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 2vfn_1_A DATA FIRST_RESID 112 DATA SEQUENCE QYSIEADKKF KYSAKLSDYP TLQDAASAAV DGLLIDRDYN FYGGETVDFG DATA SEQUENCE GKVLTIECKA KFIGDGNLIF TKLGKGSRIA GVFMESTTTP WVIKPWTDDN DATA SEQUENCE QWLTDAAAVV ATLKQSKTDG YQPTVSDYVK FPGIETLLPP NAKGQNITST DATA SEQUENCE LEIRECIGVE VHRASGLMAG FLFRGCHFCK MVDANNPSGG KDGIITFENL DATA SEQUENCE SGDWGKGNYV IGGRTSYGSV SSAQFLRNNG GFERDGGVIG FTSYRAGESG DATA SEQUENCE VKTWQGTVGS TTSRNYNLQF RDSVVIYPVW DGFDLGADTD MNPELDRPGD DATA SEQUENCE YPITQYPLHQ LPLNHLIDNL LVRGALGVGF GMDGKGMYVS NITVEDCAGS DATA SEQUENCE GAYLLTHESV FTNIAIIDTN TKDFQANQIY ISGACRVNGL RLIGIRSTDG DATA SEQUENCE QSLTIDAPNS TVSGITGMVD PSRINVANLA EEGLGNIRAN SFGYDSAAIK DATA SEQUENCE LRIHKLSKTL DSGALYSHIN GGAGSGSAYT QLTAISGSTP DAVSLKVNHK DATA SEQUENCE DCRGAEIPFV PDIASDDFIK DSSCFLPYWE NNSTSLKALV KKPNGELVRL DATA SEQUENCE TLATL 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 112 Q HA 0.000 nan 4.340 nan 0.000 0.214 112 Q C 0.000 176.052 176.000 0.086 0.000 1.003 112 Q CA 0.000 55.844 55.803 0.068 0.000 1.022 112 Q CB 0.000 28.765 28.738 0.044 0.000 1.108 113 Y N 2.750 123.059 120.300 0.015 0.000 2.224 113 Y HA -0.167 4.387 4.550 0.006 0.000 0.289 113 Y C 1.865 177.781 175.900 0.026 0.000 1.146 113 Y CA 2.754 60.866 58.100 0.019 0.000 1.182 113 Y CB 0.163 38.642 38.460 0.032 0.000 0.983 113 Y HN 0.742 nan 8.280 nan 0.000 0.524 114 S N -0.135 115.571 115.700 0.011 0.000 2.382 114 S HA -0.178 4.296 4.470 0.006 0.000 0.228 114 S C 1.934 176.476 174.600 -0.097 0.000 1.027 114 S CA 1.384 59.553 58.200 -0.051 0.000 0.991 114 S CB -0.804 62.425 63.200 0.048 0.000 0.823 114 S HN 0.400 nan 8.310 nan 0.000 0.469 115 I N 3.405 123.934 120.570 -0.068 0.000 2.179 115 I HA -0.161 4.013 4.170 0.006 0.000 0.242 115 I C 2.939 178.983 176.117 -0.121 0.000 1.088 115 I CA 1.961 63.224 61.300 -0.062 0.000 1.357 115 I CB -1.561 36.420 38.000 -0.032 0.000 1.051 115 I HN 0.685 nan 8.210 nan 0.000 0.409 116 E N 1.700 121.787 120.200 -0.189 0.000 2.106 116 E HA -0.161 4.193 4.350 0.006 0.000 0.192 116 E C 2.228 178.589 176.600 -0.400 0.000 0.984 116 E CA 1.388 57.638 56.400 -0.250 0.000 0.806 116 E CB -0.191 29.378 29.700 -0.218 0.000 0.750 116 E HN 0.332 nan 8.360 nan 0.000 0.458 117 A N 1.724 124.211 122.820 -0.554 0.000 1.877 117 A HA -0.200 4.123 4.320 0.006 0.000 0.216 117 A C 1.830 179.274 177.584 -0.233 0.000 1.186 117 A CA 1.759 53.464 52.037 -0.553 0.000 0.620 117 A CB -0.594 18.136 19.000 -0.450 0.000 0.822 117 A HN 0.267 nan 8.150 nan 0.000 0.443 118 D N -0.302 120.038 120.400 -0.100 0.000 2.221 118 D HA -0.106 4.537 4.640 0.006 0.000 0.204 118 D C 1.843 178.204 176.300 0.102 0.000 0.982 118 D CA 1.233 55.277 54.000 0.074 0.000 0.857 118 D CB -0.141 40.724 40.800 0.109 0.000 0.934 118 D HN 0.529 nan 8.370 nan 0.000 0.475 119 K N 0.014 120.386 120.400 -0.046 0.000 2.243 119 K HA -0.001 4.322 4.320 0.006 0.000 0.201 119 K C 1.880 178.425 176.600 -0.092 0.000 1.051 119 K CA 0.580 56.839 56.287 -0.047 0.000 0.970 119 K CB 0.267 32.719 32.500 -0.079 0.000 0.755 119 K HN 0.170 nan 8.250 nan 0.000 0.465 120 K N -0.445 119.798 120.400 -0.261 0.000 2.354 120 K HA 0.123 4.446 4.320 0.006 0.000 0.194 120 K C -0.249 176.172 176.600 -0.297 0.000 1.038 120 K CA -0.033 56.045 56.287 -0.347 0.000 1.052 120 K CB 0.390 32.568 32.500 -0.536 0.000 0.861 120 K HN -0.183 nan 8.250 nan 0.000 0.535 121 F N 2.288 122.232 119.950 -0.010 0.000 2.458 121 F HA 0.383 4.913 4.527 0.006 0.000 0.330 121 F C 0.232 176.043 175.800 0.018 0.000 1.082 121 F CA -1.688 56.294 58.000 -0.030 0.000 0.995 121 F CB 1.535 40.471 39.000 -0.107 0.000 1.170 121 F HN -0.220 nan 8.300 nan 0.000 0.478 122 K N 1.750 122.296 120.400 0.243 0.000 2.368 122 K HA 0.163 4.486 4.320 0.006 0.000 0.282 122 K C -1.523 175.168 176.600 0.152 0.000 1.035 122 K CA 0.124 56.532 56.287 0.201 0.000 0.973 122 K CB -0.002 32.577 32.500 0.133 0.000 0.957 122 K HN 0.392 nan 8.250 nan 0.000 0.474 123 Y N 2.160 122.501 120.300 0.068 0.000 2.359 123 Y HA 0.316 4.869 4.550 0.006 0.000 0.334 123 Y C 0.410 176.337 175.900 0.044 0.000 1.058 123 Y CA 0.160 58.293 58.100 0.057 0.000 1.244 123 Y CB 1.428 39.917 38.460 0.048 0.000 1.187 123 Y HN 0.557 nan 8.280 nan 0.000 0.510 124 S N 2.443 118.220 115.700 0.127 0.000 2.603 124 S HA 0.821 5.294 4.470 0.006 0.000 0.274 124 S C -1.120 173.538 174.600 0.097 0.000 1.168 124 S CA -0.596 57.664 58.200 0.101 0.000 0.963 124 S CB 0.478 63.716 63.200 0.064 0.000 1.078 124 S HN 0.817 nan 8.310 nan 0.000 0.477 125 A N 4.115 127.004 122.820 0.116 0.000 2.303 125 A HA 0.840 5.163 4.320 0.006 0.000 0.317 125 A C -0.393 177.282 177.584 0.152 0.000 1.149 125 A CA -0.696 51.435 52.037 0.157 0.000 0.822 125 A CB 0.653 19.726 19.000 0.122 0.000 1.131 125 A HN 0.843 nan 8.150 nan 0.000 0.493 126 K N 1.525 122.054 120.400 0.215 0.000 2.422 126 K HA 0.507 4.830 4.320 0.006 0.000 0.251 126 K C -0.251 176.498 176.600 0.248 0.000 0.933 126 K CA -0.829 55.559 56.287 0.168 0.000 0.798 126 K CB 1.500 34.059 32.500 0.098 0.000 1.238 126 K HN 0.348 nan 8.250 nan 0.000 0.428 127 L N 2.395 123.733 121.223 0.193 0.000 2.191 127 L HA -0.150 4.194 4.340 0.006 0.000 0.212 127 L C 2.054 179.047 176.870 0.205 0.000 1.103 127 L CA 2.191 57.164 54.840 0.222 0.000 0.769 127 L CB -0.540 41.611 42.059 0.154 0.000 0.908 127 L HN 0.928 nan 8.230 nan 0.000 0.438 128 S N -2.066 113.711 115.700 0.129 0.000 2.469 128 S HA -0.146 4.327 4.470 0.006 0.000 0.238 128 S C 1.412 176.016 174.600 0.005 0.000 0.998 128 S CA 1.156 59.399 58.200 0.072 0.000 0.957 128 S CB -0.568 62.658 63.200 0.042 0.000 0.764 128 S HN 0.516 nan 8.310 nan 0.000 0.514 129 D N -0.032 120.332 120.400 -0.060 0.000 2.339 129 D HA 0.221 4.865 4.640 0.006 0.000 0.217 129 D C -0.693 175.217 176.300 -0.650 0.000 1.050 129 D CA 0.369 54.150 54.000 -0.367 0.000 0.856 129 D CB 0.148 40.631 40.800 -0.528 0.000 0.922 129 D HN 0.489 nan 8.370 nan 0.000 0.518 130 Y N -0.590 119.742 120.300 0.052 0.000 2.512 130 Y HA 0.271 4.825 4.550 0.006 0.000 0.348 130 Y C -1.616 174.338 175.900 0.090 0.000 0.990 130 Y CA -1.916 56.218 58.100 0.056 0.000 1.033 130 Y CB 1.775 40.258 38.460 0.038 0.000 1.259 130 Y HN -0.284 nan 8.280 nan 0.000 0.461 131 P HA 0.008 nan 4.420 nan 0.000 0.224 131 P C 0.106 177.571 177.300 0.275 0.000 1.157 131 P CA 0.891 64.114 63.100 0.206 0.000 0.799 131 P CB 0.619 32.408 31.700 0.147 0.000 0.809 132 T N -3.827 110.887 114.554 0.267 0.000 2.906 132 T HA 0.362 4.716 4.350 0.006 0.000 0.295 132 T C 0.614 175.363 174.700 0.081 0.000 1.075 132 T CA -0.799 61.475 62.100 0.291 0.000 1.005 132 T CB 1.414 70.405 68.868 0.206 0.000 1.136 132 T HN -0.200 nan 8.240 nan 0.000 0.498 133 L N 1.001 122.141 121.223 -0.138 0.000 2.083 133 L HA 0.053 4.397 4.340 0.006 0.000 0.209 133 L C 2.683 179.370 176.870 -0.304 0.000 1.083 133 L CA 2.022 56.621 54.840 -0.402 0.000 0.752 133 L CB -1.121 40.515 42.059 -0.705 0.000 0.899 133 L HN 0.930 nan 8.230 nan 0.000 0.433 134 Q N -0.281 119.381 119.800 -0.230 0.000 2.135 134 Q HA -0.220 4.124 4.340 0.006 0.000 0.204 134 Q C 1.825 177.675 176.000 -0.251 0.000 0.981 134 Q CA 2.128 57.768 55.803 -0.271 0.000 0.856 134 Q CB -0.328 28.308 28.738 -0.171 0.000 0.902 134 Q HN 0.559 nan 8.270 nan 0.000 0.425 135 D N -0.383 119.915 120.400 -0.170 0.000 2.117 135 D HA -0.147 4.497 4.640 0.006 0.000 0.197 135 D C 1.598 177.555 176.300 -0.572 0.000 0.987 135 D CA 1.524 55.401 54.000 -0.205 0.000 0.829 135 D CB -0.303 40.509 40.800 0.020 0.000 0.961 135 D HN 0.421 nan 8.370 nan 0.000 0.460 136 A N 1.171 123.629 122.820 -0.603 0.000 1.898 136 A HA 0.005 4.329 4.320 0.006 0.000 0.216 136 A C 2.349 179.666 177.584 -0.445 0.000 1.181 136 A CA 2.066 53.637 52.037 -0.777 0.000 0.620 136 A CB -0.692 18.132 19.000 -0.293 0.000 0.819 136 A HN 0.227 nan 8.150 nan 0.000 0.442 137 A N -0.438 122.172 122.820 -0.349 0.000 1.908 137 A HA -0.111 4.212 4.320 0.006 0.000 0.218 137 A C 2.442 179.887 177.584 -0.232 0.000 1.181 137 A CA 2.187 54.047 52.037 -0.296 0.000 0.627 137 A CB -0.934 17.649 19.000 -0.695 0.000 0.818 137 A HN 0.448 nan 8.150 nan 0.000 0.445 138 S N -0.354 115.184 115.700 -0.269 0.000 2.382 138 S HA -0.028 4.445 4.470 0.006 0.000 0.228 138 S C 2.221 176.737 174.600 -0.140 0.000 1.027 138 S CA 1.163 59.255 58.200 -0.181 0.000 0.991 138 S CB -0.383 62.720 63.200 -0.162 0.000 0.823 138 S HN 0.802 nan 8.310 nan 0.000 0.469 139 A N 1.323 124.013 122.820 -0.217 0.000 1.968 139 A HA 0.466 4.790 4.320 0.006 0.000 0.217 139 A C 1.240 178.802 177.584 -0.036 0.000 1.169 139 A CA 0.746 52.707 52.037 -0.127 0.000 0.638 139 A CB -0.661 18.202 19.000 -0.228 0.000 0.812 139 A HN 0.499 nan 8.150 nan 0.000 0.446 140 A N -0.223 122.563 122.820 -0.056 0.000 2.498 140 A HA 0.413 4.736 4.320 0.006 0.000 0.239 140 A C 1.161 178.765 177.584 0.034 0.000 1.068 140 A CA 0.459 52.507 52.037 0.019 0.000 0.766 140 A CB 0.343 19.359 19.000 0.028 0.000 1.003 140 A HN 1.294 nan 8.150 nan 0.000 0.497 141 V N -1.275 118.674 119.914 0.057 0.000 3.250 141 V HA 0.215 4.339 4.120 0.006 0.000 0.240 141 V C 0.822 176.921 176.094 0.008 0.000 1.275 141 V CA 1.485 63.793 62.300 0.013 0.000 1.206 141 V CB 0.238 32.038 31.823 -0.039 0.000 0.976 141 V HN 0.813 nan 8.190 nan 0.000 0.467 142 D N 1.016 121.447 120.400 0.052 0.000 3.093 142 D HA 0.286 4.929 4.640 0.006 0.000 0.206 142 D C 1.207 177.538 176.300 0.053 0.000 1.512 142 D CA 1.173 55.201 54.000 0.046 0.000 1.420 142 D CB 0.593 41.436 40.800 0.072 0.000 1.166 142 D HN 0.556 nan 8.370 nan 0.000 0.285 143 G N 0.548 109.396 108.800 0.081 0.000 2.425 143 G HA2 0.540 4.504 3.960 0.006 0.000 0.302 143 G HA3 0.540 4.504 3.960 0.006 0.000 0.302 143 G C -1.323 173.617 174.900 0.067 0.000 1.159 143 G CA -0.244 44.895 45.100 0.064 0.000 0.865 143 G HN 0.276 nan 8.290 nan 0.000 0.515 144 L N 1.380 122.637 121.223 0.056 0.000 2.476 144 L HA 0.647 4.991 4.340 0.006 0.000 0.269 144 L C -1.420 175.493 176.870 0.071 0.000 0.965 144 L CA -0.932 53.949 54.840 0.067 0.000 0.845 144 L CB 1.989 44.090 42.059 0.069 0.000 1.259 144 L HN 0.445 nan 8.230 nan 0.000 0.403 145 L N 6.253 127.521 121.223 0.076 0.000 2.287 145 L HA 0.606 4.949 4.340 0.006 0.000 0.287 145 L C -0.930 175.984 176.870 0.075 0.000 1.022 145 L CA -0.244 54.636 54.840 0.066 0.000 0.814 145 L CB 1.201 43.293 42.059 0.054 0.000 1.217 145 L HN 0.470 nan 8.230 nan 0.000 0.420 146 I N 5.698 126.303 120.570 0.059 0.000 2.269 146 I HA 0.221 4.395 4.170 0.006 0.000 0.293 146 I C 0.216 176.341 176.117 0.013 0.000 1.106 146 I CA -0.100 61.223 61.300 0.039 0.000 1.248 146 I CB 0.230 38.205 38.000 -0.042 0.000 1.444 146 I HN 0.663 nan 8.210 nan 0.000 0.497 147 D N 5.838 126.264 120.400 0.042 0.000 2.440 147 D HA 0.089 4.732 4.640 0.006 0.000 0.216 147 D C 0.419 176.742 176.300 0.038 0.000 1.150 147 D CA -0.297 53.721 54.000 0.030 0.000 0.832 147 D CB 0.568 41.388 40.800 0.033 0.000 0.992 147 D HN 0.589 nan 8.370 nan 0.000 0.502 148 R N -0.800 119.737 120.500 0.062 0.000 2.707 148 R HA 0.451 4.795 4.340 0.006 0.000 0.272 148 R C -1.447 174.919 176.300 0.110 0.000 1.011 148 R CA -0.771 55.376 56.100 0.079 0.000 0.893 148 R CB 0.786 31.150 30.300 0.107 0.000 1.233 148 R HN -0.370 nan 8.270 nan 0.000 0.464 149 D N 1.311 121.769 120.400 0.098 0.000 2.443 149 D HA 0.018 4.661 4.640 0.006 0.000 0.239 149 D C -1.135 175.323 176.300 0.263 0.000 1.136 149 D CA 0.762 54.843 54.000 0.137 0.000 0.879 149 D CB 0.443 41.296 40.800 0.088 0.000 1.195 149 D HN 0.423 nan 8.370 nan 0.000 0.443 150 Y N 1.974 122.407 120.300 0.222 0.000 2.329 150 Y HA 0.205 4.758 4.550 0.006 0.000 0.328 150 Y C -0.616 175.491 175.900 0.344 0.000 0.992 150 Y CA -0.867 57.420 58.100 0.312 0.000 1.151 150 Y CB 0.819 39.560 38.460 0.468 0.000 1.150 150 Y HN 0.197 nan 8.280 nan 0.000 0.450 151 N N 7.295 125.858 118.700 -0.228 0.000 2.411 151 N HA 0.166 4.909 4.740 0.006 0.000 0.259 151 N C -1.065 174.243 175.510 -0.337 0.000 1.103 151 N CA 0.101 53.031 53.050 -0.200 0.000 0.954 151 N CB 0.665 39.049 38.487 -0.171 0.000 1.085 151 N HN 0.552 nan 8.380 nan 0.000 0.485 152 F N 1.380 121.249 119.950 -0.136 0.000 2.470 152 F HA 0.551 5.081 4.527 0.006 0.000 0.329 152 F C -0.240 175.540 175.800 -0.033 0.000 1.072 152 F CA -1.517 56.426 58.000 -0.094 0.000 0.989 152 F CB 0.414 39.416 39.000 0.003 0.000 1.193 152 F HN 0.313 nan 8.300 nan 0.000 0.481 153 Y N 0.663 121.029 120.300 0.111 0.000 2.320 153 Y HA 0.745 5.298 4.550 0.005 0.000 0.324 153 Y C 0.419 176.427 175.900 0.180 0.000 1.190 153 Y CA -1.950 56.165 58.100 0.025 0.000 1.215 153 Y CB 0.421 38.894 38.460 0.021 0.000 1.221 153 Y HN 1.022 nan 8.280 nan 0.000 0.486 154 G N 1.017 109.960 108.800 0.238 0.000 2.272 154 G HA2 0.369 4.332 3.960 0.006 0.000 0.247 154 G HA3 0.369 4.332 3.960 0.006 0.000 0.247 154 G C 0.920 175.953 174.900 0.221 0.000 1.272 154 G CA 0.038 45.268 45.100 0.216 0.000 0.921 154 G HN 1.928 nan 8.290 nan 0.000 0.495 155 G N 1.324 110.194 108.800 0.116 0.000 2.176 155 G HA2 -0.268 3.695 3.960 0.006 0.000 0.253 155 G HA3 -0.268 3.695 3.960 0.006 0.000 0.253 155 G C 0.421 175.315 174.900 -0.011 0.000 0.979 155 G CA 0.451 45.595 45.100 0.072 0.000 0.641 155 G HN 0.993 nan 8.290 nan 0.000 0.530 156 E N 1.242 121.271 120.200 -0.284 0.000 2.480 156 E HA 0.380 4.734 4.350 0.006 0.000 0.258 156 E C -0.270 176.195 176.600 -0.226 0.000 0.984 156 E CA 0.631 56.685 56.400 -0.576 0.000 0.930 156 E CB 0.202 29.313 29.700 -0.981 0.000 0.936 156 E HN 0.172 nan 8.360 nan 0.000 0.466 157 T N 4.064 118.545 114.554 -0.122 0.000 2.812 157 T HA 0.364 4.717 4.350 0.006 0.000 0.282 157 T C -0.829 173.804 174.700 -0.113 0.000 0.990 157 T CA -0.673 61.386 62.100 -0.069 0.000 0.960 157 T CB 1.354 70.208 68.868 -0.023 0.000 0.948 157 T HN 0.232 nan 8.240 nan 0.000 0.438 158 V N 3.209 123.032 119.914 -0.151 0.000 2.417 158 V HA 0.432 4.556 4.120 0.006 0.000 0.291 158 V C -0.294 175.532 176.094 -0.447 0.000 1.024 158 V CA -0.857 61.194 62.300 -0.416 0.000 0.861 158 V CB 1.762 33.152 31.823 -0.721 0.000 0.985 158 V HN 0.817 nan 8.190 nan 0.000 0.436 159 D N 3.276 123.405 120.400 -0.453 0.000 2.373 159 D HA 0.345 4.989 4.640 0.006 0.000 0.227 159 D C -0.026 176.039 176.300 -0.391 0.000 1.091 159 D CA -0.415 53.419 54.000 -0.277 0.000 0.840 159 D CB 1.130 41.838 40.800 -0.154 0.000 1.060 159 D HN 0.361 nan 8.370 nan 0.000 0.502 160 F N 1.641 121.516 119.950 -0.125 0.000 2.692 160 F HA 0.254 4.784 4.527 0.005 0.000 0.303 160 F C 2.102 177.853 175.800 -0.082 0.000 1.114 160 F CA 0.128 58.048 58.000 -0.133 0.000 1.361 160 F CB 0.261 39.166 39.000 -0.159 0.000 1.063 160 F HN 0.648 nan 8.300 nan 0.000 0.550 161 G N 0.310 109.141 108.800 0.052 0.000 2.179 161 G HA2 -0.161 3.802 3.960 0.006 0.000 0.257 161 G HA3 -0.161 3.802 3.960 0.006 0.000 0.257 161 G C 1.349 176.272 174.900 0.039 0.000 1.010 161 G CA 0.238 45.353 45.100 0.024 0.000 0.736 161 G HN 1.138 nan 8.290 nan 0.000 0.513 162 G N -1.341 107.497 108.800 0.062 0.000 2.168 162 G HA2 -0.313 3.650 3.960 0.006 0.000 0.263 162 G HA3 -0.313 3.650 3.960 0.006 0.000 0.263 162 G C 0.435 175.358 174.900 0.038 0.000 0.977 162 G CA 1.249 46.378 45.100 0.049 0.000 0.659 162 G HN 1.035 nan 8.290 nan 0.000 0.533 163 K N 0.059 120.488 120.400 0.047 0.000 2.270 163 K HA 0.445 4.768 4.320 0.006 0.000 0.276 163 K C 0.516 177.122 176.600 0.009 0.000 1.023 163 K CA -0.473 55.830 56.287 0.026 0.000 0.955 163 K CB 1.757 34.278 32.500 0.035 0.000 0.975 163 K HN 0.014 nan 8.250 nan 0.000 0.471 164 V N 5.593 125.506 119.914 -0.002 0.000 2.338 164 V HA 0.119 4.243 4.120 0.006 0.000 0.255 164 V C 0.016 176.099 176.094 -0.020 0.000 1.082 164 V CA -0.158 62.136 62.300 -0.011 0.000 0.951 164 V CB -0.734 31.085 31.823 -0.006 0.000 1.102 164 V HN 0.515 nan 8.190 nan 0.000 0.489 165 L N 3.864 125.060 121.223 -0.046 0.000 2.325 165 L HA 0.568 4.912 4.340 0.006 0.000 0.278 165 L C 0.350 177.190 176.870 -0.050 0.000 1.023 165 L CA -0.352 54.458 54.840 -0.050 0.000 0.811 165 L CB 2.111 44.117 42.059 -0.087 0.000 1.249 165 L HN 0.390 nan 8.230 nan 0.000 0.431 166 T N 3.804 118.346 114.554 -0.021 0.000 2.853 166 T HA 0.502 4.856 4.350 0.006 0.000 0.317 166 T C -0.008 174.693 174.700 0.002 0.000 1.059 166 T CA -0.199 61.894 62.100 -0.011 0.000 0.954 166 T CB 0.038 68.906 68.868 -0.001 0.000 0.994 166 T HN 0.252 nan 8.240 nan 0.000 0.479 167 I N 3.061 123.633 120.570 0.002 0.000 2.304 167 I HA 0.369 4.543 4.170 0.006 0.000 0.291 167 I C 0.245 176.399 176.117 0.062 0.000 1.018 167 I CA -0.700 60.622 61.300 0.036 0.000 1.260 167 I CB 1.168 39.189 38.000 0.035 0.000 1.390 167 I HN 0.386 nan 8.210 nan 0.000 0.475 168 E N 5.786 126.022 120.200 0.060 0.000 2.129 168 E HA 0.391 4.744 4.350 0.006 0.000 0.268 168 E C -1.525 175.105 176.600 0.050 0.000 0.900 168 E CA -0.361 56.070 56.400 0.051 0.000 0.755 168 E CB 1.097 30.819 29.700 0.036 0.000 1.117 168 E HN 0.555 nan 8.360 nan 0.000 0.410 169 C N 4.974 124.301 119.300 0.045 0.000 2.303 169 C HA 0.478 4.942 4.460 0.006 0.000 0.326 169 C C 0.605 175.592 174.990 -0.004 0.000 1.285 169 C CA -0.670 58.349 59.018 0.002 0.000 1.675 169 C CB 0.367 28.099 27.740 -0.013 0.000 2.289 169 C HN 0.754 nan 8.230 nan 0.000 0.512 170 K N 1.395 121.779 120.400 -0.027 0.000 2.619 170 K HA 0.526 4.849 4.320 0.006 0.000 0.201 170 K C -0.034 176.535 176.600 -0.052 0.000 1.090 170 K CA 0.090 56.361 56.287 -0.025 0.000 1.063 170 K CB 0.832 33.326 32.500 -0.009 0.000 0.810 170 K HN 0.790 nan 8.250 nan 0.000 0.506 171 A N 0.765 123.533 122.820 -0.086 0.000 2.515 171 A HA 0.531 4.854 4.320 0.006 0.000 0.299 171 A C -1.559 175.943 177.584 -0.137 0.000 1.179 171 A CA -0.877 51.100 52.037 -0.099 0.000 0.656 171 A CB 1.058 20.027 19.000 -0.051 0.000 1.306 171 A HN 0.070 nan 8.150 nan 0.000 0.459 172 K N -0.025 120.332 120.400 -0.071 0.000 2.110 172 K HA 0.593 4.916 4.320 0.006 0.000 0.263 172 K C -1.655 175.003 176.600 0.096 0.000 0.975 172 K CA -0.188 56.132 56.287 0.055 0.000 0.895 172 K CB 0.959 33.542 32.500 0.138 0.000 1.060 172 K HN 0.389 nan 8.250 nan 0.000 0.448 173 F N 2.854 123.009 119.950 0.343 0.000 2.391 173 F HA 0.356 4.887 4.527 0.007 0.000 0.359 173 F C 0.284 176.363 175.800 0.466 0.000 1.122 173 F CA -0.773 57.477 58.000 0.418 0.000 1.120 173 F CB 0.345 39.517 39.000 0.287 0.000 1.142 173 F HN 0.190 nan 8.300 nan 0.000 0.483 174 I N 2.973 123.881 120.570 0.563 0.000 2.362 174 I HA 0.770 4.944 4.170 0.006 0.000 0.289 174 I C 0.232 176.212 176.117 -0.229 0.000 0.994 174 I CA -0.383 61.044 61.300 0.211 0.000 1.158 174 I CB 1.546 39.616 38.000 0.116 0.000 1.315 174 I HN 0.686 nan 8.210 nan 0.000 0.451 175 G N 4.183 112.725 108.800 -0.430 0.000 2.402 175 G HA2 0.172 4.136 3.960 0.006 0.000 0.301 175 G HA3 0.172 4.136 3.960 0.006 0.000 0.301 175 G C -1.983 172.633 174.900 -0.475 0.000 1.615 175 G CA -0.880 43.680 45.100 -0.900 0.000 0.889 175 G HN 0.378 nan 8.290 nan 0.000 0.647 176 D N 0.185 120.406 120.400 -0.298 0.000 2.302 176 D HA 0.635 5.278 4.640 0.006 0.000 0.248 176 D C 1.069 177.339 176.300 -0.050 0.000 1.094 176 D CA 1.670 55.603 54.000 -0.112 0.000 0.897 176 D CB 1.501 42.260 40.800 -0.069 0.000 1.200 176 D HN 1.509 nan 8.370 nan 0.000 0.429 177 G N 1.987 110.817 108.800 0.051 0.000 2.587 177 G HA2 -0.190 3.774 3.960 0.006 0.000 0.212 177 G HA3 -0.190 3.774 3.960 0.006 0.000 0.212 177 G C -0.797 174.230 174.900 0.212 0.000 1.327 177 G CA -0.872 44.289 45.100 0.102 0.000 0.898 177 G HN 0.507 nan 8.290 nan 0.000 0.551 178 N N -0.322 118.467 118.700 0.149 0.000 2.400 178 N HA 0.595 5.339 4.740 0.006 0.000 0.288 178 N C -0.510 174.916 175.510 -0.139 0.000 1.024 178 N CA -0.505 52.529 53.050 -0.028 0.000 0.894 178 N CB 1.790 40.222 38.487 -0.092 0.000 1.173 178 N HN 0.708 nan 8.380 nan 0.000 0.487 179 L N 3.519 124.394 121.223 -0.579 0.000 2.257 179 L HA 0.550 4.894 4.340 0.006 0.000 0.290 179 L C -1.038 175.514 176.870 -0.529 0.000 1.044 179 L CA -0.192 54.154 54.840 -0.822 0.000 0.810 179 L CB 0.070 41.207 42.059 -1.536 0.000 1.193 179 L HN 0.508 nan 8.230 nan 0.000 0.425 180 I N 5.881 126.297 120.570 -0.257 0.000 2.330 180 I HA 0.284 4.458 4.170 0.006 0.000 0.289 180 I C -0.842 175.383 176.117 0.180 0.000 1.001 180 I CA -0.417 60.821 61.300 -0.104 0.000 1.193 180 I CB 0.763 38.721 38.000 -0.069 0.000 1.345 180 I HN 0.357 nan 8.210 nan 0.000 0.461 181 F N 4.259 124.167 119.950 -0.070 0.000 2.415 181 F HA 0.509 5.039 4.527 0.005 0.000 0.348 181 F C 0.751 176.617 175.800 0.109 0.000 1.119 181 F CA -1.125 56.949 58.000 0.122 0.000 1.069 181 F CB 1.752 40.821 39.000 0.114 0.000 1.124 181 F HN 0.390 nan 8.300 nan 0.000 0.472 182 T N 0.306 115.058 114.554 0.329 0.000 2.906 182 T HA 0.450 4.804 4.350 0.006 0.000 0.295 182 T C -0.359 174.480 174.700 0.231 0.000 1.075 182 T CA -1.001 61.219 62.100 0.200 0.000 1.005 182 T CB 2.114 71.040 68.868 0.097 0.000 1.136 182 T HN 0.446 nan 8.240 nan 0.000 0.498 183 K N 0.678 121.170 120.400 0.153 0.000 3.096 183 K HA -0.133 4.191 4.320 0.006 0.000 0.266 183 K C -0.435 176.257 176.600 0.154 0.000 1.043 183 K CA 0.264 56.627 56.287 0.128 0.000 0.758 183 K CB -2.329 30.225 32.500 0.090 0.000 1.260 183 K HN 0.735 nan 8.250 nan 0.000 0.481 184 L N 0.512 121.808 121.223 0.122 0.000 2.349 184 L HA 0.256 4.600 4.340 0.006 0.000 0.275 184 L C 1.532 178.428 176.870 0.043 0.000 1.115 184 L CA -0.014 54.843 54.840 0.027 0.000 0.820 184 L CB 0.971 42.980 42.059 -0.082 0.000 1.135 184 L HN 0.295 nan 8.230 nan 0.000 0.445 185 G N 2.519 111.334 108.800 0.026 0.000 2.544 185 G HA2 0.125 4.088 3.960 0.006 0.000 0.242 185 G HA3 0.125 4.088 3.960 0.006 0.000 0.242 185 G C -0.314 174.607 174.900 0.036 0.000 1.247 185 G CA -0.620 44.498 45.100 0.031 0.000 0.840 185 G HN 0.581 nan 8.290 nan 0.000 0.578 186 K N 0.483 120.910 120.400 0.044 0.000 2.472 186 K HA 0.310 4.633 4.320 0.006 0.000 0.280 186 K C 1.226 177.846 176.600 0.035 0.000 1.028 186 K CA 1.209 57.526 56.287 0.051 0.000 1.045 186 K CB 0.565 33.087 32.500 0.037 0.000 0.902 186 K HN 1.007 nan 8.250 nan 0.000 0.478 187 G N 1.783 110.611 108.800 0.047 0.000 2.176 187 G HA2 -0.249 3.715 3.960 0.006 0.000 0.232 187 G HA3 -0.249 3.715 3.960 0.006 0.000 0.232 187 G C 0.106 175.022 174.900 0.027 0.000 0.986 187 G CA -0.122 44.998 45.100 0.035 0.000 0.643 187 G HN 0.542 nan 8.290 nan 0.000 0.522 188 S N 0.021 115.737 115.700 0.025 0.000 2.572 188 S HA 0.578 5.052 4.470 0.006 0.000 0.279 188 S C 0.480 175.100 174.600 0.033 0.000 1.341 188 S CA 0.225 58.425 58.200 -0.001 0.000 1.043 188 S CB 1.421 64.593 63.200 -0.047 0.000 0.887 188 S HN 0.609 nan 8.310 nan 0.000 0.516 189 R N 1.237 121.746 120.500 0.014 0.000 2.621 189 R HA 0.585 4.928 4.340 0.006 0.000 0.284 189 R C -1.618 174.713 176.300 0.051 0.000 0.998 189 R CA -0.454 55.674 56.100 0.047 0.000 0.895 189 R CB 1.021 31.307 30.300 -0.024 0.000 1.195 189 R HN 0.593 nan 8.270 nan 0.000 0.450 190 I N 3.006 123.647 120.570 0.118 0.000 2.439 190 I HA 0.474 4.648 4.170 0.006 0.000 0.283 190 I C -0.540 175.669 176.117 0.153 0.000 1.023 190 I CA -0.629 60.754 61.300 0.139 0.000 1.100 190 I CB 2.046 40.159 38.000 0.189 0.000 1.238 190 I HN 0.596 nan 8.210 nan 0.000 0.445 191 A N 4.013 126.904 122.820 0.118 0.000 2.342 191 A HA 0.753 5.076 4.320 0.006 0.000 0.323 191 A C 0.812 178.460 177.584 0.106 0.000 1.125 191 A CA 0.080 52.184 52.037 0.113 0.000 0.785 191 A CB 1.223 20.259 19.000 0.061 0.000 1.221 191 A HN 1.161 nan 8.150 nan 0.000 0.463 192 G N 0.891 109.757 108.800 0.110 0.000 2.148 192 G HA2 -0.155 3.809 3.960 0.006 0.000 0.254 192 G HA3 -0.155 3.809 3.960 0.006 0.000 0.254 192 G C 0.384 175.365 174.900 0.136 0.000 0.981 192 G CA 0.122 45.287 45.100 0.109 0.000 0.670 192 G HN 1.443 nan 8.290 nan 0.000 0.528 193 V N 0.074 120.079 119.914 0.151 0.000 2.752 193 V HA 0.317 4.441 4.120 0.006 0.000 0.306 193 V C 0.369 176.630 176.094 0.278 0.000 1.099 193 V CA 1.054 63.475 62.300 0.203 0.000 1.240 193 V CB 0.850 32.849 31.823 0.293 0.000 0.887 193 V HN 0.460 nan 8.190 nan 0.000 0.499 194 F N 6.385 126.398 119.950 0.106 0.000 2.659 194 F HA 0.587 5.118 4.527 0.006 0.000 0.342 194 F C -0.337 175.570 175.800 0.178 0.000 1.168 194 F CA -0.979 57.107 58.000 0.142 0.000 1.003 194 F CB 1.279 40.321 39.000 0.070 0.000 1.267 194 F HN 0.303 nan 8.300 nan 0.000 0.463 195 M N 4.481 124.117 119.600 0.059 0.000 2.264 195 M HA 0.396 4.880 4.480 0.006 0.000 0.352 195 M C -0.648 175.679 176.300 0.045 0.000 1.173 195 M CA -0.255 55.116 55.300 0.117 0.000 1.075 195 M CB 1.299 33.848 32.600 -0.085 0.000 1.621 195 M HN 0.695 nan 8.290 nan 0.000 0.457 196 E N 1.330 121.659 120.200 0.215 0.000 2.290 196 E HA 0.404 4.757 4.350 0.006 0.000 0.274 196 E C -0.872 175.799 176.600 0.118 0.000 0.889 196 E CA -0.393 56.112 56.400 0.175 0.000 0.760 196 E CB 1.671 31.561 29.700 0.316 0.000 1.206 196 E HN 0.771 nan 8.360 nan 0.000 0.419 197 S N 1.929 117.663 115.700 0.057 0.000 2.584 197 S HA 0.023 4.497 4.470 0.006 0.000 0.270 197 S C 1.190 175.783 174.600 -0.012 0.000 1.346 197 S CA 0.322 58.525 58.200 0.005 0.000 1.018 197 S CB 1.209 64.409 63.200 0.000 0.000 0.899 197 S HN 0.695 nan 8.310 nan 0.000 0.542 198 T N -1.536 112.984 114.554 -0.057 0.000 3.014 198 T HA 0.100 4.454 4.350 0.006 0.000 0.263 198 T C 0.720 175.395 174.700 -0.042 0.000 1.078 198 T CA 0.512 62.580 62.100 -0.054 0.000 1.135 198 T CB -0.646 68.171 68.868 -0.085 0.000 0.895 198 T HN 0.615 nan 8.240 nan 0.000 0.480 199 T N 2.921 117.452 114.554 -0.039 0.000 2.845 199 T HA 0.428 4.782 4.350 0.006 0.000 0.288 199 T C -0.350 174.323 174.700 -0.045 0.000 0.980 199 T CA -0.325 61.752 62.100 -0.038 0.000 1.071 199 T CB 1.318 70.171 68.868 -0.025 0.000 0.941 199 T HN 0.170 nan 8.240 nan 0.000 0.487 200 T N 6.659 121.168 114.554 -0.075 0.000 2.832 200 T HA 0.383 4.736 4.350 0.006 0.000 0.313 200 T C -2.043 172.557 174.700 -0.167 0.000 1.035 200 T CA -1.094 60.938 62.100 -0.114 0.000 0.950 200 T CB 0.722 69.505 68.868 -0.142 0.000 0.984 200 T HN 0.417 nan 8.240 nan 0.000 0.486 201 P HA 0.329 nan 4.420 nan 0.000 0.279 201 P C -0.827 176.361 177.300 -0.186 0.000 1.276 201 P CA -0.944 62.102 63.100 -0.090 0.000 0.801 201 P CB 1.036 32.745 31.700 0.015 0.000 1.127 202 W N 0.372 121.660 121.300 -0.019 0.000 2.311 202 W HA 0.397 5.061 4.660 0.006 0.000 0.310 202 W C 0.133 176.619 176.519 -0.054 0.000 1.274 202 W CA 0.033 57.354 57.345 -0.039 0.000 1.215 202 W CB 0.835 30.275 29.460 -0.034 0.000 1.227 202 W HN 0.114 nan 8.180 nan 0.000 0.523 203 V N 3.546 123.531 119.914 0.119 0.000 2.769 203 V HA 0.703 4.827 4.120 0.006 0.000 0.312 203 V C -0.275 175.767 176.094 -0.086 0.000 1.061 203 V CA -1.573 60.720 62.300 -0.011 0.000 0.931 203 V CB 1.369 33.156 31.823 -0.059 0.000 1.010 203 V HN 0.501 nan 8.190 nan 0.000 0.433 204 I N 0.067 120.485 120.570 -0.254 0.000 2.577 204 I HA 0.690 4.863 4.170 0.006 0.000 0.305 204 I C -0.176 175.704 176.117 -0.396 0.000 0.986 204 I CA -0.699 60.404 61.300 -0.328 0.000 1.189 204 I CB 1.707 39.482 38.000 -0.375 0.000 1.355 204 I HN 0.821 nan 8.210 nan 0.000 0.476 205 K N 5.519 125.679 120.400 -0.399 0.000 2.827 205 K HA 0.419 4.743 4.320 0.006 0.000 0.186 205 K C -2.448 173.829 176.600 -0.538 0.000 1.093 205 K CA -1.544 54.344 56.287 -0.665 0.000 0.993 205 K CB 1.200 33.208 32.500 -0.821 0.000 1.199 205 K HN 0.458 nan 8.250 nan 0.000 0.598 206 P HA 0.054 nan 4.420 nan 0.000 0.246 206 P C -1.412 176.196 177.300 0.513 0.000 1.686 206 P CA -0.128 63.086 63.100 0.191 0.000 0.867 206 P CB -0.826 31.073 31.700 0.331 0.000 1.733 207 W N -0.754 120.596 121.300 0.082 0.000 3.167 207 W HA 0.573 5.236 4.660 0.006 0.000 0.324 207 W C -0.501 175.997 176.519 -0.034 0.000 1.230 207 W CA -0.952 56.379 57.345 -0.024 0.000 1.184 207 W CB 0.138 29.434 29.460 -0.272 0.000 1.414 207 W HN -0.150 nan 8.180 nan 0.000 0.551 208 T N -1.537 113.089 114.554 0.121 0.000 2.824 208 T HA 0.198 4.552 4.350 0.006 0.000 0.277 208 T C 0.411 175.150 174.700 0.065 0.000 0.975 208 T CA -0.077 62.041 62.100 0.031 0.000 0.966 208 T CB 1.002 69.900 68.868 0.050 0.000 1.054 208 T HN 0.500 nan 8.240 nan 0.000 0.533 209 D N -0.274 120.139 120.400 0.021 0.000 2.378 209 D HA 0.016 4.660 4.640 0.006 0.000 0.222 209 D C 0.806 177.131 176.300 0.042 0.000 0.980 209 D CA 0.780 54.800 54.000 0.034 0.000 0.907 209 D CB -0.128 40.676 40.800 0.007 0.000 0.899 209 D HN 0.684 nan 8.370 nan 0.000 0.527 210 D N -0.343 120.082 120.400 0.041 0.000 2.402 210 D HA -0.014 4.629 4.640 0.006 0.000 0.216 210 D C 0.090 176.399 176.300 0.014 0.000 1.128 210 D CA -0.203 53.813 54.000 0.027 0.000 0.833 210 D CB -0.164 40.652 40.800 0.027 0.000 0.971 210 D HN -0.200 nan 8.370 nan 0.000 0.503 211 N N 0.818 119.536 118.700 0.030 0.000 2.725 211 N HA -0.192 4.552 4.740 0.006 0.000 0.249 211 N C -1.051 174.402 175.510 -0.096 0.000 1.103 211 N CA 0.478 53.487 53.050 -0.070 0.000 0.707 211 N CB -0.667 37.678 38.487 -0.236 0.000 1.043 211 N HN 0.255 nan 8.380 nan 0.000 0.553 212 Q N -0.424 119.391 119.800 0.024 0.000 2.267 212 Q HA 0.174 4.518 4.340 0.006 0.000 0.255 212 Q C 0.124 176.223 176.000 0.164 0.000 0.923 212 Q CA -0.111 55.743 55.803 0.085 0.000 0.925 212 Q CB 0.234 29.040 28.738 0.114 0.000 1.195 212 Q HN 0.265 nan 8.270 nan 0.000 0.417 213 W N 2.616 124.043 121.300 0.213 0.000 2.223 213 W HA 0.092 4.756 4.660 0.006 0.000 0.334 213 W C 0.268 176.922 176.519 0.225 0.000 1.334 213 W CA -0.211 57.293 57.345 0.266 0.000 1.246 213 W CB 0.347 29.962 29.460 0.259 0.000 1.184 213 W HN 0.372 nan 8.180 nan 0.000 0.563 214 L N 3.732 125.273 121.223 0.530 0.000 2.305 214 L HA 0.239 4.583 4.340 0.006 0.000 0.281 214 L C 1.295 178.417 176.870 0.421 0.000 1.085 214 L CA -0.116 54.924 54.840 0.333 0.000 0.813 214 L CB 1.076 43.231 42.059 0.159 0.000 1.157 214 L HN 0.641 nan 8.230 nan 0.000 0.436 215 T N -3.135 111.625 114.554 0.342 0.000 2.969 215 T HA 0.038 4.392 4.350 0.006 0.000 0.250 215 T C 0.351 175.244 174.700 0.322 0.000 1.021 215 T CA -0.368 61.975 62.100 0.405 0.000 1.003 215 T CB 0.047 69.115 68.868 0.333 0.000 1.040 215 T HN 0.452 nan 8.240 nan 0.000 0.492 216 D N 1.354 121.865 120.400 0.184 0.000 2.343 216 D HA 0.575 5.219 4.640 0.006 0.000 0.255 216 D C 1.454 177.792 176.300 0.064 0.000 1.187 216 D CA 0.279 54.348 54.000 0.115 0.000 0.875 216 D CB 1.220 42.063 40.800 0.072 0.000 1.136 216 D HN 0.199 nan 8.370 nan 0.000 0.469 217 A N 4.258 127.126 122.820 0.080 0.000 1.892 217 A HA -0.153 4.170 4.320 0.006 0.000 0.218 217 A C 2.168 179.731 177.584 -0.036 0.000 1.188 217 A CA 2.077 54.132 52.037 0.030 0.000 0.631 217 A CB -1.056 17.988 19.000 0.073 0.000 0.822 217 A HN 0.716 nan 8.150 nan 0.000 0.447 218 A N -0.380 122.429 122.820 -0.018 0.000 1.933 218 A HA 0.147 4.471 4.320 0.006 0.000 0.218 218 A C 2.493 180.046 177.584 -0.052 0.000 1.175 218 A CA 2.151 54.166 52.037 -0.036 0.000 0.628 218 A CB -0.969 18.018 19.000 -0.021 0.000 0.814 218 A HN 1.122 nan 8.150 nan 0.000 0.444 219 A N -0.556 122.238 122.820 -0.043 0.000 1.933 219 A HA 0.021 4.345 4.320 0.006 0.000 0.218 219 A C 2.210 179.731 177.584 -0.105 0.000 1.175 219 A CA 1.731 53.736 52.037 -0.054 0.000 0.628 219 A CB -0.861 18.128 19.000 -0.020 0.000 0.814 219 A HN 0.393 nan 8.150 nan 0.000 0.444 220 V N -0.326 119.490 119.914 -0.163 0.000 2.343 220 V HA -0.223 3.900 4.120 0.006 0.000 0.247 220 V C 2.546 178.517 176.094 -0.206 0.000 1.051 220 V CA 1.927 64.067 62.300 -0.268 0.000 1.036 220 V CB -0.846 30.650 31.823 -0.545 0.000 0.654 220 V HN 0.363 nan 8.190 nan 0.000 0.451 221 V N 0.553 120.375 119.914 -0.154 0.000 2.392 221 V HA -0.264 3.859 4.120 0.006 0.000 0.249 221 V C 2.676 178.704 176.094 -0.110 0.000 1.059 221 V CA 1.938 64.165 62.300 -0.123 0.000 1.051 221 V CB -1.153 30.611 31.823 -0.097 0.000 0.658 221 V HN 0.572 nan 8.190 nan 0.000 0.455 222 A N 0.517 123.278 122.820 -0.098 0.000 2.125 222 A HA -0.186 4.137 4.320 0.006 0.000 0.219 222 A C 2.360 179.893 177.584 -0.084 0.000 1.156 222 A CA 2.014 54.002 52.037 -0.081 0.000 0.671 222 A CB -0.743 18.216 19.000 -0.067 0.000 0.794 222 A HN 0.664 nan 8.150 nan 0.000 0.459 223 T N -2.274 112.211 114.554 -0.116 0.000 3.113 223 T HA 0.266 4.620 4.350 0.006 0.000 0.256 223 T C 0.613 175.257 174.700 -0.093 0.000 1.131 223 T CA -0.224 61.794 62.100 -0.136 0.000 1.074 223 T CB -0.673 68.064 68.868 -0.218 0.000 0.944 223 T HN 0.247 nan 8.240 nan 0.000 0.516 224 L N 2.491 123.686 121.223 -0.046 0.000 2.578 224 L HA 0.161 4.505 4.340 0.006 0.000 0.279 224 L C 0.422 177.417 176.870 0.208 0.000 1.227 224 L CA 0.491 55.375 54.840 0.074 0.000 0.900 224 L CB 0.175 42.257 42.059 0.039 0.000 1.144 224 L HN 0.515 nan 8.230 nan 0.000 0.496 225 K N 2.758 123.304 120.400 0.243 0.000 2.556 225 K HA 0.427 4.751 4.320 0.006 0.000 0.274 225 K C -1.420 175.069 176.600 -0.185 0.000 0.966 225 K CA -1.063 55.276 56.287 0.086 0.000 0.865 225 K CB 1.442 33.915 32.500 -0.045 0.000 1.444 225 K HN 0.341 nan 8.250 nan 0.000 0.433 226 Q N 1.359 120.801 119.800 -0.597 0.000 2.349 226 Q HA 0.319 4.662 4.340 0.006 0.000 0.254 226 Q C -1.144 174.647 176.000 -0.348 0.000 0.980 226 Q CA -0.348 55.030 55.803 -0.708 0.000 0.924 226 Q CB 1.607 29.777 28.738 -0.947 0.000 1.209 226 Q HN 0.592 nan 8.270 nan 0.000 0.445 227 S N 1.642 117.196 115.700 -0.243 0.000 2.547 227 S HA 0.262 4.736 4.470 0.006 0.000 0.270 227 S C -0.242 174.296 174.600 -0.103 0.000 1.150 227 S CA -0.710 57.400 58.200 -0.150 0.000 0.850 227 S CB 1.173 64.297 63.200 -0.126 0.000 1.118 227 S HN 0.619 nan 8.310 nan 0.000 0.461 228 K N 1.002 121.366 120.400 -0.060 0.000 2.487 228 K HA 0.167 4.491 4.320 0.006 0.000 0.192 228 K C 0.560 177.160 176.600 -0.001 0.000 1.027 228 K CA 0.313 56.590 56.287 -0.016 0.000 1.054 228 K CB 0.328 32.837 32.500 0.015 0.000 0.824 228 K HN 0.553 nan 8.250 nan 0.000 0.510 229 T N -0.951 113.574 114.554 -0.049 0.000 2.648 229 T HA 0.078 4.432 4.350 0.006 0.000 0.304 229 T C -1.569 172.962 174.700 -0.282 0.000 1.312 229 T CA -0.589 61.445 62.100 -0.110 0.000 1.023 229 T CB 1.016 69.889 68.868 0.008 0.000 1.612 229 T HN 0.155 nan 8.240 nan 0.000 0.487 230 D N 0.189 120.214 120.400 -0.625 0.000 2.723 230 D HA -0.037 4.606 4.640 0.006 0.000 0.236 230 D C 0.131 176.206 176.300 -0.375 0.000 1.138 230 D CA 2.122 55.815 54.000 -0.512 0.000 0.676 230 D CB -1.508 39.198 40.800 -0.157 0.000 1.069 230 D HN 1.234 nan 8.370 nan 0.000 0.430 231 G N -0.703 107.856 108.800 -0.401 0.000 2.369 231 G HA2 0.412 4.376 3.960 0.006 0.000 0.293 231 G HA3 0.412 4.376 3.960 0.006 0.000 0.293 231 G C -1.546 173.441 174.900 0.145 0.000 1.301 231 G CA -0.344 44.736 45.100 -0.033 0.000 0.913 231 G HN 0.482 nan 8.290 nan 0.000 0.540 232 Y N -1.723 118.643 120.300 0.111 0.000 2.588 232 Y HA 0.804 5.357 4.550 0.006 0.000 0.343 232 Y C -0.222 175.750 175.900 0.119 0.000 1.065 232 Y CA -1.366 56.816 58.100 0.136 0.000 1.038 232 Y CB 0.969 39.556 38.460 0.211 0.000 1.297 232 Y HN 0.634 nan 8.280 nan 0.000 0.467 233 Q N 3.558 123.504 119.800 0.243 0.000 2.297 233 Q HA 0.289 4.632 4.340 0.006 0.000 0.267 233 Q C -2.435 173.710 176.000 0.242 0.000 1.006 233 Q CA -1.744 54.162 55.803 0.172 0.000 0.896 233 Q CB 0.443 29.278 28.738 0.162 0.000 1.186 233 Q HN 0.391 nan 8.270 nan 0.000 0.392 234 P HA -0.082 nan 4.420 nan 0.000 0.267 234 P C -0.522 176.862 177.300 0.141 0.000 1.200 234 P CA 0.243 63.454 63.100 0.185 0.000 0.772 234 P CB 0.736 32.520 31.700 0.139 0.000 0.855 235 T N -2.468 112.138 114.554 0.086 0.000 2.831 235 T HA 0.319 4.673 4.350 0.006 0.000 0.287 235 T C 1.116 175.583 174.700 -0.387 0.000 1.070 235 T CA -0.256 61.798 62.100 -0.076 0.000 1.010 235 T CB 0.577 69.431 68.868 -0.023 0.000 1.264 235 T HN 0.130 nan 8.240 nan 0.000 0.532 236 V N -0.035 119.606 119.914 -0.454 0.000 2.594 236 V HA -0.064 4.059 4.120 0.006 0.000 0.253 236 V C 2.542 178.379 176.094 -0.429 0.000 1.069 236 V CA 2.194 64.057 62.300 -0.728 0.000 1.082 236 V CB -1.858 29.801 31.823 -0.274 0.000 0.680 236 V HN 1.016 nan 8.190 nan 0.000 0.469 237 S N -0.016 115.561 115.700 -0.205 0.000 2.423 237 S HA -0.225 4.248 4.470 0.006 0.000 0.231 237 S C 1.626 176.347 174.600 0.202 0.000 1.014 237 S CA 1.376 59.563 58.200 -0.021 0.000 0.965 237 S CB -0.773 62.298 63.200 -0.214 0.000 0.785 237 S HN 0.675 nan 8.310 nan 0.000 0.495 238 D N 0.771 121.253 120.400 0.137 0.000 2.218 238 D HA -0.076 4.567 4.640 0.006 0.000 0.204 238 D C 1.362 177.872 176.300 0.350 0.000 0.976 238 D CA 1.006 55.192 54.000 0.310 0.000 0.853 238 D CB -0.272 40.782 40.800 0.423 0.000 0.939 238 D HN 0.475 nan 8.370 nan 0.000 0.481 239 Y N 0.720 121.128 120.300 0.179 0.000 2.293 239 Y HA -0.098 4.456 4.550 0.006 0.000 0.291 239 Y C 2.544 178.486 175.900 0.070 0.000 1.137 239 Y CA -0.119 58.052 58.100 0.119 0.000 1.202 239 Y CB -1.001 37.509 38.460 0.083 0.000 0.990 239 Y HN -0.131 nan 8.280 nan 0.000 0.537 240 V N -0.250 119.788 119.914 0.207 0.000 2.446 240 V HA -0.159 3.964 4.120 0.006 0.000 0.244 240 V C 2.364 178.383 176.094 -0.125 0.000 1.039 240 V CA 1.686 64.033 62.300 0.079 0.000 1.045 240 V CB -0.426 31.491 31.823 0.158 0.000 0.681 240 V HN 0.133 nan 8.190 nan 0.000 0.459 241 K N 0.642 120.903 120.400 -0.232 0.000 2.097 241 K HA -0.072 4.251 4.320 0.006 0.000 0.205 241 K C 0.262 176.348 176.600 -0.857 0.000 1.050 241 K CA 1.448 57.261 56.287 -0.790 0.000 0.938 241 K CB -0.181 31.714 32.500 -1.007 0.000 0.718 241 K HN 0.411 nan 8.250 nan 0.000 0.442 242 F N 1.438 121.359 119.950 -0.048 0.000 2.453 242 F HA 0.370 4.901 4.527 0.006 0.000 0.358 242 F C -2.322 173.484 175.800 0.010 0.000 1.129 242 F CA -3.112 54.880 58.000 -0.014 0.000 1.200 242 F CB 0.986 40.012 39.000 0.044 0.000 1.431 242 F HN -0.175 nan 8.300 nan 0.000 0.503 243 P HA 0.198 nan 4.420 nan 0.000 0.264 243 P C 0.981 178.323 177.300 0.070 0.000 1.193 243 P CA 1.031 64.165 63.100 0.057 0.000 0.763 243 P CB 0.866 32.567 31.700 0.003 0.000 0.810 244 G N 3.083 111.912 108.800 0.048 0.000 2.213 244 G HA2 -0.314 3.649 3.960 0.006 0.000 0.236 244 G HA3 -0.314 3.649 3.960 0.006 0.000 0.236 244 G C 0.915 175.823 174.900 0.013 0.000 0.991 244 G CA 0.151 45.261 45.100 0.018 0.000 0.629 244 G HN 0.549 nan 8.290 nan 0.000 0.517 245 I N 0.907 121.520 120.570 0.071 0.000 2.493 245 I HA 0.005 4.179 4.170 0.006 0.000 0.254 245 I C 2.381 178.488 176.117 -0.017 0.000 1.160 245 I CA 2.073 63.416 61.300 0.072 0.000 1.445 245 I CB -0.036 38.081 38.000 0.194 0.000 1.086 245 I HN 0.495 nan 8.210 nan 0.000 0.433 246 E N -0.029 120.079 120.200 -0.154 0.000 2.085 246 E HA -0.241 4.113 4.350 0.006 0.000 0.194 246 E C 1.882 178.311 176.600 -0.286 0.000 0.994 246 E CA 1.932 58.019 56.400 -0.522 0.000 0.801 246 E CB 0.051 29.231 29.700 -0.867 0.000 0.743 246 E HN 0.415 nan 8.360 nan 0.000 0.453 247 T N 0.874 115.324 114.554 -0.173 0.000 2.904 247 T HA -0.039 4.314 4.350 0.006 0.000 0.267 247 T C 1.738 176.384 174.700 -0.090 0.000 1.059 247 T CA 0.775 62.805 62.100 -0.117 0.000 1.137 247 T CB 0.013 68.832 68.868 -0.082 0.000 0.879 247 T HN 0.158 nan 8.240 nan 0.000 0.467 248 L N 0.064 121.242 121.223 -0.075 0.000 2.375 248 L HA 0.278 4.622 4.340 0.006 0.000 0.215 248 L C 0.632 177.457 176.870 -0.075 0.000 1.108 248 L CA 0.065 54.866 54.840 -0.065 0.000 0.830 248 L CB -0.291 41.739 42.059 -0.048 0.000 0.959 248 L HN 0.177 nan 8.230 nan 0.000 0.457 249 L N 2.465 123.645 121.223 -0.070 0.000 2.455 249 L HA 0.120 4.464 4.340 0.006 0.000 0.272 249 L C -1.746 175.063 176.870 -0.102 0.000 1.174 249 L CA -1.636 53.160 54.840 -0.073 0.000 0.869 249 L CB 0.223 42.274 42.059 -0.013 0.000 1.130 249 L HN -0.132 nan 8.230 nan 0.000 0.474 250 P HA 0.090 nan 4.420 nan 0.000 0.269 250 P C -2.300 174.914 177.300 -0.143 0.000 1.209 250 P CA -1.406 61.591 63.100 -0.171 0.000 0.776 250 P CB 0.223 31.758 31.700 -0.275 0.000 0.876 251 P HA -0.191 nan 4.420 nan 0.000 0.217 251 P C 1.116 178.376 177.300 -0.068 0.000 1.148 251 P CA 1.596 64.656 63.100 -0.067 0.000 0.828 251 P CB -0.348 31.321 31.700 -0.053 0.000 0.783 252 N N -0.363 118.257 118.700 -0.133 0.000 2.550 252 N HA -0.043 4.700 4.740 0.006 0.000 0.186 252 N C 1.099 176.546 175.510 -0.105 0.000 1.110 252 N CA 1.221 54.203 53.050 -0.113 0.000 0.912 252 N CB -1.045 37.354 38.487 -0.146 0.000 0.968 252 N HN 0.075 nan 8.380 nan 0.000 0.448 253 A N -0.720 122.012 122.820 -0.147 0.000 2.390 253 A HA 0.217 4.540 4.320 0.006 0.000 0.232 253 A C 0.363 177.979 177.584 0.053 0.000 1.233 253 A CA -0.331 51.681 52.037 -0.040 0.000 0.907 253 A CB 0.164 19.087 19.000 -0.128 0.000 0.967 253 A HN 0.139 nan 8.150 nan 0.000 0.512 254 K N -0.831 119.604 120.400 0.058 0.000 2.164 254 K HA 0.489 4.812 4.320 0.006 0.000 0.258 254 K C 0.705 177.369 176.600 0.107 0.000 0.951 254 K CA -0.036 56.324 56.287 0.121 0.000 0.844 254 K CB 1.412 33.994 32.500 0.137 0.000 1.099 254 K HN 0.464 nan 8.250 nan 0.000 0.435 255 G N 1.838 110.707 108.800 0.115 0.000 2.160 255 G HA2 -0.306 3.657 3.960 0.006 0.000 0.251 255 G HA3 -0.306 3.657 3.960 0.006 0.000 0.251 255 G C -0.071 174.874 174.900 0.075 0.000 1.008 255 G CA 0.182 45.334 45.100 0.087 0.000 0.724 255 G HN 0.609 nan 8.290 nan 0.000 0.514 256 Q N -0.771 119.081 119.800 0.087 0.000 2.417 256 Q HA 0.473 4.816 4.340 0.006 0.000 0.241 256 Q C 0.529 176.570 176.000 0.069 0.000 1.008 256 Q CA 0.122 55.976 55.803 0.085 0.000 0.901 256 Q CB 0.537 29.341 28.738 0.110 0.000 1.259 256 Q HN 0.218 nan 8.270 nan 0.000 0.489 257 N N 1.439 120.173 118.700 0.056 0.000 2.628 257 N HA 0.167 4.910 4.740 0.006 0.000 0.299 257 N C -1.694 173.835 175.510 0.033 0.000 1.834 257 N CA -0.001 53.075 53.050 0.042 0.000 0.871 257 N CB 0.547 39.054 38.487 0.033 0.000 1.377 257 N HN 0.387 nan 8.380 nan 0.000 0.493 258 I N 1.447 122.040 120.570 0.038 0.000 2.304 258 I HA 0.400 4.574 4.170 0.006 0.000 0.291 258 I C -0.066 176.063 176.117 0.021 0.000 1.018 258 I CA -0.104 61.211 61.300 0.025 0.000 1.260 258 I CB 0.397 38.411 38.000 0.024 0.000 1.390 258 I HN 0.086 nan 8.210 nan 0.000 0.475 259 T N 3.311 117.869 114.554 0.006 0.000 2.956 259 T HA 0.230 4.584 4.350 0.006 0.000 0.312 259 T C -0.310 174.385 174.700 -0.009 0.000 1.151 259 T CA -0.632 61.461 62.100 -0.012 0.000 1.024 259 T CB 2.105 70.954 68.868 -0.032 0.000 1.140 259 T HN 0.454 nan 8.240 nan 0.000 0.473 260 S N 1.856 117.545 115.700 -0.018 0.000 2.461 260 S HA 0.577 5.050 4.470 0.006 0.000 0.322 260 S C -0.545 173.991 174.600 -0.106 0.000 1.063 260 S CA -0.386 57.844 58.200 0.050 0.000 1.120 260 S CB -0.018 63.241 63.200 0.099 0.000 0.968 260 S HN 0.665 nan 8.310 nan 0.000 0.467 261 T N 5.682 120.161 114.554 -0.125 0.000 2.792 261 T HA 0.366 4.720 4.350 0.006 0.000 0.280 261 T C -0.662 173.772 174.700 -0.443 0.000 0.990 261 T CA -0.451 61.446 62.100 -0.338 0.000 0.960 261 T CB 1.037 69.753 68.868 -0.252 0.000 0.939 261 T HN 0.548 nan 8.240 nan 0.000 0.439 262 L N 3.960 124.826 121.223 -0.596 0.000 2.315 262 L HA 0.398 4.741 4.340 0.006 0.000 0.283 262 L C 0.279 176.826 176.870 -0.538 0.000 1.089 262 L CA 0.021 54.503 54.840 -0.597 0.000 0.833 262 L CB 0.239 42.030 42.059 -0.447 0.000 1.170 262 L HN 0.642 nan 8.230 nan 0.000 0.442 263 E N 5.776 125.669 120.200 -0.511 0.000 2.113 263 E HA 0.306 4.659 4.350 0.006 0.000 0.273 263 E C -1.128 175.259 176.600 -0.354 0.000 0.924 263 E CA -0.801 55.359 56.400 -0.399 0.000 0.764 263 E CB 0.844 30.380 29.700 -0.273 0.000 1.104 263 E HN 0.512 nan 8.360 nan 0.000 0.406 264 I N 4.960 125.296 120.570 -0.390 0.000 2.304 264 I HA 0.290 4.464 4.170 0.006 0.000 0.291 264 I C 0.232 176.309 176.117 -0.066 0.000 1.018 264 I CA -0.246 60.939 61.300 -0.193 0.000 1.260 264 I CB 0.768 38.623 38.000 -0.242 0.000 1.390 264 I HN 0.552 nan 8.210 nan 0.000 0.475 265 R N 5.917 126.427 120.500 0.015 0.000 2.343 265 R HA 0.312 4.656 4.340 0.006 0.000 0.320 265 R C -0.195 176.148 176.300 0.072 0.000 0.956 265 R CA -0.270 55.846 56.100 0.026 0.000 0.836 265 R CB 0.637 30.943 30.300 0.010 0.000 1.151 265 R HN 0.642 nan 8.270 nan 0.000 0.450 266 E N 1.522 121.770 120.200 0.079 0.000 2.297 266 E HA -0.254 4.099 4.350 0.006 0.000 0.228 266 E C -1.021 175.660 176.600 0.136 0.000 1.213 266 E CA 0.460 56.923 56.400 0.105 0.000 0.712 266 E CB -1.369 28.380 29.700 0.082 0.000 1.202 266 E HN 0.504 nan 8.360 nan 0.000 0.376 267 C N 0.110 119.507 119.300 0.161 0.000 2.454 267 C HA 0.727 5.191 4.460 0.006 0.000 0.336 267 C C 0.562 175.685 174.990 0.223 0.000 1.189 267 C CA -0.679 58.445 59.018 0.177 0.000 1.877 267 C CB 0.865 28.707 27.740 0.172 0.000 2.348 267 C HN 0.326 nan 8.230 nan 0.000 0.508 268 I N 1.711 122.411 120.570 0.217 0.000 2.465 268 I HA 0.533 4.706 4.170 0.006 0.000 0.291 268 I C 0.833 177.086 176.117 0.227 0.000 1.014 268 I CA 0.221 61.683 61.300 0.271 0.000 1.093 268 I CB 1.475 39.632 38.000 0.262 0.000 1.267 268 I HN 0.986 nan 8.210 nan 0.000 0.431 269 G N 4.375 113.336 108.800 0.268 0.000 2.212 269 G HA2 -0.158 3.805 3.960 0.006 0.000 0.255 269 G HA3 -0.158 3.805 3.960 0.006 0.000 0.255 269 G C -0.416 174.587 174.900 0.172 0.000 1.062 269 G CA -0.355 44.868 45.100 0.206 0.000 0.815 269 G HN 0.418 nan 8.290 nan 0.000 0.497 270 V N 0.053 120.091 119.914 0.208 0.000 2.459 270 V HA 0.595 4.719 4.120 0.006 0.000 0.295 270 V C 0.203 176.454 176.094 0.261 0.000 1.029 270 V CA -0.681 61.746 62.300 0.212 0.000 0.874 270 V CB 1.852 33.814 31.823 0.231 0.000 0.985 270 V HN 0.400 nan 8.190 nan 0.000 0.438 271 E N 3.036 123.385 120.200 0.249 0.000 2.176 271 E HA 0.539 4.893 4.350 0.006 0.000 0.267 271 E C -1.451 175.358 176.600 0.349 0.000 0.893 271 E CA -0.659 55.918 56.400 0.295 0.000 0.761 271 E CB 2.662 32.579 29.700 0.362 0.000 1.133 271 E HN 0.417 nan 8.360 nan 0.000 0.409 272 V N 4.287 124.384 119.914 0.304 0.000 2.350 272 V HA 0.210 4.334 4.120 0.006 0.000 0.276 272 V C -0.270 175.881 176.094 0.095 0.000 1.028 272 V CA -0.512 61.924 62.300 0.227 0.000 0.860 272 V CB 0.668 32.611 31.823 0.200 0.000 0.990 272 V HN 0.632 nan 8.190 nan 0.000 0.453 273 H N 5.152 124.247 119.070 0.041 0.000 2.495 273 H HA 0.488 5.047 4.556 0.006 0.000 0.348 273 H C 0.188 175.522 175.328 0.009 0.000 1.113 273 H CA -0.712 55.351 56.048 0.026 0.000 1.195 273 H CB 1.403 31.187 29.762 0.037 0.000 1.521 273 H HN 0.577 nan 8.280 nan 0.000 0.509 274 R N 0.144 120.690 120.500 0.076 0.000 3.525 274 R HA -0.157 4.186 4.340 0.006 0.000 0.276 274 R C -0.134 176.184 176.300 0.030 0.000 1.116 274 R CA 0.381 56.518 56.100 0.062 0.000 0.745 274 R CB -1.654 28.705 30.300 0.099 0.000 1.185 274 R HN 0.603 nan 8.270 nan 0.000 0.454 275 A N 0.527 123.301 122.820 -0.076 0.000 2.386 275 A HA 0.594 4.917 4.320 0.006 0.000 0.248 275 A C 0.564 178.104 177.584 -0.075 0.000 1.082 275 A CA 0.479 52.428 52.037 -0.147 0.000 0.789 275 A CB 1.305 19.933 19.000 -0.620 0.000 1.025 275 A HN 0.303 nan 8.150 nan 0.000 0.490 276 S N -0.819 114.909 115.700 0.047 0.000 2.819 276 S HA 0.903 5.376 4.470 0.006 0.000 0.299 276 S C -0.210 174.235 174.600 -0.258 0.000 1.192 276 S CA 0.293 58.495 58.200 0.004 0.000 0.847 276 S CB 1.466 64.735 63.200 0.115 0.000 1.224 276 S HN 2.489 nan 8.310 nan 0.000 0.537 277 G N -0.042 108.350 108.800 -0.680 0.000 2.359 277 G HA2 0.344 4.307 3.960 0.006 0.000 0.293 277 G HA3 0.344 4.307 3.960 0.006 0.000 0.293 277 G C -2.533 172.074 174.900 -0.488 0.000 1.300 277 G CA -0.753 43.652 45.100 -1.159 0.000 0.888 277 G HN 0.785 nan 8.290 nan 0.000 0.541 278 L N 0.636 121.688 121.223 -0.285 0.000 2.381 278 L HA 0.565 4.908 4.340 0.006 0.000 0.274 278 L C 0.747 177.620 176.870 0.004 0.000 0.988 278 L CA -0.891 53.941 54.840 -0.013 0.000 0.824 278 L CB 1.829 43.955 42.059 0.111 0.000 1.263 278 L HN 0.711 nan 8.230 nan 0.000 0.410 279 M N 1.133 120.754 119.600 0.036 0.000 2.302 279 M HA -0.200 4.284 4.480 0.006 0.000 0.200 279 M C -0.102 176.187 176.300 -0.018 0.000 0.366 279 M CA 0.734 56.051 55.300 0.030 0.000 0.440 279 M CB -1.804 30.812 32.600 0.026 0.000 1.475 279 M HN 0.719 nan 8.290 nan 0.000 0.905 280 A N -0.097 122.698 122.820 -0.042 0.000 2.312 280 A HA 0.873 5.196 4.320 0.006 0.000 0.326 280 A C 0.708 178.164 177.584 -0.214 0.000 1.172 280 A CA 0.318 52.256 52.037 -0.165 0.000 0.821 280 A CB 1.253 20.161 19.000 -0.152 0.000 1.166 280 A HN 0.736 nan 8.150 nan 0.000 0.493 281 G N -0.261 108.245 108.800 -0.490 0.000 2.619 281 G HA2 0.673 4.636 3.960 0.006 0.000 0.296 281 G HA3 0.673 4.636 3.960 0.006 0.000 0.296 281 G C -1.516 172.767 174.900 -1.029 0.000 1.334 281 G CA -0.491 44.317 45.100 -0.487 0.000 0.934 281 G HN 0.455 nan 8.290 nan 0.000 0.476 282 F N 0.305 120.152 119.950 -0.171 0.000 2.579 282 F HA 0.529 5.060 4.527 0.006 0.000 0.325 282 F C -0.465 175.125 175.800 -0.349 0.000 1.162 282 F CA -0.790 57.042 58.000 -0.281 0.000 0.946 282 F CB 2.452 41.330 39.000 -0.203 0.000 1.211 282 F HN 0.383 nan 8.300 nan 0.000 0.447 283 L N 4.469 125.468 121.223 -0.374 0.000 2.356 283 L HA 0.682 5.025 4.340 0.006 0.000 0.277 283 L C -1.778 174.789 176.870 -0.505 0.000 0.996 283 L CA -0.611 54.020 54.840 -0.349 0.000 0.822 283 L CB 0.861 42.759 42.059 -0.270 0.000 1.256 283 L HN 0.378 nan 8.230 nan 0.000 0.413 284 F N 4.589 124.340 119.950 -0.332 0.000 2.332 284 F HA 0.546 5.076 4.527 0.005 0.000 0.368 284 F C 0.300 176.013 175.800 -0.144 0.000 1.110 284 F CA -0.470 57.406 58.000 -0.207 0.000 1.087 284 F CB 1.047 39.923 39.000 -0.207 0.000 1.235 284 F HN 0.444 nan 8.300 nan 0.000 0.470 285 R N 1.954 122.457 120.500 0.006 0.000 2.265 285 R HA 0.567 4.911 4.340 0.006 0.000 0.328 285 R C 0.739 177.035 176.300 -0.007 0.000 0.969 285 R CA 0.001 56.081 56.100 -0.032 0.000 0.832 285 R CB 1.025 31.282 30.300 -0.072 0.000 1.139 285 R HN 0.849 nan 8.270 nan 0.000 0.457 286 G N 2.991 111.770 108.800 -0.035 0.000 2.249 286 G HA2 -0.284 3.680 3.960 0.006 0.000 0.273 286 G HA3 -0.284 3.680 3.960 0.006 0.000 0.273 286 G C -0.126 174.746 174.900 -0.046 0.000 1.036 286 G CA 0.271 45.347 45.100 -0.039 0.000 0.824 286 G HN 0.635 nan 8.290 nan 0.000 0.504 287 C N -0.794 118.447 119.300 -0.099 0.000 2.358 287 C HA 0.888 5.351 4.460 0.006 0.000 0.354 287 C C 0.333 175.056 174.990 -0.444 0.000 1.183 287 C CA -0.649 58.344 59.018 -0.043 0.000 2.150 287 C CB 1.216 29.076 27.740 0.201 0.000 2.361 287 C HN 0.619 nan 8.230 nan 0.000 0.535 288 H N -1.069 118.027 119.070 0.042 0.000 2.851 288 H HA 0.507 5.066 4.556 0.005 0.000 0.372 288 H C -0.308 174.986 175.328 -0.056 0.000 1.158 288 H CA -0.708 55.238 56.048 -0.169 0.000 1.159 288 H CB 0.539 30.209 29.762 -0.153 0.000 1.757 288 H HN 0.571 nan 8.280 nan 0.000 0.546 289 F N -1.148 118.865 119.950 0.104 0.000 3.091 289 F HA -0.277 4.253 4.527 0.006 0.000 0.288 289 F C -0.318 175.522 175.800 0.067 0.000 0.907 289 F CA -0.127 57.921 58.000 0.081 0.000 1.028 289 F CB -2.229 36.830 39.000 0.098 0.000 1.022 289 F HN 0.356 nan 8.300 nan 0.000 0.665 290 C N 0.600 119.933 119.300 0.056 0.000 2.454 290 C HA 0.782 5.245 4.460 0.006 0.000 0.336 290 C C 0.405 175.341 174.990 -0.091 0.000 1.189 290 C CA -1.119 57.927 59.018 0.046 0.000 1.877 290 C CB 2.020 29.818 27.740 0.096 0.000 2.348 290 C HN 0.309 nan 8.230 nan 0.000 0.508 291 K N 1.524 121.905 120.400 -0.032 0.000 2.464 291 K HA 0.542 4.866 4.320 0.006 0.000 0.253 291 K C -1.222 175.366 176.600 -0.020 0.000 0.933 291 K CA -0.687 55.586 56.287 -0.023 0.000 0.801 291 K CB 2.025 34.527 32.500 0.002 0.000 1.271 291 K HN 0.485 nan 8.250 nan 0.000 0.430 292 M N 3.355 122.963 119.600 0.014 0.000 2.080 292 M HA 0.227 4.710 4.480 0.006 0.000 0.350 292 M C -1.639 174.607 176.300 -0.089 0.000 1.143 292 M CA -0.520 54.781 55.300 0.001 0.000 1.064 292 M CB 0.860 33.474 32.600 0.023 0.000 1.429 292 M HN 0.317 nan 8.290 nan 0.000 0.418 293 V N 5.005 124.782 119.914 -0.229 0.000 2.459 293 V HA 0.393 4.517 4.120 0.006 0.000 0.295 293 V C -0.194 175.792 176.094 -0.181 0.000 1.029 293 V CA -0.633 61.485 62.300 -0.303 0.000 0.874 293 V CB 1.659 33.031 31.823 -0.753 0.000 0.985 293 V HN 0.873 nan 8.190 nan 0.000 0.438 294 D N 2.220 122.592 120.400 -0.047 0.000 2.689 294 D HA -0.180 4.464 4.640 0.006 0.000 0.237 294 D C 0.655 176.968 176.300 0.022 0.000 1.148 294 D CA 1.209 55.222 54.000 0.021 0.000 0.656 294 D CB -0.709 40.115 40.800 0.040 0.000 1.050 294 D HN 1.012 nan 8.370 nan 0.000 0.426 295 A N 0.785 123.622 122.820 0.027 0.000 2.580 295 A HA 0.042 4.365 4.320 0.006 0.000 0.244 295 A C 1.021 178.629 177.584 0.040 0.000 1.045 295 A CA 0.277 52.314 52.037 0.001 0.000 0.761 295 A CB 0.158 19.189 19.000 0.052 0.000 0.962 295 A HN 0.246 nan 8.150 nan 0.000 0.512 296 N N 2.050 120.766 118.700 0.025 0.000 3.250 296 N HA 0.032 4.775 4.740 0.006 0.000 0.307 296 N C 0.173 175.725 175.510 0.069 0.000 1.355 296 N CA 0.061 53.145 53.050 0.056 0.000 1.192 296 N CB -0.835 37.697 38.487 0.074 0.000 1.478 296 N HN 0.676 nan 8.380 nan 0.000 0.543 297 N N 0.317 119.056 118.700 0.065 0.000 2.714 297 N HA -0.129 4.615 4.740 0.006 0.000 0.253 297 N C -2.532 173.036 175.510 0.098 0.000 1.024 297 N CA 0.230 53.324 53.050 0.073 0.000 0.726 297 N CB -0.358 38.164 38.487 0.058 0.000 0.908 297 N HN 0.416 nan 8.380 nan 0.000 0.542 298 P HA 0.055 nan 4.420 nan 0.000 0.269 298 P C -0.304 177.089 177.300 0.155 0.000 1.209 298 P CA 0.045 63.218 63.100 0.121 0.000 0.776 298 P CB 1.066 32.906 31.700 0.233 0.000 0.876 299 S N 1.730 117.525 115.700 0.157 0.000 2.452 299 S HA 0.520 4.994 4.470 0.006 0.000 0.284 299 S C 0.559 175.280 174.600 0.201 0.000 1.171 299 S CA -0.542 57.812 58.200 0.256 0.000 1.064 299 S CB -0.232 63.149 63.200 0.302 0.000 0.967 299 S HN 0.584 nan 8.310 nan 0.000 0.484 300 G N 3.024 111.964 108.800 0.234 0.000 2.572 300 G HA2 0.560 4.523 3.960 0.006 0.000 0.261 300 G HA3 0.560 4.523 3.960 0.006 0.000 0.261 300 G C 0.474 175.460 174.900 0.143 0.000 1.197 300 G CA -0.192 45.008 45.100 0.166 0.000 0.870 300 G HN 0.913 nan 8.290 nan 0.000 0.548 301 G N -0.645 108.208 108.800 0.089 0.000 3.099 301 G HA2 0.400 4.364 3.960 0.006 0.000 0.151 301 G HA3 0.400 4.364 3.960 0.006 0.000 0.151 301 G C 1.056 176.010 174.900 0.090 0.000 1.265 301 G CA 0.258 45.406 45.100 0.080 0.000 0.981 301 G HN 0.640 nan 8.290 nan 0.000 0.601 302 K N -0.096 120.344 120.400 0.067 0.000 2.103 302 K HA 0.035 4.358 4.320 0.006 0.000 0.204 302 K C 0.404 177.033 176.600 0.049 0.000 1.052 302 K CA 1.026 57.356 56.287 0.071 0.000 0.945 302 K CB -0.193 32.341 32.500 0.057 0.000 0.722 302 K HN 0.320 nan 8.250 nan 0.000 0.443 303 D N 0.016 120.430 120.400 0.024 0.000 2.423 303 D HA 0.223 4.866 4.640 0.006 0.000 0.255 303 D C -0.011 176.302 176.300 0.021 0.000 1.174 303 D CA 0.108 54.116 54.000 0.013 0.000 1.008 303 D CB 0.567 41.354 40.800 -0.023 0.000 1.101 303 D HN 0.309 nan 8.370 nan 0.000 0.516 304 G N -0.051 108.767 108.800 0.029 0.000 2.474 304 G HA2 0.075 4.038 3.960 0.006 0.000 0.233 304 G HA3 0.075 4.038 3.960 0.006 0.000 0.233 304 G C 1.284 176.201 174.900 0.028 0.000 1.278 304 G CA -0.265 44.860 45.100 0.041 0.000 0.861 304 G HN 0.450 nan 8.290 nan 0.000 0.567 305 I N 0.916 121.528 120.570 0.070 0.000 2.286 305 I HA 0.048 4.221 4.170 0.006 0.000 0.245 305 I C 0.655 176.859 176.117 0.145 0.000 1.104 305 I CA 1.105 62.478 61.300 0.122 0.000 1.397 305 I CB -0.151 37.959 38.000 0.183 0.000 1.072 305 I HN 0.263 nan 8.210 nan 0.000 0.417 306 I N 0.313 120.915 120.570 0.054 0.000 2.468 306 I HA 0.264 4.438 4.170 0.006 0.000 0.285 306 I C -0.928 175.073 176.117 -0.192 0.000 1.039 306 I CA -0.161 61.112 61.300 -0.046 0.000 1.074 306 I CB 1.970 39.907 38.000 -0.106 0.000 1.228 306 I HN -0.163 nan 8.210 nan 0.000 0.436 307 T N 5.673 120.055 114.554 -0.287 0.000 2.841 307 T HA 0.543 4.897 4.350 0.006 0.000 0.285 307 T C -0.769 173.621 174.700 -0.516 0.000 0.991 307 T CA -0.409 61.493 62.100 -0.331 0.000 0.966 307 T CB 0.968 69.711 68.868 -0.209 0.000 0.962 307 T HN 0.097 nan 8.240 nan 0.000 0.438 308 F N 2.631 122.375 119.950 -0.343 0.000 2.332 308 F HA 0.396 4.926 4.527 0.005 0.000 0.368 308 F C 0.695 176.373 175.800 -0.204 0.000 1.110 308 F CA -0.831 57.010 58.000 -0.265 0.000 1.087 308 F CB 1.077 39.824 39.000 -0.422 0.000 1.235 308 F HN 0.385 nan 8.300 nan 0.000 0.470 309 E N 3.235 123.409 120.200 -0.043 0.000 2.155 309 E HA 0.300 4.653 4.350 0.006 0.000 0.264 309 E C -1.065 175.471 176.600 -0.106 0.000 0.886 309 E CA -0.417 55.907 56.400 -0.126 0.000 0.752 309 E CB 0.941 30.523 29.700 -0.197 0.000 1.133 309 E HN 0.635 nan 8.360 nan 0.000 0.414 310 N N 4.609 123.230 118.700 -0.131 0.000 2.599 310 N HA 0.198 4.941 4.740 0.006 0.000 0.309 310 N C 0.686 176.068 175.510 -0.214 0.000 1.743 310 N CA -0.053 52.906 53.050 -0.152 0.000 0.918 310 N CB 0.634 39.035 38.487 -0.144 0.000 1.339 310 N HN 0.390 nan 8.380 nan 0.000 0.493 311 L N -0.952 120.150 121.223 -0.202 0.000 2.201 311 L HA 0.063 4.407 4.340 0.006 0.000 0.212 311 L C 0.327 177.090 176.870 -0.177 0.000 1.105 311 L CA 0.932 55.643 54.840 -0.216 0.000 0.775 311 L CB -0.023 41.925 42.059 -0.185 0.000 0.913 311 L HN 0.131 nan 8.230 nan 0.000 0.440 312 S N -1.281 114.343 115.700 -0.126 0.000 2.578 312 S HA 0.706 5.180 4.470 0.006 0.000 0.301 312 S C 0.351 174.922 174.600 -0.048 0.000 1.091 312 S CA -0.107 58.045 58.200 -0.080 0.000 1.032 312 S CB 1.869 65.038 63.200 -0.052 0.000 1.064 312 S HN 0.470 nan 8.310 nan 0.000 0.508 313 G N 2.285 111.075 108.800 -0.017 0.000 2.593 313 G HA2 -0.161 3.803 3.960 0.006 0.000 0.237 313 G HA3 -0.161 3.803 3.960 0.006 0.000 0.237 313 G C -1.296 173.634 174.900 0.051 0.000 1.312 313 G CA -0.478 44.644 45.100 0.036 0.000 0.896 313 G HN 0.652 nan 8.290 nan 0.000 0.574 314 D N 0.072 120.549 120.400 0.129 0.000 2.362 314 D HA 0.364 5.008 4.640 0.006 0.000 0.242 314 D C 0.582 177.045 176.300 0.272 0.000 1.132 314 D CA 0.017 54.127 54.000 0.184 0.000 0.907 314 D CB 0.218 41.077 40.800 0.098 0.000 1.195 314 D HN 0.435 nan 8.370 nan 0.000 0.429 315 W N 0.918 122.274 121.300 0.093 0.000 2.391 315 W HA 0.207 4.868 4.660 0.003 0.000 0.339 315 W C 1.435 178.036 176.519 0.136 0.000 1.252 315 W CA 0.091 57.483 57.345 0.077 0.000 1.304 315 W CB 0.062 29.534 29.460 0.020 0.000 1.179 315 W HN 0.258 nan 8.180 nan 0.000 0.567 316 G N 2.990 111.907 108.800 0.195 0.000 2.432 316 G HA2 0.337 4.301 3.960 0.006 0.000 0.239 316 G HA3 0.337 4.301 3.960 0.006 0.000 0.239 316 G C -0.860 174.055 174.900 0.026 0.000 1.291 316 G CA -0.331 44.754 45.100 -0.025 0.000 0.863 316 G HN 0.443 nan 8.290 nan 0.000 0.560 317 K N 0.441 120.772 120.400 -0.114 0.000 2.546 317 K HA 0.534 4.857 4.320 0.006 0.000 0.264 317 K C 0.539 176.711 176.600 -0.713 0.000 0.937 317 K CA -0.058 56.041 56.287 -0.312 0.000 0.833 317 K CB 1.424 33.791 32.500 -0.222 0.000 1.378 317 K HN 1.305 nan 8.250 nan 0.000 0.432 318 G N 1.578 110.036 108.800 -0.570 0.000 2.148 318 G HA2 -0.227 3.737 3.960 0.006 0.000 0.254 318 G HA3 -0.227 3.737 3.960 0.006 0.000 0.254 318 G C -0.753 173.935 174.900 -0.354 0.000 0.981 318 G CA 0.100 44.966 45.100 -0.391 0.000 0.670 318 G HN 0.542 nan 8.290 nan 0.000 0.528 319 N N 0.239 118.562 118.700 -0.629 0.000 2.422 319 N HA 0.619 5.363 4.740 0.006 0.000 0.266 319 N C -0.825 174.133 175.510 -0.920 0.000 1.007 319 N CA 0.071 52.584 53.050 -0.895 0.000 0.941 319 N CB 0.883 38.626 38.487 -1.240 0.000 1.115 319 N HN 0.293 nan 8.380 nan 0.000 0.492 320 Y N -0.412 119.495 120.300 -0.656 0.000 2.512 320 Y HA 0.403 4.958 4.550 0.007 0.000 0.348 320 Y C 0.041 175.881 175.900 -0.100 0.000 0.990 320 Y CA -1.054 56.879 58.100 -0.279 0.000 1.033 320 Y CB 1.555 39.916 38.460 -0.165 0.000 1.259 320 Y HN 0.076 nan 8.280 nan 0.000 0.461 321 V N 5.042 125.080 119.914 0.207 0.000 2.350 321 V HA 0.349 4.472 4.120 0.006 0.000 0.276 321 V C -0.461 175.683 176.094 0.083 0.000 1.028 321 V CA -0.516 61.829 62.300 0.075 0.000 0.860 321 V CB 0.642 32.373 31.823 -0.153 0.000 0.990 321 V HN 0.455 nan 8.190 nan 0.000 0.453 322 I N 4.585 125.183 120.570 0.047 0.000 2.382 322 I HA 0.702 4.875 4.170 0.006 0.000 0.286 322 I C 0.727 176.888 176.117 0.074 0.000 1.002 322 I CA 0.166 61.492 61.300 0.043 0.000 1.135 322 I CB 0.725 38.696 38.000 -0.048 0.000 1.288 322 I HN 0.860 nan 8.210 nan 0.000 0.448 323 G N 4.451 113.338 108.800 0.146 0.000 2.796 323 G HA2 0.260 4.224 3.960 0.006 0.000 0.226 323 G HA3 0.260 4.224 3.960 0.006 0.000 0.226 323 G C 0.200 175.243 174.900 0.239 0.000 1.381 323 G CA 0.116 45.309 45.100 0.155 0.000 0.867 323 G HN 1.670 nan 8.290 nan 0.000 0.552 324 G N -1.090 107.806 108.800 0.160 0.000 2.741 324 G HA2 0.421 4.384 3.960 0.006 0.000 0.222 324 G HA3 0.421 4.384 3.960 0.006 0.000 0.222 324 G C -0.061 174.913 174.900 0.124 0.000 1.364 324 G CA 1.303 46.492 45.100 0.149 0.000 0.866 324 G HN 2.745 nan 8.290 nan 0.000 0.555 325 R N -2.014 118.539 120.500 0.087 0.000 2.716 325 R HA 0.819 5.162 4.340 0.006 0.000 0.271 325 R C -0.436 175.891 176.300 0.046 0.000 1.028 325 R CA -0.260 55.779 56.100 -0.101 0.000 0.883 325 R CB 1.374 31.598 30.300 -0.127 0.000 1.250 325 R HN 1.634 nan 8.270 nan 0.000 0.465 326 T N -1.484 113.063 114.554 -0.011 0.000 2.906 326 T HA 0.694 5.047 4.350 0.006 0.000 0.295 326 T C -0.687 174.031 174.700 0.029 0.000 1.075 326 T CA -0.838 61.319 62.100 0.095 0.000 1.005 326 T CB 2.009 71.015 68.868 0.229 0.000 1.136 326 T HN 0.498 nan 8.240 nan 0.000 0.498 327 S N 0.970 116.692 115.700 0.038 0.000 2.536 327 S HA 0.758 5.232 4.470 0.006 0.000 0.287 327 S C -1.325 173.246 174.600 -0.048 0.000 1.101 327 S CA -0.571 57.560 58.200 -0.114 0.000 0.950 327 S CB 0.482 63.544 63.200 -0.229 0.000 1.056 327 S HN 0.891 nan 8.310 nan 0.000 0.481 328 Y N 0.084 120.443 120.300 0.098 0.000 2.916 328 Y HA -0.046 4.508 4.550 0.006 0.000 0.465 328 Y C 0.811 176.767 175.900 0.092 0.000 1.210 328 Y CA 0.910 59.081 58.100 0.118 0.000 2.458 328 Y CB -1.549 37.045 38.460 0.224 0.000 1.246 328 Y HN 1.740 nan 8.280 nan 0.000 0.635 329 G N -1.018 107.975 108.800 0.322 0.000 2.719 329 G HA2 0.115 4.079 3.960 0.006 0.000 0.686 329 G HA3 0.115 4.079 3.960 0.006 0.000 0.686 329 G C 0.330 175.287 174.900 0.095 0.000 1.201 329 G CA -0.021 45.188 45.100 0.182 0.000 0.768 329 G HN 1.187 nan 8.290 nan 0.000 0.629 330 S N -0.475 115.285 115.700 0.099 0.000 2.436 330 S HA 0.207 4.681 4.470 0.006 0.000 0.228 330 S C 1.764 176.305 174.600 -0.098 0.000 1.014 330 S CA 1.956 60.175 58.200 0.033 0.000 0.950 330 S CB -0.199 63.100 63.200 0.165 0.000 0.784 330 S HN 1.791 nan 8.310 nan 0.000 0.504 331 V N -2.342 117.542 119.914 -0.051 0.000 5.412 331 V HA 0.599 4.722 4.120 0.006 0.000 0.289 331 V C 0.012 176.075 176.094 -0.052 0.000 1.523 331 V CA -0.909 61.345 62.300 -0.076 0.000 0.771 331 V CB 0.589 32.387 31.823 -0.042 0.000 1.379 331 V HN 0.003 nan 8.190 nan 0.000 0.431 332 S N 0.564 116.250 115.700 -0.024 0.000 2.601 332 S HA 0.406 4.880 4.470 0.006 0.000 0.271 332 S C 1.150 175.786 174.600 0.060 0.000 1.305 332 S CA 0.131 58.332 58.200 0.002 0.000 1.022 332 S CB 1.357 64.555 63.200 -0.004 0.000 0.940 332 S HN 0.750 nan 8.310 nan 0.000 0.525 333 S N 1.412 117.166 115.700 0.090 0.000 2.345 333 S HA 0.180 4.654 4.470 0.006 0.000 0.219 333 S C 0.716 175.406 174.600 0.151 0.000 1.031 333 S CA 0.612 58.912 58.200 0.167 0.000 0.984 333 S CB -0.018 63.344 63.200 0.269 0.000 0.874 333 S HN 0.873 nan 8.310 nan 0.000 0.451 334 A N 1.604 124.498 122.820 0.124 0.000 2.374 334 A HA 0.690 5.014 4.320 0.006 0.000 0.305 334 A C -0.675 176.970 177.584 0.102 0.000 1.053 334 A CA -0.793 51.251 52.037 0.012 0.000 0.726 334 A CB 1.172 20.085 19.000 -0.145 0.000 1.229 334 A HN 0.366 nan 8.150 nan 0.000 0.431 335 Q N 0.890 120.699 119.800 0.015 0.000 2.435 335 Q HA 0.797 5.140 4.340 0.006 0.000 0.282 335 Q C -2.022 173.956 176.000 -0.036 0.000 1.020 335 Q CA -0.681 55.231 55.803 0.182 0.000 0.820 335 Q CB 1.699 30.634 28.738 0.328 0.000 1.436 335 Q HN 0.456 nan 8.270 nan 0.000 0.395 336 F N 0.820 120.926 119.950 0.261 0.000 2.556 336 F HA 0.594 5.124 4.527 0.005 0.000 0.314 336 F C -1.181 174.694 175.800 0.125 0.000 1.106 336 F CA -0.813 57.302 58.000 0.192 0.000 0.911 336 F CB 2.018 41.139 39.000 0.201 0.000 1.190 336 F HN 0.400 nan 8.300 nan 0.000 0.448 337 L N 2.634 123.933 121.223 0.126 0.000 2.381 337 L HA 0.570 4.913 4.340 0.006 0.000 0.274 337 L C 0.280 177.141 176.870 -0.016 0.000 0.988 337 L CA -0.776 54.057 54.840 -0.013 0.000 0.824 337 L CB 1.853 43.737 42.059 -0.292 0.000 1.263 337 L HN 0.619 nan 8.230 nan 0.000 0.410 338 R N 1.955 122.437 120.500 -0.029 0.000 3.333 338 R HA -0.202 4.142 4.340 0.006 0.000 0.256 338 R C -0.751 175.564 176.300 0.026 0.000 1.010 338 R CA 0.373 56.297 56.100 -0.293 0.000 0.680 338 R CB -1.042 28.866 30.300 -0.653 0.000 1.102 338 R HN 0.827 nan 8.270 nan 0.000 0.440 339 N N 0.481 119.381 118.700 0.333 0.000 2.405 339 N HA 0.215 4.958 4.740 0.006 0.000 0.299 339 N C -1.136 174.669 175.510 0.492 0.000 1.075 339 N CA -0.707 52.563 53.050 0.367 0.000 0.884 339 N CB 1.340 39.967 38.487 0.233 0.000 1.194 339 N HN 0.175 nan 8.380 nan 0.000 0.491 340 N N 0.620 119.524 118.700 0.341 0.000 2.519 340 N HA 0.217 4.961 4.740 0.006 0.000 0.286 340 N C 0.385 175.886 175.510 -0.015 0.000 1.079 340 N CA -0.409 52.720 53.050 0.131 0.000 0.878 340 N CB 1.406 39.818 38.487 -0.126 0.000 1.375 340 N HN 0.684 nan 8.380 nan 0.000 0.514 341 G N 1.221 109.990 108.800 -0.050 0.000 2.679 341 G HA2 0.315 4.279 3.960 0.006 0.000 0.212 341 G HA3 0.315 4.279 3.960 0.006 0.000 0.212 341 G C 0.774 175.621 174.900 -0.088 0.000 1.137 341 G CA 0.439 45.471 45.100 -0.114 0.000 0.787 341 G HN 1.015 nan 8.290 nan 0.000 0.534 342 G N -0.828 107.898 108.800 -0.124 0.000 2.855 342 G HA2 -0.200 3.764 3.960 0.006 0.000 0.352 342 G HA3 -0.200 3.764 3.960 0.006 0.000 0.352 342 G C 0.397 175.251 174.900 -0.078 0.000 1.415 342 G CA -0.154 44.814 45.100 -0.220 0.000 0.871 342 G HN 0.123 nan 8.290 nan 0.000 0.543 343 F N 1.091 121.024 119.950 -0.029 0.000 2.269 343 F HA -0.019 4.512 4.527 0.006 0.000 0.301 343 F C 2.767 178.560 175.800 -0.012 0.000 1.082 343 F CA 1.885 59.871 58.000 -0.022 0.000 1.360 343 F CB -0.434 38.552 39.000 -0.023 0.000 1.041 343 F HN 0.700 nan 8.300 nan 0.000 0.512 344 E N 0.776 121.060 120.200 0.141 0.000 2.463 344 E HA -0.225 4.128 4.350 0.006 0.000 0.201 344 E C 0.093 176.734 176.600 0.068 0.000 1.045 344 E CA 0.456 56.911 56.400 0.092 0.000 0.872 344 E CB -0.455 29.290 29.700 0.076 0.000 0.797 344 E HN 0.235 nan 8.360 nan 0.000 0.538 345 R N 1.222 121.750 120.500 0.047 0.000 3.333 345 R HA -0.162 4.182 4.340 0.006 0.000 0.256 345 R C -0.706 175.575 176.300 -0.031 0.000 1.010 345 R CA 1.019 57.121 56.100 0.004 0.000 0.680 345 R CB -2.890 27.423 30.300 0.021 0.000 1.102 345 R HN 0.281 nan 8.270 nan 0.000 0.440 346 D N 0.604 120.972 120.400 -0.054 0.000 2.631 346 D HA 0.472 5.116 4.640 0.006 0.000 0.227 346 D C 0.616 176.640 176.300 -0.459 0.000 1.146 346 D CA 1.102 55.074 54.000 -0.046 0.000 1.009 346 D CB 0.152 41.001 40.800 0.082 0.000 1.057 346 D HN 0.583 nan 8.370 nan 0.000 0.509 347 G N -0.347 107.904 108.800 -0.914 0.000 2.336 347 G HA2 0.542 4.505 3.960 0.006 0.000 0.300 347 G HA3 0.542 4.505 3.960 0.006 0.000 0.300 347 G C -0.102 174.169 174.900 -1.049 0.000 1.375 347 G CA 0.004 44.237 45.100 -1.445 0.000 0.885 347 G HN 0.730 nan 8.290 nan 0.000 0.599 348 G N -2.249 105.987 108.800 -0.941 0.000 2.295 348 G HA2 0.433 4.397 3.960 0.006 0.000 0.195 348 G HA3 0.433 4.397 3.960 0.006 0.000 0.195 348 G C -1.251 173.490 174.900 -0.264 0.000 1.269 348 G CA 0.549 45.114 45.100 -0.892 0.000 1.170 348 G HN 1.873 nan 8.290 nan 0.000 0.511 349 V N 0.855 120.638 119.914 -0.218 0.000 2.525 349 V HA 0.703 4.827 4.120 0.006 0.000 0.299 349 V C -0.207 175.983 176.094 0.160 0.000 1.034 349 V CA -0.374 62.001 62.300 0.125 0.000 0.863 349 V CB 1.294 33.328 31.823 0.353 0.000 0.999 349 V HN 0.718 nan 8.190 nan 0.000 0.423 350 I N 3.294 123.975 120.570 0.185 0.000 2.499 350 I HA 0.665 4.838 4.170 0.006 0.000 0.288 350 I C 0.889 177.120 176.117 0.191 0.000 1.048 350 I CA -0.451 60.946 61.300 0.163 0.000 1.062 350 I CB 2.048 40.106 38.000 0.096 0.000 1.238 350 I HN 0.807 nan 8.210 nan 0.000 0.426 351 G N 4.259 113.180 108.800 0.201 0.000 2.147 351 G HA2 -0.297 3.666 3.960 0.006 0.000 0.244 351 G HA3 -0.297 3.666 3.960 0.006 0.000 0.244 351 G C -0.368 174.679 174.900 0.246 0.000 1.005 351 G CA -0.127 45.080 45.100 0.179 0.000 0.713 351 G HN 0.493 nan 8.290 nan 0.000 0.515 352 F N 1.432 121.463 119.950 0.135 0.000 2.425 352 F HA 0.754 5.285 4.527 0.007 0.000 0.331 352 F C 0.233 176.108 175.800 0.125 0.000 1.085 352 F CA -0.480 57.597 58.000 0.128 0.000 1.028 352 F CB 2.027 41.125 39.000 0.163 0.000 1.177 352 F HN -0.001 nan 8.300 nan 0.000 0.487 353 T N 3.554 117.660 114.554 -0.747 0.000 2.812 353 T HA 0.384 4.737 4.350 0.006 0.000 0.282 353 T C -0.982 173.105 174.700 -1.020 0.000 0.990 353 T CA -0.648 61.071 62.100 -0.636 0.000 0.960 353 T CB 1.188 69.881 68.868 -0.291 0.000 0.948 353 T HN 0.608 nan 8.240 nan 0.000 0.438 354 S N 3.050 118.380 115.700 -0.616 0.000 2.454 354 S HA 0.621 5.094 4.470 0.006 0.000 0.306 354 S C -1.332 173.207 174.600 -0.101 0.000 1.100 354 S CA -0.657 57.348 58.200 -0.326 0.000 1.087 354 S CB 0.502 63.629 63.200 -0.123 0.000 1.019 354 S HN 0.642 nan 8.310 nan 0.000 0.480 355 Y N 4.503 124.690 120.300 -0.187 0.000 2.364 355 Y HA 0.582 5.136 4.550 0.006 0.000 0.340 355 Y C 0.368 176.170 175.900 -0.163 0.000 0.975 355 Y CA -0.648 57.357 58.100 -0.158 0.000 1.089 355 Y CB 1.044 39.378 38.460 -0.211 0.000 1.192 355 Y HN 0.938 nan 8.280 nan 0.000 0.454 356 R N 3.149 123.166 120.500 -0.806 0.000 3.333 356 R HA -0.189 4.154 4.340 0.006 0.000 0.256 356 R C -1.064 175.085 176.300 -0.252 0.000 1.010 356 R CA 0.697 56.361 56.100 -0.727 0.000 0.680 356 R CB -1.748 27.687 30.300 -1.441 0.000 1.102 356 R HN 0.866 nan 8.270 nan 0.000 0.440 357 A N -0.016 122.728 122.820 -0.127 0.000 2.540 357 A HA 0.398 4.722 4.320 0.006 0.000 0.239 357 A C 1.724 179.259 177.584 -0.082 0.000 1.061 357 A CA 0.359 52.361 52.037 -0.059 0.000 0.758 357 A CB 0.219 19.201 19.000 -0.031 0.000 0.991 357 A HN 0.657 nan 8.150 nan 0.000 0.502 358 G N 1.077 109.749 108.800 -0.215 0.000 2.471 358 G HA2 -0.004 3.960 3.960 0.006 0.000 0.219 358 G HA3 -0.004 3.960 3.960 0.006 0.000 0.219 358 G C 0.922 175.733 174.900 -0.149 0.000 1.125 358 G CA 1.303 46.092 45.100 -0.518 0.000 0.775 358 G HN 0.829 nan 8.290 nan 0.000 0.548 359 E N -1.013 119.135 120.200 -0.086 0.000 3.376 359 E HA 0.315 4.668 4.350 0.006 0.000 0.294 359 E C -0.115 176.491 176.600 0.010 0.000 0.882 359 E CA -0.333 56.029 56.400 -0.064 0.000 1.130 359 E CB 0.648 30.147 29.700 -0.335 0.000 2.830 359 E HN 0.141 nan 8.360 nan 0.000 0.562 360 S N -0.664 114.997 115.700 -0.065 0.000 2.607 360 S HA 0.413 4.887 4.470 0.006 0.000 0.303 360 S C 0.622 175.190 174.600 -0.053 0.000 1.086 360 S CA -0.343 57.827 58.200 -0.050 0.000 0.995 360 S CB 1.664 64.811 63.200 -0.088 0.000 1.084 360 S HN 0.513 nan 8.310 nan 0.000 0.507 361 G N 0.609 109.349 108.800 -0.100 0.000 2.414 361 G HA2 0.102 4.066 3.960 0.006 0.000 0.215 361 G HA3 0.102 4.066 3.960 0.006 0.000 0.215 361 G C -0.018 174.873 174.900 -0.015 0.000 1.188 361 G CA 0.700 45.742 45.100 -0.097 0.000 0.783 361 G HN 0.539 nan 8.290 nan 0.000 0.537 362 V N 0.073 119.910 119.914 -0.128 0.000 2.577 362 V HA 0.538 4.662 4.120 0.006 0.000 0.303 362 V C -0.648 175.454 176.094 0.012 0.000 1.042 362 V CA -0.944 61.378 62.300 0.036 0.000 0.872 362 V CB 1.978 33.873 31.823 0.119 0.000 0.998 362 V HN 0.302 nan 8.190 nan 0.000 0.423 363 K N 2.889 123.351 120.400 0.103 0.000 2.471 363 K HA 0.626 4.950 4.320 0.006 0.000 0.252 363 K C -0.429 176.293 176.600 0.204 0.000 0.938 363 K CA -0.379 55.935 56.287 0.045 0.000 0.796 363 K CB 2.017 34.488 32.500 -0.049 0.000 1.161 363 K HN 0.817 nan 8.250 nan 0.000 0.425 364 T N 0.719 115.332 114.554 0.097 0.000 2.744 364 T HA 0.316 4.669 4.350 0.006 0.000 0.291 364 T C -0.116 174.710 174.700 0.211 0.000 0.957 364 T CA -0.673 61.560 62.100 0.223 0.000 1.002 364 T CB 0.135 69.058 68.868 0.091 0.000 0.919 364 T HN 0.392 nan 8.240 nan 0.000 0.468 365 W N 2.472 123.818 121.300 0.076 0.000 2.137 365 W HA 0.393 5.056 4.660 0.006 0.000 0.344 365 W C 0.573 177.113 176.519 0.035 0.000 1.286 365 W CA -0.097 57.269 57.345 0.034 0.000 1.240 365 W CB 0.307 29.782 29.460 0.025 0.000 1.141 365 W HN 0.652 nan 8.180 nan 0.000 0.579 366 Q N 1.288 121.184 119.800 0.160 0.000 2.301 366 Q HA 0.671 5.014 4.340 0.006 0.000 0.267 366 Q C 0.509 176.597 176.000 0.147 0.000 1.035 366 Q CA -0.007 55.866 55.803 0.117 0.000 0.856 366 Q CB 1.836 30.597 28.738 0.039 0.000 1.337 366 Q HN 0.745 nan 8.270 nan 0.000 0.450 367 G N 0.458 109.332 108.800 0.124 0.000 2.642 367 G HA2 -0.225 3.739 3.960 0.006 0.000 0.231 367 G HA3 -0.225 3.739 3.960 0.006 0.000 0.231 367 G C -0.714 174.255 174.900 0.116 0.000 1.338 367 G CA -0.480 44.684 45.100 0.106 0.000 0.883 367 G HN 0.610 nan 8.290 nan 0.000 0.570 368 T N 0.362 114.971 114.554 0.091 0.000 2.817 368 T HA 0.536 4.889 4.350 0.006 0.000 0.293 368 T C 0.118 174.863 174.700 0.074 0.000 0.964 368 T CA -0.021 62.121 62.100 0.069 0.000 1.085 368 T CB 1.526 70.425 68.868 0.050 0.000 0.921 368 T HN 1.034 nan 8.240 nan 0.000 0.502 369 V N 3.445 123.383 119.914 0.040 0.000 2.483 369 V HA 0.681 4.805 4.120 0.006 0.000 0.297 369 V C 0.988 177.065 176.094 -0.029 0.000 1.027 369 V CA 0.157 62.464 62.300 0.012 0.000 0.855 369 V CB 0.751 32.551 31.823 -0.039 0.000 0.995 369 V HN 1.201 nan 8.190 nan 0.000 0.424 370 G N 5.249 114.038 108.800 -0.019 0.000 2.574 370 G HA2 -0.314 3.650 3.960 0.006 0.000 0.301 370 G HA3 -0.314 3.650 3.960 0.006 0.000 0.301 370 G C 0.873 175.765 174.900 -0.013 0.000 1.166 370 G CA 0.901 45.986 45.100 -0.024 0.000 0.971 370 G HN 1.614 nan 8.290 nan 0.000 0.542 371 S N -0.946 114.741 115.700 -0.022 0.000 2.578 371 S HA 0.613 5.087 4.470 0.006 0.000 0.231 371 S C 0.468 175.060 174.600 -0.013 0.000 0.994 371 S CA 1.233 59.425 58.200 -0.012 0.000 0.956 371 S CB 0.927 64.119 63.200 -0.014 0.000 0.870 371 S HN 1.396 nan 8.310 nan 0.000 0.494 372 T N 0.720 115.259 114.554 -0.025 0.000 2.696 372 T HA 0.482 4.835 4.350 0.006 0.000 0.291 372 T C -0.995 173.690 174.700 -0.025 0.000 1.095 372 T CA -0.249 61.832 62.100 -0.031 0.000 1.026 372 T CB 1.660 70.483 68.868 -0.075 0.000 1.390 372 T HN 0.100 nan 8.240 nan 0.000 0.513 373 T N 0.916 115.456 114.554 -0.023 0.000 2.901 373 T HA 0.341 4.694 4.350 0.006 0.000 0.301 373 T C 1.251 175.916 174.700 -0.059 0.000 1.012 373 T CA 0.399 62.509 62.100 0.017 0.000 1.135 373 T CB 0.324 69.265 68.868 0.122 0.000 0.936 373 T HN 0.655 nan 8.240 nan 0.000 0.539 374 S N 4.171 119.890 115.700 0.032 0.000 2.540 374 S HA 0.285 4.758 4.470 0.006 0.000 0.218 374 S C 0.705 175.391 174.600 0.142 0.000 0.977 374 S CA -0.643 57.579 58.200 0.037 0.000 0.918 374 S CB 0.095 63.369 63.200 0.124 0.000 0.806 374 S HN 0.697 nan 8.310 nan 0.000 0.496 375 R N 1.655 122.270 120.500 0.190 0.000 2.738 375 R HA 0.437 4.780 4.340 0.006 0.000 0.275 375 R C -0.272 176.250 176.300 0.369 0.000 1.121 375 R CA -0.156 56.097 56.100 0.254 0.000 1.207 375 R CB 0.177 30.623 30.300 0.244 0.000 1.141 375 R HN 0.359 nan 8.270 nan 0.000 0.571 376 N N -0.082 118.771 118.700 0.255 0.000 2.308 376 N HA 0.291 5.034 4.740 0.006 0.000 0.283 376 N C -1.648 173.922 175.510 0.100 0.000 1.105 376 N CA -0.514 52.748 53.050 0.354 0.000 0.840 376 N CB 2.037 40.723 38.487 0.332 0.000 1.633 376 N HN 0.356 nan 8.380 nan 0.000 0.476 377 Y N 0.025 120.486 120.300 0.267 0.000 2.545 377 Y HA 0.335 4.888 4.550 0.005 0.000 0.348 377 Y C 0.499 176.438 175.900 0.066 0.000 1.002 377 Y CA -0.713 57.401 58.100 0.024 0.000 1.039 377 Y CB 1.263 39.664 38.460 -0.099 0.000 1.271 377 Y HN 0.490 nan 8.280 nan 0.000 0.467 378 N N 0.912 119.690 118.700 0.130 0.000 2.735 378 N HA -0.190 4.554 4.740 0.006 0.000 0.248 378 N C -1.407 174.165 175.510 0.105 0.000 1.083 378 N CA 0.784 53.914 53.050 0.133 0.000 0.703 378 N CB -1.120 37.415 38.487 0.080 0.000 1.005 378 N HN 0.531 nan 8.380 nan 0.000 0.550 379 L N 0.306 121.675 121.223 0.242 0.000 2.334 379 L HA 0.359 4.703 4.340 0.006 0.000 0.270 379 L C 0.882 177.536 176.870 -0.360 0.000 1.018 379 L CA -0.738 53.949 54.840 -0.255 0.000 0.811 379 L CB 1.285 42.967 42.059 -0.630 0.000 1.271 379 L HN -0.043 nan 8.230 nan 0.000 0.443 380 Q N 1.364 120.818 119.800 -0.576 0.000 2.243 380 Q HA 0.463 4.806 4.340 0.006 0.000 0.252 380 Q C -1.632 173.851 176.000 -0.862 0.000 0.909 380 Q CA -0.219 55.322 55.803 -0.437 0.000 0.922 380 Q CB 1.653 30.276 28.738 -0.193 0.000 1.215 380 Q HN 0.311 nan 8.270 nan 0.000 0.427 381 F N 2.201 122.144 119.950 -0.011 0.000 2.646 381 F HA 0.456 4.986 4.527 0.005 0.000 0.364 381 F C -0.151 175.657 175.800 0.013 0.000 1.137 381 F CA -0.575 57.440 58.000 0.024 0.000 1.085 381 F CB 1.075 40.077 39.000 0.003 0.000 1.331 381 F HN 0.246 nan 8.300 nan 0.000 0.472 382 R N 0.978 121.570 120.500 0.153 0.000 2.740 382 R HA 0.403 4.746 4.340 0.006 0.000 0.273 382 R C -1.141 175.236 176.300 0.129 0.000 0.998 382 R CA -1.166 54.994 56.100 0.099 0.000 0.900 382 R CB 1.934 32.271 30.300 0.061 0.000 1.223 382 R HN 0.411 nan 8.270 nan 0.000 0.466 383 D N 0.382 120.838 120.400 0.094 0.000 2.708 383 D HA -0.143 4.501 4.640 0.006 0.000 0.236 383 D C -0.962 175.432 176.300 0.157 0.000 1.146 383 D CA 1.245 55.305 54.000 0.100 0.000 0.662 383 D CB -0.844 40.004 40.800 0.081 0.000 1.059 383 D HN 0.398 nan 8.370 nan 0.000 0.428 384 S N -1.301 114.530 115.700 0.217 0.000 2.632 384 S HA 0.825 5.299 4.470 0.006 0.000 0.289 384 S C -0.226 174.582 174.600 0.346 0.000 1.115 384 S CA -0.755 57.644 58.200 0.332 0.000 0.889 384 S CB 3.185 66.713 63.200 0.548 0.000 1.116 384 S HN 0.006 nan 8.310 nan 0.000 0.486 385 V N 1.720 121.796 119.914 0.269 0.000 2.686 385 V HA 0.577 4.701 4.120 0.006 0.000 0.306 385 V C -1.102 175.025 176.094 0.056 0.000 1.065 385 V CA -0.636 61.767 62.300 0.172 0.000 0.894 385 V CB 1.848 33.709 31.823 0.062 0.000 1.004 385 V HN 0.663 nan 8.190 nan 0.000 0.424 386 V N 5.979 125.919 119.914 0.043 0.000 2.487 386 V HA 0.618 4.742 4.120 0.006 0.000 0.298 386 V C -0.400 175.659 176.094 -0.058 0.000 1.028 386 V CA -0.485 61.759 62.300 -0.093 0.000 0.860 386 V CB 1.701 33.359 31.823 -0.275 0.000 0.991 386 V HN 0.821 nan 8.190 nan 0.000 0.427 387 I N 1.295 121.833 120.570 -0.052 0.000 2.545 387 I HA 0.642 4.816 4.170 0.006 0.000 0.292 387 I C -0.463 175.648 176.117 -0.010 0.000 1.040 387 I CA -1.055 60.177 61.300 -0.114 0.000 1.068 387 I CB 1.584 39.569 38.000 -0.025 0.000 1.251 387 I HN 0.616 nan 8.210 nan 0.000 0.424 388 Y N 2.464 122.819 120.300 0.091 0.000 3.305 388 Y HA -0.141 4.412 4.550 0.006 0.000 0.212 388 Y C -2.163 173.849 175.900 0.186 0.000 1.248 388 Y CA -0.101 58.085 58.100 0.143 0.000 1.359 388 Y CB -2.188 36.164 38.460 -0.180 0.000 1.407 388 Y HN 0.551 nan 8.280 nan 0.000 0.572 389 P HA 0.140 nan 4.420 nan 0.000 0.275 389 P C 1.046 178.431 177.300 0.142 0.000 1.227 389 P CA -0.015 63.163 63.100 0.130 0.000 0.781 389 P CB 1.885 33.604 31.700 0.032 0.000 0.906 390 V N 1.303 121.278 119.914 0.103 0.000 2.427 390 V HA -0.156 3.968 4.120 0.006 0.000 0.248 390 V C 1.420 177.321 176.094 -0.323 0.000 1.051 390 V CA 1.780 63.989 62.300 -0.152 0.000 1.048 390 V CB -1.014 30.855 31.823 0.078 0.000 0.666 390 V HN 0.570 nan 8.190 nan 0.000 0.456 391 W N -0.653 120.517 121.300 -0.217 0.000 4.170 391 W HA 0.321 4.986 4.660 0.008 0.000 0.499 391 W C 0.302 176.720 176.519 -0.168 0.000 3.125 391 W CA 0.013 57.224 57.345 -0.222 0.000 1.311 391 W CB -0.514 28.816 29.460 -0.216 0.000 2.212 391 W HN -0.035 nan 8.180 nan 0.000 0.427 392 D N -0.922 119.553 120.400 0.125 0.000 2.299 392 D HA 0.344 4.988 4.640 0.006 0.000 0.243 392 D C 0.997 177.293 176.300 -0.007 0.000 0.982 392 D CA -0.215 53.809 54.000 0.040 0.000 0.924 392 D CB 1.343 42.160 40.800 0.028 0.000 1.238 392 D HN 0.231 nan 8.370 nan 0.000 0.484 393 G N 0.089 108.897 108.800 0.013 0.000 2.547 393 G HA2 -0.051 3.913 3.960 0.006 0.000 0.214 393 G HA3 -0.051 3.913 3.960 0.006 0.000 0.214 393 G C -0.039 174.694 174.900 -0.278 0.000 1.254 393 G CA 0.496 45.559 45.100 -0.063 0.000 0.817 393 G HN 0.358 nan 8.290 nan 0.000 0.551 394 F N 0.452 120.423 119.950 0.036 0.000 2.467 394 F HA 0.451 4.981 4.527 0.005 0.000 0.336 394 F C -0.864 174.804 175.800 -0.220 0.000 1.123 394 F CA -1.198 56.759 58.000 -0.070 0.000 0.964 394 F CB 2.247 41.239 39.000 -0.012 0.000 1.136 394 F HN -0.007 nan 8.300 nan 0.000 0.447 395 D N 4.790 125.132 120.400 -0.096 0.000 2.462 395 D HA 0.321 4.964 4.640 0.006 0.000 0.249 395 D C -0.259 175.920 176.300 -0.202 0.000 1.117 395 D CA -0.108 53.799 54.000 -0.154 0.000 0.900 395 D CB 0.595 41.311 40.800 -0.140 0.000 1.039 395 D HN 0.542 nan 8.370 nan 0.000 0.516 396 L N 2.433 123.493 121.223 -0.271 0.000 2.872 396 L HA 0.429 4.773 4.340 0.006 0.000 0.245 396 L C 1.340 178.143 176.870 -0.113 0.000 1.211 396 L CA -0.655 54.008 54.840 -0.294 0.000 1.013 396 L CB 0.649 42.444 42.059 -0.440 0.000 1.326 396 L HN 0.304 nan 8.230 nan 0.000 0.525 397 G N -0.403 108.354 108.800 -0.072 0.000 2.569 397 G HA2 0.394 4.357 3.960 0.006 0.000 0.249 397 G HA3 0.394 4.357 3.960 0.006 0.000 0.249 397 G C 0.617 175.544 174.900 0.046 0.000 1.216 397 G CA 0.458 45.566 45.100 0.015 0.000 0.845 397 G HN 0.247 nan 8.290 nan 0.000 0.568 398 A N 0.127 122.993 122.820 0.077 0.000 2.138 398 A HA 0.342 4.665 4.320 0.006 0.000 0.203 398 A C 0.618 178.256 177.584 0.089 0.000 1.286 398 A CA 0.225 52.305 52.037 0.071 0.000 0.929 398 A CB 0.536 19.538 19.000 0.003 0.000 0.975 398 A HN 0.517 nan 8.150 nan 0.000 0.480 399 D N 0.587 121.054 120.400 0.111 0.000 2.217 399 D HA 0.408 5.052 4.640 0.006 0.000 0.248 399 D C -0.559 175.818 176.300 0.128 0.000 1.008 399 D CA 0.174 54.205 54.000 0.051 0.000 0.914 399 D CB 1.425 42.132 40.800 -0.155 0.000 1.182 399 D HN 0.005 nan 8.370 nan 0.000 0.451 400 T N 1.343 115.939 114.554 0.070 0.000 2.870 400 T HA 0.006 4.360 4.350 0.006 0.000 0.300 400 T C 0.996 175.813 174.700 0.194 0.000 0.989 400 T CA -0.240 61.918 62.100 0.097 0.000 1.139 400 T CB 1.381 70.278 68.868 0.048 0.000 0.920 400 T HN 0.300 nan 8.240 nan 0.000 0.537 401 D N 2.440 122.974 120.400 0.222 0.000 2.165 401 D HA 0.032 4.676 4.640 0.006 0.000 0.213 401 D C 0.639 177.041 176.300 0.169 0.000 0.983 401 D CA 0.895 55.057 54.000 0.271 0.000 0.881 401 D CB 0.139 41.058 40.800 0.199 0.000 1.028 401 D HN 0.488 nan 8.370 nan 0.000 0.457 402 M N 1.027 120.683 119.600 0.093 0.000 2.162 402 M HA 0.088 4.572 4.480 0.006 0.000 0.356 402 M C 0.244 176.573 176.300 0.048 0.000 1.303 402 M CA 0.136 55.471 55.300 0.060 0.000 1.116 402 M CB 0.638 33.255 32.600 0.027 0.000 1.632 402 M HN 0.177 nan 8.290 nan 0.000 0.469 403 N N 2.612 121.340 118.700 0.048 0.000 2.681 403 N HA -0.092 4.652 4.740 0.006 0.000 0.259 403 N C -2.454 173.077 175.510 0.036 0.000 1.066 403 N CA -0.481 52.591 53.050 0.037 0.000 0.717 403 N CB -0.280 38.222 38.487 0.026 0.000 0.885 403 N HN 0.402 nan 8.380 nan 0.000 0.547 404 P HA 0.157 nan 4.420 nan 0.000 0.274 404 P C -0.330 176.984 177.300 0.023 0.000 1.231 404 P CA 0.135 63.253 63.100 0.030 0.000 0.790 404 P CB 0.630 32.341 31.700 0.017 0.000 0.951 405 E N 0.541 120.755 120.200 0.023 0.000 2.437 405 E HA 0.001 4.355 4.350 0.006 0.000 0.263 405 E C 0.848 177.461 176.600 0.022 0.000 1.030 405 E CA 0.216 56.631 56.400 0.026 0.000 0.934 405 E CB -0.006 29.715 29.700 0.034 0.000 0.943 405 E HN 0.359 nan 8.360 nan 0.000 0.444 406 L N 1.793 123.030 121.223 0.024 0.000 2.591 406 L HA 0.094 4.438 4.340 0.006 0.000 0.228 406 L C 0.159 177.046 176.870 0.028 0.000 1.133 406 L CA 0.067 54.921 54.840 0.022 0.000 0.880 406 L CB -0.628 41.444 42.059 0.021 0.000 1.033 406 L HN 0.587 nan 8.230 nan 0.000 0.450 407 D N -1.138 119.283 120.400 0.036 0.000 2.652 407 D HA 0.294 4.938 4.640 0.006 0.000 0.285 407 D C -0.242 176.095 176.300 0.062 0.000 1.173 407 D CA -0.888 53.140 54.000 0.047 0.000 0.981 407 D CB 1.110 41.935 40.800 0.042 0.000 1.440 407 D HN -0.178 nan 8.370 nan 0.000 0.485 408 R N 0.159 120.707 120.500 0.081 0.000 2.644 408 R HA 0.336 4.679 4.340 0.006 0.000 0.271 408 R C -2.470 173.888 176.300 0.096 0.000 1.687 408 R CA -1.411 54.751 56.100 0.103 0.000 1.655 408 R CB 1.555 31.945 30.300 0.150 0.000 1.285 408 R HN 0.324 nan 8.270 nan 0.000 0.643 409 P HA -0.046 nan 4.420 nan 0.000 0.264 409 P C 0.870 178.209 177.300 0.066 0.000 1.193 409 P CA 1.068 64.203 63.100 0.058 0.000 0.763 409 P CB 0.883 32.606 31.700 0.038 0.000 0.810 410 G N 1.324 110.166 108.800 0.069 0.000 2.179 410 G HA2 -0.192 3.772 3.960 0.006 0.000 0.260 410 G HA3 -0.192 3.772 3.960 0.006 0.000 0.260 410 G C 0.021 175.023 174.900 0.169 0.000 0.977 410 G CA 0.347 45.502 45.100 0.091 0.000 0.641 410 G HN 0.648 nan 8.290 nan 0.000 0.533 411 D N -1.700 118.787 120.400 0.145 0.000 2.781 411 D HA 0.520 5.164 4.640 0.006 0.000 0.295 411 D C -0.308 176.042 176.300 0.084 0.000 1.143 411 D CA -0.730 53.359 54.000 0.148 0.000 1.076 411 D CB 0.743 41.716 40.800 0.288 0.000 1.444 411 D HN -0.067 nan 8.370 nan 0.000 0.567 412 Y N 1.024 121.448 120.300 0.207 0.000 2.610 412 Y HA 0.170 4.725 4.550 0.008 0.000 0.332 412 Y C -1.360 174.634 175.900 0.157 0.000 1.201 412 Y CA -0.771 57.445 58.100 0.194 0.000 1.465 412 Y CB -0.060 38.615 38.460 0.358 0.000 1.283 412 Y HN 0.011 nan 8.280 nan 0.000 0.563 413 P HA 0.024 nan 4.420 nan 0.000 0.274 413 P C 0.728 178.107 177.300 0.131 0.000 1.237 413 P CA -0.222 62.968 63.100 0.150 0.000 0.793 413 P CB 1.101 32.854 31.700 0.089 0.000 0.977 414 I N 1.359 121.982 120.570 0.089 0.000 2.335 414 I HA -0.196 3.977 4.170 0.006 0.000 0.251 414 I C 2.281 178.410 176.117 0.020 0.000 1.129 414 I CA 2.283 63.619 61.300 0.059 0.000 1.402 414 I CB -1.934 36.088 38.000 0.037 0.000 1.069 414 I HN 0.443 nan 8.210 nan 0.000 0.424 415 T N -1.493 113.065 114.554 0.006 0.000 2.881 415 T HA -0.265 4.088 4.350 0.006 0.000 0.270 415 T C 1.769 176.418 174.700 -0.085 0.000 1.068 415 T CA 1.469 63.552 62.100 -0.028 0.000 1.131 415 T CB -0.316 68.540 68.868 -0.020 0.000 0.871 415 T HN 0.438 nan 8.240 nan 0.000 0.479 416 Q N -0.302 119.426 119.800 -0.120 0.000 2.134 416 Q HA 0.104 4.447 4.340 0.006 0.000 0.195 416 Q C -0.525 175.140 176.000 -0.558 0.000 0.958 416 Q CA 0.539 56.134 55.803 -0.346 0.000 0.840 416 Q CB 0.376 28.902 28.738 -0.354 0.000 0.918 416 Q HN 0.660 nan 8.270 nan 0.000 0.467 417 Y N 0.460 120.736 120.300 -0.040 0.000 2.329 417 Y HA 0.432 4.985 4.550 0.005 0.000 0.328 417 Y C -2.276 173.600 175.900 -0.040 0.000 0.992 417 Y CA -3.205 54.858 58.100 -0.063 0.000 1.151 417 Y CB 1.494 39.904 38.460 -0.083 0.000 1.150 417 Y HN 0.152 nan 8.280 nan 0.000 0.450 418 P HA -0.036 nan 4.420 nan 0.000 0.270 418 P C -0.250 177.042 177.300 -0.014 0.000 1.227 418 P CA -0.412 62.692 63.100 0.007 0.000 0.788 418 P CB 0.778 32.455 31.700 -0.038 0.000 0.926 419 L N 3.609 124.794 121.223 -0.062 0.000 2.578 419 L HA -0.091 4.253 4.340 0.006 0.000 0.279 419 L C 0.922 177.690 176.870 -0.170 0.000 1.227 419 L CA 1.144 55.866 54.840 -0.197 0.000 0.900 419 L CB -0.921 40.981 42.059 -0.262 0.000 1.144 419 L HN 0.510 nan 8.230 nan 0.000 0.496 420 H N 2.102 121.206 119.070 0.058 0.000 3.415 420 H HA -0.182 4.379 4.556 0.008 0.000 0.213 420 H C 0.252 175.619 175.328 0.065 0.000 1.091 420 H CA 1.331 57.439 56.048 0.099 0.000 1.182 420 H CB -1.180 28.708 29.762 0.209 0.000 1.160 420 H HN 0.814 nan 8.280 nan 0.000 0.319 421 Q N 0.437 120.254 119.800 0.028 0.000 2.165 421 Q HA 0.333 4.676 4.340 0.006 0.000 0.245 421 Q C 0.469 176.418 176.000 -0.084 0.000 0.841 421 Q CA -0.220 55.564 55.803 -0.032 0.000 1.078 421 Q CB 1.097 29.757 28.738 -0.129 0.000 1.169 421 Q HN 0.277 nan 8.270 nan 0.000 0.475 422 L N 3.144 124.309 121.223 -0.096 0.000 2.461 422 L HA 0.132 4.476 4.340 0.006 0.000 0.272 422 L C -1.700 174.988 176.870 -0.305 0.000 1.197 422 L CA -1.448 53.236 54.840 -0.260 0.000 0.836 422 L CB 0.201 42.227 42.059 -0.054 0.000 1.105 422 L HN -0.055 nan 8.230 nan 0.000 0.477 423 P HA 0.101 nan 4.420 nan 0.000 0.225 423 P C 0.740 178.025 177.300 -0.025 0.000 1.813 423 P CA -0.032 62.920 63.100 -0.246 0.000 1.013 423 P CB 0.145 31.629 31.700 -0.359 0.000 1.961 424 L N 0.852 121.989 121.223 -0.144 0.000 2.093 424 L HA -0.152 4.191 4.340 0.006 0.000 0.208 424 L C 0.904 177.567 176.870 -0.345 0.000 1.085 424 L CA 0.995 55.624 54.840 -0.353 0.000 0.755 424 L CB -1.132 40.632 42.059 -0.492 0.000 0.904 424 L HN 0.245 nan 8.230 nan 0.000 0.435 425 N N -2.083 116.508 118.700 -0.182 0.000 2.741 425 N HA -0.179 4.564 4.740 0.006 0.000 0.251 425 N C -0.263 175.235 175.510 -0.020 0.000 1.112 425 N CA 0.127 53.146 53.050 -0.052 0.000 0.750 425 N CB -0.853 37.654 38.487 0.033 0.000 1.119 425 N HN 0.388 nan 8.380 nan 0.000 0.561 426 H N 0.223 119.354 119.070 0.102 0.000 2.852 426 H HA 0.175 4.734 4.556 0.006 0.000 0.362 426 H C 0.318 175.712 175.328 0.111 0.000 1.122 426 H CA 0.115 56.241 56.048 0.130 0.000 1.419 426 H CB 0.622 30.541 29.762 0.262 0.000 1.401 426 H HN 0.110 nan 8.280 nan 0.000 0.609 427 L N 4.021 125.375 121.223 0.219 0.000 2.264 427 L HA 0.326 4.669 4.340 0.006 0.000 0.287 427 L C -0.685 176.279 176.870 0.156 0.000 1.039 427 L CA 0.064 54.982 54.840 0.129 0.000 0.829 427 L CB -0.214 41.879 42.059 0.057 0.000 1.211 427 L HN 0.402 nan 8.230 nan 0.000 0.427 428 I N 4.588 125.255 120.570 0.161 0.000 2.410 428 I HA 0.473 4.647 4.170 0.006 0.000 0.286 428 I C -1.125 175.032 176.117 0.066 0.000 1.009 428 I CA -0.451 60.949 61.300 0.166 0.000 1.111 428 I CB 1.807 39.946 38.000 0.231 0.000 1.262 428 I HN 0.534 nan 8.210 nan 0.000 0.443 429 D N 5.047 125.463 120.400 0.028 0.000 2.769 429 D HA 0.308 4.952 4.640 0.006 0.000 0.219 429 D C -0.881 175.403 176.300 -0.025 0.000 1.245 429 D CA -0.255 53.740 54.000 -0.009 0.000 0.801 429 D CB 1.050 41.855 40.800 0.008 0.000 1.598 429 D HN 0.378 nan 8.370 nan 0.000 0.485 430 N N 1.670 120.343 118.700 -0.045 0.000 2.726 430 N HA -0.138 4.605 4.740 0.006 0.000 0.253 430 N C -1.319 174.173 175.510 -0.029 0.000 1.059 430 N CA 0.721 53.754 53.050 -0.029 0.000 0.701 430 N CB -0.955 37.533 38.487 0.002 0.000 0.899 430 N HN 0.476 nan 8.380 nan 0.000 0.548 431 L N 0.097 121.266 121.223 -0.091 0.000 2.334 431 L HA 0.679 5.023 4.340 0.006 0.000 0.276 431 L C 0.049 176.912 176.870 -0.011 0.000 1.014 431 L CA -1.056 53.725 54.840 -0.098 0.000 0.815 431 L CB 1.796 43.607 42.059 -0.413 0.000 1.268 431 L HN 0.081 nan 8.230 nan 0.000 0.428 432 L N 3.486 124.782 121.223 0.122 0.000 2.385 432 L HA 0.731 5.074 4.340 0.006 0.000 0.273 432 L C -1.023 175.972 176.870 0.209 0.000 0.990 432 L CA -0.330 54.580 54.840 0.117 0.000 0.821 432 L CB 2.034 44.139 42.059 0.076 0.000 1.279 432 L HN 0.276 nan 8.230 nan 0.000 0.412 433 V N 5.306 125.313 119.914 0.155 0.000 2.656 433 V HA 0.677 4.801 4.120 0.006 0.000 0.307 433 V C -0.495 175.612 176.094 0.022 0.000 1.051 433 V CA -0.687 61.691 62.300 0.129 0.000 0.893 433 V CB 1.933 33.880 31.823 0.207 0.000 0.999 433 V HN 0.811 nan 8.190 nan 0.000 0.426 434 R N 2.264 122.720 120.500 -0.072 0.000 2.621 434 R HA 0.599 4.943 4.340 0.006 0.000 0.284 434 R C 0.620 176.713 176.300 -0.346 0.000 0.998 434 R CA 0.337 56.339 56.100 -0.165 0.000 0.895 434 R CB 1.864 32.054 30.300 -0.184 0.000 1.195 434 R HN 1.142 nan 8.270 nan 0.000 0.450 435 G N 1.734 110.404 108.800 -0.216 0.000 2.136 435 G HA2 -0.276 3.688 3.960 0.006 0.000 0.242 435 G HA3 -0.276 3.688 3.960 0.006 0.000 0.242 435 G C 0.059 175.086 174.900 0.212 0.000 0.989 435 G CA 0.120 45.127 45.100 -0.155 0.000 0.682 435 G HN 0.866 nan 8.290 nan 0.000 0.522 436 A N -0.559 122.323 122.820 0.103 0.000 2.511 436 A HA 0.610 4.933 4.320 0.006 0.000 0.242 436 A C 1.415 178.989 177.584 -0.017 0.000 1.069 436 A CA 0.742 52.832 52.037 0.087 0.000 0.763 436 A CB 0.471 19.484 19.000 0.022 0.000 1.001 436 A HN 1.246 nan 8.150 nan 0.000 0.498 437 L N 2.915 123.922 121.223 -0.360 0.000 2.341 437 L HA 0.229 4.573 4.340 0.006 0.000 0.214 437 L C 1.454 178.109 176.870 -0.359 0.000 1.115 437 L CA 2.021 56.450 54.840 -0.686 0.000 0.820 437 L CB -0.670 40.510 42.059 -1.466 0.000 0.944 437 L HN 0.782 nan 8.230 nan 0.000 0.452 438 G N -1.413 107.201 108.800 -0.311 0.000 3.075 438 G HA2 0.398 4.361 3.960 0.006 0.000 0.156 438 G HA3 0.398 4.361 3.960 0.006 0.000 0.156 438 G C -0.856 173.996 174.900 -0.080 0.000 1.403 438 G CA -0.148 44.811 45.100 -0.235 0.000 1.033 438 G HN -0.120 nan 8.290 nan 0.000 0.589 439 V N 1.133 121.021 119.914 -0.044 0.000 2.509 439 V HA 0.439 4.562 4.120 0.006 0.000 0.284 439 V C 1.680 177.813 176.094 0.065 0.000 1.047 439 V CA 0.390 62.699 62.300 0.015 0.000 0.952 439 V CB 0.991 32.818 31.823 0.007 0.000 0.988 439 V HN 0.820 nan 8.190 nan 0.000 0.469 440 G N 3.687 112.552 108.800 0.109 0.000 2.414 440 G HA2 -0.136 3.827 3.960 0.006 0.000 0.215 440 G HA3 -0.136 3.827 3.960 0.006 0.000 0.215 440 G C 0.146 175.225 174.900 0.297 0.000 1.188 440 G CA 0.845 46.047 45.100 0.170 0.000 0.783 440 G HN 0.530 nan 8.290 nan 0.000 0.537 441 F N 0.446 120.469 119.950 0.121 0.000 2.617 441 F HA 0.621 5.152 4.527 0.007 0.000 0.325 441 F C -0.205 175.667 175.800 0.120 0.000 1.179 441 F CA -0.774 57.314 58.000 0.146 0.000 0.965 441 F CB 1.628 40.691 39.000 0.106 0.000 1.232 441 F HN 0.222 nan 8.300 nan 0.000 0.461 442 G N 7.009 115.578 108.800 -0.385 0.000 2.571 442 G HA2 0.716 4.680 3.960 0.006 0.000 0.304 442 G HA3 0.716 4.680 3.960 0.006 0.000 0.304 442 G C -1.537 173.121 174.900 -0.403 0.000 1.314 442 G CA -0.857 44.110 45.100 -0.221 0.000 0.975 442 G HN 0.927 nan 8.290 nan 0.000 0.485 443 M N 0.648 120.123 119.600 -0.208 0.000 2.949 443 M HA 0.712 5.196 4.480 0.006 0.000 0.270 443 M C -2.242 174.033 176.300 -0.042 0.000 1.221 443 M CA -0.909 54.306 55.300 -0.142 0.000 0.818 443 M CB 2.525 35.043 32.600 -0.137 0.000 1.635 443 M HN 0.580 nan 8.290 nan 0.000 0.492 444 D N -0.367 120.044 120.400 0.019 0.000 2.732 444 D HA 0.945 5.589 4.640 0.006 0.000 0.292 444 D C -0.186 176.170 176.300 0.094 0.000 1.135 444 D CA 0.256 54.297 54.000 0.069 0.000 1.071 444 D CB 1.508 42.413 40.800 0.175 0.000 1.457 444 D HN 1.298 nan 8.370 nan 0.000 0.547 445 G N -1.019 107.868 108.800 0.146 0.000 2.392 445 G HA2 0.312 4.275 3.960 0.006 0.000 0.677 445 G HA3 0.312 4.275 3.960 0.006 0.000 0.677 445 G C -1.604 173.371 174.900 0.126 0.000 1.334 445 G CA -0.556 44.594 45.100 0.084 0.000 0.961 445 G HN 0.644 nan 8.290 nan 0.000 0.616 446 K N -0.327 120.096 120.400 0.038 0.000 2.316 446 K HA 0.619 4.943 4.320 0.006 0.000 0.251 446 K C 0.984 177.565 176.600 -0.033 0.000 0.934 446 K CA 0.195 56.505 56.287 0.039 0.000 0.802 446 K CB 1.420 33.935 32.500 0.024 0.000 1.171 446 K HN 2.454 nan 8.250 nan 0.000 0.426 447 G N 3.206 111.975 108.800 -0.053 0.000 2.147 447 G HA2 -0.190 3.774 3.960 0.006 0.000 0.244 447 G HA3 -0.190 3.774 3.960 0.006 0.000 0.244 447 G C -0.036 174.807 174.900 -0.094 0.000 1.005 447 G CA 0.162 45.217 45.100 -0.076 0.000 0.713 447 G HN 0.361 nan 8.290 nan 0.000 0.515 448 M N -0.430 119.074 119.600 -0.161 0.000 2.250 448 M HA 0.533 5.017 4.480 0.006 0.000 0.344 448 M C 0.007 176.106 176.300 -0.335 0.000 1.150 448 M CA -0.618 54.592 55.300 -0.150 0.000 1.147 448 M CB 0.342 32.859 32.600 -0.140 0.000 1.498 448 M HN 0.104 nan 8.290 nan 0.000 0.461 449 Y N 0.518 120.708 120.300 -0.184 0.000 2.364 449 Y HA 0.622 5.176 4.550 0.006 0.000 0.340 449 Y C -0.167 175.621 175.900 -0.188 0.000 0.975 449 Y CA -0.712 57.260 58.100 -0.213 0.000 1.089 449 Y CB 1.759 40.142 38.460 -0.128 0.000 1.192 449 Y HN 0.359 nan 8.280 nan 0.000 0.454 450 V N 2.980 122.810 119.914 -0.141 0.000 2.686 450 V HA 0.678 4.801 4.120 0.006 0.000 0.306 450 V C -0.940 175.142 176.094 -0.021 0.000 1.065 450 V CA -0.836 61.427 62.300 -0.062 0.000 0.894 450 V CB 2.032 33.821 31.823 -0.057 0.000 1.004 450 V HN 0.801 nan 8.190 nan 0.000 0.424 451 S N 2.795 118.489 115.700 -0.010 0.000 2.569 451 S HA 0.664 5.137 4.470 0.006 0.000 0.280 451 S C -0.446 174.123 174.600 -0.051 0.000 1.111 451 S CA -0.826 57.366 58.200 -0.014 0.000 0.887 451 S CB 1.822 65.024 63.200 0.003 0.000 1.095 451 S HN 0.779 nan 8.310 nan 0.000 0.476 452 N N 0.594 119.265 118.700 -0.049 0.000 2.708 452 N HA -0.101 4.642 4.740 0.006 0.000 0.255 452 N C -1.107 174.341 175.510 -0.103 0.000 1.046 452 N CA 0.647 53.663 53.050 -0.058 0.000 0.715 452 N CB -1.187 37.279 38.487 -0.036 0.000 0.895 452 N HN 0.683 nan 8.380 nan 0.000 0.545 453 I N 0.588 121.069 120.570 -0.149 0.000 2.378 453 I HA 0.311 4.485 4.170 0.006 0.000 0.291 453 I C 0.641 176.669 176.117 -0.148 0.000 0.992 453 I CA -0.120 61.039 61.300 -0.234 0.000 1.154 453 I CB 1.766 39.484 38.000 -0.470 0.000 1.315 453 I HN -0.079 nan 8.210 nan 0.000 0.448 454 T N 5.723 120.218 114.554 -0.099 0.000 2.864 454 T HA 0.498 4.852 4.350 0.006 0.000 0.299 454 T C -0.274 174.417 174.700 -0.014 0.000 1.011 454 T CA -0.402 61.670 62.100 -0.047 0.000 0.975 454 T CB 1.694 70.548 68.868 -0.024 0.000 0.962 454 T HN 0.234 nan 8.240 nan 0.000 0.448 455 V N 5.071 124.981 119.914 -0.007 0.000 2.376 455 V HA 0.500 4.623 4.120 0.006 0.000 0.287 455 V C -0.139 175.965 176.094 0.016 0.000 1.015 455 V CA -0.789 61.528 62.300 0.028 0.000 0.834 455 V CB 1.300 33.157 31.823 0.057 0.000 1.001 455 V HN 0.938 nan 8.190 nan 0.000 0.428 456 E N 2.877 123.085 120.200 0.012 0.000 2.343 456 E HA 0.546 4.899 4.350 0.006 0.000 0.270 456 E C -0.747 175.856 176.600 0.005 0.000 0.895 456 E CA -0.870 55.534 56.400 0.006 0.000 0.767 456 E CB 2.042 31.744 29.700 0.002 0.000 1.248 456 E HN 0.410 nan 8.360 nan 0.000 0.440 457 D N 0.616 121.026 120.400 0.016 0.000 2.812 457 D HA -0.168 4.476 4.640 0.006 0.000 0.237 457 D C -1.569 174.760 176.300 0.047 0.000 1.162 457 D CA 0.426 54.446 54.000 0.033 0.000 0.740 457 D CB -1.196 39.626 40.800 0.036 0.000 1.000 457 D HN 0.567 nan 8.370 nan 0.000 0.416 458 C N 1.022 120.348 119.300 0.045 0.000 2.417 458 C HA 0.847 5.311 4.460 0.006 0.000 0.324 458 C C 1.897 176.913 174.990 0.042 0.000 1.240 458 C CA -0.144 58.908 59.018 0.058 0.000 1.632 458 C CB 1.015 28.777 27.740 0.038 0.000 2.241 458 C HN 0.616 nan 8.230 nan 0.000 0.499 459 A N 2.816 125.673 122.820 0.061 0.000 1.897 459 A HA 0.314 4.637 4.320 0.006 0.000 0.215 459 A C 1.289 178.795 177.584 -0.131 0.000 1.181 459 A CA 1.532 53.549 52.037 -0.034 0.000 0.620 459 A CB -0.717 18.279 19.000 -0.006 0.000 0.821 459 A HN 1.001 nan 8.150 nan 0.000 0.443 460 G N -1.226 107.555 108.800 -0.031 0.000 2.537 460 G HA2 0.447 4.410 3.960 0.006 0.000 0.297 460 G HA3 0.447 4.410 3.960 0.006 0.000 0.297 460 G C 0.079 174.983 174.900 0.006 0.000 1.310 460 G CA 0.133 45.254 45.100 0.035 0.000 1.027 460 G HN 0.277 nan 8.290 nan 0.000 0.505 461 S N -1.470 114.244 115.700 0.022 0.000 2.580 461 S HA 0.305 4.778 4.470 0.006 0.000 0.266 461 S C 1.639 176.270 174.600 0.053 0.000 1.354 461 S CA 0.204 58.424 58.200 0.033 0.000 1.008 461 S CB 1.209 64.440 63.200 0.051 0.000 0.898 461 S HN 0.839 nan 8.310 nan 0.000 0.555 462 G N -0.107 108.732 108.800 0.064 0.000 2.459 462 G HA2 0.460 4.423 3.960 0.006 0.000 0.213 462 G HA3 0.460 4.423 3.960 0.006 0.000 0.213 462 G C 0.038 175.019 174.900 0.136 0.000 1.155 462 G CA 0.564 45.713 45.100 0.081 0.000 0.811 462 G HN 0.955 nan 8.290 nan 0.000 0.534 463 A N -1.193 121.710 122.820 0.138 0.000 2.520 463 A HA 0.643 4.967 4.320 0.006 0.000 0.298 463 A C -2.146 175.569 177.584 0.218 0.000 1.051 463 A CA -0.576 51.573 52.037 0.188 0.000 0.690 463 A CB 1.519 20.584 19.000 0.110 0.000 1.281 463 A HN 0.411 nan 8.150 nan 0.000 0.402 464 Y N 2.531 122.867 120.300 0.060 0.000 2.344 464 Y HA 0.606 5.159 4.550 0.005 0.000 0.328 464 Y C -1.719 174.184 175.900 0.005 0.000 1.067 464 Y CA -0.729 57.410 58.100 0.065 0.000 1.247 464 Y CB 1.265 39.754 38.460 0.047 0.000 1.113 464 Y HN 0.548 nan 8.280 nan 0.000 0.465 465 L N 7.848 128.877 121.223 -0.324 0.000 2.337 465 L HA 0.410 4.754 4.340 0.006 0.000 0.269 465 L C -0.534 176.052 176.870 -0.473 0.000 1.018 465 L CA -0.490 54.160 54.840 -0.317 0.000 0.876 465 L CB 1.336 43.185 42.059 -0.350 0.000 1.236 465 L HN 0.632 nan 8.230 nan 0.000 0.436 466 L N 3.659 124.631 121.223 -0.419 0.000 2.648 466 L HA 0.233 4.577 4.340 0.006 0.000 0.238 466 L C 0.452 177.133 176.870 -0.314 0.000 1.316 466 L CA -0.075 54.510 54.840 -0.425 0.000 1.241 466 L CB -0.594 41.165 42.059 -0.500 0.000 1.499 466 L HN 0.620 nan 8.230 nan 0.000 0.411 467 T N -3.627 110.653 114.554 -0.457 0.000 2.932 467 T HA 0.695 5.048 4.350 0.006 0.000 0.289 467 T C -0.588 173.704 174.700 -0.679 0.000 1.039 467 T CA -0.838 61.080 62.100 -0.303 0.000 1.024 467 T CB 2.150 71.048 68.868 0.049 0.000 1.090 467 T HN 0.252 nan 8.240 nan 0.000 0.496 468 H N -0.589 118.477 119.070 -0.006 0.000 2.894 468 H HA 0.505 5.065 4.556 0.007 0.000 0.367 468 H C -0.461 174.841 175.328 -0.044 0.000 1.144 468 H CA -0.873 55.163 56.048 -0.020 0.000 1.180 468 H CB 1.145 30.904 29.762 -0.005 0.000 1.758 468 H HN 0.872 nan 8.280 nan 0.000 0.541 469 E N 0.409 120.634 120.200 0.042 0.000 2.328 469 E HA -0.169 4.184 4.350 0.006 0.000 0.233 469 E C -0.685 175.836 176.600 -0.131 0.000 1.219 469 E CA 0.750 57.131 56.400 -0.032 0.000 0.717 469 E CB -1.010 28.685 29.700 -0.008 0.000 1.210 469 E HN 0.480 nan 8.360 nan 0.000 0.381 470 S N -0.404 115.196 115.700 -0.165 0.000 2.607 470 S HA 0.635 5.108 4.470 0.006 0.000 0.303 470 S C -0.164 174.163 174.600 -0.454 0.000 1.086 470 S CA -0.806 57.177 58.200 -0.361 0.000 0.995 470 S CB 2.616 65.624 63.200 -0.320 0.000 1.084 470 S HN 0.096 nan 8.310 nan 0.000 0.507 471 V N 2.466 121.922 119.914 -0.764 0.000 2.448 471 V HA 0.543 4.666 4.120 0.006 0.000 0.295 471 V C -1.478 174.197 176.094 -0.698 0.000 1.025 471 V CA -0.545 61.401 62.300 -0.590 0.000 0.859 471 V CB 0.861 32.302 31.823 -0.636 0.000 0.988 471 V HN 0.780 nan 8.190 nan 0.000 0.431 472 F N 1.882 121.768 119.950 -0.106 0.000 2.427 472 F HA 0.614 5.144 4.527 0.006 0.000 0.348 472 F C 0.523 176.292 175.800 -0.052 0.000 1.125 472 F CA -0.438 57.519 58.000 -0.071 0.000 0.989 472 F CB 2.144 41.096 39.000 -0.079 0.000 1.165 472 F HN 0.326 nan 8.300 nan 0.000 0.442 473 T N 2.579 117.185 114.554 0.086 0.000 2.792 473 T HA 0.271 4.624 4.350 0.006 0.000 0.280 473 T C -0.328 174.389 174.700 0.028 0.000 0.990 473 T CA -0.835 61.295 62.100 0.049 0.000 0.960 473 T CB 0.970 69.861 68.868 0.039 0.000 0.939 473 T HN 0.603 nan 8.240 nan 0.000 0.439 474 N N 2.573 121.282 118.700 0.016 0.000 2.681 474 N HA -0.146 4.598 4.740 0.006 0.000 0.259 474 N C -0.889 174.609 175.510 -0.021 0.000 1.066 474 N CA 0.219 53.266 53.050 -0.004 0.000 0.717 474 N CB -1.154 37.328 38.487 -0.008 0.000 0.885 474 N HN 0.476 nan 8.380 nan 0.000 0.547 475 I N 0.300 120.857 120.570 -0.022 0.000 2.392 475 I HA 0.635 4.808 4.170 0.006 0.000 0.295 475 I C 0.810 176.897 176.117 -0.050 0.000 0.985 475 I CA -1.066 60.203 61.300 -0.053 0.000 1.221 475 I CB 1.054 39.019 38.000 -0.058 0.000 1.366 475 I HN 0.386 nan 8.210 nan 0.000 0.467 476 A N 7.754 130.540 122.820 -0.057 0.000 2.332 476 A HA 0.760 5.084 4.320 0.006 0.000 0.300 476 A C -0.820 176.742 177.584 -0.037 0.000 1.153 476 A CA -0.433 51.580 52.037 -0.039 0.000 0.764 476 A CB 0.902 19.884 19.000 -0.030 0.000 1.174 476 A HN 0.468 nan 8.150 nan 0.000 0.467 477 I N 4.810 125.363 120.570 -0.028 0.000 2.437 477 I HA 0.327 4.500 4.170 0.006 0.000 0.279 477 I C -0.881 175.231 176.117 -0.008 0.000 1.028 477 I CA -0.356 60.934 61.300 -0.016 0.000 1.142 477 I CB 0.962 38.951 38.000 -0.018 0.000 1.266 477 I HN 0.394 nan 8.210 nan 0.000 0.461 478 I N 5.337 125.906 120.570 -0.002 0.000 2.420 478 I HA 0.278 4.452 4.170 0.006 0.000 0.282 478 I C -0.372 175.748 176.117 0.005 0.000 1.019 478 I CA -0.388 60.913 61.300 0.000 0.000 1.130 478 I CB 1.166 39.165 38.000 -0.001 0.000 1.262 478 I HN 0.459 nan 8.210 nan 0.000 0.454 479 D N 3.381 123.784 120.400 0.005 0.000 2.956 479 D HA -0.135 4.509 4.640 0.006 0.000 0.240 479 D C 0.448 176.752 176.300 0.007 0.000 1.141 479 D CA 0.972 54.975 54.000 0.006 0.000 0.820 479 D CB -0.402 40.404 40.800 0.011 0.000 0.988 479 D HN 0.777 nan 8.370 nan 0.000 0.417 480 T N -2.744 111.811 114.554 0.003 0.000 2.883 480 T HA 0.564 4.917 4.350 0.006 0.000 0.284 480 T C 0.654 175.343 174.700 -0.018 0.000 1.041 480 T CA -0.308 61.793 62.100 0.001 0.000 1.007 480 T CB 1.859 70.737 68.868 0.016 0.000 1.220 480 T HN 0.061 nan 8.240 nan 0.000 0.552 481 N N -0.041 118.641 118.700 -0.029 0.000 2.721 481 N HA -0.203 4.540 4.740 0.006 0.000 0.249 481 N C 0.980 176.420 175.510 -0.116 0.000 1.072 481 N CA 1.302 54.312 53.050 -0.066 0.000 0.710 481 N CB -1.451 37.015 38.487 -0.035 0.000 0.993 481 N HN 0.979 nan 8.380 nan 0.000 0.547 482 T N -3.655 110.829 114.554 -0.117 0.000 2.962 482 T HA -0.076 4.278 4.350 0.006 0.000 0.270 482 T C 1.224 175.804 174.700 -0.200 0.000 1.088 482 T CA 1.173 63.207 62.100 -0.111 0.000 1.127 482 T CB -0.006 68.831 68.868 -0.052 0.000 0.883 482 T HN 0.393 nan 8.240 nan 0.000 0.493 483 K N 0.725 120.887 120.400 -0.396 0.000 2.399 483 K HA 0.133 4.457 4.320 0.006 0.000 0.204 483 K C -0.089 176.152 176.600 -0.599 0.000 1.023 483 K CA 0.007 55.920 56.287 -0.623 0.000 1.127 483 K CB 0.367 32.176 32.500 -1.153 0.000 0.856 483 K HN 0.198 nan 8.250 nan 0.000 0.514 484 D N 0.136 120.331 120.400 -0.342 0.000 2.870 484 D HA -0.188 4.456 4.640 0.006 0.000 0.228 484 D C 0.291 176.563 176.300 -0.047 0.000 1.147 484 D CA 0.569 54.475 54.000 -0.157 0.000 0.757 484 D CB -0.791 39.951 40.800 -0.097 0.000 1.091 484 D HN 0.168 nan 8.370 nan 0.000 0.429 485 F N 0.199 120.097 119.950 -0.088 0.000 2.259 485 F HA 0.015 4.546 4.527 0.006 0.000 0.298 485 F C 1.852 177.579 175.800 -0.121 0.000 1.088 485 F CA 1.052 58.979 58.000 -0.122 0.000 1.358 485 F CB -0.069 38.827 39.000 -0.175 0.000 1.040 485 F HN 0.047 nan 8.300 nan 0.000 0.505 486 Q N -1.967 117.879 119.800 0.077 0.000 2.486 486 Q HA 0.674 5.017 4.340 0.006 0.000 0.274 486 Q C 0.988 176.983 176.000 -0.008 0.000 1.076 486 Q CA -0.018 55.785 55.803 -0.000 0.000 0.872 486 Q CB 1.348 30.076 28.738 -0.018 0.000 1.383 486 Q HN -0.018 nan 8.270 nan 0.000 0.478 487 A N 0.527 123.329 122.820 -0.029 0.000 2.167 487 A HA 0.088 4.412 4.320 0.006 0.000 0.214 487 A C 0.055 177.637 177.584 -0.002 0.000 1.151 487 A CA 0.995 53.017 52.037 -0.025 0.000 0.735 487 A CB -0.606 18.362 19.000 -0.053 0.000 0.802 487 A HN 0.665 nan 8.150 nan 0.000 0.467 488 N N -2.807 115.901 118.700 0.013 0.000 3.046 488 N HA 0.136 4.880 4.740 0.006 0.000 0.243 488 N C -0.396 175.139 175.510 0.041 0.000 1.452 488 N CA -0.616 52.455 53.050 0.034 0.000 0.882 488 N CB 0.448 38.975 38.487 0.066 0.000 1.425 488 N HN 0.016 nan 8.380 nan 0.000 0.517 489 Q N -0.076 119.745 119.800 0.035 0.000 2.163 489 Q HA 0.293 4.636 4.340 0.006 0.000 0.198 489 Q C 0.258 176.289 176.000 0.050 0.000 0.954 489 Q CA 0.887 56.710 55.803 0.032 0.000 0.851 489 Q CB 0.771 29.518 28.738 0.014 0.000 0.928 489 Q HN 0.568 nan 8.270 nan 0.000 0.459 490 I N -0.315 120.285 120.570 0.049 0.000 2.534 490 I HA 0.287 4.460 4.170 0.006 0.000 0.288 490 I C -1.913 174.249 176.117 0.075 0.000 1.077 490 I CA -1.113 60.210 61.300 0.038 0.000 1.051 490 I CB 1.627 39.602 38.000 -0.040 0.000 1.234 490 I HN -0.093 nan 8.210 nan 0.000 0.425 491 Y N 8.078 128.344 120.300 -0.058 0.000 2.364 491 Y HA 0.732 5.285 4.550 0.005 0.000 0.340 491 Y C -1.397 174.373 175.900 -0.217 0.000 0.975 491 Y CA -1.022 57.018 58.100 -0.101 0.000 1.089 491 Y CB 1.413 39.854 38.460 -0.032 0.000 1.192 491 Y HN 0.395 nan 8.280 nan 0.000 0.454 492 I N 5.694 125.738 120.570 -0.876 0.000 2.478 492 I HA 0.219 4.393 4.170 0.006 0.000 0.287 492 I C 0.556 176.039 176.117 -1.056 0.000 1.042 492 I CA -0.450 60.337 61.300 -0.854 0.000 1.067 492 I CB 2.348 40.045 38.000 -0.504 0.000 1.233 492 I HN 0.777 nan 8.210 nan 0.000 0.431 493 S N 3.878 118.985 115.700 -0.988 0.000 2.371 493 S HA 0.110 4.583 4.470 0.006 0.000 0.221 493 S C 1.065 175.452 174.600 -0.354 0.000 1.036 493 S CA 0.470 58.292 58.200 -0.631 0.000 0.965 493 S CB -0.159 62.825 63.200 -0.360 0.000 0.845 493 S HN 0.690 nan 8.310 nan 0.000 0.475 494 G N 0.654 109.193 108.800 -0.434 0.000 2.531 494 G HA2 0.606 4.570 3.960 0.006 0.000 0.281 494 G HA3 0.606 4.570 3.960 0.006 0.000 0.281 494 G C -0.416 174.402 174.900 -0.137 0.000 1.382 494 G CA -0.535 44.427 45.100 -0.231 0.000 1.045 494 G HN 0.713 nan 8.290 nan 0.000 0.533 495 A N -0.808 121.991 122.820 -0.035 0.000 2.666 495 A HA 0.539 4.862 4.320 0.006 0.000 0.312 495 A C 0.028 177.592 177.584 -0.032 0.000 1.471 495 A CA -0.379 51.641 52.037 -0.029 0.000 1.134 495 A CB -0.865 18.135 19.000 0.001 0.000 1.129 495 A HN 0.618 nan 8.150 nan 0.000 0.539 496 C N 1.495 120.770 119.300 -0.041 0.000 2.822 496 C HA 0.787 5.250 4.460 0.006 0.000 0.341 496 C C 0.097 175.087 174.990 -0.000 0.000 1.301 496 C CA -1.007 58.009 59.018 -0.004 0.000 1.706 496 C CB 1.669 29.468 27.740 0.097 0.000 2.178 496 C HN 0.789 nan 8.230 nan 0.000 0.481 497 R N 0.758 121.269 120.500 0.019 0.000 2.534 497 R HA 0.683 5.026 4.340 0.006 0.000 0.301 497 R C -1.722 174.629 176.300 0.086 0.000 0.961 497 R CA -0.354 55.754 56.100 0.013 0.000 0.871 497 R CB 1.697 31.977 30.300 -0.033 0.000 1.170 497 R HN 0.545 nan 8.270 nan 0.000 0.446 498 V N 3.332 123.280 119.914 0.057 0.000 2.409 498 V HA 0.291 4.414 4.120 0.006 0.000 0.291 498 V C -0.121 175.991 176.094 0.031 0.000 1.020 498 V CA -0.907 61.436 62.300 0.071 0.000 0.848 498 V CB 1.723 33.554 31.823 0.013 0.000 0.990 498 V HN 0.557 nan 8.190 nan 0.000 0.430 499 N N 3.892 122.615 118.700 0.039 0.000 2.626 499 N HA 0.547 5.290 4.740 0.006 0.000 0.242 499 N C -0.054 175.466 175.510 0.016 0.000 1.005 499 N CA 0.616 53.677 53.050 0.019 0.000 0.905 499 N CB 1.349 39.848 38.487 0.020 0.000 1.128 499 N HN 1.123 nan 8.380 nan 0.000 0.512 500 G N 2.006 110.808 108.800 0.004 0.000 3.391 500 G HA2 -0.060 3.904 3.960 0.006 0.000 0.683 500 G HA3 -0.060 3.904 3.960 0.006 0.000 0.683 500 G C -1.557 173.338 174.900 -0.008 0.000 1.071 500 G CA -0.527 44.572 45.100 -0.002 0.000 0.904 500 G HN 0.609 nan 8.290 nan 0.000 0.452 501 L N 3.343 124.555 121.223 -0.017 0.000 2.504 501 L HA 0.659 5.003 4.340 0.006 0.000 0.265 501 L C 0.217 177.072 176.870 -0.025 0.000 0.975 501 L CA -0.881 53.943 54.840 -0.027 0.000 0.864 501 L CB 1.185 43.221 42.059 -0.038 0.000 1.212 501 L HN 0.626 nan 8.230 nan 0.000 0.416 502 R N 5.842 126.327 120.500 -0.024 0.000 2.265 502 R HA 0.683 5.027 4.340 0.006 0.000 0.314 502 R C -1.246 175.043 176.300 -0.019 0.000 1.053 502 R CA -0.553 55.535 56.100 -0.019 0.000 0.931 502 R CB 1.036 31.326 30.300 -0.017 0.000 1.024 502 R HN 0.560 nan 8.270 nan 0.000 0.457 503 L N 4.392 125.606 121.223 -0.014 0.000 2.408 503 L HA 0.536 4.880 4.340 0.006 0.000 0.268 503 L C -0.687 176.180 176.870 -0.005 0.000 0.986 503 L CA -1.187 53.646 54.840 -0.011 0.000 0.820 503 L CB 1.684 43.735 42.059 -0.012 0.000 1.303 503 L HN 0.441 nan 8.230 nan 0.000 0.411 504 I N 1.015 121.584 120.570 -0.003 0.000 8.150 504 I HA -0.150 4.023 4.170 0.006 0.000 0.126 504 I C 0.613 176.730 176.117 0.001 0.000 1.852 504 I CA 0.699 61.999 61.300 0.001 0.000 2.037 504 I CB -1.547 36.456 38.000 0.004 0.000 3.778 504 I HN 0.911 nan 8.210 nan 0.000 0.169 505 G N 5.044 113.846 108.800 0.003 0.000 2.756 505 G HA2 0.494 4.458 3.960 0.006 0.000 0.203 505 G HA3 0.494 4.458 3.960 0.006 0.000 0.203 505 G C 0.997 175.899 174.900 0.004 0.000 2.015 505 G CA 0.673 45.775 45.100 0.003 0.000 0.835 505 G HN 0.667 nan 8.290 nan 0.000 0.648 506 I N -0.260 120.314 120.570 0.006 0.000 4.240 506 I HA 0.363 4.536 4.170 0.006 0.000 0.331 506 I C 0.154 176.276 176.117 0.008 0.000 1.381 506 I CA -0.271 61.033 61.300 0.007 0.000 1.136 506 I CB 0.323 38.327 38.000 0.007 0.000 1.137 506 I HN -0.081 nan 8.210 nan 0.000 0.411 507 R N 1.453 121.958 120.500 0.008 0.000 2.490 507 R HA 0.349 4.692 4.340 0.006 0.000 0.278 507 R C 0.255 176.558 176.300 0.005 0.000 1.069 507 R CA -0.074 56.030 56.100 0.006 0.000 1.080 507 R CB 1.126 31.428 30.300 0.004 0.000 1.030 507 R HN 0.204 nan 8.270 nan 0.000 0.491 508 S N -0.177 115.525 115.700 0.004 0.000 2.713 508 S HA 0.536 5.010 4.470 0.006 0.000 0.283 508 S C -0.259 174.339 174.600 -0.002 0.000 1.161 508 S CA -0.564 57.639 58.200 0.003 0.000 0.999 508 S CB 1.663 64.867 63.200 0.006 0.000 1.039 508 S HN 0.421 nan 8.310 nan 0.000 0.548 509 T N 1.548 116.101 114.554 -0.001 0.000 2.890 509 T HA 0.373 4.727 4.350 0.006 0.000 0.295 509 T C -0.258 174.440 174.700 -0.003 0.000 0.993 509 T CA -0.665 61.431 62.100 -0.006 0.000 0.979 509 T CB 1.377 70.242 68.868 -0.005 0.000 0.967 509 T HN 0.638 nan 8.240 nan 0.000 0.441 510 D N 2.262 122.658 120.400 -0.006 0.000 2.213 510 D HA 0.066 4.709 4.640 0.006 0.000 0.205 510 D C 1.478 177.777 176.300 -0.002 0.000 0.961 510 D CA 0.502 54.500 54.000 -0.003 0.000 0.853 510 D CB 0.502 41.300 40.800 -0.004 0.000 0.967 510 D HN 0.637 nan 8.370 nan 0.000 0.496 511 G N 0.052 108.849 108.800 -0.005 0.000 2.574 511 G HA2 0.114 4.077 3.960 0.006 0.000 0.248 511 G HA3 0.114 4.077 3.960 0.006 0.000 0.248 511 G C 0.582 175.482 174.900 -0.000 0.000 1.422 511 G CA -0.123 44.975 45.100 -0.003 0.000 1.051 511 G HN -0.120 nan 8.290 nan 0.000 0.560 512 Q N -0.233 119.567 119.800 0.001 0.000 2.247 512 Q HA 0.134 4.477 4.340 0.006 0.000 0.204 512 Q C 1.213 177.216 176.000 0.006 0.000 0.872 512 Q CA -0.113 55.693 55.803 0.005 0.000 0.951 512 Q CB 0.366 29.108 28.738 0.006 0.000 1.099 512 Q HN 0.527 nan 8.270 nan 0.000 0.501 513 S N 0.034 115.736 115.700 0.002 0.000 2.572 513 S HA 0.267 4.741 4.470 0.006 0.000 0.279 513 S C 0.529 175.135 174.600 0.009 0.000 1.341 513 S CA -0.439 57.763 58.200 0.003 0.000 1.043 513 S CB 0.870 64.067 63.200 -0.005 0.000 0.887 513 S HN 0.229 nan 8.310 nan 0.000 0.516 514 L N 2.387 123.619 121.223 0.015 0.000 2.452 514 L HA 0.177 4.521 4.340 0.006 0.000 0.267 514 L C 1.643 178.524 176.870 0.018 0.000 1.188 514 L CA -0.473 54.380 54.840 0.021 0.000 0.821 514 L CB 0.292 42.369 42.059 0.029 0.000 1.102 514 L HN 0.864 nan 8.230 nan 0.000 0.470 515 T N 1.611 116.174 114.554 0.015 0.000 2.837 515 T HA 0.147 4.500 4.350 0.006 0.000 0.248 515 T C 0.432 175.138 174.700 0.010 0.000 1.033 515 T CA 0.699 62.805 62.100 0.009 0.000 1.150 515 T CB 0.144 69.015 68.868 0.004 0.000 0.865 515 T HN 0.426 nan 8.240 nan 0.000 0.425 516 I N 1.673 122.243 120.570 0.001 0.000 2.406 516 I HA 0.397 4.571 4.170 0.006 0.000 0.290 516 I C -1.748 174.372 176.117 0.005 0.000 0.999 516 I CA -0.766 60.529 61.300 -0.008 0.000 1.124 516 I CB 1.529 39.504 38.000 -0.042 0.000 1.289 516 I HN -0.057 nan 8.210 nan 0.000 0.441 517 D N 6.992 127.417 120.400 0.041 0.000 2.454 517 D HA 0.559 5.202 4.640 0.006 0.000 0.247 517 D C -0.846 175.457 176.300 0.006 0.000 1.129 517 D CA -0.171 53.870 54.000 0.069 0.000 0.877 517 D CB 1.714 42.613 40.800 0.164 0.000 1.082 517 D HN 0.594 nan 8.370 nan 0.000 0.537 518 A N 5.055 127.831 122.820 -0.073 0.000 3.317 518 A HA 0.384 4.707 4.320 0.006 0.000 0.307 518 A C -1.948 175.568 177.584 -0.115 0.000 1.003 518 A CA -0.836 51.101 52.037 -0.166 0.000 0.882 518 A CB 0.986 19.879 19.000 -0.179 0.000 1.136 518 A HN 0.325 nan 8.150 nan 0.000 0.488 519 P HA -0.091 nan 4.420 nan 0.000 0.226 519 P C 0.307 177.578 177.300 -0.048 0.000 1.153 519 P CA 1.001 64.076 63.100 -0.043 0.000 0.777 519 P CB 0.281 31.979 31.700 -0.003 0.000 0.794 520 N N -0.839 117.819 118.700 -0.070 0.000 2.230 520 N HA 0.088 4.831 4.740 0.006 0.000 0.202 520 N C 0.113 175.587 175.510 -0.060 0.000 1.119 520 N CA 0.212 53.230 53.050 -0.054 0.000 0.851 520 N CB 0.467 38.927 38.487 -0.045 0.000 0.990 520 N HN 0.051 nan 8.380 nan 0.000 0.497 521 S N -0.172 115.482 115.700 -0.077 0.000 2.593 521 S HA 0.446 4.919 4.470 0.006 0.000 0.297 521 S C 0.102 174.669 174.600 -0.055 0.000 1.112 521 S CA -0.388 57.770 58.200 -0.069 0.000 1.043 521 S CB 2.257 65.401 63.200 -0.094 0.000 1.054 521 S HN -0.053 nan 8.310 nan 0.000 0.516 522 T N 2.325 116.854 114.554 -0.041 0.000 2.771 522 T HA 0.591 4.945 4.350 0.006 0.000 0.281 522 T C -0.689 173.993 174.700 -0.031 0.000 0.982 522 T CA -0.395 61.684 62.100 -0.035 0.000 0.978 522 T CB 0.852 69.704 68.868 -0.027 0.000 0.930 522 T HN 0.325 nan 8.240 nan 0.000 0.447 523 V N 2.723 122.615 119.914 -0.036 0.000 2.735 523 V HA 0.756 4.879 4.120 0.006 0.000 0.310 523 V C -0.345 175.732 176.094 -0.029 0.000 1.061 523 V CA -0.752 61.527 62.300 -0.034 0.000 0.913 523 V CB 2.393 34.187 31.823 -0.050 0.000 1.005 523 V HN 0.941 nan 8.190 nan 0.000 0.428 524 S N 1.133 116.821 115.700 -0.020 0.000 2.546 524 S HA 0.760 5.234 4.470 0.006 0.000 0.274 524 S C 0.396 174.987 174.600 -0.014 0.000 1.121 524 S CA 0.022 58.211 58.200 -0.017 0.000 0.887 524 S CB 1.770 64.963 63.200 -0.011 0.000 1.094 524 S HN 1.849 nan 8.310 nan 0.000 0.474 525 G N 1.628 110.420 108.800 -0.014 0.000 2.204 525 G HA2 -0.195 3.768 3.960 0.006 0.000 0.244 525 G HA3 -0.195 3.768 3.960 0.006 0.000 0.244 525 G C -0.160 174.732 174.900 -0.014 0.000 1.062 525 G CA -0.411 44.683 45.100 -0.011 0.000 0.798 525 G HN 0.653 nan 8.290 nan 0.000 0.496 526 I N 1.657 122.217 120.570 -0.017 0.000 2.618 526 I HA 0.375 4.548 4.170 0.006 0.000 0.284 526 I C 1.172 177.282 176.117 -0.012 0.000 1.146 526 I CA 0.950 62.239 61.300 -0.018 0.000 1.425 526 I CB 0.835 38.822 38.000 -0.022 0.000 1.383 526 I HN 0.386 nan 8.210 nan 0.000 0.562 527 T N 2.073 116.621 114.554 -0.011 0.000 2.906 527 T HA 0.864 5.217 4.350 0.006 0.000 0.295 527 T C -0.239 174.457 174.700 -0.005 0.000 1.061 527 T CA -0.395 61.701 62.100 -0.006 0.000 1.000 527 T CB 2.101 70.966 68.868 -0.006 0.000 1.103 527 T HN 1.187 nan 8.240 nan 0.000 0.486 528 G N 1.601 110.400 108.800 -0.001 0.000 2.440 528 G HA2 0.206 4.170 3.960 0.006 0.000 0.684 528 G HA3 0.206 4.170 3.960 0.006 0.000 0.684 528 G C -0.267 174.638 174.900 0.007 0.000 1.309 528 G CA -0.785 44.316 45.100 0.002 0.000 0.931 528 G HN 0.775 nan 8.290 nan 0.000 0.612 529 M N 1.137 120.744 119.600 0.011 0.000 3.663 529 M HA 0.219 4.703 4.480 0.006 0.000 0.198 529 M C 1.144 177.454 176.300 0.016 0.000 1.365 529 M CA -0.324 54.987 55.300 0.018 0.000 1.595 529 M CB -0.767 31.846 32.600 0.021 0.000 1.120 529 M HN 0.555 nan 8.290 nan 0.000 0.522 530 V N 1.926 121.848 119.914 0.012 0.000 2.740 530 V HA 0.014 4.137 4.120 0.006 0.000 0.303 530 V C 0.215 176.321 176.094 0.020 0.000 1.054 530 V CA -0.088 62.220 62.300 0.013 0.000 1.106 530 V CB 0.914 32.741 31.823 0.006 0.000 0.957 530 V HN 0.508 nan 8.190 nan 0.000 0.486 531 D N 8.337 128.750 120.400 0.022 0.000 2.338 531 D HA 0.234 4.877 4.640 0.006 0.000 0.255 531 D C -1.396 174.930 176.300 0.042 0.000 1.237 531 D CA -1.980 52.038 54.000 0.029 0.000 0.883 531 D CB 1.719 42.534 40.800 0.025 0.000 1.087 531 D HN 0.409 nan 8.370 nan 0.000 0.485 532 P HA -0.157 nan 4.420 nan 0.000 0.220 532 P C 1.202 178.610 177.300 0.179 0.000 1.148 532 P CA 0.805 63.967 63.100 0.104 0.000 0.803 532 P CB -0.000 31.765 31.700 0.108 0.000 0.782 533 S N -0.658 115.110 115.700 0.112 0.000 2.500 533 S HA -0.064 4.410 4.470 0.006 0.000 0.239 533 S C 1.579 176.238 174.600 0.098 0.000 0.989 533 S CA 0.463 58.728 58.200 0.110 0.000 0.951 533 S CB -0.684 62.541 63.200 0.041 0.000 0.759 533 S HN 0.002 nan 8.310 nan 0.000 0.523 534 R N 0.726 121.267 120.500 0.069 0.000 2.427 534 R HA 0.475 4.819 4.340 0.006 0.000 0.262 534 R C -0.297 176.018 176.300 0.025 0.000 0.943 534 R CA -0.190 55.935 56.100 0.042 0.000 1.081 534 R CB -0.539 29.777 30.300 0.027 0.000 1.166 534 R HN 0.504 nan 8.270 nan 0.000 0.534 535 I N 1.320 121.903 120.570 0.020 0.000 2.336 535 I HA 0.200 4.373 4.170 0.006 0.000 0.292 535 I C -0.213 175.858 176.117 -0.076 0.000 0.991 535 I CA -0.735 60.540 61.300 -0.042 0.000 1.227 535 I CB 1.228 39.175 38.000 -0.088 0.000 1.366 535 I HN -0.142 nan 8.210 nan 0.000 0.466 536 N N 6.629 125.292 118.700 -0.062 0.000 2.504 536 N HA 0.604 5.348 4.740 0.006 0.000 0.280 536 N C -1.194 174.273 175.510 -0.073 0.000 1.052 536 N CA -0.460 52.551 53.050 -0.064 0.000 0.887 536 N CB 1.573 40.055 38.487 -0.010 0.000 1.323 536 N HN 0.432 nan 8.380 nan 0.000 0.509 537 V N 0.402 120.257 119.914 -0.099 0.000 3.160 537 V HA 0.869 4.993 4.120 0.006 0.000 0.310 537 V C 0.857 176.907 176.094 -0.073 0.000 1.181 537 V CA -0.393 61.855 62.300 -0.087 0.000 1.047 537 V CB 1.140 32.906 31.823 -0.095 0.000 1.068 537 V HN 0.470 nan 8.190 nan 0.000 0.441 538 A N 0.993 123.778 122.820 -0.060 0.000 1.929 538 A HA 0.241 4.565 4.320 0.006 0.000 0.216 538 A C 0.929 178.488 177.584 -0.042 0.000 1.176 538 A CA 1.955 53.966 52.037 -0.043 0.000 0.628 538 A CB -0.629 18.350 19.000 -0.036 0.000 0.816 538 A HN 1.175 nan 8.150 nan 0.000 0.444 539 N N -1.973 116.697 118.700 -0.049 0.000 2.452 539 N HA 0.461 5.205 4.740 0.006 0.000 0.277 539 N C -2.149 173.330 175.510 -0.052 0.000 1.078 539 N CA -0.426 52.598 53.050 -0.044 0.000 0.947 539 N CB 1.455 39.924 38.487 -0.030 0.000 1.655 539 N HN 0.053 nan 8.380 nan 0.000 0.490 540 L N 2.391 123.581 121.223 -0.054 0.000 2.381 540 L HA 0.992 5.335 4.340 0.006 0.000 0.274 540 L C -1.190 175.659 176.870 -0.035 0.000 0.988 540 L CA -0.380 54.428 54.840 -0.052 0.000 0.824 540 L CB 1.430 43.444 42.059 -0.075 0.000 1.263 540 L HN 0.740 nan 8.230 nan 0.000 0.410 541 A N 3.610 126.414 122.820 -0.028 0.000 2.589 541 A HA 0.792 5.116 4.320 0.006 0.000 0.296 541 A C -1.571 176.003 177.584 -0.016 0.000 1.062 541 A CA -0.646 51.379 52.037 -0.020 0.000 0.686 541 A CB 1.478 20.468 19.000 -0.017 0.000 1.282 541 A HN 0.487 nan 8.150 nan 0.000 0.404 542 E N 2.151 122.342 120.200 -0.014 0.000 2.546 542 E HA 0.223 4.576 4.350 0.006 0.000 0.227 542 E C -0.232 176.362 176.600 -0.010 0.000 1.009 542 E CA -0.497 55.897 56.400 -0.012 0.000 0.813 542 E CB 0.940 30.633 29.700 -0.011 0.000 1.269 542 E HN 0.647 nan 8.360 nan 0.000 0.432 543 E N 0.790 120.985 120.200 -0.009 0.000 2.208 543 E HA -0.036 4.318 4.350 0.006 0.000 0.193 543 E C 1.068 177.664 176.600 -0.007 0.000 0.988 543 E CA 0.648 57.044 56.400 -0.008 0.000 0.828 543 E CB 0.322 30.018 29.700 -0.007 0.000 0.763 543 E HN 0.447 nan 8.360 nan 0.000 0.478 544 G N 0.961 109.758 108.800 -0.006 0.000 4.222 544 G HA2 0.352 4.316 3.960 0.006 0.000 0.301 544 G HA3 0.352 4.316 3.960 0.006 0.000 0.301 544 G C 0.233 175.130 174.900 -0.005 0.000 1.171 544 G CA -0.356 44.741 45.100 -0.005 0.000 0.937 544 G HN -0.046 nan 8.290 nan 0.000 0.557 545 L N 0.451 121.671 121.223 -0.006 0.000 2.453 545 L HA 0.542 4.885 4.340 0.006 0.000 0.261 545 L C 1.442 178.309 176.870 -0.005 0.000 1.179 545 L CA -0.576 54.261 54.840 -0.005 0.000 0.813 545 L CB 0.917 42.971 42.059 -0.007 0.000 1.110 545 L HN 0.226 nan 8.230 nan 0.000 0.466 546 G N 0.458 109.255 108.800 -0.004 0.000 2.509 546 G HA2 0.101 4.065 3.960 0.006 0.000 0.269 546 G HA3 0.101 4.065 3.960 0.006 0.000 0.269 546 G C -0.079 174.819 174.900 -0.004 0.000 1.416 546 G CA -0.748 44.350 45.100 -0.003 0.000 1.052 546 G HN 0.640 nan 8.290 nan 0.000 0.542 547 N N -0.244 118.454 118.700 -0.004 0.000 2.412 547 N HA 0.067 4.810 4.740 0.006 0.000 0.254 547 N C -0.355 175.152 175.510 -0.005 0.000 1.232 547 N CA 0.605 53.652 53.050 -0.005 0.000 0.880 547 N CB 1.064 39.549 38.487 -0.003 0.000 1.076 547 N HN 0.213 nan 8.380 nan 0.000 0.458 548 I N 1.222 121.788 120.570 -0.007 0.000 2.603 548 I HA 0.376 4.550 4.170 0.006 0.000 0.300 548 I C 0.407 176.519 176.117 -0.009 0.000 1.017 548 I CA -0.750 60.545 61.300 -0.008 0.000 1.098 548 I CB 2.020 40.012 38.000 -0.013 0.000 1.279 548 I HN 0.255 nan 8.210 nan 0.000 0.437 549 R N 4.424 124.921 120.500 -0.005 0.000 2.532 549 R HA 0.743 5.087 4.340 0.006 0.000 0.297 549 R C -1.364 174.933 176.300 -0.005 0.000 0.984 549 R CA -0.589 55.507 56.100 -0.008 0.000 0.884 549 R CB 1.802 32.101 30.300 -0.003 0.000 1.182 549 R HN 0.731 nan 8.270 nan 0.000 0.442 550 A N 4.766 127.575 122.820 -0.019 0.000 2.279 550 A HA 0.341 4.665 4.320 0.006 0.000 0.306 550 A C -0.774 176.796 177.584 -0.023 0.000 1.300 550 A CA -0.681 51.346 52.037 -0.017 0.000 0.925 550 A CB 0.320 19.294 19.000 -0.043 0.000 1.152 550 A HN 0.798 nan 8.150 nan 0.000 0.544 551 N N 1.806 120.514 118.700 0.013 0.000 2.444 551 N HA 0.272 5.016 4.740 0.006 0.000 0.262 551 N C -0.972 174.526 175.510 -0.020 0.000 0.974 551 N CA -0.009 53.025 53.050 -0.027 0.000 0.933 551 N CB 1.839 40.385 38.487 0.098 0.000 1.137 551 N HN 0.503 nan 8.380 nan 0.000 0.498 552 S N 2.639 118.231 115.700 -0.180 0.000 2.449 552 S HA 0.634 5.107 4.470 0.006 0.000 0.310 552 S C -1.124 173.322 174.600 -0.257 0.000 1.096 552 S CA -0.562 57.604 58.200 -0.057 0.000 1.095 552 S CB 0.145 63.339 63.200 -0.010 0.000 1.007 552 S HN 0.305 nan 8.310 nan 0.000 0.474 553 F N 2.158 122.186 119.950 0.129 0.000 2.520 553 F HA 0.625 5.155 4.527 0.006 0.000 0.322 553 F C 1.299 177.108 175.800 0.015 0.000 1.103 553 F CA -0.152 57.887 58.000 0.065 0.000 0.926 553 F CB 1.961 40.980 39.000 0.032 0.000 1.154 553 F HN 0.822 nan 8.300 nan 0.000 0.453 554 G N 1.352 110.197 108.800 0.076 0.000 2.143 554 G HA2 -0.291 3.672 3.960 0.006 0.000 0.248 554 G HA3 -0.291 3.672 3.960 0.006 0.000 0.248 554 G C -0.818 173.822 174.900 -0.433 0.000 0.991 554 G CA -0.112 44.882 45.100 -0.177 0.000 0.689 554 G HN 0.567 nan 8.290 nan 0.000 0.522 555 Y N -1.232 119.089 120.300 0.034 0.000 2.581 555 Y HA 0.532 5.086 4.550 0.006 0.000 0.345 555 Y C 0.353 176.251 175.900 -0.003 0.000 1.036 555 Y CA -1.187 56.924 58.100 0.018 0.000 1.042 555 Y CB 1.321 39.792 38.460 0.020 0.000 1.289 555 Y HN -0.050 nan 8.280 nan 0.000 0.471 556 D N 0.475 120.986 120.400 0.184 0.000 2.319 556 D HA 0.089 4.733 4.640 0.006 0.000 0.230 556 D C -0.252 176.087 176.300 0.065 0.000 1.094 556 D CA 0.476 54.535 54.000 0.099 0.000 0.856 556 D CB 0.121 40.977 40.800 0.093 0.000 0.915 556 D HN 0.409 nan 8.370 nan 0.000 0.517 557 S N -1.180 114.550 115.700 0.049 0.000 2.607 557 S HA 0.811 5.285 4.470 0.006 0.000 0.273 557 S C -0.840 173.705 174.600 -0.092 0.000 1.148 557 S CA -1.051 57.083 58.200 -0.109 0.000 0.833 557 S CB 2.521 65.560 63.200 -0.269 0.000 1.130 557 S HN 0.001 nan 8.310 nan 0.000 0.470 558 A N 0.356 123.090 122.820 -0.144 0.000 2.356 558 A HA 1.008 5.331 4.320 0.006 0.000 0.323 558 A C -0.303 177.213 177.584 -0.114 0.000 1.119 558 A CA -0.623 51.346 52.037 -0.112 0.000 0.790 558 A CB 1.331 20.267 19.000 -0.107 0.000 1.273 558 A HN 2.007 nan 8.150 nan 0.000 0.452 559 A N 1.111 123.848 122.820 -0.137 0.000 2.486 559 A HA 0.726 5.050 4.320 0.006 0.000 0.300 559 A C -1.134 176.315 177.584 -0.224 0.000 1.048 559 A CA -0.317 51.573 52.037 -0.245 0.000 0.696 559 A CB 0.906 19.746 19.000 -0.267 0.000 1.278 559 A HN 0.743 nan 8.150 nan 0.000 0.405 560 I N 2.500 122.906 120.570 -0.273 0.000 2.420 560 I HA 0.291 4.465 4.170 0.006 0.000 0.282 560 I C -0.229 175.743 176.117 -0.242 0.000 1.019 560 I CA -0.301 60.880 61.300 -0.198 0.000 1.130 560 I CB 1.599 39.515 38.000 -0.140 0.000 1.262 560 I HN 0.587 nan 8.210 nan 0.000 0.454 561 K N 6.064 126.343 120.400 -0.202 0.000 2.123 561 K HA 0.782 5.106 4.320 0.006 0.000 0.248 561 K C -1.130 175.402 176.600 -0.113 0.000 0.969 561 K CA -0.866 55.307 56.287 -0.190 0.000 0.882 561 K CB 2.300 34.699 32.500 -0.169 0.000 1.080 561 K HN 0.306 nan 8.250 nan 0.000 0.441 562 L N 1.402 122.567 121.223 -0.097 0.000 2.365 562 L HA 0.533 4.877 4.340 0.006 0.000 0.273 562 L C -0.472 176.368 176.870 -0.051 0.000 1.000 562 L CA -0.521 54.284 54.840 -0.058 0.000 0.819 562 L CB 1.832 43.859 42.059 -0.053 0.000 1.284 562 L HN 0.493 nan 8.230 nan 0.000 0.418 563 R N 3.044 123.528 120.500 -0.026 0.000 2.502 563 R HA 0.603 4.947 4.340 0.006 0.000 0.298 563 R C -1.507 174.789 176.300 -0.007 0.000 1.018 563 R CA -0.470 55.595 56.100 -0.057 0.000 0.899 563 R CB 1.134 31.376 30.300 -0.097 0.000 1.181 563 R HN 0.634 nan 8.270 nan 0.000 0.444 564 I N 5.277 125.823 120.570 -0.041 0.000 2.287 564 I HA 0.134 4.308 4.170 0.006 0.000 0.290 564 I C 1.354 177.460 176.117 -0.019 0.000 1.069 564 I CA -0.540 60.765 61.300 0.009 0.000 1.237 564 I CB 1.060 39.057 38.000 -0.005 0.000 1.418 564 I HN 0.664 nan 8.210 nan 0.000 0.481 565 H N 4.811 123.874 119.070 -0.013 0.000 2.456 565 H HA -0.146 4.414 4.556 0.006 0.000 0.296 565 H C 2.026 177.349 175.328 -0.007 0.000 1.079 565 H CA 1.295 57.337 56.048 -0.009 0.000 1.322 565 H CB 0.386 30.142 29.762 -0.009 0.000 1.388 565 H HN 0.572 nan 8.280 nan 0.000 0.538 566 K N 0.899 121.350 120.400 0.085 0.000 2.097 566 K HA -0.152 4.172 4.320 0.006 0.000 0.206 566 K C 2.190 178.797 176.600 0.012 0.000 1.049 566 K CA 0.895 57.207 56.287 0.042 0.000 0.933 566 K CB -0.028 32.491 32.500 0.032 0.000 0.717 566 K HN 0.072 nan 8.250 nan 0.000 0.442 567 L N -0.213 121.006 121.223 -0.007 0.000 2.023 567 L HA 0.051 4.394 4.340 0.006 0.000 0.205 567 L C 0.343 177.190 176.870 -0.039 0.000 1.073 567 L CA 1.376 56.202 54.840 -0.024 0.000 0.745 567 L CB 0.183 42.223 42.059 -0.032 0.000 0.900 567 L HN 0.114 nan 8.230 nan 0.000 0.435 568 S N -2.001 113.654 115.700 -0.075 0.000 2.563 568 S HA 0.292 4.766 4.470 0.006 0.000 0.279 568 S C 0.151 174.629 174.600 -0.204 0.000 1.155 568 S CA -0.739 57.402 58.200 -0.098 0.000 0.928 568 S CB 1.040 64.187 63.200 -0.088 0.000 1.107 568 S HN 0.245 nan 8.310 nan 0.000 0.462 569 K N 1.604 121.907 120.400 -0.162 0.000 2.418 569 K HA 0.038 4.362 4.320 0.006 0.000 0.195 569 K C 1.456 177.940 176.600 -0.194 0.000 1.035 569 K CA 1.290 57.434 56.287 -0.238 0.000 1.003 569 K CB 0.051 32.563 32.500 0.021 0.000 0.793 569 K HN 0.776 nan 8.250 nan 0.000 0.494 570 T N -2.136 112.345 114.554 -0.121 0.000 2.985 570 T HA 0.258 4.612 4.350 0.006 0.000 0.254 570 T C 0.508 175.166 174.700 -0.070 0.000 1.021 570 T CA -0.288 61.770 62.100 -0.071 0.000 0.957 570 T CB 0.166 69.013 68.868 -0.035 0.000 1.047 570 T HN -0.109 nan 8.240 nan 0.000 0.511 571 L N 2.186 123.355 121.223 -0.091 0.000 2.362 571 L HA 0.530 4.874 4.340 0.006 0.000 0.275 571 L C -0.947 175.871 176.870 -0.085 0.000 0.998 571 L CA -1.165 53.634 54.840 -0.067 0.000 0.820 571 L CB 1.882 43.911 42.059 -0.050 0.000 1.270 571 L HN 0.030 nan 8.230 nan 0.000 0.415 572 D N 0.959 121.321 120.400 -0.063 0.000 2.424 572 D HA 0.039 4.682 4.640 0.006 0.000 0.244 572 D C 0.941 177.209 176.300 -0.054 0.000 1.134 572 D CA 0.188 54.149 54.000 -0.065 0.000 0.881 572 D CB 1.724 42.492 40.800 -0.055 0.000 1.191 572 D HN 0.633 nan 8.370 nan 0.000 0.445 573 S N 0.920 116.584 115.700 -0.059 0.000 2.503 573 S HA 0.287 4.760 4.470 0.006 0.000 0.217 573 S C 0.879 175.454 174.600 -0.041 0.000 0.999 573 S CA 0.073 58.245 58.200 -0.047 0.000 0.914 573 S CB 0.672 63.843 63.200 -0.047 0.000 0.782 573 S HN 0.609 nan 8.310 nan 0.000 0.520 574 G N -0.429 108.341 108.800 -0.050 0.000 2.576 574 G HA2 0.678 4.641 3.960 0.006 0.000 0.290 574 G HA3 0.678 4.641 3.960 0.006 0.000 0.290 574 G C -1.791 173.050 174.900 -0.099 0.000 1.442 574 G CA -0.276 44.793 45.100 -0.052 0.000 0.792 574 G HN 0.859 nan 8.290 nan 0.000 0.491 575 A N -0.795 121.951 122.820 -0.124 0.000 2.604 575 A HA 0.755 5.079 4.320 0.006 0.000 0.295 575 A C -2.015 175.426 177.584 -0.237 0.000 1.067 575 A CA -0.588 51.280 52.037 -0.283 0.000 0.683 575 A CB 1.912 20.567 19.000 -0.575 0.000 1.281 575 A HN 1.957 nan 8.150 nan 0.000 0.407 576 L N 1.564 122.606 121.223 -0.301 0.000 2.294 576 L HA 0.783 5.127 4.340 0.006 0.000 0.283 576 L C -1.742 174.948 176.870 -0.300 0.000 1.015 576 L CA -0.270 54.451 54.840 -0.198 0.000 0.831 576 L CB 0.300 42.282 42.059 -0.129 0.000 1.217 576 L HN 0.598 nan 8.230 nan 0.000 0.420 577 Y N 2.224 122.453 120.300 -0.120 0.000 2.528 577 Y HA 0.691 5.244 4.550 0.006 0.000 0.335 577 Y C 0.287 176.005 175.900 -0.304 0.000 1.093 577 Y CA -0.493 57.443 58.100 -0.272 0.000 1.134 577 Y CB 2.294 40.520 38.460 -0.390 0.000 1.253 577 Y HN 0.581 nan 8.280 nan 0.000 0.478 578 S N 1.853 117.416 115.700 -0.228 0.000 2.519 578 S HA 0.507 4.980 4.470 0.006 0.000 0.309 578 S C -1.618 172.706 174.600 -0.460 0.000 1.100 578 S CA -0.580 57.462 58.200 -0.262 0.000 1.059 578 S CB 0.207 63.323 63.200 -0.141 0.000 1.008 578 S HN 0.661 nan 8.310 nan 0.000 0.478 579 H N 3.641 122.483 119.070 -0.380 0.000 2.600 579 H HA 0.417 4.977 4.556 0.006 0.000 0.357 579 H C -0.151 175.048 175.328 -0.214 0.000 1.106 579 H CA -0.599 55.208 56.048 -0.403 0.000 1.193 579 H CB 1.371 30.635 29.762 -0.829 0.000 1.594 579 H HN 0.559 nan 8.280 nan 0.000 0.526 580 I N 2.690 123.284 120.570 0.041 0.000 2.683 580 I HA -0.135 4.038 4.170 0.006 0.000 0.286 580 I C 0.442 176.635 176.117 0.127 0.000 1.175 580 I CA 0.381 61.718 61.300 0.062 0.000 1.429 580 I CB 0.104 38.132 38.000 0.046 0.000 1.371 580 I HN 0.330 nan 8.210 nan 0.000 0.569 581 N N 5.465 124.235 118.700 0.117 0.000 2.422 581 N HA 0.392 5.136 4.740 0.006 0.000 0.266 581 N C 0.443 175.975 175.510 0.037 0.000 1.007 581 N CA 0.518 53.623 53.050 0.091 0.000 0.941 581 N CB 1.673 40.199 38.487 0.065 0.000 1.115 581 N HN 0.948 nan 8.380 nan 0.000 0.492 582 G N 1.547 110.358 108.800 0.019 0.000 2.525 582 G HA2 -0.215 3.749 3.960 0.006 0.000 0.248 582 G HA3 -0.215 3.749 3.960 0.006 0.000 0.248 582 G C 0.281 175.190 174.900 0.014 0.000 1.238 582 G CA -0.288 44.815 45.100 0.006 0.000 0.926 582 G HN 0.761 nan 8.290 nan 0.000 0.574 583 G N -1.005 107.800 108.800 0.008 0.000 2.651 583 G HA2 0.619 4.582 3.960 0.006 0.000 0.260 583 G HA3 0.619 4.582 3.960 0.006 0.000 0.260 583 G C 1.351 176.258 174.900 0.011 0.000 1.216 583 G CA 1.107 46.213 45.100 0.009 0.000 0.913 583 G HN 2.000 nan 8.290 nan 0.000 0.535 584 A N -0.553 122.273 122.820 0.009 0.000 2.172 584 A HA 0.199 4.522 4.320 0.006 0.000 0.216 584 A C 2.039 179.625 177.584 0.003 0.000 1.154 584 A CA 1.662 53.703 52.037 0.007 0.000 0.701 584 A CB -0.154 18.849 19.000 0.005 0.000 0.789 584 A HN 1.107 nan 8.150 nan 0.000 0.465 585 G N -0.456 108.346 108.800 0.004 0.000 3.605 585 G HA2 0.260 4.223 3.960 0.006 0.000 0.277 585 G HA3 0.260 4.223 3.960 0.006 0.000 0.277 585 G C 1.212 176.114 174.900 0.003 0.000 1.093 585 G CA 0.827 45.929 45.100 0.003 0.000 0.821 585 G HN 0.620 nan 8.290 nan 0.000 0.532 586 S N -0.464 115.239 115.700 0.005 0.000 2.436 586 S HA 0.230 4.703 4.470 0.006 0.000 0.228 586 S C 2.051 176.654 174.600 0.006 0.000 1.014 586 S CA 1.084 59.288 58.200 0.006 0.000 0.950 586 S CB -0.256 62.949 63.200 0.009 0.000 0.784 586 S HN 1.401 nan 8.310 nan 0.000 0.504 587 G N 0.408 109.211 108.800 0.006 0.000 2.179 587 G HA2 -0.224 3.739 3.960 0.006 0.000 0.257 587 G HA3 -0.224 3.739 3.960 0.006 0.000 0.257 587 G C -0.010 174.897 174.900 0.011 0.000 1.010 587 G CA 0.489 45.593 45.100 0.006 0.000 0.736 587 G HN 1.174 nan 8.290 nan 0.000 0.513 588 S N -1.013 114.697 115.700 0.017 0.000 2.548 588 S HA 0.926 5.400 4.470 0.006 0.000 0.276 588 S C -0.174 174.455 174.600 0.048 0.000 1.129 588 S CA 0.750 58.968 58.200 0.031 0.000 0.931 588 S CB 1.709 64.925 63.200 0.027 0.000 1.068 588 S HN 1.940 nan 8.310 nan 0.000 0.480 589 A N 2.739 125.599 122.820 0.067 0.000 2.566 589 A HA 0.841 5.164 4.320 0.006 0.000 0.292 589 A C -1.701 175.986 177.584 0.173 0.000 1.112 589 A CA -0.769 51.322 52.037 0.089 0.000 0.707 589 A CB 1.074 20.085 19.000 0.019 0.000 1.302 589 A HN 1.379 nan 8.150 nan 0.000 0.409 590 Y N -0.766 119.592 120.300 0.096 0.000 2.429 590 Y HA 0.803 5.356 4.550 0.006 0.000 0.342 590 Y C -0.238 175.752 175.900 0.150 0.000 1.004 590 Y CA -0.766 57.407 58.100 0.121 0.000 1.075 590 Y CB 1.450 40.003 38.460 0.154 0.000 1.214 590 Y HN 0.445 nan 8.280 nan 0.000 0.455 591 T N 4.665 119.352 114.554 0.220 0.000 2.867 591 T HA 0.360 4.713 4.350 0.006 0.000 0.282 591 T C -1.117 173.718 174.700 0.224 0.000 1.000 591 T CA -0.669 61.509 62.100 0.129 0.000 1.042 591 T CB 1.194 70.113 68.868 0.085 0.000 0.973 591 T HN 0.758 nan 8.240 nan 0.000 0.465 592 Q N 2.391 122.313 119.800 0.203 0.000 2.305 592 Q HA 0.575 4.919 4.340 0.006 0.000 0.271 592 Q C -2.020 174.089 176.000 0.181 0.000 1.046 592 Q CA -0.867 55.087 55.803 0.253 0.000 0.798 592 Q CB 1.439 30.403 28.738 0.376 0.000 1.286 592 Q HN 0.361 nan 8.270 nan 0.000 0.435 593 L N 3.394 124.692 121.223 0.125 0.000 2.325 593 L HA 0.584 4.927 4.340 0.006 0.000 0.281 593 L C -0.428 176.482 176.870 0.067 0.000 1.004 593 L CA 0.104 54.984 54.840 0.066 0.000 0.823 593 L CB 1.766 43.845 42.059 0.033 0.000 1.236 593 L HN 0.823 nan 8.230 nan 0.000 0.415 594 T N 1.385 115.974 114.554 0.059 0.000 2.916 594 T HA 0.996 5.349 4.350 0.006 0.000 0.292 594 T C -0.698 174.010 174.700 0.014 0.000 1.064 594 T CA -0.528 61.607 62.100 0.059 0.000 1.011 594 T CB 2.109 71.057 68.868 0.133 0.000 1.152 594 T HN 0.788 nan 8.240 nan 0.000 0.510 595 A N 1.476 124.298 122.820 0.003 0.000 2.515 595 A HA 0.724 5.048 4.320 0.006 0.000 0.298 595 A C -0.723 176.850 177.584 -0.018 0.000 1.059 595 A CA -0.971 51.056 52.037 -0.017 0.000 0.698 595 A CB 1.202 20.183 19.000 -0.031 0.000 1.289 595 A HN 1.122 nan 8.150 nan 0.000 0.404 596 I N 1.390 121.946 120.570 -0.024 0.000 2.575 596 I HA 0.468 4.641 4.170 0.006 0.000 0.285 596 I C 0.255 176.350 176.117 -0.036 0.000 1.085 596 I CA 0.517 61.801 61.300 -0.026 0.000 1.403 596 I CB 1.034 39.017 38.000 -0.028 0.000 1.409 596 I HN 0.619 nan 8.210 nan 0.000 0.557 597 S N 4.190 119.869 115.700 -0.036 0.000 2.536 597 S HA 0.568 5.041 4.470 0.006 0.000 0.271 597 S C 0.130 174.710 174.600 -0.033 0.000 1.134 597 S CA 0.100 58.276 58.200 -0.041 0.000 0.897 597 S CB 1.424 64.593 63.200 -0.052 0.000 1.094 597 S HN 1.230 nan 8.310 nan 0.000 0.473 598 G N 2.402 111.184 108.800 -0.030 0.000 2.321 598 G HA2 -0.248 3.716 3.960 0.006 0.000 0.287 598 G HA3 -0.248 3.716 3.960 0.006 0.000 0.287 598 G C 0.525 175.413 174.900 -0.020 0.000 1.018 598 G CA 0.827 45.913 45.100 -0.023 0.000 0.855 598 G HN 1.796 nan 8.290 nan 0.000 0.507 599 S N -2.430 113.257 115.700 -0.022 0.000 3.445 599 S HA -0.222 4.252 4.470 0.006 0.000 0.319 599 S C 0.799 175.388 174.600 -0.019 0.000 1.209 599 S CA 1.493 59.681 58.200 -0.021 0.000 0.934 599 S CB -1.388 61.801 63.200 -0.018 0.000 0.999 599 S HN 1.473 nan 8.310 nan 0.000 0.582 600 T N 3.025 117.568 114.554 -0.019 0.000 2.801 600 T HA 0.442 4.796 4.350 0.006 0.000 0.306 600 T C -2.448 172.245 174.700 -0.011 0.000 1.020 600 T CA -1.269 60.822 62.100 -0.016 0.000 0.948 600 T CB 1.315 70.171 68.868 -0.019 0.000 0.962 600 T HN -0.053 nan 8.240 nan 0.000 0.465 601 P HA 0.134 nan 4.420 nan 0.000 0.267 601 P C 0.146 177.463 177.300 0.027 0.000 1.200 601 P CA 0.264 63.370 63.100 0.011 0.000 0.772 601 P CB 0.298 32.010 31.700 0.021 0.000 0.855 602 D N 0.269 120.696 120.400 0.045 0.000 3.012 602 D HA -0.222 4.421 4.640 0.006 0.000 0.222 602 D C 1.121 177.431 176.300 0.017 0.000 1.167 602 D CA 1.318 55.359 54.000 0.068 0.000 0.854 602 D CB -1.519 39.353 40.800 0.119 0.000 1.107 602 D HN 0.457 nan 8.370 nan 0.000 0.421 603 A N -0.521 122.295 122.820 -0.007 0.000 1.933 603 A HA 0.079 4.403 4.320 0.006 0.000 0.218 603 A C 1.196 178.752 177.584 -0.047 0.000 1.175 603 A CA 1.285 53.303 52.037 -0.031 0.000 0.628 603 A CB 0.469 19.447 19.000 -0.037 0.000 0.814 603 A HN 0.211 nan 8.150 nan 0.000 0.444 604 V N 0.442 120.332 119.914 -0.039 0.000 2.540 604 V HA 0.597 4.720 4.120 0.006 0.000 0.302 604 V C -0.348 175.728 176.094 -0.029 0.000 1.035 604 V CA 0.060 62.327 62.300 -0.054 0.000 0.873 604 V CB 1.452 33.238 31.823 -0.063 0.000 0.992 604 V HN 0.581 nan 8.190 nan 0.000 0.428 605 S N 4.570 120.248 115.700 -0.036 0.000 2.550 605 S HA 0.786 5.260 4.470 0.006 0.000 0.270 605 S C -1.322 173.272 174.600 -0.010 0.000 1.145 605 S CA -0.755 57.445 58.200 -0.001 0.000 0.852 605 S CB 1.934 65.157 63.200 0.037 0.000 1.119 605 S HN 0.784 nan 8.310 nan 0.000 0.465 606 L N 1.405 122.640 121.223 0.020 0.000 2.317 606 L HA 0.768 5.112 4.340 0.006 0.000 0.281 606 L C -1.129 175.781 176.870 0.066 0.000 1.024 606 L CA -0.503 54.353 54.840 0.026 0.000 0.810 606 L CB 1.330 43.403 42.059 0.022 0.000 1.240 606 L HN 0.856 nan 8.230 nan 0.000 0.427 607 K N 3.400 123.838 120.400 0.063 0.000 2.328 607 K HA 0.713 5.037 4.320 0.006 0.000 0.246 607 K C -1.532 175.139 176.600 0.118 0.000 0.955 607 K CA -0.611 55.752 56.287 0.127 0.000 0.817 607 K CB 2.596 35.139 32.500 0.071 0.000 1.208 607 K HN 0.319 nan 8.250 nan 0.000 0.432 608 V N 2.906 122.924 119.914 0.174 0.000 2.443 608 V HA 0.276 4.399 4.120 0.006 0.000 0.293 608 V C -0.219 175.983 176.094 0.179 0.000 1.021 608 V CA -0.712 61.671 62.300 0.138 0.000 0.848 608 V CB 1.118 33.005 31.823 0.108 0.000 0.998 608 V HN 0.919 nan 8.190 nan 0.000 0.424 609 N N 2.655 121.434 118.700 0.132 0.000 2.869 609 N HA -0.214 4.530 4.740 0.006 0.000 0.249 609 N C 0.190 175.774 175.510 0.122 0.000 1.104 609 N CA 0.918 54.039 53.050 0.119 0.000 0.760 609 N CB -1.397 37.161 38.487 0.120 0.000 1.108 609 N HN 0.969 nan 8.380 nan 0.000 0.555 610 H N 2.144 121.173 119.070 -0.068 0.000 3.034 610 H HA 0.024 4.584 4.556 0.006 0.000 0.324 610 H C 0.417 175.639 175.328 -0.176 0.000 1.015 610 H CA 1.261 57.105 56.048 -0.341 0.000 1.429 610 H CB 0.484 29.910 29.762 -0.560 0.000 1.429 610 H HN 0.181 nan 8.280 nan 0.000 0.585 611 K N 3.434 123.418 120.400 -0.693 0.000 3.088 611 K HA -0.265 4.059 4.320 0.006 0.000 0.273 611 K C 0.213 176.713 176.600 -0.167 0.000 1.111 611 K CA 1.257 57.287 56.287 -0.428 0.000 0.803 611 K CB -1.302 30.920 32.500 -0.465 0.000 1.226 611 K HN 0.963 nan 8.250 nan 0.000 0.485 612 D N -1.270 119.081 120.400 -0.082 0.000 2.837 612 D HA -0.224 4.420 4.640 0.006 0.000 0.230 612 D C 1.031 177.320 176.300 -0.017 0.000 1.152 612 D CA 1.340 55.327 54.000 -0.021 0.000 0.736 612 D CB -1.309 39.481 40.800 -0.016 0.000 1.084 612 D HN 0.598 nan 8.370 nan 0.000 0.429 613 C N -1.116 118.171 119.300 -0.021 0.000 2.500 613 C HA 0.215 4.679 4.460 0.006 0.000 0.273 613 C C 1.521 176.520 174.990 0.014 0.000 1.428 613 C CA 0.396 59.411 59.018 -0.005 0.000 1.766 613 C CB -0.180 27.560 27.740 0.001 0.000 1.817 613 C HN 0.475 nan 8.230 nan 0.000 0.543 614 R N 0.135 120.650 120.500 0.025 0.000 3.963 614 R HA -0.115 4.229 4.340 0.006 0.000 0.394 614 R C 0.324 176.646 176.300 0.037 0.000 1.131 614 R CA 1.140 57.259 56.100 0.032 0.000 1.059 614 R CB -2.804 27.510 30.300 0.024 0.000 1.614 614 R HN 0.855 nan 8.270 nan 0.000 0.546 615 G N -0.783 108.042 108.800 0.042 0.000 2.537 615 G HA2 0.772 4.736 3.960 0.006 0.000 0.308 615 G HA3 0.772 4.736 3.960 0.006 0.000 0.308 615 G C -1.024 173.908 174.900 0.053 0.000 1.237 615 G CA -0.095 45.032 45.100 0.045 0.000 0.968 615 G HN 0.347 nan 8.290 nan 0.000 0.481 616 A N 0.220 123.072 122.820 0.053 0.000 2.289 616 A HA 0.623 4.946 4.320 0.006 0.000 0.298 616 A C 0.106 177.719 177.584 0.048 0.000 1.208 616 A CA -0.471 51.599 52.037 0.055 0.000 0.845 616 A CB 0.636 19.669 19.000 0.055 0.000 1.125 616 A HN 0.651 nan 8.150 nan 0.000 0.517 617 E N 3.265 123.485 120.200 0.034 0.000 2.167 617 E HA 0.399 4.752 4.350 0.006 0.000 0.284 617 E C -0.975 175.637 176.600 0.019 0.000 1.016 617 E CA -0.456 55.953 56.400 0.014 0.000 0.817 617 E CB 0.454 30.129 29.700 -0.042 0.000 1.080 617 E HN 0.501 nan 8.360 nan 0.000 0.397 618 I N 7.016 127.615 120.570 0.048 0.000 2.362 618 I HA 0.307 4.481 4.170 0.006 0.000 0.289 618 I C -1.999 174.157 176.117 0.066 0.000 0.994 618 I CA -2.588 58.749 61.300 0.062 0.000 1.158 618 I CB 0.926 38.987 38.000 0.102 0.000 1.315 618 I HN 0.525 nan 8.210 nan 0.000 0.451 619 P HA 0.357 nan 4.420 nan 0.000 0.279 619 P C -1.019 176.311 177.300 0.050 0.000 1.239 619 P CA -0.041 63.015 63.100 -0.073 0.000 0.789 619 P CB 0.623 32.265 31.700 -0.096 0.000 0.933 620 F N 0.174 120.145 119.950 0.035 0.000 2.561 620 F HA 0.551 5.081 4.527 0.006 0.000 0.321 620 F C -0.441 175.428 175.800 0.116 0.000 1.065 620 F CA -1.846 56.214 58.000 0.100 0.000 0.934 620 F CB 0.433 39.522 39.000 0.148 0.000 1.215 620 F HN -0.018 nan 8.300 nan 0.000 0.471 621 V N 3.426 123.599 119.914 0.432 0.000 2.493 621 V HA 0.068 4.191 4.120 0.006 0.000 0.292 621 V C -1.294 175.091 176.094 0.484 0.000 1.016 621 V CA -0.813 61.700 62.300 0.354 0.000 1.097 621 V CB 0.451 32.516 31.823 0.402 0.000 0.947 621 V HN 0.748 nan 8.190 nan 0.000 0.479 622 P HA 0.043 nan 4.420 nan 0.000 0.245 622 P C -0.277 177.279 177.300 0.425 0.000 1.212 622 P CA 0.592 63.878 63.100 0.311 0.000 0.774 622 P CB 0.196 31.948 31.700 0.087 0.000 0.999 623 D N -1.547 119.097 120.400 0.407 0.000 2.825 623 D HA 0.152 4.796 4.640 0.006 0.000 0.327 623 D C -0.313 176.165 176.300 0.298 0.000 1.277 623 D CA -1.024 53.182 54.000 0.345 0.000 0.950 623 D CB -0.074 40.861 40.800 0.224 0.000 1.438 623 D HN -0.346 nan 8.370 nan 0.000 0.526 624 I N 0.961 121.620 120.570 0.148 0.000 2.662 624 I HA 0.343 4.516 4.170 0.006 0.000 0.285 624 I C 0.854 176.777 176.117 -0.323 0.000 1.161 624 I CA -0.428 60.814 61.300 -0.097 0.000 1.415 624 I CB -0.759 37.196 38.000 -0.075 0.000 1.385 624 I HN 0.570 nan 8.210 nan 0.000 0.552 625 A N 6.118 128.486 122.820 -0.752 0.000 2.450 625 A HA 0.358 4.682 4.320 0.006 0.000 0.255 625 A C 0.747 177.925 177.584 -0.677 0.000 1.096 625 A CA -0.259 51.488 52.037 -0.482 0.000 0.778 625 A CB 0.064 18.892 19.000 -0.286 0.000 1.031 625 A HN 0.745 nan 8.150 nan 0.000 0.494 626 S N 1.675 116.703 115.700 -1.120 0.000 2.585 626 S HA 0.084 4.558 4.470 0.006 0.000 0.273 626 S C 0.689 174.955 174.600 -0.557 0.000 1.339 626 S CA -0.383 57.297 58.200 -0.868 0.000 1.028 626 S CB 0.646 63.206 63.200 -1.065 0.000 0.906 626 S HN 0.746 nan 8.310 nan 0.000 0.528 627 D N 1.979 122.200 120.400 -0.299 0.000 2.133 627 D HA -0.156 4.488 4.640 0.006 0.000 0.195 627 D C 1.564 177.824 176.300 -0.068 0.000 0.997 627 D CA 1.467 55.385 54.000 -0.137 0.000 0.840 627 D CB -0.307 40.441 40.800 -0.088 0.000 0.947 627 D HN 0.739 nan 8.370 nan 0.000 0.452 628 D N -0.364 119.990 120.400 -0.077 0.000 2.363 628 D HA -0.147 4.497 4.640 0.006 0.000 0.220 628 D C 1.605 178.031 176.300 0.211 0.000 0.994 628 D CA 0.134 54.163 54.000 0.049 0.000 0.890 628 D CB -0.600 40.231 40.800 0.051 0.000 0.906 628 D HN 0.123 nan 8.370 nan 0.000 0.530 629 F N 1.050 120.995 119.950 -0.009 0.000 2.293 629 F HA 0.216 4.746 4.527 0.006 0.000 0.300 629 F C 1.379 177.185 175.800 0.011 0.000 1.086 629 F CA -0.443 57.557 58.000 -0.001 0.000 1.375 629 F CB -0.584 38.413 39.000 -0.006 0.000 1.045 629 F HN 0.029 nan 8.300 nan 0.000 0.516 630 I N 0.363 121.057 120.570 0.206 0.000 2.365 630 I HA 0.050 4.224 4.170 0.006 0.000 0.291 630 I C 1.195 177.365 176.117 0.088 0.000 1.004 630 I CA -0.069 61.308 61.300 0.129 0.000 1.311 630 I CB 1.148 39.220 38.000 0.120 0.000 1.401 630 I HN -0.052 nan 8.210 nan 0.000 0.491 631 K N 4.657 125.094 120.400 0.062 0.000 2.108 631 K HA 0.093 4.417 4.320 0.006 0.000 0.204 631 K C -0.135 176.488 176.600 0.038 0.000 1.036 631 K CA 0.447 56.760 56.287 0.044 0.000 0.965 631 K CB 0.278 32.795 32.500 0.027 0.000 0.804 631 K HN 0.605 nan 8.250 nan 0.000 0.454 632 D N 0.610 121.030 120.400 0.034 0.000 2.198 632 D HA 0.177 4.820 4.640 0.006 0.000 0.247 632 D C -0.731 175.593 176.300 0.040 0.000 1.010 632 D CA -0.243 53.776 54.000 0.031 0.000 0.880 632 D CB 2.071 42.884 40.800 0.022 0.000 1.209 632 D HN 0.032 nan 8.370 nan 0.000 0.451 633 S N -0.083 115.639 115.700 0.038 0.000 2.579 633 S HA 0.095 4.568 4.470 0.006 0.000 0.275 633 S C 0.483 175.112 174.600 0.049 0.000 1.345 633 S CA -0.240 57.985 58.200 0.043 0.000 1.031 633 S CB 0.574 63.795 63.200 0.035 0.000 0.892 633 S HN 0.501 nan 8.310 nan 0.000 0.529 634 S N -0.362 115.374 115.700 0.060 0.000 3.682 634 S HA -0.161 4.313 4.470 0.006 0.000 0.354 634 S C -0.096 174.560 174.600 0.092 0.000 1.034 634 S CA 0.445 58.689 58.200 0.073 0.000 1.084 634 S CB -1.997 61.237 63.200 0.057 0.000 0.903 634 S HN 0.727 nan 8.310 nan 0.000 0.470 635 C N 0.880 120.243 119.300 0.105 0.000 2.889 635 C HA 0.919 5.383 4.460 0.006 0.000 0.307 635 C C -0.097 175.008 174.990 0.191 0.000 1.251 635 C CA -1.124 57.956 59.018 0.103 0.000 1.593 635 C CB 1.291 29.049 27.740 0.031 0.000 2.104 635 C HN 0.648 nan 8.230 nan 0.000 0.476 636 F N 0.988 120.975 119.950 0.062 0.000 2.577 636 F HA 0.897 5.428 4.527 0.006 0.000 0.318 636 F C -1.293 174.568 175.800 0.102 0.000 1.065 636 F CA -1.329 56.718 58.000 0.079 0.000 0.929 636 F CB 1.041 40.079 39.000 0.063 0.000 1.237 636 F HN 0.385 nan 8.300 nan 0.000 0.468 637 L N 5.359 126.739 121.223 0.263 0.000 2.372 637 L HA 0.638 4.982 4.340 0.006 0.000 0.273 637 L C -2.717 174.381 176.870 0.381 0.000 0.989 637 L CA -2.501 52.464 54.840 0.208 0.000 0.841 637 L CB 1.694 43.882 42.059 0.215 0.000 1.225 637 L HN 0.460 nan 8.230 nan 0.000 0.414 638 P HA 0.269 nan 4.420 nan 0.000 0.275 638 P C -1.787 175.770 177.300 0.430 0.000 1.227 638 P CA 0.151 63.454 63.100 0.338 0.000 0.781 638 P CB 0.714 32.601 31.700 0.313 0.000 0.906 639 Y N -0.438 119.996 120.300 0.224 0.000 2.625 639 Y HA 0.560 5.114 4.550 0.006 0.000 0.338 639 Y C -1.608 174.427 175.900 0.224 0.000 1.123 639 Y CA -1.570 56.704 58.100 0.290 0.000 1.046 639 Y CB 1.073 39.685 38.460 0.253 0.000 1.299 639 Y HN 0.435 nan 8.280 nan 0.000 0.464 640 W N 3.587 125.061 121.300 0.290 0.000 2.390 640 W HA 0.455 5.119 4.660 0.006 0.000 0.312 640 W C -1.184 175.425 176.519 0.150 0.000 1.123 640 W CA -0.463 56.931 57.345 0.081 0.000 1.202 640 W CB 1.747 31.366 29.460 0.264 0.000 1.251 640 W HN 0.875 nan 8.180 nan 0.000 0.511 641 E N 4.434 124.241 120.200 -0.655 0.000 2.121 641 E HA -0.002 4.352 4.350 0.006 0.000 0.255 641 E C 0.618 176.683 176.600 -0.892 0.000 0.906 641 E CA -0.147 55.935 56.400 -0.531 0.000 0.745 641 E CB 0.609 30.101 29.700 -0.348 0.000 1.155 641 E HN 0.555 nan 8.360 nan 0.000 0.424 642 N N 3.078 121.411 118.700 -0.611 0.000 2.244 642 N HA -0.190 4.554 4.740 0.006 0.000 0.183 642 N C 1.480 176.880 175.510 -0.184 0.000 1.016 642 N CA 1.490 54.344 53.050 -0.326 0.000 0.866 642 N CB 0.098 38.682 38.487 0.162 0.000 0.980 642 N HN 0.494 nan 8.380 nan 0.000 0.430 643 N N -0.525 118.081 118.700 -0.156 0.000 2.573 643 N HA -0.071 4.673 4.740 0.006 0.000 0.187 643 N C 0.533 175.971 175.510 -0.120 0.000 1.107 643 N CA 1.335 54.329 53.050 -0.094 0.000 0.918 643 N CB -0.354 38.096 38.487 -0.062 0.000 0.966 643 N HN 0.254 nan 8.380 nan 0.000 0.448 644 S N -3.223 112.354 115.700 -0.206 0.000 2.733 644 S HA 0.140 4.614 4.470 0.006 0.000 0.247 644 S C -0.049 174.412 174.600 -0.231 0.000 1.043 644 S CA -0.035 58.052 58.200 -0.188 0.000 1.066 644 S CB -0.586 62.504 63.200 -0.184 0.000 1.045 644 S HN 0.121 nan 8.310 nan 0.000 0.586 645 T N 1.419 115.772 114.554 -0.335 0.000 3.803 645 T HA -0.135 4.218 4.350 0.006 0.000 0.376 645 T C -0.195 174.245 174.700 -0.434 0.000 0.761 645 T CA 0.963 62.867 62.100 -0.327 0.000 1.962 645 T CB -2.304 66.564 68.868 -0.000 0.000 1.780 645 T HN 0.589 nan 8.240 nan 0.000 0.771 646 S N 0.349 115.573 115.700 -0.793 0.000 2.548 646 S HA 0.693 5.167 4.470 0.006 0.000 0.286 646 S C 0.034 174.260 174.600 -0.624 0.000 1.098 646 S CA -1.037 56.852 58.200 -0.520 0.000 0.930 646 S CB 1.700 64.682 63.200 -0.364 0.000 1.070 646 S HN 0.432 nan 8.310 nan 0.000 0.480 647 L N 3.001 124.045 121.223 -0.298 0.000 2.305 647 L HA 0.472 4.816 4.340 0.006 0.000 0.281 647 L C 0.150 176.812 176.870 -0.346 0.000 1.085 647 L CA -0.462 54.214 54.840 -0.273 0.000 0.813 647 L CB 0.537 42.485 42.059 -0.185 0.000 1.157 647 L HN 0.386 nan 8.230 nan 0.000 0.436 648 K N 2.341 122.417 120.400 -0.539 0.000 2.258 648 K HA 0.816 5.140 4.320 0.006 0.000 0.236 648 K C -0.839 175.454 176.600 -0.512 0.000 1.008 648 K CA -0.783 55.110 56.287 -0.657 0.000 0.869 648 K CB 2.053 33.861 32.500 -1.154 0.000 1.171 648 K HN 0.546 nan 8.250 nan 0.000 0.447 649 A N 1.433 124.100 122.820 -0.256 0.000 2.335 649 A HA 0.432 4.755 4.320 0.006 0.000 0.304 649 A C -1.180 176.544 177.584 0.233 0.000 1.118 649 A CA -0.693 51.385 52.037 0.069 0.000 0.757 649 A CB 0.643 19.660 19.000 0.029 0.000 1.188 649 A HN 0.497 nan 8.150 nan 0.000 0.460 650 L N 3.957 125.452 121.223 0.452 0.000 2.315 650 L HA 0.530 4.873 4.340 0.006 0.000 0.283 650 L C -0.696 176.332 176.870 0.263 0.000 1.089 650 L CA 0.326 55.378 54.840 0.354 0.000 0.833 650 L CB 0.847 43.082 42.059 0.294 0.000 1.170 650 L HN 0.392 nan 8.230 nan 0.000 0.442 651 V N 5.826 125.853 119.914 0.188 0.000 2.384 651 V HA 0.366 4.489 4.120 0.006 0.000 0.287 651 V C 0.023 176.189 176.094 0.119 0.000 1.020 651 V CA -0.845 61.555 62.300 0.168 0.000 0.850 651 V CB 1.417 33.310 31.823 0.116 0.000 0.987 651 V HN 0.695 nan 8.190 nan 0.000 0.436 652 K N 5.152 125.622 120.400 0.117 0.000 2.268 652 K HA 0.379 4.703 4.320 0.006 0.000 0.276 652 K C 0.150 176.795 176.600 0.076 0.000 1.080 652 K CA -0.489 55.847 56.287 0.082 0.000 0.910 652 K CB 0.482 33.026 32.500 0.073 0.000 1.163 652 K HN 0.591 nan 8.250 nan 0.000 0.465 653 K N 3.765 124.200 120.400 0.059 0.000 2.230 653 K HA 0.027 4.350 4.320 0.006 0.000 0.253 653 K C -1.835 174.792 176.600 0.044 0.000 1.008 653 K CA -1.574 54.743 56.287 0.050 0.000 0.910 653 K CB 0.275 32.797 32.500 0.036 0.000 0.994 653 K HN 0.330 nan 8.250 nan 0.000 0.495 654 P HA -0.204 nan 4.420 nan 0.000 0.217 654 P C 0.465 177.782 177.300 0.027 0.000 1.148 654 P CA 1.452 64.573 63.100 0.034 0.000 0.828 654 P CB -0.003 31.715 31.700 0.029 0.000 0.783 655 N N -1.225 117.489 118.700 0.025 0.000 2.461 655 N HA 0.033 4.776 4.740 0.006 0.000 0.188 655 N C 1.259 176.782 175.510 0.021 0.000 1.134 655 N CA 0.956 54.018 53.050 0.020 0.000 0.878 655 N CB -1.072 37.425 38.487 0.017 0.000 0.972 655 N HN 0.213 nan 8.380 nan 0.000 0.456 656 G N -0.936 107.880 108.800 0.026 0.000 2.199 656 G HA2 -0.261 3.703 3.960 0.006 0.000 0.254 656 G HA3 -0.261 3.703 3.960 0.006 0.000 0.254 656 G C -0.318 174.598 174.900 0.027 0.000 0.982 656 G CA 0.161 45.277 45.100 0.027 0.000 0.632 656 G HN 0.422 nan 8.290 nan 0.000 0.529 657 E N 0.266 120.481 120.200 0.025 0.000 2.313 657 E HA 0.560 4.913 4.350 0.006 0.000 0.272 657 E C 0.736 177.354 176.600 0.030 0.000 1.038 657 E CA -0.441 55.973 56.400 0.023 0.000 0.863 657 E CB 1.154 30.865 29.700 0.018 0.000 1.060 657 E HN 0.416 nan 8.360 nan 0.000 0.402 658 L N 1.581 122.821 121.223 0.028 0.000 2.334 658 L HA 0.470 4.814 4.340 0.006 0.000 0.277 658 L C 0.153 177.044 176.870 0.035 0.000 1.075 658 L CA -0.731 54.131 54.840 0.037 0.000 0.804 658 L CB 1.274 43.350 42.059 0.029 0.000 1.174 658 L HN 0.131 nan 8.230 nan 0.000 0.438 659 V N 3.855 123.798 119.914 0.048 0.000 3.049 659 V HA 0.521 4.645 4.120 0.006 0.000 0.309 659 V C -0.971 175.163 176.094 0.067 0.000 1.148 659 V CA -0.629 61.697 62.300 0.044 0.000 0.990 659 V CB 2.805 34.645 31.823 0.029 0.000 1.039 659 V HN 0.757 nan 8.190 nan 0.000 0.430 660 R N 5.268 125.807 120.500 0.065 0.000 2.343 660 R HA 0.743 5.086 4.340 0.006 0.000 0.320 660 R C -1.194 175.127 176.300 0.034 0.000 0.956 660 R CA -0.433 55.725 56.100 0.097 0.000 0.836 660 R CB 1.550 31.936 30.300 0.145 0.000 1.151 660 R HN 0.590 nan 8.270 nan 0.000 0.450 661 L N 1.114 122.338 121.223 0.002 0.000 2.319 661 L HA 0.531 4.875 4.340 0.006 0.000 0.267 661 L C 0.026 176.827 176.870 -0.116 0.000 1.011 661 L CA -1.077 53.729 54.840 -0.057 0.000 0.818 661 L CB 2.346 44.362 42.059 -0.073 0.000 1.316 661 L HN 0.502 nan 8.230 nan 0.000 0.432 662 T N 1.851 116.332 114.554 -0.121 0.000 2.780 662 T HA 0.218 4.571 4.350 0.006 0.000 0.294 662 T C 0.529 175.137 174.700 -0.153 0.000 0.949 662 T CA -0.180 61.828 62.100 -0.152 0.000 1.074 662 T CB 1.516 70.309 68.868 -0.126 0.000 0.910 662 T HN 0.369 nan 8.240 nan 0.000 0.501 663 L N 3.463 124.581 121.223 -0.175 0.000 2.362 663 L HA 0.665 5.009 4.340 0.006 0.000 0.204 663 L C 0.606 177.405 176.870 -0.117 0.000 1.060 663 L CA 0.825 55.571 54.840 -0.156 0.000 0.827 663 L CB -0.023 41.947 42.059 -0.149 0.000 1.027 663 L HN 0.710 nan 8.230 nan 0.000 0.474 664 A N -1.295 121.455 122.820 -0.117 0.000 2.520 664 A HA 0.699 5.023 4.320 0.006 0.000 0.298 664 A C -0.721 176.810 177.584 -0.088 0.000 1.051 664 A CA 0.161 52.150 52.037 -0.079 0.000 0.690 664 A CB 0.925 19.899 19.000 -0.043 0.000 1.281 664 A HN 0.213 nan 8.150 nan 0.000 0.402 665 T N -0.151 114.366 114.554 -0.063 0.000 2.896 665 T HA 0.713 5.066 4.350 0.006 0.000 0.297 665 T C 0.036 174.715 174.700 -0.035 0.000 1.108 665 T CA -0.720 61.340 62.100 -0.068 0.000 1.004 665 T CB 0.740 69.566 68.868 -0.070 0.000 1.159 665 T HN 0.578 nan 8.240 nan 0.000 0.499 666 L N 0.000 121.203 121.223 -0.033 0.000 2.949 666 L HA 0.000 4.344 4.340 0.006 0.000 0.249 666 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 666 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 666 L HN 0.000 nan 8.230 nan 0.000 0.502