -0.064 174.604 174.700 -0.053 0.000 1.142 50 T CA -0.222 61.845 62.100 -0.056 0.000 1.007 50 T CB 2.662 71.509 68.868 -0.035 0.000 1.156 50 T HN 0.232 nan 8.240 nan 0.000 0.490 51 G N 0.303 109.072 108.800 -0.053 0.000 2.566 51 G HA2 0.381 4.472 3.960 0.218 0.000 0.599 51 G HA3 0.381 4.472 3.960 0.218 0.000 0.599 51 G C 0.766 175.630 174.900 -0.060 0.000 1.292 51 G CA -0.166 44.909 45.100 -0.042 0.000 0.922 51 G HN 1.678 nan 8.290 nan 0.000 0.514 52 A N -0.479 122.317 122.820 -0.039 0.000 2.024 52 A HA -0.009 4.442 4.320 0.218 0.000 0.220 52 A C 1.703 179.242 177.584 -0.075 0.000 1.164 52 A CA 2.215 54.227 52.037 -0.042 0.000 0.643 52 A CB -0.388 18.610 19.000 -0.003 0.000 0.806 52 A HN 0.803 nan 8.150 nan 0.000 0.451 53 N N -0.913 117.737 118.700 -0.084 0.000 2.273 53 N HA 0.390 5.260 4.740 0.218 0.000 0.231 53 N C 1.227 176.561 175.510 -0.294 0.000 1.134 53 N CA 0.307 53.267 53.050 -0.149 0.000 0.856 53 N CB 0.339 38.751 38.487 -0.125 0.000 1.068 53 N HN 0.420 nan 8.380 nan 0.000 0.510 54 A N 0.952 123.623 122.820 -0.250 0.000 1.978 54 A HA -0.114 4.337 4.320 0.218 0.000 0.220 54 A C 2.366 179.739 177.584 -0.353 0.000 1.170 54 A CA 1.740 53.626 52.037 -0.251 0.000 0.636 54 A CB -0.555 18.339 19.000 -0.176 0.000 0.810 54 A HN 0.377 nan 8.150 nan 0.000 0.448 55 A N -1.298 121.239 122.820 -0.472 0.000 1.978 55 A HA -0.096 4.355 4.320 0.218 0.000 0.220 55 A C 2.011 179.207 177.584 -0.647 0.000 1.170 55 A CA 1.635 53.345 52.037 -0.546 0.000 0.636 55 A CB -0.746 17.870 19.000 -0.640 0.000 0.810 55 A HN 0.610 nan 8.150 nan 0.000 0.448 56 Y N -0.194 119.723 120.300 -0.638 0.000 2.263 56 Y HA 0.041 4.698 4.550 0.177 0.000 0.292 56 Y C 2.729 178.074 175.900 -0.925 0.000 1.130 56 Y CA 0.547 58.099 58.100 -0.913 0.000 1.179 56 Y CB -1.020 36.463 38.460 -1.628 0.000 0.998 56 Y HN 0.299 nan 8.280 nan 0.000 0.532 57 G N -0.194 108.286 108.800 -0.533 0.000 2.408 57 G HA2 -0.184 3.907 3.960 0.218 0.000 0.217 57 G HA3 -0.184 3.907 3.960 0.218 0.000 0.217 57 G C 1.794 176.566 174.900 -0.213 0.000 1.150 57 G CA 0.482 45.381 45.100 -0.334 0.000 0.776 57 G HN 0.265 nan 8.290 nan 0.000 0.542 58 R N -0.010 120.349 120.500 -0.235 0.000 2.081 58 R HA -0.063 4.408 4.340 0.218 0.000 0.235 58 R C 2.813 179.044 176.300 -0.115 0.000 1.131 58 R CA 1.601 57.593 56.100 -0.180 0.000 0.960 58 R CB -0.549 29.638 30.300 -0.188 0.000 0.856 58 R HN 0.454 nan 8.270 nan 0.000 0.436 59 V N -2.054 117.819 119.914 -0.068 0.000 2.809 59 V HA -0.098 4.153 4.120 0.218 0.000 0.256 59 V C 1.892 178.172 176.094 0.311 0.000 1.080 59 V CA 1.282 63.643 62.300 0.102 0.000 1.102 59 V CB -0.689 31.230 31.823 0.161 0.000 0.705 59 V HN 0.013 nan 8.190 nan 0.000 0.475 60 F N 1.234 121.230 119.950 0.078 0.000 2.146 60 F HA -0.017 4.635 4.527 0.208 0.000 0.298 60 F C 2.698 178.537 175.800 0.064 0.000 1.096 60 F CA 1.845 59.923 58.000 0.129 0.000 1.275 60 F CB -1.013 38.027 39.000 0.067 0.000 1.008 60 F HN 0.287 nan 8.300 nan 0.000 0.480 61 Q N 0.147 120.012 119.800 0.109 0.000 2.119 61 Q HA -0.167 4.304 4.340 0.218 0.000 0.201 61 Q C 1.986 177.993 176.000 0.012 0.000 0.972 61 Q CA 1.524 57.290 55.803 -0.061 0.000 0.847 61 Q CB 0.000 28.539 28.738 -0.332 0.000 0.903 61 Q HN 0.442 nan 8.270 nan 0.000 0.433 62 E N -0.089 120.064 120.200 -0.078 0.000 2.047 62 E HA -0.188 4.292 4.350 0.218 0.000 0.191 62 E C 1.919 178.571 176.600 0.087 0.000 0.987 62 E CA 0.963 57.149 56.400 -0.357 0.000 0.799 62 E CB -0.128 28.967 29.700 -1.008 0.000 0.752 62 E HN 0.460 nan 8.360 nan 0.000 0.449 63 A N 1.573 124.605 122.820 0.354 0.000 1.898 63 A HA -0.062 4.389 4.320 0.218 0.000 0.216 63 A C 2.410 180.320 177.584 0.545 0.000 1.181 63 A CA 1.547 53.952 52.037 0.613 0.000 0.620 63 A CB -0.621 18.731 19.000 0.586 0.000 0.819 63 A HN 0.281 nan 8.150 nan 0.000 0.442 64 A N 0.255 123.325 122.820 0.415 0.000 1.883 64 A HA -0.210 4.241 4.320 0.218 0.000 0.217 64 A C 2.181 179.977 177.584 0.352 0.000 1.186 64 A CA 2.367 54.635 52.037 0.385 0.000 0.624 64 A CB -0.512 18.788 19.000 0.500 0.000 0.822 64 A HN 0.525 nan 8.150 nan 0.000 0.444 65 R N -0.447 120.261 120.500 0.348 0.000 2.083 65 R HA -0.133 4.338 4.340 0.218 0.000 0.237 65 R C 1.855 178.345 176.300 0.316 0.000 1.137 65 R CA 1.955 58.240 56.100 0.308 0.000 0.951 65 R CB -0.985 29.484 30.300 0.282 0.000 0.851 65 R HN 0.391 nan 8.270 nan 0.000 0.434 66 L N 0.471 121.938 121.223 0.407 0.000 2.017 66 L HA -0.132 4.338 4.340 0.218 0.000 0.208 66 L C 2.379 179.507 176.870 0.431 0.000 1.073 66 L CA 2.169 57.263 54.840 0.422 0.000 0.745 66 L CB -0.887 41.502 42.059 0.550 0.000 0.894 66 L HN 0.356 nan 8.230 nan 0.000 0.432 67 Q N -0.938 119.138 119.800 0.460 0.000 2.050 67 Q HA -0.217 4.254 4.340 0.218 0.000 0.202 67 Q C 2.141 178.247 176.000 0.178 0.000 0.980 67 Q CA 2.162 58.090 55.803 0.208 0.000 0.840 67 Q CB -0.623 28.051 28.738 -0.106 0.000 0.898 67 Q HN 0.460 nan 8.270 nan 0.000 0.424 68 L N 0.595 121.923 121.223 0.175 0.000 2.012 68 L HA -0.192 4.278 4.340 0.218 0.000 0.210 68 L C 1.493 178.494 176.870 0.218 0.000 1.073 68 L CA 2.207 57.151 54.840 0.172 0.000 0.748 68 L CB -0.774 41.378 42.059 0.155 0.000 0.891 68 L HN 0.235 nan 8.230 nan 0.000 0.431 69 D N -0.631 119.890 120.400 0.201 0.000 2.123 69 D HA -0.176 4.594 4.640 0.218 0.000 0.196 69 D C 2.330 178.725 176.300 0.160 0.000 0.992 69 D CA 1.257 55.356 54.000 0.166 0.000 0.833 69 D CB -0.114 40.774 40.800 0.148 0.000 0.954 69 D HN 0.381 nan 8.370 nan 0.000 0.455 70 R N -0.457 120.158 120.500 0.191 0.000 2.073 70 R HA -0.107 4.364 4.340 0.218 0.000 0.234 70 R C 2.325 178.720 176.300 0.158 0.000 1.134 70 R CA 0.723 56.924 56.100 0.168 0.000 0.952 70 R CB -0.594 29.829 30.300 0.204 0.000 0.850 70 R HN 0.191 nan 8.270 nan 0.000 0.433 71 F N 2.648 122.627 119.950 0.047 0.000 2.069 71 F HA -0.231 4.427 4.527 0.219 0.000 0.298 71 F C 1.988 177.800 175.800 0.020 0.000 1.113 71 F CA 1.632 59.645 58.000 0.022 0.000 1.214 71 F CB -0.295 38.708 39.000 0.005 0.000 0.978 71 F HN -0.042 nan 8.300 nan 0.000 0.474 72 N N 0.631 119.411 118.700 0.133 0.000 2.166 72 N HA -0.143 4.728 4.740 0.218 0.000 0.186 72 N C 1.967 177.452 175.510 -0.041 0.000 1.019 72 N CA 1.367 54.429 53.050 0.021 0.000 0.856 72 N CB -0.798 37.752 38.487 0.105 0.000 0.993 72 N HN 0.420 nan 8.380 nan 0.000 0.426 73 A N 0.867 123.687 122.820 0.001 0.000 1.972 73 A HA 0.047 4.497 4.320 0.218 0.000 0.219 73 A C 2.190 179.744 177.584 -0.051 0.000 1.169 73 A CA 1.662 53.694 52.037 -0.007 0.000 0.635 73 A CB -0.511 18.504 19.000 0.026 0.000 0.810 73 A HN 0.308 nan 8.150 nan 0.000 0.446 74 A N -2.069 120.691 122.820 -0.099 0.000 2.206 74 A HA 0.405 4.856 4.320 0.218 0.000 0.211 74 A C 1.649 179.121 177.584 -0.186 0.000 1.158 74 A CA 1.366 53.322 52.037 -0.135 0.000 0.761 74 A CB -0.600 18.305 19.000 -0.158 0.000 0.801 74 A HN 1.772 nan 8.150 nan 0.000 0.473 75 G N -3.186 105.489 108.800 -0.209 0.000 2.198 75 G HA2 0.300 4.391 3.960 0.218 0.000 0.156 75 G HA3 0.300 4.391 3.960 0.218 0.000 0.156 75 G C 1.358 176.105 174.900 -0.254 0.000 1.012 75 G CA 0.443 45.430 45.100 -0.188 0.000 0.692 75 G HN 2.008 nan 8.290 nan 0.000 0.492 76 G N -1.021 107.523 108.800 -0.426 0.000 2.614 76 G HA2 -0.060 4.031 3.960 0.218 0.000 0.303 76 G HA3 -0.060 4.031 3.960 0.218 0.000 0.303 76 G C 0.331 174.998 174.900 -0.388 0.000 1.270 76 G CA 0.853 45.698 45.100 -0.426 0.000 0.988 76 G HN 1.488 nan 8.290 nan 0.000 0.551 77 V N 1.740 121.628 119.914 -0.044 0.000 2.270 77 V HA 0.556 4.807 4.120 0.218 0.000 0.263 77 V C 1.382 177.469 176.094 -0.012 0.000 1.066 77 V CA 0.951 63.270 62.300 0.031 0.000 0.857 77 V CB -0.024 31.874 31.823 0.124 0.000 1.099 77 V HN 2.590 nan 8.190 nan 0.000 0.476 78 G N 3.717 112.489 108.800 -0.046 0.000 2.305 78 G HA2 -0.001 4.090 3.960 0.218 0.000 0.287 78 G HA3 -0.001 4.090 3.960 0.218 0.000 0.287 78 G C 1.133 176.011 174.900 -0.035 0.000 1.036 78 G CA 0.680 45.759 45.100 -0.036 0.000 0.887 78 G HN 2.051 nan 8.290 nan 0.000 0.505 79 G N -1.319 107.448 108.800 -0.055 0.000 2.213 79 G HA2 -0.252 3.838 3.960 0.218 0.000 0.236 79 G HA3 -0.252 3.838 3.960 0.218 0.000 0.236 79 G C 0.460 175.346 174.900 -0.023 0.000 0.991 79 G CA 0.978 46.053 45.100 -0.041 0.000 0.629 79 G HN 1.260 nan 8.290 nan 0.000 0.517 80 R N 2.112 122.606 120.500 -0.010 0.000 2.202 80 R HA 0.472 4.943 4.340 0.218 0.000 0.334 80 R C -2.050 174.270 176.300 0.034 0.000 1.036 80 R CA -1.683 54.425 56.100 0.013 0.000 0.878 80 R CB 1.204 31.517 30.300 0.021 0.000 1.067 80 R HN 0.198 nan 8.270 nan 0.000 0.457 81 P HA 0.034 nan 4.420 nan 0.000 0.272 81 P C -0.863 176.496 177.300 0.098 0.000 1.240 81 P CA -0.236 62.906 63.100 0.070 0.000 0.791 81 P CB 1.083 32.815 31.700 0.052 0.000 0.978 82 V N 0.980 120.978 119.914 0.139 0.000 2.604 82 V HA 0.415 4.666 4.120 0.218 0.000 0.305 82 V C -0.187 175.944 176.094 0.062 0.000 1.043 82 V CA -0.219 62.137 62.300 0.094 0.000 0.888 82 V CB 1.695 33.576 31.823 0.097 0.000 0.995 82 V HN 0.571 nan 8.190 nan 0.000 0.429 83 D N 2.259 122.669 120.400 0.017 0.000 2.527 83 D HA 0.634 5.405 4.640 0.218 0.000 0.233 83 D C -1.079 175.192 176.300 -0.049 0.000 1.063 83 D CA -0.379 53.629 54.000 0.014 0.000 0.880 83 D CB 1.976 42.794 40.800 0.030 0.000 1.457 83 D HN 0.427 nan 8.370 nan 0.000 0.475 84 I N 2.511 123.038 120.570 -0.071 0.000 2.404 84 I HA 0.309 4.610 4.170 0.218 0.000 0.293 84 I C -0.519 175.449 176.117 -0.249 0.000 0.992 84 I CA -0.996 60.165 61.300 -0.231 0.000 1.149 84 I CB 1.857 39.630 38.000 -0.378 0.000 1.315 84 I HN 0.249 nan 8.210 nan 0.000 0.446 85 L N 7.485 128.578 121.223 -0.218 0.000 2.262 85 L HA 0.449 4.919 4.340 0.218 0.000 0.288 85 L C -1.103 175.776 176.870 0.015 0.000 1.035 85 L CA -0.379 54.447 54.840 -0.024 0.000 0.820 85 L CB 0.326 42.434 42.059 0.082 0.000 1.204 85 L HN 0.433 nan 8.230 nan 0.000 0.424 86 Y N 3.670 124.098 120.300 0.213 0.000 2.307 86 Y HA 0.622 5.302 4.550 0.216 0.000 0.324 86 Y C 0.494 176.543 175.900 0.247 0.000 1.238 86 Y CA -0.324 57.913 58.100 0.228 0.000 1.280 86 Y CB 1.603 40.124 38.460 0.103 0.000 1.248 86 Y HN 0.606 nan 8.280 nan 0.000 0.508 87 A N 1.781 124.854 122.820 0.422 0.000 2.408 87 A HA 0.344 4.794 4.320 0.218 0.000 0.295 87 A C -1.602 176.093 177.584 0.186 0.000 1.040 87 A CA -0.838 51.344 52.037 0.241 0.000 0.707 87 A CB 0.880 19.957 19.000 0.129 0.000 1.235 87 A HN 0.641 nan 8.150 nan 0.000 0.418 88 D N 2.455 122.920 120.400 0.108 0.000 2.344 88 D HA 0.198 4.969 4.640 0.218 0.000 0.253 88 D C 1.426 177.764 176.300 0.063 0.000 1.255 88 D CA 0.844 54.888 54.000 0.072 0.000 0.894 88 D CB 0.827 41.647 40.800 0.033 0.000 1.067 88 D HN 0.470 nan 8.370 nan 0.000 0.492 89 S N 3.784 119.538 115.700 0.091 0.000 2.496 89 S HA -0.062 4.539 4.470 0.218 0.000 0.224 89 S C 1.140 175.774 174.600 0.056 0.000 0.996 89 S CA -0.041 58.208 58.200 0.082 0.000 0.927 89 S CB -0.126 63.154 63.200 0.134 0.000 0.774 89 S HN 0.672 nan 8.310 nan 0.000 0.524 90 R N 0.558 121.083 120.500 0.042 0.000 3.946 90 R HA -0.201 4.270 4.340 0.218 0.000 0.329 90 R C -0.108 176.213 176.300 0.036 0.000 1.209 90 R CA 0.826 56.939 56.100 0.022 0.000 0.909 90 R CB -2.789 27.518 30.300 0.012 0.000 1.355 90 R HN 0.611 nan 8.270 nan 0.000 0.539 91 D N 0.274 120.715 120.400 0.069 0.000 2.772 91 D HA -0.172 4.599 4.640 0.218 0.000 0.233 91 D C -0.841 175.500 176.300 0.068 0.000 1.143 91 D CA 1.689 55.748 54.000 0.097 0.000 0.700 91 D CB -0.379 40.486 40.800 0.107 0.000 1.076 91 D HN 0.491 nan 8.370 nan 0.000 0.430 92 D N -1.274 119.158 120.400 0.052 0.000 2.408 92 D HA 0.535 5.305 4.640 0.218 0.000 0.243 92 D C 1.256 177.572 176.300 0.027 0.000 1.075 92 D CA 0.113 54.133 54.000 0.032 0.000 0.832 92 D CB 1.366 42.177 40.800 0.019 0.000 1.162 92 D HN 0.117 nan 8.370 nan 0.000 0.515 93 A N 4.371 127.202 122.820 0.020 0.000 1.892 93 A HA -0.224 4.227 4.320 0.218 0.000 0.218 93 A C 1.594 179.175 177.584 -0.006 0.000 1.188 93 A CA 1.548 53.590 52.037 0.009 0.000 0.631 93 A CB -0.208 18.794 19.000 0.002 0.000 0.822 93 A HN 0.671 nan 8.150 nan 0.000 0.447 94 D N -1.206 119.189 120.400 -0.009 0.000 2.144 94 D HA -0.143 4.627 4.640 0.218 0.000 0.199 94 D C 2.085 178.371 176.300 -0.024 0.000 0.984 94 D CA 1.720 55.708 54.000 -0.019 0.000 0.834 94 D CB -0.269 40.521 40.800 -0.016 0.000 0.955 94 D HN 0.548 nan 8.370 nan 0.000 0.465 95 Q N 0.992 120.784 119.800 -0.013 0.000 2.119 95 Q HA -0.006 4.465 4.340 0.218 0.000 0.201 95 Q C 1.906 177.892 176.000 -0.023 0.000 0.972 95 Q CA 1.655 57.448 55.803 -0.016 0.000 0.847 95 Q CB -0.412 28.326 28.738 -0.001 0.000 0.903 95 Q HN 0.170 nan 8.270 nan 0.000 0.433 96 A N 0.368 123.185 122.820 -0.005 0.000 1.972 96 A HA -0.177 4.274 4.320 0.218 0.000 0.219 96 A C 2.064 179.612 177.584 -0.059 0.000 1.169 96 A CA 1.424 53.463 52.037 0.002 0.000 0.635 96 A CB -0.414 18.609 19.000 0.039 0.000 0.810 96 A HN 0.382 nan 8.150 nan 0.000 0.446 97 R N -1.013 119.445 120.500 -0.071 0.000 2.075 97 R HA -0.095 4.376 4.340 0.218 0.000 0.232 97 R C 2.544 178.776 176.300 -0.115 0.000 1.126 97 R CA 1.780 57.815 56.100 -0.109 0.000 0.963 97 R CB -0.681 29.570 30.300 -0.082 0.000 0.858 97 R HN 0.680 nan 8.270 nan 0.000 0.435 98 T N 0.187 114.686 114.554 -0.091 0.000 2.904 98 T HA -0.033 4.448 4.350 0.218 0.000 0.267 98 T C 1.934 176.552 174.700 -0.138 0.000 1.059 98 T CA 0.654 62.697 62.100 -0.094 0.000 1.137 98 T CB -0.004 68.822 68.868 -0.070 0.000 0.879 98 T HN -0.033 nan 8.240 nan 0.000 0.467 99 I N 2.161 122.634 120.570 -0.162 0.000 2.226 99 I HA -0.013 4.288 4.170 0.218 0.000 0.245 99 I C 3.126 179.041 176.117 -0.337 0.000 1.100 99 I CA 1.308 62.428 61.300 -0.300 0.000 1.374 99 I CB -1.795 36.065 38.000 -0.234 0.000 1.057 99 I HN 0.420 nan 8.210 nan 0.000 0.413 100 A N 1.781 124.496 122.820 -0.176 0.000 1.902 100 A HA -0.235 4.215 4.320 0.218 0.000 0.217 100 A C 2.477 180.034 177.584 -0.045 0.000 1.181 100 A CA 1.960 53.909 52.037 -0.148 0.000 0.623 100 A CB -0.688 17.945 19.000 -0.612 0.000 0.818 100 A HN 0.540 nan 8.150 nan 0.000 0.443 101 R N -0.271 120.169 120.500 -0.101 0.000 2.081 101 R HA -0.014 4.457 4.340 0.218 0.000 0.235 101 R C 2.177 178.472 176.300 -0.009 0.000 1.131 101 R CA 1.658 57.727 56.100 -0.051 0.000 0.960 101 R CB -0.763 29.498 30.300 -0.065 0.000 0.856 101 R HN 0.303 nan 8.270 nan 0.000 0.436 102 A N 1.116 123.897 122.820 -0.065 0.000 1.877 102 A HA -0.113 4.338 4.320 0.218 0.000 0.216 102 A C 1.973 179.608 177.584 0.085 0.000 1.186 102 A CA 1.258 53.263 52.037 -0.054 0.000 0.620 102 A CB -0.654 18.240 19.000 -0.177 0.000 0.822 102 A HN 0.365 nan 8.150 nan 0.000 0.443 103 F N -0.106 119.903 119.950 0.098 0.000 2.134 103 F HA -0.104 4.553 4.527 0.216 0.000 0.299 103 F C 2.523 178.376 175.800 0.087 0.000 1.097 103 F CA 0.775 58.839 58.000 0.106 0.000 1.264 103 F CB -1.062 38.042 39.000 0.173 0.000 1.001 103 F HN 0.022 nan 8.300 nan 0.000 0.479 104 V N -0.161 119.934 119.914 0.302 0.000 2.343 104 V HA -0.265 3.986 4.120 0.218 0.000 0.247 104 V C 2.017 178.170 176.094 0.098 0.000 1.051 104 V CA 2.005 64.407 62.300 0.169 0.000 1.036 104 V CB -0.486 31.409 31.823 0.119 0.000 0.654 104 V HN 0.257 nan 8.190 nan 0.000 0.451 105 D N -0.383 120.071 120.400 0.089 0.000 2.348 105 D HA -0.071 4.700 4.640 0.218 0.000 0.216 105 D C 0.743 177.081 176.300 0.065 0.000 0.970 105 D CA 0.590 54.624 54.000 0.057 0.000 0.889 105 D CB 0.022 40.844 40.800 0.038 0.000 0.912 105 D HN 0.388 nan 8.370 nan 0.000 0.524 106 D N 0.615 121.074 120.400 0.099 0.000 2.428 106 D HA 0.062 4.832 4.640 0.218 0.000 0.221 106 D C -1.472 174.866 176.300 0.064 0.000 1.123 106 D CA -2.101 51.952 54.000 0.088 0.000 0.869 106 D CB 1.644 42.523 40.800 0.131 0.000 1.032 106 D HN -0.012 nan 8.370 nan 0.000 0.506 107 P HA -0.162 nan 4.420 nan 0.000 0.222 107 P C 0.979 178.290 177.300 0.017 0.000 1.142 107 P CA 0.724 63.840 63.100 0.026 0.000 0.788 107 P CB 0.436 32.149 31.700 0.021 0.000 0.767 108 R N -0.355 120.157 120.500 0.020 0.000 2.153 108 R HA 0.065 4.536 4.340 0.218 0.000 0.218 108 R C 0.676 176.965 176.300 -0.018 0.000 1.072 108 R CA 0.313 56.416 56.100 0.006 0.000 0.990 108 R CB -0.429 29.879 30.300 0.013 0.000 0.889 108 R HN 0.081 nan 8.270 nan 0.000 0.452 109 V N 3.061 122.963 119.914 -0.021 0.000 2.421 109 V HA -0.034 4.216 4.120 0.218 0.000 0.271 109 V C 1.399 177.443 176.094 -0.084 0.000 1.031 109 V CA 0.178 62.427 62.300 -0.086 0.000 1.032 109 V CB 1.144 32.907 31.823 -0.099 0.000 1.009 109 V HN 0.145 nan 8.190 nan 0.000 0.477 110 V N 2.181 122.034 119.914 -0.101 0.000 3.590 110 V HA 0.627 4.878 4.120 0.218 0.000 0.265 110 V C 0.810 176.844 176.094 -0.099 0.000 1.239 110 V CA 0.830 63.086 62.300 -0.073 0.000 1.117 110 V CB -0.098 31.694 31.823 -0.053 0.000 0.818 110 V HN 0.833 nan 8.190 nan 0.000 0.451 111 G N -0.892 107.801 108.800 -0.179 0.000 2.673 111 G HA2 0.580 4.671 3.960 0.218 0.000 0.292 111 G HA3 0.580 4.671 3.960 0.218 0.000 0.292 111 G C -1.899 172.792 174.900 -0.348 0.000 1.450 111 G CA -0.384 44.585 45.100 -0.217 0.000 0.837 111 G HN 0.195 nan 8.290 nan 0.000 0.505 112 V N 1.231 120.910 119.914 -0.391 0.000 2.531 112 V HA 0.469 4.720 4.120 0.218 0.000 0.301 112 V C -0.029 175.845 176.094 -0.367 0.000 1.034 112 V CA -0.637 61.385 62.300 -0.464 0.000 0.865 112 V CB 1.567 33.044 31.823 -0.577 0.000 0.995 112 V HN 0.662 nan 8.190 nan 0.000 0.424 113 L N 4.114 125.068 121.223 -0.448 0.000 2.331 113 L HA 0.704 5.174 4.340 0.218 0.000 0.278 113 L C 0.768 177.422 176.870 -0.360 0.000 1.106 113 L CA 0.150 54.611 54.840 -0.633 0.000 0.824 113 L CB 1.175 42.419 42.059 -1.359 0.000 1.142 113 L HN 0.805 nan 8.230 nan 0.000 0.443 114 G N 2.139 110.848 108.800 -0.152 0.000 2.883 114 G HA2 0.356 4.446 3.960 0.218 0.000 0.285 114 G HA3 0.356 4.446 3.960 0.218 0.000 0.285 114 G C -1.058 173.978 174.900 0.227 0.000 1.526 114 G CA -0.273 44.907 45.100 0.134 0.000 1.062 114 G HN 0.615 nan 8.290 nan 0.000 0.550 115 D N 0.326 120.964 120.400 0.397 0.000 10.896 115 D HA -0.244 4.527 4.640 0.218 0.000 0.348 115 D C 0.695 177.234 176.300 0.398 0.000 3.059 115 D CA 0.630 54.880 54.000 0.417 0.000 2.627 115 D CB 0.113 41.091 40.800 0.296 0.000 1.130 115 D HN 0.324 nan 8.370 nan 0.000 0.915 116 F N 2.259 122.407 119.950 0.331 0.000 2.031 116 F HA -0.139 4.503 4.527 0.191 0.000 0.295 116 F C 1.770 177.602 175.800 0.053 0.000 1.133 116 F CA 1.838 59.974 58.000 0.226 0.000 1.188 116 F CB -0.431 38.572 39.000 0.006 0.000 0.974 116 F HN 0.347 nan 8.300 nan 0.000 0.473 117 S N -0.355 115.185 115.700 -0.267 0.000 2.601 117 S HA 0.204 4.805 4.470 0.218 0.000 0.271 117 S C 1.083 175.557 174.600 -0.210 0.000 1.305 117 S CA -0.124 57.860 58.200 -0.360 0.000 1.022 117 S CB 1.476 64.620 63.200 -0.094 0.000 0.940 117 S HN 0.296 nan 8.310 nan 0.000 0.525 118 S N 1.623 117.203 115.700 -0.199 0.000 2.368 118 S HA -0.084 4.517 4.470 0.218 0.000 0.224 118 S C 1.982 176.543 174.600 -0.065 0.000 1.029 118 S CA 1.663 59.780 58.200 -0.139 0.000 0.988 118 S CB -0.860 62.315 63.200 -0.041 0.000 0.838 118 S HN 0.881 nan 8.310 nan 0.000 0.462 119 T N 2.068 116.589 114.554 -0.055 0.000 2.684 119 T HA -0.091 4.390 4.350 0.218 0.000 0.267 119 T C 1.901 176.604 174.700 0.005 0.000 1.036 119 T CA 1.489 63.571 62.100 -0.030 0.000 1.148 119 T CB -0.434 68.422 68.868 -0.020 0.000 0.863 119 T HN 0.197 nan 8.240 nan 0.000 0.436 120 V N 1.160 121.087 119.914 0.022 0.000 2.453 120 V HA -0.052 4.198 4.120 0.218 0.000 0.247 120 V C 1.679 177.822 176.094 0.081 0.000 1.048 120 V CA 0.791 63.123 62.300 0.055 0.000 1.049 120 V CB -0.562 31.314 31.823 0.088 0.000 0.672 120 V HN 0.330 nan 8.190 nan 0.000 0.457 124 A N 0.387 123.190 122.820 -0.029 0.000 1.968 124 A HA 0.335 4.786 4.320 0.218 0.000 0.217 124 A C 2.280 179.731 177.584 -0.222 0.000 1.169 124 A CA 2.219 54.146 52.037 -0.183 0.000 0.638 124 A CB -1.185 17.784 19.000 -0.051 0.000 0.812 124 A HN 1.395 nan 8.150 nan 0.000 0.446 125 G N -0.277 108.574 108.800 0.084 0.000 2.442 125 G HA2 -0.202 3.889 3.960 0.218 0.000 0.219 125 G HA3 -0.202 3.889 3.960 0.218 0.000 0.219 125 G C 1.773 176.698 174.900 0.042 0.000 1.141 125 G CA 1.363 46.571 45.100 0.180 0.000 0.763 125 G HN 0.481 nan 8.290 nan 0.000 0.554 126 S N 0.421 116.107 115.700 -0.025 0.000 2.383 126 S HA -0.064 4.537 4.470 0.218 0.000 0.229 126 S C 2.244 176.795 174.600 -0.081 0.000 1.030 126 S CA 0.991 59.163 58.200 -0.046 0.000 1.002 126 S CB -0.187 62.983 63.200 -0.049 0.000 0.829 126 S HN 0.414 nan 8.310 nan 0.000 0.467 127 I N 0.012 120.488 120.570 -0.157 0.000 2.193 127 I HA -0.167 4.134 4.170 0.218 0.000 0.240 127 I C 2.056 178.088 176.117 -0.142 0.000 1.084 127 I CA 1.227 62.410 61.300 -0.195 0.000 1.365 127 I CB -0.434 37.378 38.000 -0.313 0.000 1.064 127 I HN 0.234 nan 8.210 nan 0.000 0.410 128 Y N 1.176 121.443 120.300 -0.054 0.000 2.165 128 Y HA -0.178 4.502 4.550 0.216 0.000 0.286 128 Y C 2.642 178.389 175.900 -0.255 0.000 1.155 128 Y CA 1.131 59.170 58.100 -0.102 0.000 1.164 128 Y CB -1.609 36.852 38.460 0.001 0.000 0.978 128 Y HN 0.126 nan 8.280 nan 0.000 0.513 129 G N -0.393 108.402 108.800 -0.009 0.000 2.421 129 G HA2 -0.303 3.788 3.960 0.218 0.000 0.216 129 G HA3 -0.303 3.788 3.960 0.218 0.000 0.216 129 G C 1.764 176.505 174.900 -0.264 0.000 1.171 129 G CA 1.066 46.099 45.100 -0.112 0.000 0.775 129 G HN 0.378 nan 8.290 nan 0.000 0.543 130 K N 0.162 120.469 120.400 -0.155 0.000 2.097 130 K HA -0.061 4.389 4.320 0.218 0.000 0.205 130 K C 2.059 178.538 176.600 -0.202 0.000 1.050 130 K CA 1.225 57.429 56.287 -0.138 0.000 0.938 130 K CB 0.017 32.464 32.500 -0.089 0.000 0.718 130 K HN 0.142 nan 8.250 nan 0.000 0.442 131 E N 0.098 120.159 120.200 -0.232 0.000 2.442 131 E HA 0.078 4.559 4.350 0.218 0.000 0.195 131 E C 0.839 177.193 176.600 -0.410 0.000 1.030 131 E CA 0.724 56.989 56.400 -0.226 0.000 0.869 131 E CB 0.443 30.077 29.700 -0.110 0.000 0.857 131 E HN 0.517 nan 8.360 nan 0.000 0.505 135 Q N 1.859 121.755 119.800 0.160 0.000 2.340 135 Q HA 0.613 5.084 4.340 0.218 0.000 0.268 135 Q C -1.786 174.322 176.000 0.180 0.000 1.031 135 Q CA -0.924 54.901 55.803 0.036 0.000 0.804 135 Q CB 2.095 30.878 28.738 0.075 0.000 1.286 135 Q HN 0.459 nan 8.270 nan 0.000 0.448 136 L N 3.318 124.566 121.223 0.041 0.000 2.345 136 L HA 0.458 4.929 4.340 0.218 0.000 0.274 136 L C -1.180 175.669 176.870 -0.035 0.000 0.999 136 L CA 0.022 54.890 54.840 0.046 0.000 0.849 136 L CB 1.712 43.731 42.059 -0.067 0.000 1.220 136 L HN 0.591 nan 8.230 nan 0.000 0.422 137 S N 6.431 122.144 115.700 0.021 0.000 2.475 137 S HA 0.537 5.138 4.470 0.218 0.000 0.281 137 S C -1.588 172.948 174.600 -0.108 0.000 1.198 137 S CA -1.208 56.941 58.200 -0.085 0.000 1.063 137 S CB 0.993 64.028 63.200 -0.274 0.000 0.972 137 S HN 0.646 nan 8.310 nan 0.000 0.486 138 P HA 0.022 nan 4.420 nan 0.000 0.222 138 P C 0.798 178.073 177.300 -0.042 0.000 1.153 138 P CA 1.003 64.033 63.100 -0.117 0.000 0.798 138 P CB -0.047 31.459 31.700 -0.322 0.000 0.796 139 T N -5.294 109.248 114.554 -0.019 0.000 3.087 139 T HA 0.452 4.933 4.350 0.218 0.000 0.283 139 T C 0.872 175.448 174.700 -0.206 0.000 0.956 139 T CA -0.170 61.892 62.100 -0.063 0.000 0.894 139 T CB -0.406 68.563 68.868 0.168 0.000 1.160 139 T HN 0.043 nan 8.240 nan 0.000 0.532 140 A N 1.420 124.059 122.820 -0.303 0.000 2.541 140 A HA 0.715 5.166 4.320 0.218 0.000 0.293 140 A C 1.461 178.882 177.584 -0.273 0.000 1.307 140 A CA 0.127 51.910 52.037 -0.424 0.000 0.978 140 A CB -0.619 17.831 19.000 -0.917 0.000 1.111 140 A HN 0.703 nan 8.150 nan 0.000 0.535 141 A N 2.117 124.851 122.820 -0.144 0.000 2.267 141 A HA 0.136 4.587 4.320 0.218 0.000 0.213 141 A C 1.010 178.612 177.584 0.030 0.000 1.192 141 A CA -0.056 51.947 52.037 -0.056 0.000 0.851 141 A CB -0.323 18.630 19.000 -0.078 0.000 0.881 141 A HN 0.898 nan 8.150 nan 0.000 0.494 142 H N 1.041 120.104 119.070 -0.012 0.000 2.964 142 H HA 0.086 4.771 4.556 0.216 0.000 0.328 142 H C -1.732 173.644 175.328 0.081 0.000 1.030 142 H CA -1.200 54.873 56.048 0.042 0.000 1.445 142 H CB 1.103 30.889 29.762 0.039 0.000 1.449 142 H HN 0.017 nan 8.280 nan 0.000 0.581 143 P HA -0.181 nan 4.420 nan 0.000 0.216 143 P C 0.887 178.307 177.300 0.200 0.000 1.154 143 P CA 1.516 64.635 63.100 0.033 0.000 0.865 143 P CB 0.353 32.003 31.700 -0.084 0.000 0.789 144 D N -2.451 118.231 120.400 0.470 0.000 2.264 144 D HA -0.168 4.602 4.640 0.218 0.000 0.208 144 D C 1.735 178.126 176.300 0.152 0.000 0.966 144 D CA 0.760 54.919 54.000 0.265 0.000 0.864 144 D CB -0.863 40.055 40.800 0.197 0.000 0.933 144 D HN 0.278 nan 8.370 nan 0.000 0.499 145 Y N 1.160 121.518 120.300 0.098 0.000 2.181 145 Y HA -0.202 4.483 4.550 0.224 0.000 0.288 145 Y C 2.044 177.926 175.900 -0.030 0.000 1.146 145 Y CA 1.039 59.147 58.100 0.014 0.000 1.164 145 Y CB -0.350 38.120 38.460 0.018 0.000 0.982 145 Y HN -0.102 nan 8.280 nan 0.000 0.515 146 I N 0.755 121.206 120.570 -0.198 0.000 2.614 146 I HA -0.191 4.109 4.170 0.218 0.000 0.258 146 I C 1.812 177.755 176.117 -0.291 0.000 1.189 146 I CA 1.397 62.489 61.300 -0.345 0.000 1.462 146 I CB -0.374 37.535 38.000 -0.151 0.000 1.092 146 I HN 0.153 nan 8.210 nan 0.000 0.442 147 K N -0.207 120.091 120.400 -0.170 0.000 2.459 147 K HA 0.099 4.550 4.320 0.218 0.000 0.193 147 K C 1.915 178.440 176.600 -0.125 0.000 1.030 147 K CA 0.474 56.688 56.287 -0.120 0.000 1.026 147 K CB 0.064 32.535 32.500 -0.048 0.000 0.809 147 K HN 0.332 nan 8.250 nan 0.000 0.504 148 I N 0.950 121.416 120.570 -0.173 0.000 2.118 148 I HA -0.314 3.987 4.170 0.218 0.000 0.241 148 I C 1.185 177.252 176.117 -0.084 0.000 1.070 148 I CA 1.187 62.412 61.300 -0.125 0.000 1.327 148 I CB -0.113 37.792 38.000 -0.158 0.000 1.034 148 I HN 0.166 nan 8.210 nan 0.000 0.405 149 S N -2.409 113.225 115.700 -0.111 0.000 2.655 149 S HA 0.302 4.903 4.470 0.218 0.000 0.266 149 S C -2.553 171.981 174.600 -0.110 0.000 1.149 149 S CA -0.981 57.208 58.200 -0.018 0.000 0.818 149 S CB 1.194 64.480 63.200 0.144 0.000 1.130 149 S HN -0.247 nan 8.310 nan 0.000 0.476 150 P HA 0.207 nan 4.420 nan 0.000 0.242 150 P C -0.201 176.743 177.300 -0.593 0.000 1.197 150 P CA 0.514 63.394 63.100 -0.367 0.000 0.765 150 P CB -0.291 31.189 31.700 -0.368 0.000 0.936 151 W N -1.324 119.822 121.300 -0.257 0.000 3.220 151 W HA 0.245 5.034 4.660 0.216 0.000 0.328 151 W C 0.458 176.775 176.519 -0.337 0.000 1.205 151 W CA -0.057 57.178 57.345 -0.183 0.000 1.773 151 W CB -0.283 29.155 29.460 -0.037 0.000 1.086 151 W HN -0.132 nan 8.180 nan 0.000 0.622 152 Q N 0.297 119.820 119.800 -0.461 0.000 2.235 152 Q HA 0.517 4.988 4.340 0.218 0.000 0.250 152 Q C -0.985 174.441 176.000 -0.956 0.000 0.909 152 Q CA 0.121 55.595 55.803 -0.549 0.000 0.910 152 Q CB 1.000 29.250 28.738 -0.813 0.000 1.223 152 Q HN -0.093 nan 8.270 nan 0.000 0.432 153 F N 0.255 120.131 119.950 -0.124 0.000 2.613 153 F HA 0.623 5.280 4.527 0.215 0.000 0.310 153 F C -0.465 175.287 175.800 -0.080 0.000 1.085 153 F CA -1.082 56.739 58.000 -0.298 0.000 0.945 153 F CB 1.794 40.547 39.000 -0.411 0.000 1.298 153 F HN 0.385 nan 8.300 nan 0.000 0.455 154 R N 0.326 120.783 120.500 -0.070 0.000 2.673 154 R HA 0.874 5.345 4.340 0.218 0.000 0.281 154 R C -0.595 175.728 176.300 0.038 0.000 0.991 154 R CA -0.842 55.263 56.100 0.009 0.000 0.896 154 R CB 1.858 32.176 30.300 0.030 0.000 1.201 154 R HN 0.662 nan 8.270 nan 0.000 0.457 155 A N 3.207 126.071 122.820 0.073 0.000 2.081 155 A HA 0.168 4.619 4.320 0.218 0.000 0.214 155 A C 0.829 178.508 177.584 0.158 0.000 1.158 155 A CA 0.257 52.386 52.037 0.153 0.000 0.724 155 A CB -0.087 18.958 19.000 0.075 0.000 0.826 155 A HN 0.720 nan 8.150 nan 0.000 0.463 156 I N 0.235 120.814 120.570 0.015 0.000 2.934 156 I HA 0.346 4.646 4.170 0.218 0.000 0.315 156 I C 0.687 176.758 176.117 -0.078 0.000 0.997 156 I CA -0.334 60.895 61.300 -0.119 0.000 1.184 156 I CB 1.950 39.725 38.000 -0.374 0.000 1.400 156 I HN 0.317 nan 8.210 nan 0.000 0.549 157 T N 0.397 114.888 114.554 -0.105 0.000 2.936 157 T HA 0.438 4.918 4.350 0.218 0.000 0.282 157 T C 0.069 174.750 174.700 -0.031 0.000 1.003 157 T CA -0.459 61.567 62.100 -0.124 0.000 1.005 157 T CB 1.276 69.975 68.868 -0.281 0.000 1.097 157 T HN 0.721 nan 8.240 nan 0.000 0.532 158 T N -0.848 113.726 114.554 0.033 0.000 2.860 158 T HA 0.306 4.787 4.350 0.218 0.000 0.299 158 T C -1.774 173.002 174.700 0.126 0.000 1.045 158 T CA -1.337 60.803 62.100 0.066 0.000 1.071 158 T CB 0.109 69.025 68.868 0.080 0.000 0.985 158 T HN 0.359 nan 8.240 nan 0.000 0.537 159 P HA -0.008 nan 4.420 nan 0.000 0.216 159 P C 1.571 179.002 177.300 0.217 0.000 1.150 159 P CA 1.293 64.495 63.100 0.170 0.000 0.837 159 P CB -0.259 31.570 31.700 0.216 0.000 0.786 160 A N -1.377 121.553 122.820 0.184 0.000 2.067 160 A HA -0.163 4.288 4.320 0.218 0.000 0.219 160 A C 1.962 179.656 177.584 0.182 0.000 1.158 160 A CA 0.766 52.904 52.037 0.169 0.000 0.661 160 A CB -1.811 17.259 19.000 0.118 0.000 0.801 160 A HN 0.128 nan 8.150 nan 0.000 0.452 161 F N 2.106 122.110 119.950 0.089 0.000 2.147 161 F HA -0.298 4.356 4.527 0.212 0.000 0.301 161 F C 2.281 178.148 175.800 0.111 0.000 1.084 161 F CA 2.258 60.310 58.000 0.087 0.000 1.268 161 F CB -0.200 38.846 39.000 0.076 0.000 1.009 161 F HN 0.582 nan 8.300 nan 0.000 0.486 162 E N -0.843 119.422 120.200 0.108 0.000 2.274 162 E HA -0.019 4.462 4.350 0.218 0.000 0.194 162 E C 2.436 179.071 176.600 0.059 0.000 0.996 162 E CA 0.823 57.262 56.400 0.064 0.000 0.840 162 E CB -1.002 28.831 29.700 0.221 0.000 0.772 162 E HN 0.438 nan 8.360 nan 0.000 0.491 163 G N 2.421 111.271 108.800 0.083 0.000 2.545 163 G HA2 -0.227 3.864 3.960 0.218 0.000 0.217 163 G HA3 -0.227 3.864 3.960 0.218 0.000 0.217 163 G C -0.583 174.341 174.900 0.040 0.000 1.218 163 G CA 1.069 46.244 45.100 0.124 0.000 0.787 163 G HN 0.321 nan 8.290 nan 0.000 0.571 164 P HA -0.110 nan 4.420 nan 0.000 0.217 164 P C 1.784 179.021 177.300 -0.105 0.000 1.150 164 P CA 1.147 64.177 63.100 -0.117 0.000 0.832 164 P CB -0.094 31.523 31.700 -0.139 0.000 0.787 165 N N -0.445 118.153 118.700 -0.171 0.000 2.069 165 N HA -0.169 4.701 4.740 0.218 0.000 0.191 165 N C 1.326 176.911 175.510 0.125 0.000 1.031 165 N CA 1.466 54.460 53.050 -0.094 0.000 0.852 165 N CB -0.418 37.954 38.487 -0.191 0.000 1.018 165 N HN 0.013 nan 8.380 nan 0.000 0.423 166 N N 0.805 119.620 118.700 0.191 0.000 2.354 166 N HA -0.007 4.864 4.740 0.218 0.000 0.179 166 N C 1.607 177.269 175.510 0.253 0.000 1.021 166 N CA 0.864 54.114 53.050 0.333 0.000 0.887 166 N CB -0.429 38.205 38.487 0.245 0.000 0.974 166 N HN 0.322 nan 8.380 nan 0.000 0.437 167 A N 1.080 123.958 122.820 0.096 0.000 1.898 167 A HA 0.079 4.530 4.320 0.218 0.000 0.216 167 A C 2.346 179.978 177.584 0.079 0.000 1.181 167 A CA 1.726 53.674 52.037 -0.149 0.000 0.620 167 A CB -0.782 17.912 19.000 -0.510 0.000 0.819 167 A HN 0.275 nan 8.150 nan 0.000 0.442 168 A N -1.177 121.686 122.820 0.073 0.000 1.933 168 A HA -0.025 4.426 4.320 0.218 0.000 0.218 168 A C 1.228 178.945 177.584 0.222 0.000 1.175 168 A CA 1.071 53.166 52.037 0.098 0.000 0.628 168 A CB -0.634 18.399 19.000 0.054 0.000 0.814 168 A HN 0.748 nan 8.150 nan 0.000 0.444 172 G N 1.342 110.232 108.800 0.151 0.000 2.448 172 G HA2 -0.204 3.886 3.960 0.218 0.000 0.219 172 G HA3 -0.204 3.886 3.960 0.218 0.000 0.219 172 G C 0.836 175.821 174.900 0.141 0.000 1.127 172 G CA 1.224 46.411 45.100 0.145 0.000 0.766 172 G HN 0.306 nan 8.290 nan 0.000 0.552 173 D N -0.120 120.387 120.400 0.179 0.000 2.328 173 D HA 0.249 5.020 4.640 0.218 0.000 0.226 173 D C 1.904 178.086 176.300 -0.195 0.000 1.066 173 D CA 0.816 54.874 54.000 0.097 0.000 0.861 173 D CB 0.005 40.968 40.800 0.271 0.000 0.912 173 D HN 0.370 nan 8.370 nan 0.000 0.521 174 G N -0.005 108.705 108.800 -0.150 0.000 2.176 174 G HA2 -0.259 3.832 3.960 0.218 0.000 0.232 174 G HA3 -0.259 3.832 3.960 0.218 0.000 0.232 174 G C 0.112 174.841 174.900 -0.285 0.000 0.986 174 G CA -0.535 44.420 45.100 -0.241 0.000 0.643 174 G HN 0.211 nan 8.290 nan 0.000 0.522 175 F N 1.336 121.328 119.950 0.070 0.000 2.399 175 F HA 0.530 5.188 4.527 0.219 0.000 0.342 175 F C 1.712 177.592 175.800 0.134 0.000 1.106 175 F CA 0.745 58.818 58.000 0.122 0.000 1.196 175 F CB 1.654 40.739 39.000 0.142 0.000 1.163 175 F HN 0.102 nan 8.300 nan 0.000 0.547 176 T N -3.182 111.565 114.554 0.322 0.000 2.986 176 T HA 0.209 4.690 4.350 0.218 0.000 0.264 176 T C 0.048 174.902 174.700 0.256 0.000 0.964 176 T CA 0.253 62.428 62.100 0.125 0.000 0.895 176 T CB -0.098 68.786 68.868 0.026 0.000 1.163 176 T HN 0.499 nan 8.240 nan 0.000 0.517 177 S N 0.237 116.172 115.700 0.392 0.000 2.619 177 S HA 0.784 5.385 4.470 0.218 0.000 0.280 177 S C -1.131 173.619 174.600 0.250 0.000 1.150 177 S CA -0.640 57.756 58.200 0.328 0.000 0.978 177 S CB 2.202 65.516 63.200 0.190 0.000 1.041 177 S HN 0.457 nan 8.310 nan 0.000 0.485 178 V N 1.708 121.708 119.914 0.143 0.000 3.159 178 V HA 0.942 5.192 4.120 0.218 0.000 0.308 178 V C -0.880 175.201 176.094 -0.022 0.000 1.190 178 V CA -0.446 61.823 62.300 -0.052 0.000 1.037 178 V CB 2.189 33.811 31.823 -0.336 0.000 1.060 178 V HN 1.540 nan 8.190 nan 0.000 0.437 179 A N 3.422 126.217 122.820 -0.042 0.000 2.304 179 A HA 0.820 5.271 4.320 0.218 0.000 0.323 179 A C -1.097 176.459 177.584 -0.047 0.000 1.195 179 A CA -0.479 51.548 52.037 -0.018 0.000 0.826 179 A CB 1.443 20.444 19.000 0.001 0.000 1.184 179 A HN 0.990 nan 8.150 nan 0.000 0.496 180 V N 4.067 123.962 119.914 -0.031 0.000 2.384 180 V HA 0.420 4.670 4.120 0.218 0.000 0.287 180 V C -0.389 175.648 176.094 -0.096 0.000 1.020 180 V CA -0.139 62.130 62.300 -0.053 0.000 0.850 180 V CB 1.163 33.002 31.823 0.028 0.000 0.987 180 V HN 0.732 nan 8.190 nan 0.000 0.436 181 I N 4.204 124.668 120.570 -0.177 0.000 2.418 181 I HA 0.753 5.054 4.170 0.218 0.000 0.287 181 I C 0.473 176.444 176.117 -0.245 0.000 1.008 181 I CA -0.258 60.903 61.300 -0.232 0.000 1.104 181 I CB 1.957 39.726 38.000 -0.385 0.000 1.264 181 I HN 0.728 nan 8.210 nan 0.000 0.438 182 G N 4.579 113.260 108.800 -0.199 0.000 2.620 182 G HA2 0.524 4.615 3.960 0.218 0.000 0.301 182 G HA3 0.524 4.615 3.960 0.218 0.000 0.301 182 G C -1.380 173.385 174.900 -0.226 0.000 1.347 182 G CA -0.571 44.399 45.100 -0.217 0.000 0.971 182 G HN 0.350 nan 8.290 nan 0.000 0.488 183 V N 1.073 120.808 119.914 -0.299 0.000 2.881 183 V HA 0.433 4.684 4.120 0.218 0.000 0.303 183 V C 1.546 177.446 176.094 -0.323 0.000 1.070 183 V CA 0.463 62.587 62.300 -0.292 0.000 1.074 183 V CB 1.593 33.218 31.823 -0.332 0.000 1.012 183 V HN 1.034 nan 8.190 nan 0.000 0.482 184 T N 1.211 115.628 114.554 -0.228 0.000 3.434 184 T HA 0.110 4.591 4.350 0.218 0.000 0.249 184 T C 0.536 175.108 174.700 -0.214 0.000 1.050 184 T CA 0.219 62.203 62.100 -0.192 0.000 0.952 184 T CB -1.217 67.582 68.868 -0.116 0.000 1.046 184 T HN 0.962 nan 8.240 nan 0.000 0.590 185 T N -0.419 113.922 114.554 -0.355 0.000 2.816 185 T HA 0.217 4.698 4.350 0.218 0.000 0.282 185 T C 1.153 175.661 174.700 -0.320 0.000 0.993 185 T CA -0.204 61.699 62.100 -0.328 0.000 0.994 185 T CB 0.967 69.541 68.868 -0.489 0.000 1.025 185 T HN 0.218 nan 8.240 nan 0.000 0.529 186 D N 0.225 120.546 120.400 -0.131 0.000 2.117 186 D HA -0.192 4.579 4.640 0.218 0.000 0.197 186 D C 2.018 178.297 176.300 -0.035 0.000 0.987 186 D CA 1.560 55.533 54.000 -0.046 0.000 0.829 186 D CB -0.755 40.077 40.800 0.053 0.000 0.961 186 D HN 0.863 nan 8.370 nan 0.000 0.460 187 W N 1.514 122.814 121.300 0.000 0.000 2.402 187 W HA 0.208 5.043 4.660 0.292 0.000 0.286 187 W C 1.899 178.427 176.519 0.015 0.000 1.221 187 W CA 0.667 58.016 57.345 0.006 0.000 1.257 187 W CB -1.305 28.163 29.460 0.012 0.000 1.120 187 W HN 0.060 nan 8.180 nan 0.000 0.551 188 G N 2.246 110.493 108.800 -0.922 0.000 2.404 188 G HA2 -0.190 3.900 3.960 0.218 0.000 0.215 188 G HA3 -0.190 3.900 3.960 0.218 0.000 0.215 188 G C 1.815 176.530 174.900 -0.308 0.000 1.174 188 G CA 1.376 45.986 45.100 -0.816 0.000 0.780 188 G HN 0.245 nan 8.290 nan 0.000 0.537 189 L N 1.418 122.495 121.223 -0.243 0.000 2.056 189 L HA -0.077 4.393 4.340 0.218 0.000 0.207 189 L C 3.361 180.210 176.870 -0.035 0.000 1.078 189 L CA 1.494 56.265 54.840 -0.115 0.000 0.749 189 L CB -0.469 41.530 42.059 -0.099 0.000 0.901 189 L HN 0.435 nan 8.230 nan 0.000 0.433 190 S N -0.520 115.173 115.700 -0.012 0.000 2.368 190 S HA -0.183 4.418 4.470 0.218 0.000 0.224 190 S C 2.168 176.816 174.600 0.079 0.000 1.029 190 S CA 1.228 59.449 58.200 0.035 0.000 0.988 190 S CB -0.637 62.590 63.200 0.045 0.000 0.838 190 S HN 0.525 nan 8.310 nan 0.000 0.462 191 S N 2.572 118.343 115.700 0.118 0.000 2.387 191 S HA 0.220 4.821 4.470 0.218 0.000 0.226 191 S C 2.120 176.830 174.600 0.184 0.000 1.026 191 S CA 0.667 58.974 58.200 0.177 0.000 0.972 191 S CB -0.917 62.444 63.200 0.267 0.000 0.814 191 S HN 0.783 nan 8.310 nan 0.000 0.477 192 A N 1.553 124.451 122.820 0.130 0.000 1.898 192 A HA -0.076 4.375 4.320 0.218 0.000 0.216 192 A C 2.322 180.000 177.584 0.156 0.000 1.181 192 A CA 1.769 53.895 52.037 0.147 0.000 0.620 192 A CB -0.965 18.062 19.000 0.045 0.000 0.819 192 A HN 0.550 nan 8.150 nan 0.000 0.442 193 Q N 0.105 119.959 119.800 0.090 0.000 2.079 193 Q HA -0.005 4.465 4.340 0.218 0.000 0.200 193 Q C 2.001 178.043 176.000 0.070 0.000 0.974 193 Q CA 2.252 58.096 55.803 0.068 0.000 0.840 193 Q CB -0.662 28.098 28.738 0.037 0.000 0.898 193 Q HN 0.520 nan 8.270 nan 0.000 0.430 194 A N -0.417 122.451 122.820 0.079 0.000 1.930 194 A HA -0.110 4.341 4.320 0.218 0.000 0.217 194 A C 2.007 179.615 177.584 0.040 0.000 1.175 194 A CA 1.291 53.360 52.037 0.054 0.000 0.627 194 A CB -0.951 18.087 19.000 0.063 0.000 0.815 194 A HN 0.569 nan 8.150 nan 0.000 0.443 195 F N 0.678 120.592 119.950 -0.059 0.000 2.084 195 F HA -0.141 4.519 4.527 0.221 0.000 0.296 195 F C 2.408 178.157 175.800 -0.085 0.000 1.111 195 F CA 1.869 59.781 58.000 -0.147 0.000 1.224 195 F CB -0.264 38.554 39.000 -0.302 0.000 0.991 195 F HN 0.089 nan 8.300 nan 0.000 0.471 196 R N 0.435 120.963 120.500 0.046 0.000 2.083 196 R HA -0.212 4.258 4.340 0.218 0.000 0.237 196 R C 2.393 178.655 176.300 -0.064 0.000 1.137 196 R CA 1.912 58.006 56.100 -0.010 0.000 0.951 196 R CB -0.585 29.775 30.300 0.100 0.000 0.851 196 R HN 0.307 nan 8.270 nan 0.000 0.434 197 K N 0.554 120.928 120.400 -0.042 0.000 2.032 197 K HA -0.143 4.308 4.320 0.218 0.000 0.209 197 K C 2.084 178.634 176.600 -0.083 0.000 1.048 197 K CA 1.511 57.772 56.287 -0.044 0.000 0.927 197 K CB -0.105 32.380 32.500 -0.024 0.000 0.712 197 K HN 0.177 nan 8.250 nan 0.000 0.441 198 A N 0.433 123.175 122.820 -0.130 0.000 1.930 198 A HA -0.145 4.305 4.320 0.218 0.000 0.217 198 A C 1.974 179.456 177.584 -0.169 0.000 1.175 198 A CA 1.160 53.108 52.037 -0.148 0.000 0.627 198 A CB -0.723 18.176 19.000 -0.168 0.000 0.815 198 A HN 0.467 nan 8.150 nan 0.000 0.443 199 F N 0.976 120.645 119.950 -0.469 0.000 2.102 199 F HA -0.120 4.539 4.527 0.220 0.000 0.298 199 F C 2.261 177.918 175.800 -0.239 0.000 1.105 199 F CA 2.098 59.831 58.000 -0.447 0.000 1.239 199 F CB -0.302 38.288 39.000 -0.683 0.000 0.991 199 F HN 0.362 nan 8.300 nan 0.000 0.474 200 E N -0.211 119.934 120.200 -0.092 0.000 2.150 200 E HA -0.212 4.269 4.350 0.218 0.000 0.193 200 E C 2.058 178.575 176.600 -0.138 0.000 0.985 200 E CA 1.080 57.413 56.400 -0.113 0.000 0.814 200 E CB -0.388 29.294 29.700 -0.030 0.000 0.752 200 E HN 0.353 nan 8.360 nan 0.000 0.466 201 L N 1.129 122.277 121.223 -0.124 0.000 2.131 201 L HA -0.121 4.350 4.340 0.218 0.000 0.210 201 L C 1.664 178.454 176.870 -0.132 0.000 1.092 201 L CA 1.659 56.436 54.840 -0.106 0.000 0.759 201 L CB 0.021 42.028 42.059 -0.086 0.000 0.903 201 L HN -0.131 nan 8.230 nan 0.000 0.435 202 R N -0.660 119.724 120.500 -0.194 0.000 2.334 202 R HA 0.295 4.765 4.340 0.218 0.000 0.220 202 R C 1.100 177.246 176.300 -0.257 0.000 0.917 202 R CA 0.576 56.550 56.100 -0.211 0.000 1.073 202 R CB -0.038 30.125 30.300 -0.229 0.000 1.056 202 R HN 0.528 nan 8.270 nan 0.000 0.506 203 G N -0.013 108.635 108.800 -0.253 0.000 2.175 203 G HA2 -0.230 3.861 3.960 0.218 0.000 0.244 203 G HA3 -0.230 3.861 3.960 0.218 0.000 0.244 203 G C 0.357 175.068 174.900 -0.316 0.000 0.982 203 G CA -0.265 44.698 45.100 -0.228 0.000 0.641 203 G HN 0.528 nan 8.290 nan 0.000 0.527 204 G N -0.393 108.054 108.800 -0.588 0.000 2.504 204 G HA2 0.804 4.895 3.960 0.218 0.000 0.288 204 G HA3 0.804 4.895 3.960 0.218 0.000 0.288 204 G C 0.015 174.782 174.900 -0.221 0.000 1.182 204 G CA 0.399 45.022 45.100 -0.795 0.000 0.894 204 G HN 1.542 nan 8.290 nan 0.000 0.521 205 A N -0.122 122.766 122.820 0.115 0.000 2.365 205 A HA 0.629 5.080 4.320 0.218 0.000 0.318 205 A C -0.657 177.115 177.584 0.314 0.000 1.091 205 A CA -0.527 51.623 52.037 0.189 0.000 0.763 205 A CB 1.992 21.054 19.000 0.103 0.000 1.248 205 A HN 0.884 nan 8.150 nan 0.000 0.442 206 V N 4.180 124.220 119.914 0.211 0.000 2.270 206 V HA 0.155 4.405 4.120 0.218 0.000 0.263 206 V C 1.258 177.410 176.094 0.097 0.000 1.066 206 V CA 0.184 62.573 62.300 0.147 0.000 0.857 206 V CB 0.548 32.445 31.823 0.124 0.000 1.099 206 V HN 0.979 nan 8.190 nan 0.000 0.476 207 V N 2.993 122.961 119.914 0.090 0.000 3.217 207 V HA 0.202 4.453 4.120 0.218 0.000 0.264 207 V C 0.559 176.682 176.094 0.049 0.000 1.135 207 V CA 0.569 62.909 62.300 0.066 0.000 1.142 207 V CB 0.184 32.049 31.823 0.069 0.000 0.754 207 V HN 0.432 nan 8.190 nan 0.000 0.484 208 V N 1.472 121.412 119.914 0.043 0.000 2.668 208 V HA 0.565 4.815 4.120 0.218 0.000 0.304 208 V C -1.329 174.776 176.094 0.019 0.000 1.071 208 V CA -0.457 61.860 62.300 0.028 0.000 0.894 208 V CB 1.813 33.652 31.823 0.026 0.000 1.008 208 V HN 0.530 nan 8.190 nan 0.000 0.425 209 N N 2.896 121.603 118.700 0.012 0.000 2.549 209 N HA 0.480 5.351 4.740 0.218 0.000 0.281 209 N C -1.299 174.202 175.510 -0.016 0.000 1.084 209 N CA -0.330 52.721 53.050 0.002 0.000 0.862 209 N CB 1.729 40.227 38.487 0.018 0.000 1.333 209 N HN 0.729 nan 8.380 nan 0.000 0.523 210 E N 1.560 121.736 120.200 -0.041 0.000 2.210 210 E HA 0.355 4.836 4.350 0.218 0.000 0.266 210 E C -1.216 175.338 176.600 -0.077 0.000 0.883 210 E CA -0.464 55.904 56.400 -0.052 0.000 0.761 210 E CB 0.912 30.577 29.700 -0.058 0.000 1.156 210 E HN 0.420 nan 8.360 nan 0.000 0.412 211 E N 2.866 123.026 120.200 -0.066 0.000 2.151 211 E HA 0.455 4.935 4.350 0.218 0.000 0.275 211 E C -0.700 175.853 176.600 -0.079 0.000 0.936 211 E CA -0.994 55.356 56.400 -0.083 0.000 0.777 211 E CB 1.729 31.387 29.700 -0.070 0.000 1.108 211 E HN 0.396 nan 8.360 nan 0.000 0.401 212 V N 0.221 120.077 119.914 -0.096 0.000 2.914 212 V HA 0.663 4.913 4.120 0.218 0.000 0.314 212 V C -2.662 173.385 176.094 -0.079 0.000 1.084 212 V CA -2.782 59.473 62.300 -0.074 0.000 0.963 212 V CB 1.841 33.629 31.823 -0.059 0.000 1.025 212 V HN 0.487 nan 8.190 nan 0.000 0.432 213 P HA 0.432 nan 4.420 nan 0.000 0.276 213 P C -2.915 174.362 177.300 -0.037 0.000 1.244 213 P CA -1.978 61.090 63.100 -0.052 0.000 0.801 213 P CB 0.314 31.991 31.700 -0.038 0.000 1.006 214 P HA 0.086 nan 4.420 nan 0.000 0.265 214 P C 1.041 178.349 177.300 0.014 0.000 1.193 214 P CA 1.275 64.373 63.100 -0.004 0.000 0.765 214 P CB -0.177 31.529 31.700 0.010 0.000 0.823 215 G N 1.926 110.747 108.800 0.036 0.000 2.176 215 G HA2 -0.283 3.808 3.960 0.218 0.000 0.253 215 G HA3 -0.283 3.808 3.960 0.218 0.000 0.253 215 G C 0.469 175.393 174.900 0.040 0.000 0.979 215 G CA 0.029 45.155 45.100 0.044 0.000 0.641 215 G HN 0.732 nan 8.290 nan 0.000 0.530 216 N N 0.217 118.937 118.700 0.034 0.000 2.356 216 N HA 0.276 5.147 4.740 0.218 0.000 0.252 216 N C 1.279 176.767 175.510 -0.037 0.000 1.241 216 N CA 0.407 53.453 53.050 -0.007 0.000 0.861 216 N CB 0.322 38.812 38.487 0.005 0.000 1.075 216 N HN 0.198 nan 8.380 nan 0.000 0.461 217 R N 1.542 121.890 120.500 -0.254 0.000 2.549 217 R HA 0.108 4.579 4.340 0.218 0.000 0.344 217 R C -0.394 175.261 176.300 -1.075 0.000 0.979 217 R CA -0.117 55.658 56.100 -0.542 0.000 1.140 217 R CB 0.029 30.210 30.300 -0.199 0.000 1.377 217 R HN 0.645 nan 8.270 nan 0.000 0.541 218 R N 0.286 120.298 120.500 -0.813 0.000 2.255 218 R HA 0.299 4.770 4.340 0.218 0.000 0.326 218 R C -0.515 175.461 176.300 -0.540 0.000 0.986 218 R CA -0.191 55.545 56.100 -0.605 0.000 0.847 218 R CB 0.291 30.440 30.300 -0.250 0.000 1.111 218 R HN -0.186 nan 8.270 nan 0.000 0.452 219 F N 0.406 120.418 119.950 0.103 0.000 2.784 219 F HA 0.228 4.886 4.527 0.217 0.000 0.323 219 F C 1.351 177.231 175.800 0.132 0.000 1.085 219 F CA -0.595 57.509 58.000 0.173 0.000 1.196 219 F CB 0.064 39.255 39.000 0.317 0.000 1.053 219 F HN 0.392 nan 8.300 nan 0.000 0.578 220 D N 1.346 121.862 120.400 0.194 0.000 2.133 220 D HA -0.185 4.586 4.640 0.218 0.000 0.195 220 D C 1.433 177.798 176.300 0.108 0.000 0.997 220 D CA 1.837 55.915 54.000 0.130 0.000 0.840 220 D CB -0.093 40.747 40.800 0.067 0.000 0.947 220 D HN 0.243 nan 8.370 nan 0.000 0.452 221 D N 0.233 120.684 120.400 0.085 0.000 2.097 221 D HA -0.109 4.662 4.640 0.218 0.000 0.197 221 D C 2.199 178.549 176.300 0.085 0.000 0.984 221 D CA 0.358 54.398 54.000 0.066 0.000 0.826 221 D CB -0.464 40.359 40.800 0.038 0.000 0.973 221 D HN 0.067 nan 8.370 nan 0.000 0.460 222 V N 1.100 121.085 119.914 0.117 0.000 2.490 222 V HA -0.185 4.066 4.120 0.218 0.000 0.250 222 V C 2.172 178.358 176.094 0.153 0.000 1.061 222 V CA 1.141 63.512 62.300 0.119 0.000 1.064 222 V CB -0.314 31.581 31.823 0.121 0.000 0.670 222 V HN 0.128 nan 8.190 nan 0.000 0.461 223 I N 0.013 120.700 120.570 0.194 0.000 2.353 223 I HA -0.133 4.167 4.170 0.218 0.000 0.248 223 I C 2.200 178.375 176.117 0.096 0.000 1.119 223 I CA 1.598 62.994 61.300 0.159 0.000 1.417 223 I CB -0.471 37.614 38.000 0.143 0.000 1.078 223 I HN 0.316 nan 8.210 nan 0.000 0.421 224 D N 0.652 121.101 120.400 0.082 0.000 2.117 224 D HA -0.220 4.551 4.640 0.218 0.000 0.198 224 D C 2.001 178.333 176.300 0.052 0.000 0.982 224 D CA 1.118 55.152 54.000 0.057 0.000 0.828 224 D CB -0.152 40.677 40.800 0.048 0.000 0.967 224 D HN 0.379 nan 8.370 nan 0.000 0.464 225 E N 0.214 120.448 120.200 0.057 0.000 2.110 225 E HA -0.126 4.355 4.350 0.218 0.000 0.193 225 E C 2.148 178.779 176.600 0.051 0.000 0.988 225 E CA 0.603 57.032 56.400 0.048 0.000 0.804 225 E CB -0.050 29.677 29.700 0.044 0.000 0.745 225 E HN 0.240 nan 8.360 nan 0.000 0.458 226 I N 0.746 121.354 120.570 0.064 0.000 2.315 226 I HA -0.212 4.088 4.170 0.218 0.000 0.248 226 I C 2.316 178.464 176.117 0.053 0.000 1.117 226 I CA 1.083 62.421 61.300 0.063 0.000 1.404 226 I CB -0.207 37.844 38.000 0.085 0.000 1.071 226 I HN 0.175 nan 8.210 nan 0.000 0.419 227 E N 0.723 120.953 120.200 0.050 0.000 2.077 227 E HA -0.224 4.257 4.350 0.218 0.000 0.193 227 E C 1.621 178.243 176.600 0.037 0.000 0.989 227 E CA 1.328 57.753 56.400 0.040 0.000 0.800 227 E CB 0.072 29.794 29.700 0.036 0.000 0.746 227 E HN 0.466 nan 8.360 nan 0.000 0.452 228 D N 0.289 120.711 120.400 0.037 0.000 2.137 228 D HA -0.102 4.668 4.640 0.218 0.000 0.202 228 D C 1.745 178.066 176.300 0.035 0.000 0.970 228 D CA 0.755 54.775 54.000 0.033 0.000 0.837 228 D CB -0.073 40.745 40.800 0.031 0.000 0.981 228 D HN 0.085 nan 8.370 nan 0.000 0.475 229 E N 0.503 120.727 120.200 0.039 0.000 2.285 229 E HA 0.082 4.562 4.350 0.218 0.000 0.194 229 E C 0.816 177.444 176.600 0.047 0.000 0.997 229 E CA 0.549 56.974 56.400 0.042 0.000 0.845 229 E CB -0.051 29.674 29.700 0.043 0.000 0.782 229 E HN 0.183 nan 8.360 nan 0.000 0.491 230 A N 2.037 124.886 122.820 0.048 0.000 2.667 230 A HA -0.145 4.306 4.320 0.218 0.000 0.298 230 A C -1.865 175.759 177.584 0.065 0.000 1.483 230 A CA 0.479 52.547 52.037 0.053 0.000 0.738 230 A CB -1.984 17.045 19.000 0.050 0.000 1.067 230 A HN 0.148 nan 8.150 nan 0.000 0.451 231 P HA 0.123 nan 4.420 nan 0.000 0.272 231 P C 0.745 178.099 177.300 0.090 0.000 1.240 231 P CA -0.005 63.140 63.100 0.075 0.000 0.791 231 P CB 0.448 32.179 31.700 0.051 0.000 0.978 232 Q N -0.114 119.766 119.800 0.134 0.000 2.269 232 Q HA 0.225 4.696 4.340 0.218 0.000 0.201 232 Q C 0.683 176.749 176.000 0.110 0.000 0.946 232 Q CA 0.761 56.691 55.803 0.212 0.000 0.877 232 Q CB 0.165 29.151 28.738 0.413 0.000 0.963 232 Q HN 0.608 nan 8.270 nan 0.000 0.472 233 A N 0.197 122.966 122.820 -0.084 0.000 2.581 233 A HA 0.693 5.143 4.320 0.218 0.000 0.290 233 A C -1.653 175.827 177.584 -0.173 0.000 1.119 233 A CA -0.737 51.138 52.037 -0.270 0.000 0.670 233 A CB 1.195 19.638 19.000 -0.929 0.000 1.280 233 A HN 0.126 nan 8.150 nan 0.000 0.425 234 I N 0.375 120.867 120.570 -0.129 0.000 2.545 234 I HA 0.397 4.697 4.170 0.218 0.000 0.292 234 I C -1.455 174.615 176.117 -0.079 0.000 1.040 234 I CA -0.520 60.737 61.300 -0.072 0.000 1.068 234 I CB 2.043 40.054 38.000 0.017 0.000 1.251 234 I HN 0.699 nan 8.210 nan 0.000 0.424 235 Y N 6.841 126.966 120.300 -0.290 0.000 2.328 235 Y HA 0.597 5.278 4.550 0.219 0.000 0.336 235 Y C -1.292 174.407 175.900 -0.335 0.000 0.960 235 Y CA -0.795 57.055 58.100 -0.417 0.000 1.134 235 Y CB 1.197 39.102 38.460 -0.924 0.000 1.166 235 Y HN 0.364 nan 8.280 nan 0.000 0.464 236 L N 7.031 127.716 121.223 -0.896 0.000 2.262 236 L HA 0.735 5.206 4.340 0.218 0.000 0.288 236 L C 0.163 176.575 176.870 -0.763 0.000 1.035 236 L CA -0.653 53.800 54.840 -0.645 0.000 0.820 236 L CB 0.860 42.720 42.059 -0.332 0.000 1.204 236 L HN 0.799 nan 8.230 nan 0.000 0.424 240 Y N 0.411 120.757 120.300 0.077 0.000 2.193 240 Y HA -0.194 4.439 4.550 0.138 0.000 0.285 240 Y C 1.982 178.044 175.900 0.271 0.000 1.166 240 Y CA 2.138 60.353 58.100 0.192 0.000 1.181 240 Y CB -0.516 38.084 38.460 0.234 0.000 0.976 240 Y HN 0.720 nan 8.280 nan 0.000 0.520 241 E N 0.365 120.463 120.200 -0.169 0.000 2.204 241 E HA -0.210 4.270 4.350 0.218 0.000 0.195 241 E C 0.719 177.393 176.600 0.124 0.000 0.990 241 E CA 1.644 58.068 56.400 0.041 0.000 0.821 241 E CB -0.414 29.220 29.700 -0.111 0.000 0.750 241 E HN 0.599 nan 8.360 nan 0.000 0.477 242 D N 0.898 121.361 120.400 0.105 0.000 2.323 242 D HA 0.157 4.928 4.640 0.218 0.000 0.218 242 D C 1.920 178.327 176.300 0.178 0.000 0.973 242 D CA 1.311 55.405 54.000 0.157 0.000 0.890 242 D CB -0.018 40.849 40.800 0.112 0.000 1.011 242 D HN 0.281 nan 8.370 nan 0.000 0.499 243 A N 1.327 124.267 122.820 0.200 0.000 1.930 243 A HA 0.020 4.471 4.320 0.218 0.000 0.217 243 A C 2.278 180.056 177.584 0.323 0.000 1.175 243 A CA 1.888 54.090 52.037 0.275 0.000 0.627 243 A CB -0.569 18.608 19.000 0.295 0.000 0.815 243 A HN 0.200 nan 8.150 nan 0.000 0.443 244 A N 0.570 123.600 122.820 0.350 0.000 1.865 244 A HA -0.090 4.361 4.320 0.218 0.000 0.217 244 A C 0.467 178.060 177.584 0.015 0.000 1.191 244 A CA 1.868 53.984 52.037 0.130 0.000 0.623 244 A CB -1.608 17.469 19.000 0.128 0.000 0.826 244 A HN 0.507 nan 8.150 nan 0.000 0.444 245 P HA -0.154 nan 4.420 nan 0.000 0.218 245 P C 1.577 178.718 177.300 -0.265 0.000 1.149 245 P CA 1.135 64.255 63.100 0.034 0.000 0.817 245 P CB -0.248 31.597 31.700 0.242 0.000 0.785 246 F N 1.431 120.957 119.950 -0.707 0.000 2.095 246 F HA -0.153 4.503 4.527 0.215 0.000 0.298 246 F C 2.155 177.623 175.800 -0.553 0.000 1.104 246 F CA 1.387 58.630 58.000 -1.262 0.000 1.232 246 F CB -1.242 37.225 39.000 -0.889 0.000 0.987 246 F HN -0.297 nan 8.300 nan 0.000 0.475 247 L N -0.054 120.836 121.223 -0.556 0.000 2.131 247 L HA -0.170 4.301 4.340 0.218 0.000 0.210 247 L C 2.659 179.289 176.870 -0.399 0.000 1.092 247 L CA 1.217 55.749 54.840 -0.514 0.000 0.759 247 L CB -0.608 41.332 42.059 -0.199 0.000 0.903 247 L HN 0.077 nan 8.230 nan 0.000 0.435 248 R N -0.167 120.160 120.500 -0.288 0.000 2.096 248 R HA -0.122 4.349 4.340 0.218 0.000 0.235 248 R C 2.441 178.630 176.300 -0.184 0.000 1.127 248 R CA 1.322 57.310 56.100 -0.187 0.000 0.968 248 R CB -0.411 29.826 30.300 -0.104 0.000 0.861 248 R HN 0.351 nan 8.270 nan 0.000 0.440 249 A N 1.101 123.784 122.820 -0.229 0.000 1.897 249 A HA -0.127 4.323 4.320 0.218 0.000 0.215 249 A C 2.061 179.512 177.584 -0.223 0.000 1.181 249 A CA 0.865 52.823 52.037 -0.131 0.000 0.620 249 A CB -0.443 18.587 19.000 0.050 0.000 0.821 249 A HN 0.231 nan 8.150 nan 0.000 0.443 250 L N -0.314 120.623 121.223 -0.478 0.000 1.989 250 L HA -0.152 4.319 4.340 0.218 0.000 0.211 250 L C 2.334 179.060 176.870 -0.240 0.000 1.071 250 L CA 1.925 56.505 54.840 -0.434 0.000 0.749 250 L CB -0.452 41.165 42.059 -0.736 0.000 0.890 250 L HN 0.213 nan 8.230 nan 0.000 0.431 251 R N -0.004 120.357 120.500 -0.232 0.000 2.148 251 R HA 0.070 4.541 4.340 0.218 0.000 0.227 251 R C 2.198 178.437 176.300 -0.101 0.000 1.103 251 R CA 1.121 57.134 56.100 -0.145 0.000 0.983 251 R CB -1.385 28.831 30.300 -0.139 0.000 0.874 251 R HN 0.539 nan 8.270 nan 0.000 0.451 252 A N 1.206 123.966 122.820 -0.100 0.000 1.972 252 A HA -0.116 4.335 4.320 0.218 0.000 0.219 252 A C 1.963 179.520 177.584 -0.044 0.000 1.169 252 A CA 1.009 53.009 52.037 -0.061 0.000 0.635 252 A CB -0.283 18.689 19.000 -0.046 0.000 0.810 252 A HN 0.194 nan 8.150 nan 0.000 0.446 253 R N -1.347 119.123 120.500 -0.049 0.000 2.313 253 R HA 0.161 4.632 4.340 0.218 0.000 0.199 253 R C 1.274 177.557 176.300 -0.027 0.000 0.958 253 R CA 0.540 56.623 56.100 -0.028 0.000 1.047 253 R CB -0.131 30.157 30.300 -0.019 0.000 0.955 253 R HN 0.701 nan 8.270 nan 0.000 0.481 254 G N 0.462 109.239 108.800 -0.038 0.000 2.175 254 G HA2 -0.296 3.794 3.960 0.218 0.000 0.244 254 G HA3 -0.296 3.794 3.960 0.218 0.000 0.244 254 G C 0.196 175.079 174.900 -0.028 0.000 0.982 254 G CA 0.298 45.380 45.100 -0.029 0.000 0.641 254 G HN 0.352 nan 8.290 nan 0.000 0.527 255 S N 0.353 116.030 115.700 -0.039 0.000 2.549 255 S HA 0.543 5.143 4.470 0.218 0.000 0.286 255 S C 1.307 175.889 174.600 -0.031 0.000 1.314 255 S CA 0.985 59.167 58.200 -0.030 0.000 1.062 255 S CB 0.990 64.165 63.200 -0.042 0.000 0.865 255 S HN 1.657 nan 8.310 nan 0.000 0.498 256 A N 5.573 128.389 122.820 -0.008 0.000 2.503 256 A HA 0.385 4.836 4.320 0.218 0.000 0.263 256 A C 0.452 178.046 177.584 0.017 0.000 1.258 256 A CA -0.418 51.618 52.037 -0.001 0.000 0.936 256 A CB -0.075 18.931 19.000 0.010 0.000 1.070 256 A HN 0.762 nan 8.150 nan 0.000 0.522 257 L N 2.166 123.400 121.223 0.018 0.000 2.485 257 L HA 0.184 4.654 4.340 0.218 0.000 0.275 257 L C -1.806 175.079 176.870 0.025 0.000 1.207 257 L CA -1.331 53.531 54.840 0.036 0.000 0.855 257 L CB 0.252 42.328 42.059 0.029 0.000 1.114 257 L HN 0.212 nan 8.230 nan 0.000 0.485 258 P HA 0.165 nan 4.420 nan 0.000 0.274 258 P C -0.947 176.348 177.300 -0.008 0.000 1.231 258 P CA -0.246 62.873 63.100 0.032 0.000 0.790 258 P CB 1.515 33.303 31.700 0.146 0.000 0.951 259 V N 3.026 122.910 119.914 -0.051 0.000 2.588 259 V HA 0.377 4.627 4.120 0.218 0.000 0.304 259 V C -0.608 175.413 176.094 -0.121 0.000 1.042 259 V CA -0.494 61.792 62.300 -0.023 0.000 0.877 259 V CB 1.406 33.233 31.823 0.008 0.000 0.996 259 V HN 0.469 nan 8.190 nan 0.000 0.425 260 Y N 1.686 121.879 120.300 -0.178 0.000 2.524 260 Y HA 0.874 5.553 4.550 0.216 0.000 0.344 260 Y C 0.668 176.427 175.900 -0.235 0.000 1.012 260 Y CA -0.399 57.590 58.100 -0.185 0.000 1.068 260 Y CB 2.691 41.018 38.460 -0.221 0.000 1.249 260 Y HN 0.806 nan 8.280 nan 0.000 0.468 261 G N -0.000 108.767 108.800 -0.055 0.000 2.649 261 G HA2 0.377 4.467 3.960 0.218 0.000 0.290 261 G HA3 0.377 4.467 3.960 0.218 0.000 0.290 261 G C -1.440 173.386 174.900 -0.124 0.000 1.426 261 G CA -0.920 43.971 45.100 -0.347 0.000 0.794 261 G HN 0.550 nan 8.290 nan 0.000 0.483 262 S N -1.006 114.579 115.700 -0.191 0.000 2.576 262 S HA 0.254 4.854 4.470 0.218 0.000 0.272 262 S C 2.010 176.630 174.600 0.034 0.000 1.352 262 S CA 0.670 58.897 58.200 0.044 0.000 1.021 262 S CB 0.690 63.972 63.200 0.135 0.000 0.887 262 S HN 1.544 nan 8.310 nan 0.000 0.542 263 S N 2.935 118.672 115.700 0.062 0.000 2.469 263 S HA -0.033 4.568 4.470 0.218 0.000 0.238 263 S C 1.792 176.388 174.600 -0.007 0.000 0.998 263 S CA 0.689 58.898 58.200 0.015 0.000 0.957 263 S CB -0.730 62.480 63.200 0.016 0.000 0.764 263 S HN 0.953 nan 8.310 nan 0.000 0.514 264 A N 1.444 124.228 122.820 -0.059 0.000 2.172 264 A HA 0.263 4.714 4.320 0.218 0.000 0.216 264 A C 2.008 179.615 177.584 0.037 0.000 1.154 264 A CA 0.696 52.672 52.037 -0.102 0.000 0.701 264 A CB -0.654 18.170 19.000 -0.294 0.000 0.789 264 A HN 0.594 nan 8.150 nan 0.000 0.465 265 L N -2.153 119.040 121.223 -0.050 0.000 2.492 265 L HA 0.048 4.519 4.340 0.218 0.000 0.223 265 L C 0.812 177.606 176.870 -0.127 0.000 1.132 265 L CA -0.090 54.602 54.840 -0.247 0.000 0.850 265 L CB -0.285 41.392 42.059 -0.636 0.000 0.966 265 L HN 0.453 nan 8.230 nan 0.000 0.454 266 Y N 1.710 121.890 120.300 -0.200 0.000 2.680 266 Y HA 0.253 4.917 4.550 0.191 0.000 0.356 266 Y C 0.228 175.996 175.900 -0.220 0.000 1.122 266 Y CA -0.291 57.587 58.100 -0.369 0.000 1.509 266 Y CB 0.135 38.358 38.460 -0.396 0.000 1.245 266 Y HN -0.041 nan 8.280 nan 0.000 0.513 267 S N 6.827 122.295 115.700 -0.386 0.000 2.580 267 S HA 0.309 4.910 4.470 0.218 0.000 0.281 267 S C -2.374 172.198 174.600 -0.047 0.000 1.129 267 S CA -1.046 56.925 58.200 -0.383 0.000 0.862 267 S CB 1.487 64.292 63.200 -0.659 0.000 1.090 267 S HN 0.319 nan 8.310 nan 0.000 0.451 268 P HA -0.075 nan 4.420 nan 0.000 0.220 268 P C 0.822 178.098 177.300 -0.040 0.000 1.148 268 P CA 1.018 64.128 63.100 0.017 0.000 0.803 268 P CB 0.005 31.686 31.700 -0.032 0.000 0.782 269 K N -1.292 119.011 120.400 -0.162 0.000 2.209 269 K HA -0.129 4.322 4.320 0.218 0.000 0.204 269 K C 1.993 178.592 176.600 -0.003 0.000 1.048 269 K CA 0.866 57.066 56.287 -0.145 0.000 0.940 269 K CB -0.631 31.691 32.500 -0.297 0.000 0.729 269 K HN 0.065 nan 8.250 nan 0.000 0.451 270 F N 1.854 121.721 119.950 -0.138 0.000 2.126 270 F HA -0.156 4.506 4.527 0.225 0.000 0.299 270 F C 1.706 177.511 175.800 0.008 0.000 1.096 270 F CA 1.247 59.285 58.000 0.064 0.000 1.255 270 F CB -0.108 39.019 39.000 0.211 0.000 0.997 270 F HN -0.112 nan 8.300 nan 0.000 0.479 271 I N -0.323 120.178 120.570 -0.116 0.000 2.333 271 I HA -0.206 4.094 4.170 0.218 0.000 0.246 271 I C 1.925 177.935 176.117 -0.179 0.000 1.106 271 I CA 1.028 62.166 61.300 -0.270 0.000 1.411 271 I CB -0.560 37.276 38.000 -0.274 0.000 1.082 271 I HN -0.016 nan 8.210 nan 0.000 0.420 272 D N 1.097 121.438 120.400 -0.099 0.000 2.178 272 D HA -0.121 4.650 4.640 0.218 0.000 0.201 272 D C 2.297 178.567 176.300 -0.051 0.000 0.980 272 D CA 1.327 55.289 54.000 -0.065 0.000 0.842 272 D CB -0.058 40.722 40.800 -0.033 0.000 0.948 272 D HN 0.338 nan 8.370 nan 0.000 0.472 273 L N -0.161 121.042 121.223 -0.033 0.000 2.209 273 L HA 0.105 4.576 4.340 0.218 0.000 0.207 273 L C 2.394 179.222 176.870 -0.070 0.000 1.094 273 L CA 0.997 55.837 54.840 -0.001 0.000 0.790 273 L CB -0.117 42.005 42.059 0.105 0.000 0.932 273 L HN 0.039 nan 8.230 nan 0.000 0.447 274 G N -1.130 107.555 108.800 -0.191 0.000 2.719 274 G HA2 0.331 4.422 3.960 0.218 0.000 0.211 274 G HA3 0.331 4.422 3.960 0.218 0.000 0.211 274 G C 1.052 175.815 174.900 -0.228 0.000 1.140 274 G CA 0.543 45.486 45.100 -0.261 0.000 0.790 274 G HN 0.447 nan 8.290 nan 0.000 0.529 275 G N 1.057 109.729 108.800 -0.214 0.000 2.594 275 G HA2 -0.286 3.805 3.960 0.218 0.000 0.297 275 G HA3 -0.286 3.805 3.960 0.218 0.000 0.297 275 G C -0.689 174.104 174.900 -0.179 0.000 1.273 275 G CA 0.540 45.540 45.100 -0.168 0.000 0.974 275 G HN 0.235 nan 8.290 nan 0.000 0.552 276 P HA -0.053 nan 4.420 nan 0.000 0.217 276 P C 2.142 179.360 177.300 -0.137 0.000 1.148 276 P CA 3.042 66.070 63.100 -0.120 0.000 0.834 276 P CB -0.319 31.327 31.700 -0.090 0.000 0.783 277 A N -0.601 122.125 122.820 -0.157 0.000 2.070 277 A HA -0.123 4.328 4.320 0.218 0.000 0.220 277 A C 1.951 179.417 177.584 -0.197 0.000 1.159 277 A CA 1.857 53.792 52.037 -0.169 0.000 0.656 277 A CB -1.421 17.472 19.000 -0.179 0.000 0.800 277 A HN 0.258 nan 8.150 nan 0.000 0.453 278 V N -3.294 116.459 119.914 -0.267 0.000 3.647 278 V HA 0.168 4.419 4.120 0.218 0.000 0.279 278 V C 0.082 176.076 176.094 -0.166 0.000 1.314 278 V CA -0.351 61.767 62.300 -0.304 0.000 1.125 278 V CB -0.517 30.836 31.823 -0.784 0.000 0.907 278 V HN 0.273 nan 8.190 nan 0.000 0.434 279 E N 1.897 122.011 120.200 -0.143 0.000 2.415 279 E HA 0.340 4.820 4.350 0.218 0.000 0.263 279 E C 1.372 177.939 176.600 -0.055 0.000 0.995 279 E CA 1.247 57.590 56.400 -0.096 0.000 0.915 279 E CB 0.902 30.550 29.700 -0.086 0.000 0.951 279 E HN 0.674 nan 8.360 nan 0.000 0.449 280 G N 1.996 110.778 108.800 -0.030 0.000 2.217 280 G HA2 -0.292 3.799 3.960 0.218 0.000 0.246 280 G HA3 -0.292 3.799 3.960 0.218 0.000 0.246 280 G C 0.429 175.308 174.900 -0.035 0.000 0.990 280 G CA 0.162 45.248 45.100 -0.023 0.000 0.627 280 G HN 0.429 nan 8.290 nan 0.000 0.522 281 V N 1.638 121.562 119.914 0.016 0.000 2.655 281 V HA 0.405 4.656 4.120 0.218 0.000 0.300 281 V C 1.079 177.185 176.094 0.019 0.000 1.044 281 V CA 0.387 62.711 62.300 0.040 0.000 1.095 281 V CB 1.036 33.015 31.823 0.260 0.000 0.952 281 V HN 0.442 nan 8.190 nan 0.000 0.485 282 R N 4.205 124.600 120.500 -0.176 0.000 2.664 282 R HA 0.865 5.336 4.340 0.218 0.000 0.286 282 R C -1.217 175.102 176.300 0.032 0.000 0.967 282 R CA -0.691 55.323 56.100 -0.143 0.000 0.933 282 R CB 1.761 31.645 30.300 -0.692 0.000 1.146 282 R HN 0.617 nan 8.270 nan 0.000 0.468 283 L N -1.431 119.999 121.223 0.346 0.000 2.710 283 L HA 0.869 5.339 4.340 0.218 0.000 0.260 283 L C -1.565 175.581 176.870 0.459 0.000 0.993 283 L CA -1.090 53.983 54.840 0.389 0.000 0.877 283 L CB 1.526 43.686 42.059 0.168 0.000 1.461 283 L HN 0.640 nan 8.230 nan 0.000 0.413 284 A N 0.126 123.170 122.820 0.373 0.000 2.355 284 A HA 0.960 5.411 4.320 0.218 0.000 0.324 284 A C -0.429 177.160 177.584 0.008 0.000 1.117 284 A CA -0.131 51.982 52.037 0.126 0.000 0.785 284 A CB 1.712 20.786 19.000 0.124 0.000 1.254 284 A HN 1.110 nan 8.150 nan 0.000 0.453 285 T N -0.515 113.969 114.554 -0.116 0.000 2.868 285 T HA 0.568 5.049 4.350 0.218 0.000 0.306 285 T C 0.903 175.545 174.700 -0.097 0.000 1.224 285 T CA 0.441 62.449 62.100 -0.153 0.000 1.012 285 T CB 1.466 70.062 68.868 -0.453 0.000 1.221 285 T HN 1.387 nan 8.240 nan 0.000 0.499 286 A N 2.379 125.196 122.820 -0.004 0.000 1.835 286 A HA 0.307 4.758 4.320 0.218 0.000 0.213 286 A C 0.563 178.172 177.584 0.041 0.000 1.210 286 A CA 0.709 52.773 52.037 0.045 0.000 0.605 286 A CB -0.538 18.536 19.000 0.124 0.000 0.860 286 A HN 0.659 nan 8.150 nan 0.000 0.447 287 F N 0.983 120.862 119.950 -0.119 0.000 2.411 287 F HA 0.520 5.152 4.527 0.175 0.000 0.355 287 F C -0.585 175.158 175.800 -0.096 0.000 1.117 287 F CA -1.402 56.539 58.000 -0.099 0.000 1.139 287 F CB 1.243 40.192 39.000 -0.084 0.000 1.120 287 F HN -0.075 nan 8.300 nan 0.000 0.493 288 V N 8.997 128.550 119.914 -0.601 0.000 2.350 288 V HA 0.127 4.377 4.120 0.218 0.000 0.285 288 V C 0.725 176.404 176.094 -0.692 0.000 1.014 288 V CA -0.600 61.369 62.300 -0.552 0.000 0.831 288 V CB 0.959 32.604 31.823 -0.297 0.000 1.000 288 V HN 0.925 nan 8.190 nan 0.000 0.433 289 L N 5.126 126.002 121.223 -0.579 0.000 2.017 289 L HA 0.078 4.549 4.340 0.218 0.000 0.208 289 L C 2.031 178.814 176.870 -0.146 0.000 1.073 289 L CA 2.439 57.033 54.840 -0.410 0.000 0.745 289 L CB -0.377 41.585 42.059 -0.160 0.000 0.894 289 L HN 0.758 nan 8.230 nan 0.000 0.432 290 G N -0.863 107.913 108.800 -0.039 0.000 3.474 290 G HA2 0.427 4.518 3.960 0.218 0.000 0.269 290 G HA3 0.427 4.518 3.960 0.218 0.000 0.269 290 G C 0.368 175.268 174.900 0.000 0.000 1.339 290 G CA 0.240 45.347 45.100 0.011 0.000 1.258 290 G HN 0.577 nan 8.290 nan 0.000 0.560 291 A N -0.236 122.558 122.820 -0.042 0.000 2.386 291 A HA 0.592 5.043 4.320 0.218 0.000 0.246 291 A C 1.333 178.918 177.584 0.002 0.000 1.089 291 A CA 0.396 52.416 52.037 -0.029 0.000 0.790 291 A CB 0.882 19.855 19.000 -0.045 0.000 1.042 291 A HN 0.361 nan 8.150 nan 0.000 0.497 292 S N -1.127 114.577 115.700 0.006 0.000 2.632 292 S HA 0.059 4.660 4.470 0.218 0.000 0.237 292 S C 0.286 174.896 174.600 0.016 0.000 1.037 292 S CA -0.010 58.198 58.200 0.014 0.000 1.009 292 S CB -0.133 63.075 63.200 0.013 0.000 0.974 292 S HN 0.833 nan 8.310 nan 0.000 0.544 293 D N 2.725 123.133 120.400 0.013 0.000 2.363 293 D HA 0.118 4.888 4.640 0.218 0.000 0.263 293 D C -1.617 174.702 176.300 0.031 0.000 1.258 293 D CA -1.409 52.600 54.000 0.015 0.000 0.907 293 D CB 1.451 42.256 40.800 0.009 0.000 1.107 293 D HN 0.098 nan 8.370 nan 0.000 0.495 294 P HA -0.232 nan 4.420 nan 0.000 0.220 294 P C 1.551 178.887 177.300 0.060 0.000 1.155 294 P CA 0.829 63.953 63.100 0.039 0.000 0.880 294 P CB 0.309 32.025 31.700 0.026 0.000 0.790 295 V N -1.089 118.857 119.914 0.054 0.000 2.343 295 V HA -0.193 4.057 4.120 0.218 0.000 0.247 295 V C 2.388 178.565 176.094 0.138 0.000 1.051 295 V CA 1.778 64.123 62.300 0.075 0.000 1.036 295 V CB -1.083 30.759 31.823 0.031 0.000 0.654 295 V HN -0.000 nan 8.190 nan 0.000 0.451 296 V N -0.398 119.596 119.914 0.135 0.000 2.283 296 V HA -0.153 4.097 4.120 0.218 0.000 0.243 296 V C 2.393 178.630 176.094 0.238 0.000 1.039 296 V CA 1.659 64.088 62.300 0.216 0.000 1.016 296 V CB -0.404 31.510 31.823 0.152 0.000 0.650 296 V HN 0.396 nan 8.190 nan 0.000 0.449 297 V N 0.268 120.265 119.914 0.138 0.000 2.594 297 V HA -0.228 4.022 4.120 0.218 0.000 0.253 297 V C 2.538 178.693 176.094 0.103 0.000 1.069 297 V CA 2.024 64.385 62.300 0.102 0.000 1.082 297 V CB -0.680 31.178 31.823 0.059 0.000 0.680 297 V HN 0.590 nan 8.190 nan 0.000 0.469 298 E N 0.445 120.721 120.200 0.126 0.000 2.110 298 E HA -0.234 4.247 4.350 0.218 0.000 0.193 298 E C 1.859 178.547 176.600 0.146 0.000 0.988 298 E CA 1.517 57.989 56.400 0.121 0.000 0.804 298 E CB -0.392 29.387 29.700 0.131 0.000 0.745 298 E HN 0.576 nan 8.360 nan 0.000 0.458 299 F N -0.095 119.879 119.950 0.039 0.000 2.128 299 F HA -0.082 4.567 4.527 0.204 0.000 0.295 299 F C 1.929 177.737 175.800 0.013 0.000 1.100 299 F CA 1.199 59.159 58.000 -0.067 0.000 1.260 299 F CB -0.635 38.246 39.000 -0.198 0.000 1.009 299 F HN -0.071 nan 8.300 nan 0.000 0.476 300 V N -0.131 119.689 119.914 -0.157 0.000 2.287 300 V HA -0.315 3.936 4.120 0.218 0.000 0.248 300 V C 2.746 178.764 176.094 -0.128 0.000 1.053 300 V CA 2.137 64.313 62.300 -0.207 0.000 1.027 300 V CB -1.307 30.537 31.823 0.036 0.000 0.646 300 V HN 0.556 nan 8.190 nan 0.000 0.447 301 S N -0.248 115.425 115.700 -0.046 0.000 2.348 301 S HA -0.180 4.421 4.470 0.218 0.000 0.221 301 S C 2.162 176.739 174.600 -0.038 0.000 1.033 301 S CA 1.659 59.847 58.200 -0.021 0.000 1.010 301 S CB -0.400 62.803 63.200 0.006 0.000 0.891 301 S HN 0.612 nan 8.310 nan 0.000 0.442 302 A N -0.049 122.747 122.820 -0.040 0.000 1.908 302 A HA -0.091 4.359 4.320 0.218 0.000 0.218 302 A C 2.059 179.589 177.584 -0.090 0.000 1.181 302 A CA 1.802 53.814 52.037 -0.042 0.000 0.627 302 A CB -1.253 17.760 19.000 0.022 0.000 0.818 302 A HN 0.757 nan 8.150 nan 0.000 0.445 303 Y N 0.634 120.775 120.300 -0.265 0.000 2.145 303 Y HA -0.198 4.492 4.550 0.233 0.000 0.286 303 Y C 2.439 178.299 175.900 -0.067 0.000 1.145 303 Y CA 2.274 60.264 58.100 -0.184 0.000 1.148 303 Y CB -0.137 38.008 38.460 -0.525 0.000 0.981 303 Y HN 0.468 nan 8.280 nan 0.000 0.507 304 E N -1.164 119.104 120.200 0.113 0.000 2.110 304 E HA -0.179 4.302 4.350 0.218 0.000 0.193 304 E C 2.063 178.649 176.600 -0.024 0.000 0.988 304 E CA 1.673 58.123 56.400 0.083 0.000 0.804 304 E CB -0.260 29.476 29.700 0.060 0.000 0.745 304 E HN 0.420 nan 8.360 nan 0.000 0.458 305 T N 1.609 116.122 114.554 -0.069 0.000 2.708 305 T HA -0.138 4.343 4.350 0.218 0.000 0.266 305 T C 1.820 176.412 174.700 -0.179 0.000 1.037 305 T CA 0.922 62.964 62.100 -0.097 0.000 1.146 305 T CB -0.166 68.651 68.868 -0.084 0.000 0.865 305 T HN 0.028 nan 8.240 nan 0.000 0.435 306 L N -0.225 120.805 121.223 -0.322 0.000 2.131 306 L HA 0.118 4.588 4.340 0.218 0.000 0.206 306 L C 1.381 177.847 176.870 -0.674 0.000 1.087 306 L CA 1.646 56.149 54.840 -0.562 0.000 0.767 306 L CB -0.431 41.119 42.059 -0.849 0.000 0.917 306 L HN 0.258 nan 8.230 nan 0.000 0.441 307 Y N -0.430 119.719 120.300 -0.250 0.000 2.444 307 Y HA 0.474 5.157 4.550 0.221 0.000 0.249 307 Y C 1.795 177.625 175.900 -0.116 0.000 1.134 307 Y CA -0.225 57.730 58.100 -0.242 0.000 1.261 307 Y CB -0.288 37.879 38.460 -0.489 0.000 1.143 307 Y HN 0.167 nan 8.280 nan 0.000 0.523 308 G N 0.642 109.453 108.800 0.018 0.000 2.225 308 G HA2 -0.050 4.041 3.960 0.218 0.000 0.267 308 G HA3 -0.050 4.041 3.960 0.218 0.000 0.267 308 G C 0.099 175.044 174.900 0.076 0.000 1.024 308 G CA 0.378 45.498 45.100 0.034 0.000 0.784 308 G HN 0.739 nan 8.290 nan 0.000 0.507 309 A N -1.124 121.779 122.820 0.139 0.000 2.606 309 A HA 0.829 5.280 4.320 0.218 0.000 0.293 309 A C -0.129 177.594 177.584 0.232 0.000 1.082 309 A CA -0.358 51.776 52.037 0.162 0.000 0.685 309 A CB 0.905 20.003 19.000 0.162 0.000 1.284 309 A HN 1.707 nan 8.150 nan 0.000 0.408 310 I N 0.274 120.935 120.570 0.153 0.000 2.556 310 I HA 0.492 4.792 4.170 0.218 0.000 0.284 310 I C -2.121 174.046 176.117 0.082 0.000 1.114 310 I CA -1.485 59.886 61.300 0.118 0.000 1.418 310 I CB -0.194 37.854 38.000 0.079 0.000 1.394 310 I HN 0.351 nan 8.210 nan 0.000 0.552 311 P HA 0.157 nan 4.420 nan 0.000 0.275 311 P C -0.262 177.037 177.300 -0.002 0.000 1.227 311 P CA -0.200 62.635 63.100 -0.441 0.000 0.781 311 P CB 0.783 31.914 31.700 -0.948 0.000 0.906 312 T N -0.504 114.067 114.554 0.029 0.000 2.849 312 T HA 0.261 4.742 4.350 0.218 0.000 0.276 312 T C 1.536 176.312 174.700 0.126 0.000 0.971 312 T CA -0.665 61.552 62.100 0.196 0.000 0.949 312 T CB 0.235 69.289 68.868 0.310 0.000 1.093 312 T HN 0.287 nan 8.240 nan 0.000 0.545 313 L N -1.310 120.012 121.223 0.164 0.000 2.141 313 L HA 0.188 4.658 4.340 0.218 0.000 0.209 313 L C 2.095 178.967 176.870 0.004 0.000 1.094 313 L CA 1.329 56.192 54.840 0.038 0.000 0.763 313 L CB -1.436 40.626 42.059 0.005 0.000 0.908 313 L HN 0.573 nan 8.230 nan 0.000 0.437 314 F N 1.073 121.208 119.950 0.308 0.000 2.146 314 F HA 0.051 4.678 4.527 0.166 0.000 0.298 314 F C 2.702 178.762 175.800 0.432 0.000 1.096 314 F CA 1.214 59.475 58.000 0.436 0.000 1.275 314 F CB -1.093 38.189 39.000 0.470 0.000 1.008 314 F HN 0.202 nan 8.300 nan 0.000 0.480 315 A N 0.148 123.213 122.820 0.408 0.000 1.902 315 A HA -0.056 4.395 4.320 0.218 0.000 0.217 315 A C 2.416 180.062 177.584 0.103 0.000 1.181 315 A CA 1.733 53.941 52.037 0.284 0.000 0.623 315 A CB -1.263 17.760 19.000 0.038 0.000 0.818 315 A HN 0.302 nan 8.150 nan 0.000 0.443 316 A N -1.177 121.511 122.820 -0.221 0.000 1.902 316 A HA -0.182 4.269 4.320 0.218 0.000 0.217 316 A C 2.054 179.397 177.584 -0.402 0.000 1.181 316 A CA 1.515 53.171 52.037 -0.635 0.000 0.623 316 A CB -0.910 17.241 19.000 -1.415 0.000 0.818 316 A HN 0.667 nan 8.150 nan 0.000 0.443 317 H N -0.818 118.168 119.070 -0.140 0.000 2.423 317 H HA -0.073 4.601 4.556 0.197 0.000 0.297 317 H C 2.407 177.681 175.328 -0.091 0.000 1.075 317 H CA 1.225 57.224 56.048 -0.083 0.000 1.342 317 H CB -0.366 29.378 29.762 -0.030 0.000 1.395 317 H HN 0.531 nan 8.280 nan 0.000 0.530 318 G N -0.114 108.726 108.800 0.066 0.000 2.408 318 G HA2 -0.283 3.807 3.960 0.218 0.000 0.217 318 G HA3 -0.283 3.807 3.960 0.218 0.000 0.217 318 G C 1.633 176.551 174.900 0.030 0.000 1.150 318 G CA 0.369 45.421 45.100 -0.080 0.000 0.776 318 G HN 0.371 nan 8.290 nan 0.000 0.542 319 Y N 1.837 122.077 120.300 -0.100 0.000 2.114 319 Y HA -0.099 4.581 4.550 0.216 0.000 0.284 319 Y C 2.380 178.178 175.900 -0.170 0.000 1.143 319 Y CA 1.903 59.914 58.100 -0.149 0.000 1.135 319 Y CB -0.131 38.024 38.460 -0.508 0.000 0.980 319 Y HN 0.171 nan 8.280 nan 0.000 0.499 320 D N -0.171 120.123 120.400 -0.177 0.000 2.144 320 D HA -0.129 4.641 4.640 0.218 0.000 0.200 320 D C 2.264 178.374 176.300 -0.316 0.000 0.978 320 D CA 1.303 55.178 54.000 -0.207 0.000 0.833 320 D CB -0.556 40.180 40.800 -0.107 0.000 0.961 320 D HN 0.456 nan 8.370 nan 0.000 0.470 321 A N 0.468 123.150 122.820 -0.230 0.000 1.883 321 A HA -0.166 4.285 4.320 0.218 0.000 0.217 321 A C 2.512 179.903 177.584 -0.321 0.000 1.186 321 A CA 1.454 53.340 52.037 -0.252 0.000 0.624 321 A CB -0.850 18.012 19.000 -0.230 0.000 0.822 321 A HN 0.148 nan 8.150 nan 0.000 0.444 322 V N -0.058 119.686 119.914 -0.283 0.000 2.295 322 V HA -0.191 4.060 4.120 0.218 0.000 0.246 322 V C 2.823 178.704 176.094 -0.354 0.000 1.049 322 V CA 2.036 64.166 62.300 -0.283 0.000 1.024 322 V CB -1.495 30.242 31.823 -0.144 0.000 0.648 322 V HN 0.631 nan 8.190 nan 0.000 0.447 323 G N -0.339 108.233 108.800 -0.379 0.000 2.418 323 G HA2 -0.113 3.977 3.960 0.218 0.000 0.217 323 G HA3 -0.113 3.977 3.960 0.218 0.000 0.217 323 G C 0.886 175.538 174.900 -0.413 0.000 1.158 323 G CA 0.378 45.293 45.100 -0.308 0.000 0.771 323 G HN 0.435 nan 8.290 nan 0.000 0.545 327 A N 0.785 123.462 122.820 -0.238 0.000 1.902 327 A HA -0.021 4.430 4.320 0.218 0.000 0.217 327 A C 2.300 179.846 177.584 -0.062 0.000 1.181 327 A CA 2.256 54.277 52.037 -0.027 0.000 0.623 327 A CB -0.499 18.527 19.000 0.043 0.000 0.818 327 A HN 0.424 nan 8.150 nan 0.000 0.443 328 A N -0.551 122.177 122.820 -0.152 0.000 1.902 328 A HA 0.004 4.455 4.320 0.218 0.000 0.217 328 A C 2.215 179.737 177.584 -0.103 0.000 1.181 328 A CA 1.773 53.723 52.037 -0.144 0.000 0.623 328 A CB -0.919 17.954 19.000 -0.212 0.000 0.818 328 A HN 0.403 nan 8.150 nan 0.000 0.443 329 V N 0.029 119.869 119.914 -0.123 0.000 2.343 329 V HA -0.182 4.069 4.120 0.218 0.000 0.247 329 V C 2.819 178.924 176.094 0.018 0.000 1.051 329 V CA 1.875 64.132 62.300 -0.071 0.000 1.036 329 V CB -1.531 30.226 31.823 -0.109 0.000 0.654 329 V HN 0.610 nan 8.190 nan 0.000 0.451 330 G N -0.088 108.763 108.800 0.085 0.000 2.440 330 G HA2 -0.256 3.835 3.960 0.218 0.000 0.218 330 G HA3 -0.256 3.835 3.960 0.218 0.000 0.218 330 G C 1.766 176.703 174.900 0.061 0.000 1.154 330 G CA 0.760 45.954 45.100 0.157 0.000 0.767 330 G HN 0.445 nan 8.290 nan 0.000 0.552 331 R N 0.329 120.843 120.500 0.023 0.000 2.115 331 R HA 0.121 4.592 4.340 0.218 0.000 0.226 331 R C 2.975 179.271 176.300 -0.006 0.000 1.100 331 R CA 0.916 57.016 56.100 0.001 0.000 0.980 331 R CB -0.280 30.008 30.300 -0.019 0.000 0.875 331 R HN 0.354 nan 8.270 nan 0.000 0.445 332 A N 0.949 123.762 122.820 -0.013 0.000 1.969 332 A HA 0.145 4.596 4.320 0.218 0.000 0.218 332 A C 1.108 178.692 177.584 -0.000 0.000 1.169 332 A CA 1.204 53.233 52.037 -0.013 0.000 0.635 332 A CB -0.461 18.524 19.000 -0.024 0.000 0.810 332 A HN 0.483 nan 8.150 nan 0.000 0.445 333 G N -2.157 106.650 108.800 0.011 0.000 2.757 333 G HA2 -0.103 3.988 3.960 0.218 0.000 0.638 333 G HA3 -0.103 3.988 3.960 0.218 0.000 0.638 333 G C -1.501 173.409 174.900 0.018 0.000 1.344 333 G CA -0.273 44.837 45.100 0.016 0.000 0.855 333 G HN 0.076 nan 8.290 nan 0.000 0.537 334 P HA 0.007 nan 4.420 nan 0.000 0.218 334 P C 1.172 178.479 177.300 0.011 0.000 1.148 334 P CA 1.677 64.787 63.100 0.016 0.000 0.822 334 P CB 0.132 31.839 31.700 0.011 0.000 0.784 335 E N -0.430 119.775 120.200 0.009 0.000 2.368 335 E HA 0.074 4.555 4.350 0.218 0.000 0.188 335 E C -0.080 176.525 176.600 0.007 0.000 1.061 335 E CA -0.429 55.976 56.400 0.008 0.000 0.933 335 E CB -0.060 29.645 29.700 0.007 0.000 1.091 335 E HN -0.046 nan 8.360 nan 0.000 0.458 336 V N 1.584 121.501 119.914 0.005 0.000 2.788 336 V HA -0.009 4.242 4.120 0.218 0.000 0.307 336 V C 0.210 176.307 176.094 0.006 0.000 1.069 336 V CA 0.799 63.099 62.300 0.002 0.000 1.173 336 V CB 0.979 32.797 31.823 -0.008 0.000 0.925 336 V HN 0.368 nan 8.190 nan 0.000 0.492 337 T N 3.588 118.151 114.554 0.015 0.000 2.926 337 T HA 0.507 4.988 4.350 0.218 0.000 0.289 337 T C 0.924 175.653 174.700 0.049 0.000 1.054 337 T CA -0.674 61.444 62.100 0.030 0.000 1.015 337 T CB 1.461 70.354 68.868 0.042 0.000 1.167 337 T HN 0.617 nan 8.240 nan 0.000 0.526 338 R N 0.243 120.785 120.500 0.071 0.000 2.091 338 R HA -0.105 4.366 4.340 0.218 0.000 0.238 338 R C 2.077 178.534 176.300 0.261 0.000 1.136 338 R CA 1.946 58.124 56.100 0.130 0.000 0.959 338 R CB -0.346 30.011 30.300 0.094 0.000 0.856 338 R HN 0.703 nan 8.270 nan 0.000 0.437 339 E N 0.233 120.581 120.200 0.246 0.000 2.047 339 E HA -0.148 4.333 4.350 0.218 0.000 0.191 339 E C 2.060 178.712 176.600 0.087 0.000 0.987 339 E CA 1.734 58.284 56.400 0.251 0.000 0.799 339 E CB -0.266 29.556 29.700 0.203 0.000 0.752 339 E HN 0.320 nan 8.360 nan 0.000 0.449 340 S N 0.495 116.229 115.700 0.056 0.000 2.402 340 S HA -0.077 4.524 4.470 0.218 0.000 0.229 340 S C 1.918 176.508 174.600 -0.016 0.000 1.021 340 S CA 0.683 58.889 58.200 0.009 0.000 0.974 340 S CB -0.279 62.926 63.200 0.008 0.000 0.800 340 S HN 0.195 nan 8.310 nan 0.000 0.484 341 L N 1.961 123.184 121.223 -0.001 0.000 2.156 341 L HA 0.204 4.675 4.340 0.218 0.000 0.208 341 L C 2.645 179.471 176.870 -0.075 0.000 1.095 341 L CA 1.475 56.290 54.840 -0.043 0.000 0.770 341 L CB -0.898 41.141 42.059 -0.034 0.000 0.914 341 L HN 0.285 nan 8.230 nan 0.000 0.439 342 R N -0.462 120.026 120.500 -0.020 0.000 2.081 342 R HA -0.156 4.315 4.340 0.218 0.000 0.235 342 R C 1.775 178.001 176.300 -0.125 0.000 1.131 342 R CA 1.759 57.818 56.100 -0.069 0.000 0.960 342 R CB -0.304 29.836 30.300 -0.268 0.000 0.856 342 R HN 0.436 nan 8.270 nan 0.000 0.436 343 D N 0.222 120.554 120.400 -0.113 0.000 2.097 343 D HA -0.120 4.650 4.640 0.218 0.000 0.195 343 D C 1.729 177.971 176.300 -0.096 0.000 0.989 343 D CA 1.495 55.441 54.000 -0.091 0.000 0.827 343 D CB -0.216 40.544 40.800 -0.068 0.000 0.966 343 D HN 0.327 nan 8.370 nan 0.000 0.456 344 A N 0.821 123.576 122.820 -0.109 0.000 1.902 344 A HA -0.123 4.327 4.320 0.218 0.000 0.217 344 A C 2.428 179.900 177.584 -0.185 0.000 1.181 344 A CA 0.855 52.820 52.037 -0.119 0.000 0.623 344 A CB -0.790 18.148 19.000 -0.104 0.000 0.818 344 A HN 0.189 nan 8.150 nan 0.000 0.443 345 L N -0.798 120.246 121.223 -0.297 0.000 2.017 345 L HA -0.213 4.258 4.340 0.218 0.000 0.208 345 L C 3.059 179.690 176.870 -0.398 0.000 1.073 345 L CA 1.145 55.690 54.840 -0.492 0.000 0.745 345 L CB -0.438 41.055 42.059 -0.944 0.000 0.894 345 L HN 0.443 nan 8.230 nan 0.000 0.432 346 A N -0.381 122.257 122.820 -0.304 0.000 2.070 346 A HA -0.124 4.327 4.320 0.218 0.000 0.220 346 A C 2.330 179.965 177.584 0.084 0.000 1.159 346 A CA 1.486 53.586 52.037 0.104 0.000 0.656 346 A CB -0.563 18.545 19.000 0.181 0.000 0.800 346 A HN 0.436 nan 8.150 nan 0.000 0.453 347 A N -0.762 122.041 122.820 -0.028 0.000 2.167 347 A HA 0.186 4.636 4.320 0.218 0.000 0.214 347 A C 1.187 178.728 177.584 -0.073 0.000 1.151 347 A CA 0.831 52.846 52.037 -0.036 0.000 0.735 347 A CB -0.885 18.082 19.000 -0.054 0.000 0.802 347 A HN 0.312 nan 8.150 nan 0.000 0.467 348 T N 0.786 115.252 114.554 -0.147 0.000 2.778 348 T HA 0.109 4.589 4.350 0.218 0.000 0.282 348 T C 0.508 175.069 174.700 -0.232 0.000 0.983 348 T CA 1.428 63.339 62.100 -0.314 0.000 1.193 348 T CB 0.623 68.996 68.868 -0.825 0.000 0.938 348 T HN 0.519 nan 8.240 nan 0.000 0.523 349 D N 1.968 122.278 120.400 -0.148 0.000 2.318 349 D HA 0.116 4.887 4.640 0.218 0.000 0.294 349 D C 1.151 177.411 176.300 -0.066 0.000 1.091 349 D CA -0.265 53.687 54.000 -0.081 0.000 0.883 349 D CB 0.544 41.320 40.800 -0.041 0.000 1.545 349 D HN 0.369 nan 8.370 nan 0.000 0.513 350 R N 0.185 120.648 120.500 -0.062 0.000 2.579 350 R HA 0.201 4.672 4.340 0.218 0.000 0.386 350 R C -1.547 174.723 176.300 -0.049 0.000 1.065 350 R CA -0.605 55.466 56.100 -0.048 0.000 1.143 350 R CB -0.826 29.448 30.300 -0.044 0.000 1.357 350 R HN -0.014 nan 8.270 nan 0.000 0.644 351 Y N 1.048 121.242 120.300 -0.176 0.000 2.569 351 Y HA 0.282 4.961 4.550 0.215 0.000 0.332 351 Y C 0.240 176.064 175.900 -0.126 0.000 1.120 351 Y CA 0.041 58.036 58.100 -0.175 0.000 1.416 351 Y CB 0.767 39.073 38.460 -0.257 0.000 1.210 351 Y HN 0.408 nan 8.280 nan 0.000 0.528 352 A N 6.579 129.017 122.820 -0.637 0.000 3.037 352 A HA 0.443 4.894 4.320 0.218 0.000 0.272 352 A C 0.752 178.038 177.584 -0.496 0.000 1.723 352 A CA 0.222 52.004 52.037 -0.425 0.000 1.413 352 A CB -1.215 17.598 19.000 -0.311 0.000 1.112 352 A HN 0.959 nan 8.150 nan 0.000 0.606 353 G N -0.570 108.089 108.800 -0.235 0.000 2.528 353 G HA2 0.400 4.491 3.960 0.218 0.000 0.289 353 G HA3 0.400 4.491 3.960 0.218 0.000 0.289 353 G C 1.039 175.942 174.900 0.006 0.000 1.192 353 G CA 0.144 45.242 45.100 -0.004 0.000 0.921 353 G HN 1.091 nan 8.290 nan 0.000 0.512 354 V N -2.122 117.809 119.914 0.028 0.000 3.217 354 V HA 0.030 4.281 4.120 0.218 0.000 0.264 354 V C 1.962 178.128 176.094 0.119 0.000 1.135 354 V CA 1.839 64.185 62.300 0.076 0.000 1.142 354 V CB -0.776 31.029 31.823 -0.029 0.000 0.754 354 V HN 0.767 nan 8.190 nan 0.000 0.484 355 T N -2.279 112.268 114.554 -0.012 0.000 3.145 355 T HA 0.585 5.066 4.350 0.218 0.000 0.255 355 T C 0.891 175.596 174.700 0.008 0.000 1.039 355 T CA 0.453 62.526 62.100 -0.046 0.000 0.928 355 T CB -0.294 68.377 68.868 -0.328 0.000 1.029 355 T HN 1.781 nan 8.240 nan 0.000 0.554 356 G N 1.293 110.105 108.800 0.020 0.000 2.555 356 G HA2 -0.010 4.081 3.960 0.218 0.000 0.686 356 G HA3 -0.010 4.081 3.960 0.218 0.000 0.686 356 G C -0.749 174.155 174.900 0.006 0.000 1.275 356 G CA -0.899 44.208 45.100 0.012 0.000 0.871 356 G HN 0.494 nan 8.290 nan 0.000 0.603 357 I N 1.458 122.024 120.570 -0.007 0.000 2.662 357 I HA 0.206 4.507 4.170 0.218 0.000 0.285 357 I C 0.806 176.923 176.117 -0.000 0.000 1.161 357 I CA 0.587 61.877 61.300 -0.016 0.000 1.415 357 I CB 0.350 38.337 38.000 -0.021 0.000 1.385 357 I HN 0.446 nan 8.210 nan 0.000 0.552 358 T N 7.265 121.823 114.554 0.006 0.000 2.823 358 T HA 0.501 4.981 4.350 0.218 0.000 0.279 358 T C -0.250 174.382 174.700 -0.114 0.000 0.998 358 T CA -0.704 61.375 62.100 -0.035 0.000 0.994 358 T CB 1.825 70.671 68.868 -0.036 0.000 0.960 358 T HN 0.550 nan 8.240 nan 0.000 0.448 359 R N 1.955 122.402 120.500 -0.088 0.000 2.686 359 R HA 0.584 5.055 4.340 0.218 0.000 0.283 359 R C -1.741 174.630 176.300 0.118 0.000 0.978 359 R CA -0.682 55.377 56.100 -0.069 0.000 0.897 359 R CB 0.970 31.274 30.300 0.007 0.000 1.192 359 R HN 0.377 nan 8.270 nan 0.000 0.457 360 F N 1.956 121.907 119.950 0.002 0.000 2.411 360 F HA 0.230 4.885 4.527 0.214 0.000 0.352 360 F C 0.250 176.069 175.800 0.031 0.000 1.123 360 F CA -1.593 56.425 58.000 0.031 0.000 1.044 360 F CB 1.365 40.410 39.000 0.075 0.000 1.135 360 F HN 0.591 nan 8.300 nan 0.000 0.461 361 D N 6.057 126.581 120.400 0.207 0.000 2.531 361 D HA 0.010 4.780 4.640 0.218 0.000 0.239 361 D C -1.286 175.073 176.300 0.099 0.000 1.144 361 D CA -0.693 53.376 54.000 0.115 0.000 0.869 361 D CB 1.095 41.939 40.800 0.073 0.000 1.160 361 D HN 0.210 nan 8.370 nan 0.000 0.484 362 P HA -0.167 nan 4.420 nan 0.000 0.222 362 P C 0.782 178.097 177.300 0.025 0.000 1.147 362 P CA 1.128 64.258 63.100 0.051 0.000 0.790 362 P CB 0.319 32.040 31.700 0.034 0.000 0.780 363 E N 0.073 120.283 120.200 0.017 0.000 2.110 363 E HA -0.056 4.424 4.350 0.218 0.000 0.193 363 E C 1.847 178.432 176.600 -0.026 0.000 0.950 363 E CA 1.341 57.738 56.400 -0.005 0.000 0.840 363 E CB -0.071 29.628 29.700 -0.001 0.000 0.809 363 E HN 0.167 nan 8.360 nan 0.000 0.465 364 T N -2.344 112.198 114.554 -0.020 0.000 3.057 364 T HA 0.206 4.687 4.350 0.218 0.000 0.254 364 T C 0.940 175.583 174.700 -0.094 0.000 1.094 364 T CA 0.361 62.429 62.100 -0.052 0.000 1.088 364 T CB 0.043 68.893 68.868 -0.030 0.000 0.934 364 T HN 0.231 nan 8.240 nan 0.000 0.497 365 R N -0.194 120.276 120.500 -0.050 0.000 3.892 365 R HA -0.123 4.348 4.340 0.218 0.000 0.441 365 R C -0.292 175.937 176.300 -0.118 0.000 1.052 365 R CA 0.941 56.995 56.100 -0.076 0.000 1.190 365 R CB -1.902 28.216 30.300 -0.302 0.000 1.808 365 R HN 0.508 nan 8.270 nan 0.000 0.538 366 E N 1.504 121.674 120.200 -0.050 0.000 2.392 366 E HA 0.096 4.577 4.350 0.218 0.000 0.264 366 E C -0.511 176.108 176.600 0.031 0.000 1.024 366 E CA 0.532 56.913 56.400 -0.032 0.000 0.903 366 E CB 0.728 30.433 29.700 0.009 0.000 0.963 366 E HN 0.085 nan 8.360 nan 0.000 0.432 367 T N 4.100 118.659 114.554 0.007 0.000 2.817 367 T HA 0.451 4.932 4.350 0.218 0.000 0.293 367 T C -0.337 174.276 174.700 -0.145 0.000 0.964 367 T CA -0.391 61.758 62.100 0.081 0.000 1.085 367 T CB 0.668 69.598 68.868 0.104 0.000 0.921 367 T HN 0.577 nan 8.240 nan 0.000 0.502 368 T N 1.139 115.609 114.554 -0.139 0.000 2.907 368 T HA 0.763 5.244 4.350 0.218 0.000 0.292 368 T C -0.932 173.615 174.700 -0.254 0.000 1.043 368 T CA -1.123 60.742 62.100 -0.393 0.000 1.003 368 T CB 1.962 70.849 68.868 0.030 0.000 1.084 368 T HN 0.477 nan 8.240 nan 0.000 0.483 369 K N 1.084 121.315 120.400 -0.282 0.000 2.512 369 K HA 0.522 4.973 4.320 0.218 0.000 0.263 369 K C -1.004 175.682 176.600 0.143 0.000 0.966 369 K CA -0.924 55.343 56.287 -0.034 0.000 0.851 369 K CB 2.671 35.136 32.500 -0.057 0.000 1.395 369 K HN 0.570 nan 8.250 nan 0.000 0.440 370 I N 3.825 124.447 120.570 0.086 0.000 2.281 370 I HA 0.128 4.429 4.170 0.218 0.000 0.293 370 I C 0.008 176.159 176.117 0.057 0.000 1.085 370 I CA -0.381 60.966 61.300 0.078 0.000 1.257 370 I CB 0.052 38.069 38.000 0.028 0.000 1.430 370 I HN 0.273 nan 8.210 nan 0.000 0.489 371 L N 5.607 126.879 121.223 0.083 0.000 2.472 371 L HA 0.283 4.753 4.340 0.218 0.000 0.260 371 L C 0.480 177.314 176.870 -0.061 0.000 1.209 371 L CA -0.153 54.708 54.840 0.035 0.000 0.817 371 L CB 0.349 42.457 42.059 0.081 0.000 1.106 371 L HN 0.456 nan 8.230 nan 0.000 0.479 372 T N 1.365 115.862 114.554 -0.095 0.000 2.758 372 T HA 0.368 4.849 4.350 0.218 0.000 0.285 372 T C -0.090 174.500 174.700 -0.183 0.000 0.981 372 T CA -0.638 61.380 62.100 -0.136 0.000 0.965 372 T CB 0.748 69.542 68.868 -0.123 0.000 0.927 372 T HN 0.401 nan 8.240 nan 0.000 0.448 373 R N 2.888 123.232 120.500 -0.260 0.000 2.340 373 R HA 0.596 5.067 4.340 0.218 0.000 0.300 373 R C -0.429 175.844 176.300 -0.043 0.000 1.069 373 R CA -0.318 55.584 56.100 -0.330 0.000 0.984 373 R CB 0.531 30.388 30.300 -0.738 0.000 1.003 373 R HN 0.494 nan 8.270 nan 0.000 0.459 374 L N 1.772 123.076 121.223 0.136 0.000 2.309 374 L HA 0.754 5.225 4.340 0.218 0.000 0.261 374 L C -0.863 176.185 176.870 0.298 0.000 1.021 374 L CA -1.256 53.700 54.840 0.194 0.000 0.823 374 L CB 2.083 44.241 42.059 0.165 0.000 1.366 374 L HN 0.280 nan 8.230 nan 0.000 0.423 375 V N 0.912 120.980 119.914 0.257 0.000 2.888 375 V HA 0.475 4.726 4.120 0.218 0.000 0.309 375 V C -0.941 175.261 176.094 0.179 0.000 1.114 375 V CA -0.560 61.861 62.300 0.201 0.000 0.940 375 V CB 2.647 34.550 31.823 0.134 0.000 1.021 375 V HN 0.391 nan 8.190 nan 0.000 0.426 376 V N 6.481 126.468 119.914 0.123 0.000 2.408 376 V HA 0.624 4.875 4.120 0.218 0.000 0.267 376 V C 0.073 176.145 176.094 -0.036 0.000 1.047 376 V CA -0.207 62.081 62.300 -0.020 0.000 0.937 376 V CB 1.091 32.874 31.823 -0.067 0.000 0.999 376 V HN 0.825 nan 8.190 nan 0.000 0.472 377 R N 3.327 123.797 120.500 -0.050 0.000 2.533 377 R HA 0.402 4.873 4.340 0.218 0.000 0.288 377 R C -0.128 176.140 176.300 -0.054 0.000 1.039 377 R CA -0.580 55.498 56.100 -0.036 0.000 0.909 377 R CB 0.849 31.149 30.300 0.000 0.000 1.195 377 R HN 0.766 nan 8.270 nan 0.000 0.438 378 E N 2.728 122.893 120.200 -0.059 0.000 2.297 378 E HA -0.246 4.234 4.350 0.218 0.000 0.228 378 E C 0.203 176.755 176.600 -0.080 0.000 1.213 378 E CA 0.983 57.348 56.400 -0.059 0.000 0.712 378 E CB -1.243 28.435 29.700 -0.036 0.000 1.202 378 E HN 1.112 nan 8.360 nan 0.000 0.376 379 G N -0.070 108.659 108.800 -0.119 0.000 2.143 379 G HA2 -0.310 3.781 3.960 0.218 0.000 0.248 379 G HA3 -0.310 3.781 3.960 0.218 0.000 0.248 379 G C -0.191 174.601 174.900 -0.181 0.000 0.991 379 G CA 0.432 45.444 45.100 -0.148 0.000 0.689 379 G HN 0.457 nan 8.290 nan 0.000 0.522 380 D N -1.556 118.723 120.400 -0.202 0.000 2.622 380 D HA 0.536 5.307 4.640 0.218 0.000 0.255 380 D C -0.551 175.622 176.300 -0.210 0.000 1.246 380 D CA -0.728 53.145 54.000 -0.212 0.000 0.795 380 D CB 0.660 41.429 40.800 -0.052 0.000 1.369 380 D HN -0.089 nan 8.370 nan 0.000 0.425 381 F N 1.417 121.422 119.950 0.091 0.000 2.456 381 F HA 0.404 5.075 4.527 0.241 0.000 0.358 381 F C 1.214 177.070 175.800 0.093 0.000 1.095 381 F CA -0.093 57.989 58.000 0.137 0.000 1.216 381 F CB 0.596 39.751 39.000 0.258 0.000 1.125 381 F HN -0.162 nan 8.300 nan 0.000 0.549 382 R N 2.165 122.808 120.500 0.238 0.000 2.562 382 R HA 0.465 4.935 4.340 0.218 0.000 0.298 382 R C -1.185 175.192 176.300 0.129 0.000 0.961 382 R CA -1.068 55.119 56.100 0.144 0.000 0.881 382 R CB 1.702 32.059 30.300 0.094 0.000 1.159 382 R HN 0.365 nan 8.270 nan 0.000 0.450 383 V N 5.343 125.307 119.914 0.083 0.000 2.446 383 V HA 0.124 4.375 4.120 0.218 0.000 0.276 383 V C 1.496 177.620 176.094 0.050 0.000 1.030 383 V CA -0.017 62.311 62.300 0.047 0.000 1.033 383 V CB 0.090 31.923 31.823 0.017 0.000 0.993 383 V HN 0.550 nan 8.190 nan 0.000 0.477 384 I N 0.000 120.603 120.570 0.054 0.000 2.984 384 I HA 0.000 4.301 4.170 0.218 0.000 0.288 384 I CA 0.000 61.340 61.300 0.067 0.000 1.566 384 I CB 0.000 38.063 38.000 0.105 0.000 1.214 384 I HN 0.000 nan 8.210 nan 0.000 0.494