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 2vfp_1_A DATA FIRST_RESID 111 DATA SEQUENCE DQYSIEADKK FKYSVKLSDY PTLQDAASAA VDGLLIDRDY NFYGGETVDF DATA SEQUENCE GGKVLTIECK AKFIGDGNLI FTKLGKGSRI AGVFMESTTT PWVIKPWTDD DATA SEQUENCE NQWLTDAAAV VATLKQSKTD GYQPTVSDYV KFPGIETLLP PNAKGQNITS DATA SEQUENCE TLEIRECIGV EVHRASGLMA GFLFRGCHFC KMVDANNPSG GKDGIITFEN DATA SEQUENCE LSGDWGKGNY VIGGRTSYGS VSSAQFLRNN GGFERDGGLI GFTSYRAGES DATA SEQUENCE GVKTWQGTVG STTSRNYNLQ FRDSVVIYPV WDGFDLGADT DMNPELDRPG DATA SEQUENCE DYPITQYPLH QLPLNHLIDN LLVRGALGVG FGMDGKGMYV SNITVEDCAG DATA SEQUENCE SGAYLLTHES VFTNIAIIDT NTKDFQANQI YISGACRVNG LRLIGIRSTD DATA SEQUENCE GQSLTIDAPN STVSGITGMV DPSRINVANL AEEGLGNIRA NSFGYDSAAI DATA SEQUENCE KLRIHKLSKT LDSGALYSHI NGGAGSGSAY TQLTAISGST PDAVSLKVNH DATA SEQUENCE KDCRGAEIPF VPDIASDDFI KDSSCFLPYW ENNSTSLKAL VKKPNGELVR DATA SEQUENCE LTLATL 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 111 D HA 0.000 nan 4.640 nan 0.000 0.175 111 D C 0.000 176.338 176.300 0.064 0.000 2.045 111 D CA 0.000 54.040 54.000 0.066 0.000 0.868 111 D CB 0.000 40.827 40.800 0.045 0.000 0.688 112 Q N -0.203 119.642 119.800 0.075 0.000 2.046 112 Q HA -0.111 4.232 4.340 0.005 0.000 0.200 112 Q C 1.842 177.894 176.000 0.087 0.000 0.975 112 Q CA 1.924 57.768 55.803 0.068 0.000 0.836 112 Q CB -0.658 28.122 28.738 0.070 0.000 0.896 112 Q HN 0.524 nan 8.270 nan 0.000 0.428 113 Y N 0.757 121.067 120.300 0.016 0.000 2.181 113 Y HA -0.177 4.376 4.550 0.006 0.000 0.288 113 Y C 2.426 178.343 175.900 0.030 0.000 1.146 113 Y CA 2.102 60.215 58.100 0.021 0.000 1.164 113 Y CB -0.644 37.837 38.460 0.034 0.000 0.982 113 Y HN 0.345 nan 8.280 nan 0.000 0.515 114 S N -0.191 115.518 115.700 0.016 0.000 2.400 114 S HA -0.233 4.241 4.470 0.005 0.000 0.232 114 S C 2.028 176.570 174.600 -0.097 0.000 1.025 114 S CA 1.632 59.803 58.200 -0.047 0.000 0.993 114 S CB -1.113 62.118 63.200 0.051 0.000 0.808 114 S HN 0.544 nan 8.310 nan 0.000 0.478 115 I N 2.443 122.972 120.570 -0.068 0.000 2.179 115 I HA -0.196 3.977 4.170 0.005 0.000 0.242 115 I C 2.992 179.036 176.117 -0.122 0.000 1.088 115 I CA 1.969 63.232 61.300 -0.062 0.000 1.357 115 I CB -0.432 37.549 38.000 -0.032 0.000 1.051 115 I HN 0.541 nan 8.210 nan 0.000 0.409 116 E N 1.739 121.824 120.200 -0.191 0.000 2.077 116 E HA -0.244 4.110 4.350 0.005 0.000 0.193 116 E C 2.215 178.572 176.600 -0.406 0.000 0.989 116 E CA 1.425 57.670 56.400 -0.258 0.000 0.800 116 E CB -0.105 29.458 29.700 -0.229 0.000 0.746 116 E HN 0.451 nan 8.360 nan 0.000 0.452 117 A N 1.415 123.896 122.820 -0.565 0.000 1.898 117 A HA -0.182 4.141 4.320 0.005 0.000 0.216 117 A C 1.825 179.279 177.584 -0.217 0.000 1.181 117 A CA 1.715 53.425 52.037 -0.545 0.000 0.620 117 A CB -0.531 18.198 19.000 -0.452 0.000 0.819 117 A HN 0.291 nan 8.150 nan 0.000 0.442 118 D N -0.317 120.027 120.400 -0.094 0.000 2.218 118 D HA -0.091 4.552 4.640 0.005 0.000 0.204 118 D C 1.829 178.199 176.300 0.116 0.000 0.976 118 D CA 1.160 55.211 54.000 0.084 0.000 0.853 118 D CB -0.108 40.758 40.800 0.111 0.000 0.939 118 D HN 0.526 nan 8.370 nan 0.000 0.481 119 K N -0.004 120.374 120.400 -0.037 0.000 2.262 119 K HA 0.014 4.337 4.320 0.005 0.000 0.200 119 K C 1.861 178.410 176.600 -0.085 0.000 1.049 119 K CA 0.523 56.785 56.287 -0.040 0.000 0.979 119 K CB 0.303 32.757 32.500 -0.076 0.000 0.773 119 K HN 0.147 nan 8.250 nan 0.000 0.474 120 K N -0.361 119.885 120.400 -0.257 0.000 2.353 120 K HA 0.125 4.448 4.320 0.005 0.000 0.195 120 K C -0.285 176.129 176.600 -0.309 0.000 1.031 120 K CA -0.044 56.035 56.287 -0.348 0.000 1.079 120 K CB 0.394 32.572 32.500 -0.536 0.000 0.857 120 K HN -0.182 nan 8.250 nan 0.000 0.535 121 F N 2.279 122.222 119.950 -0.011 0.000 2.458 121 F HA 0.381 4.911 4.527 0.005 0.000 0.330 121 F C 0.246 176.050 175.800 0.007 0.000 1.082 121 F CA -1.656 56.322 58.000 -0.036 0.000 0.995 121 F CB 1.520 40.453 39.000 -0.113 0.000 1.170 121 F HN -0.218 nan 8.300 nan 0.000 0.478 122 K N 1.676 122.215 120.400 0.232 0.000 2.368 122 K HA 0.167 4.491 4.320 0.005 0.000 0.282 122 K C -1.546 175.130 176.600 0.127 0.000 1.035 122 K CA 0.105 56.506 56.287 0.191 0.000 0.973 122 K CB 0.011 32.588 32.500 0.128 0.000 0.957 122 K HN 0.401 nan 8.250 nan 0.000 0.474 123 Y N 2.278 122.618 120.300 0.068 0.000 2.393 123 Y HA 0.317 4.870 4.550 0.006 0.000 0.338 123 Y C 0.402 176.328 175.900 0.044 0.000 1.029 123 Y CA 0.225 58.359 58.100 0.056 0.000 1.239 123 Y CB 1.331 39.819 38.460 0.047 0.000 1.170 123 Y HN 0.567 nan 8.280 nan 0.000 0.515 124 S N 3.066 118.833 115.700 0.111 0.000 2.543 124 S HA 0.692 5.165 4.470 0.005 0.000 0.271 124 S C -1.243 173.409 174.600 0.088 0.000 1.148 124 S CA -0.800 57.457 58.200 0.094 0.000 0.914 124 S CB 0.421 63.657 63.200 0.060 0.000 1.096 124 S HN 0.559 nan 8.310 nan 0.000 0.471 125 V N 2.183 122.163 119.914 0.109 0.000 2.834 125 V HA 0.869 4.993 4.120 0.005 0.000 0.313 125 V C -0.736 175.451 176.094 0.154 0.000 1.060 125 V CA -0.814 61.581 62.300 0.157 0.000 0.989 125 V CB 1.424 33.342 31.823 0.158 0.000 1.041 125 V HN 0.993 nan 8.190 nan 0.000 0.459 126 K N 2.295 122.832 120.400 0.229 0.000 2.422 126 K HA 0.547 4.870 4.320 0.005 0.000 0.251 126 K C -0.054 176.706 176.600 0.267 0.000 0.933 126 K CA -0.849 55.544 56.287 0.177 0.000 0.798 126 K CB 2.400 34.962 32.500 0.103 0.000 1.238 126 K HN 0.492 nan 8.250 nan 0.000 0.428 127 L N 2.494 123.840 121.223 0.206 0.000 2.191 127 L HA -0.162 4.181 4.340 0.005 0.000 0.212 127 L C 2.057 179.064 176.870 0.229 0.000 1.103 127 L CA 2.284 57.269 54.840 0.243 0.000 0.769 127 L CB -0.546 41.611 42.059 0.164 0.000 0.908 127 L HN 0.924 nan 8.230 nan 0.000 0.438 128 S N -2.105 113.680 115.700 0.141 0.000 2.469 128 S HA -0.142 4.332 4.470 0.005 0.000 0.238 128 S C 1.387 175.991 174.600 0.006 0.000 0.998 128 S CA 1.144 59.391 58.200 0.078 0.000 0.957 128 S CB -0.555 62.673 63.200 0.045 0.000 0.764 128 S HN 0.514 nan 8.310 nan 0.000 0.514 129 D N 0.009 120.371 120.400 -0.065 0.000 2.339 129 D HA 0.229 4.872 4.640 0.005 0.000 0.217 129 D C -0.696 175.180 176.300 -0.705 0.000 1.050 129 D CA 0.316 54.079 54.000 -0.394 0.000 0.856 129 D CB 0.166 40.621 40.800 -0.574 0.000 0.922 129 D HN 0.501 nan 8.370 nan 0.000 0.518 130 Y N -0.585 119.749 120.300 0.056 0.000 2.512 130 Y HA 0.282 4.835 4.550 0.006 0.000 0.348 130 Y C -1.619 174.339 175.900 0.096 0.000 0.990 130 Y CA -1.936 56.200 58.100 0.061 0.000 1.033 130 Y CB 1.678 40.164 38.460 0.044 0.000 1.259 130 Y HN -0.288 nan 8.280 nan 0.000 0.461 131 P HA 0.004 nan 4.420 nan 0.000 0.227 131 P C 0.115 177.586 177.300 0.286 0.000 1.161 131 P CA 0.901 64.126 63.100 0.209 0.000 0.788 131 P CB 0.604 32.392 31.700 0.146 0.000 0.822 132 T N -3.843 110.879 114.554 0.281 0.000 2.906 132 T HA 0.362 4.715 4.350 0.005 0.000 0.295 132 T C 0.591 175.350 174.700 0.097 0.000 1.075 132 T CA -0.798 61.486 62.100 0.306 0.000 1.005 132 T CB 1.434 70.433 68.868 0.219 0.000 1.136 132 T HN -0.197 nan 8.240 nan 0.000 0.498 133 L N 1.053 122.208 121.223 -0.114 0.000 2.083 133 L HA 0.062 4.406 4.340 0.005 0.000 0.209 133 L C 2.688 179.377 176.870 -0.301 0.000 1.083 133 L CA 2.022 56.632 54.840 -0.383 0.000 0.752 133 L CB -1.087 40.561 42.059 -0.684 0.000 0.899 133 L HN 0.932 nan 8.230 nan 0.000 0.433 134 Q N -0.270 119.394 119.800 -0.226 0.000 2.135 134 Q HA -0.222 4.121 4.340 0.005 0.000 0.204 134 Q C 1.826 177.685 176.000 -0.234 0.000 0.981 134 Q CA 2.140 57.784 55.803 -0.264 0.000 0.856 134 Q CB -0.325 28.314 28.738 -0.165 0.000 0.902 134 Q HN 0.561 nan 8.270 nan 0.000 0.425 135 D N -0.378 119.935 120.400 -0.145 0.000 2.117 135 D HA -0.151 4.492 4.640 0.005 0.000 0.197 135 D C 1.600 177.610 176.300 -0.484 0.000 0.987 135 D CA 1.502 55.410 54.000 -0.153 0.000 0.829 135 D CB -0.285 40.554 40.800 0.065 0.000 0.961 135 D HN 0.425 nan 8.370 nan 0.000 0.460 136 A N 1.194 123.661 122.820 -0.588 0.000 1.898 136 A HA -0.004 4.319 4.320 0.005 0.000 0.216 136 A C 2.351 179.653 177.584 -0.470 0.000 1.181 136 A CA 2.070 53.591 52.037 -0.860 0.000 0.620 136 A CB -0.665 18.083 19.000 -0.419 0.000 0.819 136 A HN 0.230 nan 8.150 nan 0.000 0.442 137 A N -0.509 122.096 122.820 -0.359 0.000 1.902 137 A HA -0.094 4.230 4.320 0.005 0.000 0.217 137 A C 2.440 179.892 177.584 -0.221 0.000 1.181 137 A CA 2.125 53.987 52.037 -0.292 0.000 0.623 137 A CB -0.909 17.664 19.000 -0.713 0.000 0.818 137 A HN 0.442 nan 8.150 nan 0.000 0.443 138 S N -0.326 115.222 115.700 -0.252 0.000 2.382 138 S HA -0.047 4.426 4.470 0.005 0.000 0.228 138 S C 2.209 176.736 174.600 -0.120 0.000 1.027 138 S CA 1.207 59.309 58.200 -0.163 0.000 0.991 138 S CB -0.379 62.736 63.200 -0.141 0.000 0.823 138 S HN 0.801 nan 8.310 nan 0.000 0.469 139 A N 1.192 123.903 122.820 -0.182 0.000 2.014 139 A HA 0.492 4.815 4.320 0.005 0.000 0.218 139 A C 1.197 178.762 177.584 -0.032 0.000 1.163 139 A CA 0.690 52.669 52.037 -0.098 0.000 0.652 139 A CB -0.597 18.312 19.000 -0.153 0.000 0.808 139 A HN 0.496 nan 8.150 nan 0.000 0.449 140 A N -0.330 122.456 122.820 -0.057 0.000 2.445 140 A HA 0.425 4.748 4.320 0.005 0.000 0.242 140 A C 1.172 178.776 177.584 0.033 0.000 1.075 140 A CA 0.447 52.492 52.037 0.012 0.000 0.777 140 A CB 0.400 19.411 19.000 0.019 0.000 1.013 140 A HN 1.286 nan 8.150 nan 0.000 0.493 141 V N -1.611 118.337 119.914 0.058 0.000 3.251 141 V HA 0.228 4.351 4.120 0.005 0.000 0.239 141 V C 0.783 176.886 176.094 0.015 0.000 1.332 141 V CA 1.488 63.800 62.300 0.020 0.000 1.224 141 V CB 0.277 32.088 31.823 -0.021 0.000 1.004 141 V HN 0.822 nan 8.190 nan 0.000 0.464 142 D N 0.893 121.328 120.400 0.058 0.000 3.093 142 D HA 0.287 4.930 4.640 0.005 0.000 0.206 142 D C 1.154 177.486 176.300 0.052 0.000 1.512 142 D CA 1.174 55.205 54.000 0.051 0.000 1.420 142 D CB 0.648 41.498 40.800 0.084 0.000 1.166 142 D HN 0.572 nan 8.370 nan 0.000 0.285 143 G N 0.592 109.439 108.800 0.078 0.000 2.412 143 G HA2 0.552 4.515 3.960 0.005 0.000 0.318 143 G HA3 0.552 4.515 3.960 0.005 0.000 0.318 143 G C -1.384 173.552 174.900 0.060 0.000 1.146 143 G CA -0.263 44.873 45.100 0.060 0.000 0.882 143 G HN 0.265 nan 8.290 nan 0.000 0.501 144 L N 1.562 122.815 121.223 0.049 0.000 2.476 144 L HA 0.653 4.997 4.340 0.005 0.000 0.269 144 L C -1.454 175.455 176.870 0.065 0.000 0.965 144 L CA -0.972 53.903 54.840 0.058 0.000 0.845 144 L CB 1.934 44.026 42.059 0.056 0.000 1.259 144 L HN 0.445 nan 8.230 nan 0.000 0.403 145 L N 6.246 127.512 121.223 0.071 0.000 2.287 145 L HA 0.604 4.947 4.340 0.005 0.000 0.287 145 L C -0.893 176.020 176.870 0.072 0.000 1.022 145 L CA -0.244 54.634 54.840 0.063 0.000 0.814 145 L CB 1.199 43.290 42.059 0.053 0.000 1.217 145 L HN 0.480 nan 8.230 nan 0.000 0.420 146 I N 5.724 126.327 120.570 0.055 0.000 2.269 146 I HA 0.210 4.383 4.170 0.005 0.000 0.293 146 I C 0.231 176.353 176.117 0.010 0.000 1.106 146 I CA -0.079 61.240 61.300 0.032 0.000 1.248 146 I CB 0.155 38.120 38.000 -0.058 0.000 1.444 146 I HN 0.665 nan 8.210 nan 0.000 0.497 147 D N 5.841 126.265 120.400 0.040 0.000 2.440 147 D HA 0.082 4.725 4.640 0.005 0.000 0.216 147 D C 0.435 176.757 176.300 0.037 0.000 1.150 147 D CA -0.294 53.724 54.000 0.029 0.000 0.832 147 D CB 0.547 41.367 40.800 0.033 0.000 0.992 147 D HN 0.585 nan 8.370 nan 0.000 0.502 148 R N -0.697 119.838 120.500 0.059 0.000 2.668 148 R HA 0.428 4.771 4.340 0.005 0.000 0.272 148 R C -1.472 174.890 176.300 0.104 0.000 1.019 148 R CA -0.758 55.388 56.100 0.077 0.000 0.894 148 R CB 0.829 31.194 30.300 0.108 0.000 1.228 148 R HN -0.370 nan 8.270 nan 0.000 0.460 149 D N 1.554 122.008 120.400 0.089 0.000 2.472 149 D HA -0.008 4.636 4.640 0.005 0.000 0.237 149 D C -1.107 175.345 176.300 0.253 0.000 1.141 149 D CA 0.809 54.885 54.000 0.127 0.000 0.875 149 D CB 0.413 41.261 40.800 0.081 0.000 1.192 149 D HN 0.423 nan 8.370 nan 0.000 0.450 150 Y N 2.102 122.528 120.300 0.210 0.000 2.326 150 Y HA 0.204 4.757 4.550 0.005 0.000 0.329 150 Y C -0.571 175.532 175.900 0.339 0.000 0.973 150 Y CA -0.884 57.398 58.100 0.303 0.000 1.162 150 Y CB 0.816 39.553 38.460 0.462 0.000 1.147 150 Y HN 0.196 nan 8.280 nan 0.000 0.456 151 N N 7.303 125.877 118.700 -0.210 0.000 2.411 151 N HA 0.167 4.910 4.740 0.005 0.000 0.259 151 N C -1.027 174.287 175.510 -0.327 0.000 1.103 151 N CA 0.090 53.026 53.050 -0.191 0.000 0.954 151 N CB 0.723 39.107 38.487 -0.172 0.000 1.085 151 N HN 0.554 nan 8.380 nan 0.000 0.485 152 F N 1.232 121.115 119.950 -0.111 0.000 2.470 152 F HA 0.569 5.099 4.527 0.005 0.000 0.329 152 F C -0.245 175.539 175.800 -0.027 0.000 1.072 152 F CA -1.512 56.443 58.000 -0.075 0.000 0.989 152 F CB 0.409 39.423 39.000 0.023 0.000 1.193 152 F HN 0.321 nan 8.300 nan 0.000 0.481 153 Y N 0.454 120.828 120.300 0.122 0.000 2.352 153 Y HA 0.754 5.307 4.550 0.005 0.000 0.326 153 Y C 0.395 176.409 175.900 0.191 0.000 1.166 153 Y CA -2.010 56.110 58.100 0.033 0.000 1.182 153 Y CB 0.428 38.904 38.460 0.027 0.000 1.216 153 Y HN 1.019 nan 8.280 nan 0.000 0.474 154 G N 0.968 109.914 108.800 0.243 0.000 2.272 154 G HA2 0.367 4.331 3.960 0.005 0.000 0.247 154 G HA3 0.367 4.331 3.960 0.005 0.000 0.247 154 G C 0.926 175.959 174.900 0.222 0.000 1.272 154 G CA 0.055 45.287 45.100 0.220 0.000 0.921 154 G HN 1.926 nan 8.290 nan 0.000 0.495 155 G N 1.310 110.179 108.800 0.114 0.000 2.176 155 G HA2 -0.273 3.691 3.960 0.005 0.000 0.253 155 G HA3 -0.273 3.691 3.960 0.005 0.000 0.253 155 G C 0.442 175.336 174.900 -0.011 0.000 0.979 155 G CA 0.476 45.619 45.100 0.071 0.000 0.641 155 G HN 1.000 nan 8.290 nan 0.000 0.530 156 E N 1.276 121.305 120.200 -0.285 0.000 2.480 156 E HA 0.367 4.720 4.350 0.005 0.000 0.258 156 E C -0.265 176.198 176.600 -0.228 0.000 0.984 156 E CA 0.734 56.784 56.400 -0.583 0.000 0.930 156 E CB 0.185 29.313 29.700 -0.954 0.000 0.936 156 E HN 0.183 nan 8.360 nan 0.000 0.466 157 T N 4.024 118.505 114.554 -0.122 0.000 2.812 157 T HA 0.372 4.726 4.350 0.005 0.000 0.282 157 T C -0.879 173.753 174.700 -0.114 0.000 0.990 157 T CA -0.678 61.380 62.100 -0.071 0.000 0.960 157 T CB 1.375 70.228 68.868 -0.025 0.000 0.948 157 T HN 0.231 nan 8.240 nan 0.000 0.438 158 V N 3.216 123.037 119.914 -0.156 0.000 2.417 158 V HA 0.432 4.556 4.120 0.005 0.000 0.291 158 V C -0.327 175.494 176.094 -0.454 0.000 1.024 158 V CA -0.863 61.185 62.300 -0.420 0.000 0.861 158 V CB 1.767 33.158 31.823 -0.720 0.000 0.985 158 V HN 0.822 nan 8.190 nan 0.000 0.436 159 D N 3.362 123.492 120.400 -0.451 0.000 2.373 159 D HA 0.340 4.983 4.640 0.005 0.000 0.227 159 D C -0.035 176.026 176.300 -0.398 0.000 1.091 159 D CA -0.399 53.434 54.000 -0.278 0.000 0.840 159 D CB 1.166 41.874 40.800 -0.155 0.000 1.060 159 D HN 0.364 nan 8.370 nan 0.000 0.502 160 F N 1.607 121.482 119.950 -0.125 0.000 2.660 160 F HA 0.254 4.784 4.527 0.005 0.000 0.302 160 F C 2.092 177.843 175.800 -0.082 0.000 1.103 160 F CA 0.124 58.044 58.000 -0.133 0.000 1.340 160 F CB 0.291 39.195 39.000 -0.160 0.000 1.048 160 F HN 0.650 nan 8.300 nan 0.000 0.551 161 G N 0.287 109.121 108.800 0.056 0.000 2.168 161 G HA2 -0.158 3.806 3.960 0.005 0.000 0.257 161 G HA3 -0.158 3.806 3.960 0.005 0.000 0.257 161 G C 1.335 176.259 174.900 0.041 0.000 0.997 161 G CA 0.222 45.338 45.100 0.026 0.000 0.708 161 G HN 1.139 nan 8.290 nan 0.000 0.520 162 G N -1.331 107.508 108.800 0.064 0.000 2.168 162 G HA2 -0.310 3.654 3.960 0.005 0.000 0.263 162 G HA3 -0.310 3.654 3.960 0.005 0.000 0.263 162 G C 0.428 175.352 174.900 0.039 0.000 0.977 162 G CA 1.256 46.386 45.100 0.050 0.000 0.659 162 G HN 1.036 nan 8.290 nan 0.000 0.533 163 K N -0.028 120.401 120.400 0.048 0.000 2.270 163 K HA 0.457 4.781 4.320 0.005 0.000 0.276 163 K C 0.453 177.057 176.600 0.007 0.000 1.023 163 K CA -0.485 55.818 56.287 0.027 0.000 0.955 163 K CB 1.781 34.302 32.500 0.035 0.000 0.975 163 K HN 0.011 nan 8.250 nan 0.000 0.471 164 V N 5.462 125.374 119.914 -0.003 0.000 2.338 164 V HA 0.145 4.269 4.120 0.005 0.000 0.255 164 V C -0.039 176.041 176.094 -0.022 0.000 1.082 164 V CA -0.259 62.034 62.300 -0.012 0.000 0.951 164 V CB -0.585 31.235 31.823 -0.005 0.000 1.102 164 V HN 0.520 nan 8.190 nan 0.000 0.489 165 L N 3.869 125.061 121.223 -0.052 0.000 2.325 165 L HA 0.576 4.920 4.340 0.005 0.000 0.278 165 L C 0.334 177.171 176.870 -0.055 0.000 1.023 165 L CA -0.349 54.456 54.840 -0.059 0.000 0.811 165 L CB 2.151 44.143 42.059 -0.111 0.000 1.249 165 L HN 0.402 nan 8.230 nan 0.000 0.431 166 T N 3.766 118.306 114.554 -0.024 0.000 2.853 166 T HA 0.504 4.857 4.350 0.005 0.000 0.317 166 T C -0.026 174.673 174.700 -0.001 0.000 1.059 166 T CA -0.197 61.895 62.100 -0.012 0.000 0.954 166 T CB 0.063 68.930 68.868 -0.001 0.000 0.994 166 T HN 0.249 nan 8.240 nan 0.000 0.479 167 I N 3.086 123.656 120.570 -0.001 0.000 2.304 167 I HA 0.359 4.533 4.170 0.005 0.000 0.291 167 I C 0.235 176.390 176.117 0.063 0.000 1.018 167 I CA -0.677 60.642 61.300 0.032 0.000 1.260 167 I CB 1.129 39.148 38.000 0.032 0.000 1.390 167 I HN 0.377 nan 8.210 nan 0.000 0.475 168 E N 5.836 126.072 120.200 0.060 0.000 2.129 168 E HA 0.384 4.737 4.350 0.005 0.000 0.268 168 E C -1.498 175.132 176.600 0.051 0.000 0.900 168 E CA -0.369 56.062 56.400 0.051 0.000 0.755 168 E CB 1.039 30.761 29.700 0.036 0.000 1.117 168 E HN 0.545 nan 8.360 nan 0.000 0.410 169 C N 4.925 124.254 119.300 0.049 0.000 2.295 169 C HA 0.483 4.946 4.460 0.005 0.000 0.331 169 C C 0.610 175.599 174.990 -0.001 0.000 1.280 169 C CA -0.679 58.343 59.018 0.007 0.000 1.746 169 C CB 0.323 28.061 27.740 -0.004 0.000 2.328 169 C HN 0.732 nan 8.230 nan 0.000 0.521 170 K N 1.443 121.826 120.400 -0.027 0.000 2.706 170 K HA 0.533 4.856 4.320 0.005 0.000 0.203 170 K C -0.105 176.463 176.600 -0.053 0.000 1.102 170 K CA 0.090 56.362 56.287 -0.026 0.000 1.058 170 K CB 0.821 33.315 32.500 -0.010 0.000 0.779 170 K HN 0.798 nan 8.250 nan 0.000 0.483 171 A N 0.731 123.499 122.820 -0.088 0.000 2.493 171 A HA 0.526 4.850 4.320 0.005 0.000 0.300 171 A C -1.586 175.914 177.584 -0.141 0.000 1.152 171 A CA -0.892 51.084 52.037 -0.103 0.000 0.643 171 A CB 1.038 20.003 19.000 -0.058 0.000 1.316 171 A HN 0.082 nan 8.150 nan 0.000 0.469 172 K N -0.132 120.221 120.400 -0.078 0.000 2.123 172 K HA 0.622 4.945 4.320 0.005 0.000 0.259 172 K C -1.654 174.992 176.600 0.078 0.000 0.960 172 K CA -0.205 56.109 56.287 0.046 0.000 0.872 172 K CB 0.981 33.563 32.500 0.137 0.000 1.079 172 K HN 0.385 nan 8.250 nan 0.000 0.440 173 F N 2.560 122.719 119.950 0.348 0.000 2.391 173 F HA 0.378 4.909 4.527 0.006 0.000 0.359 173 F C 0.207 176.288 175.800 0.469 0.000 1.122 173 F CA -0.754 57.501 58.000 0.425 0.000 1.120 173 F CB 0.442 39.623 39.000 0.301 0.000 1.142 173 F HN 0.182 nan 8.300 nan 0.000 0.483 174 I N 2.839 123.747 120.570 0.564 0.000 2.389 174 I HA 0.776 4.949 4.170 0.005 0.000 0.288 174 I C 0.144 176.113 176.117 -0.246 0.000 0.999 174 I CA -0.418 61.005 61.300 0.206 0.000 1.129 174 I CB 1.705 39.773 38.000 0.113 0.000 1.288 174 I HN 0.687 nan 8.210 nan 0.000 0.444 175 G N 4.161 112.698 108.800 -0.437 0.000 2.405 175 G HA2 0.192 4.155 3.960 0.005 0.000 0.303 175 G HA3 0.192 4.155 3.960 0.005 0.000 0.303 175 G C -1.954 172.670 174.900 -0.460 0.000 1.644 175 G CA -0.865 43.668 45.100 -0.944 0.000 0.899 175 G HN 0.376 nan 8.290 nan 0.000 0.667 176 D N 0.209 120.439 120.400 -0.283 0.000 2.304 176 D HA 0.631 5.274 4.640 0.005 0.000 0.247 176 D C 1.093 177.373 176.300 -0.033 0.000 1.089 176 D CA 1.683 55.623 54.000 -0.100 0.000 0.910 176 D CB 1.520 42.283 40.800 -0.061 0.000 1.199 176 D HN 1.482 nan 8.370 nan 0.000 0.426 177 G N 1.861 110.696 108.800 0.057 0.000 2.587 177 G HA2 -0.194 3.769 3.960 0.005 0.000 0.212 177 G HA3 -0.194 3.769 3.960 0.005 0.000 0.212 177 G C -0.742 174.283 174.900 0.208 0.000 1.327 177 G CA -0.850 44.314 45.100 0.106 0.000 0.898 177 G HN 0.516 nan 8.290 nan 0.000 0.551 178 N N -0.410 118.370 118.700 0.133 0.000 2.400 178 N HA 0.604 5.348 4.740 0.005 0.000 0.288 178 N C -0.495 174.915 175.510 -0.166 0.000 1.024 178 N CA -0.508 52.515 53.050 -0.045 0.000 0.894 178 N CB 1.791 40.217 38.487 -0.102 0.000 1.173 178 N HN 0.725 nan 8.380 nan 0.000 0.487 179 L N 3.387 124.250 121.223 -0.600 0.000 2.265 179 L HA 0.569 4.912 4.340 0.005 0.000 0.289 179 L C -1.108 175.437 176.870 -0.541 0.000 1.033 179 L CA -0.225 54.115 54.840 -0.833 0.000 0.814 179 L CB 0.146 41.270 42.059 -1.558 0.000 1.203 179 L HN 0.510 nan 8.230 nan 0.000 0.423 180 I N 5.868 126.281 120.570 -0.263 0.000 2.330 180 I HA 0.294 4.467 4.170 0.005 0.000 0.289 180 I C -0.852 175.368 176.117 0.170 0.000 1.001 180 I CA -0.418 60.814 61.300 -0.113 0.000 1.193 180 I CB 0.823 38.778 38.000 -0.075 0.000 1.345 180 I HN 0.364 nan 8.210 nan 0.000 0.461 181 F N 4.241 124.139 119.950 -0.088 0.000 2.415 181 F HA 0.510 5.040 4.527 0.005 0.000 0.348 181 F C 0.760 176.617 175.800 0.095 0.000 1.119 181 F CA -1.118 56.940 58.000 0.097 0.000 1.069 181 F CB 1.753 40.815 39.000 0.103 0.000 1.124 181 F HN 0.390 nan 8.300 nan 0.000 0.472 182 T N 0.289 115.031 114.554 0.315 0.000 2.906 182 T HA 0.455 4.808 4.350 0.005 0.000 0.295 182 T C -0.378 174.458 174.700 0.226 0.000 1.075 182 T CA -1.005 61.211 62.100 0.193 0.000 1.005 182 T CB 2.103 71.025 68.868 0.090 0.000 1.136 182 T HN 0.441 nan 8.240 nan 0.000 0.498 183 K N 0.634 121.125 120.400 0.151 0.000 3.096 183 K HA -0.133 4.191 4.320 0.005 0.000 0.266 183 K C -0.489 176.204 176.600 0.155 0.000 1.043 183 K CA 0.280 56.643 56.287 0.127 0.000 0.758 183 K CB -2.392 30.160 32.500 0.088 0.000 1.260 183 K HN 0.735 nan 8.250 nan 0.000 0.481 184 L N 0.481 121.780 121.223 0.126 0.000 2.326 184 L HA 0.287 4.630 4.340 0.005 0.000 0.278 184 L C 1.522 178.419 176.870 0.046 0.000 1.092 184 L CA -0.092 54.767 54.840 0.032 0.000 0.810 184 L CB 1.075 43.087 42.059 -0.078 0.000 1.153 184 L HN 0.298 nan 8.230 nan 0.000 0.439 185 G N 2.495 111.311 108.800 0.027 0.000 2.491 185 G HA2 0.112 4.075 3.960 0.005 0.000 0.242 185 G HA3 0.112 4.075 3.960 0.005 0.000 0.242 185 G C -0.294 174.630 174.900 0.039 0.000 1.266 185 G CA -0.596 44.523 45.100 0.032 0.000 0.844 185 G HN 0.587 nan 8.290 nan 0.000 0.571 186 K N 0.550 120.979 120.400 0.047 0.000 2.484 186 K HA 0.337 4.660 4.320 0.005 0.000 0.280 186 K C 1.223 177.846 176.600 0.039 0.000 1.013 186 K CA 1.171 57.491 56.287 0.055 0.000 1.029 186 K CB 0.611 33.135 32.500 0.041 0.000 0.902 186 K HN 0.991 nan 8.250 nan 0.000 0.481 187 G N 1.693 110.524 108.800 0.052 0.000 2.179 187 G HA2 -0.246 3.717 3.960 0.005 0.000 0.220 187 G HA3 -0.246 3.717 3.960 0.005 0.000 0.220 187 G C 0.101 175.021 174.900 0.032 0.000 0.990 187 G CA -0.166 44.957 45.100 0.039 0.000 0.646 187 G HN 0.540 nan 8.290 nan 0.000 0.517 188 S N 0.571 116.289 115.700 0.030 0.000 2.572 188 S HA 0.614 5.087 4.470 0.005 0.000 0.279 188 S C 0.548 175.171 174.600 0.039 0.000 1.341 188 S CA 0.151 58.353 58.200 0.003 0.000 1.043 188 S CB 0.846 64.020 63.200 -0.044 0.000 0.887 188 S HN 0.566 nan 8.310 nan 0.000 0.516 189 R N 1.128 121.641 120.500 0.022 0.000 2.621 189 R HA 0.558 4.901 4.340 0.005 0.000 0.284 189 R C -1.344 174.992 176.300 0.060 0.000 0.998 189 R CA -0.492 55.644 56.100 0.060 0.000 0.895 189 R CB 1.532 31.830 30.300 -0.004 0.000 1.195 189 R HN 0.488 nan 8.270 nan 0.000 0.450 190 I N 1.969 122.615 120.570 0.127 0.000 2.411 190 I HA 0.488 4.661 4.170 0.005 0.000 0.284 190 I C -0.463 175.750 176.117 0.160 0.000 1.012 190 I CA -0.596 60.791 61.300 0.145 0.000 1.119 190 I CB 2.029 40.146 38.000 0.195 0.000 1.261 190 I HN 0.631 nan 8.210 nan 0.000 0.448 191 A N 4.027 126.922 122.820 0.125 0.000 2.342 191 A HA 0.762 5.085 4.320 0.005 0.000 0.323 191 A C 0.764 178.415 177.584 0.111 0.000 1.125 191 A CA 0.062 52.172 52.037 0.122 0.000 0.785 191 A CB 1.271 20.313 19.000 0.070 0.000 1.221 191 A HN 1.153 nan 8.150 nan 0.000 0.463 192 G N 0.637 109.505 108.800 0.114 0.000 2.148 192 G HA2 -0.070 3.893 3.960 0.005 0.000 0.254 192 G HA3 -0.070 3.893 3.960 0.005 0.000 0.254 192 G C 0.549 175.533 174.900 0.140 0.000 0.981 192 G CA 0.248 45.415 45.100 0.112 0.000 0.670 192 G HN 2.024 nan 8.290 nan 0.000 0.528 193 V N 0.058 120.066 119.914 0.157 0.000 2.788 193 V HA 0.504 4.627 4.120 0.005 0.000 0.307 193 V C 0.112 176.379 176.094 0.287 0.000 1.069 193 V CA 0.524 62.951 62.300 0.212 0.000 1.173 193 V CB 0.887 32.891 31.823 0.302 0.000 0.925 193 V HN 0.714 nan 8.190 nan 0.000 0.492 194 F N 8.133 128.153 119.950 0.116 0.000 2.553 194 F HA 0.608 5.139 4.527 0.006 0.000 0.335 194 F C -0.401 175.513 175.800 0.190 0.000 1.148 194 F CA -1.085 57.007 58.000 0.152 0.000 0.963 194 F CB 1.496 40.541 39.000 0.075 0.000 1.217 194 F HN 0.381 nan 8.300 nan 0.000 0.441 195 M N 4.470 124.116 119.600 0.077 0.000 2.318 195 M HA 0.396 4.879 4.480 0.005 0.000 0.347 195 M C -0.652 175.685 176.300 0.063 0.000 1.175 195 M CA -0.248 55.132 55.300 0.134 0.000 1.075 195 M CB 1.307 33.868 32.600 -0.065 0.000 1.614 195 M HN 0.694 nan 8.290 nan 0.000 0.456 196 E N 1.200 121.537 120.200 0.228 0.000 2.290 196 E HA 0.401 4.755 4.350 0.005 0.000 0.274 196 E C -0.881 175.792 176.600 0.122 0.000 0.889 196 E CA -0.397 56.114 56.400 0.184 0.000 0.760 196 E CB 1.697 31.590 29.700 0.321 0.000 1.206 196 E HN 0.773 nan 8.360 nan 0.000 0.419 197 S N 1.837 117.573 115.700 0.061 0.000 2.584 197 S HA 0.029 4.502 4.470 0.005 0.000 0.270 197 S C 1.192 175.786 174.600 -0.010 0.000 1.346 197 S CA 0.298 58.504 58.200 0.009 0.000 1.018 197 S CB 1.217 64.420 63.200 0.004 0.000 0.899 197 S HN 0.693 nan 8.310 nan 0.000 0.542 198 T N -1.493 113.028 114.554 -0.055 0.000 3.014 198 T HA 0.095 4.449 4.350 0.005 0.000 0.263 198 T C 0.719 175.396 174.700 -0.039 0.000 1.078 198 T CA 0.528 62.597 62.100 -0.052 0.000 1.135 198 T CB -0.632 68.187 68.868 -0.082 0.000 0.895 198 T HN 0.614 nan 8.240 nan 0.000 0.480 199 T N 2.872 117.404 114.554 -0.036 0.000 2.845 199 T HA 0.433 4.786 4.350 0.005 0.000 0.288 199 T C -0.363 174.312 174.700 -0.042 0.000 0.980 199 T CA -0.339 61.740 62.100 -0.035 0.000 1.071 199 T CB 1.344 70.199 68.868 -0.022 0.000 0.941 199 T HN 0.163 nan 8.240 nan 0.000 0.487 200 T N 6.677 121.187 114.554 -0.072 0.000 2.832 200 T HA 0.384 4.737 4.350 0.005 0.000 0.313 200 T C -2.043 172.558 174.700 -0.165 0.000 1.035 200 T CA -1.082 60.951 62.100 -0.112 0.000 0.950 200 T CB 0.730 69.514 68.868 -0.140 0.000 0.984 200 T HN 0.418 nan 8.240 nan 0.000 0.486 201 P HA 0.339 nan 4.420 nan 0.000 0.281 201 P C -0.835 176.351 177.300 -0.190 0.000 1.281 201 P CA -0.945 62.102 63.100 -0.088 0.000 0.811 201 P CB 1.056 32.767 31.700 0.019 0.000 1.154 202 W N 0.391 121.681 121.300 -0.017 0.000 2.311 202 W HA 0.396 5.059 4.660 0.005 0.000 0.310 202 W C 0.167 176.656 176.519 -0.050 0.000 1.274 202 W CA 0.080 57.404 57.345 -0.036 0.000 1.215 202 W CB 0.743 30.184 29.460 -0.033 0.000 1.227 202 W HN 0.112 nan 8.180 nan 0.000 0.523 203 V N 3.558 123.545 119.914 0.121 0.000 2.823 203 V HA 0.709 4.832 4.120 0.005 0.000 0.312 203 V C -0.285 175.761 176.094 -0.080 0.000 1.072 203 V CA -1.581 60.715 62.300 -0.007 0.000 0.937 203 V CB 1.365 33.157 31.823 -0.052 0.000 1.013 203 V HN 0.505 nan 8.190 nan 0.000 0.430 204 I N 0.143 120.566 120.570 -0.246 0.000 2.676 204 I HA 0.691 4.864 4.170 0.005 0.000 0.309 204 I C -0.179 175.706 176.117 -0.386 0.000 0.990 204 I CA -0.707 60.400 61.300 -0.323 0.000 1.168 204 I CB 1.725 39.499 38.000 -0.376 0.000 1.343 204 I HN 0.824 nan 8.210 nan 0.000 0.482 205 K N 5.467 125.633 120.400 -0.390 0.000 2.827 205 K HA 0.415 4.739 4.320 0.005 0.000 0.186 205 K C -2.463 173.820 176.600 -0.529 0.000 1.093 205 K CA -1.528 54.365 56.287 -0.656 0.000 0.993 205 K CB 1.207 33.213 32.500 -0.824 0.000 1.199 205 K HN 0.458 nan 8.250 nan 0.000 0.598 206 P HA 0.058 nan 4.420 nan 0.000 0.237 206 P C -1.416 176.197 177.300 0.523 0.000 1.723 206 P CA -0.137 63.084 63.100 0.201 0.000 0.882 206 P CB -0.838 31.054 31.700 0.320 0.000 1.810 207 W N -0.705 120.644 121.300 0.082 0.000 3.167 207 W HA 0.574 5.237 4.660 0.005 0.000 0.324 207 W C -0.513 175.987 176.519 -0.032 0.000 1.230 207 W CA -0.938 56.394 57.345 -0.021 0.000 1.184 207 W CB 0.155 29.460 29.460 -0.259 0.000 1.414 207 W HN -0.139 nan 8.180 nan 0.000 0.551 208 T N -1.409 113.222 114.554 0.128 0.000 2.849 208 T HA 0.202 4.556 4.350 0.005 0.000 0.276 208 T C 0.737 175.476 174.700 0.065 0.000 0.971 208 T CA 0.335 62.455 62.100 0.033 0.000 0.949 208 T CB 1.028 69.928 68.868 0.053 0.000 1.093 208 T HN 0.624 nan 8.240 nan 0.000 0.545 209 D N -1.168 119.246 120.400 0.022 0.000 2.378 209 D HA -0.033 4.611 4.640 0.005 0.000 0.227 209 D C 0.815 177.140 176.300 0.042 0.000 1.012 209 D CA 0.368 54.388 54.000 0.034 0.000 0.905 209 D CB -0.342 40.462 40.800 0.007 0.000 0.895 209 D HN 0.620 nan 8.370 nan 0.000 0.532 210 D N -0.306 120.119 120.400 0.042 0.000 2.402 210 D HA 0.014 4.657 4.640 0.005 0.000 0.216 210 D C 0.087 176.397 176.300 0.016 0.000 1.128 210 D CA -0.293 53.724 54.000 0.028 0.000 0.833 210 D CB -0.478 40.339 40.800 0.028 0.000 0.971 210 D HN -0.087 nan 8.370 nan 0.000 0.503 211 N N 0.854 119.574 118.700 0.033 0.000 2.725 211 N HA -0.192 4.551 4.740 0.005 0.000 0.249 211 N C -1.059 174.392 175.510 -0.098 0.000 1.103 211 N CA 0.481 53.491 53.050 -0.066 0.000 0.707 211 N CB -0.663 37.684 38.487 -0.233 0.000 1.043 211 N HN 0.254 nan 8.380 nan 0.000 0.553 212 Q N -0.460 119.354 119.800 0.024 0.000 2.261 212 Q HA 0.199 4.543 4.340 0.005 0.000 0.252 212 Q C 0.114 176.212 176.000 0.163 0.000 0.915 212 Q CA -0.161 55.693 55.803 0.085 0.000 0.915 212 Q CB 0.283 29.092 28.738 0.118 0.000 1.204 212 Q HN 0.266 nan 8.270 nan 0.000 0.421 213 W N 2.534 123.967 121.300 0.222 0.000 2.223 213 W HA 0.113 4.776 4.660 0.006 0.000 0.334 213 W C 0.232 176.892 176.519 0.234 0.000 1.334 213 W CA -0.230 57.279 57.345 0.273 0.000 1.246 213 W CB 0.367 29.986 29.460 0.265 0.000 1.184 213 W HN 0.368 nan 8.180 nan 0.000 0.563 214 L N 3.656 125.200 121.223 0.535 0.000 2.305 214 L HA 0.248 4.591 4.340 0.005 0.000 0.281 214 L C 1.289 178.408 176.870 0.415 0.000 1.085 214 L CA -0.129 54.911 54.840 0.334 0.000 0.813 214 L CB 1.103 43.256 42.059 0.157 0.000 1.157 214 L HN 0.636 nan 8.230 nan 0.000 0.436 215 T N -3.150 111.612 114.554 0.346 0.000 2.969 215 T HA 0.040 4.394 4.350 0.005 0.000 0.250 215 T C 0.365 175.254 174.700 0.314 0.000 1.021 215 T CA -0.361 61.980 62.100 0.402 0.000 1.003 215 T CB 0.038 69.131 68.868 0.375 0.000 1.040 215 T HN 0.446 nan 8.240 nan 0.000 0.492 216 D N 1.376 121.886 120.400 0.183 0.000 2.343 216 D HA 0.571 5.214 4.640 0.005 0.000 0.255 216 D C 1.447 177.779 176.300 0.053 0.000 1.187 216 D CA 0.289 54.356 54.000 0.112 0.000 0.875 216 D CB 1.199 42.042 40.800 0.073 0.000 1.136 216 D HN 0.205 nan 8.370 nan 0.000 0.469 217 A N 4.243 127.105 122.820 0.071 0.000 1.892 217 A HA -0.153 4.170 4.320 0.005 0.000 0.218 217 A C 2.164 179.722 177.584 -0.042 0.000 1.188 217 A CA 2.061 54.111 52.037 0.021 0.000 0.631 217 A CB -1.020 18.021 19.000 0.069 0.000 0.822 217 A HN 0.709 nan 8.150 nan 0.000 0.447 218 A N -0.379 122.427 122.820 -0.022 0.000 1.933 218 A HA 0.153 4.477 4.320 0.005 0.000 0.218 218 A C 2.494 180.045 177.584 -0.055 0.000 1.175 218 A CA 2.136 54.151 52.037 -0.038 0.000 0.628 218 A CB -0.962 18.025 19.000 -0.022 0.000 0.814 218 A HN 1.107 nan 8.150 nan 0.000 0.444 219 A N -0.559 122.233 122.820 -0.047 0.000 1.898 219 A HA 0.026 4.349 4.320 0.005 0.000 0.216 219 A C 2.214 179.733 177.584 -0.107 0.000 1.181 219 A CA 1.712 53.715 52.037 -0.056 0.000 0.620 219 A CB -0.877 18.110 19.000 -0.023 0.000 0.819 219 A HN 0.387 nan 8.150 nan 0.000 0.442 220 V N -0.302 119.512 119.914 -0.166 0.000 2.343 220 V HA -0.231 3.893 4.120 0.005 0.000 0.247 220 V C 2.552 178.522 176.094 -0.207 0.000 1.051 220 V CA 1.961 64.099 62.300 -0.270 0.000 1.036 220 V CB -0.853 30.637 31.823 -0.555 0.000 0.654 220 V HN 0.363 nan 8.190 nan 0.000 0.451 221 V N 0.507 120.328 119.914 -0.155 0.000 2.392 221 V HA -0.270 3.854 4.120 0.005 0.000 0.249 221 V C 2.666 178.695 176.094 -0.109 0.000 1.059 221 V CA 1.957 64.183 62.300 -0.123 0.000 1.051 221 V CB -1.138 30.627 31.823 -0.098 0.000 0.658 221 V HN 0.576 nan 8.190 nan 0.000 0.455 222 A N 0.485 123.246 122.820 -0.098 0.000 2.125 222 A HA -0.182 4.142 4.320 0.005 0.000 0.219 222 A C 2.354 179.888 177.584 -0.083 0.000 1.156 222 A CA 1.979 53.968 52.037 -0.079 0.000 0.671 222 A CB -0.745 18.215 19.000 -0.066 0.000 0.794 222 A HN 0.662 nan 8.150 nan 0.000 0.459 223 T N -2.205 112.280 114.554 -0.114 0.000 3.113 223 T HA 0.259 4.612 4.350 0.005 0.000 0.256 223 T C 0.605 175.251 174.700 -0.090 0.000 1.131 223 T CA -0.218 61.802 62.100 -0.134 0.000 1.074 223 T CB -0.695 68.044 68.868 -0.215 0.000 0.944 223 T HN 0.249 nan 8.240 nan 0.000 0.516 224 L N 2.472 123.671 121.223 -0.041 0.000 2.578 224 L HA 0.159 4.502 4.340 0.005 0.000 0.279 224 L C 0.427 177.425 176.870 0.213 0.000 1.227 224 L CA 0.503 55.393 54.840 0.083 0.000 0.900 224 L CB 0.178 42.265 42.059 0.048 0.000 1.144 224 L HN 0.516 nan 8.230 nan 0.000 0.496 225 K N 2.719 123.264 120.400 0.242 0.000 2.556 225 K HA 0.425 4.749 4.320 0.005 0.000 0.274 225 K C -1.430 175.049 176.600 -0.202 0.000 0.966 225 K CA -1.067 55.268 56.287 0.080 0.000 0.865 225 K CB 1.417 33.887 32.500 -0.050 0.000 1.444 225 K HN 0.327 nan 8.250 nan 0.000 0.433 226 Q N 1.309 120.731 119.800 -0.629 0.000 2.349 226 Q HA 0.320 4.663 4.340 0.005 0.000 0.254 226 Q C -1.110 174.676 176.000 -0.358 0.000 0.980 226 Q CA -0.303 55.061 55.803 -0.732 0.000 0.924 226 Q CB 1.567 29.735 28.738 -0.949 0.000 1.209 226 Q HN 0.581 nan 8.270 nan 0.000 0.445 227 S N 1.589 117.139 115.700 -0.251 0.000 2.547 227 S HA 0.260 4.733 4.470 0.005 0.000 0.270 227 S C -0.269 174.269 174.600 -0.104 0.000 1.150 227 S CA -0.703 57.404 58.200 -0.154 0.000 0.850 227 S CB 1.157 64.280 63.200 -0.129 0.000 1.118 227 S HN 0.620 nan 8.310 nan 0.000 0.461 228 K N 0.967 121.331 120.400 -0.061 0.000 2.487 228 K HA 0.175 4.499 4.320 0.005 0.000 0.192 228 K C 0.569 177.168 176.600 -0.001 0.000 1.027 228 K CA 0.293 56.570 56.287 -0.016 0.000 1.054 228 K CB 0.379 32.888 32.500 0.015 0.000 0.824 228 K HN 0.547 nan 8.250 nan 0.000 0.510 229 T N -0.993 113.532 114.554 -0.049 0.000 2.637 229 T HA 0.077 4.430 4.350 0.005 0.000 0.303 229 T C -1.536 172.998 174.700 -0.276 0.000 1.288 229 T CA -0.576 61.459 62.100 -0.108 0.000 1.040 229 T CB 0.983 69.856 68.868 0.008 0.000 1.644 229 T HN 0.143 nan 8.240 nan 0.000 0.480 230 D N 0.167 120.201 120.400 -0.609 0.000 2.723 230 D HA -0.041 4.603 4.640 0.005 0.000 0.236 230 D C 0.148 176.227 176.300 -0.368 0.000 1.138 230 D CA 2.140 55.832 54.000 -0.515 0.000 0.676 230 D CB -1.492 39.213 40.800 -0.157 0.000 1.069 230 D HN 1.204 nan 8.370 nan 0.000 0.430 231 G N -0.816 107.752 108.800 -0.386 0.000 2.356 231 G HA2 0.426 4.389 3.960 0.005 0.000 0.288 231 G HA3 0.426 4.389 3.960 0.005 0.000 0.288 231 G C -1.595 173.408 174.900 0.172 0.000 1.302 231 G CA -0.323 44.770 45.100 -0.010 0.000 0.887 231 G HN 0.464 nan 8.290 nan 0.000 0.521 232 Y N -1.705 118.665 120.300 0.116 0.000 2.597 232 Y HA 0.804 5.357 4.550 0.006 0.000 0.340 232 Y C -0.279 175.696 175.900 0.124 0.000 1.097 232 Y CA -1.357 56.827 58.100 0.139 0.000 1.037 232 Y CB 0.956 39.544 38.460 0.214 0.000 1.305 232 Y HN 0.619 nan 8.280 nan 0.000 0.463 233 Q N 3.447 123.404 119.800 0.260 0.000 2.297 233 Q HA 0.299 4.642 4.340 0.005 0.000 0.267 233 Q C -2.444 173.703 176.000 0.246 0.000 1.006 233 Q CA -1.757 54.153 55.803 0.178 0.000 0.896 233 Q CB 0.538 29.377 28.738 0.168 0.000 1.186 233 Q HN 0.388 nan 8.270 nan 0.000 0.392 234 P HA -0.081 nan 4.420 nan 0.000 0.267 234 P C -0.545 176.843 177.300 0.147 0.000 1.200 234 P CA 0.257 63.471 63.100 0.189 0.000 0.772 234 P CB 0.742 32.529 31.700 0.146 0.000 0.855 235 T N -2.401 112.209 114.554 0.093 0.000 2.858 235 T HA 0.316 4.669 4.350 0.005 0.000 0.285 235 T C 1.132 175.598 174.700 -0.390 0.000 1.052 235 T CA -0.281 61.775 62.100 -0.075 0.000 1.009 235 T CB 0.564 69.416 68.868 -0.026 0.000 1.241 235 T HN 0.127 nan 8.240 nan 0.000 0.542 236 V N -0.070 119.565 119.914 -0.465 0.000 2.594 236 V HA -0.068 4.055 4.120 0.005 0.000 0.253 236 V C 2.523 178.344 176.094 -0.455 0.000 1.069 236 V CA 2.157 64.002 62.300 -0.759 0.000 1.082 236 V CB -1.876 29.771 31.823 -0.294 0.000 0.680 236 V HN 1.008 nan 8.190 nan 0.000 0.469 237 S N -0.076 115.491 115.700 -0.222 0.000 2.423 237 S HA -0.214 4.260 4.470 0.005 0.000 0.231 237 S C 1.615 176.330 174.600 0.192 0.000 1.014 237 S CA 1.332 59.505 58.200 -0.045 0.000 0.965 237 S CB -0.738 62.310 63.200 -0.254 0.000 0.785 237 S HN 0.678 nan 8.310 nan 0.000 0.495 238 D N 0.754 121.232 120.400 0.131 0.000 2.218 238 D HA -0.072 4.571 4.640 0.005 0.000 0.204 238 D C 1.360 177.875 176.300 0.358 0.000 0.976 238 D CA 0.988 55.177 54.000 0.315 0.000 0.853 238 D CB -0.254 40.812 40.800 0.445 0.000 0.939 238 D HN 0.461 nan 8.370 nan 0.000 0.481 239 Y N 0.830 121.239 120.300 0.180 0.000 2.274 239 Y HA -0.110 4.443 4.550 0.005 0.000 0.290 239 Y C 2.567 178.512 175.900 0.075 0.000 1.145 239 Y CA -0.111 58.061 58.100 0.121 0.000 1.203 239 Y CB -1.052 37.459 38.460 0.084 0.000 0.984 239 Y HN -0.133 nan 8.280 nan 0.000 0.533 240 V N -0.177 119.868 119.914 0.217 0.000 2.407 240 V HA -0.173 3.950 4.120 0.005 0.000 0.245 240 V C 2.374 178.407 176.094 -0.100 0.000 1.041 240 V CA 1.757 64.115 62.300 0.096 0.000 1.040 240 V CB -0.470 31.460 31.823 0.179 0.000 0.671 240 V HN 0.141 nan 8.190 nan 0.000 0.455 241 K N 0.582 120.861 120.400 -0.202 0.000 2.097 241 K HA -0.081 4.242 4.320 0.005 0.000 0.206 241 K C 0.242 176.333 176.600 -0.848 0.000 1.049 241 K CA 1.454 57.283 56.287 -0.763 0.000 0.933 241 K CB -0.178 31.726 32.500 -0.994 0.000 0.717 241 K HN 0.410 nan 8.250 nan 0.000 0.442 242 F N 1.331 121.255 119.950 -0.044 0.000 2.453 242 F HA 0.368 4.898 4.527 0.006 0.000 0.358 242 F C -2.333 173.470 175.800 0.004 0.000 1.129 242 F CA -3.147 54.840 58.000 -0.022 0.000 1.200 242 F CB 1.019 40.042 39.000 0.039 0.000 1.431 242 F HN -0.184 nan 8.300 nan 0.000 0.503 243 P HA 0.175 nan 4.420 nan 0.000 0.261 243 P C 0.974 178.313 177.300 0.066 0.000 1.183 243 P CA 1.157 64.288 63.100 0.051 0.000 0.761 243 P CB 0.751 32.448 31.700 -0.004 0.000 0.785 244 G N 3.255 112.083 108.800 0.046 0.000 2.213 244 G HA2 -0.313 3.650 3.960 0.005 0.000 0.236 244 G HA3 -0.313 3.650 3.960 0.005 0.000 0.236 244 G C 0.907 175.812 174.900 0.009 0.000 0.991 244 G CA 0.143 45.253 45.100 0.016 0.000 0.629 244 G HN 0.548 nan 8.290 nan 0.000 0.517 245 I N 0.888 121.497 120.570 0.066 0.000 2.493 245 I HA 0.022 4.195 4.170 0.005 0.000 0.254 245 I C 2.379 178.479 176.117 -0.029 0.000 1.160 245 I CA 2.038 63.377 61.300 0.065 0.000 1.445 245 I CB -0.031 38.081 38.000 0.187 0.000 1.086 245 I HN 0.482 nan 8.210 nan 0.000 0.433 246 E N -0.036 120.062 120.200 -0.169 0.000 2.085 246 E HA -0.244 4.109 4.350 0.005 0.000 0.194 246 E C 1.873 178.297 176.600 -0.294 0.000 0.994 246 E CA 1.931 58.004 56.400 -0.546 0.000 0.801 246 E CB 0.049 29.224 29.700 -0.875 0.000 0.743 246 E HN 0.419 nan 8.360 nan 0.000 0.453 247 T N 0.844 115.292 114.554 -0.177 0.000 2.904 247 T HA -0.036 4.317 4.350 0.005 0.000 0.267 247 T C 1.735 176.379 174.700 -0.093 0.000 1.059 247 T CA 0.766 62.794 62.100 -0.120 0.000 1.137 247 T CB 0.018 68.836 68.868 -0.084 0.000 0.879 247 T HN 0.159 nan 8.240 nan 0.000 0.467 248 L N 0.062 121.238 121.223 -0.079 0.000 2.375 248 L HA 0.279 4.622 4.340 0.005 0.000 0.215 248 L C 0.651 177.474 176.870 -0.078 0.000 1.108 248 L CA 0.071 54.870 54.840 -0.068 0.000 0.830 248 L CB -0.321 41.707 42.059 -0.051 0.000 0.959 248 L HN 0.175 nan 8.230 nan 0.000 0.457 249 L N 2.445 123.624 121.223 -0.074 0.000 2.453 249 L HA 0.115 4.458 4.340 0.005 0.000 0.272 249 L C -1.749 175.058 176.870 -0.105 0.000 1.182 249 L CA -1.598 53.196 54.840 -0.077 0.000 0.858 249 L CB 0.180 42.228 42.059 -0.018 0.000 1.120 249 L HN -0.126 nan 8.230 nan 0.000 0.474 250 P HA 0.107 nan 4.420 nan 0.000 0.272 250 P C -2.327 174.886 177.300 -0.144 0.000 1.223 250 P CA -1.464 61.533 63.100 -0.173 0.000 0.784 250 P CB 0.289 31.824 31.700 -0.275 0.000 0.923 251 P HA -0.187 nan 4.420 nan 0.000 0.217 251 P C 1.121 178.380 177.300 -0.069 0.000 1.148 251 P CA 1.597 64.655 63.100 -0.069 0.000 0.828 251 P CB -0.347 31.321 31.700 -0.054 0.000 0.783 252 N N -0.317 118.302 118.700 -0.134 0.000 2.550 252 N HA -0.047 4.697 4.740 0.005 0.000 0.186 252 N C 1.132 176.576 175.510 -0.110 0.000 1.110 252 N CA 1.229 54.210 53.050 -0.115 0.000 0.912 252 N CB -1.102 37.294 38.487 -0.151 0.000 0.968 252 N HN 0.070 nan 8.380 nan 0.000 0.448 253 A N -0.708 122.017 122.820 -0.158 0.000 2.348 253 A HA 0.202 4.525 4.320 0.005 0.000 0.224 253 A C 0.395 178.011 177.584 0.053 0.000 1.227 253 A CA -0.296 51.713 52.037 -0.046 0.000 0.885 253 A CB 0.127 19.047 19.000 -0.132 0.000 0.933 253 A HN 0.132 nan 8.150 nan 0.000 0.506 254 K N -0.842 119.593 120.400 0.058 0.000 2.164 254 K HA 0.482 4.805 4.320 0.005 0.000 0.258 254 K C 0.691 177.356 176.600 0.108 0.000 0.951 254 K CA -0.031 56.330 56.287 0.122 0.000 0.844 254 K CB 1.433 34.011 32.500 0.130 0.000 1.099 254 K HN 0.456 nan 8.250 nan 0.000 0.435 255 G N 1.880 110.751 108.800 0.117 0.000 2.168 255 G HA2 -0.308 3.656 3.960 0.005 0.000 0.257 255 G HA3 -0.308 3.656 3.960 0.005 0.000 0.257 255 G C -0.027 174.918 174.900 0.076 0.000 0.997 255 G CA 0.213 45.366 45.100 0.088 0.000 0.708 255 G HN 0.617 nan 8.290 nan 0.000 0.520 256 Q N -0.767 119.087 119.800 0.089 0.000 2.454 256 Q HA 0.451 4.795 4.340 0.005 0.000 0.247 256 Q C 0.544 176.587 176.000 0.071 0.000 1.028 256 Q CA 0.272 56.127 55.803 0.087 0.000 0.910 256 Q CB 0.495 29.301 28.738 0.113 0.000 1.276 256 Q HN 0.235 nan 8.270 nan 0.000 0.489 257 N N 1.370 120.105 118.700 0.059 0.000 2.622 257 N HA 0.163 4.906 4.740 0.005 0.000 0.293 257 N C -1.724 173.807 175.510 0.035 0.000 1.788 257 N CA 0.002 53.078 53.050 0.044 0.000 0.860 257 N CB 0.533 39.040 38.487 0.034 0.000 1.388 257 N HN 0.374 nan 8.380 nan 0.000 0.496 258 I N 1.417 122.011 120.570 0.041 0.000 2.304 258 I HA 0.419 4.593 4.170 0.005 0.000 0.291 258 I C -0.060 176.072 176.117 0.023 0.000 1.018 258 I CA -0.124 61.192 61.300 0.028 0.000 1.260 258 I CB 0.432 38.448 38.000 0.027 0.000 1.390 258 I HN 0.101 nan 8.210 nan 0.000 0.475 259 T N 3.318 117.877 114.554 0.008 0.000 2.982 259 T HA 0.225 4.579 4.350 0.005 0.000 0.321 259 T C -0.361 174.334 174.700 -0.007 0.000 1.229 259 T CA -0.631 61.463 62.100 -0.009 0.000 1.044 259 T CB 2.077 70.927 68.868 -0.031 0.000 1.184 259 T HN 0.451 nan 8.240 nan 0.000 0.477 260 S N 1.872 117.562 115.700 -0.016 0.000 2.461 260 S HA 0.583 5.057 4.470 0.005 0.000 0.322 260 S C -0.537 174.000 174.600 -0.104 0.000 1.063 260 S CA -0.395 57.835 58.200 0.051 0.000 1.120 260 S CB -0.009 63.252 63.200 0.102 0.000 0.968 260 S HN 0.665 nan 8.310 nan 0.000 0.467 261 T N 5.582 120.059 114.554 -0.129 0.000 2.792 261 T HA 0.380 4.734 4.350 0.005 0.000 0.280 261 T C -0.655 173.771 174.700 -0.456 0.000 0.990 261 T CA -0.462 61.430 62.100 -0.347 0.000 0.960 261 T CB 1.081 69.792 68.868 -0.263 0.000 0.939 261 T HN 0.539 nan 8.240 nan 0.000 0.439 262 L N 3.828 124.682 121.223 -0.615 0.000 2.278 262 L HA 0.411 4.754 4.340 0.005 0.000 0.287 262 L C 0.241 176.777 176.870 -0.556 0.000 1.072 262 L CA -0.036 54.432 54.840 -0.620 0.000 0.819 262 L CB 0.302 42.074 42.059 -0.477 0.000 1.176 262 L HN 0.656 nan 8.230 nan 0.000 0.435 263 E N 5.842 125.726 120.200 -0.527 0.000 2.113 263 E HA 0.308 4.661 4.350 0.005 0.000 0.273 263 E C -1.127 175.254 176.600 -0.365 0.000 0.924 263 E CA -0.790 55.365 56.400 -0.408 0.000 0.764 263 E CB 0.832 30.364 29.700 -0.279 0.000 1.104 263 E HN 0.517 nan 8.360 nan 0.000 0.406 264 I N 4.939 125.265 120.570 -0.406 0.000 2.312 264 I HA 0.288 4.461 4.170 0.005 0.000 0.291 264 I C 0.239 176.311 176.117 -0.074 0.000 1.031 264 I CA -0.220 60.954 61.300 -0.210 0.000 1.293 264 I CB 0.767 38.600 38.000 -0.277 0.000 1.403 264 I HN 0.567 nan 8.210 nan 0.000 0.484 265 R N 5.983 126.490 120.500 0.013 0.000 2.393 265 R HA 0.311 4.654 4.340 0.005 0.000 0.315 265 R C -0.161 176.181 176.300 0.071 0.000 0.952 265 R CA -0.268 55.846 56.100 0.024 0.000 0.842 265 R CB 0.707 31.011 30.300 0.007 0.000 1.163 265 R HN 0.654 nan 8.270 nan 0.000 0.450 266 E N 1.503 121.750 120.200 0.078 0.000 2.360 266 E HA -0.254 4.099 4.350 0.005 0.000 0.238 266 E C -0.970 175.712 176.600 0.136 0.000 1.186 266 E CA 0.496 56.959 56.400 0.104 0.000 0.719 266 E CB -1.395 28.353 29.700 0.080 0.000 1.236 266 E HN 0.511 nan 8.360 nan 0.000 0.386 267 C N 0.095 119.492 119.300 0.162 0.000 2.397 267 C HA 0.724 5.187 4.460 0.005 0.000 0.343 267 C C 0.629 175.756 174.990 0.228 0.000 1.188 267 C CA -0.647 58.479 59.018 0.180 0.000 1.992 267 C CB 0.736 28.582 27.740 0.177 0.000 2.358 267 C HN 0.305 nan 8.230 nan 0.000 0.518 268 I N 1.584 122.287 120.570 0.223 0.000 2.465 268 I HA 0.535 4.709 4.170 0.005 0.000 0.291 268 I C 0.851 177.109 176.117 0.235 0.000 1.014 268 I CA 0.200 61.667 61.300 0.279 0.000 1.093 268 I CB 1.528 39.688 38.000 0.267 0.000 1.267 268 I HN 0.971 nan 8.210 nan 0.000 0.431 269 G N 4.294 113.262 108.800 0.280 0.000 2.225 269 G HA2 -0.162 3.801 3.960 0.005 0.000 0.264 269 G HA3 -0.162 3.801 3.960 0.005 0.000 0.264 269 G C -0.389 174.620 174.900 0.182 0.000 1.060 269 G CA -0.287 44.943 45.100 0.217 0.000 0.833 269 G HN 0.412 nan 8.290 nan 0.000 0.498 270 V N 0.067 120.112 119.914 0.220 0.000 2.459 270 V HA 0.593 4.716 4.120 0.005 0.000 0.295 270 V C 0.211 176.470 176.094 0.276 0.000 1.029 270 V CA -0.666 61.768 62.300 0.223 0.000 0.874 270 V CB 1.834 33.801 31.823 0.241 0.000 0.985 270 V HN 0.407 nan 8.190 nan 0.000 0.438 271 E N 3.055 123.410 120.200 0.259 0.000 2.210 271 E HA 0.571 4.924 4.350 0.005 0.000 0.266 271 E C -1.491 175.315 176.600 0.343 0.000 0.883 271 E CA -0.684 55.895 56.400 0.298 0.000 0.761 271 E CB 2.744 32.650 29.700 0.342 0.000 1.156 271 E HN 0.405 nan 8.360 nan 0.000 0.412 272 V N 4.009 124.103 119.914 0.300 0.000 2.370 272 V HA 0.226 4.349 4.120 0.005 0.000 0.283 272 V C -0.326 175.823 176.094 0.091 0.000 1.023 272 V CA -0.558 61.876 62.300 0.223 0.000 0.857 272 V CB 0.882 32.823 31.823 0.196 0.000 0.985 272 V HN 0.633 nan 8.190 nan 0.000 0.443 273 H N 5.010 124.109 119.070 0.048 0.000 2.495 273 H HA 0.485 5.044 4.556 0.005 0.000 0.348 273 H C 0.204 175.539 175.328 0.010 0.000 1.113 273 H CA -0.679 55.387 56.048 0.030 0.000 1.195 273 H CB 1.442 31.228 29.762 0.041 0.000 1.521 273 H HN 0.580 nan 8.280 nan 0.000 0.509 274 R N 0.153 120.697 120.500 0.073 0.000 3.525 274 R HA -0.164 4.179 4.340 0.005 0.000 0.276 274 R C -0.107 176.208 176.300 0.025 0.000 1.116 274 R CA 0.395 56.530 56.100 0.059 0.000 0.745 274 R CB -1.629 28.731 30.300 0.100 0.000 1.185 274 R HN 0.594 nan 8.270 nan 0.000 0.454 275 A N 0.742 123.511 122.820 -0.085 0.000 2.386 275 A HA 0.607 4.930 4.320 0.005 0.000 0.248 275 A C 0.511 178.036 177.584 -0.098 0.000 1.082 275 A CA 0.239 52.177 52.037 -0.164 0.000 0.789 275 A CB 0.738 19.347 19.000 -0.651 0.000 1.025 275 A HN 0.328 nan 8.150 nan 0.000 0.490 276 S N -1.025 114.692 115.700 0.028 0.000 2.790 276 S HA 0.953 5.426 4.470 0.005 0.000 0.292 276 S C 0.003 174.439 174.600 -0.272 0.000 1.197 276 S CA -0.149 58.045 58.200 -0.009 0.000 0.851 276 S CB 1.633 64.897 63.200 0.107 0.000 1.217 276 S HN 2.269 nan 8.310 nan 0.000 0.526 277 G N -0.402 107.985 108.800 -0.688 0.000 2.359 277 G HA2 0.418 4.382 3.960 0.005 0.000 0.293 277 G HA3 0.418 4.382 3.960 0.005 0.000 0.293 277 G C -2.650 171.961 174.900 -0.482 0.000 1.300 277 G CA -0.916 43.487 45.100 -1.162 0.000 0.888 277 G HN 0.636 nan 8.290 nan 0.000 0.541 278 L N 0.582 121.642 121.223 -0.271 0.000 2.409 278 L HA 0.556 4.900 4.340 0.005 0.000 0.272 278 L C 0.714 177.590 176.870 0.010 0.000 0.980 278 L CA -0.876 53.961 54.840 -0.005 0.000 0.826 278 L CB 1.854 43.984 42.059 0.119 0.000 1.268 278 L HN 0.717 nan 8.230 nan 0.000 0.407 279 M N 1.146 120.770 119.600 0.040 0.000 2.302 279 M HA -0.201 4.282 4.480 0.005 0.000 0.200 279 M C -0.113 176.180 176.300 -0.013 0.000 0.366 279 M CA 0.760 56.080 55.300 0.033 0.000 0.440 279 M CB -1.812 30.806 32.600 0.030 0.000 1.475 279 M HN 0.706 nan 8.290 nan 0.000 0.905 280 A N -0.120 122.679 122.820 -0.036 0.000 2.312 280 A HA 0.885 5.209 4.320 0.005 0.000 0.326 280 A C 0.685 178.143 177.584 -0.211 0.000 1.172 280 A CA 0.308 52.253 52.037 -0.153 0.000 0.821 280 A CB 1.307 20.227 19.000 -0.132 0.000 1.166 280 A HN 0.732 nan 8.150 nan 0.000 0.493 281 G N -0.332 108.169 108.800 -0.500 0.000 2.642 281 G HA2 0.680 4.644 3.960 0.005 0.000 0.293 281 G HA3 0.680 4.644 3.960 0.005 0.000 0.293 281 G C -1.546 172.706 174.900 -1.080 0.000 1.341 281 G CA -0.496 44.303 45.100 -0.500 0.000 0.916 281 G HN 0.456 nan 8.290 nan 0.000 0.474 282 F N 0.150 120.001 119.950 -0.165 0.000 2.562 282 F HA 0.552 5.082 4.527 0.005 0.000 0.319 282 F C -0.519 175.086 175.800 -0.325 0.000 1.154 282 F CA -0.794 57.045 58.000 -0.268 0.000 0.931 282 F CB 2.500 41.388 39.000 -0.187 0.000 1.198 282 F HN 0.388 nan 8.300 nan 0.000 0.444 283 L N 4.483 125.488 121.223 -0.365 0.000 2.376 283 L HA 0.677 5.021 4.340 0.005 0.000 0.275 283 L C -1.829 174.757 176.870 -0.474 0.000 0.987 283 L CA -0.665 53.978 54.840 -0.329 0.000 0.828 283 L CB 0.916 42.816 42.059 -0.265 0.000 1.249 283 L HN 0.375 nan 8.230 nan 0.000 0.409 284 F N 4.695 124.440 119.950 -0.342 0.000 2.332 284 F HA 0.546 5.075 4.527 0.004 0.000 0.368 284 F C 0.400 176.110 175.800 -0.150 0.000 1.110 284 F CA -0.408 57.458 58.000 -0.222 0.000 1.087 284 F CB 0.991 39.842 39.000 -0.247 0.000 1.235 284 F HN 0.416 nan 8.300 nan 0.000 0.470 285 R N 1.907 122.412 120.500 0.008 0.000 2.265 285 R HA 0.518 4.862 4.340 0.005 0.000 0.328 285 R C 0.772 177.069 176.300 -0.005 0.000 0.969 285 R CA -0.053 56.030 56.100 -0.030 0.000 0.832 285 R CB 1.044 31.302 30.300 -0.070 0.000 1.139 285 R HN 0.878 nan 8.270 nan 0.000 0.457 286 G N 3.064 111.844 108.800 -0.034 0.000 2.249 286 G HA2 -0.287 3.676 3.960 0.005 0.000 0.273 286 G HA3 -0.287 3.676 3.960 0.005 0.000 0.273 286 G C -0.110 174.763 174.900 -0.044 0.000 1.036 286 G CA 0.270 45.347 45.100 -0.038 0.000 0.824 286 G HN 0.615 nan 8.290 nan 0.000 0.504 287 C N -0.895 118.350 119.300 -0.091 0.000 2.349 287 C HA 0.887 5.350 4.460 0.005 0.000 0.361 287 C C 0.362 175.094 174.990 -0.429 0.000 1.189 287 C CA -0.639 58.362 59.018 -0.029 0.000 2.155 287 C CB 1.228 29.091 27.740 0.207 0.000 2.336 287 C HN 0.624 nan 8.230 nan 0.000 0.540 288 H N -1.216 117.889 119.070 0.059 0.000 2.851 288 H HA 0.500 5.059 4.556 0.004 0.000 0.372 288 H C -0.297 175.002 175.328 -0.049 0.000 1.158 288 H CA -0.693 55.266 56.048 -0.148 0.000 1.159 288 H CB 0.541 30.230 29.762 -0.122 0.000 1.757 288 H HN 0.571 nan 8.280 nan 0.000 0.546 289 F N -1.174 118.847 119.950 0.118 0.000 3.091 289 F HA -0.281 4.250 4.527 0.006 0.000 0.288 289 F C -0.289 175.561 175.800 0.083 0.000 0.907 289 F CA -0.101 57.955 58.000 0.092 0.000 1.028 289 F CB -2.246 36.818 39.000 0.106 0.000 1.022 289 F HN 0.342 nan 8.300 nan 0.000 0.665 290 C N 0.533 119.878 119.300 0.075 0.000 2.397 290 C HA 0.796 5.259 4.460 0.005 0.000 0.343 290 C C 0.414 175.369 174.990 -0.059 0.000 1.188 290 C CA -1.102 57.964 59.018 0.080 0.000 1.992 290 C CB 2.000 29.832 27.740 0.153 0.000 2.358 290 C HN 0.327 nan 8.230 nan 0.000 0.518 291 K N 1.349 121.748 120.400 -0.001 0.000 2.464 291 K HA 0.569 4.892 4.320 0.005 0.000 0.253 291 K C -1.260 175.341 176.600 0.003 0.000 0.933 291 K CA -0.705 55.581 56.287 -0.001 0.000 0.801 291 K CB 1.955 34.465 32.500 0.018 0.000 1.271 291 K HN 0.436 nan 8.250 nan 0.000 0.430 292 M N 3.104 122.721 119.600 0.029 0.000 2.047 292 M HA 0.249 4.732 4.480 0.005 0.000 0.342 292 M C -1.699 174.558 176.300 -0.071 0.000 1.058 292 M CA -0.627 54.684 55.300 0.017 0.000 0.991 292 M CB 0.994 33.614 32.600 0.034 0.000 1.474 292 M HN 0.347 nan 8.290 nan 0.000 0.419 293 V N 5.047 124.831 119.914 -0.217 0.000 2.459 293 V HA 0.403 4.526 4.120 0.005 0.000 0.295 293 V C -0.198 175.786 176.094 -0.184 0.000 1.029 293 V CA -0.632 61.487 62.300 -0.302 0.000 0.874 293 V CB 1.697 33.060 31.823 -0.767 0.000 0.985 293 V HN 0.869 nan 8.190 nan 0.000 0.438 294 D N 2.206 122.579 120.400 -0.045 0.000 2.708 294 D HA -0.181 4.462 4.640 0.005 0.000 0.236 294 D C 0.678 176.989 176.300 0.019 0.000 1.146 294 D CA 1.211 55.223 54.000 0.020 0.000 0.662 294 D CB -0.728 40.098 40.800 0.043 0.000 1.059 294 D HN 1.019 nan 8.370 nan 0.000 0.428 295 A N 0.756 123.590 122.820 0.023 0.000 2.580 295 A HA 0.016 4.340 4.320 0.005 0.000 0.244 295 A C 1.021 178.623 177.584 0.029 0.000 1.045 295 A CA 0.327 52.360 52.037 -0.007 0.000 0.761 295 A CB 0.139 19.167 19.000 0.047 0.000 0.962 295 A HN 0.246 nan 8.150 nan 0.000 0.512 296 N N 2.066 120.775 118.700 0.014 0.000 3.250 296 N HA 0.031 4.774 4.740 0.005 0.000 0.307 296 N C 0.180 175.725 175.510 0.059 0.000 1.355 296 N CA 0.078 53.156 53.050 0.046 0.000 1.192 296 N CB -0.850 37.677 38.487 0.067 0.000 1.478 296 N HN 0.683 nan 8.380 nan 0.000 0.543 297 N N 0.294 119.025 118.700 0.052 0.000 2.714 297 N HA -0.130 4.614 4.740 0.005 0.000 0.253 297 N C -2.547 173.017 175.510 0.090 0.000 1.024 297 N CA 0.226 53.313 53.050 0.061 0.000 0.726 297 N CB -0.334 38.182 38.487 0.050 0.000 0.908 297 N HN 0.412 nan 8.380 nan 0.000 0.542 298 P HA 0.058 nan 4.420 nan 0.000 0.269 298 P C -0.319 177.072 177.300 0.152 0.000 1.209 298 P CA 0.019 63.188 63.100 0.115 0.000 0.776 298 P CB 1.087 32.922 31.700 0.225 0.000 0.876 299 S N 1.593 117.387 115.700 0.156 0.000 2.438 299 S HA 0.532 5.006 4.470 0.005 0.000 0.293 299 S C 0.530 175.251 174.600 0.201 0.000 1.141 299 S CA -0.539 57.814 58.200 0.255 0.000 1.080 299 S CB -0.194 63.186 63.200 0.299 0.000 0.978 299 S HN 0.585 nan 8.310 nan 0.000 0.479 300 G N 2.932 111.873 108.800 0.234 0.000 2.562 300 G HA2 0.579 4.542 3.960 0.005 0.000 0.275 300 G HA3 0.579 4.542 3.960 0.005 0.000 0.275 300 G C 0.449 175.435 174.900 0.143 0.000 1.196 300 G CA -0.209 44.989 45.100 0.164 0.000 0.908 300 G HN 0.909 nan 8.290 nan 0.000 0.524 301 G N -0.738 108.115 108.800 0.089 0.000 3.099 301 G HA2 0.405 4.368 3.960 0.005 0.000 0.151 301 G HA3 0.405 4.368 3.960 0.005 0.000 0.151 301 G C 1.029 175.982 174.900 0.088 0.000 1.265 301 G CA 0.250 45.397 45.100 0.079 0.000 0.981 301 G HN 0.638 nan 8.290 nan 0.000 0.601 302 K N -0.110 120.330 120.400 0.067 0.000 2.103 302 K HA 0.044 4.367 4.320 0.005 0.000 0.204 302 K C 0.426 177.054 176.600 0.047 0.000 1.052 302 K CA 0.989 57.318 56.287 0.070 0.000 0.945 302 K CB -0.203 32.332 32.500 0.058 0.000 0.722 302 K HN 0.319 nan 8.250 nan 0.000 0.443 303 D N 0.002 120.415 120.400 0.022 0.000 2.423 303 D HA 0.225 4.868 4.640 0.005 0.000 0.255 303 D C 0.001 176.312 176.300 0.018 0.000 1.174 303 D CA 0.120 54.126 54.000 0.011 0.000 1.008 303 D CB 0.521 41.306 40.800 -0.024 0.000 1.101 303 D HN 0.306 nan 8.370 nan 0.000 0.516 304 G N -0.113 108.702 108.800 0.025 0.000 2.474 304 G HA2 0.103 4.066 3.960 0.005 0.000 0.233 304 G HA3 0.103 4.066 3.960 0.005 0.000 0.233 304 G C 1.297 176.212 174.900 0.024 0.000 1.278 304 G CA -0.276 44.846 45.100 0.037 0.000 0.861 304 G HN 0.441 nan 8.290 nan 0.000 0.567 305 I N 0.886 121.496 120.570 0.065 0.000 2.233 305 I HA 0.044 4.217 4.170 0.005 0.000 0.243 305 I C 0.683 176.887 176.117 0.145 0.000 1.093 305 I CA 1.114 62.485 61.300 0.119 0.000 1.380 305 I CB -0.171 37.937 38.000 0.180 0.000 1.067 305 I HN 0.255 nan 8.210 nan 0.000 0.413 306 I N 0.411 121.014 120.570 0.055 0.000 2.447 306 I HA 0.267 4.440 4.170 0.005 0.000 0.287 306 I C -0.917 175.092 176.117 -0.179 0.000 1.023 306 I CA -0.141 61.139 61.300 -0.034 0.000 1.083 306 I CB 1.955 39.899 38.000 -0.093 0.000 1.245 306 I HN -0.137 nan 8.210 nan 0.000 0.434 307 T N 5.746 120.146 114.554 -0.257 0.000 2.879 307 T HA 0.527 4.880 4.350 0.005 0.000 0.290 307 T C -0.756 173.665 174.700 -0.465 0.000 0.993 307 T CA -0.402 61.518 62.100 -0.300 0.000 0.975 307 T CB 0.914 69.666 68.868 -0.193 0.000 0.981 307 T HN 0.088 nan 8.240 nan 0.000 0.439 308 F N 2.747 122.513 119.950 -0.307 0.000 2.332 308 F HA 0.399 4.929 4.527 0.004 0.000 0.368 308 F C 0.705 176.402 175.800 -0.171 0.000 1.110 308 F CA -0.816 57.049 58.000 -0.224 0.000 1.087 308 F CB 1.054 39.850 39.000 -0.340 0.000 1.235 308 F HN 0.391 nan 8.300 nan 0.000 0.470 309 E N 3.287 123.472 120.200 -0.024 0.000 2.165 309 E HA 0.305 4.658 4.350 0.005 0.000 0.266 309 E C -1.128 175.414 176.600 -0.096 0.000 0.889 309 E CA -0.460 55.874 56.400 -0.110 0.000 0.756 309 E CB 0.998 30.585 29.700 -0.189 0.000 1.131 309 E HN 0.631 nan 8.360 nan 0.000 0.411 310 N N 4.631 123.256 118.700 -0.124 0.000 2.642 310 N HA 0.204 4.948 4.740 0.005 0.000 0.308 310 N C 0.627 176.010 175.510 -0.212 0.000 1.914 310 N CA -0.052 52.910 53.050 -0.147 0.000 0.893 310 N CB 0.656 39.061 38.487 -0.136 0.000 1.322 310 N HN 0.390 nan 8.380 nan 0.000 0.490 311 L N -1.275 119.828 121.223 -0.200 0.000 2.217 311 L HA 0.084 4.427 4.340 0.005 0.000 0.211 311 L C 0.949 177.711 176.870 -0.179 0.000 1.107 311 L CA 0.879 55.589 54.840 -0.218 0.000 0.783 311 L CB 0.039 41.986 42.059 -0.187 0.000 0.919 311 L HN 0.185 nan 8.230 nan 0.000 0.442 312 S N -1.276 114.348 115.700 -0.127 0.000 2.578 312 S HA 0.664 5.137 4.470 0.005 0.000 0.301 312 S C 0.146 174.717 174.600 -0.048 0.000 1.091 312 S CA 0.032 58.183 58.200 -0.082 0.000 1.032 312 S CB 1.379 64.547 63.200 -0.054 0.000 1.064 312 S HN 0.474 nan 8.310 nan 0.000 0.508 313 G N 3.393 112.182 108.800 -0.018 0.000 2.584 313 G HA2 -0.154 3.809 3.960 0.005 0.000 0.229 313 G HA3 -0.154 3.809 3.960 0.005 0.000 0.229 313 G C -1.211 173.720 174.900 0.052 0.000 1.320 313 G CA -0.175 44.947 45.100 0.037 0.000 0.891 313 G HN 0.722 nan 8.290 nan 0.000 0.573 314 D N 0.024 120.504 120.400 0.134 0.000 2.362 314 D HA 0.386 5.029 4.640 0.005 0.000 0.242 314 D C 0.558 177.022 176.300 0.274 0.000 1.132 314 D CA -0.004 54.107 54.000 0.186 0.000 0.907 314 D CB 0.246 41.105 40.800 0.098 0.000 1.195 314 D HN 0.431 nan 8.370 nan 0.000 0.429 315 W N 0.813 122.167 121.300 0.091 0.000 2.314 315 W HA 0.224 4.886 4.660 0.003 0.000 0.339 315 W C 1.408 178.008 176.519 0.135 0.000 1.293 315 W CA 0.056 57.446 57.345 0.075 0.000 1.288 315 W CB 0.133 29.604 29.460 0.019 0.000 1.186 315 W HN 0.248 nan 8.180 nan 0.000 0.566 316 G N 2.865 111.791 108.800 0.209 0.000 2.398 316 G HA2 0.358 4.321 3.960 0.005 0.000 0.246 316 G HA3 0.358 4.321 3.960 0.005 0.000 0.246 316 G C -0.929 173.986 174.900 0.025 0.000 1.289 316 G CA -0.373 44.720 45.100 -0.013 0.000 0.869 316 G HN 0.434 nan 8.290 nan 0.000 0.543 317 K N 0.507 120.845 120.400 -0.104 0.000 2.527 317 K HA 0.538 4.861 4.320 0.005 0.000 0.260 317 K C 0.560 176.724 176.600 -0.727 0.000 0.937 317 K CA -0.055 56.045 56.287 -0.312 0.000 0.826 317 K CB 1.466 33.839 32.500 -0.213 0.000 1.359 317 K HN 1.262 nan 8.250 nan 0.000 0.434 318 G N 1.564 110.007 108.800 -0.594 0.000 2.162 318 G HA2 -0.227 3.737 3.960 0.005 0.000 0.260 318 G HA3 -0.227 3.737 3.960 0.005 0.000 0.260 318 G C -0.705 173.974 174.900 -0.368 0.000 0.976 318 G CA 0.066 44.901 45.100 -0.440 0.000 0.655 318 G HN 0.548 nan 8.290 nan 0.000 0.533 319 N N 0.289 118.608 118.700 -0.635 0.000 2.422 319 N HA 0.616 5.360 4.740 0.005 0.000 0.266 319 N C -0.816 174.126 175.510 -0.947 0.000 1.007 319 N CA 0.114 52.624 53.050 -0.900 0.000 0.941 319 N CB 0.841 38.595 38.487 -1.223 0.000 1.115 319 N HN 0.300 nan 8.380 nan 0.000 0.492 320 Y N -0.383 119.514 120.300 -0.672 0.000 2.512 320 Y HA 0.412 4.966 4.550 0.007 0.000 0.348 320 Y C 0.049 175.880 175.900 -0.116 0.000 0.990 320 Y CA -1.037 56.885 58.100 -0.297 0.000 1.033 320 Y CB 1.554 39.913 38.460 -0.167 0.000 1.259 320 Y HN 0.074 nan 8.280 nan 0.000 0.461 321 V N 4.771 124.809 119.914 0.206 0.000 2.370 321 V HA 0.407 4.530 4.120 0.005 0.000 0.279 321 V C -0.291 175.868 176.094 0.109 0.000 1.029 321 V CA -0.560 61.801 62.300 0.101 0.000 0.870 321 V CB 0.707 32.476 31.823 -0.089 0.000 0.984 321 V HN 0.530 nan 8.190 nan 0.000 0.451 322 I N 4.563 125.174 120.570 0.069 0.000 2.439 322 I HA 0.708 4.881 4.170 0.005 0.000 0.285 322 I C 0.733 176.902 176.117 0.087 0.000 1.021 322 I CA -0.270 61.066 61.300 0.059 0.000 1.091 322 I CB 1.478 39.458 38.000 -0.035 0.000 1.242 322 I HN 0.859 nan 8.210 nan 0.000 0.439 323 G N 4.058 112.951 108.800 0.155 0.000 2.796 323 G HA2 0.248 4.211 3.960 0.005 0.000 0.226 323 G HA3 0.248 4.211 3.960 0.005 0.000 0.226 323 G C 0.128 175.169 174.900 0.234 0.000 1.381 323 G CA -0.161 45.032 45.100 0.155 0.000 0.867 323 G HN 1.595 nan 8.290 nan 0.000 0.552 324 G N -1.071 107.816 108.800 0.145 0.000 2.741 324 G HA2 0.443 4.406 3.960 0.005 0.000 0.222 324 G HA3 0.443 4.406 3.960 0.005 0.000 0.222 324 G C -0.086 174.851 174.900 0.061 0.000 1.364 324 G CA 1.256 46.430 45.100 0.124 0.000 0.866 324 G HN 2.775 nan 8.290 nan 0.000 0.555 325 R N -2.087 118.427 120.500 0.022 0.000 2.716 325 R HA 0.823 5.166 4.340 0.005 0.000 0.271 325 R C -0.441 175.856 176.300 -0.005 0.000 1.028 325 R CA -0.264 55.721 56.100 -0.192 0.000 0.883 325 R CB 1.295 31.491 30.300 -0.174 0.000 1.250 325 R HN 1.691 nan 8.270 nan 0.000 0.465 326 T N -1.596 112.932 114.554 -0.044 0.000 2.883 326 T HA 0.710 5.064 4.350 0.005 0.000 0.296 326 T C -0.723 173.991 174.700 0.023 0.000 1.117 326 T CA -0.833 61.317 62.100 0.083 0.000 1.006 326 T CB 2.025 71.025 68.868 0.219 0.000 1.191 326 T HN 0.513 nan 8.240 nan 0.000 0.508 327 S N 0.736 116.456 115.700 0.033 0.000 2.549 327 S HA 0.762 5.235 4.470 0.005 0.000 0.280 327 S C -1.363 173.205 174.600 -0.054 0.000 1.109 327 S CA -0.604 57.523 58.200 -0.122 0.000 0.905 327 S CB 0.555 63.616 63.200 -0.232 0.000 1.081 327 S HN 0.908 nan 8.310 nan 0.000 0.477 328 Y N 0.048 120.401 120.300 0.089 0.000 2.916 328 Y HA -0.040 4.513 4.550 0.005 0.000 0.465 328 Y C 0.826 176.775 175.900 0.082 0.000 1.210 328 Y CA 0.964 59.128 58.100 0.108 0.000 2.458 328 Y CB -1.534 37.057 38.460 0.218 0.000 1.246 328 Y HN 1.782 nan 8.280 nan 0.000 0.635 329 G N -1.065 107.925 108.800 0.317 0.000 2.719 329 G HA2 0.116 4.079 3.960 0.005 0.000 0.686 329 G HA3 0.116 4.079 3.960 0.005 0.000 0.686 329 G C 0.326 175.276 174.900 0.083 0.000 1.201 329 G CA -0.030 45.175 45.100 0.176 0.000 0.768 329 G HN 1.175 nan 8.290 nan 0.000 0.629 330 S N -0.519 115.236 115.700 0.091 0.000 2.436 330 S HA 0.204 4.677 4.470 0.005 0.000 0.228 330 S C 1.774 176.309 174.600 -0.109 0.000 1.014 330 S CA 1.949 60.162 58.200 0.021 0.000 0.950 330 S CB -0.200 63.097 63.200 0.162 0.000 0.784 330 S HN 1.786 nan 8.310 nan 0.000 0.504 331 V N -2.173 117.705 119.914 -0.059 0.000 5.502 331 V HA 0.599 4.722 4.120 0.005 0.000 0.283 331 V C 0.027 176.083 176.094 -0.063 0.000 1.523 331 V CA -0.921 61.328 62.300 -0.085 0.000 0.749 331 V CB 0.550 32.344 31.823 -0.048 0.000 1.393 331 V HN 0.013 nan 8.190 nan 0.000 0.425 332 S N 0.582 116.259 115.700 -0.038 0.000 2.584 332 S HA 0.375 4.848 4.470 0.005 0.000 0.273 332 S C 1.179 175.804 174.600 0.042 0.000 1.311 332 S CA 0.133 58.324 58.200 -0.015 0.000 1.034 332 S CB 1.324 64.509 63.200 -0.024 0.000 0.939 332 S HN 0.749 nan 8.310 nan 0.000 0.513 333 S N 1.447 117.188 115.700 0.069 0.000 2.357 333 S HA 0.155 4.628 4.470 0.005 0.000 0.221 333 S C 0.733 175.402 174.600 0.114 0.000 1.031 333 S CA 0.714 58.999 58.200 0.141 0.000 0.982 333 S CB -0.027 63.324 63.200 0.251 0.000 0.853 333 S HN 0.882 nan 8.310 nan 0.000 0.458 334 A N 1.499 124.361 122.820 0.070 0.000 2.374 334 A HA 0.688 5.011 4.320 0.005 0.000 0.305 334 A C -0.730 176.874 177.584 0.034 0.000 1.053 334 A CA -0.812 51.194 52.037 -0.052 0.000 0.726 334 A CB 1.219 20.073 19.000 -0.244 0.000 1.229 334 A HN 0.352 nan 8.150 nan 0.000 0.431 335 Q N 0.890 120.658 119.800 -0.053 0.000 2.435 335 Q HA 0.791 5.134 4.340 0.005 0.000 0.282 335 Q C -2.013 173.929 176.000 -0.096 0.000 1.020 335 Q CA -0.675 55.205 55.803 0.128 0.000 0.820 335 Q CB 1.698 30.626 28.738 0.317 0.000 1.436 335 Q HN 0.461 nan 8.270 nan 0.000 0.395 336 F N 0.873 120.981 119.950 0.264 0.000 2.540 336 F HA 0.604 5.133 4.527 0.004 0.000 0.317 336 F C -1.125 174.759 175.800 0.140 0.000 1.104 336 F CA -0.837 57.281 58.000 0.197 0.000 0.913 336 F CB 1.992 41.114 39.000 0.205 0.000 1.170 336 F HN 0.395 nan 8.300 nan 0.000 0.450 337 L N 2.554 123.866 121.223 0.149 0.000 2.381 337 L HA 0.565 4.908 4.340 0.005 0.000 0.274 337 L C 0.253 177.119 176.870 -0.007 0.000 0.988 337 L CA -0.791 54.048 54.840 -0.000 0.000 0.824 337 L CB 1.872 43.763 42.059 -0.280 0.000 1.263 337 L HN 0.619 nan 8.230 nan 0.000 0.410 338 R N 1.954 122.440 120.500 -0.023 0.000 3.333 338 R HA -0.204 4.140 4.340 0.005 0.000 0.256 338 R C -0.801 175.517 176.300 0.030 0.000 1.010 338 R CA 0.401 56.332 56.100 -0.282 0.000 0.680 338 R CB -1.066 28.849 30.300 -0.641 0.000 1.102 338 R HN 0.829 nan 8.270 nan 0.000 0.440 339 N N 0.478 119.376 118.700 0.330 0.000 2.405 339 N HA 0.227 4.970 4.740 0.005 0.000 0.299 339 N C -1.192 174.600 175.510 0.471 0.000 1.075 339 N CA -0.733 52.531 53.050 0.357 0.000 0.884 339 N CB 1.382 39.995 38.487 0.210 0.000 1.194 339 N HN 0.187 nan 8.380 nan 0.000 0.491 340 N N 0.527 119.419 118.700 0.319 0.000 2.519 340 N HA 0.225 4.968 4.740 0.005 0.000 0.286 340 N C 0.325 175.820 175.510 -0.026 0.000 1.079 340 N CA -0.422 52.700 53.050 0.121 0.000 0.878 340 N CB 1.417 39.828 38.487 -0.128 0.000 1.375 340 N HN 0.673 nan 8.380 nan 0.000 0.514 341 G N 1.176 109.939 108.800 -0.062 0.000 2.744 341 G HA2 0.345 4.308 3.960 0.005 0.000 0.211 341 G HA3 0.345 4.308 3.960 0.005 0.000 0.211 341 G C 0.759 175.601 174.900 -0.096 0.000 1.143 341 G CA 0.421 45.447 45.100 -0.124 0.000 0.788 341 G HN 1.035 nan 8.290 nan 0.000 0.534 342 G N -0.830 107.891 108.800 -0.132 0.000 2.855 342 G HA2 -0.189 3.775 3.960 0.005 0.000 0.352 342 G HA3 -0.189 3.775 3.960 0.005 0.000 0.352 342 G C 0.375 175.220 174.900 -0.092 0.000 1.415 342 G CA -0.182 44.778 45.100 -0.233 0.000 0.871 342 G HN 0.131 nan 8.290 nan 0.000 0.543 343 F N 1.066 120.994 119.950 -0.035 0.000 2.250 343 F HA -0.019 4.512 4.527 0.006 0.000 0.301 343 F C 2.747 178.537 175.800 -0.017 0.000 1.077 343 F CA 1.878 59.862 58.000 -0.027 0.000 1.348 343 F CB -0.380 38.603 39.000 -0.028 0.000 1.040 343 F HN 0.689 nan 8.300 nan 0.000 0.509 344 E N 0.598 120.876 120.200 0.131 0.000 2.472 344 E HA -0.200 4.153 4.350 0.005 0.000 0.200 344 E C 0.127 176.766 176.600 0.064 0.000 1.046 344 E CA 0.331 56.784 56.400 0.088 0.000 0.871 344 E CB -0.433 29.310 29.700 0.071 0.000 0.806 344 E HN 0.210 nan 8.360 nan 0.000 0.533 345 R N 1.342 121.867 120.500 0.043 0.000 3.333 345 R HA -0.165 4.178 4.340 0.005 0.000 0.256 345 R C -0.681 175.599 176.300 -0.032 0.000 1.010 345 R CA 1.019 57.118 56.100 -0.001 0.000 0.680 345 R CB -2.856 27.453 30.300 0.016 0.000 1.102 345 R HN 0.285 nan 8.270 nan 0.000 0.440 346 D N 0.560 120.928 120.400 -0.053 0.000 2.563 346 D HA 0.474 5.117 4.640 0.005 0.000 0.222 346 D C 0.576 176.615 176.300 -0.434 0.000 1.145 346 D CA 1.048 55.025 54.000 -0.039 0.000 1.001 346 D CB 0.163 41.014 40.800 0.085 0.000 1.049 346 D HN 0.575 nan 8.370 nan 0.000 0.515 347 G N -0.265 108.007 108.800 -0.880 0.000 2.328 347 G HA2 0.544 4.508 3.960 0.005 0.000 0.299 347 G HA3 0.544 4.508 3.960 0.005 0.000 0.299 347 G C -0.104 174.174 174.900 -1.036 0.000 1.435 347 G CA -0.002 44.267 45.100 -1.385 0.000 0.865 347 G HN 0.736 nan 8.290 nan 0.000 0.601 348 G N -1.288 106.951 108.800 -0.936 0.000 2.301 348 G HA2 0.479 4.442 3.960 0.005 0.000 0.194 348 G HA3 0.479 4.442 3.960 0.005 0.000 0.194 348 G C -1.347 173.395 174.900 -0.264 0.000 1.266 348 G CA 0.240 44.812 45.100 -0.880 0.000 1.210 348 G HN 2.060 nan 8.290 nan 0.000 0.524 349 L N 0.238 121.327 121.223 -0.224 0.000 2.516 349 L HA 0.851 5.194 4.340 0.005 0.000 0.267 349 L C -1.245 175.716 176.870 0.152 0.000 0.957 349 L CA -0.805 54.102 54.840 0.111 0.000 0.860 349 L CB 1.440 43.685 42.059 0.311 0.000 1.265 349 L HN 0.654 nan 8.230 nan 0.000 0.403 350 I N 4.770 125.453 120.570 0.187 0.000 2.569 350 I HA 0.558 4.731 4.170 0.005 0.000 0.290 350 I C 0.845 177.081 176.117 0.198 0.000 1.088 350 I CA -0.433 60.968 61.300 0.167 0.000 1.047 350 I CB 2.100 40.160 38.000 0.100 0.000 1.237 350 I HN 0.773 nan 8.210 nan 0.000 0.421 351 G N 4.086 113.008 108.800 0.204 0.000 2.176 351 G HA2 -0.300 3.663 3.960 0.005 0.000 0.252 351 G HA3 -0.300 3.663 3.960 0.005 0.000 0.252 351 G C -0.380 174.664 174.900 0.241 0.000 1.024 351 G CA -0.025 45.182 45.100 0.179 0.000 0.755 351 G HN 0.497 nan 8.290 nan 0.000 0.507 352 F N 1.382 121.413 119.950 0.135 0.000 2.425 352 F HA 0.746 5.277 4.527 0.006 0.000 0.331 352 F C 0.261 176.136 175.800 0.125 0.000 1.085 352 F CA -0.420 57.657 58.000 0.128 0.000 1.028 352 F CB 1.999 41.096 39.000 0.162 0.000 1.177 352 F HN 0.001 nan 8.300 nan 0.000 0.487 353 T N 3.549 117.625 114.554 -0.796 0.000 2.824 353 T HA 0.403 4.756 4.350 0.005 0.000 0.282 353 T C -1.016 173.062 174.700 -1.036 0.000 0.993 353 T CA -0.662 61.045 62.100 -0.655 0.000 0.967 353 T CB 1.250 69.931 68.868 -0.312 0.000 0.960 353 T HN 0.601 nan 8.240 nan 0.000 0.441 354 S N 2.919 118.291 115.700 -0.548 0.000 2.478 354 S HA 0.620 5.094 4.470 0.005 0.000 0.312 354 S C -1.426 173.129 174.600 -0.076 0.000 1.094 354 S CA -0.665 57.374 58.200 -0.269 0.000 1.081 354 S CB 0.552 63.725 63.200 -0.043 0.000 1.007 354 S HN 0.642 nan 8.310 nan 0.000 0.475 355 Y N 4.523 124.719 120.300 -0.174 0.000 2.364 355 Y HA 0.589 5.142 4.550 0.006 0.000 0.340 355 Y C 0.352 176.154 175.900 -0.163 0.000 0.975 355 Y CA -0.639 57.369 58.100 -0.153 0.000 1.089 355 Y CB 1.059 39.391 38.460 -0.214 0.000 1.192 355 Y HN 0.944 nan 8.280 nan 0.000 0.454 356 R N 3.209 123.222 120.500 -0.813 0.000 3.333 356 R HA -0.187 4.157 4.340 0.005 0.000 0.256 356 R C -1.062 175.077 176.300 -0.269 0.000 1.010 356 R CA 0.695 56.353 56.100 -0.737 0.000 0.680 356 R CB -1.752 27.676 30.300 -1.453 0.000 1.102 356 R HN 0.870 nan 8.270 nan 0.000 0.440 357 A N 0.040 122.778 122.820 -0.136 0.000 2.540 357 A HA 0.390 4.713 4.320 0.005 0.000 0.239 357 A C 1.717 179.244 177.584 -0.094 0.000 1.061 357 A CA 0.389 52.385 52.037 -0.068 0.000 0.758 357 A CB 0.202 19.180 19.000 -0.036 0.000 0.991 357 A HN 0.673 nan 8.150 nan 0.000 0.502 358 G N 1.075 109.735 108.800 -0.235 0.000 2.471 358 G HA2 0.009 3.972 3.960 0.005 0.000 0.219 358 G HA3 0.009 3.972 3.960 0.005 0.000 0.219 358 G C 0.924 175.731 174.900 -0.155 0.000 1.125 358 G CA 1.255 46.027 45.100 -0.547 0.000 0.775 358 G HN 0.827 nan 8.290 nan 0.000 0.548 359 E N -1.099 119.042 120.200 -0.099 0.000 3.376 359 E HA 0.337 4.691 4.350 0.005 0.000 0.294 359 E C -0.072 176.534 176.600 0.010 0.000 0.882 359 E CA -0.354 55.999 56.400 -0.078 0.000 1.130 359 E CB 0.554 30.047 29.700 -0.346 0.000 2.830 359 E HN 0.119 nan 8.360 nan 0.000 0.562 360 S N -1.063 114.595 115.700 -0.070 0.000 2.607 360 S HA 0.459 4.932 4.470 0.005 0.000 0.303 360 S C 0.707 175.271 174.600 -0.059 0.000 1.086 360 S CA -0.145 58.023 58.200 -0.052 0.000 0.995 360 S CB 1.504 64.650 63.200 -0.090 0.000 1.084 360 S HN 0.440 nan 8.310 nan 0.000 0.507 361 G N 1.391 110.132 108.800 -0.099 0.000 2.414 361 G HA2 0.105 4.068 3.960 0.005 0.000 0.215 361 G HA3 0.105 4.068 3.960 0.005 0.000 0.215 361 G C -0.120 174.759 174.900 -0.035 0.000 1.188 361 G CA 0.889 45.933 45.100 -0.093 0.000 0.783 361 G HN 0.703 nan 8.290 nan 0.000 0.537 362 V N 0.016 119.844 119.914 -0.144 0.000 2.569 362 V HA 0.522 4.645 4.120 0.005 0.000 0.301 362 V C -0.680 175.405 176.094 -0.015 0.000 1.044 362 V CA -0.940 61.352 62.300 -0.014 0.000 0.874 362 V CB 1.970 33.800 31.823 0.012 0.000 1.002 362 V HN 0.275 nan 8.190 nan 0.000 0.424 363 K N 2.932 123.378 120.400 0.077 0.000 2.507 363 K HA 0.632 4.955 4.320 0.005 0.000 0.252 363 K C -0.365 176.351 176.600 0.192 0.000 0.943 363 K CA -0.384 55.919 56.287 0.026 0.000 0.808 363 K CB 1.906 34.361 32.500 -0.076 0.000 1.142 363 K HN 0.815 nan 8.250 nan 0.000 0.426 364 T N 0.718 115.325 114.554 0.088 0.000 2.744 364 T HA 0.314 4.667 4.350 0.005 0.000 0.291 364 T C -0.099 174.723 174.700 0.203 0.000 0.957 364 T CA -0.689 61.543 62.100 0.220 0.000 1.002 364 T CB 0.141 69.064 68.868 0.090 0.000 0.919 364 T HN 0.384 nan 8.240 nan 0.000 0.468 365 W N 2.458 123.803 121.300 0.075 0.000 2.123 365 W HA 0.392 5.056 4.660 0.005 0.000 0.351 365 W C 0.604 177.144 176.519 0.035 0.000 1.292 365 W CA -0.058 57.307 57.345 0.034 0.000 1.263 365 W CB 0.315 29.789 29.460 0.024 0.000 1.165 365 W HN 0.650 nan 8.180 nan 0.000 0.590 366 Q N 1.168 121.070 119.800 0.169 0.000 2.348 366 Q HA 0.665 5.009 4.340 0.005 0.000 0.271 366 Q C 0.494 176.584 176.000 0.151 0.000 1.067 366 Q CA -0.034 55.841 55.803 0.121 0.000 0.839 366 Q CB 1.863 30.625 28.738 0.041 0.000 1.354 366 Q HN 0.746 nan 8.270 nan 0.000 0.447 367 G N 0.418 109.292 108.800 0.122 0.000 2.645 367 G HA2 -0.231 3.733 3.960 0.005 0.000 0.239 367 G HA3 -0.231 3.733 3.960 0.005 0.000 0.239 367 G C -0.701 174.268 174.900 0.116 0.000 1.331 367 G CA -0.440 44.724 45.100 0.106 0.000 0.890 367 G HN 0.608 nan 8.290 nan 0.000 0.572 368 T N 0.339 114.947 114.554 0.090 0.000 2.817 368 T HA 0.537 4.891 4.350 0.005 0.000 0.293 368 T C 0.115 174.858 174.700 0.071 0.000 0.964 368 T CA -0.028 62.112 62.100 0.067 0.000 1.085 368 T CB 1.543 70.440 68.868 0.049 0.000 0.921 368 T HN 1.014 nan 8.240 nan 0.000 0.502 369 V N 3.336 123.270 119.914 0.034 0.000 2.531 369 V HA 0.687 4.810 4.120 0.005 0.000 0.301 369 V C 0.991 177.064 176.094 -0.036 0.000 1.034 369 V CA 0.154 62.456 62.300 0.003 0.000 0.865 369 V CB 0.859 32.648 31.823 -0.056 0.000 0.995 369 V HN 1.197 nan 8.190 nan 0.000 0.424 370 G N 5.151 113.935 108.800 -0.026 0.000 2.602 370 G HA2 -0.315 3.648 3.960 0.005 0.000 0.310 370 G HA3 -0.315 3.648 3.960 0.005 0.000 0.310 370 G C 0.862 175.751 174.900 -0.017 0.000 1.183 370 G CA 0.910 45.992 45.100 -0.030 0.000 0.979 370 G HN 1.643 nan 8.290 nan 0.000 0.545 371 S N -0.957 114.728 115.700 -0.026 0.000 2.593 371 S HA 0.611 5.085 4.470 0.005 0.000 0.236 371 S C 0.439 175.029 174.600 -0.016 0.000 0.991 371 S CA 1.208 59.399 58.200 -0.015 0.000 0.963 371 S CB 0.901 64.091 63.200 -0.016 0.000 0.865 371 S HN 1.405 nan 8.310 nan 0.000 0.488 372 T N 0.705 115.241 114.554 -0.029 0.000 2.754 372 T HA 0.485 4.838 4.350 0.005 0.000 0.296 372 T C -0.992 173.688 174.700 -0.032 0.000 1.205 372 T CA -0.249 61.829 62.100 -0.037 0.000 1.009 372 T CB 1.699 70.518 68.868 -0.082 0.000 1.368 372 T HN 0.107 nan 8.240 nan 0.000 0.509 373 T N 0.879 115.413 114.554 -0.032 0.000 2.907 373 T HA 0.358 4.711 4.350 0.005 0.000 0.298 373 T C 1.225 175.885 174.700 -0.067 0.000 1.017 373 T CA 0.366 62.471 62.100 0.009 0.000 1.118 373 T CB 0.338 69.272 68.868 0.110 0.000 0.948 373 T HN 0.660 nan 8.240 nan 0.000 0.531 374 S N 4.028 119.743 115.700 0.026 0.000 2.554 374 S HA 0.298 4.771 4.470 0.005 0.000 0.226 374 S C 0.681 175.363 174.600 0.136 0.000 0.980 374 S CA -0.664 57.553 58.200 0.028 0.000 0.939 374 S CB 0.093 63.359 63.200 0.110 0.000 0.832 374 S HN 0.692 nan 8.310 nan 0.000 0.486 375 R N 1.681 122.289 120.500 0.180 0.000 2.738 375 R HA 0.439 4.783 4.340 0.005 0.000 0.275 375 R C -0.260 176.254 176.300 0.356 0.000 1.121 375 R CA -0.169 56.077 56.100 0.243 0.000 1.207 375 R CB 0.187 30.625 30.300 0.229 0.000 1.141 375 R HN 0.356 nan 8.270 nan 0.000 0.571 376 N N -0.066 118.779 118.700 0.242 0.000 2.331 376 N HA 0.291 5.035 4.740 0.005 0.000 0.280 376 N C -1.641 173.916 175.510 0.077 0.000 1.155 376 N CA -0.517 52.739 53.050 0.343 0.000 0.822 376 N CB 2.037 40.721 38.487 0.327 0.000 1.619 376 N HN 0.353 nan 8.380 nan 0.000 0.476 377 Y N 0.030 120.477 120.300 0.244 0.000 2.545 377 Y HA 0.335 4.888 4.550 0.004 0.000 0.348 377 Y C 0.496 176.422 175.900 0.043 0.000 1.002 377 Y CA -0.717 57.383 58.100 0.001 0.000 1.039 377 Y CB 1.248 39.636 38.460 -0.120 0.000 1.271 377 Y HN 0.490 nan 8.280 nan 0.000 0.467 378 N N 0.957 119.726 118.700 0.115 0.000 2.735 378 N HA -0.189 4.554 4.740 0.005 0.000 0.248 378 N C -1.434 174.133 175.510 0.095 0.000 1.083 378 N CA 0.767 53.889 53.050 0.121 0.000 0.703 378 N CB -1.097 37.431 38.487 0.069 0.000 1.005 378 N HN 0.527 nan 8.380 nan 0.000 0.550 379 L N 0.369 121.737 121.223 0.242 0.000 2.334 379 L HA 0.347 4.690 4.340 0.005 0.000 0.272 379 L C 0.886 177.536 176.870 -0.368 0.000 1.020 379 L CA -0.734 53.959 54.840 -0.246 0.000 0.812 379 L CB 1.384 43.077 42.059 -0.611 0.000 1.264 379 L HN -0.039 nan 8.230 nan 0.000 0.439 380 Q N 1.557 121.019 119.800 -0.562 0.000 2.261 380 Q HA 0.436 4.780 4.340 0.005 0.000 0.252 380 Q C -1.608 173.868 176.000 -0.873 0.000 0.915 380 Q CA -0.138 55.398 55.803 -0.444 0.000 0.915 380 Q CB 1.478 30.098 28.738 -0.197 0.000 1.204 380 Q HN 0.304 nan 8.270 nan 0.000 0.421 381 F N 2.271 122.209 119.950 -0.021 0.000 2.646 381 F HA 0.461 4.990 4.527 0.005 0.000 0.364 381 F C -0.120 175.687 175.800 0.012 0.000 1.137 381 F CA -0.567 57.444 58.000 0.019 0.000 1.085 381 F CB 1.084 40.083 39.000 -0.001 0.000 1.331 381 F HN 0.257 nan 8.300 nan 0.000 0.472 382 R N 0.935 121.526 120.500 0.152 0.000 2.740 382 R HA 0.389 4.732 4.340 0.005 0.000 0.273 382 R C -1.201 175.176 176.300 0.129 0.000 0.998 382 R CA -1.191 54.968 56.100 0.098 0.000 0.900 382 R CB 1.938 32.273 30.300 0.058 0.000 1.223 382 R HN 0.402 nan 8.270 nan 0.000 0.466 383 D N 0.438 120.893 120.400 0.093 0.000 2.708 383 D HA -0.144 4.499 4.640 0.005 0.000 0.236 383 D C -0.977 175.418 176.300 0.157 0.000 1.146 383 D CA 1.256 55.315 54.000 0.099 0.000 0.662 383 D CB -0.792 40.057 40.800 0.081 0.000 1.059 383 D HN 0.394 nan 8.370 nan 0.000 0.428 384 S N -1.349 114.483 115.700 0.219 0.000 2.632 384 S HA 0.824 5.297 4.470 0.005 0.000 0.289 384 S C -0.261 174.554 174.600 0.358 0.000 1.115 384 S CA -0.751 57.650 58.200 0.336 0.000 0.889 384 S CB 3.163 66.689 63.200 0.543 0.000 1.116 384 S HN -0.001 nan 8.310 nan 0.000 0.486 385 V N 1.672 121.760 119.914 0.289 0.000 2.686 385 V HA 0.604 4.727 4.120 0.005 0.000 0.306 385 V C -1.122 175.025 176.094 0.089 0.000 1.065 385 V CA -0.611 61.805 62.300 0.193 0.000 0.894 385 V CB 1.910 33.777 31.823 0.073 0.000 1.004 385 V HN 0.657 nan 8.190 nan 0.000 0.424 386 V N 5.917 125.870 119.914 0.066 0.000 2.483 386 V HA 0.607 4.730 4.120 0.005 0.000 0.297 386 V C -0.440 175.630 176.094 -0.041 0.000 1.027 386 V CA -0.472 61.784 62.300 -0.073 0.000 0.855 386 V CB 1.728 33.395 31.823 -0.261 0.000 0.995 386 V HN 0.812 nan 8.190 nan 0.000 0.424 387 I N 1.356 121.907 120.570 -0.032 0.000 2.509 387 I HA 0.646 4.819 4.170 0.005 0.000 0.293 387 I C -0.420 175.708 176.117 0.018 0.000 1.020 387 I CA -1.032 60.216 61.300 -0.087 0.000 1.088 387 I CB 1.574 39.575 38.000 0.001 0.000 1.267 387 I HN 0.626 nan 8.210 nan 0.000 0.430 388 Y N 2.353 122.715 120.300 0.104 0.000 3.305 388 Y HA -0.142 4.412 4.550 0.005 0.000 0.212 388 Y C -2.162 173.853 175.900 0.191 0.000 1.248 388 Y CA -0.083 58.113 58.100 0.160 0.000 1.359 388 Y CB -2.178 36.192 38.460 -0.149 0.000 1.407 388 Y HN 0.551 nan 8.280 nan 0.000 0.572 389 P HA 0.144 nan 4.420 nan 0.000 0.275 389 P C 1.029 178.400 177.300 0.118 0.000 1.228 389 P CA -0.043 63.129 63.100 0.121 0.000 0.786 389 P CB 1.929 33.645 31.700 0.028 0.000 0.927 390 V N 1.131 121.093 119.914 0.081 0.000 2.427 390 V HA -0.149 3.974 4.120 0.005 0.000 0.248 390 V C 1.411 177.296 176.094 -0.347 0.000 1.051 390 V CA 1.762 63.958 62.300 -0.173 0.000 1.048 390 V CB -1.011 30.863 31.823 0.085 0.000 0.666 390 V HN 0.570 nan 8.190 nan 0.000 0.456 391 W N -0.642 120.522 121.300 -0.227 0.000 4.170 391 W HA 0.333 4.997 4.660 0.007 0.000 0.499 391 W C 0.309 176.722 176.519 -0.176 0.000 3.125 391 W CA -0.012 57.197 57.345 -0.227 0.000 1.311 391 W CB -0.565 28.766 29.460 -0.215 0.000 2.212 391 W HN -0.043 nan 8.180 nan 0.000 0.427 392 D N -0.937 119.536 120.400 0.122 0.000 2.299 392 D HA 0.351 4.994 4.640 0.005 0.000 0.243 392 D C 1.008 177.305 176.300 -0.005 0.000 0.982 392 D CA -0.199 53.825 54.000 0.039 0.000 0.924 392 D CB 1.360 42.181 40.800 0.035 0.000 1.238 392 D HN 0.227 nan 8.370 nan 0.000 0.484 393 G N 0.066 108.875 108.800 0.016 0.000 2.547 393 G HA2 -0.044 3.919 3.960 0.005 0.000 0.214 393 G HA3 -0.044 3.919 3.960 0.005 0.000 0.214 393 G C -0.043 174.698 174.900 -0.265 0.000 1.254 393 G CA 0.488 45.557 45.100 -0.052 0.000 0.817 393 G HN 0.354 nan 8.290 nan 0.000 0.551 394 F N 0.439 120.416 119.950 0.045 0.000 2.467 394 F HA 0.461 4.991 4.527 0.005 0.000 0.336 394 F C -0.817 174.855 175.800 -0.214 0.000 1.123 394 F CA -1.236 56.728 58.000 -0.060 0.000 0.964 394 F CB 2.234 41.232 39.000 -0.002 0.000 1.136 394 F HN -0.008 nan 8.300 nan 0.000 0.447 395 D N 4.667 125.013 120.400 -0.089 0.000 2.462 395 D HA 0.310 4.954 4.640 0.005 0.000 0.249 395 D C -0.274 175.907 176.300 -0.198 0.000 1.117 395 D CA -0.119 53.792 54.000 -0.148 0.000 0.900 395 D CB 0.599 41.319 40.800 -0.133 0.000 1.039 395 D HN 0.541 nan 8.370 nan 0.000 0.516 396 L N 2.402 123.463 121.223 -0.270 0.000 2.872 396 L HA 0.427 4.770 4.340 0.005 0.000 0.245 396 L C 1.350 178.152 176.870 -0.114 0.000 1.211 396 L CA -0.652 54.017 54.840 -0.285 0.000 1.013 396 L CB 0.606 42.416 42.059 -0.414 0.000 1.326 396 L HN 0.284 nan 8.230 nan 0.000 0.525 397 G N -0.486 108.268 108.800 -0.076 0.000 2.572 397 G HA2 0.423 4.387 3.960 0.005 0.000 0.261 397 G HA3 0.423 4.387 3.960 0.005 0.000 0.261 397 G C 0.566 175.490 174.900 0.040 0.000 1.197 397 G CA 0.486 45.589 45.100 0.005 0.000 0.870 397 G HN 0.240 nan 8.290 nan 0.000 0.548 398 A N -0.168 122.693 122.820 0.068 0.000 1.975 398 A HA 0.339 4.662 4.320 0.005 0.000 0.197 398 A C 0.615 178.246 177.584 0.079 0.000 1.537 398 A CA 0.210 52.285 52.037 0.063 0.000 0.972 398 A CB 0.451 19.447 19.000 -0.006 0.000 1.019 398 A HN 0.509 nan 8.150 nan 0.000 0.488 399 D N 1.367 121.819 120.400 0.087 0.000 2.210 399 D HA 0.419 5.062 4.640 0.005 0.000 0.249 399 D C -0.282 176.081 176.300 0.106 0.000 1.062 399 D CA 0.285 54.297 54.000 0.021 0.000 0.891 399 D CB 1.314 41.999 40.800 -0.192 0.000 1.186 399 D HN 0.126 nan 8.370 nan 0.000 0.432 400 T N 1.157 115.752 114.554 0.070 0.000 2.898 400 T HA 0.006 4.360 4.350 0.005 0.000 0.301 400 T C 0.996 175.822 174.700 0.211 0.000 1.049 400 T CA -0.312 61.852 62.100 0.107 0.000 1.095 400 T CB 1.362 70.262 68.868 0.053 0.000 0.976 400 T HN 0.311 nan 8.240 nan 0.000 0.539 401 D N 0.519 121.035 120.400 0.193 0.000 2.394 401 D HA 0.104 4.747 4.640 0.005 0.000 0.237 401 D C 0.600 176.994 176.300 0.156 0.000 1.028 401 D CA 0.657 54.795 54.000 0.232 0.000 0.937 401 D CB 0.154 41.075 40.800 0.200 0.000 1.072 401 D HN 0.419 nan 8.370 nan 0.000 0.457 402 M N 1.120 120.773 119.600 0.088 0.000 2.146 402 M HA 0.109 4.592 4.480 0.005 0.000 0.357 402 M C -0.039 176.290 176.300 0.049 0.000 1.261 402 M CA 0.158 55.493 55.300 0.058 0.000 1.106 402 M CB 0.584 33.201 32.600 0.029 0.000 1.612 402 M HN 0.175 nan 8.290 nan 0.000 0.470 403 N N 3.022 121.752 118.700 0.050 0.000 2.708 403 N HA -0.092 4.651 4.740 0.005 0.000 0.255 403 N C -2.502 173.032 175.510 0.039 0.000 1.046 403 N CA -0.503 52.570 53.050 0.039 0.000 0.715 403 N CB -0.323 38.181 38.487 0.028 0.000 0.895 403 N HN 0.276 nan 8.380 nan 0.000 0.545 404 P HA 0.043 nan 4.420 nan 0.000 0.268 404 P C -0.166 177.149 177.300 0.025 0.000 1.204 404 P CA 0.498 63.619 63.100 0.035 0.000 0.768 404 P CB 0.546 32.262 31.700 0.027 0.000 0.842 405 E N 1.305 121.519 120.200 0.024 0.000 2.492 405 E HA -0.050 4.303 4.350 0.005 0.000 0.266 405 E C 1.035 177.647 176.600 0.020 0.000 1.047 405 E CA 0.366 56.782 56.400 0.026 0.000 0.968 405 E CB -0.039 29.681 29.700 0.033 0.000 0.960 405 E HN 0.403 nan 8.360 nan 0.000 0.452 406 L N 1.230 122.467 121.223 0.023 0.000 2.509 406 L HA 0.087 4.430 4.340 0.005 0.000 0.222 406 L C 0.279 177.164 176.870 0.026 0.000 1.123 406 L CA 0.073 54.925 54.840 0.021 0.000 0.856 406 L CB -0.381 41.690 42.059 0.020 0.000 0.985 406 L HN 0.581 nan 8.230 nan 0.000 0.456 407 D N -1.178 119.242 120.400 0.033 0.000 2.758 407 D HA 0.353 4.996 4.640 0.005 0.000 0.279 407 D C -0.154 176.181 176.300 0.059 0.000 1.111 407 D CA -0.882 53.145 54.000 0.044 0.000 1.109 407 D CB 1.027 41.851 40.800 0.040 0.000 1.428 407 D HN -0.211 nan 8.370 nan 0.000 0.586 408 R N -0.099 120.446 120.500 0.075 0.000 2.818 408 R HA 0.296 4.639 4.340 0.005 0.000 0.258 408 R C -2.635 173.720 176.300 0.092 0.000 1.797 408 R CA -1.308 54.851 56.100 0.098 0.000 1.532 408 R CB 1.795 32.180 30.300 0.142 0.000 1.413 408 R HN 0.372 nan 8.270 nan 0.000 0.622 409 P HA -0.005 nan 4.420 nan 0.000 0.267 409 P C 0.859 178.197 177.300 0.063 0.000 1.205 409 P CA 0.974 64.107 63.100 0.055 0.000 0.765 409 P CB 0.988 32.710 31.700 0.035 0.000 0.828 410 G N 1.370 110.209 108.800 0.065 0.000 2.179 410 G HA2 -0.189 3.774 3.960 0.005 0.000 0.260 410 G HA3 -0.189 3.774 3.960 0.005 0.000 0.260 410 G C 0.016 175.013 174.900 0.162 0.000 0.977 410 G CA 0.315 45.466 45.100 0.086 0.000 0.641 410 G HN 0.639 nan 8.290 nan 0.000 0.533 411 D N -1.691 118.792 120.400 0.139 0.000 2.781 411 D HA 0.522 5.165 4.640 0.005 0.000 0.295 411 D C -0.321 176.028 176.300 0.082 0.000 1.143 411 D CA -0.714 53.371 54.000 0.142 0.000 1.076 411 D CB 0.773 41.743 40.800 0.283 0.000 1.444 411 D HN -0.064 nan 8.370 nan 0.000 0.567 412 Y N 0.963 121.387 120.300 0.207 0.000 2.511 412 Y HA 0.178 4.733 4.550 0.007 0.000 0.332 412 Y C -1.416 174.577 175.900 0.156 0.000 1.177 412 Y CA -0.809 57.407 58.100 0.193 0.000 1.422 412 Y CB -0.003 38.668 38.460 0.352 0.000 1.271 412 Y HN 0.009 nan 8.280 nan 0.000 0.550 413 P HA 0.046 nan 4.420 nan 0.000 0.276 413 P C 0.706 178.084 177.300 0.129 0.000 1.244 413 P CA -0.262 62.929 63.100 0.153 0.000 0.801 413 P CB 1.143 32.897 31.700 0.091 0.000 1.006 414 I N 1.303 121.925 120.570 0.087 0.000 2.335 414 I HA -0.198 3.975 4.170 0.005 0.000 0.251 414 I C 2.198 178.325 176.117 0.016 0.000 1.129 414 I CA 2.259 63.592 61.300 0.056 0.000 1.402 414 I CB -1.922 36.099 38.000 0.034 0.000 1.069 414 I HN 0.436 nan 8.210 nan 0.000 0.424 415 T N -1.623 112.933 114.554 0.003 0.000 2.881 415 T HA -0.245 4.109 4.350 0.005 0.000 0.270 415 T C 1.744 176.389 174.700 -0.090 0.000 1.068 415 T CA 1.317 63.398 62.100 -0.031 0.000 1.131 415 T CB -0.257 68.598 68.868 -0.022 0.000 0.871 415 T HN 0.443 nan 8.240 nan 0.000 0.479 416 Q N -0.311 119.412 119.800 -0.129 0.000 2.134 416 Q HA 0.122 4.465 4.340 0.005 0.000 0.195 416 Q C -0.558 175.095 176.000 -0.579 0.000 0.958 416 Q CA 0.461 56.045 55.803 -0.364 0.000 0.840 416 Q CB 0.424 28.936 28.738 -0.378 0.000 0.918 416 Q HN 0.645 nan 8.270 nan 0.000 0.467 417 Y N 0.573 120.846 120.300 -0.045 0.000 2.329 417 Y HA 0.438 4.991 4.550 0.004 0.000 0.328 417 Y C -2.292 173.581 175.900 -0.044 0.000 0.992 417 Y CA -3.207 54.853 58.100 -0.066 0.000 1.151 417 Y CB 1.518 39.926 38.460 -0.087 0.000 1.150 417 Y HN 0.155 nan 8.280 nan 0.000 0.450 418 P HA -0.020 nan 4.420 nan 0.000 0.271 418 P C -0.254 177.032 177.300 -0.023 0.000 1.244 418 P CA -0.448 62.653 63.100 0.002 0.000 0.793 418 P CB 0.810 32.483 31.700 -0.045 0.000 0.984 419 L N 3.290 124.468 121.223 -0.074 0.000 2.578 419 L HA -0.074 4.269 4.340 0.005 0.000 0.279 419 L C 0.905 177.657 176.870 -0.197 0.000 1.227 419 L CA 1.135 55.849 54.840 -0.210 0.000 0.900 419 L CB -0.935 40.962 42.059 -0.269 0.000 1.144 419 L HN 0.500 nan 8.230 nan 0.000 0.496 420 H N 2.120 121.212 119.070 0.036 0.000 3.415 420 H HA -0.176 4.385 4.556 0.007 0.000 0.213 420 H C 0.220 175.575 175.328 0.044 0.000 1.091 420 H CA 1.312 57.402 56.048 0.069 0.000 1.182 420 H CB -1.165 28.701 29.762 0.175 0.000 1.160 420 H HN 0.814 nan 8.280 nan 0.000 0.319 421 Q N 0.440 120.254 119.800 0.023 0.000 2.141 421 Q HA 0.332 4.676 4.340 0.005 0.000 0.248 421 Q C 0.433 176.386 176.000 -0.078 0.000 0.834 421 Q CA -0.214 55.577 55.803 -0.020 0.000 1.096 421 Q CB 1.125 29.800 28.738 -0.104 0.000 1.189 421 Q HN 0.270 nan 8.270 nan 0.000 0.471 422 L N 3.135 124.301 121.223 -0.095 0.000 2.461 422 L HA 0.141 4.484 4.340 0.005 0.000 0.272 422 L C -1.722 174.971 176.870 -0.296 0.000 1.197 422 L CA -1.468 53.218 54.840 -0.257 0.000 0.836 422 L CB 0.219 42.249 42.059 -0.049 0.000 1.105 422 L HN -0.059 nan 8.230 nan 0.000 0.477 423 P HA 0.109 nan 4.420 nan 0.000 0.225 423 P C 0.718 178.004 177.300 -0.022 0.000 1.813 423 P CA -0.056 62.901 63.100 -0.239 0.000 1.013 423 P CB 0.138 31.629 31.700 -0.347 0.000 1.961 424 L N 0.510 121.650 121.223 -0.139 0.000 2.093 424 L HA -0.151 4.192 4.340 0.005 0.000 0.208 424 L C 0.639 177.304 176.870 -0.342 0.000 1.085 424 L CA 0.752 55.384 54.840 -0.347 0.000 0.755 424 L CB -0.988 40.758 42.059 -0.521 0.000 0.904 424 L HN 0.214 nan 8.230 nan 0.000 0.435 425 N N -1.428 117.166 118.700 -0.177 0.000 2.741 425 N HA -0.180 4.563 4.740 0.005 0.000 0.251 425 N C -0.074 175.426 175.510 -0.017 0.000 1.112 425 N CA 0.650 53.670 53.050 -0.050 0.000 0.750 425 N CB -1.762 36.743 38.487 0.029 0.000 1.119 425 N HN 0.414 nan 8.380 nan 0.000 0.561 426 H N 0.195 119.321 119.070 0.093 0.000 2.852 426 H HA 0.187 4.746 4.556 0.005 0.000 0.362 426 H C 0.666 176.053 175.328 0.098 0.000 1.122 426 H CA -0.041 56.075 56.048 0.115 0.000 1.419 426 H CB 0.631 30.535 29.762 0.238 0.000 1.401 426 H HN 0.127 nan 8.280 nan 0.000 0.609 427 L N 4.045 125.391 121.223 0.204 0.000 2.264 427 L HA 0.318 4.662 4.340 0.005 0.000 0.287 427 L C -0.681 176.272 176.870 0.138 0.000 1.039 427 L CA 0.075 54.986 54.840 0.117 0.000 0.829 427 L CB -0.293 41.795 42.059 0.048 0.000 1.211 427 L HN 0.397 nan 8.230 nan 0.000 0.427 428 I N 4.522 125.181 120.570 0.148 0.000 2.411 428 I HA 0.460 4.634 4.170 0.005 0.000 0.284 428 I C -1.069 175.082 176.117 0.057 0.000 1.012 428 I CA -0.428 60.965 61.300 0.154 0.000 1.119 428 I CB 1.735 39.868 38.000 0.221 0.000 1.261 428 I HN 0.529 nan 8.210 nan 0.000 0.448 429 D N 5.041 125.453 120.400 0.021 0.000 2.803 429 D HA 0.319 4.962 4.640 0.005 0.000 0.218 429 D C -0.846 175.435 176.300 -0.031 0.000 1.245 429 D CA -0.258 53.733 54.000 -0.015 0.000 0.821 429 D CB 1.050 41.853 40.800 0.004 0.000 1.626 429 D HN 0.363 nan 8.370 nan 0.000 0.487 430 N N 1.694 120.363 118.700 -0.051 0.000 2.699 430 N HA -0.138 4.606 4.740 0.005 0.000 0.257 430 N C -1.354 174.135 175.510 -0.035 0.000 1.077 430 N CA 0.736 53.766 53.050 -0.034 0.000 0.702 430 N CB -0.945 37.542 38.487 -0.001 0.000 0.886 430 N HN 0.474 nan 8.380 nan 0.000 0.549 431 L N 0.024 121.186 121.223 -0.102 0.000 2.346 431 L HA 0.697 5.041 4.340 0.005 0.000 0.274 431 L C 0.007 176.867 176.870 -0.017 0.000 1.007 431 L CA -1.082 53.695 54.840 -0.105 0.000 0.818 431 L CB 1.817 43.612 42.059 -0.441 0.000 1.284 431 L HN 0.076 nan 8.230 nan 0.000 0.424 432 L N 3.133 124.430 121.223 0.124 0.000 2.385 432 L HA 0.731 5.075 4.340 0.005 0.000 0.273 432 L C -1.070 175.931 176.870 0.219 0.000 0.990 432 L CA -0.336 54.577 54.840 0.121 0.000 0.821 432 L CB 2.026 44.134 42.059 0.082 0.000 1.279 432 L HN 0.274 nan 8.230 nan 0.000 0.412 433 V N 5.380 125.392 119.914 0.163 0.000 2.638 433 V HA 0.692 4.815 4.120 0.005 0.000 0.306 433 V C -0.489 175.623 176.094 0.031 0.000 1.052 433 V CA -0.667 61.718 62.300 0.142 0.000 0.885 433 V CB 1.993 33.947 31.823 0.218 0.000 0.999 433 V HN 0.746 nan 8.190 nan 0.000 0.424 434 R N 2.466 122.928 120.500 -0.062 0.000 2.621 434 R HA 0.632 4.975 4.340 0.005 0.000 0.284 434 R C 0.650 176.748 176.300 -0.337 0.000 0.998 434 R CA -0.306 55.701 56.100 -0.155 0.000 0.895 434 R CB 2.018 32.211 30.300 -0.179 0.000 1.195 434 R HN 1.099 nan 8.270 nan 0.000 0.450 435 G N 0.839 109.512 108.800 -0.213 0.000 2.141 435 G HA2 -0.282 3.681 3.960 0.005 0.000 0.242 435 G HA3 -0.282 3.681 3.960 0.005 0.000 0.242 435 G C 0.193 175.217 174.900 0.207 0.000 0.982 435 G CA 0.045 45.040 45.100 -0.175 0.000 0.662 435 G HN 0.855 nan 8.290 nan 0.000 0.527 436 A N -0.517 122.360 122.820 0.095 0.000 2.462 436 A HA 0.634 4.957 4.320 0.005 0.000 0.243 436 A C 1.403 178.963 177.584 -0.039 0.000 1.076 436 A CA 0.706 52.786 52.037 0.071 0.000 0.773 436 A CB 0.501 19.506 19.000 0.009 0.000 1.010 436 A HN 1.226 nan 8.150 nan 0.000 0.493 437 L N 2.710 123.692 121.223 -0.403 0.000 2.341 437 L HA 0.234 4.577 4.340 0.005 0.000 0.214 437 L C 1.417 178.013 176.870 -0.457 0.000 1.115 437 L CA 1.997 56.395 54.840 -0.737 0.000 0.820 437 L CB -0.674 40.499 42.059 -1.478 0.000 0.944 437 L HN 0.786 nan 8.230 nan 0.000 0.452 438 G N -1.461 107.119 108.800 -0.366 0.000 3.075 438 G HA2 0.406 4.369 3.960 0.005 0.000 0.156 438 G HA3 0.406 4.369 3.960 0.005 0.000 0.156 438 G C -0.871 173.954 174.900 -0.126 0.000 1.403 438 G CA -0.155 44.771 45.100 -0.289 0.000 1.033 438 G HN -0.126 nan 8.290 nan 0.000 0.589 439 V N 1.084 120.956 119.914 -0.069 0.000 2.509 439 V HA 0.455 4.578 4.120 0.005 0.000 0.284 439 V C 1.639 177.767 176.094 0.057 0.000 1.047 439 V CA 0.419 62.718 62.300 -0.001 0.000 0.952 439 V CB 1.084 32.910 31.823 0.004 0.000 0.988 439 V HN 0.815 nan 8.190 nan 0.000 0.469 440 G N 3.567 112.429 108.800 0.103 0.000 2.414 440 G HA2 -0.111 3.853 3.960 0.005 0.000 0.215 440 G HA3 -0.111 3.853 3.960 0.005 0.000 0.215 440 G C 0.128 175.205 174.900 0.295 0.000 1.188 440 G CA 0.745 45.945 45.100 0.166 0.000 0.783 440 G HN 0.517 nan 8.290 nan 0.000 0.537 441 F N 0.627 120.652 119.950 0.125 0.000 2.617 441 F HA 0.630 5.161 4.527 0.006 0.000 0.325 441 F C -0.181 175.693 175.800 0.124 0.000 1.179 441 F CA -0.863 57.227 58.000 0.150 0.000 0.965 441 F CB 1.621 40.684 39.000 0.105 0.000 1.232 441 F HN 0.206 nan 8.300 nan 0.000 0.461 442 G N 6.980 115.551 108.800 -0.382 0.000 2.524 442 G HA2 0.726 4.689 3.960 0.005 0.000 0.310 442 G HA3 0.726 4.689 3.960 0.005 0.000 0.310 442 G C -1.474 173.166 174.900 -0.434 0.000 1.279 442 G CA -0.905 44.055 45.100 -0.233 0.000 0.974 442 G HN 0.888 nan 8.290 nan 0.000 0.484 443 M N 0.482 119.924 119.600 -0.263 0.000 2.949 443 M HA 0.726 5.210 4.480 0.005 0.000 0.270 443 M C -2.140 174.098 176.300 -0.103 0.000 1.221 443 M CA -0.980 54.211 55.300 -0.182 0.000 0.818 443 M CB 2.496 34.997 32.600 -0.164 0.000 1.635 443 M HN 0.556 nan 8.290 nan 0.000 0.492 444 D N -0.568 119.820 120.400 -0.021 0.000 2.732 444 D HA 0.940 5.583 4.640 0.005 0.000 0.292 444 D C -0.188 176.156 176.300 0.073 0.000 1.135 444 D CA 0.178 54.198 54.000 0.034 0.000 1.071 444 D CB 1.521 42.407 40.800 0.143 0.000 1.457 444 D HN 1.294 nan 8.370 nan 0.000 0.547 445 G N -1.026 107.851 108.800 0.129 0.000 2.392 445 G HA2 0.314 4.277 3.960 0.005 0.000 0.677 445 G HA3 0.314 4.277 3.960 0.005 0.000 0.677 445 G C -1.625 173.342 174.900 0.112 0.000 1.334 445 G CA -0.575 44.569 45.100 0.073 0.000 0.961 445 G HN 0.641 nan 8.290 nan 0.000 0.616 446 K N -0.356 120.063 120.400 0.033 0.000 2.316 446 K HA 0.616 4.940 4.320 0.005 0.000 0.251 446 K C 0.969 177.551 176.600 -0.031 0.000 0.934 446 K CA 0.196 56.504 56.287 0.036 0.000 0.802 446 K CB 1.429 33.947 32.500 0.030 0.000 1.171 446 K HN 2.445 nan 8.250 nan 0.000 0.426 447 G N 3.224 111.995 108.800 -0.049 0.000 2.147 447 G HA2 -0.190 3.773 3.960 0.005 0.000 0.244 447 G HA3 -0.190 3.773 3.960 0.005 0.000 0.244 447 G C -0.052 174.801 174.900 -0.078 0.000 1.005 447 G CA 0.151 45.212 45.100 -0.064 0.000 0.713 447 G HN 0.353 nan 8.290 nan 0.000 0.515 448 M N -0.425 119.083 119.600 -0.153 0.000 2.250 448 M HA 0.533 5.016 4.480 0.005 0.000 0.344 448 M C -0.039 176.063 176.300 -0.331 0.000 1.150 448 M CA -0.654 54.559 55.300 -0.145 0.000 1.147 448 M CB 0.402 32.918 32.600 -0.140 0.000 1.498 448 M HN 0.102 nan 8.290 nan 0.000 0.461 449 Y N 0.648 120.836 120.300 -0.187 0.000 2.364 449 Y HA 0.614 5.167 4.550 0.005 0.000 0.340 449 Y C -0.179 175.603 175.900 -0.196 0.000 0.975 449 Y CA -0.691 57.279 58.100 -0.217 0.000 1.089 449 Y CB 1.748 40.130 38.460 -0.129 0.000 1.192 449 Y HN 0.362 nan 8.280 nan 0.000 0.454 450 V N 3.046 122.862 119.914 -0.163 0.000 2.686 450 V HA 0.675 4.798 4.120 0.005 0.000 0.306 450 V C -0.913 175.162 176.094 -0.032 0.000 1.065 450 V CA -0.841 61.413 62.300 -0.078 0.000 0.894 450 V CB 2.039 33.816 31.823 -0.078 0.000 1.004 450 V HN 0.793 nan 8.190 nan 0.000 0.424 451 S N 2.781 118.471 115.700 -0.017 0.000 2.569 451 S HA 0.660 5.133 4.470 0.005 0.000 0.280 451 S C -0.417 174.150 174.600 -0.056 0.000 1.111 451 S CA -0.812 57.377 58.200 -0.018 0.000 0.887 451 S CB 1.806 65.007 63.200 0.001 0.000 1.095 451 S HN 0.780 nan 8.310 nan 0.000 0.476 452 N N 0.537 119.207 118.700 -0.051 0.000 2.708 452 N HA -0.103 4.640 4.740 0.005 0.000 0.255 452 N C -1.181 174.265 175.510 -0.107 0.000 1.046 452 N CA 0.609 53.623 53.050 -0.060 0.000 0.715 452 N CB -1.140 37.324 38.487 -0.038 0.000 0.895 452 N HN 0.681 nan 8.380 nan 0.000 0.545 453 I N 0.862 121.341 120.570 -0.152 0.000 2.362 453 I HA 0.266 4.439 4.170 0.005 0.000 0.289 453 I C 0.641 176.665 176.117 -0.155 0.000 0.994 453 I CA -0.061 61.092 61.300 -0.245 0.000 1.158 453 I CB 1.704 39.425 38.000 -0.466 0.000 1.315 453 I HN -0.077 nan 8.210 nan 0.000 0.451 454 T N 6.026 120.517 114.554 -0.105 0.000 2.786 454 T HA 0.585 4.939 4.350 0.005 0.000 0.283 454 T C -0.266 174.426 174.700 -0.014 0.000 0.992 454 T CA -0.433 61.638 62.100 -0.049 0.000 0.954 454 T CB 1.868 70.722 68.868 -0.024 0.000 0.934 454 T HN 0.238 nan 8.240 nan 0.000 0.440 455 V N 4.692 124.603 119.914 -0.004 0.000 2.447 455 V HA 0.505 4.628 4.120 0.005 0.000 0.292 455 V C -0.342 175.764 176.094 0.020 0.000 1.021 455 V CA -0.922 61.396 62.300 0.030 0.000 0.850 455 V CB 1.420 33.276 31.823 0.055 0.000 1.005 455 V HN 0.975 nan 8.190 nan 0.000 0.426 456 E N 2.504 122.714 120.200 0.017 0.000 2.317 456 E HA 0.596 4.949 4.350 0.005 0.000 0.270 456 E C -0.756 175.851 176.600 0.011 0.000 0.885 456 E CA -0.938 55.468 56.400 0.011 0.000 0.760 456 E CB 2.081 31.785 29.700 0.006 0.000 1.227 456 E HN 0.422 nan 8.360 nan 0.000 0.434 457 D N 0.648 121.061 120.400 0.022 0.000 2.812 457 D HA -0.172 4.472 4.640 0.005 0.000 0.237 457 D C -1.533 174.799 176.300 0.053 0.000 1.162 457 D CA 0.420 54.443 54.000 0.039 0.000 0.740 457 D CB -1.137 39.687 40.800 0.040 0.000 1.000 457 D HN 0.576 nan 8.370 nan 0.000 0.416 458 C N 0.953 120.285 119.300 0.054 0.000 2.417 458 C HA 0.846 5.309 4.460 0.005 0.000 0.324 458 C C 1.903 176.935 174.990 0.070 0.000 1.240 458 C CA -0.163 58.898 59.018 0.071 0.000 1.632 458 C CB 1.059 28.826 27.740 0.045 0.000 2.241 458 C HN 0.609 nan 8.230 nan 0.000 0.499 459 A N 2.661 125.541 122.820 0.101 0.000 1.929 459 A HA 0.312 4.636 4.320 0.005 0.000 0.216 459 A C 1.281 178.873 177.584 0.012 0.000 1.176 459 A CA 1.504 53.574 52.037 0.056 0.000 0.628 459 A CB -0.683 18.371 19.000 0.089 0.000 0.816 459 A HN 1.011 nan 8.150 nan 0.000 0.444 460 G N -1.115 107.690 108.800 0.009 0.000 2.543 460 G HA2 0.446 4.409 3.960 0.005 0.000 0.290 460 G HA3 0.446 4.409 3.960 0.005 0.000 0.290 460 G C 0.028 174.930 174.900 0.005 0.000 1.310 460 G CA 0.116 45.224 45.100 0.013 0.000 1.025 460 G HN 0.278 nan 8.290 nan 0.000 0.502 461 S N -1.269 114.431 115.700 -0.001 0.000 2.576 461 S HA 0.297 4.771 4.470 0.005 0.000 0.272 461 S C 1.698 176.323 174.600 0.041 0.000 1.352 461 S CA 0.111 58.321 58.200 0.017 0.000 1.021 461 S CB 1.282 64.493 63.200 0.018 0.000 0.887 461 S HN 0.843 nan 8.310 nan 0.000 0.542 462 G N 0.407 109.240 108.800 0.055 0.000 2.395 462 G HA2 0.381 4.344 3.960 0.005 0.000 0.214 462 G HA3 0.381 4.344 3.960 0.005 0.000 0.214 462 G C 0.157 175.133 174.900 0.127 0.000 1.177 462 G CA 0.680 45.825 45.100 0.075 0.000 0.794 462 G HN 0.987 nan 8.290 nan 0.000 0.532 463 A N -1.702 121.197 122.820 0.132 0.000 2.539 463 A HA 0.636 4.960 4.320 0.005 0.000 0.296 463 A C -2.087 175.635 177.584 0.230 0.000 1.073 463 A CA -0.598 51.553 52.037 0.190 0.000 0.700 463 A CB 1.612 20.696 19.000 0.140 0.000 1.296 463 A HN 0.391 nan 8.150 nan 0.000 0.405 464 Y N 2.289 122.622 120.300 0.056 0.000 2.445 464 Y HA 0.573 5.125 4.550 0.005 0.000 0.332 464 Y C -1.607 174.293 175.900 -0.000 0.000 1.037 464 Y CA -1.056 57.079 58.100 0.058 0.000 1.296 464 Y CB 1.058 39.538 38.460 0.033 0.000 1.099 464 Y HN 0.535 nan 8.280 nan 0.000 0.496 465 L N 7.352 128.413 121.223 -0.270 0.000 2.301 465 L HA 0.421 4.764 4.340 0.005 0.000 0.278 465 L C -0.270 176.298 176.870 -0.503 0.000 1.022 465 L CA -0.511 54.126 54.840 -0.338 0.000 0.854 465 L CB 1.340 43.180 42.059 -0.365 0.000 1.226 465 L HN 0.583 nan 8.230 nan 0.000 0.429 466 L N 4.163 125.089 121.223 -0.496 0.000 2.865 466 L HA 0.228 4.571 4.340 0.005 0.000 0.233 466 L C 0.434 177.099 176.870 -0.342 0.000 1.320 466 L CA -0.053 54.497 54.840 -0.483 0.000 1.225 466 L CB -0.241 41.454 42.059 -0.607 0.000 1.542 466 L HN 0.678 nan 8.230 nan 0.000 0.432 467 T N -3.805 110.466 114.554 -0.473 0.000 2.932 467 T HA 0.658 5.011 4.350 0.005 0.000 0.289 467 T C -0.607 173.662 174.700 -0.718 0.000 1.039 467 T CA -0.813 61.082 62.100 -0.342 0.000 1.024 467 T CB 2.130 71.010 68.868 0.021 0.000 1.090 467 T HN 0.224 nan 8.240 nan 0.000 0.496 468 H N -0.451 118.612 119.070 -0.010 0.000 2.865 468 H HA 0.490 5.050 4.556 0.006 0.000 0.362 468 H C -0.496 174.806 175.328 -0.044 0.000 1.114 468 H CA -0.754 55.282 56.048 -0.021 0.000 1.208 468 H CB 1.282 31.042 29.762 -0.005 0.000 1.727 468 H HN 0.890 nan 8.280 nan 0.000 0.534 469 E N 0.695 120.913 120.200 0.030 0.000 2.328 469 E HA -0.174 4.179 4.350 0.005 0.000 0.233 469 E C -0.689 175.833 176.600 -0.130 0.000 1.219 469 E CA 0.710 57.089 56.400 -0.035 0.000 0.717 469 E CB -0.885 28.811 29.700 -0.007 0.000 1.210 469 E HN 0.482 nan 8.360 nan 0.000 0.381 470 S N -0.548 115.050 115.700 -0.170 0.000 2.600 470 S HA 0.666 5.139 4.470 0.005 0.000 0.300 470 S C -0.214 174.112 174.600 -0.455 0.000 1.087 470 S CA -0.825 57.156 58.200 -0.366 0.000 0.965 470 S CB 2.620 65.617 63.200 -0.338 0.000 1.089 470 S HN 0.084 nan 8.310 nan 0.000 0.496 471 V N 2.271 121.723 119.914 -0.770 0.000 2.540 471 V HA 0.551 4.675 4.120 0.005 0.000 0.302 471 V C -1.535 174.137 176.094 -0.703 0.000 1.035 471 V CA -0.548 61.395 62.300 -0.595 0.000 0.873 471 V CB 1.007 32.435 31.823 -0.658 0.000 0.992 471 V HN 0.787 nan 8.190 nan 0.000 0.428 472 F N 1.801 121.681 119.950 -0.117 0.000 2.477 472 F HA 0.623 5.153 4.527 0.005 0.000 0.335 472 F C 0.498 176.264 175.800 -0.058 0.000 1.130 472 F CA -0.424 57.529 58.000 -0.078 0.000 0.948 472 F CB 2.234 41.184 39.000 -0.082 0.000 1.154 472 F HN 0.324 nan 8.300 nan 0.000 0.439 473 T N 2.680 117.282 114.554 0.080 0.000 2.812 473 T HA 0.271 4.624 4.350 0.005 0.000 0.282 473 T C -0.389 174.327 174.700 0.027 0.000 0.990 473 T CA -0.820 61.308 62.100 0.046 0.000 0.960 473 T CB 0.927 69.817 68.868 0.036 0.000 0.948 473 T HN 0.606 nan 8.240 nan 0.000 0.438 474 N N 2.693 121.402 118.700 0.015 0.000 2.699 474 N HA -0.146 4.598 4.740 0.005 0.000 0.257 474 N C -0.877 174.621 175.510 -0.020 0.000 1.077 474 N CA 0.219 53.267 53.050 -0.004 0.000 0.702 474 N CB -1.145 37.337 38.487 -0.008 0.000 0.886 474 N HN 0.476 nan 8.380 nan 0.000 0.549 475 I N 0.320 120.878 120.570 -0.020 0.000 2.392 475 I HA 0.649 4.822 4.170 0.005 0.000 0.295 475 I C 0.833 176.922 176.117 -0.046 0.000 0.985 475 I CA -1.045 60.226 61.300 -0.049 0.000 1.221 475 I CB 1.068 39.036 38.000 -0.054 0.000 1.366 475 I HN 0.397 nan 8.210 nan 0.000 0.467 476 A N 7.655 130.443 122.820 -0.053 0.000 2.335 476 A HA 0.773 5.096 4.320 0.005 0.000 0.304 476 A C -0.857 176.707 177.584 -0.033 0.000 1.118 476 A CA -0.432 51.583 52.037 -0.036 0.000 0.757 476 A CB 1.038 20.022 19.000 -0.027 0.000 1.188 476 A HN 0.471 nan 8.150 nan 0.000 0.460 477 I N 4.753 125.309 120.570 -0.024 0.000 2.437 477 I HA 0.332 4.505 4.170 0.005 0.000 0.279 477 I C -0.967 175.148 176.117 -0.004 0.000 1.028 477 I CA -0.341 60.953 61.300 -0.011 0.000 1.142 477 I CB 1.018 39.010 38.000 -0.013 0.000 1.266 477 I HN 0.387 nan 8.210 nan 0.000 0.461 478 I N 5.265 125.837 120.570 0.003 0.000 2.411 478 I HA 0.284 4.457 4.170 0.005 0.000 0.284 478 I C -0.326 175.797 176.117 0.010 0.000 1.012 478 I CA -0.450 60.853 61.300 0.004 0.000 1.119 478 I CB 1.288 39.289 38.000 0.002 0.000 1.261 478 I HN 0.451 nan 8.210 nan 0.000 0.448 479 D N 3.419 123.825 120.400 0.010 0.000 2.927 479 D HA -0.139 4.505 4.640 0.005 0.000 0.236 479 D C 0.430 176.740 176.300 0.017 0.000 1.163 479 D CA 0.957 54.965 54.000 0.013 0.000 0.801 479 D CB -0.452 40.359 40.800 0.017 0.000 0.975 479 D HN 0.762 nan 8.370 nan 0.000 0.413 480 T N -2.760 111.801 114.554 0.013 0.000 2.927 480 T HA 0.558 4.911 4.350 0.005 0.000 0.286 480 T C 0.706 175.406 174.700 0.001 0.000 1.040 480 T CA -0.381 61.728 62.100 0.016 0.000 1.010 480 T CB 1.915 70.796 68.868 0.023 0.000 1.177 480 T HN 0.084 nan 8.240 nan 0.000 0.546 481 N N -0.012 118.685 118.700 -0.005 0.000 2.708 481 N HA -0.207 4.537 4.740 0.005 0.000 0.249 481 N C 0.897 176.365 175.510 -0.069 0.000 1.097 481 N CA 1.258 54.288 53.050 -0.034 0.000 0.710 481 N CB -1.627 36.845 38.487 -0.025 0.000 1.032 481 N HN 1.013 nan 8.380 nan 0.000 0.551 482 T N -3.661 110.863 114.554 -0.051 0.000 3.077 482 T HA -0.055 4.299 4.350 0.005 0.000 0.269 482 T C 1.292 175.915 174.700 -0.128 0.000 1.146 482 T CA 1.197 63.264 62.100 -0.054 0.000 1.091 482 T CB -0.002 68.866 68.868 -0.001 0.000 0.892 482 T HN 0.404 nan 8.240 nan 0.000 0.533 483 K N 0.247 120.494 120.400 -0.255 0.000 2.355 483 K HA 0.114 4.437 4.320 0.005 0.000 0.198 483 K C 0.188 176.425 176.600 -0.604 0.000 1.039 483 K CA 0.360 56.336 56.287 -0.518 0.000 1.075 483 K CB 0.379 32.322 32.500 -0.928 0.000 0.870 483 K HN 0.213 nan 8.250 nan 0.000 0.540 484 D N -0.299 119.889 120.400 -0.352 0.000 2.746 484 D HA -0.185 4.458 4.640 0.005 0.000 0.236 484 D C -0.117 176.088 176.300 -0.158 0.000 1.129 484 D CA 0.351 54.226 54.000 -0.209 0.000 0.691 484 D CB -1.271 39.438 40.800 -0.151 0.000 1.077 484 D HN 0.088 nan 8.370 nan 0.000 0.432 485 F N 0.086 119.991 119.950 -0.076 0.000 2.569 485 F HA 0.222 4.753 4.527 0.006 0.000 0.295 485 F C 1.797 177.529 175.800 -0.112 0.000 1.115 485 F CA 0.611 58.548 58.000 -0.105 0.000 1.450 485 F CB 0.112 39.022 39.000 -0.151 0.000 1.107 485 F HN 0.092 nan 8.300 nan 0.000 0.563 486 Q N -1.032 118.809 119.800 0.069 0.000 2.416 486 Q HA 0.578 4.921 4.340 0.005 0.000 0.279 486 Q C 0.752 176.740 176.000 -0.021 0.000 1.101 486 Q CA -0.201 55.598 55.803 -0.006 0.000 0.830 486 Q CB 1.872 30.594 28.738 -0.027 0.000 1.402 486 Q HN 0.018 nan 8.270 nan 0.000 0.445 487 A N 1.276 124.070 122.820 -0.044 0.000 2.206 487 A HA -0.018 4.306 4.320 0.005 0.000 0.211 487 A C 0.259 177.834 177.584 -0.015 0.000 1.158 487 A CA 1.206 53.222 52.037 -0.036 0.000 0.761 487 A CB -0.488 18.475 19.000 -0.061 0.000 0.801 487 A HN 0.794 nan 8.150 nan 0.000 0.473 488 N N -3.732 114.965 118.700 -0.006 0.000 3.116 488 N HA 0.252 4.996 4.740 0.005 0.000 0.244 488 N C -0.248 175.278 175.510 0.026 0.000 1.485 488 N CA -0.620 52.443 53.050 0.022 0.000 0.884 488 N CB 0.328 38.852 38.487 0.061 0.000 1.415 488 N HN -0.063 nan 8.380 nan 0.000 0.524 489 Q N -0.510 119.309 119.800 0.032 0.000 2.324 489 Q HA 0.393 4.736 4.340 0.005 0.000 0.207 489 Q C -0.128 175.903 176.000 0.050 0.000 0.928 489 Q CA 0.498 56.320 55.803 0.031 0.000 0.890 489 Q CB 1.038 29.786 28.738 0.017 0.000 1.001 489 Q HN 0.629 nan 8.270 nan 0.000 0.517 490 I N -0.247 120.354 120.570 0.053 0.000 2.582 490 I HA 0.363 4.537 4.170 0.005 0.000 0.292 490 I C -1.942 174.240 176.117 0.109 0.000 1.066 490 I CA -1.208 60.124 61.300 0.054 0.000 1.053 490 I CB 1.911 39.897 38.000 -0.024 0.000 1.241 490 I HN -0.075 nan 8.210 nan 0.000 0.421 491 Y N 7.681 127.963 120.300 -0.030 0.000 2.406 491 Y HA 0.698 5.251 4.550 0.005 0.000 0.340 491 Y C -1.670 174.145 175.900 -0.140 0.000 0.975 491 Y CA -0.960 57.114 58.100 -0.042 0.000 1.056 491 Y CB 1.463 39.959 38.460 0.060 0.000 1.210 491 Y HN 0.374 nan 8.280 nan 0.000 0.448 492 I N 5.915 126.007 120.570 -0.796 0.000 2.447 492 I HA 0.236 4.410 4.170 0.005 0.000 0.287 492 I C 0.562 176.102 176.117 -0.962 0.000 1.023 492 I CA -0.464 60.365 61.300 -0.784 0.000 1.083 492 I CB 2.341 40.061 38.000 -0.467 0.000 1.245 492 I HN 0.794 nan 8.210 nan 0.000 0.434 493 S N 3.949 119.097 115.700 -0.920 0.000 2.362 493 S HA 0.096 4.569 4.470 0.005 0.000 0.221 493 S C 1.077 175.478 174.600 -0.331 0.000 1.032 493 S CA 0.465 58.313 58.200 -0.586 0.000 0.973 493 S CB -0.162 62.836 63.200 -0.336 0.000 0.849 493 S HN 0.684 nan 8.310 nan 0.000 0.465 494 G N 0.644 109.188 108.800 -0.427 0.000 2.532 494 G HA2 0.601 4.564 3.960 0.005 0.000 0.291 494 G HA3 0.601 4.564 3.960 0.005 0.000 0.291 494 G C -0.380 174.437 174.900 -0.138 0.000 1.349 494 G CA -0.534 44.426 45.100 -0.233 0.000 1.038 494 G HN 0.706 nan 8.290 nan 0.000 0.518 495 A N -0.791 122.006 122.820 -0.038 0.000 2.666 495 A HA 0.534 4.857 4.320 0.005 0.000 0.312 495 A C 0.035 177.598 177.584 -0.035 0.000 1.471 495 A CA -0.356 51.663 52.037 -0.030 0.000 1.134 495 A CB -0.932 18.069 19.000 0.001 0.000 1.129 495 A HN 0.625 nan 8.150 nan 0.000 0.539 496 C N 1.487 120.762 119.300 -0.043 0.000 2.822 496 C HA 0.786 5.249 4.460 0.005 0.000 0.341 496 C C 0.059 175.048 174.990 -0.002 0.000 1.301 496 C CA -1.030 57.983 59.018 -0.008 0.000 1.706 496 C CB 1.748 29.542 27.740 0.090 0.000 2.178 496 C HN 0.790 nan 8.230 nan 0.000 0.481 497 R N 0.754 121.262 120.500 0.014 0.000 2.534 497 R HA 0.707 5.051 4.340 0.005 0.000 0.301 497 R C -1.691 174.658 176.300 0.081 0.000 0.961 497 R CA -0.354 55.751 56.100 0.009 0.000 0.871 497 R CB 1.734 32.011 30.300 -0.039 0.000 1.170 497 R HN 0.555 nan 8.270 nan 0.000 0.446 498 V N 3.227 123.174 119.914 0.055 0.000 2.444 498 V HA 0.311 4.435 4.120 0.005 0.000 0.294 498 V C -0.137 175.975 176.094 0.030 0.000 1.022 498 V CA -0.909 61.434 62.300 0.071 0.000 0.850 498 V CB 1.811 33.643 31.823 0.016 0.000 0.992 498 V HN 0.569 nan 8.190 nan 0.000 0.426 499 N N 3.758 122.480 118.700 0.038 0.000 2.696 499 N HA 0.544 5.287 4.740 0.005 0.000 0.246 499 N C -0.113 175.406 175.510 0.016 0.000 1.057 499 N CA 0.590 53.651 53.050 0.018 0.000 0.867 499 N CB 1.336 39.833 38.487 0.018 0.000 1.141 499 N HN 1.143 nan 8.380 nan 0.000 0.517 500 G N 1.946 110.749 108.800 0.005 0.000 3.391 500 G HA2 -0.044 3.919 3.960 0.005 0.000 0.683 500 G HA3 -0.044 3.919 3.960 0.005 0.000 0.683 500 G C -1.586 173.310 174.900 -0.007 0.000 1.071 500 G CA -0.511 44.588 45.100 -0.001 0.000 0.904 500 G HN 0.613 nan 8.290 nan 0.000 0.452 501 L N 3.293 124.507 121.223 -0.015 0.000 2.504 501 L HA 0.670 5.013 4.340 0.005 0.000 0.265 501 L C 0.178 177.034 176.870 -0.022 0.000 0.975 501 L CA -0.891 53.934 54.840 -0.025 0.000 0.864 501 L CB 1.204 43.242 42.059 -0.035 0.000 1.212 501 L HN 0.618 nan 8.230 nan 0.000 0.416 502 R N 5.806 126.293 120.500 -0.022 0.000 2.254 502 R HA 0.679 5.022 4.340 0.005 0.000 0.318 502 R C -1.242 175.049 176.300 -0.016 0.000 1.031 502 R CA -0.553 55.538 56.100 -0.016 0.000 0.905 502 R CB 1.019 31.310 30.300 -0.015 0.000 1.050 502 R HN 0.564 nan 8.270 nan 0.000 0.456 503 L N 4.325 125.541 121.223 -0.012 0.000 2.381 503 L HA 0.548 4.891 4.340 0.005 0.000 0.268 503 L C -0.595 176.273 176.870 -0.003 0.000 0.997 503 L CA -1.166 53.669 54.840 -0.008 0.000 0.818 503 L CB 1.631 43.685 42.059 -0.009 0.000 1.310 503 L HN 0.437 nan 8.230 nan 0.000 0.416 504 I N 0.944 121.513 120.570 -0.000 0.000 7.982 504 I HA -0.154 4.019 4.170 0.005 0.000 0.126 504 I C 0.605 176.724 176.117 0.003 0.000 1.849 504 I CA 0.697 61.999 61.300 0.003 0.000 2.037 504 I CB -1.546 36.457 38.000 0.006 0.000 3.748 504 I HN 0.920 nan 8.210 nan 0.000 0.169 505 G N 5.116 113.919 108.800 0.005 0.000 2.766 505 G HA2 0.488 4.451 3.960 0.005 0.000 0.206 505 G HA3 0.488 4.451 3.960 0.005 0.000 0.206 505 G C 0.995 175.899 174.900 0.006 0.000 2.072 505 G CA 0.690 45.793 45.100 0.005 0.000 0.798 505 G HN 0.657 nan 8.290 nan 0.000 0.703 506 I N -0.200 120.374 120.570 0.008 0.000 4.240 506 I HA 0.365 4.538 4.170 0.005 0.000 0.331 506 I C 0.110 176.233 176.117 0.009 0.000 1.381 506 I CA -0.269 61.036 61.300 0.008 0.000 1.136 506 I CB 0.339 38.344 38.000 0.008 0.000 1.137 506 I HN -0.085 nan 8.210 nan 0.000 0.411 507 R N 1.413 121.919 120.500 0.009 0.000 2.459 507 R HA 0.358 4.701 4.340 0.005 0.000 0.281 507 R C 0.253 176.556 176.300 0.005 0.000 1.050 507 R CA -0.086 56.018 56.100 0.007 0.000 1.055 507 R CB 1.193 31.497 30.300 0.006 0.000 1.045 507 R HN 0.203 nan 8.270 nan 0.000 0.495 508 S N -0.059 115.643 115.700 0.003 0.000 2.713 508 S HA 0.545 5.018 4.470 0.005 0.000 0.283 508 S C -0.277 174.321 174.600 -0.004 0.000 1.161 508 S CA -0.546 57.656 58.200 0.003 0.000 0.999 508 S CB 1.642 64.844 63.200 0.004 0.000 1.039 508 S HN 0.426 nan 8.310 nan 0.000 0.548 509 T N 1.707 116.259 114.554 -0.003 0.000 2.840 509 T HA 0.391 4.744 4.350 0.005 0.000 0.287 509 T C -0.429 174.267 174.700 -0.007 0.000 0.991 509 T CA -0.664 61.431 62.100 -0.009 0.000 0.964 509 T CB 1.533 70.397 68.868 -0.007 0.000 0.954 509 T HN 0.618 nan 8.240 nan 0.000 0.438 510 D N 2.035 122.427 120.400 -0.013 0.000 2.240 510 D HA 0.117 4.761 4.640 0.005 0.000 0.206 510 D C 1.511 177.807 176.300 -0.007 0.000 0.963 510 D CA 0.539 54.534 54.000 -0.009 0.000 0.863 510 D CB 0.166 40.958 40.800 -0.013 0.000 0.973 510 D HN 0.641 nan 8.370 nan 0.000 0.501 511 G N -0.104 108.689 108.800 -0.011 0.000 2.641 511 G HA2 0.169 4.133 3.960 0.005 0.000 0.239 511 G HA3 0.169 4.133 3.960 0.005 0.000 0.239 511 G C 0.484 175.382 174.900 -0.004 0.000 1.402 511 G CA -0.159 44.936 45.100 -0.009 0.000 1.046 511 G HN -0.152 nan 8.290 nan 0.000 0.565 512 Q N -0.167 119.632 119.800 -0.003 0.000 2.247 512 Q HA 0.145 4.488 4.340 0.005 0.000 0.204 512 Q C 1.165 177.168 176.000 0.004 0.000 0.872 512 Q CA -0.120 55.684 55.803 0.002 0.000 0.951 512 Q CB 0.412 29.152 28.738 0.003 0.000 1.099 512 Q HN 0.524 nan 8.270 nan 0.000 0.501 513 S N -0.024 115.676 115.700 -0.001 0.000 2.572 513 S HA 0.290 4.763 4.470 0.005 0.000 0.279 513 S C 0.548 175.153 174.600 0.008 0.000 1.341 513 S CA -0.447 57.753 58.200 0.000 0.000 1.043 513 S CB 0.943 64.138 63.200 -0.008 0.000 0.887 513 S HN 0.222 nan 8.310 nan 0.000 0.516 514 L N 2.115 123.346 121.223 0.014 0.000 2.453 514 L HA 0.193 4.536 4.340 0.005 0.000 0.261 514 L C 1.604 178.485 176.870 0.019 0.000 1.179 514 L CA -0.476 54.377 54.840 0.022 0.000 0.813 514 L CB 0.337 42.416 42.059 0.032 0.000 1.110 514 L HN 0.863 nan 8.230 nan 0.000 0.466 515 T N 1.357 115.921 114.554 0.018 0.000 2.904 515 T HA 0.175 4.529 4.350 0.005 0.000 0.243 515 T C 0.380 175.089 174.700 0.013 0.000 1.024 515 T CA 0.640 62.748 62.100 0.012 0.000 1.158 515 T CB 0.182 69.055 68.868 0.007 0.000 0.867 515 T HN 0.425 nan 8.240 nan 0.000 0.429 516 I N 1.699 122.273 120.570 0.006 0.000 2.465 516 I HA 0.456 4.630 4.170 0.005 0.000 0.291 516 I C -1.886 174.238 176.117 0.013 0.000 1.014 516 I CA -0.862 60.438 61.300 -0.000 0.000 1.093 516 I CB 1.786 39.766 38.000 -0.034 0.000 1.267 516 I HN -0.035 nan 8.210 nan 0.000 0.431 517 D N 6.778 127.208 120.400 0.050 0.000 2.440 517 D HA 0.596 5.239 4.640 0.005 0.000 0.252 517 D C -0.952 175.359 176.300 0.019 0.000 1.180 517 D CA -0.262 53.785 54.000 0.078 0.000 0.894 517 D CB 1.614 42.522 40.800 0.180 0.000 1.111 517 D HN 0.590 nan 8.370 nan 0.000 0.544 518 A N 5.048 127.833 122.820 -0.059 0.000 3.317 518 A HA 0.394 4.717 4.320 0.005 0.000 0.307 518 A C -1.976 175.546 177.584 -0.103 0.000 1.003 518 A CA -0.851 51.098 52.037 -0.147 0.000 0.882 518 A CB 0.956 19.860 19.000 -0.160 0.000 1.136 518 A HN 0.424 nan 8.150 nan 0.000 0.488 519 P HA -0.098 nan 4.420 nan 0.000 0.226 519 P C 0.328 177.603 177.300 -0.042 0.000 1.153 519 P CA 1.053 64.132 63.100 -0.035 0.000 0.777 519 P CB 0.286 31.987 31.700 0.002 0.000 0.794 520 N N -0.942 117.719 118.700 -0.064 0.000 2.205 520 N HA 0.086 4.829 4.740 0.005 0.000 0.201 520 N C 0.133 175.610 175.510 -0.056 0.000 1.128 520 N CA 0.204 53.224 53.050 -0.050 0.000 0.867 520 N CB 0.480 38.942 38.487 -0.041 0.000 0.996 520 N HN 0.051 nan 8.380 nan 0.000 0.503 521 S N -0.130 115.527 115.700 -0.072 0.000 2.608 521 S HA 0.442 4.915 4.470 0.005 0.000 0.291 521 S C 0.124 174.693 174.600 -0.052 0.000 1.146 521 S CA -0.369 57.791 58.200 -0.065 0.000 1.043 521 S CB 2.210 65.358 63.200 -0.087 0.000 1.037 521 S HN -0.053 nan 8.310 nan 0.000 0.520 522 T N 2.333 116.864 114.554 -0.039 0.000 2.771 522 T HA 0.583 4.936 4.350 0.005 0.000 0.281 522 T C -0.644 174.038 174.700 -0.030 0.000 0.982 522 T CA -0.394 61.685 62.100 -0.034 0.000 0.978 522 T CB 0.818 69.670 68.868 -0.026 0.000 0.930 522 T HN 0.324 nan 8.240 nan 0.000 0.447 523 V N 2.755 122.647 119.914 -0.035 0.000 2.823 523 V HA 0.780 4.904 4.120 0.005 0.000 0.312 523 V C -0.334 175.743 176.094 -0.028 0.000 1.072 523 V CA -0.757 61.524 62.300 -0.032 0.000 0.937 523 V CB 2.394 34.188 31.823 -0.047 0.000 1.013 523 V HN 0.955 nan 8.190 nan 0.000 0.430 524 S N 0.913 116.601 115.700 -0.020 0.000 2.564 524 S HA 0.757 5.231 4.470 0.005 0.000 0.274 524 S C 0.379 174.971 174.600 -0.014 0.000 1.124 524 S CA -0.010 58.179 58.200 -0.017 0.000 0.869 524 S CB 1.769 64.962 63.200 -0.011 0.000 1.105 524 S HN 1.875 nan 8.310 nan 0.000 0.472 525 G N 1.392 110.184 108.800 -0.013 0.000 2.212 525 G HA2 -0.200 3.763 3.960 0.005 0.000 0.255 525 G HA3 -0.200 3.763 3.960 0.005 0.000 0.255 525 G C -0.178 174.714 174.900 -0.013 0.000 1.062 525 G CA -0.354 44.739 45.100 -0.010 0.000 0.815 525 G HN 0.644 nan 8.290 nan 0.000 0.497 526 I N 1.580 122.141 120.570 -0.016 0.000 2.588 526 I HA 0.413 4.587 4.170 0.005 0.000 0.283 526 I C 1.160 177.271 176.117 -0.010 0.000 1.119 526 I CA 0.850 62.140 61.300 -0.016 0.000 1.419 526 I CB 0.986 38.973 38.000 -0.021 0.000 1.394 526 I HN 0.379 nan 8.210 nan 0.000 0.562 527 T N 2.002 116.551 114.554 -0.009 0.000 2.906 527 T HA 0.869 5.222 4.350 0.005 0.000 0.295 527 T C -0.262 174.436 174.700 -0.004 0.000 1.061 527 T CA -0.411 61.686 62.100 -0.005 0.000 1.000 527 T CB 2.066 70.931 68.868 -0.005 0.000 1.103 527 T HN 1.189 nan 8.240 nan 0.000 0.486 528 G N 1.624 110.425 108.800 0.001 0.000 2.392 528 G HA2 0.213 4.176 3.960 0.005 0.000 0.677 528 G HA3 0.213 4.176 3.960 0.005 0.000 0.677 528 G C -0.290 174.615 174.900 0.009 0.000 1.334 528 G CA -0.802 44.300 45.100 0.003 0.000 0.961 528 G HN 0.778 nan 8.290 nan 0.000 0.616 529 M N 1.199 120.806 119.600 0.012 0.000 3.663 529 M HA 0.224 4.707 4.480 0.005 0.000 0.198 529 M C 1.116 177.426 176.300 0.017 0.000 1.365 529 M CA -0.296 55.015 55.300 0.018 0.000 1.595 529 M CB -0.720 31.893 32.600 0.022 0.000 1.120 529 M HN 0.558 nan 8.290 nan 0.000 0.522 530 V N 1.859 121.781 119.914 0.014 0.000 2.740 530 V HA 0.033 4.156 4.120 0.005 0.000 0.303 530 V C 0.182 176.289 176.094 0.021 0.000 1.054 530 V CA -0.098 62.211 62.300 0.014 0.000 1.106 530 V CB 0.977 32.806 31.823 0.008 0.000 0.957 530 V HN 0.513 nan 8.190 nan 0.000 0.486 531 D N 8.161 128.575 120.400 0.024 0.000 2.338 531 D HA 0.250 4.893 4.640 0.005 0.000 0.255 531 D C -1.431 174.896 176.300 0.044 0.000 1.237 531 D CA -2.013 52.005 54.000 0.030 0.000 0.883 531 D CB 1.739 42.554 40.800 0.026 0.000 1.087 531 D HN 0.419 nan 8.370 nan 0.000 0.485 532 P HA -0.148 nan 4.420 nan 0.000 0.222 532 P C 1.163 178.573 177.300 0.185 0.000 1.147 532 P CA 0.744 63.908 63.100 0.107 0.000 0.790 532 P CB 0.036 31.802 31.700 0.111 0.000 0.780 533 S N -0.711 115.056 115.700 0.112 0.000 2.507 533 S HA -0.038 4.436 4.470 0.005 0.000 0.235 533 S C 1.589 176.250 174.600 0.102 0.000 0.988 533 S CA 0.359 58.624 58.200 0.108 0.000 0.944 533 S CB -0.633 62.589 63.200 0.037 0.000 0.762 533 S HN -0.003 nan 8.310 nan 0.000 0.526 534 R N 0.757 121.301 120.500 0.074 0.000 2.427 534 R HA 0.474 4.817 4.340 0.005 0.000 0.262 534 R C -0.266 176.052 176.300 0.030 0.000 0.943 534 R CA -0.187 55.940 56.100 0.046 0.000 1.081 534 R CB -0.532 29.785 30.300 0.030 0.000 1.166 534 R HN 0.499 nan 8.270 nan 0.000 0.534 535 I N 1.370 121.957 120.570 0.028 0.000 2.336 535 I HA 0.190 4.364 4.170 0.005 0.000 0.292 535 I C -0.189 175.889 176.117 -0.066 0.000 0.991 535 I CA -0.711 60.569 61.300 -0.034 0.000 1.227 535 I CB 1.206 39.155 38.000 -0.084 0.000 1.366 535 I HN -0.138 nan 8.210 nan 0.000 0.466 536 N N 6.552 125.219 118.700 -0.055 0.000 2.519 536 N HA 0.584 5.327 4.740 0.005 0.000 0.286 536 N C -1.208 174.262 175.510 -0.066 0.000 1.079 536 N CA -0.460 52.555 53.050 -0.057 0.000 0.878 536 N CB 1.570 40.055 38.487 -0.003 0.000 1.375 536 N HN 0.427 nan 8.380 nan 0.000 0.514 537 V N 0.436 120.294 119.914 -0.094 0.000 3.160 537 V HA 0.876 5.000 4.120 0.005 0.000 0.310 537 V C 0.905 176.958 176.094 -0.069 0.000 1.181 537 V CA -0.367 61.884 62.300 -0.082 0.000 1.047 537 V CB 1.137 32.905 31.823 -0.091 0.000 1.068 537 V HN 0.469 nan 8.190 nan 0.000 0.441 538 A N 0.998 123.785 122.820 -0.056 0.000 1.929 538 A HA 0.220 4.543 4.320 0.005 0.000 0.216 538 A C 0.942 178.502 177.584 -0.041 0.000 1.176 538 A CA 1.998 54.010 52.037 -0.041 0.000 0.628 538 A CB -0.641 18.339 19.000 -0.034 0.000 0.816 538 A HN 1.164 nan 8.150 nan 0.000 0.444 539 N N -2.045 116.626 118.700 -0.048 0.000 2.431 539 N HA 0.472 5.215 4.740 0.005 0.000 0.275 539 N C -2.119 173.360 175.510 -0.051 0.000 1.091 539 N CA -0.426 52.599 53.050 -0.043 0.000 0.922 539 N CB 1.506 39.975 38.487 -0.029 0.000 1.666 539 N HN 0.071 nan 8.380 nan 0.000 0.484 540 L N 2.394 123.585 121.223 -0.054 0.000 2.409 540 L HA 0.992 5.335 4.340 0.005 0.000 0.272 540 L C -1.274 175.574 176.870 -0.036 0.000 0.980 540 L CA -0.344 54.464 54.840 -0.053 0.000 0.826 540 L CB 1.453 43.466 42.059 -0.077 0.000 1.268 540 L HN 0.738 nan 8.230 nan 0.000 0.407 541 A N 3.546 126.350 122.820 -0.028 0.000 2.589 541 A HA 0.808 5.131 4.320 0.005 0.000 0.296 541 A C -1.561 176.013 177.584 -0.016 0.000 1.062 541 A CA -0.630 51.395 52.037 -0.020 0.000 0.686 541 A CB 1.509 20.499 19.000 -0.017 0.000 1.282 541 A HN 0.476 nan 8.150 nan 0.000 0.404 542 E N 1.987 122.178 120.200 -0.014 0.000 2.683 542 E HA 0.223 4.576 4.350 0.005 0.000 0.224 542 E C -0.142 176.452 176.600 -0.010 0.000 1.046 542 E CA -0.461 55.932 56.400 -0.011 0.000 0.811 542 E CB 0.941 30.634 29.700 -0.011 0.000 1.296 542 E HN 0.657 nan 8.360 nan 0.000 0.421 543 E N 0.658 120.853 120.200 -0.009 0.000 2.208 543 E HA -0.037 4.316 4.350 0.005 0.000 0.193 543 E C 1.041 177.637 176.600 -0.006 0.000 0.988 543 E CA 0.636 57.032 56.400 -0.008 0.000 0.828 543 E CB 0.360 30.056 29.700 -0.007 0.000 0.763 543 E HN 0.418 nan 8.360 nan 0.000 0.478 544 G N 1.001 109.798 108.800 -0.006 0.000 4.222 544 G HA2 0.345 4.308 3.960 0.005 0.000 0.301 544 G HA3 0.345 4.308 3.960 0.005 0.000 0.301 544 G C 0.263 175.161 174.900 -0.004 0.000 1.171 544 G CA -0.350 44.747 45.100 -0.005 0.000 0.937 544 G HN -0.051 nan 8.290 nan 0.000 0.557 545 L N 0.452 121.671 121.223 -0.005 0.000 2.453 545 L HA 0.546 4.889 4.340 0.005 0.000 0.261 545 L C 1.417 178.284 176.870 -0.004 0.000 1.179 545 L CA -0.570 54.267 54.840 -0.005 0.000 0.813 545 L CB 0.938 42.993 42.059 -0.006 0.000 1.110 545 L HN 0.220 nan 8.230 nan 0.000 0.466 546 G N 0.431 109.229 108.800 -0.003 0.000 2.509 546 G HA2 0.116 4.080 3.960 0.005 0.000 0.269 546 G HA3 0.116 4.080 3.960 0.005 0.000 0.269 546 G C -0.095 174.803 174.900 -0.004 0.000 1.416 546 G CA -0.754 44.344 45.100 -0.003 0.000 1.052 546 G HN 0.632 nan 8.290 nan 0.000 0.542 547 N N -0.347 118.351 118.700 -0.003 0.000 2.407 547 N HA 0.065 4.808 4.740 0.005 0.000 0.250 547 N C -0.349 175.158 175.510 -0.004 0.000 1.236 547 N CA 0.631 53.679 53.050 -0.004 0.000 0.879 547 N CB 0.996 39.481 38.487 -0.003 0.000 1.088 547 N HN 0.218 nan 8.380 nan 0.000 0.450 548 I N 1.071 121.637 120.570 -0.007 0.000 2.603 548 I HA 0.386 4.559 4.170 0.005 0.000 0.300 548 I C 0.346 176.458 176.117 -0.008 0.000 1.017 548 I CA -0.758 60.538 61.300 -0.007 0.000 1.098 548 I CB 2.160 40.153 38.000 -0.012 0.000 1.279 548 I HN 0.258 nan 8.210 nan 0.000 0.437 549 R N 4.235 124.733 120.500 -0.004 0.000 2.575 549 R HA 0.758 5.101 4.340 0.005 0.000 0.293 549 R C -1.409 174.889 176.300 -0.003 0.000 0.983 549 R CA -0.595 55.501 56.100 -0.007 0.000 0.887 549 R CB 1.867 32.166 30.300 -0.001 0.000 1.184 549 R HN 0.731 nan 8.270 nan 0.000 0.445 550 A N 4.765 127.575 122.820 -0.017 0.000 2.260 550 A HA 0.347 4.670 4.320 0.005 0.000 0.312 550 A C -0.801 176.770 177.584 -0.021 0.000 1.321 550 A CA -0.717 51.311 52.037 -0.016 0.000 0.928 550 A CB 0.321 19.296 19.000 -0.041 0.000 1.158 550 A HN 0.790 nan 8.150 nan 0.000 0.542 551 N N 1.774 120.483 118.700 0.015 0.000 2.425 551 N HA 0.271 5.014 4.740 0.005 0.000 0.268 551 N C -0.919 174.580 175.510 -0.019 0.000 0.991 551 N CA 0.010 53.045 53.050 -0.025 0.000 0.931 551 N CB 1.830 40.379 38.487 0.103 0.000 1.130 551 N HN 0.501 nan 8.380 nan 0.000 0.493 552 S N 2.608 118.200 115.700 -0.181 0.000 2.449 552 S HA 0.637 5.110 4.470 0.005 0.000 0.310 552 S C -1.124 173.320 174.600 -0.260 0.000 1.096 552 S CA -0.570 57.598 58.200 -0.053 0.000 1.095 552 S CB 0.166 63.364 63.200 -0.003 0.000 1.007 552 S HN 0.305 nan 8.310 nan 0.000 0.474 553 F N 2.130 122.155 119.950 0.125 0.000 2.520 553 F HA 0.629 5.159 4.527 0.005 0.000 0.322 553 F C 1.318 177.116 175.800 -0.003 0.000 1.103 553 F CA -0.128 57.906 58.000 0.056 0.000 0.926 553 F CB 1.953 40.968 39.000 0.025 0.000 1.154 553 F HN 0.825 nan 8.300 nan 0.000 0.453 554 G N 1.281 110.118 108.800 0.061 0.000 2.148 554 G HA2 -0.292 3.672 3.960 0.005 0.000 0.254 554 G HA3 -0.292 3.672 3.960 0.005 0.000 0.254 554 G C -0.796 173.830 174.900 -0.457 0.000 0.981 554 G CA -0.094 44.890 45.100 -0.193 0.000 0.670 554 G HN 0.561 nan 8.290 nan 0.000 0.528 555 Y N -1.209 119.110 120.300 0.031 0.000 2.581 555 Y HA 0.544 5.097 4.550 0.005 0.000 0.345 555 Y C 0.359 176.254 175.900 -0.008 0.000 1.036 555 Y CA -1.202 56.907 58.100 0.015 0.000 1.042 555 Y CB 1.333 39.802 38.460 0.015 0.000 1.289 555 Y HN -0.056 nan 8.280 nan 0.000 0.471 556 D N 0.436 120.947 120.400 0.184 0.000 2.328 556 D HA 0.092 4.735 4.640 0.005 0.000 0.226 556 D C -0.238 176.094 176.300 0.054 0.000 1.066 556 D CA 0.494 54.552 54.000 0.096 0.000 0.861 556 D CB 0.134 40.992 40.800 0.096 0.000 0.912 556 D HN 0.408 nan 8.370 nan 0.000 0.521 557 S N -1.242 114.476 115.700 0.030 0.000 2.607 557 S HA 0.816 5.289 4.470 0.005 0.000 0.273 557 S C -0.870 173.665 174.600 -0.108 0.000 1.148 557 S CA -1.035 57.079 58.200 -0.143 0.000 0.833 557 S CB 2.477 65.463 63.200 -0.357 0.000 1.130 557 S HN -0.012 nan 8.310 nan 0.000 0.470 558 A N 0.370 123.097 122.820 -0.156 0.000 2.380 558 A HA 1.011 5.334 4.320 0.005 0.000 0.315 558 A C -0.300 177.213 177.584 -0.118 0.000 1.101 558 A CA -0.613 51.354 52.037 -0.116 0.000 0.771 558 A CB 1.342 20.277 19.000 -0.108 0.000 1.287 558 A HN 2.027 nan 8.150 nan 0.000 0.436 559 A N 1.070 123.806 122.820 -0.140 0.000 2.486 559 A HA 0.732 5.055 4.320 0.005 0.000 0.300 559 A C -1.158 176.289 177.584 -0.228 0.000 1.048 559 A CA -0.311 51.574 52.037 -0.254 0.000 0.696 559 A CB 0.919 19.747 19.000 -0.287 0.000 1.278 559 A HN 0.744 nan 8.150 nan 0.000 0.405 560 I N 2.408 122.811 120.570 -0.278 0.000 2.420 560 I HA 0.295 4.468 4.170 0.005 0.000 0.282 560 I C -0.229 175.743 176.117 -0.241 0.000 1.019 560 I CA -0.277 60.904 61.300 -0.199 0.000 1.130 560 I CB 1.657 39.573 38.000 -0.140 0.000 1.262 560 I HN 0.587 nan 8.210 nan 0.000 0.454 561 K N 6.071 126.352 120.400 -0.199 0.000 2.118 561 K HA 0.770 5.093 4.320 0.005 0.000 0.254 561 K C -1.162 175.372 176.600 -0.111 0.000 0.961 561 K CA -0.858 55.316 56.287 -0.188 0.000 0.876 561 K CB 2.306 34.705 32.500 -0.169 0.000 1.077 561 K HN 0.310 nan 8.250 nan 0.000 0.440 562 L N 1.609 122.775 121.223 -0.095 0.000 2.365 562 L HA 0.524 4.867 4.340 0.005 0.000 0.273 562 L C -0.433 176.409 176.870 -0.047 0.000 1.000 562 L CA -0.489 54.318 54.840 -0.056 0.000 0.819 562 L CB 1.769 43.797 42.059 -0.051 0.000 1.284 562 L HN 0.481 nan 8.230 nan 0.000 0.418 563 R N 3.296 123.784 120.500 -0.019 0.000 2.483 563 R HA 0.612 4.956 4.340 0.005 0.000 0.303 563 R C -1.442 174.865 176.300 0.012 0.000 0.987 563 R CA -0.493 55.581 56.100 -0.045 0.000 0.881 563 R CB 1.143 31.392 30.300 -0.085 0.000 1.177 563 R HN 0.638 nan 8.270 nan 0.000 0.451 564 I N 5.324 125.877 120.570 -0.027 0.000 2.287 564 I HA 0.132 4.305 4.170 0.005 0.000 0.290 564 I C 1.352 177.468 176.117 -0.002 0.000 1.069 564 I CA -0.540 60.772 61.300 0.021 0.000 1.237 564 I CB 1.070 39.070 38.000 0.000 0.000 1.418 564 I HN 0.670 nan 8.210 nan 0.000 0.481 565 H N 4.835 123.898 119.070 -0.011 0.000 2.456 565 H HA -0.150 4.410 4.556 0.006 0.000 0.296 565 H C 2.029 177.354 175.328 -0.006 0.000 1.079 565 H CA 1.300 57.343 56.048 -0.008 0.000 1.322 565 H CB 0.386 30.143 29.762 -0.007 0.000 1.388 565 H HN 0.571 nan 8.280 nan 0.000 0.538 566 K N 0.901 121.354 120.400 0.088 0.000 2.147 566 K HA -0.149 4.174 4.320 0.005 0.000 0.205 566 K C 2.159 178.767 176.600 0.014 0.000 1.049 566 K CA 0.861 57.175 56.287 0.044 0.000 0.936 566 K CB -0.005 32.515 32.500 0.034 0.000 0.722 566 K HN 0.077 nan 8.250 nan 0.000 0.446 567 L N -0.277 120.944 121.223 -0.004 0.000 2.049 567 L HA 0.084 4.427 4.340 0.005 0.000 0.203 567 L C 0.313 177.160 176.870 -0.038 0.000 1.074 567 L CA 1.289 56.116 54.840 -0.022 0.000 0.749 567 L CB 0.263 42.304 42.059 -0.029 0.000 0.907 567 L HN 0.112 nan 8.230 nan 0.000 0.439 568 S N -1.928 113.727 115.700 -0.074 0.000 2.563 568 S HA 0.295 4.768 4.470 0.005 0.000 0.279 568 S C 0.109 174.586 174.600 -0.206 0.000 1.155 568 S CA -0.726 57.415 58.200 -0.098 0.000 0.928 568 S CB 1.022 64.169 63.200 -0.089 0.000 1.107 568 S HN 0.240 nan 8.310 nan 0.000 0.462 569 K N 1.612 121.910 120.400 -0.170 0.000 2.418 569 K HA 0.051 4.374 4.320 0.005 0.000 0.195 569 K C 1.426 177.900 176.600 -0.209 0.000 1.035 569 K CA 1.216 57.343 56.287 -0.268 0.000 1.003 569 K CB 0.075 32.575 32.500 0.000 0.000 0.793 569 K HN 0.778 nan 8.250 nan 0.000 0.494 570 T N -2.110 112.366 114.554 -0.129 0.000 2.990 570 T HA 0.257 4.610 4.350 0.005 0.000 0.250 570 T C 0.516 175.172 174.700 -0.074 0.000 1.041 570 T CA -0.273 61.781 62.100 -0.076 0.000 1.010 570 T CB 0.165 69.009 68.868 -0.039 0.000 1.003 570 T HN -0.108 nan 8.240 nan 0.000 0.499 571 L N 2.209 123.376 121.223 -0.093 0.000 2.362 571 L HA 0.525 4.869 4.340 0.005 0.000 0.275 571 L C -0.959 175.860 176.870 -0.085 0.000 0.998 571 L CA -1.174 53.625 54.840 -0.068 0.000 0.820 571 L CB 1.889 43.917 42.059 -0.051 0.000 1.270 571 L HN 0.032 nan 8.230 nan 0.000 0.415 572 D N 0.995 121.358 120.400 -0.062 0.000 2.424 572 D HA 0.028 4.671 4.640 0.005 0.000 0.244 572 D C 0.951 177.220 176.300 -0.051 0.000 1.134 572 D CA 0.198 54.160 54.000 -0.063 0.000 0.881 572 D CB 1.698 42.465 40.800 -0.054 0.000 1.191 572 D HN 0.639 nan 8.370 nan 0.000 0.445 573 S N 0.971 116.638 115.700 -0.056 0.000 2.503 573 S HA 0.276 4.750 4.470 0.005 0.000 0.217 573 S C 0.871 175.448 174.600 -0.038 0.000 0.999 573 S CA 0.099 58.272 58.200 -0.045 0.000 0.914 573 S CB 0.651 63.825 63.200 -0.045 0.000 0.782 573 S HN 0.612 nan 8.310 nan 0.000 0.520 574 G N -0.454 108.318 108.800 -0.048 0.000 2.576 574 G HA2 0.685 4.648 3.960 0.005 0.000 0.290 574 G HA3 0.685 4.648 3.960 0.005 0.000 0.290 574 G C -1.728 173.115 174.900 -0.096 0.000 1.442 574 G CA -0.281 44.789 45.100 -0.049 0.000 0.792 574 G HN 0.864 nan 8.290 nan 0.000 0.491 575 A N -0.848 121.900 122.820 -0.120 0.000 2.612 575 A HA 0.768 5.091 4.320 0.005 0.000 0.293 575 A C -2.074 175.372 177.584 -0.230 0.000 1.075 575 A CA -0.592 51.279 52.037 -0.276 0.000 0.680 575 A CB 1.906 20.570 19.000 -0.560 0.000 1.279 575 A HN 1.957 nan 8.150 nan 0.000 0.411 576 L N 1.381 122.424 121.223 -0.300 0.000 2.316 576 L HA 0.779 5.122 4.340 0.005 0.000 0.280 576 L C -1.773 174.927 176.870 -0.284 0.000 1.006 576 L CA -0.300 54.428 54.840 -0.187 0.000 0.836 576 L CB 0.355 42.340 42.059 -0.125 0.000 1.221 576 L HN 0.603 nan 8.230 nan 0.000 0.418 577 Y N 2.190 122.430 120.300 -0.100 0.000 2.528 577 Y HA 0.709 5.262 4.550 0.006 0.000 0.335 577 Y C 0.297 176.035 175.900 -0.270 0.000 1.093 577 Y CA -0.470 57.486 58.100 -0.239 0.000 1.134 577 Y CB 2.303 40.579 38.460 -0.307 0.000 1.253 577 Y HN 0.579 nan 8.280 nan 0.000 0.478 578 S N 1.684 117.260 115.700 -0.206 0.000 2.561 578 S HA 0.499 4.972 4.470 0.005 0.000 0.303 578 S C -1.680 172.652 174.600 -0.447 0.000 1.110 578 S CA -0.595 57.461 58.200 -0.241 0.000 1.034 578 S CB 0.235 63.355 63.200 -0.133 0.000 1.010 578 S HN 0.665 nan 8.310 nan 0.000 0.482 579 H N 3.679 122.522 119.070 -0.379 0.000 2.538 579 H HA 0.422 4.982 4.556 0.005 0.000 0.353 579 H C -0.117 175.089 175.328 -0.203 0.000 1.109 579 H CA -0.589 55.223 56.048 -0.394 0.000 1.192 579 H CB 1.386 30.663 29.762 -0.808 0.000 1.555 579 H HN 0.559 nan 8.280 nan 0.000 0.518 580 I N 2.701 123.297 120.570 0.043 0.000 2.710 580 I HA -0.137 4.036 4.170 0.005 0.000 0.286 580 I C 0.452 176.649 176.117 0.134 0.000 1.181 580 I CA 0.405 61.744 61.300 0.065 0.000 1.430 580 I CB 0.123 38.152 38.000 0.049 0.000 1.367 580 I HN 0.343 nan 8.210 nan 0.000 0.577 581 N N 5.350 124.122 118.700 0.121 0.000 2.422 581 N HA 0.401 5.144 4.740 0.005 0.000 0.266 581 N C 0.396 175.930 175.510 0.040 0.000 1.007 581 N CA 0.480 53.588 53.050 0.096 0.000 0.941 581 N CB 1.701 40.230 38.487 0.070 0.000 1.115 581 N HN 0.943 nan 8.380 nan 0.000 0.492 582 G N 1.458 110.271 108.800 0.023 0.000 2.553 582 G HA2 -0.208 3.756 3.960 0.005 0.000 0.242 582 G HA3 -0.208 3.756 3.960 0.005 0.000 0.242 582 G C 0.285 175.195 174.900 0.017 0.000 1.277 582 G CA -0.337 44.769 45.100 0.008 0.000 0.910 582 G HN 0.751 nan 8.290 nan 0.000 0.576 583 G N -1.050 107.756 108.800 0.010 0.000 2.667 583 G HA2 0.605 4.568 3.960 0.005 0.000 0.250 583 G HA3 0.605 4.568 3.960 0.005 0.000 0.250 583 G C 1.382 176.289 174.900 0.012 0.000 1.212 583 G CA 1.113 46.219 45.100 0.011 0.000 0.874 583 G HN 2.034 nan 8.290 nan 0.000 0.561 584 A N -0.501 122.325 122.820 0.010 0.000 2.178 584 A HA 0.187 4.510 4.320 0.005 0.000 0.218 584 A C 2.083 179.670 177.584 0.004 0.000 1.157 584 A CA 1.717 53.759 52.037 0.007 0.000 0.689 584 A CB -0.172 18.831 19.000 0.005 0.000 0.787 584 A HN 1.102 nan 8.150 nan 0.000 0.465 585 G N -0.632 108.170 108.800 0.004 0.000 3.393 585 G HA2 0.226 4.189 3.960 0.005 0.000 0.255 585 G HA3 0.226 4.189 3.960 0.005 0.000 0.255 585 G C 1.281 176.183 174.900 0.003 0.000 1.097 585 G CA 0.860 45.961 45.100 0.003 0.000 0.780 585 G HN 0.648 nan 8.290 nan 0.000 0.540 586 S N -0.379 115.325 115.700 0.005 0.000 2.453 586 S HA 0.228 4.701 4.470 0.005 0.000 0.231 586 S C 2.098 176.703 174.600 0.007 0.000 1.005 586 S CA 1.098 59.301 58.200 0.006 0.000 0.949 586 S CB -0.267 62.938 63.200 0.009 0.000 0.774 586 S HN 1.378 nan 8.310 nan 0.000 0.510 587 G N 0.261 109.065 108.800 0.006 0.000 2.168 587 G HA2 -0.248 3.716 3.960 0.005 0.000 0.257 587 G HA3 -0.248 3.716 3.960 0.005 0.000 0.257 587 G C 0.035 174.942 174.900 0.012 0.000 0.997 587 G CA 0.515 45.618 45.100 0.006 0.000 0.708 587 G HN 1.080 nan 8.290 nan 0.000 0.520 588 S N -0.968 114.743 115.700 0.018 0.000 2.541 588 S HA 0.921 5.394 4.470 0.005 0.000 0.280 588 S C -0.137 174.493 174.600 0.050 0.000 1.112 588 S CA 0.720 58.939 58.200 0.032 0.000 0.925 588 S CB 1.762 64.980 63.200 0.029 0.000 1.067 588 S HN 1.880 nan 8.310 nan 0.000 0.479 589 A N 2.464 125.325 122.820 0.068 0.000 2.566 589 A HA 0.841 5.164 4.320 0.005 0.000 0.292 589 A C -1.702 175.987 177.584 0.175 0.000 1.112 589 A CA -0.751 51.340 52.037 0.091 0.000 0.707 589 A CB 1.050 20.063 19.000 0.022 0.000 1.302 589 A HN 1.272 nan 8.150 nan 0.000 0.409 590 Y N -0.823 119.535 120.300 0.097 0.000 2.429 590 Y HA 0.804 5.357 4.550 0.006 0.000 0.342 590 Y C -0.213 175.779 175.900 0.152 0.000 1.004 590 Y CA -0.775 57.397 58.100 0.120 0.000 1.075 590 Y CB 1.398 39.947 38.460 0.148 0.000 1.214 590 Y HN 0.445 nan 8.280 nan 0.000 0.455 591 T N 4.540 119.224 114.554 0.217 0.000 2.867 591 T HA 0.365 4.719 4.350 0.005 0.000 0.282 591 T C -1.149 173.684 174.700 0.221 0.000 1.000 591 T CA -0.673 61.504 62.100 0.129 0.000 1.042 591 T CB 1.185 70.105 68.868 0.088 0.000 0.973 591 T HN 0.755 nan 8.240 nan 0.000 0.465 592 Q N 2.374 122.295 119.800 0.202 0.000 2.305 592 Q HA 0.602 4.945 4.340 0.005 0.000 0.271 592 Q C -2.043 174.068 176.000 0.186 0.000 1.046 592 Q CA -0.872 55.082 55.803 0.252 0.000 0.798 592 Q CB 1.677 30.633 28.738 0.363 0.000 1.286 592 Q HN 0.446 nan 8.270 nan 0.000 0.435 593 L N 3.685 124.984 121.223 0.127 0.000 2.319 593 L HA 0.611 4.955 4.340 0.005 0.000 0.281 593 L C -0.749 176.162 176.870 0.068 0.000 1.005 593 L CA 0.098 54.979 54.840 0.069 0.000 0.828 593 L CB 1.777 43.858 42.059 0.036 0.000 1.227 593 L HN 0.796 nan 8.230 nan 0.000 0.415 594 T N 2.057 116.649 114.554 0.063 0.000 2.930 594 T HA 0.986 5.340 4.350 0.005 0.000 0.290 594 T C -0.630 174.079 174.700 0.015 0.000 1.052 594 T CA -0.350 61.786 62.100 0.061 0.000 1.017 594 T CB 1.940 70.888 68.868 0.134 0.000 1.137 594 T HN 0.905 nan 8.240 nan 0.000 0.511 595 A N 1.502 124.325 122.820 0.005 0.000 2.486 595 A HA 0.714 5.038 4.320 0.005 0.000 0.300 595 A C -0.725 176.849 177.584 -0.017 0.000 1.048 595 A CA -0.956 51.072 52.037 -0.016 0.000 0.696 595 A CB 1.177 20.158 19.000 -0.031 0.000 1.278 595 A HN 1.117 nan 8.150 nan 0.000 0.405 596 I N 1.415 121.972 120.570 -0.022 0.000 2.575 596 I HA 0.478 4.652 4.170 0.005 0.000 0.285 596 I C 0.264 176.360 176.117 -0.034 0.000 1.085 596 I CA 0.542 61.827 61.300 -0.024 0.000 1.403 596 I CB 1.043 39.028 38.000 -0.026 0.000 1.409 596 I HN 0.615 nan 8.210 nan 0.000 0.557 597 S N 4.212 119.892 115.700 -0.034 0.000 2.536 597 S HA 0.560 5.034 4.470 0.005 0.000 0.271 597 S C 0.090 174.671 174.600 -0.032 0.000 1.134 597 S CA 0.085 58.262 58.200 -0.039 0.000 0.897 597 S CB 1.381 64.551 63.200 -0.050 0.000 1.094 597 S HN 1.247 nan 8.310 nan 0.000 0.473 598 G N 2.472 111.255 108.800 -0.028 0.000 2.305 598 G HA2 -0.243 3.720 3.960 0.005 0.000 0.287 598 G HA3 -0.243 3.720 3.960 0.005 0.000 0.287 598 G C 0.513 175.401 174.900 -0.019 0.000 1.036 598 G CA 0.808 45.896 45.100 -0.021 0.000 0.887 598 G HN 1.799 nan 8.290 nan 0.000 0.505 599 S N -2.392 113.296 115.700 -0.021 0.000 3.521 599 S HA -0.218 4.255 4.470 0.005 0.000 0.328 599 S C 0.786 175.376 174.600 -0.018 0.000 1.165 599 S CA 1.489 59.676 58.200 -0.020 0.000 0.941 599 S CB -1.354 61.836 63.200 -0.018 0.000 0.951 599 S HN 1.485 nan 8.310 nan 0.000 0.539 600 T N 2.878 117.421 114.554 -0.019 0.000 2.874 600 T HA 0.434 4.788 4.350 0.005 0.000 0.321 600 T C -2.486 172.208 174.700 -0.010 0.000 1.075 600 T CA -1.264 60.827 62.100 -0.015 0.000 0.966 600 T CB 1.361 70.217 68.868 -0.019 0.000 1.001 600 T HN -0.067 nan 8.240 nan 0.000 0.476 601 P HA 0.117 nan 4.420 nan 0.000 0.265 601 P C 0.142 177.459 177.300 0.028 0.000 1.187 601 P CA 0.358 63.465 63.100 0.012 0.000 0.766 601 P CB 0.290 32.004 31.700 0.023 0.000 0.820 602 D N 0.343 120.771 120.400 0.046 0.000 3.041 602 D HA -0.219 4.424 4.640 0.005 0.000 0.220 602 D C 1.118 177.428 176.300 0.016 0.000 1.157 602 D CA 1.323 55.365 54.000 0.069 0.000 0.876 602 D CB -1.521 39.349 40.800 0.117 0.000 1.107 602 D HN 0.450 nan 8.370 nan 0.000 0.422 603 A N -0.550 122.266 122.820 -0.007 0.000 1.933 603 A HA 0.087 4.410 4.320 0.005 0.000 0.218 603 A C 1.192 178.748 177.584 -0.048 0.000 1.175 603 A CA 1.278 53.296 52.037 -0.032 0.000 0.628 603 A CB 0.471 19.449 19.000 -0.037 0.000 0.814 603 A HN 0.209 nan 8.150 nan 0.000 0.444 604 V N 0.449 120.339 119.914 -0.040 0.000 2.540 604 V HA 0.602 4.725 4.120 0.005 0.000 0.302 604 V C -0.365 175.711 176.094 -0.030 0.000 1.035 604 V CA 0.058 62.324 62.300 -0.055 0.000 0.873 604 V CB 1.474 33.259 31.823 -0.063 0.000 0.992 604 V HN 0.580 nan 8.190 nan 0.000 0.428 605 S N 4.389 120.067 115.700 -0.038 0.000 2.550 605 S HA 0.769 5.242 4.470 0.005 0.000 0.270 605 S C -1.305 173.289 174.600 -0.010 0.000 1.145 605 S CA -0.752 57.447 58.200 -0.003 0.000 0.852 605 S CB 1.856 65.076 63.200 0.033 0.000 1.119 605 S HN 0.777 nan 8.310 nan 0.000 0.465 606 L N 1.401 122.635 121.223 0.019 0.000 2.309 606 L HA 0.763 5.106 4.340 0.005 0.000 0.282 606 L C -1.065 175.845 176.870 0.067 0.000 1.036 606 L CA -0.463 54.392 54.840 0.026 0.000 0.806 606 L CB 1.251 43.324 42.059 0.023 0.000 1.220 606 L HN 0.848 nan 8.230 nan 0.000 0.429 607 K N 3.365 123.803 120.400 0.064 0.000 2.328 607 K HA 0.711 5.035 4.320 0.005 0.000 0.246 607 K C -1.533 175.140 176.600 0.122 0.000 0.955 607 K CA -0.609 55.756 56.287 0.130 0.000 0.817 607 K CB 2.563 35.107 32.500 0.074 0.000 1.208 607 K HN 0.318 nan 8.250 nan 0.000 0.432 608 V N 2.881 122.903 119.914 0.179 0.000 2.443 608 V HA 0.275 4.398 4.120 0.005 0.000 0.293 608 V C -0.202 176.001 176.094 0.183 0.000 1.021 608 V CA -0.713 61.671 62.300 0.140 0.000 0.848 608 V CB 1.119 33.007 31.823 0.109 0.000 0.998 608 V HN 0.918 nan 8.190 nan 0.000 0.424 609 N N 2.634 121.413 118.700 0.133 0.000 2.869 609 N HA -0.216 4.527 4.740 0.005 0.000 0.249 609 N C 0.209 175.792 175.510 0.122 0.000 1.104 609 N CA 0.927 54.049 53.050 0.120 0.000 0.760 609 N CB -1.409 37.152 38.487 0.122 0.000 1.108 609 N HN 0.970 nan 8.380 nan 0.000 0.555 610 H N 2.144 121.170 119.070 -0.073 0.000 3.034 610 H HA 0.011 4.570 4.556 0.005 0.000 0.324 610 H C 0.398 175.617 175.328 -0.182 0.000 1.015 610 H CA 1.262 57.096 56.048 -0.357 0.000 1.429 610 H CB 0.469 29.897 29.762 -0.557 0.000 1.429 610 H HN 0.177 nan 8.280 nan 0.000 0.585 611 K N 3.510 123.500 120.400 -0.683 0.000 3.088 611 K HA -0.265 4.058 4.320 0.005 0.000 0.273 611 K C 0.219 176.718 176.600 -0.169 0.000 1.111 611 K CA 1.261 57.292 56.287 -0.427 0.000 0.803 611 K CB -1.319 30.891 32.500 -0.483 0.000 1.226 611 K HN 0.968 nan 8.250 nan 0.000 0.485 612 D N -1.295 119.056 120.400 -0.082 0.000 2.837 612 D HA -0.223 4.420 4.640 0.005 0.000 0.230 612 D C 1.014 177.303 176.300 -0.019 0.000 1.152 612 D CA 1.344 55.331 54.000 -0.022 0.000 0.736 612 D CB -1.306 39.484 40.800 -0.017 0.000 1.084 612 D HN 0.599 nan 8.370 nan 0.000 0.429 613 C N -1.124 118.162 119.300 -0.023 0.000 2.500 613 C HA 0.235 4.699 4.460 0.005 0.000 0.273 613 C C 1.483 176.481 174.990 0.013 0.000 1.428 613 C CA 0.351 59.364 59.018 -0.007 0.000 1.766 613 C CB -0.174 27.564 27.740 -0.003 0.000 1.817 613 C HN 0.471 nan 8.230 nan 0.000 0.543 614 R N 0.176 120.691 120.500 0.024 0.000 3.951 614 R HA -0.114 4.229 4.340 0.005 0.000 0.352 614 R C 0.315 176.637 176.300 0.037 0.000 1.178 614 R CA 1.117 57.236 56.100 0.031 0.000 0.949 614 R CB -2.783 27.531 30.300 0.023 0.000 1.452 614 R HN 0.858 nan 8.270 nan 0.000 0.540 615 G N -0.848 107.976 108.800 0.041 0.000 2.569 615 G HA2 0.777 4.740 3.960 0.005 0.000 0.300 615 G HA3 0.777 4.740 3.960 0.005 0.000 0.300 615 G C -1.054 173.878 174.900 0.053 0.000 1.269 615 G CA -0.094 45.032 45.100 0.044 0.000 0.959 615 G HN 0.346 nan 8.290 nan 0.000 0.478 616 A N 0.158 123.009 122.820 0.053 0.000 2.274 616 A HA 0.637 4.961 4.320 0.005 0.000 0.309 616 A C 0.070 177.683 177.584 0.048 0.000 1.226 616 A CA -0.477 51.593 52.037 0.055 0.000 0.853 616 A CB 0.706 19.738 19.000 0.054 0.000 1.146 616 A HN 0.650 nan 8.150 nan 0.000 0.518 617 E N 3.240 123.460 120.200 0.034 0.000 2.130 617 E HA 0.410 4.763 4.350 0.005 0.000 0.284 617 E C -0.999 175.613 176.600 0.020 0.000 1.018 617 E CA -0.460 55.949 56.400 0.014 0.000 0.817 617 E CB 0.469 30.144 29.700 -0.042 0.000 1.078 617 E HN 0.508 nan 8.360 nan 0.000 0.396 618 I N 6.985 127.585 120.570 0.049 0.000 2.362 618 I HA 0.305 4.479 4.170 0.005 0.000 0.289 618 I C -2.021 174.139 176.117 0.072 0.000 0.994 618 I CA -2.540 58.798 61.300 0.064 0.000 1.158 618 I CB 0.932 38.993 38.000 0.102 0.000 1.315 618 I HN 0.515 nan 8.210 nan 0.000 0.451 619 P HA 0.351 nan 4.420 nan 0.000 0.275 619 P C -0.998 176.334 177.300 0.053 0.000 1.227 619 P CA -0.011 63.047 63.100 -0.070 0.000 0.781 619 P CB 0.582 32.225 31.700 -0.095 0.000 0.906 620 F N 0.164 120.135 119.950 0.034 0.000 2.561 620 F HA 0.557 5.088 4.527 0.006 0.000 0.321 620 F C -0.493 175.376 175.800 0.116 0.000 1.065 620 F CA -1.853 56.206 58.000 0.099 0.000 0.934 620 F CB 0.454 39.541 39.000 0.146 0.000 1.215 620 F HN -0.020 nan 8.300 nan 0.000 0.471 621 V N 3.434 123.610 119.914 0.435 0.000 2.493 621 V HA 0.077 4.201 4.120 0.005 0.000 0.292 621 V C -1.296 175.084 176.094 0.477 0.000 1.016 621 V CA -0.832 61.679 62.300 0.351 0.000 1.097 621 V CB 0.471 32.535 31.823 0.402 0.000 0.947 621 V HN 0.747 nan 8.190 nan 0.000 0.479 622 P HA 0.076 nan 4.420 nan 0.000 0.242 622 P C 0.028 177.580 177.300 0.419 0.000 1.197 622 P CA 0.764 64.044 63.100 0.300 0.000 0.765 622 P CB 0.626 32.377 31.700 0.085 0.000 0.936 623 D N -1.153 119.490 120.400 0.405 0.000 2.825 623 D HA 0.193 4.837 4.640 0.005 0.000 0.327 623 D C -0.584 175.888 176.300 0.286 0.000 1.277 623 D CA -0.730 53.474 54.000 0.340 0.000 0.950 623 D CB 0.972 41.904 40.800 0.220 0.000 1.438 623 D HN -0.353 nan 8.370 nan 0.000 0.526 624 I N 1.651 122.300 120.570 0.132 0.000 2.662 624 I HA 0.229 4.402 4.170 0.005 0.000 0.285 624 I C 0.831 176.747 176.117 -0.335 0.000 1.161 624 I CA -0.259 60.968 61.300 -0.120 0.000 1.415 624 I CB -0.730 37.214 38.000 -0.093 0.000 1.385 624 I HN 0.361 nan 8.210 nan 0.000 0.552 625 A N 6.289 128.658 122.820 -0.751 0.000 2.450 625 A HA 0.382 4.705 4.320 0.005 0.000 0.255 625 A C 0.787 177.979 177.584 -0.652 0.000 1.096 625 A CA -0.412 51.347 52.037 -0.463 0.000 0.778 625 A CB -0.004 18.838 19.000 -0.263 0.000 1.031 625 A HN 0.823 nan 8.150 nan 0.000 0.494 626 S N 2.242 117.300 115.700 -1.070 0.000 2.593 626 S HA 0.145 4.618 4.470 0.005 0.000 0.269 626 S C 0.368 174.660 174.600 -0.513 0.000 1.334 626 S CA -0.246 57.467 58.200 -0.811 0.000 1.015 626 S CB 0.704 63.339 63.200 -0.942 0.000 0.912 626 S HN 0.641 nan 8.310 nan 0.000 0.541 627 D N 1.627 121.861 120.400 -0.276 0.000 2.133 627 D HA -0.152 4.491 4.640 0.005 0.000 0.195 627 D C 1.502 177.771 176.300 -0.052 0.000 0.997 627 D CA 1.812 55.740 54.000 -0.121 0.000 0.840 627 D CB -0.423 40.329 40.800 -0.079 0.000 0.947 627 D HN 0.873 nan 8.370 nan 0.000 0.452 628 D N -0.393 119.970 120.400 -0.061 0.000 2.363 628 D HA -0.142 4.501 4.640 0.005 0.000 0.226 628 D C 1.617 178.049 176.300 0.220 0.000 1.020 628 D CA 0.091 54.127 54.000 0.060 0.000 0.892 628 D CB -0.620 40.215 40.800 0.058 0.000 0.900 628 D HN 0.118 nan 8.370 nan 0.000 0.531 629 F N 1.025 120.972 119.950 -0.006 0.000 2.293 629 F HA 0.197 4.728 4.527 0.005 0.000 0.300 629 F C 1.345 177.154 175.800 0.014 0.000 1.086 629 F CA -0.382 57.619 58.000 0.002 0.000 1.375 629 F CB -0.578 38.420 39.000 -0.003 0.000 1.045 629 F HN 0.027 nan 8.300 nan 0.000 0.516 630 I N 0.192 120.888 120.570 0.211 0.000 2.396 630 I HA 0.060 4.233 4.170 0.005 0.000 0.292 630 I C 1.180 177.351 176.117 0.090 0.000 0.999 630 I CA -0.040 61.339 61.300 0.132 0.000 1.310 630 I CB 1.123 39.198 38.000 0.125 0.000 1.404 630 I HN -0.069 nan 8.210 nan 0.000 0.496 631 K N 4.434 124.871 120.400 0.062 0.000 2.108 631 K HA 0.117 4.440 4.320 0.005 0.000 0.204 631 K C -0.183 176.440 176.600 0.039 0.000 1.036 631 K CA 0.369 56.683 56.287 0.044 0.000 0.965 631 K CB 0.302 32.818 32.500 0.027 0.000 0.804 631 K HN 0.603 nan 8.250 nan 0.000 0.454 632 D N 0.606 121.027 120.400 0.035 0.000 2.269 632 D HA 0.187 4.831 4.640 0.005 0.000 0.244 632 D C -0.749 175.575 176.300 0.041 0.000 0.992 632 D CA -0.259 53.760 54.000 0.032 0.000 0.894 632 D CB 2.106 42.919 40.800 0.022 0.000 1.248 632 D HN 0.021 nan 8.370 nan 0.000 0.468 633 S N -0.050 115.673 115.700 0.038 0.000 2.584 633 S HA 0.075 4.549 4.470 0.005 0.000 0.270 633 S C 0.776 175.405 174.600 0.049 0.000 1.346 633 S CA -0.200 58.026 58.200 0.044 0.000 1.018 633 S CB 0.876 64.097 63.200 0.036 0.000 0.899 633 S HN 0.545 nan 8.310 nan 0.000 0.542 634 S N -0.182 115.554 115.700 0.061 0.000 3.682 634 S HA -0.175 4.299 4.470 0.005 0.000 0.354 634 S C -0.208 174.448 174.600 0.093 0.000 1.034 634 S CA 0.424 58.668 58.200 0.073 0.000 1.084 634 S CB -1.721 61.513 63.200 0.057 0.000 0.903 634 S HN 0.764 nan 8.310 nan 0.000 0.470 635 C N 1.201 120.565 119.300 0.107 0.000 2.994 635 C HA 0.909 5.373 4.460 0.005 0.000 0.304 635 C C -0.302 174.805 174.990 0.195 0.000 1.273 635 C CA -0.936 58.144 59.018 0.103 0.000 1.537 635 C CB 1.424 29.183 27.740 0.032 0.000 2.001 635 C HN 0.697 nan 8.230 nan 0.000 0.471 636 F N 0.919 120.905 119.950 0.061 0.000 2.577 636 F HA 0.891 5.422 4.527 0.006 0.000 0.318 636 F C -1.309 174.551 175.800 0.100 0.000 1.065 636 F CA -1.327 56.720 58.000 0.078 0.000 0.929 636 F CB 1.045 40.082 39.000 0.062 0.000 1.237 636 F HN 0.379 nan 8.300 nan 0.000 0.468 637 L N 5.422 126.810 121.223 0.276 0.000 2.377 637 L HA 0.634 4.978 4.340 0.005 0.000 0.270 637 L C -2.691 174.412 176.870 0.388 0.000 0.991 637 L CA -2.590 52.381 54.840 0.218 0.000 0.851 637 L CB 1.544 43.739 42.059 0.228 0.000 1.218 637 L HN 0.452 nan 8.230 nan 0.000 0.420 638 P HA 0.260 nan 4.420 nan 0.000 0.275 638 P C -1.762 175.795 177.300 0.428 0.000 1.228 638 P CA 0.170 63.472 63.100 0.337 0.000 0.786 638 P CB 0.691 32.577 31.700 0.310 0.000 0.927 639 Y N -0.644 119.793 120.300 0.228 0.000 2.638 639 Y HA 0.552 5.105 4.550 0.006 0.000 0.335 639 Y C -1.599 174.443 175.900 0.237 0.000 1.155 639 Y CA -1.577 56.702 58.100 0.298 0.000 1.046 639 Y CB 1.034 39.648 38.460 0.257 0.000 1.303 639 Y HN 0.435 nan 8.280 nan 0.000 0.460 640 W N 3.549 125.040 121.300 0.319 0.000 2.390 640 W HA 0.453 5.117 4.660 0.005 0.000 0.312 640 W C -1.153 175.466 176.519 0.167 0.000 1.123 640 W CA -0.446 56.966 57.345 0.111 0.000 1.202 640 W CB 1.726 31.360 29.460 0.289 0.000 1.251 640 W HN 0.872 nan 8.180 nan 0.000 0.511 641 E N 4.471 124.275 120.200 -0.660 0.000 2.173 641 E HA -0.004 4.349 4.350 0.005 0.000 0.249 641 E C 0.622 176.690 176.600 -0.885 0.000 0.923 641 E CA -0.154 55.930 56.400 -0.526 0.000 0.754 641 E CB 0.576 30.069 29.700 -0.345 0.000 1.177 641 E HN 0.542 nan 8.360 nan 0.000 0.430 642 N N 3.491 121.830 118.700 -0.602 0.000 2.223 642 N HA -0.201 4.543 4.740 0.005 0.000 0.185 642 N C 1.411 176.813 175.510 -0.181 0.000 1.016 642 N CA 1.733 54.594 53.050 -0.315 0.000 0.863 642 N CB 0.007 38.591 38.487 0.162 0.000 0.983 642 N HN 0.647 nan 8.380 nan 0.000 0.429 643 N N -1.896 116.709 118.700 -0.157 0.000 2.550 643 N HA -0.026 4.717 4.740 0.005 0.000 0.186 643 N C 0.220 175.659 175.510 -0.119 0.000 1.110 643 N CA 0.765 53.759 53.050 -0.093 0.000 0.912 643 N CB 0.112 38.563 38.487 -0.060 0.000 0.968 643 N HN -0.021 nan 8.380 nan 0.000 0.448 644 S N -1.007 114.571 115.700 -0.204 0.000 2.733 644 S HA 0.083 4.557 4.470 0.005 0.000 0.247 644 S C -0.201 174.263 174.600 -0.226 0.000 1.043 644 S CA -0.276 57.813 58.200 -0.185 0.000 1.066 644 S CB 0.826 63.915 63.200 -0.185 0.000 1.045 644 S HN 0.364 nan 8.310 nan 0.000 0.586 645 T N 2.794 117.150 114.554 -0.329 0.000 3.704 645 T HA -0.146 4.208 4.350 0.005 0.000 0.388 645 T C -0.107 174.335 174.700 -0.430 0.000 0.763 645 T CA 0.868 62.775 62.100 -0.322 0.000 2.005 645 T CB -2.008 66.864 68.868 0.007 0.000 1.752 645 T HN 0.689 nan 8.240 nan 0.000 0.747 646 S N -0.306 114.921 115.700 -0.789 0.000 2.548 646 S HA 0.794 5.267 4.470 0.005 0.000 0.286 646 S C -0.350 173.877 174.600 -0.622 0.000 1.098 646 S CA -1.357 56.534 58.200 -0.515 0.000 0.930 646 S CB 1.988 64.974 63.200 -0.356 0.000 1.070 646 S HN 0.389 nan 8.310 nan 0.000 0.480 647 L N 2.664 123.709 121.223 -0.297 0.000 2.305 647 L HA 0.521 4.865 4.340 0.005 0.000 0.281 647 L C 0.286 176.949 176.870 -0.344 0.000 1.085 647 L CA -0.516 54.160 54.840 -0.274 0.000 0.813 647 L CB 0.747 42.691 42.059 -0.191 0.000 1.157 647 L HN 0.580 nan 8.230 nan 0.000 0.436 648 K N 2.323 122.405 120.400 -0.531 0.000 2.258 648 K HA 0.827 5.151 4.320 0.005 0.000 0.236 648 K C -0.853 175.427 176.600 -0.532 0.000 1.008 648 K CA -0.790 55.102 56.287 -0.658 0.000 0.869 648 K CB 2.085 33.895 32.500 -1.151 0.000 1.171 648 K HN 0.551 nan 8.250 nan 0.000 0.447 649 A N 1.416 124.064 122.820 -0.286 0.000 2.335 649 A HA 0.438 4.761 4.320 0.005 0.000 0.304 649 A C -1.223 176.490 177.584 0.215 0.000 1.118 649 A CA -0.694 51.367 52.037 0.040 0.000 0.757 649 A CB 0.699 19.702 19.000 0.005 0.000 1.188 649 A HN 0.496 nan 8.150 nan 0.000 0.460 650 L N 3.952 125.438 121.223 0.439 0.000 2.315 650 L HA 0.542 4.885 4.340 0.005 0.000 0.283 650 L C -0.719 176.310 176.870 0.265 0.000 1.089 650 L CA 0.279 55.334 54.840 0.357 0.000 0.833 650 L CB 0.840 43.086 42.059 0.311 0.000 1.170 650 L HN 0.393 nan 8.230 nan 0.000 0.442 651 V N 5.781 125.808 119.914 0.189 0.000 2.417 651 V HA 0.373 4.497 4.120 0.005 0.000 0.291 651 V C 0.016 176.182 176.094 0.121 0.000 1.024 651 V CA -0.836 61.565 62.300 0.168 0.000 0.861 651 V CB 1.454 33.344 31.823 0.111 0.000 0.985 651 V HN 0.698 nan 8.190 nan 0.000 0.436 652 K N 5.157 125.629 120.400 0.119 0.000 2.268 652 K HA 0.387 4.710 4.320 0.005 0.000 0.276 652 K C 0.137 176.783 176.600 0.077 0.000 1.080 652 K CA -0.506 55.831 56.287 0.084 0.000 0.910 652 K CB 0.487 33.032 32.500 0.075 0.000 1.163 652 K HN 0.595 nan 8.250 nan 0.000 0.465 653 K N 3.695 124.130 120.400 0.060 0.000 2.187 653 K HA 0.021 4.344 4.320 0.005 0.000 0.247 653 K C -1.830 174.797 176.600 0.045 0.000 1.019 653 K CA -1.532 54.785 56.287 0.050 0.000 0.893 653 K CB 0.227 32.749 32.500 0.036 0.000 1.025 653 K HN 0.328 nan 8.250 nan 0.000 0.500 654 P HA -0.199 nan 4.420 nan 0.000 0.217 654 P C 0.473 177.790 177.300 0.028 0.000 1.148 654 P CA 1.434 64.554 63.100 0.034 0.000 0.828 654 P CB -0.002 31.715 31.700 0.030 0.000 0.783 655 N N -1.266 117.449 118.700 0.025 0.000 2.461 655 N HA 0.035 4.778 4.740 0.005 0.000 0.188 655 N C 1.272 176.795 175.510 0.022 0.000 1.134 655 N CA 0.986 54.048 53.050 0.021 0.000 0.878 655 N CB -0.990 37.508 38.487 0.017 0.000 0.972 655 N HN 0.217 nan 8.380 nan 0.000 0.456 656 G N -0.929 107.887 108.800 0.027 0.000 2.195 656 G HA2 -0.251 3.712 3.960 0.005 0.000 0.246 656 G HA3 -0.251 3.712 3.960 0.005 0.000 0.246 656 G C -0.324 174.593 174.900 0.028 0.000 0.984 656 G CA 0.088 45.205 45.100 0.028 0.000 0.633 656 G HN 0.406 nan 8.290 nan 0.000 0.525 657 E N 0.342 120.558 120.200 0.026 0.000 2.343 657 E HA 0.558 4.911 4.350 0.005 0.000 0.269 657 E C 0.739 177.358 176.600 0.032 0.000 1.047 657 E CA -0.424 55.990 56.400 0.025 0.000 0.874 657 E CB 1.131 30.843 29.700 0.019 0.000 1.033 657 E HN 0.423 nan 8.360 nan 0.000 0.409 658 L N 1.578 122.819 121.223 0.030 0.000 2.312 658 L HA 0.454 4.797 4.340 0.005 0.000 0.281 658 L C 0.161 177.053 176.870 0.037 0.000 1.070 658 L CA -0.721 54.142 54.840 0.039 0.000 0.805 658 L CB 1.251 43.329 42.059 0.032 0.000 1.174 658 L HN 0.127 nan 8.230 nan 0.000 0.434 659 V N 3.930 123.873 119.914 0.050 0.000 2.971 659 V HA 0.517 4.640 4.120 0.005 0.000 0.309 659 V C -0.902 175.233 176.094 0.068 0.000 1.130 659 V CA -0.623 61.703 62.300 0.044 0.000 0.964 659 V CB 2.769 34.609 31.823 0.028 0.000 1.029 659 V HN 0.752 nan 8.190 nan 0.000 0.427 660 R N 5.349 125.888 120.500 0.065 0.000 2.387 660 R HA 0.736 5.079 4.340 0.005 0.000 0.314 660 R C -1.172 175.146 176.300 0.031 0.000 0.958 660 R CA -0.434 55.724 56.100 0.096 0.000 0.846 660 R CB 1.531 31.917 30.300 0.144 0.000 1.147 660 R HN 0.592 nan 8.270 nan 0.000 0.447 661 L N 1.114 122.334 121.223 -0.005 0.000 2.319 661 L HA 0.532 4.875 4.340 0.005 0.000 0.267 661 L C 0.040 176.836 176.870 -0.123 0.000 1.011 661 L CA -1.073 53.729 54.840 -0.063 0.000 0.818 661 L CB 2.316 44.327 42.059 -0.080 0.000 1.316 661 L HN 0.503 nan 8.230 nan 0.000 0.432 662 T N 1.799 116.278 114.554 -0.126 0.000 2.780 662 T HA 0.217 4.570 4.350 0.005 0.000 0.294 662 T C 0.538 175.143 174.700 -0.159 0.000 0.949 662 T CA -0.198 61.808 62.100 -0.157 0.000 1.074 662 T CB 1.555 70.346 68.868 -0.128 0.000 0.910 662 T HN 0.369 nan 8.240 nan 0.000 0.501 663 L N 3.432 124.546 121.223 -0.182 0.000 2.362 663 L HA 0.662 5.005 4.340 0.005 0.000 0.204 663 L C 0.602 177.399 176.870 -0.122 0.000 1.060 663 L CA 0.850 55.591 54.840 -0.164 0.000 0.827 663 L CB -0.041 41.923 42.059 -0.159 0.000 1.027 663 L HN 0.718 nan 8.230 nan 0.000 0.474 664 A N -1.300 121.448 122.820 -0.121 0.000 2.517 664 A HA 0.683 5.006 4.320 0.005 0.000 0.297 664 A C -0.711 176.820 177.584 -0.088 0.000 1.050 664 A CA 0.147 52.136 52.037 -0.081 0.000 0.694 664 A CB 0.867 19.839 19.000 -0.046 0.000 1.277 664 A HN 0.209 nan 8.150 nan 0.000 0.400 665 T N -0.056 114.459 114.554 -0.064 0.000 2.906 665 T HA 0.717 5.070 4.350 0.005 0.000 0.295 665 T C 0.073 174.752 174.700 -0.034 0.000 1.075 665 T CA -0.720 61.340 62.100 -0.068 0.000 1.005 665 T CB 0.796 69.622 68.868 -0.071 0.000 1.136 665 T HN 0.593 nan 8.240 nan 0.000 0.498 666 L N 0.000 121.204 121.223 -0.031 0.000 2.949 666 L HA 0.000 4.343 4.340 0.005 0.000 0.249 666 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 666 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 666 L HN 0.000 nan 8.230 nan 0.000 0.502