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 2vfq_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 GGFERDGGVI GFTSYRAGES DATA SEQUENCE GVKTWQGTVG STTSRNYNLQ FRDSVVIYPV WDGFDLGADT DMNPELDRPG DATA SEQUENCE DYPITQYPLH QLPLNHLIDN LLVRGALGVG FGMDGKGMYA 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 0.000 176.336 176.300 0.061 0.000 2.045 111 D CA 0.000 54.037 54.000 0.061 0.000 0.868 111 D CB 0.000 40.825 40.800 0.041 0.000 0.688 112 Q N -0.324 119.518 119.800 0.071 0.000 2.079 112 Q HA -0.065 4.279 4.340 0.007 0.000 0.200 112 Q C 1.847 177.894 176.000 0.078 0.000 0.974 112 Q CA 1.707 57.547 55.803 0.062 0.000 0.840 112 Q CB -0.560 28.215 28.738 0.062 0.000 0.898 112 Q HN 0.490 nan 8.270 nan 0.000 0.430 113 Y N 0.654 120.963 120.300 0.015 0.000 2.181 113 Y HA -0.205 4.349 4.550 0.007 0.000 0.288 113 Y C 2.380 178.296 175.900 0.027 0.000 1.146 113 Y CA 2.076 60.188 58.100 0.019 0.000 1.164 113 Y CB -0.612 37.867 38.460 0.032 0.000 0.982 113 Y HN 0.325 nan 8.280 nan 0.000 0.515 114 S N -0.058 115.634 115.700 -0.013 0.000 2.382 114 S HA -0.185 4.289 4.470 0.007 0.000 0.228 114 S C 1.942 176.476 174.600 -0.110 0.000 1.027 114 S CA 1.416 59.575 58.200 -0.069 0.000 0.991 114 S CB -0.828 62.396 63.200 0.040 0.000 0.823 114 S HN 0.404 nan 8.310 nan 0.000 0.469 115 I N 3.410 123.934 120.570 -0.077 0.000 2.179 115 I HA -0.165 4.009 4.170 0.007 0.000 0.242 115 I C 2.950 178.990 176.117 -0.128 0.000 1.088 115 I CA 1.957 63.216 61.300 -0.068 0.000 1.357 115 I CB -1.565 36.414 38.000 -0.036 0.000 1.051 115 I HN 0.676 nan 8.210 nan 0.000 0.409 116 E N 1.746 121.827 120.200 -0.198 0.000 2.072 116 E HA -0.161 4.193 4.350 0.007 0.000 0.191 116 E C 2.237 178.594 176.600 -0.405 0.000 0.985 116 E CA 1.398 57.645 56.400 -0.255 0.000 0.801 116 E CB -0.199 29.370 29.700 -0.218 0.000 0.750 116 E HN 0.329 nan 8.360 nan 0.000 0.452 117 A N 1.699 124.175 122.820 -0.573 0.000 1.902 117 A HA -0.199 4.125 4.320 0.007 0.000 0.217 117 A C 1.822 179.264 177.584 -0.237 0.000 1.181 117 A CA 1.763 53.460 52.037 -0.566 0.000 0.623 117 A CB -0.583 18.136 19.000 -0.468 0.000 0.818 117 A HN 0.270 nan 8.150 nan 0.000 0.443 118 D N -0.333 120.005 120.400 -0.104 0.000 2.218 118 D HA -0.097 4.547 4.640 0.007 0.000 0.204 118 D C 1.831 178.198 176.300 0.111 0.000 0.976 118 D CA 1.200 55.245 54.000 0.076 0.000 0.853 118 D CB -0.125 40.740 40.800 0.107 0.000 0.939 118 D HN 0.534 nan 8.370 nan 0.000 0.481 119 K N 0.014 120.389 120.400 -0.041 0.000 2.262 119 K HA 0.014 4.338 4.320 0.007 0.000 0.200 119 K C 1.863 178.413 176.600 -0.082 0.000 1.049 119 K CA 0.514 56.778 56.287 -0.038 0.000 0.979 119 K CB 0.299 32.754 32.500 -0.074 0.000 0.773 119 K HN 0.156 nan 8.250 nan 0.000 0.474 120 K N -0.364 119.884 120.400 -0.253 0.000 2.353 120 K HA 0.125 4.449 4.320 0.007 0.000 0.195 120 K C -0.262 176.161 176.600 -0.295 0.000 1.031 120 K CA -0.031 56.052 56.287 -0.339 0.000 1.079 120 K CB 0.385 32.566 32.500 -0.531 0.000 0.857 120 K HN -0.182 nan 8.250 nan 0.000 0.535 121 F N 2.293 122.237 119.950 -0.009 0.000 2.458 121 F HA 0.382 4.913 4.527 0.007 0.000 0.330 121 F C 0.259 176.064 175.800 0.010 0.000 1.082 121 F CA -1.700 56.279 58.000 -0.034 0.000 0.995 121 F CB 1.535 40.465 39.000 -0.116 0.000 1.170 121 F HN -0.218 nan 8.300 nan 0.000 0.478 122 K N 1.689 122.232 120.400 0.239 0.000 2.368 122 K HA 0.171 4.495 4.320 0.007 0.000 0.282 122 K C -1.555 175.128 176.600 0.138 0.000 1.035 122 K CA 0.112 56.517 56.287 0.196 0.000 0.973 122 K CB 0.013 32.590 32.500 0.129 0.000 0.957 122 K HN 0.400 nan 8.250 nan 0.000 0.474 123 Y N 2.235 122.576 120.300 0.068 0.000 2.336 123 Y HA 0.326 4.880 4.550 0.007 0.000 0.335 123 Y C 0.376 176.302 175.900 0.043 0.000 1.046 123 Y CA 0.215 58.349 58.100 0.056 0.000 1.198 123 Y CB 1.390 39.878 38.460 0.047 0.000 1.182 123 Y HN 0.573 nan 8.280 nan 0.000 0.502 124 S N 3.147 118.919 115.700 0.119 0.000 2.543 124 S HA 0.685 5.159 4.470 0.007 0.000 0.271 124 S C -1.261 173.393 174.600 0.091 0.000 1.148 124 S CA -0.795 57.464 58.200 0.097 0.000 0.914 124 S CB 0.391 63.628 63.200 0.062 0.000 1.096 124 S HN 0.579 nan 8.310 nan 0.000 0.471 125 V N 2.168 122.149 119.914 0.111 0.000 2.834 125 V HA 0.867 4.991 4.120 0.007 0.000 0.313 125 V C -0.741 175.445 176.094 0.155 0.000 1.060 125 V CA -0.814 61.582 62.300 0.160 0.000 0.989 125 V CB 1.424 33.346 31.823 0.165 0.000 1.041 125 V HN 0.999 nan 8.190 nan 0.000 0.459 126 K N 2.267 122.803 120.400 0.227 0.000 2.422 126 K HA 0.550 4.874 4.320 0.007 0.000 0.251 126 K C -0.037 176.723 176.600 0.265 0.000 0.933 126 K CA -0.854 55.538 56.287 0.175 0.000 0.798 126 K CB 2.376 34.937 32.500 0.102 0.000 1.238 126 K HN 0.486 nan 8.250 nan 0.000 0.428 127 L N 2.438 123.783 121.223 0.204 0.000 2.191 127 L HA -0.159 4.185 4.340 0.007 0.000 0.212 127 L C 2.028 179.033 176.870 0.226 0.000 1.103 127 L CA 2.225 57.208 54.840 0.238 0.000 0.769 127 L CB -0.602 41.554 42.059 0.161 0.000 0.908 127 L HN 0.919 nan 8.230 nan 0.000 0.438 128 S N -2.196 113.589 115.700 0.141 0.000 2.469 128 S HA -0.130 4.344 4.470 0.007 0.000 0.238 128 S C 1.409 176.015 174.600 0.009 0.000 0.998 128 S CA 1.077 59.325 58.200 0.080 0.000 0.957 128 S CB -0.521 62.707 63.200 0.047 0.000 0.764 128 S HN 0.500 nan 8.310 nan 0.000 0.514 129 D N 0.032 120.396 120.400 -0.060 0.000 2.339 129 D HA 0.223 4.867 4.640 0.007 0.000 0.217 129 D C -0.677 175.219 176.300 -0.673 0.000 1.050 129 D CA 0.343 54.114 54.000 -0.381 0.000 0.856 129 D CB 0.165 40.628 40.800 -0.562 0.000 0.922 129 D HN 0.498 nan 8.370 nan 0.000 0.518 130 Y N -0.573 119.760 120.300 0.054 0.000 2.512 130 Y HA 0.282 4.836 4.550 0.007 0.000 0.348 130 Y C -1.582 174.374 175.900 0.094 0.000 0.990 130 Y CA -1.956 56.179 58.100 0.059 0.000 1.033 130 Y CB 1.687 40.171 38.460 0.041 0.000 1.259 130 Y HN -0.284 nan 8.280 nan 0.000 0.461 131 P HA -0.007 nan 4.420 nan 0.000 0.224 131 P C 0.131 177.599 177.300 0.280 0.000 1.157 131 P CA 0.957 64.181 63.100 0.206 0.000 0.799 131 P CB 0.560 32.348 31.700 0.146 0.000 0.809 132 T N -3.887 110.830 114.554 0.273 0.000 2.906 132 T HA 0.361 4.715 4.350 0.007 0.000 0.295 132 T C 0.595 175.347 174.700 0.087 0.000 1.075 132 T CA -0.803 61.475 62.100 0.298 0.000 1.005 132 T CB 1.422 70.417 68.868 0.212 0.000 1.136 132 T HN -0.205 nan 8.240 nan 0.000 0.498 133 L N 1.051 122.194 121.223 -0.134 0.000 2.083 133 L HA 0.061 4.405 4.340 0.007 0.000 0.209 133 L C 2.681 179.368 176.870 -0.305 0.000 1.083 133 L CA 2.007 56.607 54.840 -0.399 0.000 0.752 133 L CB -1.127 40.524 42.059 -0.680 0.000 0.899 133 L HN 0.931 nan 8.230 nan 0.000 0.433 134 Q N -0.275 119.388 119.800 -0.228 0.000 2.135 134 Q HA -0.220 4.124 4.340 0.007 0.000 0.204 134 Q C 1.826 177.683 176.000 -0.238 0.000 0.981 134 Q CA 2.115 57.758 55.803 -0.267 0.000 0.856 134 Q CB -0.332 28.307 28.738 -0.164 0.000 0.902 134 Q HN 0.556 nan 8.270 nan 0.000 0.425 135 D N -0.403 119.906 120.400 -0.152 0.000 2.117 135 D HA -0.143 4.501 4.640 0.007 0.000 0.197 135 D C 1.602 177.609 176.300 -0.489 0.000 0.987 135 D CA 1.493 55.398 54.000 -0.159 0.000 0.829 135 D CB -0.284 40.550 40.800 0.056 0.000 0.961 135 D HN 0.418 nan 8.370 nan 0.000 0.460 136 A N 1.240 123.708 122.820 -0.587 0.000 1.873 136 A HA -0.027 4.297 4.320 0.007 0.000 0.215 136 A C 2.356 179.660 177.584 -0.467 0.000 1.186 136 A CA 2.168 53.704 52.037 -0.834 0.000 0.616 136 A CB -0.710 18.060 19.000 -0.384 0.000 0.823 136 A HN 0.232 nan 8.150 nan 0.000 0.442 137 A N -0.444 122.163 122.820 -0.355 0.000 1.883 137 A HA -0.108 4.216 4.320 0.007 0.000 0.217 137 A C 2.446 179.899 177.584 -0.219 0.000 1.186 137 A CA 2.184 54.047 52.037 -0.291 0.000 0.624 137 A CB -0.975 17.597 19.000 -0.714 0.000 0.822 137 A HN 0.455 nan 8.150 nan 0.000 0.444 138 S N -0.251 115.299 115.700 -0.251 0.000 2.383 138 S HA -0.064 4.410 4.470 0.007 0.000 0.229 138 S C 2.196 176.724 174.600 -0.120 0.000 1.030 138 S CA 1.242 59.345 58.200 -0.162 0.000 1.002 138 S CB -0.405 62.711 63.200 -0.140 0.000 0.829 138 S HN 0.811 nan 8.310 nan 0.000 0.467 139 A N 1.189 123.898 122.820 -0.185 0.000 2.066 139 A HA 0.496 4.820 4.320 0.007 0.000 0.218 139 A C 1.195 178.759 177.584 -0.034 0.000 1.157 139 A CA 0.674 52.650 52.037 -0.101 0.000 0.670 139 A CB -0.582 18.317 19.000 -0.169 0.000 0.804 139 A HN 0.495 nan 8.150 nan 0.000 0.453 140 A N -0.298 122.487 122.820 -0.058 0.000 2.445 140 A HA 0.432 4.756 4.320 0.007 0.000 0.242 140 A C 1.164 178.767 177.584 0.032 0.000 1.075 140 A CA 0.418 52.462 52.037 0.011 0.000 0.777 140 A CB 0.366 19.378 19.000 0.020 0.000 1.013 140 A HN 1.149 nan 8.150 nan 0.000 0.493 141 V N -1.563 118.384 119.914 0.057 0.000 3.250 141 V HA 0.216 4.340 4.120 0.007 0.000 0.240 141 V C 0.906 177.007 176.094 0.012 0.000 1.275 141 V CA 1.362 63.673 62.300 0.018 0.000 1.206 141 V CB 0.028 31.835 31.823 -0.027 0.000 0.976 141 V HN 0.795 nan 8.190 nan 0.000 0.467 142 D N 1.006 121.439 120.400 0.056 0.000 3.093 142 D HA 0.279 4.923 4.640 0.007 0.000 0.206 142 D C 1.161 177.492 176.300 0.050 0.000 1.512 142 D CA 1.158 55.187 54.000 0.048 0.000 1.420 142 D CB 0.643 41.490 40.800 0.078 0.000 1.166 142 D HN 0.530 nan 8.370 nan 0.000 0.285 143 G N 0.611 109.457 108.800 0.078 0.000 2.412 143 G HA2 0.543 4.507 3.960 0.007 0.000 0.318 143 G HA3 0.543 4.507 3.960 0.007 0.000 0.318 143 G C -1.363 173.573 174.900 0.060 0.000 1.146 143 G CA -0.259 44.877 45.100 0.059 0.000 0.882 143 G HN 0.258 nan 8.290 nan 0.000 0.501 144 L N 1.694 122.946 121.223 0.048 0.000 2.439 144 L HA 0.642 4.986 4.340 0.007 0.000 0.270 144 L C -1.379 175.530 176.870 0.065 0.000 0.972 144 L CA -0.996 53.878 54.840 0.058 0.000 0.836 144 L CB 1.882 43.974 42.059 0.056 0.000 1.255 144 L HN 0.429 nan 8.230 nan 0.000 0.404 145 L N 6.265 127.531 121.223 0.071 0.000 2.272 145 L HA 0.594 4.938 4.340 0.007 0.000 0.289 145 L C -0.873 176.040 176.870 0.072 0.000 1.032 145 L CA -0.207 54.671 54.840 0.063 0.000 0.810 145 L CB 1.135 43.225 42.059 0.052 0.000 1.205 145 L HN 0.472 nan 8.230 nan 0.000 0.422 146 I N 5.740 126.342 120.570 0.054 0.000 2.269 146 I HA 0.216 4.390 4.170 0.007 0.000 0.293 146 I C 0.236 176.359 176.117 0.011 0.000 1.106 146 I CA -0.112 61.209 61.300 0.034 0.000 1.248 146 I CB 0.280 38.247 38.000 -0.055 0.000 1.444 146 I HN 0.662 nan 8.210 nan 0.000 0.497 147 D N 5.756 126.181 120.400 0.041 0.000 2.440 147 D HA 0.077 4.721 4.640 0.007 0.000 0.216 147 D C 0.437 176.760 176.300 0.038 0.000 1.150 147 D CA -0.280 53.738 54.000 0.030 0.000 0.832 147 D CB 0.547 41.367 40.800 0.033 0.000 0.992 147 D HN 0.580 nan 8.370 nan 0.000 0.502 148 R N -0.638 119.899 120.500 0.062 0.000 2.698 148 R HA 0.438 4.782 4.340 0.007 0.000 0.275 148 R C -1.413 174.953 176.300 0.110 0.000 1.001 148 R CA -0.766 55.382 56.100 0.080 0.000 0.896 148 R CB 0.865 31.230 30.300 0.109 0.000 1.218 148 R HN -0.373 nan 8.270 nan 0.000 0.462 149 D N 1.478 121.935 120.400 0.095 0.000 2.472 149 D HA -0.016 4.628 4.640 0.007 0.000 0.237 149 D C -1.106 175.353 176.300 0.264 0.000 1.141 149 D CA 0.814 54.896 54.000 0.136 0.000 0.875 149 D CB 0.410 41.264 40.800 0.089 0.000 1.192 149 D HN 0.429 nan 8.370 nan 0.000 0.450 150 Y N 1.995 122.430 120.300 0.224 0.000 2.326 150 Y HA 0.204 4.758 4.550 0.006 0.000 0.329 150 Y C -0.628 175.480 175.900 0.346 0.000 0.973 150 Y CA -0.895 57.393 58.100 0.314 0.000 1.162 150 Y CB 0.846 39.590 38.460 0.474 0.000 1.147 150 Y HN 0.190 nan 8.280 nan 0.000 0.456 151 N N 7.303 125.876 118.700 -0.212 0.000 2.408 151 N HA 0.181 4.925 4.740 0.007 0.000 0.257 151 N C -1.088 174.229 175.510 -0.322 0.000 1.064 151 N CA 0.076 53.012 53.050 -0.189 0.000 0.952 151 N CB 0.722 39.109 38.487 -0.167 0.000 1.093 151 N HN 0.553 nan 8.380 nan 0.000 0.490 152 F N 1.116 120.991 119.950 -0.125 0.000 2.507 152 F HA 0.567 5.098 4.527 0.006 0.000 0.327 152 F C -0.239 175.536 175.800 -0.041 0.000 1.068 152 F CA -1.541 56.401 58.000 -0.098 0.000 0.965 152 F CB 0.440 39.443 39.000 0.004 0.000 1.192 152 F HN 0.320 nan 8.300 nan 0.000 0.476 153 Y N 0.593 120.956 120.300 0.106 0.000 2.320 153 Y HA 0.749 5.302 4.550 0.006 0.000 0.324 153 Y C 0.438 176.443 175.900 0.174 0.000 1.190 153 Y CA -1.964 56.147 58.100 0.018 0.000 1.215 153 Y CB 0.369 38.840 38.460 0.018 0.000 1.221 153 Y HN 1.022 nan 8.280 nan 0.000 0.486 154 G N 0.926 109.871 108.800 0.242 0.000 2.272 154 G HA2 0.365 4.329 3.960 0.007 0.000 0.247 154 G HA3 0.365 4.329 3.960 0.007 0.000 0.247 154 G C 0.931 175.970 174.900 0.233 0.000 1.272 154 G CA 0.036 45.268 45.100 0.221 0.000 0.921 154 G HN 1.927 nan 8.290 nan 0.000 0.495 155 G N 1.328 110.203 108.800 0.125 0.000 2.179 155 G HA2 -0.275 3.689 3.960 0.007 0.000 0.260 155 G HA3 -0.275 3.689 3.960 0.007 0.000 0.260 155 G C 0.427 175.330 174.900 0.005 0.000 0.977 155 G CA 0.491 45.637 45.100 0.077 0.000 0.641 155 G HN 1.009 nan 8.290 nan 0.000 0.533 156 E N 1.197 121.241 120.200 -0.260 0.000 2.480 156 E HA 0.364 4.718 4.350 0.007 0.000 0.258 156 E C -0.207 176.263 176.600 -0.215 0.000 0.984 156 E CA 0.692 56.759 56.400 -0.554 0.000 0.930 156 E CB 0.189 29.330 29.700 -0.930 0.000 0.936 156 E HN 0.180 nan 8.360 nan 0.000 0.466 157 T N 4.066 118.551 114.554 -0.114 0.000 2.812 157 T HA 0.372 4.726 4.350 0.007 0.000 0.282 157 T C -0.855 173.776 174.700 -0.114 0.000 0.990 157 T CA -0.680 61.380 62.100 -0.067 0.000 0.960 157 T CB 1.361 70.215 68.868 -0.022 0.000 0.948 157 T HN 0.232 nan 8.240 nan 0.000 0.438 158 V N 3.213 123.033 119.914 -0.157 0.000 2.417 158 V HA 0.422 4.546 4.120 0.007 0.000 0.291 158 V C -0.297 175.518 176.094 -0.466 0.000 1.024 158 V CA -0.869 61.177 62.300 -0.423 0.000 0.861 158 V CB 1.767 33.153 31.823 -0.730 0.000 0.985 158 V HN 0.817 nan 8.190 nan 0.000 0.436 159 D N 3.301 123.425 120.400 -0.460 0.000 2.373 159 D HA 0.338 4.982 4.640 0.007 0.000 0.227 159 D C -0.013 176.041 176.300 -0.410 0.000 1.091 159 D CA -0.384 53.442 54.000 -0.289 0.000 0.840 159 D CB 1.145 41.849 40.800 -0.159 0.000 1.060 159 D HN 0.363 nan 8.370 nan 0.000 0.502 160 F N 1.594 121.469 119.950 -0.126 0.000 2.692 160 F HA 0.252 4.782 4.527 0.006 0.000 0.303 160 F C 2.095 177.845 175.800 -0.083 0.000 1.114 160 F CA 0.111 58.030 58.000 -0.135 0.000 1.361 160 F CB 0.254 39.157 39.000 -0.161 0.000 1.063 160 F HN 0.646 nan 8.300 nan 0.000 0.550 161 G N 0.345 109.176 108.800 0.051 0.000 2.203 161 G HA2 -0.158 3.806 3.960 0.007 0.000 0.263 161 G HA3 -0.158 3.806 3.960 0.007 0.000 0.263 161 G C 1.339 176.263 174.900 0.040 0.000 1.012 161 G CA 0.259 45.374 45.100 0.025 0.000 0.749 161 G HN 1.138 nan 8.290 nan 0.000 0.512 162 G N -1.378 107.461 108.800 0.064 0.000 2.168 162 G HA2 -0.313 3.651 3.960 0.007 0.000 0.263 162 G HA3 -0.313 3.651 3.960 0.007 0.000 0.263 162 G C 0.428 175.351 174.900 0.039 0.000 0.977 162 G CA 1.249 46.379 45.100 0.050 0.000 0.659 162 G HN 1.029 nan 8.290 nan 0.000 0.533 163 K N -0.049 120.379 120.400 0.047 0.000 2.270 163 K HA 0.459 4.783 4.320 0.007 0.000 0.276 163 K C 0.467 177.071 176.600 0.006 0.000 1.023 163 K CA -0.525 55.777 56.287 0.025 0.000 0.955 163 K CB 1.815 34.335 32.500 0.034 0.000 0.975 163 K HN 0.011 nan 8.250 nan 0.000 0.471 164 V N 5.447 125.358 119.914 -0.005 0.000 2.338 164 V HA 0.140 4.264 4.120 0.007 0.000 0.255 164 V C -0.009 176.070 176.094 -0.025 0.000 1.082 164 V CA -0.234 62.057 62.300 -0.015 0.000 0.951 164 V CB -0.627 31.191 31.823 -0.008 0.000 1.102 164 V HN 0.518 nan 8.190 nan 0.000 0.489 165 L N 3.890 125.080 121.223 -0.056 0.000 2.325 165 L HA 0.578 4.922 4.340 0.007 0.000 0.278 165 L C 0.320 177.153 176.870 -0.061 0.000 1.023 165 L CA -0.365 54.437 54.840 -0.063 0.000 0.811 165 L CB 2.158 44.148 42.059 -0.115 0.000 1.249 165 L HN 0.404 nan 8.230 nan 0.000 0.431 166 T N 3.730 118.266 114.554 -0.029 0.000 2.853 166 T HA 0.498 4.852 4.350 0.007 0.000 0.317 166 T C 0.005 174.701 174.700 -0.006 0.000 1.059 166 T CA -0.205 61.885 62.100 -0.017 0.000 0.954 166 T CB 0.080 68.945 68.868 -0.005 0.000 0.994 166 T HN 0.255 nan 8.240 nan 0.000 0.479 167 I N 3.138 123.705 120.570 -0.005 0.000 2.297 167 I HA 0.305 4.479 4.170 0.007 0.000 0.291 167 I C 0.531 176.684 176.117 0.060 0.000 1.033 167 I CA -0.534 60.783 61.300 0.029 0.000 1.253 167 I CB 1.012 39.031 38.000 0.031 0.000 1.396 167 I HN 0.529 nan 8.210 nan 0.000 0.476 168 E N 6.322 126.555 120.200 0.055 0.000 2.113 168 E HA 0.369 4.723 4.350 0.007 0.000 0.273 168 E C -1.397 175.231 176.600 0.047 0.000 0.924 168 E CA -0.613 55.816 56.400 0.048 0.000 0.764 168 E CB 1.093 30.813 29.700 0.034 0.000 1.104 168 E HN 0.626 nan 8.360 nan 0.000 0.406 169 C N 4.871 124.198 119.300 0.045 0.000 2.295 169 C HA 0.394 4.858 4.460 0.007 0.000 0.331 169 C C 0.562 175.549 174.990 -0.005 0.000 1.280 169 C CA -0.644 58.374 59.018 0.001 0.000 1.746 169 C CB 0.220 27.954 27.740 -0.009 0.000 2.328 169 C HN 0.784 nan 8.230 nan 0.000 0.521 170 K N 1.542 121.925 120.400 -0.029 0.000 2.706 170 K HA 0.532 4.856 4.320 0.007 0.000 0.203 170 K C -0.056 176.512 176.600 -0.053 0.000 1.102 170 K CA 0.086 56.358 56.287 -0.026 0.000 1.058 170 K CB 0.793 33.286 32.500 -0.011 0.000 0.779 170 K HN 0.793 nan 8.250 nan 0.000 0.483 171 A N 0.723 123.490 122.820 -0.088 0.000 2.493 171 A HA 0.522 4.846 4.320 0.007 0.000 0.300 171 A C -1.576 175.925 177.584 -0.139 0.000 1.152 171 A CA -0.891 51.085 52.037 -0.101 0.000 0.643 171 A CB 1.037 20.004 19.000 -0.055 0.000 1.316 171 A HN 0.080 nan 8.150 nan 0.000 0.469 172 K N -0.112 120.244 120.400 -0.073 0.000 2.123 172 K HA 0.621 4.945 4.320 0.007 0.000 0.259 172 K C -1.671 174.983 176.600 0.089 0.000 0.960 172 K CA -0.223 56.096 56.287 0.052 0.000 0.872 172 K CB 1.028 33.614 32.500 0.145 0.000 1.079 172 K HN 0.384 nan 8.250 nan 0.000 0.440 173 F N 2.619 122.777 119.950 0.346 0.000 2.391 173 F HA 0.374 4.905 4.527 0.007 0.000 0.359 173 F C 0.240 176.321 175.800 0.469 0.000 1.122 173 F CA -0.800 57.453 58.000 0.421 0.000 1.120 173 F CB 0.432 39.607 39.000 0.291 0.000 1.142 173 F HN 0.185 nan 8.300 nan 0.000 0.483 174 I N 2.928 123.841 120.570 0.573 0.000 2.362 174 I HA 0.774 4.948 4.170 0.007 0.000 0.289 174 I C 0.193 176.172 176.117 -0.230 0.000 0.994 174 I CA -0.419 61.013 61.300 0.219 0.000 1.158 174 I CB 1.611 39.683 38.000 0.120 0.000 1.315 174 I HN 0.684 nan 8.210 nan 0.000 0.451 175 G N 4.143 112.692 108.800 -0.418 0.000 2.402 175 G HA2 0.172 4.136 3.960 0.007 0.000 0.301 175 G HA3 0.172 4.136 3.960 0.007 0.000 0.301 175 G C -1.948 172.673 174.900 -0.465 0.000 1.615 175 G CA -0.880 43.675 45.100 -0.909 0.000 0.889 175 G HN 0.380 nan 8.290 nan 0.000 0.647 176 D N 0.213 120.438 120.400 -0.291 0.000 2.345 176 D HA 0.625 5.269 4.640 0.007 0.000 0.247 176 D C 1.076 177.349 176.300 -0.046 0.000 1.108 176 D CA 1.724 55.660 54.000 -0.107 0.000 0.894 176 D CB 1.500 42.260 40.800 -0.067 0.000 1.203 176 D HN 1.499 nan 8.370 nan 0.000 0.430 177 G N 1.967 110.799 108.800 0.054 0.000 2.587 177 G HA2 -0.189 3.775 3.960 0.007 0.000 0.212 177 G HA3 -0.189 3.775 3.960 0.007 0.000 0.212 177 G C -0.790 174.240 174.900 0.216 0.000 1.327 177 G CA -0.882 44.282 45.100 0.106 0.000 0.898 177 G HN 0.508 nan 8.290 nan 0.000 0.551 178 N N -0.349 118.438 118.700 0.146 0.000 2.400 178 N HA 0.598 5.342 4.740 0.007 0.000 0.288 178 N C -0.485 174.937 175.510 -0.146 0.000 1.024 178 N CA -0.503 52.529 53.050 -0.031 0.000 0.894 178 N CB 1.790 40.220 38.487 -0.095 0.000 1.173 178 N HN 0.718 nan 8.380 nan 0.000 0.487 179 L N 3.456 124.324 121.223 -0.592 0.000 2.257 179 L HA 0.558 4.902 4.340 0.007 0.000 0.290 179 L C -1.049 175.500 176.870 -0.535 0.000 1.044 179 L CA -0.206 54.139 54.840 -0.826 0.000 0.810 179 L CB 0.130 41.256 42.059 -1.556 0.000 1.193 179 L HN 0.508 nan 8.230 nan 0.000 0.425 180 I N 5.896 126.312 120.570 -0.258 0.000 2.330 180 I HA 0.283 4.457 4.170 0.007 0.000 0.289 180 I C -0.848 175.374 176.117 0.174 0.000 1.001 180 I CA -0.421 60.815 61.300 -0.108 0.000 1.193 180 I CB 0.773 38.731 38.000 -0.070 0.000 1.345 180 I HN 0.364 nan 8.210 nan 0.000 0.461 181 F N 4.291 124.192 119.950 -0.082 0.000 2.415 181 F HA 0.498 5.029 4.527 0.006 0.000 0.348 181 F C 0.772 176.633 175.800 0.101 0.000 1.119 181 F CA -1.106 56.956 58.000 0.103 0.000 1.069 181 F CB 1.726 40.796 39.000 0.116 0.000 1.124 181 F HN 0.392 nan 8.300 nan 0.000 0.472 182 T N -0.628 114.117 114.554 0.319 0.000 2.906 182 T HA 0.521 4.875 4.350 0.007 0.000 0.295 182 T C -0.283 174.553 174.700 0.227 0.000 1.075 182 T CA -1.005 61.212 62.100 0.196 0.000 1.005 182 T CB 1.991 70.913 68.868 0.090 0.000 1.136 182 T HN 0.350 nan 8.240 nan 0.000 0.498 183 K N 0.138 120.630 120.400 0.153 0.000 3.096 183 K HA -0.109 4.215 4.320 0.007 0.000 0.266 183 K C -0.482 176.214 176.600 0.159 0.000 1.043 183 K CA 0.359 56.723 56.287 0.128 0.000 0.758 183 K CB -2.255 30.296 32.500 0.085 0.000 1.260 183 K HN 0.675 nan 8.250 nan 0.000 0.481 184 L N 0.201 121.503 121.223 0.133 0.000 2.349 184 L HA 0.333 4.677 4.340 0.007 0.000 0.275 184 L C 1.439 178.337 176.870 0.048 0.000 1.115 184 L CA -0.081 54.781 54.840 0.036 0.000 0.820 184 L CB 1.074 43.091 42.059 -0.070 0.000 1.135 184 L HN 0.349 nan 8.230 nan 0.000 0.445 185 G N 2.500 111.316 108.800 0.027 0.000 2.527 185 G HA2 0.148 4.112 3.960 0.007 0.000 0.248 185 G HA3 0.148 4.112 3.960 0.007 0.000 0.248 185 G C -0.348 174.574 174.900 0.038 0.000 1.231 185 G CA -0.619 44.500 45.100 0.032 0.000 0.838 185 G HN 0.583 nan 8.290 nan 0.000 0.570 186 K N 0.457 120.884 120.400 0.046 0.000 2.484 186 K HA 0.331 4.655 4.320 0.007 0.000 0.280 186 K C 1.235 177.856 176.600 0.035 0.000 1.013 186 K CA 1.248 57.567 56.287 0.053 0.000 1.029 186 K CB 0.572 33.095 32.500 0.037 0.000 0.902 186 K HN 0.995 nan 8.250 nan 0.000 0.481 187 G N 1.702 110.531 108.800 0.048 0.000 2.176 187 G HA2 -0.252 3.712 3.960 0.007 0.000 0.232 187 G HA3 -0.252 3.712 3.960 0.007 0.000 0.232 187 G C 0.098 175.014 174.900 0.027 0.000 0.986 187 G CA -0.127 44.993 45.100 0.034 0.000 0.643 187 G HN 0.543 nan 8.290 nan 0.000 0.522 188 S N 0.869 116.584 115.700 0.026 0.000 2.568 188 S HA 0.596 5.070 4.470 0.007 0.000 0.282 188 S C 0.555 175.176 174.600 0.034 0.000 1.338 188 S CA 0.096 58.296 58.200 -0.001 0.000 1.045 188 S CB 0.858 64.030 63.200 -0.048 0.000 0.873 188 S HN 0.515 nan 8.310 nan 0.000 0.516 189 R N 1.326 121.835 120.500 0.015 0.000 2.621 189 R HA 0.529 4.873 4.340 0.007 0.000 0.284 189 R C -1.307 175.025 176.300 0.053 0.000 0.998 189 R CA -0.508 55.621 56.100 0.049 0.000 0.895 189 R CB 1.582 31.869 30.300 -0.021 0.000 1.195 189 R HN 0.514 nan 8.270 nan 0.000 0.450 190 I N 1.905 122.548 120.570 0.122 0.000 2.439 190 I HA 0.449 4.623 4.170 0.007 0.000 0.285 190 I C -0.393 175.817 176.117 0.155 0.000 1.021 190 I CA -0.627 60.757 61.300 0.140 0.000 1.091 190 I CB 2.047 40.163 38.000 0.193 0.000 1.242 190 I HN 0.587 nan 8.210 nan 0.000 0.439 191 A N 4.051 126.943 122.820 0.120 0.000 2.331 191 A HA 0.749 5.073 4.320 0.007 0.000 0.320 191 A C 0.745 178.393 177.584 0.107 0.000 1.138 191 A CA 0.067 52.173 52.037 0.116 0.000 0.790 191 A CB 1.244 20.281 19.000 0.063 0.000 1.206 191 A HN 1.160 nan 8.150 nan 0.000 0.470 192 G N 0.798 109.665 108.800 0.112 0.000 2.148 192 G HA2 -0.071 3.893 3.960 0.007 0.000 0.254 192 G HA3 -0.071 3.893 3.960 0.007 0.000 0.254 192 G C 0.566 175.549 174.900 0.138 0.000 0.981 192 G CA 0.256 45.422 45.100 0.110 0.000 0.670 192 G HN 2.038 nan 8.290 nan 0.000 0.528 193 V N -0.018 119.988 119.914 0.153 0.000 2.788 193 V HA 0.503 4.627 4.120 0.007 0.000 0.307 193 V C 0.119 176.385 176.094 0.286 0.000 1.069 193 V CA 0.580 63.003 62.300 0.204 0.000 1.173 193 V CB 0.916 32.915 31.823 0.293 0.000 0.925 193 V HN 0.730 nan 8.190 nan 0.000 0.492 194 F N 7.985 128.003 119.950 0.114 0.000 2.612 194 F HA 0.613 5.144 4.527 0.007 0.000 0.332 194 F C -0.437 175.475 175.800 0.187 0.000 1.167 194 F CA -1.060 57.030 58.000 0.151 0.000 0.970 194 F CB 1.534 40.579 39.000 0.075 0.000 1.234 194 F HN 0.382 nan 8.300 nan 0.000 0.453 195 M N 4.531 124.169 119.600 0.063 0.000 2.264 195 M HA 0.407 4.891 4.480 0.007 0.000 0.352 195 M C -0.684 175.641 176.300 0.041 0.000 1.173 195 M CA -0.291 55.080 55.300 0.118 0.000 1.075 195 M CB 1.328 33.878 32.600 -0.084 0.000 1.621 195 M HN 0.697 nan 8.290 nan 0.000 0.457 196 E N 1.203 121.534 120.200 0.217 0.000 2.290 196 E HA 0.416 4.770 4.350 0.007 0.000 0.274 196 E C -0.893 175.780 176.600 0.122 0.000 0.889 196 E CA -0.393 56.113 56.400 0.177 0.000 0.760 196 E CB 1.716 31.608 29.700 0.320 0.000 1.206 196 E HN 0.772 nan 8.360 nan 0.000 0.419 197 S N 1.808 117.543 115.700 0.059 0.000 2.584 197 S HA 0.045 4.519 4.470 0.007 0.000 0.270 197 S C 1.178 175.772 174.600 -0.010 0.000 1.346 197 S CA 0.287 58.492 58.200 0.008 0.000 1.018 197 S CB 1.234 64.435 63.200 0.002 0.000 0.899 197 S HN 0.691 nan 8.310 nan 0.000 0.542 198 T N -1.551 112.970 114.554 -0.055 0.000 2.978 198 T HA 0.095 4.449 4.350 0.007 0.000 0.262 198 T C 0.737 175.413 174.700 -0.041 0.000 1.063 198 T CA 0.517 62.585 62.100 -0.053 0.000 1.140 198 T CB -0.685 68.133 68.868 -0.083 0.000 0.886 198 T HN 0.617 nan 8.240 nan 0.000 0.470 199 T N 2.952 117.483 114.554 -0.038 0.000 2.856 199 T HA 0.418 4.772 4.350 0.007 0.000 0.292 199 T C -0.322 174.351 174.700 -0.045 0.000 0.980 199 T CA -0.287 61.790 62.100 -0.038 0.000 1.091 199 T CB 1.264 70.117 68.868 -0.025 0.000 0.936 199 T HN 0.171 nan 8.240 nan 0.000 0.503 200 T N 6.637 121.145 114.554 -0.076 0.000 2.832 200 T HA 0.384 4.738 4.350 0.007 0.000 0.313 200 T C -2.041 172.555 174.700 -0.173 0.000 1.035 200 T CA -1.084 60.947 62.100 -0.115 0.000 0.950 200 T CB 0.754 69.537 68.868 -0.142 0.000 0.984 200 T HN 0.423 nan 8.240 nan 0.000 0.486 201 P HA 0.338 nan 4.420 nan 0.000 0.284 201 P C -0.837 176.342 177.300 -0.202 0.000 1.292 201 P CA -0.957 62.083 63.100 -0.100 0.000 0.800 201 P CB 1.073 32.782 31.700 0.013 0.000 1.188 202 W N 0.423 121.712 121.300 -0.019 0.000 2.311 202 W HA 0.392 5.056 4.660 0.006 0.000 0.310 202 W C 0.176 176.663 176.519 -0.054 0.000 1.274 202 W CA 0.031 57.353 57.345 -0.038 0.000 1.215 202 W CB 0.770 30.210 29.460 -0.034 0.000 1.227 202 W HN 0.111 nan 8.180 nan 0.000 0.523 203 V N 3.598 123.584 119.914 0.120 0.000 2.769 203 V HA 0.710 4.834 4.120 0.007 0.000 0.312 203 V C -0.263 175.782 176.094 -0.081 0.000 1.061 203 V CA -1.574 60.721 62.300 -0.009 0.000 0.931 203 V CB 1.384 33.175 31.823 -0.053 0.000 1.010 203 V HN 0.497 nan 8.190 nan 0.000 0.433 204 I N 0.055 120.475 120.570 -0.249 0.000 2.676 204 I HA 0.691 4.865 4.170 0.007 0.000 0.309 204 I C -0.184 175.706 176.117 -0.378 0.000 0.990 204 I CA -0.720 60.390 61.300 -0.318 0.000 1.168 204 I CB 1.729 39.505 38.000 -0.374 0.000 1.343 204 I HN 0.824 nan 8.210 nan 0.000 0.482 205 K N 5.385 125.551 120.400 -0.389 0.000 2.752 205 K HA 0.414 4.738 4.320 0.007 0.000 0.199 205 K C -2.471 173.808 176.600 -0.535 0.000 1.069 205 K CA -1.525 54.363 56.287 -0.664 0.000 1.033 205 K CB 1.269 33.262 32.500 -0.846 0.000 1.229 205 K HN 0.455 nan 8.250 nan 0.000 0.572 206 P HA 0.057 nan 4.420 nan 0.000 0.246 206 P C -1.400 176.217 177.300 0.529 0.000 1.686 206 P CA -0.130 63.098 63.100 0.213 0.000 0.867 206 P CB -0.835 31.083 31.700 0.363 0.000 1.733 207 W N -0.827 120.522 121.300 0.083 0.000 3.167 207 W HA 0.581 5.245 4.660 0.006 0.000 0.324 207 W C -0.470 176.027 176.519 -0.035 0.000 1.230 207 W CA -0.953 56.376 57.345 -0.026 0.000 1.184 207 W CB 0.149 29.444 29.460 -0.275 0.000 1.414 207 W HN -0.149 nan 8.180 nan 0.000 0.551 208 T N -1.588 113.039 114.554 0.123 0.000 2.849 208 T HA 0.158 4.512 4.350 0.007 0.000 0.276 208 T C 0.848 175.586 174.700 0.063 0.000 0.971 208 T CA 0.323 62.440 62.100 0.030 0.000 0.949 208 T CB 1.107 70.004 68.868 0.048 0.000 1.093 208 T HN 0.683 nan 8.240 nan 0.000 0.545 209 D N -0.885 119.527 120.400 0.020 0.000 2.371 209 D HA -0.098 4.546 4.640 0.007 0.000 0.221 209 D C 0.810 177.133 176.300 0.039 0.000 0.986 209 D CA 0.579 54.597 54.000 0.031 0.000 0.899 209 D CB -0.256 40.547 40.800 0.004 0.000 0.902 209 D HN 0.618 nan 8.370 nan 0.000 0.530 210 D N -0.095 120.328 120.400 0.038 0.000 2.402 210 D HA -0.005 4.639 4.640 0.007 0.000 0.216 210 D C 0.168 176.474 176.300 0.010 0.000 1.128 210 D CA -0.269 53.745 54.000 0.024 0.000 0.833 210 D CB -0.522 40.292 40.800 0.024 0.000 0.971 210 D HN -0.074 nan 8.370 nan 0.000 0.503 211 N N 0.823 119.540 118.700 0.027 0.000 2.725 211 N HA -0.191 4.553 4.740 0.007 0.000 0.249 211 N C -1.062 174.385 175.510 -0.104 0.000 1.103 211 N CA 0.474 53.480 53.050 -0.073 0.000 0.707 211 N CB -0.696 37.642 38.487 -0.248 0.000 1.043 211 N HN 0.253 nan 8.380 nan 0.000 0.553 212 Q N -0.427 119.383 119.800 0.018 0.000 2.267 212 Q HA 0.181 4.525 4.340 0.007 0.000 0.255 212 Q C 0.116 176.211 176.000 0.159 0.000 0.923 212 Q CA -0.104 55.746 55.803 0.077 0.000 0.925 212 Q CB 0.249 29.053 28.738 0.109 0.000 1.195 212 Q HN 0.268 nan 8.270 nan 0.000 0.417 213 W N 2.591 124.021 121.300 0.215 0.000 2.223 213 W HA 0.117 4.781 4.660 0.007 0.000 0.334 213 W C 0.252 176.909 176.519 0.230 0.000 1.334 213 W CA -0.234 57.273 57.345 0.270 0.000 1.246 213 W CB 0.386 30.002 29.460 0.261 0.000 1.184 213 W HN 0.372 nan 8.180 nan 0.000 0.563 214 L N 3.721 125.266 121.223 0.537 0.000 2.305 214 L HA 0.236 4.580 4.340 0.007 0.000 0.281 214 L C 1.291 178.418 176.870 0.429 0.000 1.085 214 L CA -0.097 54.945 54.840 0.337 0.000 0.813 214 L CB 1.084 43.240 42.059 0.161 0.000 1.157 214 L HN 0.640 nan 8.230 nan 0.000 0.436 215 T N -3.080 111.683 114.554 0.348 0.000 2.969 215 T HA 0.036 4.390 4.350 0.007 0.000 0.250 215 T C 0.383 175.279 174.700 0.327 0.000 1.021 215 T CA -0.368 61.980 62.100 0.413 0.000 1.003 215 T CB 0.043 69.114 68.868 0.337 0.000 1.040 215 T HN 0.444 nan 8.240 nan 0.000 0.492 216 D N 1.401 121.914 120.400 0.187 0.000 2.383 216 D HA 0.554 5.198 4.640 0.007 0.000 0.252 216 D C 1.432 177.770 176.300 0.063 0.000 1.166 216 D CA 0.326 54.395 54.000 0.116 0.000 0.879 216 D CB 1.194 42.037 40.800 0.072 0.000 1.164 216 D HN 0.211 nan 8.370 nan 0.000 0.462 217 A N 4.240 127.106 122.820 0.077 0.000 1.883 217 A HA -0.127 4.197 4.320 0.007 0.000 0.217 217 A C 2.162 179.722 177.584 -0.040 0.000 1.186 217 A CA 2.004 54.056 52.037 0.025 0.000 0.624 217 A CB -1.019 18.022 19.000 0.068 0.000 0.822 217 A HN 0.708 nan 8.150 nan 0.000 0.444 218 A N -0.321 122.487 122.820 -0.020 0.000 1.933 218 A HA 0.140 4.464 4.320 0.007 0.000 0.218 218 A C 2.488 180.040 177.584 -0.053 0.000 1.175 218 A CA 2.155 54.170 52.037 -0.037 0.000 0.628 218 A CB -0.956 18.031 19.000 -0.022 0.000 0.814 218 A HN 1.097 nan 8.150 nan 0.000 0.444 219 A N -0.609 122.184 122.820 -0.045 0.000 1.898 219 A HA 0.032 4.356 4.320 0.007 0.000 0.216 219 A C 2.210 179.730 177.584 -0.106 0.000 1.181 219 A CA 1.699 53.703 52.037 -0.054 0.000 0.620 219 A CB -0.846 18.142 19.000 -0.020 0.000 0.819 219 A HN 0.385 nan 8.150 nan 0.000 0.442 220 V N -0.320 119.496 119.914 -0.164 0.000 2.343 220 V HA -0.219 3.905 4.120 0.007 0.000 0.247 220 V C 2.556 178.525 176.094 -0.208 0.000 1.051 220 V CA 1.913 64.051 62.300 -0.270 0.000 1.036 220 V CB -0.782 30.708 31.823 -0.554 0.000 0.654 220 V HN 0.365 nan 8.190 nan 0.000 0.451 221 V N 0.530 120.351 119.914 -0.156 0.000 2.392 221 V HA -0.263 3.861 4.120 0.007 0.000 0.249 221 V C 2.683 178.710 176.094 -0.111 0.000 1.059 221 V CA 1.947 64.172 62.300 -0.125 0.000 1.051 221 V CB -1.147 30.616 31.823 -0.100 0.000 0.658 221 V HN 0.571 nan 8.190 nan 0.000 0.455 222 A N 0.535 123.296 122.820 -0.098 0.000 2.125 222 A HA -0.195 4.129 4.320 0.007 0.000 0.219 222 A C 2.349 179.883 177.584 -0.084 0.000 1.156 222 A CA 2.050 54.039 52.037 -0.080 0.000 0.671 222 A CB -0.773 18.186 19.000 -0.067 0.000 0.794 222 A HN 0.669 nan 8.150 nan 0.000 0.459 223 T N -2.268 112.217 114.554 -0.115 0.000 3.113 223 T HA 0.266 4.620 4.350 0.007 0.000 0.256 223 T C 0.594 175.239 174.700 -0.092 0.000 1.131 223 T CA -0.214 61.805 62.100 -0.135 0.000 1.074 223 T CB -0.674 68.064 68.868 -0.216 0.000 0.944 223 T HN 0.250 nan 8.240 nan 0.000 0.516 224 L N 2.494 123.691 121.223 -0.043 0.000 2.578 224 L HA 0.183 4.527 4.340 0.007 0.000 0.279 224 L C 0.420 177.415 176.870 0.207 0.000 1.227 224 L CA 0.442 55.329 54.840 0.078 0.000 0.900 224 L CB 0.198 42.282 42.059 0.043 0.000 1.144 224 L HN 0.508 nan 8.230 nan 0.000 0.496 225 K N 2.711 123.249 120.400 0.230 0.000 2.533 225 K HA 0.445 4.769 4.320 0.007 0.000 0.272 225 K C -1.409 175.080 176.600 -0.186 0.000 0.985 225 K CA -1.073 55.264 56.287 0.083 0.000 0.876 225 K CB 1.445 33.918 32.500 -0.045 0.000 1.452 225 K HN 0.322 nan 8.250 nan 0.000 0.439 226 Q N 1.246 120.695 119.800 -0.585 0.000 2.322 226 Q HA 0.328 4.672 4.340 0.007 0.000 0.256 226 Q C -1.108 174.688 176.000 -0.340 0.000 0.960 226 Q CA -0.328 55.060 55.803 -0.691 0.000 0.934 226 Q CB 1.592 29.785 28.738 -0.907 0.000 1.200 226 Q HN 0.579 nan 8.270 nan 0.000 0.435 227 S N 1.553 117.109 115.700 -0.240 0.000 2.547 227 S HA 0.258 4.732 4.470 0.007 0.000 0.270 227 S C -0.333 174.207 174.600 -0.100 0.000 1.150 227 S CA -0.716 57.395 58.200 -0.147 0.000 0.850 227 S CB 1.118 64.244 63.200 -0.124 0.000 1.118 227 S HN 0.619 nan 8.310 nan 0.000 0.461 228 K N 1.105 121.471 120.400 -0.057 0.000 2.444 228 K HA 0.186 4.510 4.320 0.007 0.000 0.193 228 K C 0.521 177.122 176.600 0.002 0.000 1.024 228 K CA 0.221 56.499 56.287 -0.014 0.000 1.077 228 K CB 0.398 32.908 32.500 0.018 0.000 0.833 228 K HN 0.536 nan 8.250 nan 0.000 0.517 229 T N -0.881 113.645 114.554 -0.047 0.000 2.648 229 T HA 0.071 4.425 4.350 0.007 0.000 0.304 229 T C -1.538 172.995 174.700 -0.278 0.000 1.312 229 T CA -0.578 61.457 62.100 -0.108 0.000 1.023 229 T CB 0.983 69.858 68.868 0.012 0.000 1.612 229 T HN 0.159 nan 8.240 nan 0.000 0.487 230 D N 0.202 120.231 120.400 -0.618 0.000 2.708 230 D HA -0.043 4.601 4.640 0.007 0.000 0.236 230 D C 0.150 176.236 176.300 -0.356 0.000 1.146 230 D CA 2.140 55.835 54.000 -0.508 0.000 0.662 230 D CB -1.488 39.222 40.800 -0.150 0.000 1.059 230 D HN 1.208 nan 8.370 nan 0.000 0.428 231 G N -0.792 107.785 108.800 -0.372 0.000 2.356 231 G HA2 0.426 4.390 3.960 0.007 0.000 0.288 231 G HA3 0.426 4.390 3.960 0.007 0.000 0.288 231 G C -1.588 173.418 174.900 0.177 0.000 1.302 231 G CA -0.338 44.762 45.100 0.000 0.000 0.887 231 G HN 0.460 nan 8.290 nan 0.000 0.521 232 Y N -1.766 118.605 120.300 0.118 0.000 2.597 232 Y HA 0.801 5.355 4.550 0.007 0.000 0.340 232 Y C -0.288 175.687 175.900 0.125 0.000 1.097 232 Y CA -1.377 56.809 58.100 0.142 0.000 1.037 232 Y CB 0.918 39.507 38.460 0.215 0.000 1.305 232 Y HN 0.623 nan 8.280 nan 0.000 0.463 233 Q N 3.429 123.377 119.800 0.247 0.000 2.297 233 Q HA 0.303 4.647 4.340 0.007 0.000 0.267 233 Q C -2.451 173.689 176.000 0.233 0.000 1.006 233 Q CA -1.762 54.143 55.803 0.171 0.000 0.896 233 Q CB 0.516 29.352 28.738 0.164 0.000 1.186 233 Q HN 0.384 nan 8.270 nan 0.000 0.392 234 P HA -0.079 nan 4.420 nan 0.000 0.267 234 P C -0.539 176.846 177.300 0.142 0.000 1.200 234 P CA 0.247 63.453 63.100 0.176 0.000 0.772 234 P CB 0.741 32.523 31.700 0.137 0.000 0.855 235 T N -2.488 112.119 114.554 0.088 0.000 2.831 235 T HA 0.318 4.672 4.350 0.007 0.000 0.287 235 T C 1.124 175.585 174.700 -0.399 0.000 1.070 235 T CA -0.277 61.778 62.100 -0.075 0.000 1.010 235 T CB 0.580 69.437 68.868 -0.019 0.000 1.264 235 T HN 0.133 nan 8.240 nan 0.000 0.532 236 V N -0.058 119.574 119.914 -0.470 0.000 2.594 236 V HA -0.078 4.046 4.120 0.007 0.000 0.253 236 V C 2.549 178.375 176.094 -0.447 0.000 1.069 236 V CA 2.204 64.047 62.300 -0.760 0.000 1.082 236 V CB -1.889 29.764 31.823 -0.284 0.000 0.680 236 V HN 1.021 nan 8.190 nan 0.000 0.469 237 S N 0.007 115.580 115.700 -0.212 0.000 2.419 237 S HA -0.235 4.239 4.470 0.007 0.000 0.233 237 S C 1.630 176.353 174.600 0.206 0.000 1.016 237 S CA 1.443 59.626 58.200 -0.027 0.000 0.974 237 S CB -0.792 62.271 63.200 -0.229 0.000 0.786 237 S HN 0.683 nan 8.310 nan 0.000 0.492 238 D N 0.705 121.189 120.400 0.140 0.000 2.218 238 D HA -0.067 4.577 4.640 0.007 0.000 0.204 238 D C 1.347 177.867 176.300 0.367 0.000 0.976 238 D CA 0.973 55.170 54.000 0.328 0.000 0.853 238 D CB -0.255 40.811 40.800 0.443 0.000 0.939 238 D HN 0.475 nan 8.370 nan 0.000 0.481 239 Y N 0.700 121.110 120.300 0.184 0.000 2.293 239 Y HA -0.092 4.462 4.550 0.007 0.000 0.291 239 Y C 2.533 178.479 175.900 0.076 0.000 1.137 239 Y CA -0.128 58.046 58.100 0.123 0.000 1.202 239 Y CB -0.988 37.523 38.460 0.085 0.000 0.990 239 Y HN -0.133 nan 8.280 nan 0.000 0.537 240 V N -0.259 119.784 119.914 0.216 0.000 2.446 240 V HA -0.154 3.970 4.120 0.007 0.000 0.244 240 V C 2.359 178.386 176.094 -0.112 0.000 1.039 240 V CA 1.660 64.014 62.300 0.090 0.000 1.045 240 V CB -0.417 31.508 31.823 0.171 0.000 0.681 240 V HN 0.128 nan 8.190 nan 0.000 0.459 241 K N 0.585 120.858 120.400 -0.212 0.000 2.097 241 K HA -0.069 4.255 4.320 0.007 0.000 0.205 241 K C 0.221 176.313 176.600 -0.847 0.000 1.050 241 K CA 1.438 57.255 56.287 -0.783 0.000 0.938 241 K CB -0.161 31.731 32.500 -1.014 0.000 0.718 241 K HN 0.408 nan 8.250 nan 0.000 0.442 242 F N 1.328 121.253 119.950 -0.042 0.000 2.453 242 F HA 0.366 4.897 4.527 0.007 0.000 0.358 242 F C -2.340 173.467 175.800 0.013 0.000 1.129 242 F CA -3.092 54.901 58.000 -0.011 0.000 1.200 242 F CB 1.085 40.113 39.000 0.047 0.000 1.431 242 F HN -0.180 nan 8.300 nan 0.000 0.503 243 P HA 0.189 nan 4.420 nan 0.000 0.264 243 P C 0.971 178.314 177.300 0.072 0.000 1.193 243 P CA 1.079 64.215 63.100 0.060 0.000 0.763 243 P CB 0.803 32.507 31.700 0.006 0.000 0.810 244 G N 3.213 112.043 108.800 0.050 0.000 2.213 244 G HA2 -0.311 3.653 3.960 0.007 0.000 0.236 244 G HA3 -0.311 3.653 3.960 0.007 0.000 0.236 244 G C 0.906 175.814 174.900 0.012 0.000 0.991 244 G CA 0.132 45.243 45.100 0.019 0.000 0.629 244 G HN 0.549 nan 8.290 nan 0.000 0.517 245 I N 0.876 121.488 120.570 0.070 0.000 2.493 245 I HA 0.005 4.179 4.170 0.007 0.000 0.254 245 I C 2.372 178.474 176.117 -0.025 0.000 1.160 245 I CA 2.036 63.377 61.300 0.068 0.000 1.445 245 I CB -0.028 38.084 38.000 0.187 0.000 1.086 245 I HN 0.499 nan 8.210 nan 0.000 0.433 246 E N -0.005 120.097 120.200 -0.164 0.000 2.077 246 E HA -0.234 4.120 4.350 0.007 0.000 0.193 246 E C 1.881 178.308 176.600 -0.289 0.000 0.989 246 E CA 1.892 57.975 56.400 -0.528 0.000 0.800 246 E CB 0.059 29.235 29.700 -0.873 0.000 0.746 246 E HN 0.403 nan 8.360 nan 0.000 0.452 247 T N 0.938 115.386 114.554 -0.176 0.000 2.867 247 T HA -0.046 4.308 4.350 0.007 0.000 0.268 247 T C 1.738 176.382 174.700 -0.094 0.000 1.057 247 T CA 0.789 62.818 62.100 -0.119 0.000 1.136 247 T CB 0.012 68.830 68.868 -0.083 0.000 0.874 247 T HN 0.161 nan 8.240 nan 0.000 0.466 248 L N 0.023 121.199 121.223 -0.079 0.000 2.375 248 L HA 0.280 4.624 4.340 0.007 0.000 0.215 248 L C 0.656 177.478 176.870 -0.080 0.000 1.108 248 L CA 0.063 54.862 54.840 -0.068 0.000 0.830 248 L CB -0.285 41.743 42.059 -0.051 0.000 0.959 248 L HN 0.180 nan 8.230 nan 0.000 0.457 249 L N 2.450 123.627 121.223 -0.076 0.000 2.453 249 L HA 0.112 4.456 4.340 0.007 0.000 0.272 249 L C -1.749 175.056 176.870 -0.109 0.000 1.182 249 L CA -1.609 53.182 54.840 -0.080 0.000 0.858 249 L CB 0.204 42.249 42.059 -0.022 0.000 1.120 249 L HN -0.128 nan 8.230 nan 0.000 0.474 250 P HA 0.094 nan 4.420 nan 0.000 0.269 250 P C -2.298 174.912 177.300 -0.151 0.000 1.209 250 P CA -1.422 61.571 63.100 -0.179 0.000 0.776 250 P CB 0.232 31.760 31.700 -0.286 0.000 0.876 251 P HA -0.199 nan 4.420 nan 0.000 0.216 251 P C 1.112 178.369 177.300 -0.071 0.000 1.150 251 P CA 1.637 64.694 63.100 -0.072 0.000 0.843 251 P CB -0.354 31.312 31.700 -0.055 0.000 0.787 252 N N -0.389 118.228 118.700 -0.137 0.000 2.550 252 N HA -0.045 4.699 4.740 0.007 0.000 0.186 252 N C 1.138 176.584 175.510 -0.107 0.000 1.110 252 N CA 1.243 54.225 53.050 -0.113 0.000 0.912 252 N CB -1.102 37.300 38.487 -0.141 0.000 0.968 252 N HN 0.079 nan 8.380 nan 0.000 0.448 253 A N -0.736 121.987 122.820 -0.161 0.000 2.348 253 A HA 0.232 4.556 4.320 0.007 0.000 0.224 253 A C 0.280 177.896 177.584 0.053 0.000 1.227 253 A CA -0.293 51.716 52.037 -0.046 0.000 0.885 253 A CB 0.076 18.992 19.000 -0.139 0.000 0.933 253 A HN 0.177 nan 8.150 nan 0.000 0.506 254 K N -1.050 119.385 120.400 0.057 0.000 2.164 254 K HA 0.512 4.836 4.320 0.007 0.000 0.258 254 K C 0.808 177.473 176.600 0.109 0.000 0.951 254 K CA 0.087 56.447 56.287 0.122 0.000 0.844 254 K CB 1.377 33.954 32.500 0.127 0.000 1.099 254 K HN 0.438 nan 8.250 nan 0.000 0.435 255 G N 1.605 110.476 108.800 0.119 0.000 2.153 255 G HA2 -0.311 3.653 3.960 0.007 0.000 0.252 255 G HA3 -0.311 3.653 3.960 0.007 0.000 0.252 255 G C -0.140 174.806 174.900 0.077 0.000 0.994 255 G CA 0.116 45.270 45.100 0.089 0.000 0.698 255 G HN 0.582 nan 8.290 nan 0.000 0.521 256 Q N -0.771 119.083 119.800 0.090 0.000 2.417 256 Q HA 0.480 4.824 4.340 0.007 0.000 0.241 256 Q C 0.517 176.560 176.000 0.072 0.000 1.008 256 Q CA 0.109 55.965 55.803 0.088 0.000 0.901 256 Q CB 0.552 29.358 28.738 0.114 0.000 1.259 256 Q HN 0.218 nan 8.270 nan 0.000 0.489 257 N N 1.378 120.113 118.700 0.059 0.000 2.622 257 N HA 0.163 4.907 4.740 0.007 0.000 0.293 257 N C -1.721 173.810 175.510 0.035 0.000 1.788 257 N CA 0.006 53.082 53.050 0.044 0.000 0.860 257 N CB 0.535 39.043 38.487 0.034 0.000 1.388 257 N HN 0.381 nan 8.380 nan 0.000 0.496 258 I N 1.468 122.062 120.570 0.040 0.000 2.304 258 I HA 0.410 4.584 4.170 0.007 0.000 0.291 258 I C -0.064 176.067 176.117 0.023 0.000 1.018 258 I CA -0.101 61.215 61.300 0.027 0.000 1.260 258 I CB 0.416 38.431 38.000 0.025 0.000 1.390 258 I HN 0.096 nan 8.210 nan 0.000 0.475 259 T N 3.286 117.845 114.554 0.008 0.000 2.956 259 T HA 0.225 4.579 4.350 0.007 0.000 0.312 259 T C -0.330 174.366 174.700 -0.007 0.000 1.151 259 T CA -0.639 61.455 62.100 -0.010 0.000 1.024 259 T CB 2.077 70.927 68.868 -0.031 0.000 1.140 259 T HN 0.449 nan 8.240 nan 0.000 0.473 260 S N 1.907 117.597 115.700 -0.017 0.000 2.461 260 S HA 0.570 5.044 4.470 0.007 0.000 0.322 260 S C -0.503 174.037 174.600 -0.101 0.000 1.063 260 S CA -0.397 57.834 58.200 0.053 0.000 1.120 260 S CB -0.064 63.196 63.200 0.100 0.000 0.968 260 S HN 0.664 nan 8.310 nan 0.000 0.467 261 T N 5.596 120.078 114.554 -0.120 0.000 2.779 261 T HA 0.384 4.738 4.350 0.007 0.000 0.280 261 T C -0.649 173.784 174.700 -0.446 0.000 0.987 261 T CA -0.463 61.435 62.100 -0.336 0.000 0.966 261 T CB 1.084 69.800 68.868 -0.254 0.000 0.933 261 T HN 0.538 nan 8.240 nan 0.000 0.442 262 L N 3.820 124.685 121.223 -0.596 0.000 2.278 262 L HA 0.404 4.748 4.340 0.007 0.000 0.287 262 L C 0.245 176.791 176.870 -0.540 0.000 1.072 262 L CA -0.048 54.432 54.840 -0.599 0.000 0.819 262 L CB 0.298 42.088 42.059 -0.448 0.000 1.176 262 L HN 0.654 nan 8.230 nan 0.000 0.435 263 E N 5.801 125.692 120.200 -0.514 0.000 2.113 263 E HA 0.305 4.659 4.350 0.007 0.000 0.273 263 E C -1.107 175.277 176.600 -0.360 0.000 0.924 263 E CA -0.788 55.371 56.400 -0.401 0.000 0.764 263 E CB 0.822 30.358 29.700 -0.273 0.000 1.104 263 E HN 0.508 nan 8.360 nan 0.000 0.406 264 I N 5.026 125.354 120.570 -0.404 0.000 2.312 264 I HA 0.268 4.442 4.170 0.007 0.000 0.291 264 I C 0.273 176.346 176.117 -0.074 0.000 1.031 264 I CA -0.206 60.972 61.300 -0.202 0.000 1.293 264 I CB 0.725 38.568 38.000 -0.262 0.000 1.403 264 I HN 0.568 nan 8.210 nan 0.000 0.484 265 R N 6.237 126.745 120.500 0.013 0.000 2.343 265 R HA 0.306 4.650 4.340 0.007 0.000 0.320 265 R C -0.179 176.165 176.300 0.073 0.000 0.956 265 R CA -0.239 55.876 56.100 0.025 0.000 0.836 265 R CB 0.653 30.959 30.300 0.010 0.000 1.151 265 R HN 0.659 nan 8.270 nan 0.000 0.450 266 E N 1.663 121.911 120.200 0.081 0.000 2.297 266 E HA -0.253 4.101 4.350 0.007 0.000 0.228 266 E C -0.992 175.692 176.600 0.140 0.000 1.213 266 E CA 0.499 56.964 56.400 0.109 0.000 0.712 266 E CB -1.393 28.357 29.700 0.083 0.000 1.202 266 E HN 0.523 nan 8.360 nan 0.000 0.376 267 C N 0.086 119.487 119.300 0.168 0.000 2.454 267 C HA 0.736 5.200 4.460 0.007 0.000 0.336 267 C C 0.567 175.696 174.990 0.233 0.000 1.189 267 C CA -0.656 58.472 59.018 0.184 0.000 1.877 267 C CB 0.840 28.688 27.740 0.180 0.000 2.348 267 C HN 0.323 nan 8.230 nan 0.000 0.508 268 I N 1.574 122.279 120.570 0.224 0.000 2.465 268 I HA 0.536 4.710 4.170 0.007 0.000 0.291 268 I C 0.828 177.085 176.117 0.234 0.000 1.014 268 I CA 0.205 61.672 61.300 0.279 0.000 1.093 268 I CB 1.536 39.696 38.000 0.266 0.000 1.267 268 I HN 0.974 nan 8.210 nan 0.000 0.431 269 G N 4.339 113.305 108.800 0.277 0.000 2.225 269 G HA2 -0.159 3.805 3.960 0.007 0.000 0.264 269 G HA3 -0.159 3.805 3.960 0.007 0.000 0.264 269 G C -0.421 174.585 174.900 0.177 0.000 1.060 269 G CA -0.296 44.930 45.100 0.210 0.000 0.833 269 G HN 0.413 nan 8.290 nan 0.000 0.498 270 V N 0.011 120.055 119.914 0.217 0.000 2.459 270 V HA 0.598 4.722 4.120 0.007 0.000 0.295 270 V C 0.202 176.460 176.094 0.273 0.000 1.029 270 V CA -0.683 61.750 62.300 0.222 0.000 0.874 270 V CB 1.850 33.818 31.823 0.242 0.000 0.985 270 V HN 0.418 nan 8.190 nan 0.000 0.438 271 E N 3.015 123.370 120.200 0.257 0.000 2.210 271 E HA 0.579 4.933 4.350 0.007 0.000 0.266 271 E C -1.481 175.327 176.600 0.348 0.000 0.883 271 E CA -0.701 55.879 56.400 0.300 0.000 0.761 271 E CB 2.757 32.668 29.700 0.352 0.000 1.156 271 E HN 0.407 nan 8.360 nan 0.000 0.412 272 V N 3.979 124.077 119.914 0.307 0.000 2.347 272 V HA 0.218 4.342 4.120 0.007 0.000 0.280 272 V C -0.331 175.823 176.094 0.100 0.000 1.021 272 V CA -0.556 61.881 62.300 0.229 0.000 0.847 272 V CB 0.812 32.754 31.823 0.199 0.000 0.990 272 V HN 0.634 nan 8.190 nan 0.000 0.444 273 H N 5.087 124.184 119.070 0.045 0.000 2.495 273 H HA 0.490 5.050 4.556 0.007 0.000 0.348 273 H C 0.193 175.527 175.328 0.010 0.000 1.113 273 H CA -0.698 55.367 56.048 0.028 0.000 1.195 273 H CB 1.384 31.169 29.762 0.038 0.000 1.521 273 H HN 0.574 nan 8.280 nan 0.000 0.509 274 R N 0.154 120.697 120.500 0.073 0.000 3.525 274 R HA -0.159 4.185 4.340 0.007 0.000 0.276 274 R C -0.153 176.164 176.300 0.029 0.000 1.116 274 R CA 0.367 56.504 56.100 0.061 0.000 0.745 274 R CB -1.616 28.745 30.300 0.101 0.000 1.185 274 R HN 0.610 nan 8.270 nan 0.000 0.454 275 A N 0.532 123.304 122.820 -0.081 0.000 2.407 275 A HA 0.586 4.910 4.320 0.007 0.000 0.248 275 A C 0.569 178.108 177.584 -0.075 0.000 1.082 275 A CA 0.497 52.440 52.037 -0.157 0.000 0.785 275 A CB 1.301 19.893 19.000 -0.680 0.000 1.020 275 A HN 0.307 nan 8.150 nan 0.000 0.489 276 S N -0.710 115.023 115.700 0.054 0.000 2.880 276 S HA 0.901 5.375 4.470 0.007 0.000 0.308 276 S C -0.193 174.255 174.600 -0.253 0.000 1.195 276 S CA 0.332 58.541 58.200 0.014 0.000 0.866 276 S CB 1.405 64.680 63.200 0.126 0.000 1.254 276 S HN 2.511 nan 8.310 nan 0.000 0.571 277 G N -0.068 108.319 108.800 -0.689 0.000 2.359 277 G HA2 0.336 4.300 3.960 0.007 0.000 0.293 277 G HA3 0.336 4.300 3.960 0.007 0.000 0.293 277 G C -2.526 172.070 174.900 -0.507 0.000 1.300 277 G CA -0.722 43.644 45.100 -1.224 0.000 0.888 277 G HN 0.807 nan 8.290 nan 0.000 0.541 278 L N 0.527 121.574 121.223 -0.292 0.000 2.409 278 L HA 0.561 4.905 4.340 0.007 0.000 0.272 278 L C 0.719 177.592 176.870 0.004 0.000 0.980 278 L CA -0.879 53.953 54.840 -0.014 0.000 0.826 278 L CB 1.840 43.967 42.059 0.112 0.000 1.268 278 L HN 0.723 nan 8.230 nan 0.000 0.407 279 M N 1.113 120.736 119.600 0.037 0.000 2.360 279 M HA -0.197 4.287 4.480 0.007 0.000 0.202 279 M C -0.102 176.188 176.300 -0.018 0.000 0.390 279 M CA 0.750 56.068 55.300 0.031 0.000 0.470 279 M CB -1.806 30.810 32.600 0.028 0.000 1.637 279 M HN 0.711 nan 8.290 nan 0.000 0.885 280 A N -0.104 122.690 122.820 -0.044 0.000 2.312 280 A HA 0.877 5.201 4.320 0.007 0.000 0.326 280 A C 0.703 178.148 177.584 -0.231 0.000 1.172 280 A CA 0.317 52.252 52.037 -0.171 0.000 0.821 280 A CB 1.266 20.175 19.000 -0.152 0.000 1.166 280 A HN 0.735 nan 8.150 nan 0.000 0.493 281 G N -0.317 108.169 108.800 -0.523 0.000 2.619 281 G HA2 0.671 4.635 3.960 0.007 0.000 0.296 281 G HA3 0.671 4.635 3.960 0.007 0.000 0.296 281 G C -1.525 172.743 174.900 -1.054 0.000 1.334 281 G CA -0.487 44.310 45.100 -0.505 0.000 0.934 281 G HN 0.458 nan 8.290 nan 0.000 0.476 282 F N 0.334 120.187 119.950 -0.162 0.000 2.579 282 F HA 0.520 5.051 4.527 0.006 0.000 0.325 282 F C -0.489 175.113 175.800 -0.330 0.000 1.162 282 F CA -0.782 57.059 58.000 -0.264 0.000 0.946 282 F CB 2.459 41.351 39.000 -0.179 0.000 1.211 282 F HN 0.383 nan 8.300 nan 0.000 0.447 283 L N 4.530 125.537 121.223 -0.360 0.000 2.349 283 L HA 0.677 5.021 4.340 0.007 0.000 0.278 283 L C -1.786 174.787 176.870 -0.496 0.000 0.996 283 L CA -0.613 54.024 54.840 -0.338 0.000 0.825 283 L CB 0.811 42.711 42.059 -0.266 0.000 1.243 283 L HN 0.370 nan 8.230 nan 0.000 0.412 284 F N 4.736 124.481 119.950 -0.342 0.000 2.332 284 F HA 0.542 5.073 4.527 0.006 0.000 0.368 284 F C 0.378 176.088 175.800 -0.149 0.000 1.110 284 F CA -0.411 57.457 58.000 -0.219 0.000 1.087 284 F CB 1.024 39.885 39.000 -0.232 0.000 1.235 284 F HN 0.416 nan 8.300 nan 0.000 0.470 285 R N 1.927 122.430 120.500 0.004 0.000 2.310 285 R HA 0.517 4.861 4.340 0.007 0.000 0.324 285 R C 0.752 177.048 176.300 -0.006 0.000 0.955 285 R CA -0.005 56.075 56.100 -0.033 0.000 0.830 285 R CB 0.980 31.237 30.300 -0.072 0.000 1.154 285 R HN 0.883 nan 8.270 nan 0.000 0.458 286 G N 2.937 111.717 108.800 -0.033 0.000 2.198 286 G HA2 -0.283 3.681 3.960 0.007 0.000 0.260 286 G HA3 -0.283 3.681 3.960 0.007 0.000 0.260 286 G C -0.074 174.805 174.900 -0.035 0.000 1.025 286 G CA 0.223 45.303 45.100 -0.033 0.000 0.769 286 G HN 0.618 nan 8.290 nan 0.000 0.507 287 C N -0.754 118.498 119.300 -0.080 0.000 2.335 287 C HA 0.886 5.350 4.460 0.007 0.000 0.363 287 C C 0.365 175.107 174.990 -0.413 0.000 1.198 287 C CA -0.594 58.415 59.018 -0.016 0.000 2.279 287 C CB 1.132 29.004 27.740 0.220 0.000 2.334 287 C HN 0.612 nan 8.230 nan 0.000 0.559 288 H N -1.240 117.867 119.070 0.062 0.000 2.930 288 H HA 0.501 5.060 4.556 0.005 0.000 0.371 288 H C -0.310 175.002 175.328 -0.027 0.000 1.169 288 H CA -0.731 55.230 56.048 -0.145 0.000 1.157 288 H CB 0.518 30.187 29.762 -0.155 0.000 1.789 288 H HN 0.567 nan 8.280 nan 0.000 0.547 289 F N -1.169 118.854 119.950 0.122 0.000 3.091 289 F HA -0.276 4.255 4.527 0.007 0.000 0.288 289 F C -0.312 175.538 175.800 0.082 0.000 0.907 289 F CA -0.119 57.938 58.000 0.096 0.000 1.028 289 F CB -2.215 36.850 39.000 0.108 0.000 1.022 289 F HN 0.357 nan 8.300 nan 0.000 0.665 290 C N 0.545 119.897 119.300 0.085 0.000 2.454 290 C HA 0.803 5.267 4.460 0.007 0.000 0.336 290 C C 0.397 175.345 174.990 -0.069 0.000 1.189 290 C CA -1.096 57.967 59.018 0.074 0.000 1.877 290 C CB 2.037 29.860 27.740 0.139 0.000 2.348 290 C HN 0.331 nan 8.230 nan 0.000 0.508 291 K N 1.374 121.762 120.400 -0.020 0.000 2.469 291 K HA 0.573 4.897 4.320 0.007 0.000 0.254 291 K C -1.273 175.318 176.600 -0.016 0.000 0.939 291 K CA -0.698 55.579 56.287 -0.018 0.000 0.812 291 K CB 1.987 34.491 32.500 0.007 0.000 1.301 291 K HN 0.455 nan 8.250 nan 0.000 0.433 292 M N 3.060 122.668 119.600 0.013 0.000 2.047 292 M HA 0.257 4.741 4.480 0.007 0.000 0.342 292 M C -1.729 174.520 176.300 -0.084 0.000 1.058 292 M CA -0.588 54.713 55.300 0.001 0.000 0.991 292 M CB 1.042 33.656 32.600 0.024 0.000 1.474 292 M HN 0.340 nan 8.290 nan 0.000 0.419 293 V N 5.039 124.815 119.914 -0.230 0.000 2.459 293 V HA 0.401 4.525 4.120 0.007 0.000 0.295 293 V C -0.267 175.712 176.094 -0.191 0.000 1.029 293 V CA -0.650 61.462 62.300 -0.313 0.000 0.874 293 V CB 1.702 33.058 31.823 -0.778 0.000 0.985 293 V HN 0.877 nan 8.190 nan 0.000 0.438 294 D N 2.275 122.646 120.400 -0.049 0.000 2.686 294 D HA -0.184 4.460 4.640 0.007 0.000 0.235 294 D C 0.681 176.994 176.300 0.021 0.000 1.160 294 D CA 1.192 55.204 54.000 0.020 0.000 0.645 294 D CB -0.686 40.139 40.800 0.041 0.000 1.039 294 D HN 1.012 nan 8.370 nan 0.000 0.423 295 A N 0.854 123.689 122.820 0.026 0.000 2.580 295 A HA -0.005 4.319 4.320 0.007 0.000 0.244 295 A C 1.027 178.634 177.584 0.038 0.000 1.045 295 A CA 0.300 52.338 52.037 0.002 0.000 0.761 295 A CB 0.129 19.166 19.000 0.062 0.000 0.962 295 A HN 0.252 nan 8.150 nan 0.000 0.512 296 N N 2.186 120.900 118.700 0.023 0.000 3.331 296 N HA 0.025 4.769 4.740 0.007 0.000 0.303 296 N C 0.222 175.773 175.510 0.068 0.000 1.326 296 N CA 0.085 53.167 53.050 0.054 0.000 1.207 296 N CB -0.858 37.674 38.487 0.074 0.000 1.477 296 N HN 0.678 nan 8.380 nan 0.000 0.541 297 N N 0.306 119.043 118.700 0.063 0.000 2.714 297 N HA -0.130 4.614 4.740 0.007 0.000 0.253 297 N C -2.518 173.051 175.510 0.098 0.000 1.024 297 N CA 0.213 53.305 53.050 0.070 0.000 0.726 297 N CB -0.379 38.141 38.487 0.056 0.000 0.908 297 N HN 0.413 nan 8.380 nan 0.000 0.542 298 P HA 0.045 nan 4.420 nan 0.000 0.266 298 P C -0.275 177.119 177.300 0.157 0.000 1.195 298 P CA 0.110 63.285 63.100 0.125 0.000 0.768 298 P CB 1.034 32.881 31.700 0.245 0.000 0.838 299 S N 1.866 117.661 115.700 0.158 0.000 2.452 299 S HA 0.510 4.984 4.470 0.007 0.000 0.284 299 S C 0.588 175.310 174.600 0.202 0.000 1.171 299 S CA -0.524 57.831 58.200 0.258 0.000 1.064 299 S CB -0.230 63.150 63.200 0.300 0.000 0.967 299 S HN 0.578 nan 8.310 nan 0.000 0.484 300 G N 3.024 111.966 108.800 0.237 0.000 2.572 300 G HA2 0.561 4.525 3.960 0.007 0.000 0.261 300 G HA3 0.561 4.525 3.960 0.007 0.000 0.261 300 G C 0.476 175.464 174.900 0.145 0.000 1.197 300 G CA -0.202 44.998 45.100 0.167 0.000 0.870 300 G HN 0.896 nan 8.290 nan 0.000 0.548 301 G N -0.582 108.272 108.800 0.090 0.000 3.099 301 G HA2 0.398 4.362 3.960 0.007 0.000 0.151 301 G HA3 0.398 4.362 3.960 0.007 0.000 0.151 301 G C 1.076 176.032 174.900 0.093 0.000 1.265 301 G CA 0.249 45.398 45.100 0.082 0.000 0.981 301 G HN 0.639 nan 8.290 nan 0.000 0.601 302 K N -0.080 120.363 120.400 0.071 0.000 2.062 302 K HA 0.028 4.352 4.320 0.007 0.000 0.205 302 K C 0.402 177.033 176.600 0.052 0.000 1.051 302 K CA 1.042 57.374 56.287 0.075 0.000 0.941 302 K CB -0.220 32.316 32.500 0.061 0.000 0.719 302 K HN 0.318 nan 8.250 nan 0.000 0.440 303 D N 0.012 120.428 120.400 0.027 0.000 2.387 303 D HA 0.231 4.875 4.640 0.007 0.000 0.251 303 D C -0.015 176.299 176.300 0.023 0.000 1.141 303 D CA 0.119 54.128 54.000 0.015 0.000 0.987 303 D CB 0.612 41.399 40.800 -0.022 0.000 1.116 303 D HN 0.311 nan 8.370 nan 0.000 0.491 304 G N -0.024 108.796 108.800 0.032 0.000 2.474 304 G HA2 0.064 4.028 3.960 0.007 0.000 0.233 304 G HA3 0.064 4.028 3.960 0.007 0.000 0.233 304 G C 1.294 176.213 174.900 0.032 0.000 1.278 304 G CA -0.258 44.869 45.100 0.045 0.000 0.861 304 G HN 0.455 nan 8.290 nan 0.000 0.567 305 I N 0.925 121.539 120.570 0.075 0.000 2.286 305 I HA 0.048 4.222 4.170 0.007 0.000 0.245 305 I C 0.690 176.900 176.117 0.154 0.000 1.104 305 I CA 1.099 62.476 61.300 0.128 0.000 1.397 305 I CB -0.153 37.959 38.000 0.187 0.000 1.072 305 I HN 0.261 nan 8.210 nan 0.000 0.417 306 I N 0.413 121.022 120.570 0.065 0.000 2.439 306 I HA 0.265 4.439 4.170 0.007 0.000 0.285 306 I C -0.923 175.085 176.117 -0.181 0.000 1.021 306 I CA -0.144 61.137 61.300 -0.032 0.000 1.091 306 I CB 1.941 39.889 38.000 -0.087 0.000 1.242 306 I HN -0.147 nan 8.210 nan 0.000 0.439 307 T N 5.773 120.161 114.554 -0.277 0.000 2.879 307 T HA 0.526 4.880 4.350 0.007 0.000 0.290 307 T C -0.752 173.642 174.700 -0.509 0.000 0.993 307 T CA -0.402 61.507 62.100 -0.319 0.000 0.975 307 T CB 0.882 69.631 68.868 -0.198 0.000 0.981 307 T HN 0.092 nan 8.240 nan 0.000 0.439 308 F N 2.691 122.438 119.950 -0.339 0.000 2.332 308 F HA 0.402 4.932 4.527 0.006 0.000 0.368 308 F C 0.724 176.404 175.800 -0.200 0.000 1.110 308 F CA -0.828 57.014 58.000 -0.263 0.000 1.087 308 F CB 1.038 39.782 39.000 -0.427 0.000 1.235 308 F HN 0.383 nan 8.300 nan 0.000 0.470 309 E N 3.213 123.388 120.200 -0.041 0.000 2.165 309 E HA 0.302 4.656 4.350 0.007 0.000 0.266 309 E C -1.083 175.456 176.600 -0.102 0.000 0.889 309 E CA -0.442 55.886 56.400 -0.120 0.000 0.756 309 E CB 0.991 30.576 29.700 -0.192 0.000 1.131 309 E HN 0.631 nan 8.360 nan 0.000 0.411 310 N N 4.583 123.206 118.700 -0.128 0.000 2.599 310 N HA 0.201 4.945 4.740 0.007 0.000 0.309 310 N C 0.652 176.035 175.510 -0.213 0.000 1.743 310 N CA -0.049 52.910 53.050 -0.151 0.000 0.918 310 N CB 0.632 39.032 38.487 -0.144 0.000 1.339 310 N HN 0.389 nan 8.380 nan 0.000 0.493 311 L N -0.975 120.128 121.223 -0.200 0.000 2.201 311 L HA 0.080 4.424 4.340 0.007 0.000 0.212 311 L C 0.297 177.059 176.870 -0.180 0.000 1.105 311 L CA 0.931 55.641 54.840 -0.217 0.000 0.775 311 L CB 0.012 41.959 42.059 -0.186 0.000 0.913 311 L HN 0.131 nan 8.230 nan 0.000 0.440 312 S N -1.359 114.264 115.700 -0.129 0.000 2.578 312 S HA 0.715 5.189 4.470 0.007 0.000 0.301 312 S C 0.326 174.896 174.600 -0.049 0.000 1.091 312 S CA -0.104 58.046 58.200 -0.082 0.000 1.032 312 S CB 1.917 65.085 63.200 -0.054 0.000 1.064 312 S HN 0.465 nan 8.310 nan 0.000 0.508 313 G N 2.346 111.135 108.800 -0.018 0.000 2.553 313 G HA2 -0.162 3.802 3.960 0.007 0.000 0.242 313 G HA3 -0.162 3.802 3.960 0.007 0.000 0.242 313 G C -1.292 173.638 174.900 0.050 0.000 1.277 313 G CA -0.434 44.687 45.100 0.035 0.000 0.910 313 G HN 0.650 nan 8.290 nan 0.000 0.576 314 D N 0.053 120.531 120.400 0.131 0.000 2.362 314 D HA 0.384 5.028 4.640 0.007 0.000 0.242 314 D C 0.532 176.999 176.300 0.277 0.000 1.132 314 D CA -0.027 54.086 54.000 0.188 0.000 0.907 314 D CB 0.234 41.098 40.800 0.108 0.000 1.195 314 D HN 0.435 nan 8.370 nan 0.000 0.429 315 W N 0.910 122.267 121.300 0.095 0.000 2.314 315 W HA 0.226 4.889 4.660 0.004 0.000 0.339 315 W C 1.431 178.028 176.519 0.129 0.000 1.293 315 W CA 0.053 57.444 57.345 0.076 0.000 1.288 315 W CB 0.082 29.554 29.460 0.020 0.000 1.186 315 W HN 0.261 nan 8.180 nan 0.000 0.566 316 G N 2.982 111.894 108.800 0.186 0.000 2.432 316 G HA2 0.318 4.282 3.960 0.007 0.000 0.239 316 G HA3 0.318 4.282 3.960 0.007 0.000 0.239 316 G C -0.847 174.068 174.900 0.025 0.000 1.291 316 G CA -0.281 44.800 45.100 -0.032 0.000 0.863 316 G HN 0.449 nan 8.290 nan 0.000 0.560 317 K N 0.442 120.770 120.400 -0.119 0.000 2.546 317 K HA 0.527 4.851 4.320 0.007 0.000 0.264 317 K C 0.497 176.678 176.600 -0.698 0.000 0.937 317 K CA -0.032 56.070 56.287 -0.308 0.000 0.833 317 K CB 1.371 33.737 32.500 -0.223 0.000 1.378 317 K HN 1.349 nan 8.250 nan 0.000 0.432 318 G N 1.634 110.103 108.800 -0.552 0.000 2.148 318 G HA2 -0.223 3.741 3.960 0.007 0.000 0.254 318 G HA3 -0.223 3.741 3.960 0.007 0.000 0.254 318 G C -0.752 173.964 174.900 -0.307 0.000 0.981 318 G CA 0.058 44.941 45.100 -0.362 0.000 0.670 318 G HN 0.538 nan 8.290 nan 0.000 0.528 319 N N 0.272 118.616 118.700 -0.593 0.000 2.422 319 N HA 0.622 5.366 4.740 0.007 0.000 0.266 319 N C -0.832 174.126 175.510 -0.920 0.000 1.007 319 N CA 0.080 52.608 53.050 -0.870 0.000 0.941 319 N CB 0.849 38.630 38.487 -1.178 0.000 1.115 319 N HN 0.292 nan 8.380 nan 0.000 0.492 320 Y N -0.361 119.541 120.300 -0.664 0.000 2.512 320 Y HA 0.415 4.970 4.550 0.008 0.000 0.348 320 Y C 0.046 175.876 175.900 -0.116 0.000 0.990 320 Y CA -1.027 56.900 58.100 -0.287 0.000 1.033 320 Y CB 1.553 39.915 38.460 -0.163 0.000 1.259 320 Y HN 0.072 nan 8.280 nan 0.000 0.461 321 V N 4.995 125.031 119.914 0.203 0.000 2.350 321 V HA 0.370 4.494 4.120 0.007 0.000 0.276 321 V C -0.498 175.655 176.094 0.099 0.000 1.028 321 V CA -0.531 61.821 62.300 0.087 0.000 0.860 321 V CB 0.785 32.528 31.823 -0.132 0.000 0.990 321 V HN 0.458 nan 8.190 nan 0.000 0.453 322 I N 4.540 125.147 120.570 0.062 0.000 2.410 322 I HA 0.688 4.862 4.170 0.007 0.000 0.286 322 I C 0.699 176.867 176.117 0.084 0.000 1.009 322 I CA 0.166 61.500 61.300 0.057 0.000 1.111 322 I CB 0.806 38.784 38.000 -0.036 0.000 1.262 322 I HN 0.861 nan 8.210 nan 0.000 0.443 323 G N 4.498 113.390 108.800 0.154 0.000 2.750 323 G HA2 0.246 4.210 3.960 0.007 0.000 0.228 323 G HA3 0.246 4.210 3.960 0.007 0.000 0.228 323 G C 0.224 175.265 174.900 0.235 0.000 1.367 323 G CA 0.135 45.329 45.100 0.157 0.000 0.871 323 G HN 1.676 nan 8.290 nan 0.000 0.560 324 G N -1.122 107.769 108.800 0.152 0.000 2.750 324 G HA2 0.419 4.383 3.960 0.007 0.000 0.228 324 G HA3 0.419 4.383 3.960 0.007 0.000 0.228 324 G C -0.063 174.895 174.900 0.097 0.000 1.367 324 G CA 1.336 46.519 45.100 0.139 0.000 0.871 324 G HN 2.754 nan 8.290 nan 0.000 0.560 325 R N -2.065 118.471 120.500 0.061 0.000 2.716 325 R HA 0.815 5.159 4.340 0.007 0.000 0.271 325 R C -0.416 175.898 176.300 0.023 0.000 1.028 325 R CA -0.274 55.743 56.100 -0.140 0.000 0.883 325 R CB 1.295 31.507 30.300 -0.146 0.000 1.250 325 R HN 1.646 nan 8.270 nan 0.000 0.465 326 T N -1.560 112.977 114.554 -0.028 0.000 2.901 326 T HA 0.720 5.074 4.350 0.007 0.000 0.293 326 T C -0.683 174.031 174.700 0.025 0.000 1.084 326 T CA -0.844 61.309 62.100 0.089 0.000 1.008 326 T CB 2.026 71.029 68.868 0.225 0.000 1.170 326 T HN 0.509 nan 8.240 nan 0.000 0.509 327 S N 0.745 116.464 115.700 0.032 0.000 2.549 327 S HA 0.751 5.225 4.470 0.007 0.000 0.280 327 S C -1.372 173.184 174.600 -0.073 0.000 1.109 327 S CA -0.595 57.527 58.200 -0.131 0.000 0.905 327 S CB 0.555 63.607 63.200 -0.246 0.000 1.081 327 S HN 0.900 nan 8.310 nan 0.000 0.477 328 Y N 0.086 120.436 120.300 0.083 0.000 2.916 328 Y HA -0.045 4.509 4.550 0.006 0.000 0.465 328 Y C 0.835 176.784 175.900 0.082 0.000 1.210 328 Y CA 0.959 59.121 58.100 0.104 0.000 2.458 328 Y CB -1.543 37.047 38.460 0.216 0.000 1.246 328 Y HN 1.790 nan 8.280 nan 0.000 0.635 329 G N -1.051 107.941 108.800 0.319 0.000 2.719 329 G HA2 0.113 4.077 3.960 0.007 0.000 0.686 329 G HA3 0.113 4.077 3.960 0.007 0.000 0.686 329 G C 0.334 175.288 174.900 0.090 0.000 1.201 329 G CA -0.020 45.188 45.100 0.180 0.000 0.768 329 G HN 1.182 nan 8.290 nan 0.000 0.629 330 S N -0.502 115.260 115.700 0.104 0.000 2.461 330 S HA 0.216 4.690 4.470 0.007 0.000 0.228 330 S C 1.740 176.287 174.600 -0.088 0.000 1.005 330 S CA 1.931 60.161 58.200 0.050 0.000 0.942 330 S CB -0.196 63.116 63.200 0.187 0.000 0.776 330 S HN 1.799 nan 8.310 nan 0.000 0.514 331 V N -2.305 117.581 119.914 -0.046 0.000 5.412 331 V HA 0.603 4.727 4.120 0.007 0.000 0.289 331 V C -0.054 176.009 176.094 -0.051 0.000 1.523 331 V CA -0.932 61.325 62.300 -0.072 0.000 0.771 331 V CB 0.621 32.423 31.823 -0.035 0.000 1.379 331 V HN 0.007 nan 8.190 nan 0.000 0.431 332 S N 0.576 116.261 115.700 -0.024 0.000 2.601 332 S HA 0.394 4.868 4.470 0.007 0.000 0.271 332 S C 1.150 175.786 174.600 0.060 0.000 1.305 332 S CA 0.135 58.336 58.200 0.002 0.000 1.022 332 S CB 1.337 64.534 63.200 -0.005 0.000 0.940 332 S HN 0.750 nan 8.310 nan 0.000 0.525 333 S N 1.361 117.116 115.700 0.090 0.000 2.357 333 S HA 0.165 4.639 4.470 0.007 0.000 0.221 333 S C 0.741 175.432 174.600 0.151 0.000 1.031 333 S CA 0.683 58.985 58.200 0.169 0.000 0.982 333 S CB -0.030 63.336 63.200 0.276 0.000 0.853 333 S HN 0.881 nan 8.310 nan 0.000 0.458 334 A N 1.585 124.476 122.820 0.118 0.000 2.374 334 A HA 0.687 5.011 4.320 0.007 0.000 0.305 334 A C -0.667 176.978 177.584 0.103 0.000 1.053 334 A CA -0.798 51.242 52.037 0.005 0.000 0.726 334 A CB 1.165 20.059 19.000 -0.176 0.000 1.229 334 A HN 0.367 nan 8.150 nan 0.000 0.431 335 Q N 0.917 120.732 119.800 0.024 0.000 2.418 335 Q HA 0.801 5.145 4.340 0.007 0.000 0.282 335 Q C -2.002 173.990 176.000 -0.014 0.000 1.044 335 Q CA -0.678 55.243 55.803 0.198 0.000 0.813 335 Q CB 1.719 30.662 28.738 0.341 0.000 1.428 335 Q HN 0.452 nan 8.270 nan 0.000 0.402 336 F N 0.799 120.916 119.950 0.278 0.000 2.540 336 F HA 0.607 5.137 4.527 0.005 0.000 0.317 336 F C -1.125 174.762 175.800 0.145 0.000 1.104 336 F CA -0.834 57.290 58.000 0.207 0.000 0.913 336 F CB 2.018 41.143 39.000 0.208 0.000 1.170 336 F HN 0.401 nan 8.300 nan 0.000 0.450 337 L N 2.550 123.861 121.223 0.147 0.000 2.381 337 L HA 0.562 4.906 4.340 0.007 0.000 0.274 337 L C 0.213 177.079 176.870 -0.007 0.000 0.988 337 L CA -0.752 54.088 54.840 -0.000 0.000 0.824 337 L CB 1.875 43.764 42.059 -0.283 0.000 1.263 337 L HN 0.615 nan 8.230 nan 0.000 0.410 338 R N 2.080 122.570 120.500 -0.016 0.000 3.264 338 R HA -0.200 4.144 4.340 0.007 0.000 0.251 338 R C -0.823 175.500 176.300 0.038 0.000 0.971 338 R CA 0.367 56.304 56.100 -0.271 0.000 0.658 338 R CB -1.041 28.875 30.300 -0.640 0.000 1.095 338 R HN 0.815 nan 8.270 nan 0.000 0.443 339 N N 0.555 119.462 118.700 0.345 0.000 2.361 339 N HA 0.224 4.968 4.740 0.007 0.000 0.302 339 N C -1.223 174.576 175.510 0.482 0.000 1.074 339 N CA -0.727 52.541 53.050 0.364 0.000 0.850 339 N CB 1.415 40.047 38.487 0.241 0.000 1.228 339 N HN 0.191 nan 8.380 nan 0.000 0.491 340 N N 0.644 119.547 118.700 0.339 0.000 2.519 340 N HA 0.223 4.967 4.740 0.007 0.000 0.286 340 N C 0.393 175.897 175.510 -0.011 0.000 1.079 340 N CA -0.410 52.724 53.050 0.140 0.000 0.878 340 N CB 1.364 39.784 38.487 -0.113 0.000 1.375 340 N HN 0.683 nan 8.380 nan 0.000 0.514 341 G N 1.226 109.997 108.800 -0.048 0.000 2.776 341 G HA2 0.321 4.285 3.960 0.007 0.000 0.209 341 G HA3 0.321 4.285 3.960 0.007 0.000 0.209 341 G C 0.778 175.625 174.900 -0.089 0.000 1.145 341 G CA 0.427 45.459 45.100 -0.114 0.000 0.791 341 G HN 1.016 nan 8.290 nan 0.000 0.530 342 G N -0.775 107.951 108.800 -0.123 0.000 2.855 342 G HA2 -0.203 3.761 3.960 0.007 0.000 0.352 342 G HA3 -0.203 3.761 3.960 0.007 0.000 0.352 342 G C 0.406 175.256 174.900 -0.082 0.000 1.415 342 G CA -0.151 44.813 45.100 -0.226 0.000 0.871 342 G HN 0.133 nan 8.290 nan 0.000 0.543 343 F N 1.108 121.038 119.950 -0.033 0.000 2.269 343 F HA -0.015 4.516 4.527 0.007 0.000 0.301 343 F C 2.755 178.545 175.800 -0.017 0.000 1.082 343 F CA 1.884 59.867 58.000 -0.027 0.000 1.360 343 F CB -0.443 38.540 39.000 -0.028 0.000 1.041 343 F HN 0.691 nan 8.300 nan 0.000 0.512 344 E N 0.666 120.945 120.200 0.132 0.000 2.472 344 E HA -0.212 4.142 4.350 0.007 0.000 0.200 344 E C 0.120 176.758 176.600 0.063 0.000 1.046 344 E CA 0.390 56.842 56.400 0.088 0.000 0.871 344 E CB -0.442 29.302 29.700 0.072 0.000 0.806 344 E HN 0.219 nan 8.360 nan 0.000 0.533 345 R N 1.295 121.820 120.500 0.042 0.000 3.333 345 R HA -0.162 4.181 4.340 0.007 0.000 0.256 345 R C -0.700 175.577 176.300 -0.039 0.000 1.010 345 R CA 1.011 57.108 56.100 -0.005 0.000 0.680 345 R CB -2.878 27.427 30.300 0.008 0.000 1.102 345 R HN 0.281 nan 8.270 nan 0.000 0.440 346 D N 0.613 120.980 120.400 -0.054 0.000 2.631 346 D HA 0.466 5.110 4.640 0.007 0.000 0.227 346 D C 0.612 176.646 176.300 -0.443 0.000 1.146 346 D CA 1.116 55.094 54.000 -0.036 0.000 1.009 346 D CB 0.134 40.987 40.800 0.088 0.000 1.057 346 D HN 0.580 nan 8.370 nan 0.000 0.509 347 G N -0.305 107.947 108.800 -0.914 0.000 2.321 347 G HA2 0.545 4.509 3.960 0.007 0.000 0.298 347 G HA3 0.545 4.509 3.960 0.007 0.000 0.298 347 G C -0.133 174.119 174.900 -1.080 0.000 1.385 347 G CA -0.002 44.235 45.100 -1.437 0.000 0.856 347 G HN 0.722 nan 8.290 nan 0.000 0.584 348 G N -2.237 105.987 108.800 -0.960 0.000 2.295 348 G HA2 0.446 4.410 3.960 0.007 0.000 0.195 348 G HA3 0.446 4.410 3.960 0.007 0.000 0.195 348 G C -1.326 173.417 174.900 -0.261 0.000 1.269 348 G CA 0.515 45.076 45.100 -0.899 0.000 1.170 348 G HN 1.854 nan 8.290 nan 0.000 0.511 349 V N 0.814 120.608 119.914 -0.200 0.000 2.525 349 V HA 0.716 4.840 4.120 0.007 0.000 0.299 349 V C -0.225 175.971 176.094 0.172 0.000 1.034 349 V CA -0.387 61.997 62.300 0.141 0.000 0.863 349 V CB 1.318 33.362 31.823 0.369 0.000 0.999 349 V HN 0.722 nan 8.190 nan 0.000 0.423 350 I N 3.267 123.955 120.570 0.196 0.000 2.534 350 I HA 0.656 4.830 4.170 0.007 0.000 0.288 350 I C 0.861 177.096 176.117 0.197 0.000 1.077 350 I CA -0.443 60.960 61.300 0.171 0.000 1.051 350 I CB 2.062 40.126 38.000 0.106 0.000 1.234 350 I HN 0.807 nan 8.210 nan 0.000 0.425 351 G N 4.225 113.148 108.800 0.205 0.000 2.147 351 G HA2 -0.298 3.666 3.960 0.007 0.000 0.244 351 G HA3 -0.298 3.666 3.960 0.007 0.000 0.244 351 G C -0.349 174.697 174.900 0.245 0.000 1.005 351 G CA -0.133 45.075 45.100 0.180 0.000 0.713 351 G HN 0.490 nan 8.290 nan 0.000 0.515 352 F N 1.527 121.559 119.950 0.137 0.000 2.425 352 F HA 0.740 5.272 4.527 0.007 0.000 0.331 352 F C 0.282 176.158 175.800 0.126 0.000 1.085 352 F CA -0.434 57.645 58.000 0.131 0.000 1.028 352 F CB 1.971 41.073 39.000 0.170 0.000 1.177 352 F HN -0.003 nan 8.300 nan 0.000 0.487 353 T N 3.698 117.805 114.554 -0.745 0.000 2.812 353 T HA 0.392 4.746 4.350 0.007 0.000 0.282 353 T C -0.994 173.096 174.700 -1.018 0.000 0.990 353 T CA -0.654 61.065 62.100 -0.635 0.000 0.960 353 T CB 1.213 69.907 68.868 -0.291 0.000 0.948 353 T HN 0.600 nan 8.240 nan 0.000 0.438 354 S N 3.001 118.339 115.700 -0.603 0.000 2.449 354 S HA 0.621 5.095 4.470 0.007 0.000 0.310 354 S C -1.405 173.138 174.600 -0.095 0.000 1.096 354 S CA -0.661 57.347 58.200 -0.321 0.000 1.095 354 S CB 0.530 63.662 63.200 -0.113 0.000 1.007 354 S HN 0.642 nan 8.310 nan 0.000 0.474 355 Y N 4.567 124.755 120.300 -0.187 0.000 2.364 355 Y HA 0.588 5.142 4.550 0.007 0.000 0.340 355 Y C 0.353 176.153 175.900 -0.167 0.000 0.975 355 Y CA -0.635 57.370 58.100 -0.160 0.000 1.089 355 Y CB 1.052 39.383 38.460 -0.215 0.000 1.192 355 Y HN 0.939 nan 8.280 nan 0.000 0.454 356 R N 3.192 123.210 120.500 -0.804 0.000 3.333 356 R HA -0.187 4.157 4.340 0.007 0.000 0.256 356 R C -1.075 175.063 176.300 -0.271 0.000 1.010 356 R CA 0.695 56.350 56.100 -0.742 0.000 0.680 356 R CB -1.781 27.642 30.300 -1.462 0.000 1.102 356 R HN 0.876 nan 8.270 nan 0.000 0.440 357 A N -0.013 122.723 122.820 -0.139 0.000 2.540 357 A HA 0.395 4.719 4.320 0.007 0.000 0.239 357 A C 1.732 179.259 177.584 -0.095 0.000 1.061 357 A CA 0.390 52.386 52.037 -0.068 0.000 0.758 357 A CB 0.188 19.168 19.000 -0.033 0.000 0.991 357 A HN 0.666 nan 8.150 nan 0.000 0.502 358 G N 1.117 109.778 108.800 -0.232 0.000 2.471 358 G HA2 -0.005 3.959 3.960 0.007 0.000 0.219 358 G HA3 -0.005 3.959 3.960 0.007 0.000 0.219 358 G C 0.910 175.725 174.900 -0.143 0.000 1.125 358 G CA 1.301 46.077 45.100 -0.541 0.000 0.775 358 G HN 0.830 nan 8.290 nan 0.000 0.548 359 E N -0.971 119.180 120.200 -0.082 0.000 3.376 359 E HA 0.307 4.661 4.350 0.007 0.000 0.294 359 E C -0.125 176.485 176.600 0.017 0.000 0.882 359 E CA -0.356 56.011 56.400 -0.056 0.000 1.130 359 E CB 0.605 30.108 29.700 -0.330 0.000 2.830 359 E HN 0.137 nan 8.360 nan 0.000 0.562 360 S N -0.554 115.109 115.700 -0.061 0.000 2.607 360 S HA 0.409 4.883 4.470 0.007 0.000 0.303 360 S C 0.649 175.220 174.600 -0.049 0.000 1.086 360 S CA -0.341 57.832 58.200 -0.044 0.000 0.995 360 S CB 1.651 64.804 63.200 -0.079 0.000 1.084 360 S HN 0.524 nan 8.310 nan 0.000 0.507 361 G N 0.637 109.379 108.800 -0.097 0.000 2.414 361 G HA2 0.091 4.055 3.960 0.007 0.000 0.215 361 G HA3 0.091 4.055 3.960 0.007 0.000 0.215 361 G C -0.007 174.883 174.900 -0.016 0.000 1.188 361 G CA 0.691 45.733 45.100 -0.096 0.000 0.783 361 G HN 0.538 nan 8.290 nan 0.000 0.537 362 V N 0.089 119.923 119.914 -0.133 0.000 2.577 362 V HA 0.533 4.657 4.120 0.007 0.000 0.303 362 V C -0.632 175.464 176.094 0.005 0.000 1.042 362 V CA -0.929 61.385 62.300 0.024 0.000 0.872 362 V CB 1.951 33.837 31.823 0.105 0.000 0.998 362 V HN 0.293 nan 8.190 nan 0.000 0.423 363 K N 2.909 123.363 120.400 0.090 0.000 2.507 363 K HA 0.614 4.938 4.320 0.007 0.000 0.252 363 K C -0.390 176.321 176.600 0.186 0.000 0.943 363 K CA -0.386 55.920 56.287 0.031 0.000 0.808 363 K CB 1.890 34.353 32.500 -0.062 0.000 1.142 363 K HN 0.817 nan 8.250 nan 0.000 0.426 364 T N 0.812 115.412 114.554 0.078 0.000 2.733 364 T HA 0.302 4.656 4.350 0.007 0.000 0.294 364 T C -0.094 174.724 174.700 0.196 0.000 0.956 364 T CA -0.689 61.537 62.100 0.209 0.000 0.987 364 T CB 0.078 68.996 68.868 0.082 0.000 0.920 364 T HN 0.389 nan 8.240 nan 0.000 0.470 365 W N 2.584 123.930 121.300 0.076 0.000 2.148 365 W HA 0.366 5.030 4.660 0.006 0.000 0.347 365 W C 0.632 177.171 176.519 0.035 0.000 1.288 365 W CA -0.002 57.364 57.345 0.035 0.000 1.252 365 W CB 0.280 29.756 29.460 0.027 0.000 1.156 365 W HN 0.646 nan 8.180 nan 0.000 0.580 366 Q N 1.266 121.165 119.800 0.166 0.000 2.348 366 Q HA 0.668 5.012 4.340 0.007 0.000 0.271 366 Q C 0.518 176.611 176.000 0.154 0.000 1.067 366 Q CA 0.007 55.883 55.803 0.121 0.000 0.839 366 Q CB 1.868 30.629 28.738 0.038 0.000 1.354 366 Q HN 0.743 nan 8.270 nan 0.000 0.447 367 G N 0.419 109.295 108.800 0.125 0.000 2.642 367 G HA2 -0.225 3.739 3.960 0.007 0.000 0.231 367 G HA3 -0.225 3.739 3.960 0.007 0.000 0.231 367 G C -0.727 174.243 174.900 0.118 0.000 1.338 367 G CA -0.458 44.706 45.100 0.107 0.000 0.883 367 G HN 0.607 nan 8.290 nan 0.000 0.570 368 T N 0.389 114.998 114.554 0.092 0.000 2.806 368 T HA 0.543 4.897 4.350 0.007 0.000 0.290 368 T C 0.077 174.820 174.700 0.071 0.000 0.966 368 T CA -0.082 62.059 62.100 0.068 0.000 1.060 368 T CB 1.575 70.473 68.868 0.049 0.000 0.927 368 T HN 0.991 nan 8.240 nan 0.000 0.485 369 V N 3.598 123.532 119.914 0.033 0.000 2.444 369 V HA 0.682 4.806 4.120 0.007 0.000 0.294 369 V C 0.996 177.066 176.094 -0.039 0.000 1.022 369 V CA 0.253 62.552 62.300 -0.002 0.000 0.850 369 V CB 0.715 32.494 31.823 -0.073 0.000 0.992 369 V HN 1.208 nan 8.190 nan 0.000 0.426 370 G N 5.281 114.065 108.800 -0.027 0.000 2.574 370 G HA2 -0.314 3.650 3.960 0.007 0.000 0.301 370 G HA3 -0.314 3.650 3.960 0.007 0.000 0.301 370 G C 0.913 175.803 174.900 -0.018 0.000 1.166 370 G CA 0.903 45.985 45.100 -0.031 0.000 0.971 370 G HN 1.588 nan 8.290 nan 0.000 0.542 371 S N -1.002 114.682 115.700 -0.026 0.000 2.578 371 S HA 0.607 5.081 4.470 0.007 0.000 0.231 371 S C 0.534 175.124 174.600 -0.016 0.000 0.994 371 S CA 1.284 59.475 58.200 -0.015 0.000 0.956 371 S CB 0.893 64.082 63.200 -0.017 0.000 0.870 371 S HN 1.438 nan 8.310 nan 0.000 0.494 372 T N 0.713 115.249 114.554 -0.029 0.000 2.754 372 T HA 0.477 4.831 4.350 0.007 0.000 0.296 372 T C -1.036 173.645 174.700 -0.031 0.000 1.205 372 T CA -0.255 61.824 62.100 -0.036 0.000 1.009 372 T CB 1.656 70.477 68.868 -0.079 0.000 1.368 372 T HN 0.108 nan 8.240 nan 0.000 0.509 373 T N 0.884 115.420 114.554 -0.029 0.000 2.919 373 T HA 0.345 4.699 4.350 0.007 0.000 0.302 373 T C 1.239 175.903 174.700 -0.060 0.000 1.031 373 T CA 0.389 62.498 62.100 0.015 0.000 1.127 373 T CB 0.323 69.264 68.868 0.122 0.000 0.952 373 T HN 0.656 nan 8.240 nan 0.000 0.540 374 S N 4.145 119.864 115.700 0.031 0.000 2.557 374 S HA 0.292 4.766 4.470 0.007 0.000 0.223 374 S C 0.694 175.381 174.600 0.144 0.000 0.969 374 S CA -0.658 57.562 58.200 0.033 0.000 0.927 374 S CB 0.079 63.348 63.200 0.114 0.000 0.806 374 S HN 0.700 nan 8.310 nan 0.000 0.489 375 R N 1.632 122.246 120.500 0.190 0.000 2.738 375 R HA 0.447 4.791 4.340 0.007 0.000 0.275 375 R C -0.264 176.257 176.300 0.368 0.000 1.121 375 R CA -0.204 56.048 56.100 0.254 0.000 1.207 375 R CB 0.193 30.638 30.300 0.241 0.000 1.141 375 R HN 0.357 nan 8.270 nan 0.000 0.571 376 N N -0.081 118.766 118.700 0.245 0.000 2.331 376 N HA 0.294 5.038 4.740 0.007 0.000 0.280 376 N C -1.644 173.910 175.510 0.073 0.000 1.155 376 N CA -0.518 52.737 53.050 0.343 0.000 0.822 376 N CB 2.050 40.731 38.487 0.323 0.000 1.619 376 N HN 0.358 nan 8.380 nan 0.000 0.476 377 Y N 0.067 120.522 120.300 0.259 0.000 2.545 377 Y HA 0.329 4.882 4.550 0.006 0.000 0.348 377 Y C 0.455 176.395 175.900 0.067 0.000 1.002 377 Y CA -0.693 57.423 58.100 0.027 0.000 1.039 377 Y CB 1.298 39.697 38.460 -0.101 0.000 1.271 377 Y HN 0.496 nan 8.280 nan 0.000 0.467 378 N N 1.025 119.810 118.700 0.141 0.000 2.735 378 N HA -0.190 4.554 4.740 0.007 0.000 0.248 378 N C -1.399 174.164 175.510 0.089 0.000 1.083 378 N CA 0.773 53.902 53.050 0.132 0.000 0.703 378 N CB -1.134 37.402 38.487 0.082 0.000 1.005 378 N HN 0.527 nan 8.380 nan 0.000 0.550 379 L N 0.328 121.676 121.223 0.209 0.000 2.334 379 L HA 0.359 4.703 4.340 0.007 0.000 0.270 379 L C 0.872 177.480 176.870 -0.437 0.000 1.018 379 L CA -0.729 53.928 54.840 -0.306 0.000 0.811 379 L CB 1.311 42.962 42.059 -0.680 0.000 1.271 379 L HN -0.040 nan 8.230 nan 0.000 0.443 380 Q N 1.319 120.733 119.800 -0.643 0.000 2.243 380 Q HA 0.469 4.813 4.340 0.007 0.000 0.252 380 Q C -1.647 173.797 176.000 -0.927 0.000 0.909 380 Q CA -0.247 55.260 55.803 -0.494 0.000 0.922 380 Q CB 1.700 30.308 28.738 -0.217 0.000 1.215 380 Q HN 0.302 nan 8.270 nan 0.000 0.427 381 F N 2.183 122.120 119.950 -0.021 0.000 2.646 381 F HA 0.467 4.998 4.527 0.006 0.000 0.364 381 F C -0.153 175.652 175.800 0.007 0.000 1.137 381 F CA -0.570 57.441 58.000 0.017 0.000 1.085 381 F CB 1.087 40.088 39.000 0.001 0.000 1.331 381 F HN 0.249 nan 8.300 nan 0.000 0.472 382 R N 1.019 121.612 120.500 0.154 0.000 2.740 382 R HA 0.377 4.721 4.340 0.007 0.000 0.273 382 R C -1.200 175.175 176.300 0.125 0.000 0.998 382 R CA -1.158 54.999 56.100 0.095 0.000 0.900 382 R CB 2.010 32.345 30.300 0.058 0.000 1.223 382 R HN 0.418 nan 8.270 nan 0.000 0.466 383 D N 0.411 120.863 120.400 0.086 0.000 2.708 383 D HA -0.144 4.500 4.640 0.007 0.000 0.236 383 D C -0.921 175.471 176.300 0.153 0.000 1.146 383 D CA 1.258 55.314 54.000 0.094 0.000 0.662 383 D CB -0.812 40.035 40.800 0.078 0.000 1.059 383 D HN 0.390 nan 8.370 nan 0.000 0.428 384 S N -1.331 114.497 115.700 0.213 0.000 2.671 384 S HA 0.829 5.303 4.470 0.007 0.000 0.299 384 S C -0.216 174.596 174.600 0.354 0.000 1.116 384 S CA -0.748 57.654 58.200 0.336 0.000 0.912 384 S CB 3.165 66.701 63.200 0.561 0.000 1.130 384 S HN 0.002 nan 8.310 nan 0.000 0.501 385 V N 1.654 121.739 119.914 0.284 0.000 2.686 385 V HA 0.581 4.705 4.120 0.007 0.000 0.306 385 V C -1.155 174.975 176.094 0.059 0.000 1.065 385 V CA -0.611 61.796 62.300 0.178 0.000 0.894 385 V CB 1.886 33.745 31.823 0.060 0.000 1.004 385 V HN 0.653 nan 8.190 nan 0.000 0.424 386 V N 5.987 125.923 119.914 0.036 0.000 2.483 386 V HA 0.608 4.732 4.120 0.007 0.000 0.297 386 V C -0.427 175.629 176.094 -0.064 0.000 1.027 386 V CA -0.474 61.763 62.300 -0.105 0.000 0.855 386 V CB 1.721 33.362 31.823 -0.303 0.000 0.995 386 V HN 0.811 nan 8.190 nan 0.000 0.424 387 I N 1.379 121.918 120.570 -0.052 0.000 2.509 387 I HA 0.645 4.819 4.170 0.007 0.000 0.293 387 I C -0.413 175.703 176.117 -0.002 0.000 1.020 387 I CA -1.032 60.198 61.300 -0.116 0.000 1.088 387 I CB 1.544 39.530 38.000 -0.023 0.000 1.267 387 I HN 0.622 nan 8.210 nan 0.000 0.430 388 Y N 2.343 122.708 120.300 0.108 0.000 3.305 388 Y HA -0.141 4.413 4.550 0.007 0.000 0.212 388 Y C -2.174 173.855 175.900 0.215 0.000 1.248 388 Y CA -0.108 58.094 58.100 0.170 0.000 1.359 388 Y CB -2.219 36.154 38.460 -0.145 0.000 1.407 388 Y HN 0.553 nan 8.280 nan 0.000 0.572 389 P HA 0.150 nan 4.420 nan 0.000 0.275 389 P C 1.042 178.415 177.300 0.122 0.000 1.228 389 P CA -0.041 63.136 63.100 0.130 0.000 0.786 389 P CB 1.912 33.631 31.700 0.032 0.000 0.927 390 V N 1.191 121.152 119.914 0.079 0.000 2.427 390 V HA -0.150 3.974 4.120 0.007 0.000 0.248 390 V C 1.407 177.283 176.094 -0.363 0.000 1.051 390 V CA 1.774 63.962 62.300 -0.187 0.000 1.048 390 V CB -0.992 30.871 31.823 0.067 0.000 0.666 390 V HN 0.571 nan 8.190 nan 0.000 0.456 391 W N -0.642 120.525 121.300 -0.223 0.000 4.170 391 W HA 0.323 4.988 4.660 0.008 0.000 0.499 391 W C 0.325 176.744 176.519 -0.166 0.000 3.125 391 W CA 0.019 57.231 57.345 -0.222 0.000 1.311 391 W CB -0.529 28.803 29.460 -0.213 0.000 2.212 391 W HN -0.032 nan 8.180 nan 0.000 0.427 392 D N -0.993 119.491 120.400 0.139 0.000 2.299 392 D HA 0.356 5.000 4.640 0.007 0.000 0.243 392 D C 0.983 177.289 176.300 0.009 0.000 0.982 392 D CA -0.217 53.816 54.000 0.056 0.000 0.924 392 D CB 1.314 42.146 40.800 0.054 0.000 1.238 392 D HN 0.221 nan 8.370 nan 0.000 0.484 393 G N -0.046 108.774 108.800 0.033 0.000 2.547 393 G HA2 -0.029 3.935 3.960 0.007 0.000 0.214 393 G HA3 -0.029 3.935 3.960 0.007 0.000 0.214 393 G C -0.075 174.678 174.900 -0.245 0.000 1.254 393 G CA 0.425 45.498 45.100 -0.044 0.000 0.817 393 G HN 0.354 nan 8.290 nan 0.000 0.551 394 F N 0.554 120.560 119.950 0.093 0.000 2.449 394 F HA 0.440 4.971 4.527 0.006 0.000 0.342 394 F C -0.849 174.881 175.800 -0.117 0.000 1.127 394 F CA -1.182 56.825 58.000 0.012 0.000 0.975 394 F CB 2.197 41.263 39.000 0.109 0.000 1.146 394 F HN 0.000 nan 8.300 nan 0.000 0.444 395 D N 4.848 125.230 120.400 -0.030 0.000 2.477 395 D HA 0.320 4.964 4.640 0.007 0.000 0.239 395 D C -0.146 176.055 176.300 -0.165 0.000 1.102 395 D CA -0.067 53.871 54.000 -0.102 0.000 0.901 395 D CB 0.543 41.276 40.800 -0.113 0.000 1.026 395 D HN 0.543 nan 8.370 nan 0.000 0.515 396 L N 2.283 123.373 121.223 -0.221 0.000 2.910 396 L HA 0.424 4.768 4.340 0.007 0.000 0.252 396 L C 1.347 178.156 176.870 -0.103 0.000 1.195 396 L CA -0.602 54.078 54.840 -0.267 0.000 1.003 396 L CB 0.657 42.481 42.059 -0.392 0.000 1.328 396 L HN 0.296 nan 8.230 nan 0.000 0.540 397 G N -0.482 108.278 108.800 -0.067 0.000 2.572 397 G HA2 0.420 4.384 3.960 0.007 0.000 0.261 397 G HA3 0.420 4.384 3.960 0.007 0.000 0.261 397 G C 0.582 175.505 174.900 0.038 0.000 1.197 397 G CA 0.440 45.543 45.100 0.006 0.000 0.870 397 G HN 0.209 nan 8.290 nan 0.000 0.548 398 A N -0.280 122.576 122.820 0.061 0.000 2.226 398 A HA 0.358 4.682 4.320 0.007 0.000 0.207 398 A C 0.528 178.158 177.584 0.076 0.000 1.293 398 A CA 0.201 52.273 52.037 0.058 0.000 0.968 398 A CB 0.561 19.552 19.000 -0.015 0.000 1.044 398 A HN 0.504 nan 8.150 nan 0.000 0.493 399 D N 0.441 120.897 120.400 0.092 0.000 2.228 399 D HA 0.419 5.063 4.640 0.007 0.000 0.247 399 D C -0.600 175.765 176.300 0.108 0.000 0.995 399 D CA 0.150 54.167 54.000 0.028 0.000 0.903 399 D CB 1.518 42.204 40.800 -0.190 0.000 1.205 399 D HN -0.008 nan 8.370 nan 0.000 0.459 400 T N 1.288 115.875 114.554 0.055 0.000 2.851 400 T HA 0.018 4.372 4.350 0.007 0.000 0.298 400 T C 0.992 175.801 174.700 0.182 0.000 0.977 400 T CA -0.271 61.883 62.100 0.090 0.000 1.126 400 T CB 1.421 70.316 68.868 0.044 0.000 0.916 400 T HN 0.296 nan 8.240 nan 0.000 0.529 401 D N 2.552 123.083 120.400 0.218 0.000 2.165 401 D HA 0.022 4.666 4.640 0.007 0.000 0.213 401 D C 0.641 177.040 176.300 0.166 0.000 0.983 401 D CA 0.944 55.104 54.000 0.267 0.000 0.881 401 D CB 0.135 41.061 40.800 0.210 0.000 1.028 401 D HN 0.481 nan 8.370 nan 0.000 0.457 402 M N 1.006 120.661 119.600 0.091 0.000 2.162 402 M HA 0.077 4.561 4.480 0.007 0.000 0.356 402 M C 0.263 176.590 176.300 0.044 0.000 1.303 402 M CA 0.108 55.441 55.300 0.056 0.000 1.116 402 M CB 0.662 33.276 32.600 0.024 0.000 1.632 402 M HN 0.186 nan 8.290 nan 0.000 0.469 403 N N 2.689 121.415 118.700 0.043 0.000 2.696 403 N HA -0.095 4.649 4.740 0.007 0.000 0.256 403 N C -2.408 173.121 175.510 0.032 0.000 1.031 403 N CA -0.501 52.569 53.050 0.032 0.000 0.730 403 N CB -0.301 38.199 38.487 0.023 0.000 0.894 403 N HN 0.395 nan 8.380 nan 0.000 0.544 404 P HA 0.118 nan 4.420 nan 0.000 0.274 404 P C -0.280 177.032 177.300 0.020 0.000 1.231 404 P CA 0.216 63.331 63.100 0.025 0.000 0.790 404 P CB 0.598 32.303 31.700 0.009 0.000 0.951 405 E N 0.435 120.647 120.200 0.020 0.000 2.437 405 E HA 0.026 4.380 4.350 0.007 0.000 0.263 405 E C 0.859 177.471 176.600 0.020 0.000 1.030 405 E CA 0.150 56.564 56.400 0.024 0.000 0.934 405 E CB 0.015 29.735 29.700 0.033 0.000 0.943 405 E HN 0.358 nan 8.360 nan 0.000 0.444 406 L N 1.650 122.887 121.223 0.023 0.000 2.591 406 L HA 0.102 4.446 4.340 0.007 0.000 0.228 406 L C 0.131 177.019 176.870 0.030 0.000 1.133 406 L CA 0.066 54.919 54.840 0.023 0.000 0.880 406 L CB -0.502 41.570 42.059 0.021 0.000 1.033 406 L HN 0.591 nan 8.230 nan 0.000 0.450 407 D N -1.137 119.286 120.400 0.037 0.000 2.652 407 D HA 0.290 4.934 4.640 0.007 0.000 0.285 407 D C -0.253 176.086 176.300 0.064 0.000 1.173 407 D CA -0.888 53.142 54.000 0.050 0.000 0.981 407 D CB 1.087 41.914 40.800 0.045 0.000 1.440 407 D HN -0.178 nan 8.370 nan 0.000 0.485 408 R N 0.165 120.715 120.500 0.084 0.000 2.639 408 R HA 0.342 4.686 4.340 0.007 0.000 0.273 408 R C -2.456 173.903 176.300 0.098 0.000 1.732 408 R CA -1.432 54.730 56.100 0.105 0.000 1.586 408 R CB 1.512 31.903 30.300 0.153 0.000 1.263 408 R HN 0.320 nan 8.270 nan 0.000 0.615 409 P HA -0.053 nan 4.420 nan 0.000 0.264 409 P C 0.882 178.221 177.300 0.066 0.000 1.193 409 P CA 1.060 64.195 63.100 0.058 0.000 0.763 409 P CB 0.859 32.582 31.700 0.038 0.000 0.810 410 G N 1.228 110.070 108.800 0.069 0.000 2.179 410 G HA2 -0.195 3.769 3.960 0.007 0.000 0.260 410 G HA3 -0.195 3.769 3.960 0.007 0.000 0.260 410 G C 0.031 175.033 174.900 0.169 0.000 0.977 410 G CA 0.376 45.530 45.100 0.089 0.000 0.641 410 G HN 0.651 nan 8.290 nan 0.000 0.533 411 D N -1.717 118.771 120.400 0.146 0.000 2.781 411 D HA 0.519 5.163 4.640 0.007 0.000 0.295 411 D C -0.282 176.070 176.300 0.087 0.000 1.143 411 D CA -0.737 53.354 54.000 0.151 0.000 1.076 411 D CB 0.743 41.716 40.800 0.289 0.000 1.444 411 D HN -0.065 nan 8.370 nan 0.000 0.567 412 Y N 1.040 121.468 120.300 0.212 0.000 2.610 412 Y HA 0.167 4.722 4.550 0.008 0.000 0.332 412 Y C -1.356 174.648 175.900 0.173 0.000 1.201 412 Y CA -0.726 57.498 58.100 0.208 0.000 1.465 412 Y CB -0.051 38.631 38.460 0.371 0.000 1.283 412 Y HN 0.014 nan 8.280 nan 0.000 0.563 413 P HA 0.032 nan 4.420 nan 0.000 0.274 413 P C 0.715 178.108 177.300 0.155 0.000 1.237 413 P CA -0.246 62.956 63.100 0.169 0.000 0.793 413 P CB 1.131 32.895 31.700 0.107 0.000 0.977 414 I N 1.235 121.870 120.570 0.108 0.000 2.335 414 I HA -0.191 3.983 4.170 0.007 0.000 0.251 414 I C 2.238 178.381 176.117 0.044 0.000 1.129 414 I CA 2.213 63.561 61.300 0.080 0.000 1.402 414 I CB -1.902 36.129 38.000 0.052 0.000 1.069 414 I HN 0.445 nan 8.210 nan 0.000 0.424 415 T N -1.605 112.964 114.554 0.026 0.000 2.881 415 T HA -0.247 4.107 4.350 0.007 0.000 0.270 415 T C 1.772 176.433 174.700 -0.063 0.000 1.068 415 T CA 1.288 63.383 62.100 -0.010 0.000 1.131 415 T CB -0.287 68.578 68.868 -0.005 0.000 0.871 415 T HN 0.417 nan 8.240 nan 0.000 0.479 416 Q N -0.270 119.476 119.800 -0.090 0.000 2.089 416 Q HA 0.094 4.438 4.340 0.007 0.000 0.195 416 Q C -0.524 175.158 176.000 -0.530 0.000 0.963 416 Q CA 0.609 56.226 55.803 -0.311 0.000 0.834 416 Q CB 0.351 28.913 28.738 -0.293 0.000 0.906 416 Q HN 0.653 nan 8.270 nan 0.000 0.452 417 Y N 0.417 120.713 120.300 -0.006 0.000 2.327 417 Y HA 0.420 4.973 4.550 0.005 0.000 0.325 417 Y C -2.268 173.639 175.900 0.011 0.000 0.999 417 Y CA -3.153 54.938 58.100 -0.016 0.000 1.195 417 Y CB 1.517 39.953 38.460 -0.041 0.000 1.132 417 Y HN 0.154 nan 8.280 nan 0.000 0.455 418 P HA -0.041 nan 4.420 nan 0.000 0.270 418 P C -0.231 177.103 177.300 0.057 0.000 1.227 418 P CA -0.399 62.745 63.100 0.074 0.000 0.788 418 P CB 0.788 32.516 31.700 0.047 0.000 0.926 419 L N 3.675 124.888 121.223 -0.015 0.000 2.615 419 L HA -0.093 4.251 4.340 0.007 0.000 0.284 419 L C 0.903 177.691 176.870 -0.136 0.000 1.237 419 L CA 1.143 55.882 54.840 -0.168 0.000 0.905 419 L CB -0.940 40.969 42.059 -0.250 0.000 1.149 419 L HN 0.506 nan 8.230 nan 0.000 0.499 420 H N 2.231 121.329 119.070 0.047 0.000 3.237 420 H HA -0.176 4.385 4.556 0.008 0.000 0.231 420 H C 0.217 175.559 175.328 0.023 0.000 1.148 420 H CA 1.296 57.357 56.048 0.023 0.000 1.155 420 H CB -1.205 28.562 29.762 0.008 0.000 1.210 420 H HN 0.817 nan 8.280 nan 0.000 0.317 421 Q N 0.405 120.269 119.800 0.107 0.000 2.141 421 Q HA 0.330 4.674 4.340 0.007 0.000 0.248 421 Q C 0.455 176.443 176.000 -0.020 0.000 0.834 421 Q CA -0.213 55.646 55.803 0.093 0.000 1.096 421 Q CB 1.119 29.948 28.738 0.151 0.000 1.189 421 Q HN 0.275 nan 8.270 nan 0.000 0.471 422 L N 3.117 124.290 121.223 -0.082 0.000 2.439 422 L HA 0.146 4.490 4.340 0.007 0.000 0.269 422 L C -1.702 174.982 176.870 -0.311 0.000 1.179 422 L CA -1.487 53.193 54.840 -0.267 0.000 0.828 422 L CB 0.226 42.247 42.059 -0.062 0.000 1.106 422 L HN -0.058 nan 8.230 nan 0.000 0.467 423 P HA 0.103 nan 4.420 nan 0.000 0.225 423 P C 0.727 178.009 177.300 -0.029 0.000 1.813 423 P CA -0.029 62.925 63.100 -0.243 0.000 1.013 423 P CB 0.137 31.632 31.700 -0.342 0.000 1.961 424 L N 0.786 121.915 121.223 -0.157 0.000 2.093 424 L HA -0.129 4.215 4.340 0.007 0.000 0.208 424 L C 0.982 177.633 176.870 -0.365 0.000 1.085 424 L CA 0.924 55.535 54.840 -0.382 0.000 0.755 424 L CB -1.079 40.649 42.059 -0.552 0.000 0.904 424 L HN 0.306 nan 8.230 nan 0.000 0.435 425 N N -1.756 116.820 118.700 -0.206 0.000 2.741 425 N HA -0.177 4.567 4.740 0.007 0.000 0.250 425 N C -0.334 175.158 175.510 -0.031 0.000 1.115 425 N CA -0.128 52.881 53.050 -0.068 0.000 0.724 425 N CB -0.969 37.526 38.487 0.015 0.000 1.090 425 N HN 0.420 nan 8.380 nan 0.000 0.558 426 H N 0.582 119.707 119.070 0.092 0.000 2.836 426 H HA 0.168 4.728 4.556 0.006 0.000 0.368 426 H C 0.339 175.726 175.328 0.098 0.000 1.164 426 H CA 0.167 56.284 56.048 0.115 0.000 1.425 426 H CB 0.720 30.633 29.762 0.251 0.000 1.414 426 H HN 0.112 nan 8.280 nan 0.000 0.614 427 L N 3.549 124.895 121.223 0.206 0.000 2.264 427 L HA 0.339 4.683 4.340 0.007 0.000 0.287 427 L C -0.725 176.236 176.870 0.152 0.000 1.039 427 L CA 0.049 54.960 54.840 0.119 0.000 0.829 427 L CB -0.142 41.941 42.059 0.041 0.000 1.211 427 L HN 0.402 nan 8.230 nan 0.000 0.427 428 I N 4.589 125.263 120.570 0.174 0.000 2.411 428 I HA 0.462 4.636 4.170 0.007 0.000 0.284 428 I C -1.151 175.025 176.117 0.097 0.000 1.012 428 I CA -0.427 60.989 61.300 0.194 0.000 1.119 428 I CB 1.768 39.940 38.000 0.285 0.000 1.261 428 I HN 0.544 nan 8.210 nan 0.000 0.448 429 D N 5.058 125.483 120.400 0.042 0.000 2.803 429 D HA 0.312 4.956 4.640 0.007 0.000 0.218 429 D C -0.837 175.445 176.300 -0.030 0.000 1.245 429 D CA -0.253 53.746 54.000 -0.001 0.000 0.821 429 D CB 1.053 41.862 40.800 0.014 0.000 1.626 429 D HN 0.364 nan 8.370 nan 0.000 0.487 430 N N 1.713 120.381 118.700 -0.054 0.000 2.699 430 N HA -0.141 4.603 4.740 0.007 0.000 0.257 430 N C -1.341 174.136 175.510 -0.054 0.000 1.077 430 N CA 0.746 53.770 53.050 -0.043 0.000 0.702 430 N CB -0.914 37.569 38.487 -0.007 0.000 0.886 430 N HN 0.477 nan 8.380 nan 0.000 0.549 431 L N 0.111 121.254 121.223 -0.134 0.000 2.346 431 L HA 0.691 5.035 4.340 0.007 0.000 0.274 431 L C -0.005 176.822 176.870 -0.071 0.000 1.007 431 L CA -1.060 53.683 54.840 -0.161 0.000 0.818 431 L CB 1.850 43.590 42.059 -0.531 0.000 1.284 431 L HN 0.084 nan 8.230 nan 0.000 0.424 432 L N 3.263 124.538 121.223 0.086 0.000 2.385 432 L HA 0.751 5.095 4.340 0.007 0.000 0.273 432 L C -1.113 175.872 176.870 0.192 0.000 0.990 432 L CA -0.345 54.549 54.840 0.091 0.000 0.821 432 L CB 2.082 44.177 42.059 0.060 0.000 1.279 432 L HN 0.275 nan 8.230 nan 0.000 0.412 433 V N 5.056 125.048 119.914 0.130 0.000 2.638 433 V HA 0.686 4.810 4.120 0.007 0.000 0.306 433 V C -0.640 175.457 176.094 0.006 0.000 1.052 433 V CA -0.685 61.682 62.300 0.111 0.000 0.885 433 V CB 1.952 33.887 31.823 0.188 0.000 0.999 433 V HN 0.858 nan 8.190 nan 0.000 0.424 434 R N 2.719 123.166 120.500 -0.088 0.000 2.628 434 R HA 0.658 5.002 4.340 0.007 0.000 0.288 434 R C 0.529 176.607 176.300 -0.369 0.000 0.980 434 R CA 0.353 56.344 56.100 -0.181 0.000 0.891 434 R CB 1.884 32.066 30.300 -0.196 0.000 1.188 434 R HN 1.242 nan 8.270 nan 0.000 0.450 435 G N 1.704 110.369 108.800 -0.224 0.000 2.136 435 G HA2 -0.258 3.706 3.960 0.007 0.000 0.242 435 G HA3 -0.258 3.706 3.960 0.007 0.000 0.242 435 G C 0.146 175.184 174.900 0.230 0.000 0.989 435 G CA 0.053 45.070 45.100 -0.138 0.000 0.682 435 G HN 0.946 nan 8.290 nan 0.000 0.522 436 A N -0.567 122.315 122.820 0.103 0.000 2.511 436 A HA 0.614 4.938 4.320 0.007 0.000 0.242 436 A C 1.420 178.986 177.584 -0.029 0.000 1.069 436 A CA 0.722 52.806 52.037 0.079 0.000 0.763 436 A CB 0.476 19.486 19.000 0.017 0.000 1.001 436 A HN 1.252 nan 8.150 nan 0.000 0.498 437 L N 2.826 123.811 121.223 -0.396 0.000 2.341 437 L HA 0.227 4.571 4.340 0.007 0.000 0.214 437 L C 1.431 178.092 176.870 -0.347 0.000 1.115 437 L CA 2.036 56.452 54.840 -0.707 0.000 0.820 437 L CB -0.684 40.483 42.059 -1.487 0.000 0.944 437 L HN 0.783 nan 8.230 nan 0.000 0.452 438 G N -1.458 107.157 108.800 -0.309 0.000 3.227 438 G HA2 0.405 4.369 3.960 0.007 0.000 0.171 438 G HA3 0.405 4.369 3.960 0.007 0.000 0.171 438 G C -0.875 173.980 174.900 -0.074 0.000 1.463 438 G CA -0.134 44.828 45.100 -0.229 0.000 1.016 438 G HN -0.124 nan 8.290 nan 0.000 0.594 439 V N 1.119 121.012 119.914 -0.035 0.000 2.439 439 V HA 0.460 4.584 4.120 0.007 0.000 0.282 439 V C 1.638 177.779 176.094 0.079 0.000 1.039 439 V CA 0.360 62.674 62.300 0.024 0.000 0.913 439 V CB 1.042 32.875 31.823 0.018 0.000 0.983 439 V HN 0.814 nan 8.190 nan 0.000 0.460 440 G N 3.738 112.610 108.800 0.119 0.000 2.433 440 G HA2 -0.141 3.823 3.960 0.007 0.000 0.216 440 G HA3 -0.141 3.823 3.960 0.007 0.000 0.216 440 G C 0.135 175.228 174.900 0.322 0.000 1.186 440 G CA 0.904 46.113 45.100 0.181 0.000 0.779 440 G HN 0.512 nan 8.290 nan 0.000 0.543 441 F N 0.635 120.656 119.950 0.119 0.000 2.617 441 F HA 0.631 5.163 4.527 0.008 0.000 0.325 441 F C -0.187 175.681 175.800 0.113 0.000 1.179 441 F CA -1.027 57.056 58.000 0.138 0.000 0.965 441 F CB 1.592 40.645 39.000 0.088 0.000 1.232 441 F HN 0.200 nan 8.300 nan 0.000 0.461 442 G N 6.538 115.143 108.800 -0.324 0.000 2.566 442 G HA2 0.707 4.671 3.960 0.007 0.000 0.311 442 G HA3 0.707 4.671 3.960 0.007 0.000 0.311 442 G C -1.556 173.089 174.900 -0.425 0.000 1.322 442 G CA -0.791 44.169 45.100 -0.233 0.000 0.969 442 G HN 0.620 nan 8.290 nan 0.000 0.490 443 M N 1.139 120.560 119.600 -0.299 0.000 2.622 443 M HA 0.436 4.920 4.480 0.007 0.000 0.276 443 M C -1.489 174.745 176.300 -0.111 0.000 1.265 443 M CA -0.895 54.279 55.300 -0.209 0.000 0.850 443 M CB 3.129 35.635 32.600 -0.157 0.000 1.720 443 M HN 0.747 nan 8.290 nan 0.000 0.465 444 D N -0.277 120.100 120.400 -0.038 0.000 2.744 444 D HA 0.893 5.537 4.640 0.007 0.000 0.304 444 D C -0.408 175.908 176.300 0.027 0.000 1.179 444 D CA -0.297 53.703 54.000 0.001 0.000 1.024 444 D CB 1.559 42.409 40.800 0.083 0.000 1.453 444 D HN 0.947 nan 8.370 nan 0.000 0.529 445 G N -0.896 107.931 108.800 0.046 0.000 2.392 445 G HA2 0.304 4.268 3.960 0.007 0.000 0.677 445 G HA3 0.304 4.268 3.960 0.007 0.000 0.677 445 G C -1.599 173.309 174.900 0.014 0.000 1.334 445 G CA -0.536 44.566 45.100 0.004 0.000 0.961 445 G HN 0.647 nan 8.290 nan 0.000 0.616 446 K N -0.241 120.148 120.400 -0.019 0.000 2.324 446 K HA 0.606 4.930 4.320 0.007 0.000 0.253 446 K C 0.931 177.490 176.600 -0.068 0.000 0.932 446 K CA 0.208 56.489 56.287 -0.010 0.000 0.799 446 K CB 1.337 33.873 32.500 0.061 0.000 1.154 446 K HN 2.471 nan 8.250 nan 0.000 0.425 447 G N 3.553 112.285 108.800 -0.113 0.000 2.147 447 G HA2 -0.189 3.775 3.960 0.007 0.000 0.244 447 G HA3 -0.189 3.775 3.960 0.007 0.000 0.244 447 G C 0.018 174.856 174.900 -0.104 0.000 1.005 447 G CA 0.093 45.123 45.100 -0.115 0.000 0.713 447 G HN 0.378 nan 8.290 nan 0.000 0.515 448 M N -0.683 118.814 119.600 -0.171 0.000 2.247 448 M HA 0.600 5.084 4.480 0.007 0.000 0.326 448 M C 0.082 176.183 176.300 -0.331 0.000 1.134 448 M CA -0.431 54.785 55.300 -0.139 0.000 1.136 448 M CB 0.305 32.838 32.600 -0.112 0.000 1.454 448 M HN 0.107 nan 8.290 nan 0.000 0.467 449 Y N -0.225 119.954 120.300 -0.202 0.000 2.442 449 Y HA 0.677 5.231 4.550 0.006 0.000 0.344 449 Y C -0.230 175.589 175.900 -0.135 0.000 0.976 449 Y CA -0.920 57.040 58.100 -0.234 0.000 1.040 449 Y CB 2.086 40.464 38.460 -0.137 0.000 1.228 449 Y HN 0.777 nan 8.280 nan 0.000 0.451 450 A N 1.761 124.569 122.820 -0.020 0.000 2.515 450 A HA 0.881 5.205 4.320 0.007 0.000 0.298 450 A C -1.103 176.551 177.584 0.116 0.000 1.059 450 A CA -0.592 51.536 52.037 0.151 0.000 0.698 450 A CB 1.357 20.594 19.000 0.395 0.000 1.289 450 A HN 0.760 nan 8.150 nan 0.000 0.404 451 S N 1.295 117.036 115.700 0.069 0.000 2.546 451 S HA 0.664 5.138 4.470 0.007 0.000 0.274 451 S C -0.529 174.054 174.600 -0.029 0.000 1.121 451 S CA -0.824 57.395 58.200 0.031 0.000 0.887 451 S CB 1.262 64.484 63.200 0.036 0.000 1.094 451 S HN 1.062 nan 8.310 nan 0.000 0.474 452 N N 0.567 119.244 118.700 -0.038 0.000 2.708 452 N HA -0.103 4.641 4.740 0.007 0.000 0.255 452 N C -1.098 174.340 175.510 -0.120 0.000 1.046 452 N CA 0.650 53.664 53.050 -0.060 0.000 0.715 452 N CB -1.176 37.289 38.487 -0.037 0.000 0.895 452 N HN 0.680 nan 8.380 nan 0.000 0.545 453 I N 0.673 121.135 120.570 -0.179 0.000 2.378 453 I HA 0.317 4.491 4.170 0.007 0.000 0.291 453 I C 0.648 176.640 176.117 -0.208 0.000 0.992 453 I CA -0.119 60.995 61.300 -0.310 0.000 1.154 453 I CB 1.698 39.325 38.000 -0.621 0.000 1.315 453 I HN -0.084 nan 8.210 nan 0.000 0.448 454 T N 5.749 120.209 114.554 -0.157 0.000 2.847 454 T HA 0.570 4.924 4.350 0.007 0.000 0.291 454 T C -0.284 174.384 174.700 -0.053 0.000 0.998 454 T CA -0.460 61.590 62.100 -0.084 0.000 0.967 454 T CB 1.871 70.710 68.868 -0.049 0.000 0.954 454 T HN 0.240 nan 8.240 nan 0.000 0.441 455 V N 4.487 124.379 119.914 -0.037 0.000 2.443 455 V HA 0.536 4.660 4.120 0.007 0.000 0.293 455 V C -0.372 175.724 176.094 0.003 0.000 1.021 455 V CA -0.927 61.375 62.300 0.004 0.000 0.848 455 V CB 1.460 33.302 31.823 0.031 0.000 0.998 455 V HN 0.983 nan 8.190 nan 0.000 0.424 456 E N 2.573 122.774 120.200 0.002 0.000 2.343 456 E HA 0.611 4.965 4.350 0.007 0.000 0.270 456 E C -0.786 175.815 176.600 0.001 0.000 0.895 456 E CA -1.002 55.398 56.400 0.000 0.000 0.767 456 E CB 1.930 31.628 29.700 -0.003 0.000 1.248 456 E HN 0.418 nan 8.360 nan 0.000 0.440 457 D N 0.554 120.962 120.400 0.014 0.000 2.812 457 D HA -0.172 4.472 4.640 0.007 0.000 0.237 457 D C -1.536 174.792 176.300 0.046 0.000 1.162 457 D CA 0.367 54.386 54.000 0.032 0.000 0.740 457 D CB -1.059 39.764 40.800 0.037 0.000 1.000 457 D HN 0.580 nan 8.370 nan 0.000 0.416 458 C N 0.962 120.288 119.300 0.042 0.000 2.456 458 C HA 0.853 5.317 4.460 0.007 0.000 0.325 458 C C 1.918 176.930 174.990 0.036 0.000 1.217 458 C CA -0.167 58.884 59.018 0.055 0.000 1.687 458 C CB 1.114 28.874 27.740 0.034 0.000 2.270 458 C HN 0.608 nan 8.230 nan 0.000 0.499 459 A N 2.701 125.551 122.820 0.050 0.000 1.873 459 A HA 0.302 4.626 4.320 0.007 0.000 0.215 459 A C 1.282 178.769 177.584 -0.162 0.000 1.186 459 A CA 1.658 53.662 52.037 -0.056 0.000 0.616 459 A CB -0.793 18.174 19.000 -0.055 0.000 0.823 459 A HN 1.023 nan 8.150 nan 0.000 0.442 460 G N -1.334 107.437 108.800 -0.049 0.000 2.537 460 G HA2 0.449 4.413 3.960 0.007 0.000 0.297 460 G HA3 0.449 4.413 3.960 0.007 0.000 0.297 460 G C 0.062 174.961 174.900 -0.001 0.000 1.310 460 G CA 0.143 45.256 45.100 0.022 0.000 1.027 460 G HN 0.287 nan 8.290 nan 0.000 0.505 461 S N -1.398 114.312 115.700 0.017 0.000 2.572 461 S HA 0.267 4.741 4.470 0.007 0.000 0.267 461 S C 1.691 176.323 174.600 0.052 0.000 1.361 461 S CA 0.222 58.441 58.200 0.030 0.000 1.009 461 S CB 1.156 64.385 63.200 0.048 0.000 0.888 461 S HN 0.842 nan 8.310 nan 0.000 0.553 462 G N 0.179 109.018 108.800 0.064 0.000 2.411 462 G HA2 0.426 4.390 3.960 0.007 0.000 0.213 462 G HA3 0.426 4.390 3.960 0.007 0.000 0.213 462 G C 0.087 175.071 174.900 0.140 0.000 1.166 462 G CA 0.623 45.772 45.100 0.082 0.000 0.802 462 G HN 0.965 nan 8.290 nan 0.000 0.533 463 A N -1.421 121.486 122.820 0.144 0.000 2.549 463 A HA 0.644 4.968 4.320 0.007 0.000 0.297 463 A C -2.107 175.609 177.584 0.219 0.000 1.061 463 A CA -0.593 51.559 52.037 0.191 0.000 0.690 463 A CB 1.578 20.666 19.000 0.146 0.000 1.287 463 A HN 0.412 nan 8.150 nan 0.000 0.402 464 Y N 2.391 122.709 120.300 0.030 0.000 2.400 464 Y HA 0.582 5.135 4.550 0.006 0.000 0.335 464 Y C -1.705 174.175 175.900 -0.033 0.000 1.066 464 Y CA -0.792 57.335 58.100 0.045 0.000 1.285 464 Y CB 1.129 39.610 38.460 0.034 0.000 1.103 464 Y HN 0.532 nan 8.280 nan 0.000 0.490 465 L N 7.537 128.557 121.223 -0.339 0.000 2.337 465 L HA 0.408 4.752 4.340 0.007 0.000 0.269 465 L C -0.414 176.195 176.870 -0.436 0.000 1.018 465 L CA -0.486 54.143 54.840 -0.351 0.000 0.876 465 L CB 1.245 43.080 42.059 -0.374 0.000 1.236 465 L HN 0.600 nan 8.230 nan 0.000 0.436 466 L N 3.829 124.794 121.223 -0.431 0.000 2.583 466 L HA 0.218 4.562 4.340 0.007 0.000 0.239 466 L C 0.435 177.208 176.870 -0.162 0.000 1.347 466 L CA -0.059 54.546 54.840 -0.391 0.000 1.246 466 L CB -0.686 41.011 42.059 -0.604 0.000 1.496 466 L HN 0.629 nan 8.230 nan 0.000 0.413 467 T N -3.820 110.681 114.554 -0.088 0.000 2.924 467 T HA 0.591 4.945 4.350 0.007 0.000 0.291 467 T C -0.901 173.858 174.700 0.098 0.000 1.045 467 T CA -0.840 61.287 62.100 0.045 0.000 1.015 467 T CB 2.686 71.653 68.868 0.165 0.000 1.103 467 T HN 0.240 nan 8.240 nan 0.000 0.496 468 H N -0.290 118.766 119.070 -0.022 0.000 2.894 468 H HA 0.386 4.946 4.556 0.006 0.000 0.367 468 H C -0.397 174.898 175.328 -0.055 0.000 1.144 468 H CA -0.524 55.505 56.048 -0.032 0.000 1.180 468 H CB 1.386 31.140 29.762 -0.014 0.000 1.758 468 H HN 0.956 nan 8.280 nan 0.000 0.541 469 E N 1.484 121.354 120.200 -0.550 0.000 2.328 469 E HA -0.156 4.198 4.350 0.007 0.000 0.233 469 E C -0.767 175.638 176.600 -0.325 0.000 1.219 469 E CA 1.031 57.164 56.400 -0.445 0.000 0.717 469 E CB -1.113 28.305 29.700 -0.471 0.000 1.210 469 E HN 0.471 nan 8.360 nan 0.000 0.381 470 S N -0.500 115.016 115.700 -0.307 0.000 2.600 470 S HA 0.666 5.140 4.470 0.007 0.000 0.300 470 S C -0.198 174.025 174.600 -0.628 0.000 1.087 470 S CA -0.813 57.095 58.200 -0.486 0.000 0.965 470 S CB 2.671 65.630 63.200 -0.402 0.000 1.089 470 S HN 0.090 nan 8.310 nan 0.000 0.496 471 V N 2.302 121.622 119.914 -0.991 0.000 2.540 471 V HA 0.566 4.690 4.120 0.007 0.000 0.302 471 V C -1.572 173.996 176.094 -0.878 0.000 1.035 471 V CA -0.562 61.267 62.300 -0.784 0.000 0.873 471 V CB 1.054 32.386 31.823 -0.818 0.000 0.992 471 V HN 0.783 nan 8.190 nan 0.000 0.428 472 F N 1.719 121.610 119.950 -0.098 0.000 2.477 472 F HA 0.641 5.172 4.527 0.006 0.000 0.335 472 F C 0.460 176.246 175.800 -0.023 0.000 1.130 472 F CA -0.468 57.512 58.000 -0.034 0.000 0.948 472 F CB 2.249 41.234 39.000 -0.025 0.000 1.154 472 F HN 0.323 nan 8.300 nan 0.000 0.439 473 T N 2.481 117.110 114.554 0.124 0.000 2.812 473 T HA 0.279 4.633 4.350 0.007 0.000 0.282 473 T C -0.393 174.336 174.700 0.049 0.000 0.990 473 T CA -0.866 61.277 62.100 0.072 0.000 0.960 473 T CB 0.999 69.902 68.868 0.058 0.000 0.948 473 T HN 0.602 nan 8.240 nan 0.000 0.438 474 N N 2.616 121.334 118.700 0.030 0.000 2.648 474 N HA -0.149 4.595 4.740 0.007 0.000 0.265 474 N C -0.915 174.587 175.510 -0.013 0.000 1.100 474 N CA 0.237 53.290 53.050 0.005 0.000 0.715 474 N CB -1.093 37.393 38.487 -0.002 0.000 0.881 474 N HN 0.474 nan 8.380 nan 0.000 0.548 475 I N 0.389 120.952 120.570 -0.012 0.000 2.392 475 I HA 0.643 4.817 4.170 0.007 0.000 0.295 475 I C 0.770 176.859 176.117 -0.047 0.000 0.985 475 I CA -1.107 60.164 61.300 -0.047 0.000 1.221 475 I CB 1.094 39.069 38.000 -0.041 0.000 1.366 475 I HN 0.410 nan 8.210 nan 0.000 0.467 476 A N 7.669 130.452 122.820 -0.062 0.000 2.332 476 A HA 0.760 5.084 4.320 0.007 0.000 0.300 476 A C -0.854 176.705 177.584 -0.042 0.000 1.153 476 A CA -0.429 51.583 52.037 -0.042 0.000 0.764 476 A CB 0.903 19.882 19.000 -0.036 0.000 1.174 476 A HN 0.459 nan 8.150 nan 0.000 0.467 477 I N 4.759 125.313 120.570 -0.027 0.000 2.437 477 I HA 0.329 4.503 4.170 0.007 0.000 0.279 477 I C -0.869 175.244 176.117 -0.006 0.000 1.028 477 I CA -0.411 60.881 61.300 -0.014 0.000 1.142 477 I CB 0.983 38.977 38.000 -0.009 0.000 1.266 477 I HN 0.390 nan 8.210 nan 0.000 0.461 478 I N 5.403 125.971 120.570 -0.003 0.000 2.420 478 I HA 0.279 4.453 4.170 0.007 0.000 0.282 478 I C -0.389 175.731 176.117 0.005 0.000 1.019 478 I CA -0.398 60.902 61.300 -0.000 0.000 1.130 478 I CB 1.081 39.080 38.000 -0.003 0.000 1.262 478 I HN 0.460 nan 8.210 nan 0.000 0.454 479 D N 3.367 123.770 120.400 0.005 0.000 2.956 479 D HA -0.133 4.511 4.640 0.007 0.000 0.240 479 D C 0.422 176.726 176.300 0.006 0.000 1.141 479 D CA 0.974 54.977 54.000 0.006 0.000 0.820 479 D CB -0.376 40.431 40.800 0.011 0.000 0.988 479 D HN 0.773 nan 8.370 nan 0.000 0.417 480 T N -2.700 111.855 114.554 0.002 0.000 2.883 480 T HA 0.565 4.919 4.350 0.007 0.000 0.284 480 T C 0.632 175.320 174.700 -0.020 0.000 1.041 480 T CA -0.309 61.791 62.100 -0.001 0.000 1.007 480 T CB 1.824 70.701 68.868 0.015 0.000 1.220 480 T HN 0.059 nan 8.240 nan 0.000 0.552 481 N N 0.057 118.737 118.700 -0.033 0.000 2.710 481 N HA -0.205 4.539 4.740 0.007 0.000 0.249 481 N C 0.995 176.432 175.510 -0.122 0.000 1.059 481 N CA 1.290 54.297 53.050 -0.072 0.000 0.720 481 N CB -1.424 37.041 38.487 -0.037 0.000 0.983 481 N HN 0.975 nan 8.380 nan 0.000 0.544 482 T N -3.629 110.851 114.554 -0.125 0.000 2.962 482 T HA -0.088 4.266 4.350 0.007 0.000 0.270 482 T C 1.240 175.815 174.700 -0.209 0.000 1.088 482 T CA 1.186 63.215 62.100 -0.119 0.000 1.127 482 T CB -0.009 68.823 68.868 -0.061 0.000 0.883 482 T HN 0.391 nan 8.240 nan 0.000 0.493 483 K N 0.716 120.869 120.400 -0.412 0.000 2.372 483 K HA 0.127 4.451 4.320 0.007 0.000 0.200 483 K C -0.088 176.172 176.600 -0.567 0.000 1.022 483 K CA 0.015 55.925 56.287 -0.628 0.000 1.125 483 K CB 0.348 32.110 32.500 -1.230 0.000 0.855 483 K HN 0.235 nan 8.250 nan 0.000 0.524 484 D N 0.274 120.479 120.400 -0.325 0.000 2.837 484 D HA -0.190 4.454 4.640 0.007 0.000 0.230 484 D C 0.309 176.590 176.300 -0.031 0.000 1.152 484 D CA 0.549 54.463 54.000 -0.143 0.000 0.736 484 D CB -0.741 40.007 40.800 -0.086 0.000 1.084 484 D HN 0.169 nan 8.370 nan 0.000 0.429 485 F N 0.189 120.084 119.950 -0.093 0.000 2.234 485 F HA -0.002 4.530 4.527 0.007 0.000 0.299 485 F C 1.864 177.586 175.800 -0.129 0.000 1.087 485 F CA 1.090 59.013 58.000 -0.130 0.000 1.340 485 F CB -0.096 38.794 39.000 -0.184 0.000 1.031 485 F HN 0.061 nan 8.300 nan 0.000 0.500 486 Q N -2.014 117.827 119.800 0.070 0.000 2.486 486 Q HA 0.676 5.020 4.340 0.007 0.000 0.274 486 Q C 0.992 176.983 176.000 -0.016 0.000 1.076 486 Q CA -0.015 55.782 55.803 -0.010 0.000 0.872 486 Q CB 1.328 30.047 28.738 -0.031 0.000 1.383 486 Q HN -0.022 nan 8.270 nan 0.000 0.478 487 A N 0.335 123.132 122.820 -0.039 0.000 2.167 487 A HA 0.113 4.437 4.320 0.007 0.000 0.214 487 A C -0.161 177.420 177.584 -0.004 0.000 1.151 487 A CA 1.369 53.388 52.037 -0.031 0.000 0.735 487 A CB -0.685 18.279 19.000 -0.061 0.000 0.802 487 A HN 0.718 nan 8.150 nan 0.000 0.467 488 N N -3.655 115.052 118.700 0.012 0.000 3.116 488 N HA 0.218 4.962 4.740 0.007 0.000 0.244 488 N C -0.198 175.339 175.510 0.044 0.000 1.485 488 N CA -0.606 52.466 53.050 0.037 0.000 0.884 488 N CB 0.263 38.794 38.487 0.073 0.000 1.415 488 N HN -0.061 nan 8.380 nan 0.000 0.524 489 Q N -0.547 119.279 119.800 0.042 0.000 2.204 489 Q HA 0.319 4.663 4.340 0.007 0.000 0.198 489 Q C -0.125 175.911 176.000 0.061 0.000 0.946 489 Q CA 0.741 56.568 55.803 0.039 0.000 0.859 489 Q CB 0.781 29.531 28.738 0.021 0.000 0.946 489 Q HN 0.629 nan 8.270 nan 0.000 0.474 490 I N -0.318 120.292 120.570 0.066 0.000 2.534 490 I HA 0.293 4.467 4.170 0.007 0.000 0.288 490 I C -1.933 174.248 176.117 0.107 0.000 1.077 490 I CA -1.126 60.212 61.300 0.063 0.000 1.051 490 I CB 1.623 39.617 38.000 -0.009 0.000 1.234 490 I HN -0.096 nan 8.210 nan 0.000 0.425 491 Y N 8.114 128.403 120.300 -0.018 0.000 2.364 491 Y HA 0.735 5.289 4.550 0.006 0.000 0.340 491 Y C -1.409 174.408 175.900 -0.138 0.000 0.975 491 Y CA -1.061 57.014 58.100 -0.041 0.000 1.089 491 Y CB 1.417 39.901 38.460 0.040 0.000 1.192 491 Y HN 0.393 nan 8.280 nan 0.000 0.454 492 I N 5.797 125.877 120.570 -0.816 0.000 2.478 492 I HA 0.208 4.382 4.170 0.007 0.000 0.287 492 I C 0.557 176.106 176.117 -0.945 0.000 1.042 492 I CA -0.461 60.383 61.300 -0.760 0.000 1.067 492 I CB 2.360 40.129 38.000 -0.385 0.000 1.233 492 I HN 0.784 nan 8.210 nan 0.000 0.431 493 S N 3.989 119.185 115.700 -0.840 0.000 2.348 493 S HA 0.091 4.565 4.470 0.007 0.000 0.219 493 S C 1.071 175.548 174.600 -0.205 0.000 1.033 493 S CA 0.518 58.420 58.200 -0.496 0.000 0.974 493 S CB -0.189 62.855 63.200 -0.260 0.000 0.868 493 S HN 0.691 nan 8.310 nan 0.000 0.459 494 G N 0.606 109.341 108.800 -0.110 0.000 2.531 494 G HA2 0.604 4.568 3.960 0.007 0.000 0.281 494 G HA3 0.604 4.568 3.960 0.007 0.000 0.281 494 G C -0.405 174.568 174.900 0.123 0.000 1.382 494 G CA -0.538 44.602 45.100 0.067 0.000 1.045 494 G HN 0.714 nan 8.290 nan 0.000 0.533 495 A N -0.776 122.237 122.820 0.322 0.000 2.666 495 A HA 0.531 4.855 4.320 0.007 0.000 0.312 495 A C 0.051 177.622 177.584 -0.021 0.000 1.471 495 A CA -0.367 51.736 52.037 0.110 0.000 1.134 495 A CB -0.952 18.128 19.000 0.133 0.000 1.129 495 A HN 0.614 nan 8.150 nan 0.000 0.539 496 C N 1.470 120.767 119.300 -0.004 0.000 2.822 496 C HA 0.783 5.247 4.460 0.007 0.000 0.341 496 C C 0.117 175.106 174.990 -0.003 0.000 1.301 496 C CA -1.028 57.987 59.018 -0.005 0.000 1.706 496 C CB 1.660 29.485 27.740 0.141 0.000 2.178 496 C HN 0.779 nan 8.230 nan 0.000 0.481 497 R N 0.786 121.281 120.500 -0.008 0.000 2.494 497 R HA 0.685 5.029 4.340 0.007 0.000 0.305 497 R C -1.684 174.665 176.300 0.081 0.000 0.959 497 R CA -0.344 55.754 56.100 -0.004 0.000 0.864 497 R CB 1.686 31.946 30.300 -0.066 0.000 1.159 497 R HN 0.551 nan 8.270 nan 0.000 0.446 498 V N 3.303 123.262 119.914 0.074 0.000 2.409 498 V HA 0.302 4.426 4.120 0.007 0.000 0.291 498 V C -0.110 176.011 176.094 0.046 0.000 1.020 498 V CA -0.908 61.451 62.300 0.099 0.000 0.848 498 V CB 1.771 33.631 31.823 0.062 0.000 0.990 498 V HN 0.560 nan 8.190 nan 0.000 0.430 499 N N 3.786 122.516 118.700 0.050 0.000 2.626 499 N HA 0.551 5.295 4.740 0.007 0.000 0.249 499 N C -0.086 175.439 175.510 0.026 0.000 1.021 499 N CA 0.600 53.666 53.050 0.027 0.000 0.886 499 N CB 1.369 39.869 38.487 0.021 0.000 1.149 499 N HN 1.133 nan 8.380 nan 0.000 0.517 500 G N 2.013 110.822 108.800 0.015 0.000 3.391 500 G HA2 -0.051 3.913 3.960 0.007 0.000 0.683 500 G HA3 -0.051 3.913 3.960 0.007 0.000 0.683 500 G C -1.579 173.324 174.900 0.005 0.000 1.071 500 G CA -0.540 44.565 45.100 0.008 0.000 0.904 500 G HN 0.606 nan 8.290 nan 0.000 0.452 501 L N 3.321 124.541 121.223 -0.004 0.000 2.504 501 L HA 0.651 4.995 4.340 0.007 0.000 0.265 501 L C 0.208 177.070 176.870 -0.013 0.000 0.975 501 L CA -0.893 53.940 54.840 -0.012 0.000 0.864 501 L CB 1.166 43.215 42.059 -0.017 0.000 1.212 501 L HN 0.620 nan 8.230 nan 0.000 0.416 502 R N 5.803 126.294 120.500 -0.015 0.000 2.265 502 R HA 0.672 5.016 4.340 0.007 0.000 0.314 502 R C -1.220 175.073 176.300 -0.012 0.000 1.053 502 R CA -0.538 55.554 56.100 -0.012 0.000 0.931 502 R CB 0.992 31.285 30.300 -0.013 0.000 1.024 502 R HN 0.553 nan 8.270 nan 0.000 0.457 503 L N 4.436 125.655 121.223 -0.007 0.000 2.386 503 L HA 0.542 4.886 4.340 0.007 0.000 0.271 503 L C -0.621 176.249 176.870 0.000 0.000 0.993 503 L CA -1.173 53.664 54.840 -0.004 0.000 0.819 503 L CB 1.627 43.684 42.059 -0.003 0.000 1.294 503 L HN 0.445 nan 8.230 nan 0.000 0.414 504 I N 1.053 121.624 120.570 0.002 0.000 8.150 504 I HA -0.152 4.022 4.170 0.007 0.000 0.126 504 I C 0.616 176.735 176.117 0.003 0.000 1.852 504 I CA 0.681 61.984 61.300 0.004 0.000 2.037 504 I CB -1.523 36.482 38.000 0.008 0.000 3.778 504 I HN 0.913 nan 8.210 nan 0.000 0.169 505 G N 5.098 113.901 108.800 0.004 0.000 2.756 505 G HA2 0.480 4.444 3.960 0.007 0.000 0.203 505 G HA3 0.480 4.444 3.960 0.007 0.000 0.203 505 G C 1.016 175.920 174.900 0.006 0.000 2.015 505 G CA 0.711 45.814 45.100 0.004 0.000 0.835 505 G HN 0.666 nan 8.290 nan 0.000 0.648 506 I N -0.322 120.253 120.570 0.007 0.000 4.327 506 I HA 0.364 4.538 4.170 0.007 0.000 0.331 506 I C 0.125 176.248 176.117 0.009 0.000 1.348 506 I CA -0.273 61.032 61.300 0.008 0.000 1.152 506 I CB 0.360 38.365 38.000 0.008 0.000 1.151 506 I HN -0.088 nan 8.210 nan 0.000 0.410 507 R N 1.599 122.104 120.500 0.009 0.000 2.490 507 R HA 0.312 4.656 4.340 0.007 0.000 0.278 507 R C 0.276 176.580 176.300 0.006 0.000 1.069 507 R CA -0.025 56.080 56.100 0.007 0.000 1.080 507 R CB 1.109 31.412 30.300 0.005 0.000 1.030 507 R HN 0.222 nan 8.270 nan 0.000 0.491 508 S N 0.167 115.870 115.700 0.006 0.000 2.713 508 S HA 0.502 4.976 4.470 0.007 0.000 0.283 508 S C -0.203 174.398 174.600 0.000 0.000 1.161 508 S CA -0.570 57.634 58.200 0.006 0.000 0.999 508 S CB 1.618 64.823 63.200 0.008 0.000 1.039 508 S HN 0.425 nan 8.310 nan 0.000 0.548 509 T N 1.738 116.293 114.554 0.001 0.000 2.812 509 T HA 0.395 4.749 4.350 0.007 0.000 0.282 509 T C -0.350 174.350 174.700 -0.001 0.000 0.990 509 T CA -0.653 61.444 62.100 -0.004 0.000 0.960 509 T CB 1.504 70.370 68.868 -0.003 0.000 0.948 509 T HN 0.628 nan 8.240 nan 0.000 0.438 510 D N 1.994 122.391 120.400 -0.005 0.000 2.240 510 D HA 0.121 4.765 4.640 0.007 0.000 0.206 510 D C 1.520 177.819 176.300 -0.000 0.000 0.963 510 D CA 0.455 54.454 54.000 -0.001 0.000 0.863 510 D CB 0.074 40.873 40.800 -0.003 0.000 0.973 510 D HN 0.634 nan 8.370 nan 0.000 0.501 511 G N -0.012 108.786 108.800 -0.004 0.000 2.574 511 G HA2 0.155 4.119 3.960 0.007 0.000 0.248 511 G HA3 0.155 4.119 3.960 0.007 0.000 0.248 511 G C 0.492 175.393 174.900 0.002 0.000 1.422 511 G CA -0.170 44.929 45.100 -0.002 0.000 1.051 511 G HN -0.142 nan 8.290 nan 0.000 0.560 512 Q N -0.192 119.610 119.800 0.003 0.000 2.198 512 Q HA 0.141 4.485 4.340 0.007 0.000 0.209 512 Q C 1.081 177.087 176.000 0.009 0.000 0.848 512 Q CA -0.133 55.674 55.803 0.007 0.000 0.974 512 Q CB 0.421 29.163 28.738 0.008 0.000 1.115 512 Q HN 0.520 nan 8.270 nan 0.000 0.494 513 S N -0.056 115.647 115.700 0.004 0.000 2.572 513 S HA 0.306 4.780 4.470 0.007 0.000 0.279 513 S C 0.536 175.144 174.600 0.013 0.000 1.341 513 S CA -0.475 57.728 58.200 0.005 0.000 1.043 513 S CB 1.000 64.198 63.200 -0.003 0.000 0.887 513 S HN 0.231 nan 8.310 nan 0.000 0.516 514 L N 2.227 123.462 121.223 0.019 0.000 2.464 514 L HA 0.170 4.514 4.340 0.007 0.000 0.264 514 L C 1.625 178.510 176.870 0.026 0.000 1.199 514 L CA -0.374 54.482 54.840 0.028 0.000 0.818 514 L CB 0.359 42.441 42.059 0.038 0.000 1.102 514 L HN 0.874 nan 8.230 nan 0.000 0.473 515 T N 1.607 116.175 114.554 0.024 0.000 2.904 515 T HA 0.165 4.519 4.350 0.007 0.000 0.243 515 T C 0.393 175.107 174.700 0.024 0.000 1.024 515 T CA 0.635 62.746 62.100 0.020 0.000 1.158 515 T CB 0.159 69.036 68.868 0.014 0.000 0.867 515 T HN 0.416 nan 8.240 nan 0.000 0.429 516 I N 1.656 122.237 120.570 0.018 0.000 2.406 516 I HA 0.413 4.587 4.170 0.007 0.000 0.290 516 I C -1.787 174.348 176.117 0.030 0.000 0.999 516 I CA -0.782 60.528 61.300 0.016 0.000 1.124 516 I CB 1.596 39.587 38.000 -0.015 0.000 1.289 516 I HN -0.062 nan 8.210 nan 0.000 0.441 517 D N 6.920 127.363 120.400 0.071 0.000 2.454 517 D HA 0.568 5.212 4.640 0.007 0.000 0.247 517 D C -0.868 175.466 176.300 0.056 0.000 1.129 517 D CA -0.186 53.873 54.000 0.099 0.000 0.877 517 D CB 1.742 42.653 40.800 0.185 0.000 1.082 517 D HN 0.596 nan 8.370 nan 0.000 0.537 518 A N 5.132 127.937 122.820 -0.026 0.000 3.317 518 A HA 0.381 4.705 4.320 0.007 0.000 0.307 518 A C -1.922 175.622 177.584 -0.066 0.000 1.003 518 A CA -0.827 51.145 52.037 -0.107 0.000 0.882 518 A CB 0.964 19.894 19.000 -0.117 0.000 1.136 518 A HN 0.341 nan 8.150 nan 0.000 0.488 519 P HA -0.110 nan 4.420 nan 0.000 0.222 519 P C 0.323 177.613 177.300 -0.017 0.000 1.147 519 P CA 1.081 64.174 63.100 -0.011 0.000 0.790 519 P CB 0.281 31.993 31.700 0.021 0.000 0.780 520 N N -0.959 117.725 118.700 -0.028 0.000 2.205 520 N HA 0.085 4.829 4.740 0.007 0.000 0.201 520 N C 0.122 175.626 175.510 -0.010 0.000 1.128 520 N CA 0.199 53.243 53.050 -0.008 0.000 0.867 520 N CB 0.474 38.966 38.487 0.009 0.000 0.996 520 N HN 0.049 nan 8.380 nan 0.000 0.503 521 S N -0.092 115.591 115.700 -0.029 0.000 2.608 521 S HA 0.426 4.900 4.470 0.007 0.000 0.291 521 S C 0.133 174.718 174.600 -0.026 0.000 1.146 521 S CA -0.354 57.830 58.200 -0.026 0.000 1.043 521 S CB 2.150 65.329 63.200 -0.035 0.000 1.037 521 S HN -0.046 nan 8.310 nan 0.000 0.520 522 T N 2.462 117.004 114.554 -0.020 0.000 2.758 522 T HA 0.567 4.921 4.350 0.007 0.000 0.285 522 T C -0.602 174.088 174.700 -0.016 0.000 0.981 522 T CA -0.391 61.696 62.100 -0.022 0.000 0.965 522 T CB 0.751 69.606 68.868 -0.022 0.000 0.927 522 T HN 0.322 nan 8.240 nan 0.000 0.448 523 V N 2.447 122.348 119.914 -0.021 0.000 2.823 523 V HA 0.843 4.967 4.120 0.007 0.000 0.312 523 V C -0.176 175.908 176.094 -0.017 0.000 1.072 523 V CA -0.740 61.550 62.300 -0.017 0.000 0.937 523 V CB 2.222 34.029 31.823 -0.027 0.000 1.013 523 V HN 0.848 nan 8.190 nan 0.000 0.430 524 S N 1.546 117.240 115.700 -0.010 0.000 2.541 524 S HA 0.699 5.173 4.470 0.007 0.000 0.271 524 S C 0.223 174.820 174.600 -0.005 0.000 1.133 524 S CA 0.461 58.655 58.200 -0.009 0.000 0.876 524 S CB 1.636 64.832 63.200 -0.007 0.000 1.105 524 S HN 2.323 nan 8.310 nan 0.000 0.470 525 G N 2.945 111.742 108.800 -0.006 0.000 2.212 525 G HA2 -0.177 3.787 3.960 0.007 0.000 0.255 525 G HA3 -0.177 3.787 3.960 0.007 0.000 0.255 525 G C -0.102 174.795 174.900 -0.005 0.000 1.062 525 G CA 0.112 45.210 45.100 -0.004 0.000 0.815 525 G HN 0.801 nan 8.290 nan 0.000 0.497 526 I N 1.632 122.198 120.570 -0.008 0.000 2.556 526 I HA 0.388 4.562 4.170 0.007 0.000 0.284 526 I C 1.184 177.298 176.117 -0.004 0.000 1.114 526 I CA 0.854 62.149 61.300 -0.008 0.000 1.418 526 I CB 0.921 38.914 38.000 -0.011 0.000 1.394 526 I HN 0.385 nan 8.210 nan 0.000 0.552 527 T N 2.069 116.621 114.554 -0.003 0.000 2.907 527 T HA 0.869 5.223 4.350 0.007 0.000 0.292 527 T C -0.221 174.479 174.700 0.001 0.000 1.043 527 T CA -0.388 61.712 62.100 -0.000 0.000 1.003 527 T CB 2.088 70.955 68.868 -0.001 0.000 1.084 527 T HN 1.178 nan 8.240 nan 0.000 0.483 528 G N 1.550 110.353 108.800 0.005 0.000 2.440 528 G HA2 0.195 4.159 3.960 0.007 0.000 0.684 528 G HA3 0.195 4.159 3.960 0.007 0.000 0.684 528 G C -0.263 174.644 174.900 0.012 0.000 1.309 528 G CA -0.758 44.346 45.100 0.006 0.000 0.931 528 G HN 0.778 nan 8.290 nan 0.000 0.612 529 M N 1.165 120.774 119.600 0.015 0.000 3.607 529 M HA 0.227 4.712 4.480 0.007 0.000 0.206 529 M C 1.147 177.459 176.300 0.021 0.000 1.314 529 M CA -0.348 54.965 55.300 0.022 0.000 1.526 529 M CB -0.714 31.901 32.600 0.025 0.000 1.101 529 M HN 0.581 nan 8.290 nan 0.000 0.539 530 V N 1.868 121.793 119.914 0.018 0.000 2.740 530 V HA 0.021 4.145 4.120 0.007 0.000 0.303 530 V C 0.176 176.285 176.094 0.026 0.000 1.054 530 V CA -0.071 62.240 62.300 0.019 0.000 1.106 530 V CB 0.936 32.767 31.823 0.014 0.000 0.957 530 V HN 0.510 nan 8.190 nan 0.000 0.486 531 D N 8.102 128.519 120.400 0.028 0.000 2.336 531 D HA 0.259 4.903 4.640 0.007 0.000 0.249 531 D C -1.451 174.878 176.300 0.049 0.000 1.213 531 D CA -2.038 51.983 54.000 0.034 0.000 0.870 531 D CB 1.742 42.560 40.800 0.030 0.000 1.076 531 D HN 0.417 nan 8.370 nan 0.000 0.483 532 P HA -0.142 nan 4.420 nan 0.000 0.222 532 P C 1.167 178.581 177.300 0.190 0.000 1.147 532 P CA 0.727 63.894 63.100 0.111 0.000 0.790 532 P CB 0.024 31.793 31.700 0.115 0.000 0.780 533 S N -0.647 115.125 115.700 0.120 0.000 2.474 533 S HA -0.046 4.428 4.470 0.007 0.000 0.235 533 S C 1.567 176.231 174.600 0.108 0.000 0.997 533 S CA 0.397 58.668 58.200 0.119 0.000 0.949 533 S CB -0.654 62.574 63.200 0.046 0.000 0.766 533 S HN -0.005 nan 8.310 nan 0.000 0.517 534 R N 0.761 121.308 120.500 0.078 0.000 2.466 534 R HA 0.479 4.823 4.340 0.007 0.000 0.279 534 R C -0.352 175.969 176.300 0.035 0.000 0.976 534 R CA -0.199 55.931 56.100 0.050 0.000 1.081 534 R CB -0.574 29.746 30.300 0.034 0.000 1.215 534 R HN 0.498 nan 8.270 nan 0.000 0.546 535 I N 1.296 121.884 120.570 0.030 0.000 2.336 535 I HA 0.198 4.372 4.170 0.007 0.000 0.292 535 I C -0.225 175.851 176.117 -0.067 0.000 0.991 535 I CA -0.743 60.538 61.300 -0.031 0.000 1.227 535 I CB 1.282 39.236 38.000 -0.078 0.000 1.366 535 I HN -0.134 nan 8.210 nan 0.000 0.466 536 N N 6.645 125.316 118.700 -0.048 0.000 2.504 536 N HA 0.617 5.361 4.740 0.007 0.000 0.280 536 N C -1.183 174.295 175.510 -0.054 0.000 1.052 536 N CA -0.459 52.560 53.050 -0.051 0.000 0.887 536 N CB 1.557 40.046 38.487 0.004 0.000 1.323 536 N HN 0.425 nan 8.380 nan 0.000 0.509 537 V N 0.332 120.197 119.914 -0.081 0.000 3.181 537 V HA 0.868 4.992 4.120 0.007 0.000 0.308 537 V C 0.827 176.889 176.094 -0.054 0.000 1.214 537 V CA -0.384 61.877 62.300 -0.064 0.000 1.053 537 V CB 1.110 32.889 31.823 -0.072 0.000 1.069 537 V HN 0.466 nan 8.190 nan 0.000 0.441 538 A N 0.706 123.503 122.820 -0.039 0.000 1.929 538 A HA 0.235 4.559 4.320 0.007 0.000 0.216 538 A C 0.905 178.472 177.584 -0.029 0.000 1.176 538 A CA 1.585 53.606 52.037 -0.026 0.000 0.628 538 A CB -0.629 18.361 19.000 -0.016 0.000 0.816 538 A HN 1.071 nan 8.150 nan 0.000 0.444 539 N N -1.539 117.139 118.700 -0.036 0.000 2.452 539 N HA 0.439 5.183 4.740 0.007 0.000 0.277 539 N C -2.358 173.128 175.510 -0.040 0.000 1.078 539 N CA -0.559 52.471 53.050 -0.033 0.000 0.947 539 N CB 1.243 39.717 38.487 -0.022 0.000 1.655 539 N HN 0.108 nan 8.380 nan 0.000 0.490 540 L N 3.024 124.221 121.223 -0.044 0.000 2.381 540 L HA 0.899 5.243 4.340 0.007 0.000 0.274 540 L C -1.375 175.478 176.870 -0.028 0.000 0.988 540 L CA -0.251 54.563 54.840 -0.043 0.000 0.824 540 L CB 1.498 43.518 42.059 -0.066 0.000 1.263 540 L HN 0.699 nan 8.230 nan 0.000 0.410 541 A N 3.609 126.416 122.820 -0.021 0.000 2.547 541 A HA 0.794 5.118 4.320 0.007 0.000 0.297 541 A C -1.555 176.022 177.584 -0.012 0.000 1.056 541 A CA -0.648 51.380 52.037 -0.015 0.000 0.688 541 A CB 1.473 20.465 19.000 -0.014 0.000 1.282 541 A HN 0.483 nan 8.150 nan 0.000 0.400 542 E N 2.171 122.364 120.200 -0.011 0.000 2.376 542 E HA 0.226 4.580 4.350 0.007 0.000 0.236 542 E C -0.187 176.408 176.600 -0.008 0.000 0.962 542 E CA -0.477 55.918 56.400 -0.009 0.000 0.768 542 E CB 0.999 30.694 29.700 -0.008 0.000 1.236 542 E HN 0.656 nan 8.360 nan 0.000 0.431 543 E N 0.807 121.002 120.200 -0.008 0.000 2.216 543 E HA -0.024 4.330 4.350 0.007 0.000 0.192 543 E C 1.019 177.616 176.600 -0.006 0.000 0.988 543 E CA 0.585 56.980 56.400 -0.007 0.000 0.834 543 E CB 0.378 30.074 29.700 -0.007 0.000 0.772 543 E HN 0.448 nan 8.360 nan 0.000 0.479 544 G N 0.962 109.758 108.800 -0.006 0.000 4.331 544 G HA2 0.345 4.309 3.960 0.007 0.000 0.299 544 G HA3 0.345 4.309 3.960 0.007 0.000 0.299 544 G C 0.247 175.144 174.900 -0.004 0.000 1.158 544 G CA -0.349 44.748 45.100 -0.005 0.000 0.916 544 G HN -0.053 nan 8.290 nan 0.000 0.553 545 L N 0.399 121.619 121.223 -0.005 0.000 2.453 545 L HA 0.551 4.895 4.340 0.007 0.000 0.261 545 L C 1.429 178.297 176.870 -0.004 0.000 1.179 545 L CA -0.527 54.310 54.840 -0.004 0.000 0.813 545 L CB 0.838 42.894 42.059 -0.005 0.000 1.110 545 L HN 0.217 nan 8.230 nan 0.000 0.466 546 G N 0.314 109.112 108.800 -0.003 0.000 2.574 546 G HA2 0.130 4.094 3.960 0.007 0.000 0.248 546 G HA3 0.130 4.094 3.960 0.007 0.000 0.248 546 G C -0.120 174.778 174.900 -0.004 0.000 1.422 546 G CA -0.760 44.339 45.100 -0.003 0.000 1.051 546 G HN 0.628 nan 8.290 nan 0.000 0.560 547 N N -0.283 118.415 118.700 -0.003 0.000 2.407 547 N HA 0.094 4.838 4.740 0.007 0.000 0.250 547 N C -0.404 175.104 175.510 -0.004 0.000 1.236 547 N CA 0.597 53.645 53.050 -0.004 0.000 0.879 547 N CB 1.118 39.604 38.487 -0.003 0.000 1.088 547 N HN 0.211 nan 8.380 nan 0.000 0.450 548 I N 1.054 121.621 120.570 -0.006 0.000 2.646 548 I HA 0.386 4.560 4.170 0.007 0.000 0.299 548 I C 0.319 176.432 176.117 -0.008 0.000 1.036 548 I CA -0.753 60.543 61.300 -0.006 0.000 1.074 548 I CB 2.168 40.162 38.000 -0.011 0.000 1.258 548 I HN 0.263 nan 8.210 nan 0.000 0.430 549 R N 4.270 124.768 120.500 -0.004 0.000 2.575 549 R HA 0.769 5.113 4.340 0.007 0.000 0.293 549 R C -1.454 174.844 176.300 -0.003 0.000 0.983 549 R CA -0.586 55.510 56.100 -0.007 0.000 0.887 549 R CB 1.869 32.168 30.300 -0.001 0.000 1.184 549 R HN 0.730 nan 8.270 nan 0.000 0.445 550 A N 4.712 127.522 122.820 -0.017 0.000 2.260 550 A HA 0.361 4.685 4.320 0.007 0.000 0.312 550 A C -0.827 176.744 177.584 -0.021 0.000 1.321 550 A CA -0.747 51.281 52.037 -0.014 0.000 0.928 550 A CB 0.383 19.359 19.000 -0.039 0.000 1.158 550 A HN 0.805 nan 8.150 nan 0.000 0.542 551 N N 1.852 120.561 118.700 0.015 0.000 2.437 551 N HA 0.261 5.005 4.740 0.007 0.000 0.259 551 N C -0.926 174.569 175.510 -0.026 0.000 0.983 551 N CA -0.012 53.021 53.050 -0.028 0.000 0.937 551 N CB 1.827 40.369 38.487 0.092 0.000 1.122 551 N HN 0.499 nan 8.380 nan 0.000 0.499 552 S N 2.650 118.238 115.700 -0.188 0.000 2.449 552 S HA 0.628 5.102 4.470 0.007 0.000 0.310 552 S C -1.116 173.316 174.600 -0.280 0.000 1.096 552 S CA -0.569 57.594 58.200 -0.062 0.000 1.095 552 S CB 0.142 63.340 63.200 -0.004 0.000 1.007 552 S HN 0.306 nan 8.310 nan 0.000 0.474 553 F N 2.169 122.194 119.950 0.126 0.000 2.520 553 F HA 0.631 5.162 4.527 0.007 0.000 0.322 553 F C 1.307 177.100 175.800 -0.012 0.000 1.103 553 F CA -0.135 57.898 58.000 0.054 0.000 0.926 553 F CB 1.967 40.982 39.000 0.024 0.000 1.154 553 F HN 0.820 nan 8.300 nan 0.000 0.453 554 G N 1.251 110.082 108.800 0.053 0.000 2.148 554 G HA2 -0.290 3.674 3.960 0.007 0.000 0.254 554 G HA3 -0.290 3.674 3.960 0.007 0.000 0.254 554 G C -0.771 173.857 174.900 -0.453 0.000 0.981 554 G CA -0.104 44.874 45.100 -0.203 0.000 0.670 554 G HN 0.556 nan 8.290 nan 0.000 0.528 555 Y N -1.093 119.228 120.300 0.034 0.000 2.581 555 Y HA 0.557 5.111 4.550 0.007 0.000 0.345 555 Y C 0.369 176.267 175.900 -0.003 0.000 1.036 555 Y CA -1.206 56.905 58.100 0.019 0.000 1.042 555 Y CB 1.323 39.795 38.460 0.020 0.000 1.289 555 Y HN -0.059 nan 8.280 nan 0.000 0.471 556 D N 0.402 120.916 120.400 0.189 0.000 2.319 556 D HA 0.100 4.744 4.640 0.007 0.000 0.230 556 D C -0.276 176.065 176.300 0.069 0.000 1.094 556 D CA 0.454 54.515 54.000 0.101 0.000 0.856 556 D CB 0.135 40.992 40.800 0.095 0.000 0.915 556 D HN 0.412 nan 8.370 nan 0.000 0.517 557 S N -1.201 114.532 115.700 0.054 0.000 2.607 557 S HA 0.815 5.289 4.470 0.007 0.000 0.273 557 S C -0.873 173.674 174.600 -0.088 0.000 1.148 557 S CA -1.034 57.104 58.200 -0.103 0.000 0.833 557 S CB 2.495 65.543 63.200 -0.253 0.000 1.130 557 S HN -0.006 nan 8.310 nan 0.000 0.470 558 A N 0.331 123.065 122.820 -0.143 0.000 2.380 558 A HA 1.011 5.335 4.320 0.007 0.000 0.315 558 A C -0.323 177.197 177.584 -0.106 0.000 1.101 558 A CA -0.619 51.354 52.037 -0.106 0.000 0.771 558 A CB 1.353 20.291 19.000 -0.104 0.000 1.287 558 A HN 2.031 nan 8.150 nan 0.000 0.436 559 A N 1.097 123.842 122.820 -0.125 0.000 2.455 559 A HA 0.723 5.047 4.320 0.007 0.000 0.300 559 A C -1.149 176.306 177.584 -0.215 0.000 1.040 559 A CA -0.308 51.593 52.037 -0.228 0.000 0.697 559 A CB 0.897 19.758 19.000 -0.232 0.000 1.265 559 A HN 0.743 nan 8.150 nan 0.000 0.407 560 I N 2.508 122.918 120.570 -0.267 0.000 2.420 560 I HA 0.289 4.463 4.170 0.007 0.000 0.282 560 I C -0.191 175.782 176.117 -0.240 0.000 1.019 560 I CA -0.294 60.890 61.300 -0.194 0.000 1.130 560 I CB 1.600 39.517 38.000 -0.138 0.000 1.262 560 I HN 0.585 nan 8.210 nan 0.000 0.454 561 K N 5.982 126.263 120.400 -0.199 0.000 2.118 561 K HA 0.767 5.091 4.320 0.007 0.000 0.254 561 K C -1.133 175.401 176.600 -0.112 0.000 0.961 561 K CA -0.850 55.324 56.287 -0.188 0.000 0.876 561 K CB 2.182 34.583 32.500 -0.165 0.000 1.077 561 K HN 0.304 nan 8.250 nan 0.000 0.440 562 L N 1.530 122.695 121.223 -0.097 0.000 2.365 562 L HA 0.525 4.869 4.340 0.007 0.000 0.273 562 L C -0.435 176.405 176.870 -0.050 0.000 1.000 562 L CA -0.487 54.319 54.840 -0.058 0.000 0.819 562 L CB 1.770 43.798 42.059 -0.053 0.000 1.284 562 L HN 0.485 nan 8.230 nan 0.000 0.418 563 R N 3.180 123.665 120.500 -0.024 0.000 2.514 563 R HA 0.621 4.965 4.340 0.007 0.000 0.296 563 R C -1.464 174.835 176.300 -0.002 0.000 1.012 563 R CA -0.491 55.576 56.100 -0.055 0.000 0.897 563 R CB 1.166 31.404 30.300 -0.102 0.000 1.184 563 R HN 0.645 nan 8.270 nan 0.000 0.440 564 I N 5.308 125.855 120.570 -0.038 0.000 2.287 564 I HA 0.140 4.314 4.170 0.007 0.000 0.290 564 I C 1.316 177.426 176.117 -0.011 0.000 1.069 564 I CA -0.548 60.760 61.300 0.014 0.000 1.237 564 I CB 1.077 39.075 38.000 -0.003 0.000 1.418 564 I HN 0.665 nan 8.210 nan 0.000 0.481 565 H N 4.744 123.809 119.070 -0.009 0.000 2.456 565 H HA -0.136 4.425 4.556 0.007 0.000 0.296 565 H C 2.017 177.343 175.328 -0.003 0.000 1.079 565 H CA 1.214 57.259 56.048 -0.005 0.000 1.322 565 H CB 0.401 30.161 29.762 -0.003 0.000 1.388 565 H HN 0.570 nan 8.280 nan 0.000 0.538 566 K N 0.896 121.351 120.400 0.092 0.000 2.097 566 K HA -0.153 4.171 4.320 0.007 0.000 0.206 566 K C 2.167 178.776 176.600 0.016 0.000 1.049 566 K CA 0.893 57.208 56.287 0.046 0.000 0.933 566 K CB -0.010 32.511 32.500 0.035 0.000 0.717 566 K HN 0.075 nan 8.250 nan 0.000 0.442 567 L N -0.278 120.943 121.223 -0.003 0.000 2.049 567 L HA 0.065 4.409 4.340 0.007 0.000 0.203 567 L C 0.345 177.193 176.870 -0.037 0.000 1.074 567 L CA 1.367 56.194 54.840 -0.021 0.000 0.749 567 L CB 0.201 42.242 42.059 -0.030 0.000 0.907 567 L HN 0.107 nan 8.230 nan 0.000 0.439 568 S N -1.953 113.704 115.700 -0.072 0.000 2.563 568 S HA 0.294 4.768 4.470 0.007 0.000 0.279 568 S C 0.152 174.631 174.600 -0.201 0.000 1.155 568 S CA -0.737 57.406 58.200 -0.095 0.000 0.928 568 S CB 1.048 64.197 63.200 -0.085 0.000 1.107 568 S HN 0.247 nan 8.310 nan 0.000 0.462 569 K N 1.625 121.930 120.400 -0.158 0.000 2.418 569 K HA 0.035 4.359 4.320 0.007 0.000 0.195 569 K C 1.437 177.920 176.600 -0.194 0.000 1.035 569 K CA 1.318 57.464 56.287 -0.235 0.000 1.003 569 K CB 0.040 32.558 32.500 0.030 0.000 0.793 569 K HN 0.783 nan 8.250 nan 0.000 0.494 570 T N -2.196 112.286 114.554 -0.120 0.000 2.971 570 T HA 0.259 4.613 4.350 0.007 0.000 0.252 570 T C 0.513 175.172 174.700 -0.069 0.000 1.022 570 T CA -0.296 61.763 62.100 -0.069 0.000 0.980 570 T CB 0.179 69.027 68.868 -0.034 0.000 1.044 570 T HN -0.110 nan 8.240 nan 0.000 0.501 571 L N 2.203 123.371 121.223 -0.091 0.000 2.362 571 L HA 0.534 4.878 4.340 0.007 0.000 0.275 571 L C -0.956 175.862 176.870 -0.086 0.000 0.998 571 L CA -1.160 53.639 54.840 -0.067 0.000 0.820 571 L CB 1.876 43.905 42.059 -0.050 0.000 1.270 571 L HN 0.035 nan 8.230 nan 0.000 0.415 572 D N 0.966 121.328 120.400 -0.063 0.000 2.424 572 D HA 0.043 4.687 4.640 0.007 0.000 0.244 572 D C 0.937 177.205 176.300 -0.054 0.000 1.134 572 D CA 0.174 54.135 54.000 -0.065 0.000 0.881 572 D CB 1.757 42.524 40.800 -0.055 0.000 1.191 572 D HN 0.630 nan 8.370 nan 0.000 0.445 573 S N 0.924 116.589 115.700 -0.059 0.000 2.503 573 S HA 0.282 4.756 4.470 0.007 0.000 0.217 573 S C 0.874 175.449 174.600 -0.041 0.000 0.999 573 S CA 0.035 58.206 58.200 -0.048 0.000 0.914 573 S CB 0.658 63.830 63.200 -0.047 0.000 0.782 573 S HN 0.601 nan 8.310 nan 0.000 0.520 574 G N -0.436 108.333 108.800 -0.052 0.000 2.601 574 G HA2 0.677 4.641 3.960 0.007 0.000 0.291 574 G HA3 0.677 4.641 3.960 0.007 0.000 0.291 574 G C -1.743 173.095 174.900 -0.104 0.000 1.456 574 G CA -0.271 44.796 45.100 -0.055 0.000 0.804 574 G HN 0.829 nan 8.290 nan 0.000 0.499 575 A N -0.662 122.079 122.820 -0.132 0.000 2.604 575 A HA 0.767 5.091 4.320 0.007 0.000 0.295 575 A C -2.011 175.419 177.584 -0.257 0.000 1.067 575 A CA -0.606 51.252 52.037 -0.299 0.000 0.683 575 A CB 1.954 20.590 19.000 -0.608 0.000 1.281 575 A HN 1.913 nan 8.150 nan 0.000 0.407 576 L N 1.558 122.589 121.223 -0.319 0.000 2.294 576 L HA 0.767 5.111 4.340 0.007 0.000 0.283 576 L C -1.755 174.929 176.870 -0.309 0.000 1.015 576 L CA -0.287 54.428 54.840 -0.208 0.000 0.831 576 L CB 0.317 42.297 42.059 -0.132 0.000 1.217 576 L HN 0.598 nan 8.230 nan 0.000 0.420 577 Y N 2.219 122.446 120.300 -0.122 0.000 2.528 577 Y HA 0.686 5.240 4.550 0.007 0.000 0.335 577 Y C 0.342 176.052 175.900 -0.316 0.000 1.093 577 Y CA -0.452 57.481 58.100 -0.279 0.000 1.134 577 Y CB 2.259 40.482 38.460 -0.396 0.000 1.253 577 Y HN 0.580 nan 8.280 nan 0.000 0.478 578 S N 1.942 117.502 115.700 -0.235 0.000 2.519 578 S HA 0.495 4.969 4.470 0.007 0.000 0.309 578 S C -1.606 172.708 174.600 -0.475 0.000 1.100 578 S CA -0.600 57.435 58.200 -0.274 0.000 1.059 578 S CB 0.185 63.298 63.200 -0.146 0.000 1.008 578 S HN 0.653 nan 8.310 nan 0.000 0.478 579 H N 3.734 122.573 119.070 -0.386 0.000 2.538 579 H HA 0.418 4.978 4.556 0.007 0.000 0.353 579 H C -0.100 175.098 175.328 -0.216 0.000 1.109 579 H CA -0.581 55.222 56.048 -0.408 0.000 1.192 579 H CB 1.345 30.604 29.762 -0.838 0.000 1.555 579 H HN 0.563 nan 8.280 nan 0.000 0.518 580 I N 2.697 123.292 120.570 0.040 0.000 2.710 580 I HA -0.138 4.036 4.170 0.007 0.000 0.286 580 I C 0.499 176.695 176.117 0.131 0.000 1.181 580 I CA 0.317 61.655 61.300 0.064 0.000 1.430 580 I CB 0.128 38.156 38.000 0.047 0.000 1.367 580 I HN 0.338 nan 8.210 nan 0.000 0.577 581 N N 5.512 124.284 118.700 0.120 0.000 2.422 581 N HA 0.284 5.028 4.740 0.007 0.000 0.264 581 N C 0.571 176.105 175.510 0.040 0.000 1.063 581 N CA 0.591 53.698 53.050 0.094 0.000 0.959 581 N CB 1.534 40.061 38.487 0.066 0.000 1.087 581 N HN 0.938 nan 8.380 nan 0.000 0.483 582 G N 1.992 110.805 108.800 0.022 0.000 2.582 582 G HA2 -0.268 3.696 3.960 0.007 0.000 0.288 582 G HA3 -0.268 3.696 3.960 0.007 0.000 0.288 582 G C 0.388 175.298 174.900 0.017 0.000 1.247 582 G CA -0.025 45.081 45.100 0.009 0.000 0.972 582 G HN 0.775 nan 8.290 nan 0.000 0.557 583 G N -1.002 107.804 108.800 0.010 0.000 2.606 583 G HA2 0.609 4.573 3.960 0.007 0.000 0.252 583 G HA3 0.609 4.573 3.960 0.007 0.000 0.252 583 G C 1.281 176.188 174.900 0.012 0.000 1.206 583 G CA 1.027 46.133 45.100 0.010 0.000 0.861 583 G HN 1.934 nan 8.290 nan 0.000 0.561 584 A N -0.016 122.810 122.820 0.010 0.000 2.178 584 A HA 0.184 4.508 4.320 0.007 0.000 0.218 584 A C 2.044 179.631 177.584 0.004 0.000 1.157 584 A CA 1.666 53.708 52.037 0.007 0.000 0.689 584 A CB -0.120 18.884 19.000 0.006 0.000 0.787 584 A HN 1.113 nan 8.150 nan 0.000 0.465 585 G N -0.611 108.192 108.800 0.005 0.000 3.502 585 G HA2 0.247 4.211 3.960 0.007 0.000 0.267 585 G HA3 0.247 4.211 3.960 0.007 0.000 0.267 585 G C 1.216 176.118 174.900 0.004 0.000 1.090 585 G CA 0.842 45.944 45.100 0.003 0.000 0.795 585 G HN 0.632 nan 8.290 nan 0.000 0.535 586 S N -0.431 115.273 115.700 0.006 0.000 2.453 586 S HA 0.225 4.699 4.470 0.007 0.000 0.231 586 S C 2.091 176.696 174.600 0.007 0.000 1.005 586 S CA 1.064 59.268 58.200 0.007 0.000 0.949 586 S CB -0.258 62.948 63.200 0.010 0.000 0.774 586 S HN 1.372 nan 8.310 nan 0.000 0.510 587 G N 0.446 109.250 108.800 0.007 0.000 2.187 587 G HA2 -0.251 3.713 3.960 0.007 0.000 0.261 587 G HA3 -0.251 3.713 3.960 0.007 0.000 0.261 587 G C 0.024 174.931 174.900 0.012 0.000 1.000 587 G CA 0.573 45.677 45.100 0.006 0.000 0.718 587 G HN 1.131 nan 8.290 nan 0.000 0.519 588 S N -1.039 114.672 115.700 0.019 0.000 2.541 588 S HA 0.931 5.405 4.470 0.007 0.000 0.280 588 S C -0.147 174.483 174.600 0.050 0.000 1.112 588 S CA 0.720 58.940 58.200 0.032 0.000 0.925 588 S CB 1.828 65.046 63.200 0.030 0.000 1.067 588 S HN 1.900 nan 8.310 nan 0.000 0.479 589 A N 2.441 125.302 122.820 0.068 0.000 2.566 589 A HA 0.837 5.161 4.320 0.007 0.000 0.292 589 A C -1.707 175.982 177.584 0.174 0.000 1.112 589 A CA -0.758 51.333 52.037 0.090 0.000 0.707 589 A CB 1.053 20.064 19.000 0.018 0.000 1.302 589 A HN 1.344 nan 8.150 nan 0.000 0.409 590 Y N -0.856 119.502 120.300 0.096 0.000 2.429 590 Y HA 0.808 5.362 4.550 0.007 0.000 0.342 590 Y C -0.227 175.762 175.900 0.148 0.000 1.004 590 Y CA -0.793 57.379 58.100 0.120 0.000 1.075 590 Y CB 1.396 39.949 38.460 0.155 0.000 1.214 590 Y HN 0.447 nan 8.280 nan 0.000 0.455 591 T N 4.397 119.077 114.554 0.208 0.000 2.867 591 T HA 0.372 4.726 4.350 0.007 0.000 0.282 591 T C -1.135 173.698 174.700 0.221 0.000 1.000 591 T CA -0.662 61.510 62.100 0.120 0.000 1.042 591 T CB 1.197 70.114 68.868 0.081 0.000 0.973 591 T HN 0.752 nan 8.240 nan 0.000 0.465 592 Q N 2.315 122.232 119.800 0.196 0.000 2.305 592 Q HA 0.604 4.948 4.340 0.007 0.000 0.271 592 Q C -1.998 174.109 176.000 0.179 0.000 1.046 592 Q CA -0.855 55.100 55.803 0.255 0.000 0.798 592 Q CB 1.614 30.582 28.738 0.384 0.000 1.286 592 Q HN 0.434 nan 8.270 nan 0.000 0.435 593 L N 3.603 124.900 121.223 0.124 0.000 2.305 593 L HA 0.612 4.956 4.340 0.007 0.000 0.284 593 L C -0.702 176.207 176.870 0.066 0.000 1.013 593 L CA 0.093 54.971 54.840 0.064 0.000 0.819 593 L CB 1.794 43.873 42.059 0.033 0.000 1.227 593 L HN 0.792 nan 8.230 nan 0.000 0.417 594 T N 2.021 116.609 114.554 0.058 0.000 2.930 594 T HA 0.983 5.337 4.350 0.007 0.000 0.290 594 T C -0.656 174.052 174.700 0.013 0.000 1.052 594 T CA -0.369 61.766 62.100 0.059 0.000 1.017 594 T CB 1.951 70.900 68.868 0.136 0.000 1.137 594 T HN 0.865 nan 8.240 nan 0.000 0.511 595 A N 1.627 124.449 122.820 0.004 0.000 2.515 595 A HA 0.729 5.053 4.320 0.007 0.000 0.298 595 A C -0.732 176.842 177.584 -0.018 0.000 1.059 595 A CA -0.981 51.046 52.037 -0.017 0.000 0.698 595 A CB 1.214 20.196 19.000 -0.031 0.000 1.289 595 A HN 1.122 nan 8.150 nan 0.000 0.404 596 I N 1.322 121.878 120.570 -0.024 0.000 2.575 596 I HA 0.497 4.671 4.170 0.007 0.000 0.285 596 I C 0.222 176.318 176.117 -0.035 0.000 1.085 596 I CA 0.465 61.750 61.300 -0.025 0.000 1.403 596 I CB 1.081 39.065 38.000 -0.027 0.000 1.409 596 I HN 0.608 nan 8.210 nan 0.000 0.557 597 S N 4.185 119.865 115.700 -0.034 0.000 2.536 597 S HA 0.566 5.040 4.470 0.007 0.000 0.271 597 S C 0.097 174.677 174.600 -0.032 0.000 1.134 597 S CA 0.100 58.275 58.200 -0.040 0.000 0.897 597 S CB 1.390 64.560 63.200 -0.051 0.000 1.094 597 S HN 1.247 nan 8.310 nan 0.000 0.473 598 G N 2.446 111.228 108.800 -0.029 0.000 2.283 598 G HA2 -0.244 3.720 3.960 0.007 0.000 0.280 598 G HA3 -0.244 3.720 3.960 0.007 0.000 0.280 598 G C 0.520 175.408 174.900 -0.020 0.000 1.029 598 G CA 0.809 45.895 45.100 -0.022 0.000 0.840 598 G HN 1.787 nan 8.290 nan 0.000 0.505 599 S N -2.425 113.263 115.700 -0.021 0.000 3.476 599 S HA -0.221 4.253 4.470 0.007 0.000 0.309 599 S C 0.805 175.395 174.600 -0.018 0.000 1.222 599 S CA 1.514 59.702 58.200 -0.020 0.000 0.922 599 S CB -1.358 61.832 63.200 -0.017 0.000 1.023 599 S HN 1.497 nan 8.310 nan 0.000 0.591 600 T N 2.941 117.484 114.554 -0.018 0.000 2.874 600 T HA 0.439 4.793 4.350 0.007 0.000 0.321 600 T C -2.464 172.230 174.700 -0.010 0.000 1.075 600 T CA -1.262 60.830 62.100 -0.015 0.000 0.966 600 T CB 1.345 70.201 68.868 -0.018 0.000 1.001 600 T HN -0.057 nan 8.240 nan 0.000 0.476 601 P HA 0.111 nan 4.420 nan 0.000 0.267 601 P C 0.143 177.460 177.300 0.029 0.000 1.200 601 P CA 0.291 63.398 63.100 0.013 0.000 0.772 601 P CB 0.289 32.003 31.700 0.022 0.000 0.855 602 D N 0.257 120.686 120.400 0.048 0.000 2.945 602 D HA -0.227 4.417 4.640 0.007 0.000 0.225 602 D C 1.091 177.403 176.300 0.020 0.000 1.158 602 D CA 1.317 55.360 54.000 0.072 0.000 0.805 602 D CB -1.512 39.365 40.800 0.128 0.000 1.098 602 D HN 0.461 nan 8.370 nan 0.000 0.426 603 A N -0.579 122.238 122.820 -0.005 0.000 1.933 603 A HA 0.107 4.431 4.320 0.007 0.000 0.218 603 A C 1.182 178.739 177.584 -0.045 0.000 1.175 603 A CA 1.192 53.211 52.037 -0.030 0.000 0.628 603 A CB 0.523 19.502 19.000 -0.035 0.000 0.814 603 A HN 0.206 nan 8.150 nan 0.000 0.444 604 V N 0.430 120.322 119.914 -0.037 0.000 2.540 604 V HA 0.604 4.728 4.120 0.007 0.000 0.302 604 V C -0.387 175.690 176.094 -0.027 0.000 1.035 604 V CA 0.065 62.334 62.300 -0.052 0.000 0.873 604 V CB 1.506 33.292 31.823 -0.060 0.000 0.992 604 V HN 0.580 nan 8.190 nan 0.000 0.428 605 S N 4.454 120.134 115.700 -0.033 0.000 2.550 605 S HA 0.778 5.252 4.470 0.007 0.000 0.270 605 S C -1.359 173.238 174.600 -0.006 0.000 1.145 605 S CA -0.747 57.454 58.200 0.002 0.000 0.852 605 S CB 1.877 65.101 63.200 0.040 0.000 1.119 605 S HN 0.786 nan 8.310 nan 0.000 0.465 606 L N 1.383 122.620 121.223 0.023 0.000 2.317 606 L HA 0.774 5.118 4.340 0.007 0.000 0.281 606 L C -1.073 175.840 176.870 0.072 0.000 1.024 606 L CA -0.467 54.391 54.840 0.029 0.000 0.810 606 L CB 1.354 43.428 42.059 0.025 0.000 1.240 606 L HN 0.858 nan 8.230 nan 0.000 0.427 607 K N 3.310 123.752 120.400 0.070 0.000 2.328 607 K HA 0.713 5.037 4.320 0.007 0.000 0.246 607 K C -1.547 175.130 176.600 0.127 0.000 0.955 607 K CA -0.609 55.761 56.287 0.138 0.000 0.817 607 K CB 2.582 35.129 32.500 0.078 0.000 1.208 607 K HN 0.321 nan 8.250 nan 0.000 0.432 608 V N 3.005 123.029 119.914 0.184 0.000 2.443 608 V HA 0.267 4.391 4.120 0.007 0.000 0.293 608 V C -0.167 176.038 176.094 0.185 0.000 1.021 608 V CA -0.703 61.683 62.300 0.143 0.000 0.848 608 V CB 1.126 33.016 31.823 0.111 0.000 0.998 608 V HN 0.925 nan 8.190 nan 0.000 0.424 609 N N 2.639 121.420 118.700 0.135 0.000 2.818 609 N HA -0.220 4.524 4.740 0.007 0.000 0.250 609 N C 0.235 175.821 175.510 0.127 0.000 1.108 609 N CA 0.952 54.075 53.050 0.122 0.000 0.745 609 N CB -1.430 37.131 38.487 0.124 0.000 1.104 609 N HN 0.970 nan 8.380 nan 0.000 0.557 610 H N 2.121 121.150 119.070 -0.069 0.000 3.034 610 H HA 0.000 4.560 4.556 0.007 0.000 0.324 610 H C 0.427 175.644 175.328 -0.184 0.000 1.015 610 H CA 1.334 57.162 56.048 -0.366 0.000 1.429 610 H CB 0.453 29.874 29.762 -0.568 0.000 1.429 610 H HN 0.188 nan 8.280 nan 0.000 0.585 611 K N 3.475 123.477 120.400 -0.662 0.000 3.088 611 K HA -0.260 4.064 4.320 0.007 0.000 0.273 611 K C 0.229 176.730 176.600 -0.165 0.000 1.111 611 K CA 1.245 57.279 56.287 -0.423 0.000 0.803 611 K CB -1.279 30.937 32.500 -0.474 0.000 1.226 611 K HN 0.971 nan 8.250 nan 0.000 0.485 612 D N -1.257 119.096 120.400 -0.080 0.000 2.911 612 D HA -0.223 4.421 4.640 0.007 0.000 0.227 612 D C 1.017 177.308 176.300 -0.016 0.000 1.164 612 D CA 1.353 55.341 54.000 -0.019 0.000 0.782 612 D CB -1.328 39.463 40.800 -0.015 0.000 1.094 612 D HN 0.595 nan 8.370 nan 0.000 0.425 613 C N -1.055 118.233 119.300 -0.021 0.000 2.500 613 C HA 0.219 4.683 4.460 0.007 0.000 0.273 613 C C 1.512 176.511 174.990 0.014 0.000 1.428 613 C CA 0.394 59.409 59.018 -0.006 0.000 1.766 613 C CB -0.199 27.540 27.740 -0.002 0.000 1.817 613 C HN 0.469 nan 8.230 nan 0.000 0.543 614 R N 0.128 120.644 120.500 0.026 0.000 3.951 614 R HA -0.117 4.227 4.340 0.007 0.000 0.352 614 R C 0.330 176.653 176.300 0.038 0.000 1.178 614 R CA 1.140 57.259 56.100 0.033 0.000 0.949 614 R CB -2.796 27.519 30.300 0.024 0.000 1.452 614 R HN 0.857 nan 8.270 nan 0.000 0.540 615 G N -0.806 108.019 108.800 0.043 0.000 2.569 615 G HA2 0.772 4.736 3.960 0.007 0.000 0.300 615 G HA3 0.772 4.736 3.960 0.007 0.000 0.300 615 G C -1.024 173.909 174.900 0.055 0.000 1.269 615 G CA -0.096 45.031 45.100 0.046 0.000 0.959 615 G HN 0.346 nan 8.290 nan 0.000 0.478 616 A N 0.193 123.046 122.820 0.055 0.000 2.289 616 A HA 0.627 4.951 4.320 0.007 0.000 0.298 616 A C 0.096 177.710 177.584 0.051 0.000 1.208 616 A CA -0.460 51.611 52.037 0.057 0.000 0.845 616 A CB 0.657 19.691 19.000 0.057 0.000 1.125 616 A HN 0.651 nan 8.150 nan 0.000 0.517 617 E N 3.167 123.390 120.200 0.038 0.000 2.167 617 E HA 0.409 4.763 4.350 0.007 0.000 0.284 617 E C -0.981 175.632 176.600 0.023 0.000 1.016 617 E CA -0.449 55.962 56.400 0.018 0.000 0.817 617 E CB 0.462 30.139 29.700 -0.038 0.000 1.080 617 E HN 0.507 nan 8.360 nan 0.000 0.397 618 I N 6.989 127.589 120.570 0.051 0.000 2.389 618 I HA 0.305 4.479 4.170 0.007 0.000 0.288 618 I C -2.035 174.125 176.117 0.072 0.000 0.999 618 I CA -2.552 58.787 61.300 0.065 0.000 1.129 618 I CB 0.960 39.022 38.000 0.103 0.000 1.288 618 I HN 0.518 nan 8.210 nan 0.000 0.444 619 P HA 0.344 nan 4.420 nan 0.000 0.275 619 P C -0.995 176.334 177.300 0.049 0.000 1.227 619 P CA 0.003 63.060 63.100 -0.072 0.000 0.781 619 P CB 0.562 32.208 31.700 -0.090 0.000 0.906 620 F N 0.220 120.193 119.950 0.038 0.000 2.561 620 F HA 0.562 5.093 4.527 0.007 0.000 0.321 620 F C -0.464 175.409 175.800 0.122 0.000 1.065 620 F CA -1.854 56.209 58.000 0.103 0.000 0.934 620 F CB 0.422 39.511 39.000 0.149 0.000 1.215 620 F HN -0.019 nan 8.300 nan 0.000 0.471 621 V N 3.295 123.474 119.914 0.442 0.000 2.540 621 V HA 0.079 4.203 4.120 0.007 0.000 0.297 621 V C -1.308 175.081 176.094 0.492 0.000 1.024 621 V CA -0.837 61.681 62.300 0.363 0.000 1.105 621 V CB 0.501 32.577 31.823 0.420 0.000 0.938 621 V HN 0.743 nan 8.190 nan 0.000 0.482 622 P HA 0.034 nan 4.420 nan 0.000 0.242 622 P C -0.255 177.302 177.300 0.428 0.000 1.197 622 P CA 0.652 63.937 63.100 0.310 0.000 0.765 622 P CB 0.186 31.940 31.700 0.090 0.000 0.936 623 D N -1.617 119.028 120.400 0.409 0.000 2.921 623 D HA 0.150 4.794 4.640 0.007 0.000 0.329 623 D C -0.349 176.126 176.300 0.291 0.000 1.293 623 D CA -1.008 53.198 54.000 0.343 0.000 0.964 623 D CB -0.098 40.835 40.800 0.221 0.000 1.435 623 D HN -0.352 nan 8.370 nan 0.000 0.548 624 I N 0.962 121.611 120.570 0.133 0.000 2.587 624 I HA 0.367 4.541 4.170 0.007 0.000 0.284 624 I C 0.839 176.742 176.117 -0.357 0.000 1.134 624 I CA -0.518 60.711 61.300 -0.119 0.000 1.410 624 I CB -0.623 37.322 38.000 -0.093 0.000 1.392 624 I HN 0.574 nan 8.210 nan 0.000 0.545 625 A N 6.057 128.385 122.820 -0.819 0.000 2.409 625 A HA 0.396 4.720 4.320 0.007 0.000 0.262 625 A C 0.694 177.849 177.584 -0.715 0.000 1.113 625 A CA -0.293 51.422 52.037 -0.537 0.000 0.790 625 A CB 0.089 18.914 19.000 -0.292 0.000 1.046 625 A HN 0.741 nan 8.150 nan 0.000 0.496 626 S N 1.628 116.631 115.700 -1.162 0.000 2.585 626 S HA 0.081 4.555 4.470 0.007 0.000 0.273 626 S C 0.689 174.965 174.600 -0.540 0.000 1.339 626 S CA -0.394 57.286 58.200 -0.866 0.000 1.028 626 S CB 0.647 63.223 63.200 -1.040 0.000 0.906 626 S HN 0.746 nan 8.310 nan 0.000 0.528 627 D N 2.014 122.242 120.400 -0.286 0.000 2.133 627 D HA -0.158 4.486 4.640 0.007 0.000 0.195 627 D C 1.571 177.838 176.300 -0.055 0.000 0.997 627 D CA 1.468 55.392 54.000 -0.127 0.000 0.840 627 D CB -0.297 40.454 40.800 -0.082 0.000 0.947 627 D HN 0.739 nan 8.370 nan 0.000 0.452 628 D N -0.364 120.003 120.400 -0.055 0.000 2.363 628 D HA -0.146 4.498 4.640 0.007 0.000 0.220 628 D C 1.655 178.093 176.300 0.229 0.000 0.994 628 D CA 0.113 54.154 54.000 0.069 0.000 0.890 628 D CB -0.616 40.226 40.800 0.070 0.000 0.906 628 D HN 0.117 nan 8.370 nan 0.000 0.530 629 F N 0.863 120.809 119.950 -0.007 0.000 2.293 629 F HA 0.153 4.684 4.527 0.007 0.000 0.300 629 F C 1.272 177.080 175.800 0.013 0.000 1.086 629 F CA -0.342 57.659 58.000 0.001 0.000 1.375 629 F CB -0.679 38.318 39.000 -0.004 0.000 1.045 629 F HN -0.000 nan 8.300 nan 0.000 0.516 630 I N 0.126 120.822 120.570 0.209 0.000 2.365 630 I HA 0.090 4.264 4.170 0.007 0.000 0.291 630 I C 1.065 177.236 176.117 0.089 0.000 1.004 630 I CA 0.020 61.399 61.300 0.130 0.000 1.311 630 I CB 0.949 39.023 38.000 0.123 0.000 1.401 630 I HN -0.064 nan 8.210 nan 0.000 0.491 631 K N 4.137 124.574 120.400 0.062 0.000 2.108 631 K HA 0.133 4.457 4.320 0.007 0.000 0.204 631 K C -0.230 176.393 176.600 0.038 0.000 1.036 631 K CA 0.418 56.731 56.287 0.044 0.000 0.965 631 K CB 0.268 32.784 32.500 0.027 0.000 0.804 631 K HN 0.619 nan 8.250 nan 0.000 0.454 632 D N 0.570 120.991 120.400 0.035 0.000 2.269 632 D HA 0.189 4.833 4.640 0.007 0.000 0.244 632 D C -0.771 175.554 176.300 0.041 0.000 0.992 632 D CA -0.253 53.766 54.000 0.031 0.000 0.894 632 D CB 2.113 42.926 40.800 0.022 0.000 1.248 632 D HN 0.019 nan 8.370 nan 0.000 0.468 633 S N -0.033 115.690 115.700 0.038 0.000 2.584 633 S HA 0.079 4.553 4.470 0.007 0.000 0.270 633 S C 0.769 175.398 174.600 0.050 0.000 1.346 633 S CA -0.189 58.037 58.200 0.044 0.000 1.018 633 S CB 0.868 64.089 63.200 0.035 0.000 0.899 633 S HN 0.548 nan 8.310 nan 0.000 0.542 634 S N -0.144 115.593 115.700 0.061 0.000 3.682 634 S HA -0.176 4.298 4.470 0.007 0.000 0.354 634 S C -0.201 174.455 174.600 0.093 0.000 1.034 634 S CA 0.427 58.671 58.200 0.074 0.000 1.084 634 S CB -1.735 61.499 63.200 0.057 0.000 0.903 634 S HN 0.760 nan 8.310 nan 0.000 0.470 635 C N 1.209 120.573 119.300 0.107 0.000 2.994 635 C HA 0.915 5.379 4.460 0.007 0.000 0.304 635 C C -0.313 174.794 174.990 0.195 0.000 1.273 635 C CA -0.875 58.205 59.018 0.103 0.000 1.537 635 C CB 1.451 29.211 27.740 0.034 0.000 2.001 635 C HN 0.713 nan 8.230 nan 0.000 0.471 636 F N 1.022 121.009 119.950 0.062 0.000 2.588 636 F HA 0.888 5.419 4.527 0.007 0.000 0.314 636 F C -1.353 174.508 175.800 0.103 0.000 1.069 636 F CA -1.286 56.761 58.000 0.079 0.000 0.931 636 F CB 1.065 40.103 39.000 0.063 0.000 1.260 636 F HN 0.382 nan 8.300 nan 0.000 0.465 637 L N 5.518 126.904 121.223 0.271 0.000 2.372 637 L HA 0.640 4.984 4.340 0.007 0.000 0.273 637 L C -2.701 174.403 176.870 0.391 0.000 0.989 637 L CA -2.545 52.425 54.840 0.216 0.000 0.841 637 L CB 1.646 43.840 42.059 0.225 0.000 1.225 637 L HN 0.457 nan 8.230 nan 0.000 0.414 638 P HA 0.258 nan 4.420 nan 0.000 0.275 638 P C -1.774 175.784 177.300 0.430 0.000 1.227 638 P CA 0.171 63.475 63.100 0.340 0.000 0.781 638 P CB 0.693 32.583 31.700 0.317 0.000 0.906 639 Y N -0.424 120.012 120.300 0.228 0.000 2.625 639 Y HA 0.559 5.113 4.550 0.007 0.000 0.338 639 Y C -1.593 174.444 175.900 0.228 0.000 1.123 639 Y CA -1.575 56.703 58.100 0.297 0.000 1.046 639 Y CB 1.060 39.674 38.460 0.256 0.000 1.299 639 Y HN 0.433 nan 8.280 nan 0.000 0.464 640 W N 3.524 125.005 121.300 0.303 0.000 2.361 640 W HA 0.449 5.113 4.660 0.007 0.000 0.309 640 W C -1.164 175.451 176.519 0.160 0.000 1.122 640 W CA -0.467 56.935 57.345 0.095 0.000 1.208 640 W CB 1.751 31.381 29.460 0.284 0.000 1.246 640 W HN 0.890 nan 8.180 nan 0.000 0.490 641 E N 4.460 124.271 120.200 -0.648 0.000 2.121 641 E HA 0.005 4.359 4.350 0.007 0.000 0.255 641 E C 0.572 176.621 176.600 -0.919 0.000 0.906 641 E CA -0.131 55.947 56.400 -0.537 0.000 0.745 641 E CB 0.540 30.022 29.700 -0.363 0.000 1.155 641 E HN 0.558 nan 8.360 nan 0.000 0.424 642 N N 3.214 121.542 118.700 -0.620 0.000 2.309 642 N HA -0.180 4.564 4.740 0.007 0.000 0.182 642 N C 1.433 176.830 175.510 -0.189 0.000 1.018 642 N CA 1.402 54.248 53.050 -0.340 0.000 0.876 642 N CB 0.103 38.685 38.487 0.159 0.000 0.972 642 N HN 0.516 nan 8.380 nan 0.000 0.434 643 N N -1.028 117.572 118.700 -0.166 0.000 2.550 643 N HA -0.002 4.742 4.740 0.007 0.000 0.186 643 N C 0.143 175.581 175.510 -0.121 0.000 1.110 643 N CA 0.804 53.796 53.050 -0.097 0.000 0.912 643 N CB -0.125 38.325 38.487 -0.063 0.000 0.968 643 N HN 0.008 nan 8.380 nan 0.000 0.448 644 S N -1.542 114.033 115.700 -0.207 0.000 2.733 644 S HA 0.111 4.585 4.470 0.007 0.000 0.247 644 S C -0.342 174.120 174.600 -0.229 0.000 1.043 644 S CA -0.187 57.901 58.200 -0.188 0.000 1.066 644 S CB 0.266 63.354 63.200 -0.187 0.000 1.045 644 S HN 0.334 nan 8.310 nan 0.000 0.586 645 T N 2.180 116.536 114.554 -0.331 0.000 3.803 645 T HA -0.147 4.207 4.350 0.007 0.000 0.376 645 T C -0.223 174.219 174.700 -0.429 0.000 0.761 645 T CA 0.669 62.579 62.100 -0.317 0.000 1.962 645 T CB -1.715 67.162 68.868 0.015 0.000 1.780 645 T HN 0.363 nan 8.240 nan 0.000 0.771 646 S N 0.380 115.603 115.700 -0.795 0.000 2.548 646 S HA 0.697 5.171 4.470 0.007 0.000 0.286 646 S C 0.055 174.286 174.600 -0.616 0.000 1.098 646 S CA -1.010 56.881 58.200 -0.515 0.000 0.930 646 S CB 1.701 64.682 63.200 -0.366 0.000 1.070 646 S HN 0.430 nan 8.310 nan 0.000 0.480 647 L N 3.050 124.097 121.223 -0.293 0.000 2.305 647 L HA 0.477 4.821 4.340 0.007 0.000 0.281 647 L C 0.145 176.807 176.870 -0.348 0.000 1.085 647 L CA -0.485 54.192 54.840 -0.272 0.000 0.813 647 L CB 0.587 42.534 42.059 -0.188 0.000 1.157 647 L HN 0.391 nan 8.230 nan 0.000 0.436 648 K N 2.325 122.400 120.400 -0.543 0.000 2.258 648 K HA 0.812 5.136 4.320 0.007 0.000 0.236 648 K C -0.850 175.438 176.600 -0.521 0.000 1.008 648 K CA -0.777 55.113 56.287 -0.662 0.000 0.869 648 K CB 2.057 33.857 32.500 -1.167 0.000 1.171 648 K HN 0.548 nan 8.250 nan 0.000 0.447 649 A N 1.456 124.115 122.820 -0.270 0.000 2.332 649 A HA 0.418 4.742 4.320 0.007 0.000 0.300 649 A C -1.200 176.518 177.584 0.223 0.000 1.153 649 A CA -0.687 51.384 52.037 0.056 0.000 0.764 649 A CB 0.627 19.630 19.000 0.005 0.000 1.174 649 A HN 0.490 nan 8.150 nan 0.000 0.467 650 L N 4.063 125.554 121.223 0.448 0.000 2.315 650 L HA 0.518 4.862 4.340 0.007 0.000 0.283 650 L C -0.675 176.355 176.870 0.267 0.000 1.089 650 L CA 0.307 55.362 54.840 0.359 0.000 0.833 650 L CB 0.779 43.021 42.059 0.305 0.000 1.170 650 L HN 0.395 nan 8.230 nan 0.000 0.442 651 V N 5.780 125.808 119.914 0.191 0.000 2.417 651 V HA 0.372 4.496 4.120 0.007 0.000 0.291 651 V C 0.058 176.226 176.094 0.122 0.000 1.024 651 V CA -0.832 61.570 62.300 0.171 0.000 0.861 651 V CB 1.430 33.322 31.823 0.115 0.000 0.985 651 V HN 0.690 nan 8.190 nan 0.000 0.436 652 K N 5.132 125.604 120.400 0.120 0.000 2.268 652 K HA 0.389 4.713 4.320 0.007 0.000 0.276 652 K C 0.089 176.736 176.600 0.077 0.000 1.080 652 K CA -0.521 55.817 56.287 0.084 0.000 0.910 652 K CB 0.510 33.055 32.500 0.075 0.000 1.163 652 K HN 0.600 nan 8.250 nan 0.000 0.465 653 K N 3.717 124.153 120.400 0.060 0.000 2.230 653 K HA 0.034 4.358 4.320 0.007 0.000 0.253 653 K C -1.852 174.775 176.600 0.045 0.000 1.008 653 K CA -1.592 54.725 56.287 0.051 0.000 0.910 653 K CB 0.254 32.776 32.500 0.037 0.000 0.994 653 K HN 0.320 nan 8.250 nan 0.000 0.495 654 P HA -0.205 nan 4.420 nan 0.000 0.217 654 P C 0.479 177.796 177.300 0.028 0.000 1.148 654 P CA 1.445 64.565 63.100 0.034 0.000 0.828 654 P CB 0.001 31.719 31.700 0.030 0.000 0.783 655 N N -1.281 117.434 118.700 0.025 0.000 2.461 655 N HA 0.037 4.781 4.740 0.007 0.000 0.188 655 N C 1.250 176.773 175.510 0.022 0.000 1.134 655 N CA 0.962 54.025 53.050 0.021 0.000 0.878 655 N CB -1.032 37.465 38.487 0.017 0.000 0.972 655 N HN 0.208 nan 8.380 nan 0.000 0.456 656 G N -0.956 107.860 108.800 0.027 0.000 2.176 656 G HA2 -0.253 3.711 3.960 0.007 0.000 0.253 656 G HA3 -0.253 3.711 3.960 0.007 0.000 0.253 656 G C -0.342 174.575 174.900 0.028 0.000 0.979 656 G CA 0.109 45.226 45.100 0.028 0.000 0.641 656 G HN 0.408 nan 8.290 nan 0.000 0.530 657 E N 0.192 120.407 120.200 0.026 0.000 2.313 657 E HA 0.571 4.925 4.350 0.007 0.000 0.272 657 E C 0.742 177.360 176.600 0.031 0.000 1.038 657 E CA -0.449 55.966 56.400 0.024 0.000 0.863 657 E CB 1.168 30.879 29.700 0.019 0.000 1.060 657 E HN 0.409 nan 8.360 nan 0.000 0.402 658 L N 1.527 122.768 121.223 0.029 0.000 2.334 658 L HA 0.484 4.828 4.340 0.007 0.000 0.277 658 L C 0.146 177.037 176.870 0.036 0.000 1.075 658 L CA -0.732 54.131 54.840 0.038 0.000 0.804 658 L CB 1.300 43.377 42.059 0.031 0.000 1.174 658 L HN 0.127 nan 8.230 nan 0.000 0.438 659 V N 3.686 123.630 119.914 0.049 0.000 3.049 659 V HA 0.520 4.644 4.120 0.007 0.000 0.309 659 V C -1.005 175.129 176.094 0.067 0.000 1.148 659 V CA -0.623 61.703 62.300 0.043 0.000 0.990 659 V CB 2.833 34.673 31.823 0.028 0.000 1.039 659 V HN 0.753 nan 8.190 nan 0.000 0.430 660 R N 5.216 125.755 120.500 0.064 0.000 2.343 660 R HA 0.735 5.079 4.340 0.007 0.000 0.320 660 R C -1.204 175.115 176.300 0.032 0.000 0.956 660 R CA -0.459 55.698 56.100 0.096 0.000 0.836 660 R CB 1.581 31.965 30.300 0.141 0.000 1.151 660 R HN 0.581 nan 8.270 nan 0.000 0.450 661 L N 1.052 122.274 121.223 -0.002 0.000 2.303 661 L HA 0.539 4.883 4.340 0.007 0.000 0.266 661 L C 0.071 176.870 176.870 -0.119 0.000 1.011 661 L CA -1.064 53.740 54.840 -0.061 0.000 0.818 661 L CB 2.316 44.328 42.059 -0.079 0.000 1.326 661 L HN 0.492 nan 8.230 nan 0.000 0.435 662 T N 1.717 116.196 114.554 -0.124 0.000 2.780 662 T HA 0.232 4.586 4.350 0.007 0.000 0.294 662 T C 0.500 175.105 174.700 -0.158 0.000 0.949 662 T CA -0.195 61.812 62.100 -0.156 0.000 1.074 662 T CB 1.570 70.362 68.868 -0.127 0.000 0.910 662 T HN 0.364 nan 8.240 nan 0.000 0.501 663 L N 3.467 124.582 121.223 -0.180 0.000 2.362 663 L HA 0.674 5.018 4.340 0.007 0.000 0.204 663 L C 0.588 177.386 176.870 -0.120 0.000 1.060 663 L CA 0.826 55.569 54.840 -0.162 0.000 0.827 663 L CB -0.040 41.926 42.059 -0.155 0.000 1.027 663 L HN 0.701 nan 8.230 nan 0.000 0.474 664 A N -1.180 121.569 122.820 -0.118 0.000 2.488 664 A HA 0.694 5.018 4.320 0.007 0.000 0.298 664 A C -0.687 176.845 177.584 -0.087 0.000 1.044 664 A CA 0.151 52.141 52.037 -0.079 0.000 0.693 664 A CB 0.900 19.874 19.000 -0.044 0.000 1.272 664 A HN 0.227 nan 8.150 nan 0.000 0.402 665 T N 0.025 114.542 114.554 -0.063 0.000 2.906 665 T HA 0.716 5.070 4.350 0.007 0.000 0.295 665 T C 0.109 174.789 174.700 -0.033 0.000 1.075 665 T CA -0.715 61.345 62.100 -0.066 0.000 1.005 665 T CB 0.774 69.600 68.868 -0.069 0.000 1.136 665 T HN 0.569 nan 8.240 nan 0.000 0.498 666 L N 0.000 121.205 121.223 -0.031 0.000 2.949 666 L HA 0.000 4.344 4.340 0.007 0.000 0.249 666 L CA 0.000 54.834 54.840 -0.009 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