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 2vfm_1_A DATA FIRST_RESID 112 DATA SEQUENCE QYSIEADKKF KYSVKLSDYP 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 0.000 176.049 176.000 0.082 0.000 1.003 112 Q CA 0.000 55.842 55.803 0.066 0.000 1.022 112 Q CB 0.000 28.783 28.738 0.075 0.000 1.108 113 Y N 1.505 121.812 120.300 0.013 0.000 2.165 113 Y HA -0.214 4.324 4.550 -0.020 0.000 0.286 113 Y C 2.231 178.146 175.900 0.024 0.000 1.155 113 Y CA 3.116 61.226 58.100 0.017 0.000 1.164 113 Y CB -0.190 38.288 38.460 0.030 0.000 0.978 113 Y HN 0.742 nan 8.280 nan 0.000 0.513 114 S N -0.216 115.495 115.700 0.018 0.000 2.382 114 S HA -0.176 4.282 4.470 -0.020 0.000 0.228 114 S C 1.944 176.487 174.600 -0.094 0.000 1.027 114 S CA 1.390 59.566 58.200 -0.041 0.000 0.991 114 S CB -0.803 62.430 63.200 0.056 0.000 0.823 114 S HN 0.399 nan 8.310 nan 0.000 0.469 115 I N 3.390 123.919 120.570 -0.068 0.000 2.226 115 I HA -0.161 3.997 4.170 -0.020 0.000 0.245 115 I C 2.911 178.953 176.117 -0.125 0.000 1.100 115 I CA 1.949 63.211 61.300 -0.063 0.000 1.374 115 I CB -1.563 36.416 38.000 -0.034 0.000 1.057 115 I HN 0.697 nan 8.210 nan 0.000 0.413 116 E N 1.731 121.811 120.200 -0.200 0.000 2.072 116 E HA -0.159 4.179 4.350 -0.020 0.000 0.191 116 E C 2.262 178.616 176.600 -0.411 0.000 0.985 116 E CA 1.400 57.641 56.400 -0.265 0.000 0.801 116 E CB -0.266 29.288 29.700 -0.243 0.000 0.750 116 E HN 0.307 nan 8.360 nan 0.000 0.452 117 A N 1.653 124.122 122.820 -0.585 0.000 1.902 117 A HA -0.217 4.092 4.320 -0.020 0.000 0.217 117 A C 1.839 179.273 177.584 -0.249 0.000 1.181 117 A CA 1.854 53.538 52.037 -0.588 0.000 0.623 117 A CB -0.660 18.069 19.000 -0.452 0.000 0.818 117 A HN 0.291 nan 8.150 nan 0.000 0.443 118 D N -0.386 119.953 120.400 -0.103 0.000 2.218 118 D HA -0.099 4.530 4.640 -0.020 0.000 0.204 118 D C 1.860 178.227 176.300 0.110 0.000 0.976 118 D CA 1.222 55.270 54.000 0.079 0.000 0.853 118 D CB -0.128 40.737 40.800 0.109 0.000 0.939 118 D HN 0.539 nan 8.370 nan 0.000 0.481 119 K N 0.022 120.396 120.400 -0.043 0.000 2.262 119 K HA 0.010 4.318 4.320 -0.020 0.000 0.200 119 K C 1.859 178.408 176.600 -0.086 0.000 1.049 119 K CA 0.536 56.797 56.287 -0.043 0.000 0.979 119 K CB 0.281 32.735 32.500 -0.077 0.000 0.773 119 K HN 0.164 nan 8.250 nan 0.000 0.474 120 K N -0.344 119.903 120.400 -0.254 0.000 2.353 120 K HA 0.123 4.431 4.320 -0.020 0.000 0.195 120 K C -0.263 176.167 176.600 -0.283 0.000 1.031 120 K CA -0.032 56.055 56.287 -0.333 0.000 1.079 120 K CB 0.372 32.557 32.500 -0.525 0.000 0.857 120 K HN -0.181 nan 8.250 nan 0.000 0.535 121 F N 2.366 122.314 119.950 -0.003 0.000 2.450 121 F HA 0.375 4.887 4.527 -0.025 0.000 0.332 121 F C 0.298 176.112 175.800 0.024 0.000 1.093 121 F CA -1.739 56.245 58.000 -0.026 0.000 1.003 121 F CB 1.519 40.455 39.000 -0.107 0.000 1.151 121 F HN -0.213 nan 8.300 nan 0.000 0.474 122 K N 1.848 122.395 120.400 0.246 0.000 2.412 122 K HA 0.126 4.434 4.320 -0.020 0.000 0.281 122 K C -1.503 175.185 176.600 0.146 0.000 1.027 122 K CA 0.181 56.589 56.287 0.201 0.000 0.989 122 K CB -0.019 32.559 32.500 0.131 0.000 0.935 122 K HN 0.389 nan 8.250 nan 0.000 0.475 123 Y N 2.271 122.612 120.300 0.069 0.000 2.365 123 Y HA 0.316 4.850 4.550 -0.027 0.000 0.340 123 Y C 0.416 176.342 175.900 0.044 0.000 1.016 123 Y CA 0.183 58.317 58.100 0.057 0.000 1.196 123 Y CB 1.343 39.831 38.460 0.047 0.000 1.167 123 Y HN 0.556 nan 8.280 nan 0.000 0.509 124 S N 3.030 118.796 115.700 0.111 0.000 2.543 124 S HA 0.697 5.155 4.470 -0.020 0.000 0.271 124 S C -1.266 173.385 174.600 0.085 0.000 1.148 124 S CA -0.794 57.461 58.200 0.092 0.000 0.914 124 S CB 0.450 63.685 63.200 0.059 0.000 1.096 124 S HN 0.560 nan 8.310 nan 0.000 0.471 125 V N 2.230 122.207 119.914 0.106 0.000 2.850 125 V HA 0.864 4.973 4.120 -0.020 0.000 0.315 125 V C -0.726 175.457 176.094 0.148 0.000 1.064 125 V CA -0.822 61.570 62.300 0.153 0.000 0.979 125 V CB 1.439 33.353 31.823 0.152 0.000 1.039 125 V HN 0.987 nan 8.190 nan 0.000 0.452 126 K N 2.405 122.935 120.400 0.217 0.000 2.422 126 K HA 0.559 4.868 4.320 -0.020 0.000 0.251 126 K C -0.025 176.733 176.600 0.263 0.000 0.933 126 K CA -0.853 55.538 56.287 0.174 0.000 0.798 126 K CB 2.417 34.978 32.500 0.102 0.000 1.238 126 K HN 0.494 nan 8.250 nan 0.000 0.428 127 L N 2.420 123.765 121.223 0.204 0.000 2.191 127 L HA -0.151 4.178 4.340 -0.020 0.000 0.212 127 L C 2.039 179.044 176.870 0.224 0.000 1.103 127 L CA 2.201 57.184 54.840 0.238 0.000 0.769 127 L CB -0.551 41.608 42.059 0.166 0.000 0.908 127 L HN 0.921 nan 8.230 nan 0.000 0.438 128 S N -2.152 113.634 115.700 0.142 0.000 2.469 128 S HA -0.127 4.331 4.470 -0.020 0.000 0.238 128 S C 1.359 175.966 174.600 0.011 0.000 0.998 128 S CA 1.079 59.328 58.200 0.082 0.000 0.957 128 S CB -0.534 62.695 63.200 0.050 0.000 0.764 128 S HN 0.504 nan 8.310 nan 0.000 0.514 129 D N -0.038 120.330 120.400 -0.053 0.000 2.339 129 D HA 0.226 4.854 4.640 -0.020 0.000 0.217 129 D C -0.686 175.200 176.300 -0.690 0.000 1.050 129 D CA 0.316 54.096 54.000 -0.366 0.000 0.856 129 D CB 0.159 40.657 40.800 -0.504 0.000 0.922 129 D HN 0.498 nan 8.370 nan 0.000 0.518 130 Y N -0.439 119.895 120.300 0.056 0.000 2.512 130 Y HA 0.278 4.815 4.550 -0.021 0.000 0.348 130 Y C -1.568 174.389 175.900 0.094 0.000 0.990 130 Y CA -1.931 56.206 58.100 0.061 0.000 1.033 130 Y CB 1.798 40.284 38.460 0.044 0.000 1.259 130 Y HN -0.278 nan 8.280 nan 0.000 0.461 131 P HA -0.012 nan 4.420 nan 0.000 0.224 131 P C 0.165 177.630 177.300 0.275 0.000 1.157 131 P CA 0.979 64.199 63.100 0.201 0.000 0.799 131 P CB 0.572 32.357 31.700 0.142 0.000 0.809 132 T N -3.946 110.772 114.554 0.273 0.000 2.901 132 T HA 0.362 4.700 4.350 -0.020 0.000 0.293 132 T C 0.596 175.358 174.700 0.103 0.000 1.084 132 T CA -0.801 61.479 62.100 0.301 0.000 1.008 132 T CB 1.358 70.357 68.868 0.219 0.000 1.170 132 T HN -0.199 nan 8.240 nan 0.000 0.509 133 L N 0.964 122.126 121.223 -0.102 0.000 2.093 133 L HA 0.084 4.412 4.340 -0.020 0.000 0.208 133 L C 2.684 179.378 176.870 -0.292 0.000 1.085 133 L CA 1.994 56.612 54.840 -0.369 0.000 0.755 133 L CB -1.139 40.522 42.059 -0.664 0.000 0.904 133 L HN 0.929 nan 8.230 nan 0.000 0.435 134 Q N -0.299 119.371 119.800 -0.217 0.000 2.124 134 Q HA -0.214 4.114 4.340 -0.020 0.000 0.202 134 Q C 1.823 177.686 176.000 -0.227 0.000 0.977 134 Q CA 2.092 57.740 55.803 -0.258 0.000 0.850 134 Q CB -0.296 28.345 28.738 -0.162 0.000 0.901 134 Q HN 0.555 nan 8.270 nan 0.000 0.429 135 D N -0.395 119.922 120.400 -0.137 0.000 2.117 135 D HA -0.146 4.482 4.640 -0.020 0.000 0.197 135 D C 1.598 177.616 176.300 -0.471 0.000 0.987 135 D CA 1.475 55.391 54.000 -0.140 0.000 0.829 135 D CB -0.246 40.603 40.800 0.080 0.000 0.961 135 D HN 0.421 nan 8.370 nan 0.000 0.460 136 A N 1.290 123.770 122.820 -0.566 0.000 1.898 136 A HA -0.016 4.292 4.320 -0.020 0.000 0.216 136 A C 2.366 179.669 177.584 -0.468 0.000 1.181 136 A CA 2.084 53.613 52.037 -0.847 0.000 0.620 136 A CB -0.691 18.075 19.000 -0.391 0.000 0.819 136 A HN 0.228 nan 8.150 nan 0.000 0.442 137 A N -0.429 122.183 122.820 -0.348 0.000 1.908 137 A HA -0.122 4.186 4.320 -0.020 0.000 0.218 137 A C 2.443 179.896 177.584 -0.218 0.000 1.181 137 A CA 2.224 54.090 52.037 -0.284 0.000 0.627 137 A CB -0.931 17.653 19.000 -0.692 0.000 0.818 137 A HN 0.454 nan 8.150 nan 0.000 0.445 138 S N -0.397 115.154 115.700 -0.248 0.000 2.382 138 S HA -0.006 4.452 4.470 -0.020 0.000 0.228 138 S C 2.204 176.734 174.600 -0.117 0.000 1.027 138 S CA 1.118 59.222 58.200 -0.160 0.000 0.991 138 S CB -0.367 62.751 63.200 -0.136 0.000 0.823 138 S HN 0.803 nan 8.310 nan 0.000 0.469 139 A N 1.274 123.985 122.820 -0.182 0.000 2.014 139 A HA 0.486 4.794 4.320 -0.020 0.000 0.218 139 A C 1.218 178.780 177.584 -0.037 0.000 1.163 139 A CA 0.701 52.675 52.037 -0.104 0.000 0.652 139 A CB -0.608 18.280 19.000 -0.187 0.000 0.808 139 A HN 0.493 nan 8.150 nan 0.000 0.449 140 A N -0.354 122.429 122.820 -0.061 0.000 2.445 140 A HA 0.427 4.735 4.320 -0.020 0.000 0.242 140 A C 1.167 178.771 177.584 0.034 0.000 1.075 140 A CA 0.434 52.477 52.037 0.011 0.000 0.777 140 A CB 0.365 19.377 19.000 0.019 0.000 1.013 140 A HN 1.172 nan 8.150 nan 0.000 0.493 141 V N -1.750 118.200 119.914 0.060 0.000 3.251 141 V HA 0.222 4.330 4.120 -0.020 0.000 0.239 141 V C 0.876 176.979 176.094 0.016 0.000 1.332 141 V CA 1.369 63.683 62.300 0.022 0.000 1.224 141 V CB 0.068 31.878 31.823 -0.022 0.000 1.004 141 V HN 0.804 nan 8.190 nan 0.000 0.464 142 D N 0.995 121.430 120.400 0.058 0.000 3.093 142 D HA 0.278 4.906 4.640 -0.020 0.000 0.206 142 D C 1.167 177.497 176.300 0.051 0.000 1.512 142 D CA 1.148 55.178 54.000 0.050 0.000 1.420 142 D CB 0.620 41.467 40.800 0.079 0.000 1.166 142 D HN 0.534 nan 8.370 nan 0.000 0.285 143 G N 0.635 109.481 108.800 0.078 0.000 2.412 143 G HA2 0.541 4.489 3.960 -0.020 0.000 0.318 143 G HA3 0.541 4.489 3.960 -0.020 0.000 0.318 143 G C -1.339 173.596 174.900 0.058 0.000 1.146 143 G CA -0.259 44.876 45.100 0.059 0.000 0.882 143 G HN 0.264 nan 8.290 nan 0.000 0.501 144 L N 1.724 122.974 121.223 0.046 0.000 2.439 144 L HA 0.665 4.993 4.340 -0.020 0.000 0.270 144 L C -1.351 175.557 176.870 0.063 0.000 0.972 144 L CA -0.999 53.874 54.840 0.055 0.000 0.836 144 L CB 1.891 43.980 42.059 0.051 0.000 1.255 144 L HN 0.437 nan 8.230 nan 0.000 0.404 145 L N 6.196 127.461 121.223 0.070 0.000 2.296 145 L HA 0.609 4.937 4.340 -0.020 0.000 0.286 145 L C -0.917 175.998 176.870 0.074 0.000 1.023 145 L CA -0.236 54.642 54.840 0.063 0.000 0.812 145 L CB 1.209 43.300 42.059 0.052 0.000 1.223 145 L HN 0.480 nan 8.230 nan 0.000 0.421 146 I N 5.692 126.297 120.570 0.059 0.000 2.269 146 I HA 0.225 4.383 4.170 -0.020 0.000 0.293 146 I C 0.196 176.325 176.117 0.019 0.000 1.106 146 I CA -0.111 61.215 61.300 0.044 0.000 1.248 146 I CB 0.279 38.256 38.000 -0.037 0.000 1.444 146 I HN 0.675 nan 8.210 nan 0.000 0.497 147 D N 5.810 126.239 120.400 0.048 0.000 2.440 147 D HA 0.079 4.707 4.640 -0.020 0.000 0.216 147 D C 0.424 176.751 176.300 0.044 0.000 1.150 147 D CA -0.277 53.745 54.000 0.035 0.000 0.832 147 D CB 0.581 41.404 40.800 0.037 0.000 0.992 147 D HN 0.581 nan 8.370 nan 0.000 0.502 148 R N -0.673 119.869 120.500 0.069 0.000 2.698 148 R HA 0.454 4.782 4.340 -0.020 0.000 0.275 148 R C -1.430 174.939 176.300 0.116 0.000 1.001 148 R CA -0.771 55.380 56.100 0.085 0.000 0.896 148 R CB 0.813 31.180 30.300 0.112 0.000 1.218 148 R HN -0.375 nan 8.270 nan 0.000 0.462 149 D N 1.478 121.937 120.400 0.098 0.000 2.472 149 D HA -0.004 4.624 4.640 -0.020 0.000 0.237 149 D C -1.151 175.304 176.300 0.258 0.000 1.141 149 D CA 0.760 54.841 54.000 0.135 0.000 0.875 149 D CB 0.409 41.260 40.800 0.085 0.000 1.192 149 D HN 0.410 nan 8.370 nan 0.000 0.450 150 Y N 2.268 122.700 120.300 0.219 0.000 2.326 150 Y HA 0.209 4.749 4.550 -0.017 0.000 0.331 150 Y C -0.436 175.669 175.900 0.342 0.000 0.962 150 Y CA -0.869 57.418 58.100 0.311 0.000 1.167 150 Y CB 0.778 39.519 38.460 0.470 0.000 1.148 150 Y HN 0.201 nan 8.280 nan 0.000 0.463 151 N N 7.313 125.899 118.700 -0.190 0.000 2.411 151 N HA 0.156 4.884 4.740 -0.020 0.000 0.259 151 N C -1.042 174.285 175.510 -0.305 0.000 1.103 151 N CA 0.114 53.058 53.050 -0.177 0.000 0.954 151 N CB 0.652 39.042 38.487 -0.161 0.000 1.085 151 N HN 0.553 nan 8.380 nan 0.000 0.485 152 F N 1.400 121.287 119.950 -0.105 0.000 2.483 152 F HA 0.572 5.088 4.527 -0.018 0.000 0.329 152 F C -0.298 175.489 175.800 -0.021 0.000 1.064 152 F CA -1.499 56.457 58.000 -0.074 0.000 0.986 152 F CB 0.406 39.414 39.000 0.013 0.000 1.218 152 F HN 0.309 nan 8.300 nan 0.000 0.484 153 Y N 0.444 120.818 120.300 0.123 0.000 2.352 153 Y HA 0.760 5.300 4.550 -0.018 0.000 0.326 153 Y C 0.401 176.416 175.900 0.193 0.000 1.166 153 Y CA -1.970 56.151 58.100 0.035 0.000 1.182 153 Y CB 0.433 38.910 38.460 0.028 0.000 1.216 153 Y HN 1.020 nan 8.280 nan 0.000 0.474 154 G N 0.933 109.876 108.800 0.237 0.000 2.305 154 G HA2 0.363 4.311 3.960 -0.020 0.000 0.243 154 G HA3 0.363 4.311 3.960 -0.020 0.000 0.243 154 G C 0.933 175.964 174.900 0.219 0.000 1.288 154 G CA 0.032 45.263 45.100 0.217 0.000 0.901 154 G HN 1.923 nan 8.290 nan 0.000 0.516 155 G N 1.167 110.035 108.800 0.114 0.000 2.179 155 G HA2 -0.278 3.670 3.960 -0.020 0.000 0.260 155 G HA3 -0.278 3.670 3.960 -0.020 0.000 0.260 155 G C 0.449 175.349 174.900 -0.000 0.000 0.977 155 G CA 0.537 45.679 45.100 0.071 0.000 0.641 155 G HN 1.013 nan 8.290 nan 0.000 0.533 156 E N 1.145 121.190 120.200 -0.258 0.000 2.465 156 E HA 0.375 4.714 4.350 -0.020 0.000 0.260 156 E C -0.300 176.172 176.600 -0.213 0.000 0.980 156 E CA 0.701 56.779 56.400 -0.537 0.000 0.927 156 E CB 0.205 29.299 29.700 -1.011 0.000 0.934 156 E HN 0.175 nan 8.360 nan 0.000 0.459 157 T N 4.021 118.507 114.554 -0.112 0.000 2.812 157 T HA 0.359 4.697 4.350 -0.020 0.000 0.282 157 T C -0.905 173.726 174.700 -0.115 0.000 0.990 157 T CA -0.675 61.384 62.100 -0.068 0.000 0.960 157 T CB 1.366 70.220 68.868 -0.023 0.000 0.948 157 T HN 0.239 nan 8.240 nan 0.000 0.438 158 V N 3.240 123.059 119.914 -0.160 0.000 2.417 158 V HA 0.408 4.516 4.120 -0.020 0.000 0.291 158 V C -0.251 175.553 176.094 -0.483 0.000 1.024 158 V CA -0.871 61.167 62.300 -0.437 0.000 0.861 158 V CB 1.686 33.069 31.823 -0.734 0.000 0.985 158 V HN 0.817 nan 8.190 nan 0.000 0.436 159 D N 3.493 123.615 120.400 -0.464 0.000 2.359 159 D HA 0.322 4.950 4.640 -0.020 0.000 0.230 159 D C 0.040 176.087 176.300 -0.422 0.000 1.118 159 D CA -0.372 53.450 54.000 -0.298 0.000 0.844 159 D CB 1.108 41.812 40.800 -0.160 0.000 1.059 159 D HN 0.371 nan 8.370 nan 0.000 0.493 160 F N 1.582 121.459 119.950 -0.121 0.000 2.692 160 F HA 0.250 4.770 4.527 -0.011 0.000 0.303 160 F C 2.100 177.853 175.800 -0.079 0.000 1.114 160 F CA 0.123 58.046 58.000 -0.129 0.000 1.361 160 F CB 0.235 39.142 39.000 -0.154 0.000 1.063 160 F HN 0.643 nan 8.300 nan 0.000 0.550 161 G N 0.272 109.105 108.800 0.055 0.000 2.179 161 G HA2 -0.141 3.807 3.960 -0.020 0.000 0.257 161 G HA3 -0.141 3.807 3.960 -0.020 0.000 0.257 161 G C 1.326 176.251 174.900 0.042 0.000 1.010 161 G CA 0.207 45.322 45.100 0.026 0.000 0.736 161 G HN 1.138 nan 8.290 nan 0.000 0.513 162 G N -1.339 107.500 108.800 0.066 0.000 2.168 162 G HA2 -0.310 3.638 3.960 -0.020 0.000 0.263 162 G HA3 -0.310 3.638 3.960 -0.020 0.000 0.263 162 G C 0.436 175.362 174.900 0.042 0.000 0.977 162 G CA 1.277 46.409 45.100 0.052 0.000 0.659 162 G HN 1.030 nan 8.290 nan 0.000 0.533 163 K N -0.010 120.421 120.400 0.051 0.000 2.237 163 K HA 0.470 4.778 4.320 -0.020 0.000 0.270 163 K C 0.443 177.048 176.600 0.010 0.000 1.015 163 K CA -0.514 55.790 56.287 0.029 0.000 0.949 163 K CB 1.820 34.343 32.500 0.038 0.000 0.976 163 K HN 0.014 nan 8.250 nan 0.000 0.472 164 V N 5.359 125.272 119.914 -0.002 0.000 2.338 164 V HA 0.152 4.260 4.120 -0.020 0.000 0.255 164 V C -0.055 176.024 176.094 -0.024 0.000 1.082 164 V CA -0.281 62.011 62.300 -0.013 0.000 0.951 164 V CB -0.610 31.209 31.823 -0.006 0.000 1.102 164 V HN 0.511 nan 8.190 nan 0.000 0.489 165 L N 3.887 125.078 121.223 -0.054 0.000 2.334 165 L HA 0.585 4.913 4.340 -0.020 0.000 0.276 165 L C 0.313 177.147 176.870 -0.060 0.000 1.014 165 L CA -0.383 54.419 54.840 -0.063 0.000 0.815 165 L CB 2.142 44.132 42.059 -0.115 0.000 1.268 165 L HN 0.396 nan 8.230 nan 0.000 0.428 166 T N 3.713 118.250 114.554 -0.029 0.000 2.853 166 T HA 0.506 4.845 4.350 -0.020 0.000 0.317 166 T C -0.011 174.685 174.700 -0.006 0.000 1.059 166 T CA -0.185 61.905 62.100 -0.016 0.000 0.954 166 T CB 0.032 68.898 68.868 -0.003 0.000 0.994 166 T HN 0.254 nan 8.240 nan 0.000 0.479 167 I N 3.136 123.703 120.570 -0.006 0.000 2.304 167 I HA 0.318 4.476 4.170 -0.020 0.000 0.291 167 I C 0.502 176.654 176.117 0.059 0.000 1.018 167 I CA -0.539 60.777 61.300 0.026 0.000 1.260 167 I CB 1.085 39.098 38.000 0.022 0.000 1.390 167 I HN 0.522 nan 8.210 nan 0.000 0.475 168 E N 6.379 126.613 120.200 0.056 0.000 2.129 168 E HA 0.402 4.740 4.350 -0.020 0.000 0.268 168 E C -1.476 175.153 176.600 0.048 0.000 0.900 168 E CA -0.620 55.810 56.400 0.049 0.000 0.755 168 E CB 1.208 30.928 29.700 0.034 0.000 1.117 168 E HN 0.628 nan 8.360 nan 0.000 0.410 169 C N 4.759 124.085 119.300 0.044 0.000 2.303 169 C HA 0.417 4.865 4.460 -0.020 0.000 0.326 169 C C 0.518 175.505 174.990 -0.004 0.000 1.285 169 C CA -0.669 58.349 59.018 0.000 0.000 1.675 169 C CB 0.333 28.061 27.740 -0.020 0.000 2.289 169 C HN 0.790 nan 8.230 nan 0.000 0.512 170 K N 1.447 121.831 120.400 -0.026 0.000 2.706 170 K HA 0.532 4.840 4.320 -0.020 0.000 0.203 170 K C -0.050 176.520 176.600 -0.049 0.000 1.102 170 K CA 0.090 56.363 56.287 -0.023 0.000 1.058 170 K CB 0.817 33.312 32.500 -0.008 0.000 0.779 170 K HN 0.790 nan 8.250 nan 0.000 0.483 171 A N 0.758 123.528 122.820 -0.082 0.000 2.515 171 A HA 0.531 4.839 4.320 -0.020 0.000 0.299 171 A C -1.560 175.944 177.584 -0.133 0.000 1.179 171 A CA -0.878 51.102 52.037 -0.094 0.000 0.656 171 A CB 1.068 20.040 19.000 -0.048 0.000 1.306 171 A HN 0.077 nan 8.150 nan 0.000 0.459 172 K N -0.047 120.312 120.400 -0.070 0.000 2.123 172 K HA 0.601 4.909 4.320 -0.020 0.000 0.259 172 K C -1.658 174.991 176.600 0.081 0.000 0.960 172 K CA -0.202 56.115 56.287 0.050 0.000 0.872 172 K CB 0.986 33.566 32.500 0.134 0.000 1.079 172 K HN 0.391 nan 8.250 nan 0.000 0.440 173 F N 2.808 122.962 119.950 0.341 0.000 2.391 173 F HA 0.362 4.877 4.527 -0.021 0.000 0.359 173 F C 0.269 176.345 175.800 0.459 0.000 1.122 173 F CA -0.758 57.492 58.000 0.416 0.000 1.120 173 F CB 0.344 39.519 39.000 0.291 0.000 1.142 173 F HN 0.186 nan 8.300 nan 0.000 0.483 174 I N 2.847 123.748 120.570 0.552 0.000 2.378 174 I HA 0.780 4.938 4.170 -0.020 0.000 0.291 174 I C 0.212 176.208 176.117 -0.202 0.000 0.992 174 I CA -0.394 61.035 61.300 0.216 0.000 1.154 174 I CB 1.647 39.718 38.000 0.118 0.000 1.315 174 I HN 0.687 nan 8.210 nan 0.000 0.448 175 G N 4.162 112.718 108.800 -0.407 0.000 2.402 175 G HA2 0.189 4.137 3.960 -0.020 0.000 0.301 175 G HA3 0.189 4.137 3.960 -0.020 0.000 0.301 175 G C -1.972 172.656 174.900 -0.452 0.000 1.615 175 G CA -0.873 43.684 45.100 -0.904 0.000 0.889 175 G HN 0.382 nan 8.290 nan 0.000 0.647 176 D N 0.194 120.424 120.400 -0.284 0.000 2.304 176 D HA 0.634 5.262 4.640 -0.020 0.000 0.247 176 D C 1.100 177.378 176.300 -0.038 0.000 1.089 176 D CA 1.639 55.578 54.000 -0.102 0.000 0.910 176 D CB 1.520 42.283 40.800 -0.062 0.000 1.199 176 D HN 1.496 nan 8.370 nan 0.000 0.426 177 G N 2.020 110.852 108.800 0.053 0.000 2.587 177 G HA2 -0.190 3.758 3.960 -0.020 0.000 0.212 177 G HA3 -0.190 3.758 3.960 -0.020 0.000 0.212 177 G C -0.673 174.347 174.900 0.200 0.000 1.327 177 G CA -0.831 44.328 45.100 0.099 0.000 0.898 177 G HN 0.586 nan 8.290 nan 0.000 0.551 178 N N -0.051 118.732 118.700 0.137 0.000 2.408 178 N HA 0.478 5.206 4.740 -0.020 0.000 0.280 178 N C -0.929 174.486 175.510 -0.159 0.000 1.002 178 N CA -0.638 52.388 53.050 -0.040 0.000 0.907 178 N CB 2.201 40.629 38.487 -0.097 0.000 1.161 178 N HN 0.502 nan 8.380 nan 0.000 0.488 179 L N 4.609 125.482 121.223 -0.584 0.000 2.257 179 L HA 0.496 4.824 4.340 -0.020 0.000 0.290 179 L C -0.912 175.632 176.870 -0.542 0.000 1.044 179 L CA -0.285 54.057 54.840 -0.830 0.000 0.810 179 L CB 0.362 41.500 42.059 -1.534 0.000 1.193 179 L HN 0.445 nan 8.230 nan 0.000 0.425 180 I N 5.897 126.306 120.570 -0.269 0.000 2.330 180 I HA 0.279 4.437 4.170 -0.020 0.000 0.289 180 I C -0.814 175.401 176.117 0.164 0.000 1.001 180 I CA -0.427 60.802 61.300 -0.118 0.000 1.193 180 I CB 0.726 38.681 38.000 -0.075 0.000 1.345 180 I HN 0.356 nan 8.210 nan 0.000 0.461 181 F N 4.223 124.125 119.950 -0.079 0.000 2.410 181 F HA 0.494 5.006 4.527 -0.025 0.000 0.349 181 F C 0.786 176.649 175.800 0.104 0.000 1.117 181 F CA -1.135 56.930 58.000 0.108 0.000 1.104 181 F CB 1.725 40.803 39.000 0.130 0.000 1.122 181 F HN 0.386 nan 8.300 nan 0.000 0.483 182 T N 0.315 115.064 114.554 0.326 0.000 2.906 182 T HA 0.449 4.787 4.350 -0.020 0.000 0.295 182 T C -0.362 174.477 174.700 0.232 0.000 1.075 182 T CA -0.991 61.228 62.100 0.198 0.000 1.005 182 T CB 2.102 71.024 68.868 0.090 0.000 1.136 182 T HN 0.466 nan 8.240 nan 0.000 0.498 183 K N 0.724 121.219 120.400 0.158 0.000 3.096 183 K HA -0.132 4.176 4.320 -0.020 0.000 0.266 183 K C -0.444 176.255 176.600 0.165 0.000 1.043 183 K CA 0.261 56.628 56.287 0.133 0.000 0.758 183 K CB -2.331 30.223 32.500 0.089 0.000 1.260 183 K HN 0.735 nan 8.250 nan 0.000 0.481 184 L N 0.509 121.816 121.223 0.139 0.000 2.349 184 L HA 0.272 4.600 4.340 -0.020 0.000 0.275 184 L C 1.524 178.425 176.870 0.051 0.000 1.115 184 L CA -0.028 54.837 54.840 0.042 0.000 0.820 184 L CB 0.998 43.020 42.059 -0.062 0.000 1.135 184 L HN 0.288 nan 8.230 nan 0.000 0.445 185 G N 2.355 111.173 108.800 0.031 0.000 2.527 185 G HA2 0.162 4.110 3.960 -0.020 0.000 0.248 185 G HA3 0.162 4.110 3.960 -0.020 0.000 0.248 185 G C -0.380 174.543 174.900 0.039 0.000 1.231 185 G CA -0.646 44.475 45.100 0.035 0.000 0.838 185 G HN 0.579 nan 8.290 nan 0.000 0.570 186 K N 0.386 120.814 120.400 0.046 0.000 2.472 186 K HA 0.327 4.635 4.320 -0.020 0.000 0.280 186 K C 1.207 177.829 176.600 0.037 0.000 1.028 186 K CA 1.193 57.511 56.287 0.053 0.000 1.045 186 K CB 0.586 33.110 32.500 0.040 0.000 0.902 186 K HN 0.997 nan 8.250 nan 0.000 0.478 187 G N 1.755 110.585 108.800 0.049 0.000 2.179 187 G HA2 -0.249 3.699 3.960 -0.020 0.000 0.220 187 G HA3 -0.249 3.699 3.960 -0.020 0.000 0.220 187 G C 0.093 175.011 174.900 0.030 0.000 0.990 187 G CA -0.158 44.963 45.100 0.036 0.000 0.646 187 G HN 0.540 nan 8.290 nan 0.000 0.517 188 S N 0.595 116.311 115.700 0.027 0.000 2.568 188 S HA 0.589 5.047 4.470 -0.020 0.000 0.282 188 S C 0.577 175.199 174.600 0.036 0.000 1.338 188 S CA 0.175 58.375 58.200 0.000 0.000 1.045 188 S CB 0.870 64.042 63.200 -0.047 0.000 0.873 188 S HN 0.560 nan 8.310 nan 0.000 0.516 189 R N 1.255 121.765 120.500 0.018 0.000 2.673 189 R HA 0.579 4.907 4.340 -0.020 0.000 0.281 189 R C -1.259 175.076 176.300 0.058 0.000 0.991 189 R CA -0.524 55.611 56.100 0.059 0.000 0.896 189 R CB 1.574 31.874 30.300 -0.000 0.000 1.201 189 R HN 0.500 nan 8.270 nan 0.000 0.457 190 I N 1.895 122.541 120.570 0.127 0.000 2.439 190 I HA 0.478 4.637 4.170 -0.020 0.000 0.283 190 I C -0.494 175.719 176.117 0.159 0.000 1.023 190 I CA -0.629 60.757 61.300 0.143 0.000 1.100 190 I CB 2.044 40.161 38.000 0.194 0.000 1.238 190 I HN 0.607 nan 8.210 nan 0.000 0.445 191 A N 4.027 126.920 122.820 0.122 0.000 2.342 191 A HA 0.764 5.072 4.320 -0.020 0.000 0.323 191 A C 0.782 178.430 177.584 0.106 0.000 1.125 191 A CA 0.058 52.164 52.037 0.116 0.000 0.785 191 A CB 1.232 20.270 19.000 0.063 0.000 1.221 191 A HN 1.174 nan 8.150 nan 0.000 0.463 192 G N 0.862 109.729 108.800 0.111 0.000 2.143 192 G HA2 -0.141 3.807 3.960 -0.020 0.000 0.249 192 G HA3 -0.141 3.807 3.960 -0.020 0.000 0.249 192 G C 0.317 175.296 174.900 0.132 0.000 0.981 192 G CA 0.092 45.256 45.100 0.108 0.000 0.665 192 G HN 1.392 nan 8.290 nan 0.000 0.528 193 V N 0.136 120.139 119.914 0.149 0.000 2.788 193 V HA 0.389 4.498 4.120 -0.020 0.000 0.307 193 V C 0.346 176.601 176.094 0.269 0.000 1.069 193 V CA 0.787 63.202 62.300 0.193 0.000 1.173 193 V CB 1.040 33.035 31.823 0.287 0.000 0.925 193 V HN 0.420 nan 8.190 nan 0.000 0.492 194 F N 6.214 126.218 119.950 0.090 0.000 2.553 194 F HA 0.588 5.100 4.527 -0.025 0.000 0.335 194 F C -0.294 175.606 175.800 0.167 0.000 1.148 194 F CA -0.963 57.117 58.000 0.132 0.000 0.963 194 F CB 1.294 40.333 39.000 0.064 0.000 1.217 194 F HN 0.301 nan 8.300 nan 0.000 0.441 195 M N 4.549 124.171 119.600 0.036 0.000 2.264 195 M HA 0.382 4.851 4.480 -0.020 0.000 0.352 195 M C -0.629 175.689 176.300 0.031 0.000 1.173 195 M CA -0.228 55.133 55.300 0.100 0.000 1.075 195 M CB 1.265 33.811 32.600 -0.091 0.000 1.621 195 M HN 0.694 nan 8.290 nan 0.000 0.457 196 E N 1.404 121.731 120.200 0.212 0.000 2.290 196 E HA 0.413 4.751 4.350 -0.020 0.000 0.274 196 E C -0.873 175.797 176.600 0.117 0.000 0.889 196 E CA -0.429 56.075 56.400 0.174 0.000 0.760 196 E CB 1.670 31.565 29.700 0.325 0.000 1.206 196 E HN 0.765 nan 8.360 nan 0.000 0.419 197 S N 1.947 117.682 115.700 0.057 0.000 2.584 197 S HA 0.014 4.473 4.470 -0.020 0.000 0.270 197 S C 1.224 175.819 174.600 -0.008 0.000 1.346 197 S CA 0.291 58.496 58.200 0.008 0.000 1.018 197 S CB 1.184 64.386 63.200 0.003 0.000 0.899 197 S HN 0.704 nan 8.310 nan 0.000 0.542 198 T N -1.204 113.318 114.554 -0.053 0.000 2.942 198 T HA 0.064 4.402 4.350 -0.020 0.000 0.265 198 T C 0.775 175.453 174.700 -0.037 0.000 1.062 198 T CA 0.686 62.756 62.100 -0.050 0.000 1.139 198 T CB -0.746 68.075 68.868 -0.079 0.000 0.883 198 T HN 0.627 nan 8.240 nan 0.000 0.468 199 T N 2.909 117.442 114.554 -0.034 0.000 2.856 199 T HA 0.411 4.749 4.350 -0.020 0.000 0.292 199 T C -0.296 174.380 174.700 -0.040 0.000 0.980 199 T CA -0.293 61.787 62.100 -0.033 0.000 1.091 199 T CB 1.243 70.099 68.868 -0.020 0.000 0.936 199 T HN 0.189 nan 8.240 nan 0.000 0.503 200 T N 6.583 121.096 114.554 -0.069 0.000 2.832 200 T HA 0.387 4.725 4.350 -0.020 0.000 0.313 200 T C -2.066 172.539 174.700 -0.157 0.000 1.035 200 T CA -1.102 60.933 62.100 -0.108 0.000 0.950 200 T CB 0.745 69.530 68.868 -0.138 0.000 0.984 200 T HN 0.415 nan 8.240 nan 0.000 0.486 201 P HA 0.339 nan 4.420 nan 0.000 0.281 201 P C -0.808 176.386 177.300 -0.176 0.000 1.281 201 P CA -0.961 62.093 63.100 -0.077 0.000 0.811 201 P CB 1.019 32.733 31.700 0.024 0.000 1.154 202 W N 0.341 121.630 121.300 -0.018 0.000 2.287 202 W HA 0.398 5.047 4.660 -0.019 0.000 0.313 202 W C 0.145 176.633 176.519 -0.052 0.000 1.267 202 W CA 0.069 57.392 57.345 -0.037 0.000 1.201 202 W CB 0.809 30.249 29.460 -0.033 0.000 1.196 202 W HN 0.117 nan 8.180 nan 0.000 0.536 203 V N 3.536 123.528 119.914 0.129 0.000 2.823 203 V HA 0.701 4.809 4.120 -0.020 0.000 0.312 203 V C -0.292 175.756 176.094 -0.077 0.000 1.072 203 V CA -1.583 60.716 62.300 -0.002 0.000 0.937 203 V CB 1.390 33.184 31.823 -0.048 0.000 1.013 203 V HN 0.505 nan 8.190 nan 0.000 0.430 204 I N 0.022 120.444 120.570 -0.246 0.000 2.676 204 I HA 0.695 4.853 4.170 -0.020 0.000 0.309 204 I C -0.185 175.708 176.117 -0.372 0.000 0.990 204 I CA -0.696 60.413 61.300 -0.319 0.000 1.168 204 I CB 1.713 39.490 38.000 -0.371 0.000 1.343 204 I HN 0.828 nan 8.210 nan 0.000 0.482 205 K N 5.473 125.643 120.400 -0.382 0.000 2.827 205 K HA 0.417 4.725 4.320 -0.020 0.000 0.186 205 K C -2.465 173.819 176.600 -0.526 0.000 1.093 205 K CA -1.537 54.353 56.287 -0.661 0.000 0.993 205 K CB 1.193 33.192 32.500 -0.835 0.000 1.199 205 K HN 0.461 nan 8.250 nan 0.000 0.598 206 P HA 0.056 nan 4.420 nan 0.000 0.237 206 P C -1.432 176.186 177.300 0.530 0.000 1.723 206 P CA -0.140 63.083 63.100 0.206 0.000 0.882 206 P CB -0.840 31.055 31.700 0.326 0.000 1.810 207 W N -0.712 120.638 121.300 0.083 0.000 3.167 207 W HA 0.569 5.217 4.660 -0.020 0.000 0.324 207 W C -0.524 175.978 176.519 -0.030 0.000 1.230 207 W CA -0.958 56.378 57.345 -0.016 0.000 1.184 207 W CB 0.155 29.466 29.460 -0.248 0.000 1.414 207 W HN -0.136 nan 8.180 nan 0.000 0.551 208 T N -1.446 113.188 114.554 0.133 0.000 2.862 208 T HA 0.179 4.517 4.350 -0.020 0.000 0.276 208 T C 0.854 175.594 174.700 0.068 0.000 0.974 208 T CA 0.319 62.441 62.100 0.037 0.000 0.966 208 T CB 1.047 69.948 68.868 0.054 0.000 1.072 208 T HN 0.641 nan 8.240 nan 0.000 0.538 209 D N -0.616 119.797 120.400 0.022 0.000 2.350 209 D HA -0.075 4.553 4.640 -0.020 0.000 0.216 209 D C 0.518 176.843 176.300 0.041 0.000 0.968 209 D CA 0.568 54.588 54.000 0.033 0.000 0.894 209 D CB -0.341 40.463 40.800 0.006 0.000 0.909 209 D HN 0.546 nan 8.370 nan 0.000 0.520 210 D N -0.013 120.412 120.400 0.041 0.000 2.368 210 D HA -0.000 4.628 4.640 -0.020 0.000 0.218 210 D C 0.249 176.560 176.300 0.018 0.000 1.112 210 D CA -0.262 53.756 54.000 0.029 0.000 0.834 210 D CB -0.420 40.398 40.800 0.029 0.000 0.953 210 D HN 0.029 nan 8.370 nan 0.000 0.505 211 N N 1.365 120.087 118.700 0.036 0.000 2.725 211 N HA -0.217 4.511 4.740 -0.020 0.000 0.249 211 N C -0.804 174.654 175.510 -0.087 0.000 1.103 211 N CA 0.465 53.481 53.050 -0.057 0.000 0.707 211 N CB -1.074 37.275 38.487 -0.229 0.000 1.043 211 N HN 0.347 nan 8.380 nan 0.000 0.553 212 Q N -0.604 119.214 119.800 0.030 0.000 2.261 212 Q HA 0.207 4.536 4.340 -0.020 0.000 0.252 212 Q C -0.144 175.952 176.000 0.160 0.000 0.915 212 Q CA -0.488 55.369 55.803 0.090 0.000 0.915 212 Q CB 0.589 29.402 28.738 0.124 0.000 1.204 212 Q HN 0.289 nan 8.270 nan 0.000 0.421 213 W N 2.611 124.052 121.300 0.235 0.000 2.223 213 W HA 0.101 4.749 4.660 -0.020 0.000 0.334 213 W C -0.240 176.423 176.519 0.241 0.000 1.334 213 W CA -0.335 57.181 57.345 0.285 0.000 1.246 213 W CB 0.337 29.968 29.460 0.285 0.000 1.184 213 W HN 0.366 nan 8.180 nan 0.000 0.563 214 L N 3.850 125.390 121.223 0.529 0.000 2.276 214 L HA 0.227 4.555 4.340 -0.020 0.000 0.286 214 L C 1.300 178.400 176.870 0.383 0.000 1.061 214 L CA -0.159 54.871 54.840 0.318 0.000 0.807 214 L CB 1.028 43.172 42.059 0.141 0.000 1.177 214 L HN 0.631 nan 8.230 nan 0.000 0.429 215 T N -2.951 111.802 114.554 0.330 0.000 2.990 215 T HA 0.034 4.372 4.350 -0.020 0.000 0.250 215 T C 0.372 175.247 174.700 0.292 0.000 1.041 215 T CA -0.357 61.972 62.100 0.381 0.000 1.010 215 T CB 0.030 69.110 68.868 0.353 0.000 1.003 215 T HN 0.457 nan 8.240 nan 0.000 0.499 216 D N 1.167 121.666 120.400 0.165 0.000 2.348 216 D HA 0.583 5.211 4.640 -0.020 0.000 0.253 216 D C 1.443 177.765 176.300 0.036 0.000 1.161 216 D CA 0.230 54.290 54.000 0.099 0.000 0.876 216 D CB 1.227 42.066 40.800 0.065 0.000 1.160 216 D HN 0.172 nan 8.370 nan 0.000 0.459 217 A N 4.178 127.031 122.820 0.055 0.000 1.892 217 A HA -0.152 4.156 4.320 -0.020 0.000 0.218 217 A C 2.156 179.711 177.584 -0.049 0.000 1.188 217 A CA 2.069 54.112 52.037 0.009 0.000 0.631 217 A CB -1.073 17.963 19.000 0.059 0.000 0.822 217 A HN 0.714 nan 8.150 nan 0.000 0.447 218 A N -0.456 122.348 122.820 -0.028 0.000 1.933 218 A HA 0.181 4.490 4.320 -0.020 0.000 0.218 218 A C 2.477 180.026 177.584 -0.058 0.000 1.175 218 A CA 2.042 54.054 52.037 -0.041 0.000 0.628 218 A CB -0.921 18.064 19.000 -0.025 0.000 0.814 218 A HN 1.095 nan 8.150 nan 0.000 0.444 219 A N -0.532 122.257 122.820 -0.052 0.000 1.898 219 A HA 0.029 4.337 4.320 -0.020 0.000 0.216 219 A C 2.202 179.719 177.584 -0.112 0.000 1.181 219 A CA 1.713 53.714 52.037 -0.060 0.000 0.620 219 A CB -0.827 18.158 19.000 -0.025 0.000 0.819 219 A HN 0.380 nan 8.150 nan 0.000 0.442 220 V N -0.338 119.471 119.914 -0.174 0.000 2.358 220 V HA -0.214 3.895 4.120 -0.020 0.000 0.246 220 V C 2.549 178.518 176.094 -0.208 0.000 1.047 220 V CA 1.876 64.011 62.300 -0.275 0.000 1.035 220 V CB -0.827 30.657 31.823 -0.565 0.000 0.658 220 V HN 0.359 nan 8.190 nan 0.000 0.452 221 V N 0.617 120.436 119.914 -0.157 0.000 2.392 221 V HA -0.279 3.829 4.120 -0.020 0.000 0.249 221 V C 2.696 178.724 176.094 -0.110 0.000 1.059 221 V CA 1.993 64.219 62.300 -0.124 0.000 1.051 221 V CB -1.180 30.583 31.823 -0.099 0.000 0.658 221 V HN 0.573 nan 8.190 nan 0.000 0.455 222 A N 0.517 123.278 122.820 -0.099 0.000 2.125 222 A HA -0.196 4.112 4.320 -0.020 0.000 0.219 222 A C 2.352 179.886 177.584 -0.084 0.000 1.156 222 A CA 2.069 54.057 52.037 -0.081 0.000 0.671 222 A CB -0.766 18.193 19.000 -0.068 0.000 0.794 222 A HN 0.673 nan 8.150 nan 0.000 0.459 223 T N -2.302 112.182 114.554 -0.116 0.000 3.113 223 T HA 0.272 4.610 4.350 -0.020 0.000 0.256 223 T C 0.595 175.241 174.700 -0.089 0.000 1.131 223 T CA -0.231 61.787 62.100 -0.136 0.000 1.074 223 T CB -0.678 68.058 68.868 -0.220 0.000 0.944 223 T HN 0.246 nan 8.240 nan 0.000 0.516 224 L N 2.549 123.750 121.223 -0.038 0.000 2.615 224 L HA 0.150 4.478 4.340 -0.020 0.000 0.284 224 L C 0.434 177.442 176.870 0.229 0.000 1.237 224 L CA 0.493 55.388 54.840 0.091 0.000 0.905 224 L CB 0.155 42.244 42.059 0.051 0.000 1.149 224 L HN 0.509 nan 8.230 nan 0.000 0.499 225 K N 2.833 123.378 120.400 0.241 0.000 2.536 225 K HA 0.437 4.745 4.320 -0.020 0.000 0.269 225 K C -1.357 175.099 176.600 -0.241 0.000 0.965 225 K CA -1.067 55.257 56.287 0.062 0.000 0.860 225 K CB 1.469 33.933 32.500 -0.059 0.000 1.423 225 K HN 0.324 nan 8.250 nan 0.000 0.438 226 Q N 1.333 120.727 119.800 -0.676 0.000 2.349 226 Q HA 0.308 4.636 4.340 -0.020 0.000 0.254 226 Q C -1.148 174.632 176.000 -0.368 0.000 0.980 226 Q CA -0.277 55.074 55.803 -0.753 0.000 0.924 226 Q CB 1.547 29.703 28.738 -0.970 0.000 1.209 226 Q HN 0.591 nan 8.270 nan 0.000 0.445 227 S N 1.672 117.219 115.700 -0.255 0.000 2.547 227 S HA 0.264 4.722 4.470 -0.020 0.000 0.270 227 S C -0.316 174.222 174.600 -0.103 0.000 1.150 227 S CA -0.701 57.407 58.200 -0.155 0.000 0.850 227 S CB 1.145 64.266 63.200 -0.131 0.000 1.118 227 S HN 0.622 nan 8.310 nan 0.000 0.461 228 K N 0.997 121.362 120.400 -0.059 0.000 2.444 228 K HA 0.188 4.496 4.320 -0.020 0.000 0.193 228 K C 0.514 177.116 176.600 0.004 0.000 1.024 228 K CA 0.241 56.520 56.287 -0.014 0.000 1.077 228 K CB 0.440 32.950 32.500 0.017 0.000 0.833 228 K HN 0.536 nan 8.250 nan 0.000 0.517 229 T N -0.809 113.719 114.554 -0.043 0.000 2.645 229 T HA 0.085 4.424 4.350 -0.020 0.000 0.300 229 T C -1.570 172.964 174.700 -0.275 0.000 1.210 229 T CA -0.587 61.452 62.100 -0.101 0.000 1.034 229 T CB 1.045 69.924 68.868 0.018 0.000 1.537 229 T HN 0.162 nan 8.240 nan 0.000 0.492 230 D N 0.222 120.243 120.400 -0.631 0.000 2.699 230 D HA -0.046 4.582 4.640 -0.020 0.000 0.239 230 D C 0.140 176.214 176.300 -0.376 0.000 1.136 230 D CA 2.056 55.727 54.000 -0.549 0.000 0.668 230 D CB -1.488 39.217 40.800 -0.158 0.000 1.060 230 D HN 1.210 nan 8.370 nan 0.000 0.429 231 G N -0.663 107.901 108.800 -0.394 0.000 2.362 231 G HA2 0.419 4.368 3.960 -0.020 0.000 0.288 231 G HA3 0.419 4.368 3.960 -0.020 0.000 0.288 231 G C -1.590 173.412 174.900 0.170 0.000 1.305 231 G CA -0.334 44.766 45.100 -0.001 0.000 0.910 231 G HN 0.494 nan 8.290 nan 0.000 0.518 232 Y N -1.750 118.622 120.300 0.119 0.000 2.597 232 Y HA 0.797 5.335 4.550 -0.020 0.000 0.340 232 Y C -0.289 175.686 175.900 0.125 0.000 1.097 232 Y CA -1.358 56.826 58.100 0.141 0.000 1.037 232 Y CB 0.935 39.522 38.460 0.212 0.000 1.305 232 Y HN 0.636 nan 8.280 nan 0.000 0.463 233 Q N 3.577 123.529 119.800 0.253 0.000 2.297 233 Q HA 0.294 4.622 4.340 -0.020 0.000 0.267 233 Q C -2.449 173.698 176.000 0.245 0.000 1.006 233 Q CA -1.749 54.159 55.803 0.175 0.000 0.896 233 Q CB 0.466 29.302 28.738 0.164 0.000 1.186 233 Q HN 0.389 nan 8.270 nan 0.000 0.392 234 P HA -0.087 nan 4.420 nan 0.000 0.266 234 P C -0.544 176.839 177.300 0.137 0.000 1.193 234 P CA 0.276 63.485 63.100 0.182 0.000 0.770 234 P CB 0.720 32.503 31.700 0.138 0.000 0.836 235 T N -2.361 112.239 114.554 0.077 0.000 2.831 235 T HA 0.320 4.659 4.350 -0.020 0.000 0.287 235 T C 1.128 175.591 174.700 -0.395 0.000 1.070 235 T CA -0.272 61.776 62.100 -0.086 0.000 1.010 235 T CB 0.593 69.437 68.868 -0.041 0.000 1.264 235 T HN 0.128 nan 8.240 nan 0.000 0.532 236 V N -0.043 119.590 119.914 -0.468 0.000 2.594 236 V HA -0.076 4.032 4.120 -0.020 0.000 0.253 236 V C 2.561 178.373 176.094 -0.470 0.000 1.069 236 V CA 2.198 64.040 62.300 -0.763 0.000 1.082 236 V CB -1.898 29.747 31.823 -0.296 0.000 0.680 236 V HN 1.024 nan 8.190 nan 0.000 0.469 237 S N 0.034 115.589 115.700 -0.241 0.000 2.419 237 S HA -0.240 4.218 4.470 -0.020 0.000 0.233 237 S C 1.614 176.312 174.600 0.163 0.000 1.016 237 S CA 1.471 59.634 58.200 -0.063 0.000 0.974 237 S CB -0.808 62.233 63.200 -0.266 0.000 0.786 237 S HN 0.687 nan 8.310 nan 0.000 0.492 238 D N 0.626 121.082 120.400 0.092 0.000 2.264 238 D HA -0.061 4.568 4.640 -0.020 0.000 0.208 238 D C 1.290 177.779 176.300 0.315 0.000 0.966 238 D CA 0.934 55.096 54.000 0.270 0.000 0.864 238 D CB -0.237 40.809 40.800 0.409 0.000 0.933 238 D HN 0.477 nan 8.370 nan 0.000 0.499 239 Y N 0.673 121.070 120.300 0.161 0.000 2.293 239 Y HA -0.088 4.450 4.550 -0.019 0.000 0.291 239 Y C 2.531 178.468 175.900 0.062 0.000 1.137 239 Y CA -0.125 58.040 58.100 0.108 0.000 1.202 239 Y CB -0.949 37.556 38.460 0.075 0.000 0.990 239 Y HN -0.137 nan 8.280 nan 0.000 0.537 240 V N -0.230 119.804 119.914 0.199 0.000 2.446 240 V HA -0.159 3.949 4.120 -0.020 0.000 0.244 240 V C 2.362 178.383 176.094 -0.123 0.000 1.039 240 V CA 1.666 64.012 62.300 0.078 0.000 1.045 240 V CB -0.437 31.479 31.823 0.156 0.000 0.681 240 V HN 0.125 nan 8.190 nan 0.000 0.459 241 K N 0.626 120.886 120.400 -0.233 0.000 2.097 241 K HA -0.083 4.225 4.320 -0.020 0.000 0.206 241 K C 0.208 176.289 176.600 -0.865 0.000 1.049 241 K CA 1.474 57.282 56.287 -0.798 0.000 0.933 241 K CB -0.178 31.712 32.500 -1.017 0.000 0.717 241 K HN 0.415 nan 8.250 nan 0.000 0.442 242 F N 1.175 121.087 119.950 -0.063 0.000 2.564 242 F HA 0.366 4.881 4.527 -0.020 0.000 0.361 242 F C -2.360 173.442 175.800 0.002 0.000 1.161 242 F CA -3.110 54.870 58.000 -0.033 0.000 1.198 242 F CB 1.102 40.117 39.000 0.025 0.000 1.424 242 F HN -0.187 nan 8.300 nan 0.000 0.517 243 P HA 0.203 nan 4.420 nan 0.000 0.264 243 P C 0.969 178.311 177.300 0.070 0.000 1.193 243 P CA 1.071 64.208 63.100 0.061 0.000 0.763 243 P CB 0.827 32.534 31.700 0.012 0.000 0.810 244 G N 3.123 111.952 108.800 0.048 0.000 2.213 244 G HA2 -0.310 3.638 3.960 -0.020 0.000 0.236 244 G HA3 -0.310 3.638 3.960 -0.020 0.000 0.236 244 G C 0.899 175.806 174.900 0.012 0.000 0.991 244 G CA 0.137 45.247 45.100 0.018 0.000 0.629 244 G HN 0.546 nan 8.290 nan 0.000 0.517 245 I N 0.871 121.483 120.570 0.070 0.000 2.546 245 I HA 0.022 4.181 4.170 -0.020 0.000 0.255 245 I C 2.396 178.506 176.117 -0.011 0.000 1.163 245 I CA 1.986 63.329 61.300 0.071 0.000 1.457 245 I CB -0.024 38.090 38.000 0.189 0.000 1.092 245 I HN 0.489 nan 8.210 nan 0.000 0.434 246 E N -0.011 120.103 120.200 -0.143 0.000 2.085 246 E HA -0.245 4.093 4.350 -0.020 0.000 0.194 246 E C 1.876 178.309 176.600 -0.278 0.000 0.994 246 E CA 1.926 58.024 56.400 -0.503 0.000 0.801 246 E CB 0.050 29.231 29.700 -0.865 0.000 0.743 246 E HN 0.395 nan 8.360 nan 0.000 0.453 247 T N 0.801 115.253 114.554 -0.170 0.000 2.857 247 T HA -0.027 4.311 4.350 -0.020 0.000 0.266 247 T C 1.734 176.380 174.700 -0.090 0.000 1.048 247 T CA 0.795 62.825 62.100 -0.116 0.000 1.139 247 T CB 0.012 68.831 68.868 -0.082 0.000 0.874 247 T HN 0.156 nan 8.240 nan 0.000 0.455 248 L N 0.105 121.283 121.223 -0.075 0.000 2.375 248 L HA 0.273 4.601 4.340 -0.020 0.000 0.215 248 L C 0.660 177.484 176.870 -0.076 0.000 1.108 248 L CA 0.077 54.878 54.840 -0.066 0.000 0.830 248 L CB -0.303 41.726 42.059 -0.050 0.000 0.959 248 L HN 0.174 nan 8.230 nan 0.000 0.457 249 L N 2.331 123.512 121.223 -0.071 0.000 2.453 249 L HA 0.116 4.444 4.340 -0.020 0.000 0.272 249 L C -1.743 175.066 176.870 -0.103 0.000 1.182 249 L CA -1.625 53.171 54.840 -0.074 0.000 0.858 249 L CB 0.235 42.285 42.059 -0.015 0.000 1.120 249 L HN -0.131 nan 8.230 nan 0.000 0.474 250 P HA 0.099 nan 4.420 nan 0.000 0.269 250 P C -2.308 174.904 177.300 -0.147 0.000 1.215 250 P CA -1.432 61.563 63.100 -0.174 0.000 0.780 250 P CB 0.160 31.692 31.700 -0.279 0.000 0.898 251 P HA -0.177 nan 4.420 nan 0.000 0.218 251 P C 1.100 178.355 177.300 -0.075 0.000 1.148 251 P CA 1.556 64.612 63.100 -0.074 0.000 0.822 251 P CB -0.356 31.309 31.700 -0.057 0.000 0.784 252 N N -0.239 118.373 118.700 -0.146 0.000 2.512 252 N HA -0.038 4.690 4.740 -0.020 0.000 0.183 252 N C 1.181 176.622 175.510 -0.114 0.000 1.073 252 N CA 1.213 54.186 53.050 -0.127 0.000 0.911 252 N CB -1.100 37.283 38.487 -0.173 0.000 0.964 252 N HN 0.069 nan 8.380 nan 0.000 0.447 253 A N -0.627 122.098 122.820 -0.158 0.000 2.348 253 A HA 0.196 4.504 4.320 -0.020 0.000 0.224 253 A C 0.442 178.057 177.584 0.053 0.000 1.227 253 A CA -0.228 51.785 52.037 -0.041 0.000 0.885 253 A CB 0.094 19.023 19.000 -0.119 0.000 0.933 253 A HN 0.155 nan 8.150 nan 0.000 0.506 254 K N -0.893 119.540 120.400 0.055 0.000 2.164 254 K HA 0.485 4.793 4.320 -0.020 0.000 0.258 254 K C 0.703 177.365 176.600 0.103 0.000 0.951 254 K CA 0.017 56.375 56.287 0.118 0.000 0.844 254 K CB 1.368 33.948 32.500 0.132 0.000 1.099 254 K HN 0.441 nan 8.250 nan 0.000 0.435 255 G N 1.764 110.631 108.800 0.112 0.000 2.153 255 G HA2 -0.301 3.647 3.960 -0.020 0.000 0.252 255 G HA3 -0.301 3.647 3.960 -0.020 0.000 0.252 255 G C -0.067 174.876 174.900 0.073 0.000 0.994 255 G CA 0.085 45.236 45.100 0.084 0.000 0.698 255 G HN 0.605 nan 8.290 nan 0.000 0.521 256 Q N -0.646 119.205 119.800 0.085 0.000 2.394 256 Q HA 0.460 4.788 4.340 -0.020 0.000 0.248 256 Q C 0.485 176.526 176.000 0.069 0.000 0.992 256 Q CA 0.215 56.068 55.803 0.084 0.000 0.888 256 Q CB 0.549 29.352 28.738 0.109 0.000 1.257 256 Q HN 0.229 nan 8.270 nan 0.000 0.462 257 N N 1.660 120.394 118.700 0.057 0.000 2.646 257 N HA 0.164 4.892 4.740 -0.020 0.000 0.296 257 N C -1.684 173.846 175.510 0.034 0.000 1.886 257 N CA -0.011 53.065 53.050 0.043 0.000 0.855 257 N CB 0.530 39.037 38.487 0.034 0.000 1.336 257 N HN 0.383 nan 8.380 nan 0.000 0.496 258 I N 1.476 122.070 120.570 0.040 0.000 2.304 258 I HA 0.397 4.556 4.170 -0.020 0.000 0.291 258 I C -0.079 176.052 176.117 0.023 0.000 1.018 258 I CA -0.107 61.209 61.300 0.027 0.000 1.260 258 I CB 0.362 38.378 38.000 0.027 0.000 1.390 258 I HN 0.109 nan 8.210 nan 0.000 0.475 259 T N 3.299 117.857 114.554 0.007 0.000 2.956 259 T HA 0.232 4.570 4.350 -0.020 0.000 0.312 259 T C -0.316 174.379 174.700 -0.009 0.000 1.151 259 T CA -0.639 61.455 62.100 -0.011 0.000 1.024 259 T CB 2.107 70.956 68.868 -0.032 0.000 1.140 259 T HN 0.450 nan 8.240 nan 0.000 0.473 260 S N 1.851 117.540 115.700 -0.019 0.000 2.461 260 S HA 0.573 5.031 4.470 -0.020 0.000 0.322 260 S C -0.535 174.001 174.600 -0.106 0.000 1.063 260 S CA -0.395 57.833 58.200 0.047 0.000 1.120 260 S CB -0.022 63.234 63.200 0.094 0.000 0.968 260 S HN 0.663 nan 8.310 nan 0.000 0.467 261 T N 5.700 120.179 114.554 -0.126 0.000 2.792 261 T HA 0.368 4.706 4.350 -0.020 0.000 0.280 261 T C -0.635 173.795 174.700 -0.450 0.000 0.990 261 T CA -0.451 61.443 62.100 -0.344 0.000 0.960 261 T CB 1.030 69.742 68.868 -0.259 0.000 0.939 261 T HN 0.549 nan 8.240 nan 0.000 0.439 262 L N 3.941 124.799 121.223 -0.609 0.000 2.315 262 L HA 0.395 4.723 4.340 -0.020 0.000 0.283 262 L C 0.279 176.815 176.870 -0.557 0.000 1.089 262 L CA 0.007 54.478 54.840 -0.615 0.000 0.833 262 L CB 0.252 42.027 42.059 -0.473 0.000 1.170 262 L HN 0.644 nan 8.230 nan 0.000 0.442 263 E N 5.802 125.687 120.200 -0.524 0.000 2.113 263 E HA 0.303 4.641 4.350 -0.020 0.000 0.273 263 E C -1.124 175.256 176.600 -0.367 0.000 0.924 263 E CA -0.799 55.355 56.400 -0.411 0.000 0.764 263 E CB 0.837 30.367 29.700 -0.282 0.000 1.104 263 E HN 0.511 nan 8.360 nan 0.000 0.406 264 I N 4.954 125.286 120.570 -0.396 0.000 2.304 264 I HA 0.287 4.446 4.170 -0.020 0.000 0.291 264 I C 0.234 176.314 176.117 -0.063 0.000 1.018 264 I CA -0.244 60.943 61.300 -0.188 0.000 1.260 264 I CB 0.786 38.657 38.000 -0.216 0.000 1.390 264 I HN 0.559 nan 8.210 nan 0.000 0.475 265 R N 6.027 126.538 120.500 0.018 0.000 2.343 265 R HA 0.314 4.642 4.340 -0.020 0.000 0.320 265 R C -0.193 176.151 176.300 0.072 0.000 0.956 265 R CA -0.267 55.848 56.100 0.026 0.000 0.836 265 R CB 0.651 30.957 30.300 0.009 0.000 1.151 265 R HN 0.648 nan 8.270 nan 0.000 0.450 266 E N 1.577 121.823 120.200 0.077 0.000 2.297 266 E HA -0.259 4.079 4.350 -0.020 0.000 0.228 266 E C -0.979 175.703 176.600 0.136 0.000 1.213 266 E CA 0.468 56.931 56.400 0.104 0.000 0.712 266 E CB -1.433 28.316 29.700 0.081 0.000 1.202 266 E HN 0.501 nan 8.360 nan 0.000 0.376 267 C N 0.111 119.508 119.300 0.162 0.000 2.454 267 C HA 0.730 5.178 4.460 -0.020 0.000 0.336 267 C C 0.598 175.721 174.990 0.222 0.000 1.189 267 C CA -0.680 58.445 59.018 0.178 0.000 1.877 267 C CB 0.843 28.688 27.740 0.176 0.000 2.348 267 C HN 0.327 nan 8.230 nan 0.000 0.508 268 I N 1.569 122.269 120.570 0.217 0.000 2.474 268 I HA 0.540 4.699 4.170 -0.020 0.000 0.294 268 I C 0.877 177.128 176.117 0.224 0.000 1.005 268 I CA 0.219 61.680 61.300 0.268 0.000 1.113 268 I CB 1.490 39.648 38.000 0.263 0.000 1.289 268 I HN 0.977 nan 8.210 nan 0.000 0.436 269 G N 4.277 113.236 108.800 0.264 0.000 2.225 269 G HA2 -0.163 3.785 3.960 -0.020 0.000 0.264 269 G HA3 -0.163 3.785 3.960 -0.020 0.000 0.264 269 G C -0.382 174.619 174.900 0.168 0.000 1.060 269 G CA -0.292 44.929 45.100 0.202 0.000 0.833 269 G HN 0.412 nan 8.290 nan 0.000 0.498 270 V N 0.078 120.113 119.914 0.202 0.000 2.435 270 V HA 0.571 4.679 4.120 -0.020 0.000 0.290 270 V C 0.227 176.470 176.094 0.249 0.000 1.030 270 V CA -0.672 61.753 62.300 0.208 0.000 0.881 270 V CB 1.828 33.791 31.823 0.234 0.000 0.983 270 V HN 0.406 nan 8.190 nan 0.000 0.445 271 E N 3.103 123.447 120.200 0.239 0.000 2.187 271 E HA 0.556 4.894 4.350 -0.020 0.000 0.268 271 E C -1.444 175.351 176.600 0.326 0.000 0.896 271 E CA -0.663 55.901 56.400 0.275 0.000 0.766 271 E CB 2.677 32.579 29.700 0.337 0.000 1.142 271 E HN 0.413 nan 8.360 nan 0.000 0.408 272 V N 4.177 124.256 119.914 0.276 0.000 2.370 272 V HA 0.226 4.335 4.120 -0.020 0.000 0.283 272 V C -0.279 175.859 176.094 0.073 0.000 1.023 272 V CA -0.546 61.880 62.300 0.210 0.000 0.857 272 V CB 0.832 32.767 31.823 0.186 0.000 0.985 272 V HN 0.635 nan 8.190 nan 0.000 0.443 273 H N 5.073 124.168 119.070 0.042 0.000 2.495 273 H HA 0.484 5.055 4.556 0.025 0.000 0.348 273 H C 0.170 175.503 175.328 0.009 0.000 1.113 273 H CA -0.704 55.359 56.048 0.025 0.000 1.195 273 H CB 1.504 31.288 29.762 0.037 0.000 1.521 273 H HN 0.594 nan 8.280 nan 0.000 0.509 274 R N -0.058 120.492 120.500 0.084 0.000 3.525 274 R HA -0.159 4.169 4.340 -0.020 0.000 0.276 274 R C -0.113 176.207 176.300 0.033 0.000 1.116 274 R CA 0.425 56.565 56.100 0.066 0.000 0.745 274 R CB -1.843 28.518 30.300 0.102 0.000 1.185 274 R HN 0.565 nan 8.270 nan 0.000 0.454 275 A N 0.606 123.383 122.820 -0.072 0.000 2.371 275 A HA 0.603 4.911 4.320 -0.020 0.000 0.257 275 A C 0.549 178.087 177.584 -0.077 0.000 1.089 275 A CA 0.451 52.404 52.037 -0.141 0.000 0.794 275 A CB 1.349 19.984 19.000 -0.608 0.000 1.029 275 A HN 0.318 nan 8.150 nan 0.000 0.488 276 S N -0.597 115.129 115.700 0.045 0.000 2.819 276 S HA 0.907 5.365 4.470 -0.020 0.000 0.299 276 S C -0.184 174.256 174.600 -0.267 0.000 1.192 276 S CA 0.322 58.522 58.200 0.000 0.000 0.847 276 S CB 1.411 64.677 63.200 0.110 0.000 1.224 276 S HN 2.497 nan 8.310 nan 0.000 0.537 277 G N -0.075 108.322 108.800 -0.671 0.000 2.356 277 G HA2 0.337 4.285 3.960 -0.020 0.000 0.288 277 G HA3 0.337 4.285 3.960 -0.020 0.000 0.288 277 G C -2.517 172.086 174.900 -0.496 0.000 1.302 277 G CA -0.722 43.639 45.100 -1.232 0.000 0.887 277 G HN 0.803 nan 8.290 nan 0.000 0.521 278 L N 0.557 121.612 121.223 -0.279 0.000 2.409 278 L HA 0.562 4.890 4.340 -0.020 0.000 0.272 278 L C 0.706 177.581 176.870 0.008 0.000 0.980 278 L CA -0.877 53.960 54.840 -0.004 0.000 0.826 278 L CB 1.829 43.962 42.059 0.123 0.000 1.268 278 L HN 0.721 nan 8.230 nan 0.000 0.407 279 M N 1.180 120.804 119.600 0.040 0.000 2.360 279 M HA -0.197 4.271 4.480 -0.020 0.000 0.202 279 M C -0.139 176.151 176.300 -0.016 0.000 0.390 279 M CA 0.738 56.057 55.300 0.032 0.000 0.470 279 M CB -1.808 30.809 32.600 0.030 0.000 1.637 279 M HN 0.707 nan 8.290 nan 0.000 0.885 280 A N -0.093 122.705 122.820 -0.038 0.000 2.312 280 A HA 0.884 5.192 4.320 -0.020 0.000 0.326 280 A C 0.683 178.145 177.584 -0.203 0.000 1.172 280 A CA 0.307 52.251 52.037 -0.156 0.000 0.821 280 A CB 1.314 20.232 19.000 -0.137 0.000 1.166 280 A HN 0.736 nan 8.150 nan 0.000 0.493 281 G N -0.237 108.271 108.800 -0.487 0.000 2.619 281 G HA2 0.674 4.622 3.960 -0.020 0.000 0.296 281 G HA3 0.674 4.622 3.960 -0.020 0.000 0.296 281 G C -1.531 172.749 174.900 -1.033 0.000 1.334 281 G CA -0.483 44.332 45.100 -0.475 0.000 0.934 281 G HN 0.449 nan 8.290 nan 0.000 0.476 282 F N 0.334 120.175 119.950 -0.182 0.000 2.579 282 F HA 0.536 5.054 4.527 -0.016 0.000 0.325 282 F C -0.483 175.091 175.800 -0.377 0.000 1.162 282 F CA -0.808 57.012 58.000 -0.299 0.000 0.946 282 F CB 2.455 41.317 39.000 -0.230 0.000 1.211 282 F HN 0.378 nan 8.300 nan 0.000 0.447 283 L N 4.515 125.493 121.223 -0.409 0.000 2.349 283 L HA 0.671 4.999 4.340 -0.020 0.000 0.278 283 L C -1.762 174.787 176.870 -0.535 0.000 0.996 283 L CA -0.631 53.980 54.840 -0.382 0.000 0.825 283 L CB 0.823 42.708 42.059 -0.290 0.000 1.243 283 L HN 0.379 nan 8.230 nan 0.000 0.412 284 F N 4.555 124.286 119.950 -0.364 0.000 2.332 284 F HA 0.542 5.054 4.527 -0.025 0.000 0.368 284 F C 0.390 176.090 175.800 -0.167 0.000 1.110 284 F CA -0.451 57.406 58.000 -0.238 0.000 1.087 284 F CB 0.992 39.839 39.000 -0.256 0.000 1.235 284 F HN 0.412 nan 8.300 nan 0.000 0.470 285 R N 1.789 122.285 120.500 -0.007 0.000 2.246 285 R HA 0.535 4.863 4.340 -0.020 0.000 0.332 285 R C 0.781 177.073 176.300 -0.014 0.000 0.974 285 R CA 0.089 56.163 56.100 -0.044 0.000 0.837 285 R CB 0.871 31.122 30.300 -0.080 0.000 1.145 285 R HN 0.857 nan 8.270 nan 0.000 0.467 286 G N 2.942 111.716 108.800 -0.043 0.000 2.221 286 G HA2 -0.288 3.660 3.960 -0.020 0.000 0.265 286 G HA3 -0.288 3.660 3.960 -0.020 0.000 0.265 286 G C -0.069 174.798 174.900 -0.055 0.000 1.041 286 G CA 0.248 45.322 45.100 -0.044 0.000 0.807 286 G HN 0.627 nan 8.290 nan 0.000 0.502 287 C N -0.821 118.415 119.300 -0.106 0.000 2.335 287 C HA 0.883 5.331 4.460 -0.020 0.000 0.363 287 C C 0.348 175.051 174.990 -0.478 0.000 1.198 287 C CA -0.599 58.385 59.018 -0.056 0.000 2.279 287 C CB 1.159 29.011 27.740 0.186 0.000 2.334 287 C HN 0.618 nan 8.230 nan 0.000 0.559 288 H N -1.147 117.945 119.070 0.037 0.000 2.930 288 H HA 0.495 5.039 4.556 -0.021 0.000 0.371 288 H C -0.346 174.945 175.328 -0.061 0.000 1.169 288 H CA -0.693 55.250 56.048 -0.174 0.000 1.157 288 H CB 0.544 30.218 29.762 -0.147 0.000 1.789 288 H HN 0.568 nan 8.280 nan 0.000 0.547 289 F N -1.004 119.004 119.950 0.097 0.000 3.091 289 F HA -0.275 4.239 4.527 -0.022 0.000 0.288 289 F C -0.326 175.511 175.800 0.061 0.000 0.907 289 F CA -0.132 57.914 58.000 0.077 0.000 1.028 289 F CB -2.205 36.853 39.000 0.097 0.000 1.022 289 F HN 0.369 nan 8.300 nan 0.000 0.665 290 C N 0.578 119.905 119.300 0.045 0.000 2.454 290 C HA 0.796 5.245 4.460 -0.020 0.000 0.336 290 C C 0.377 175.305 174.990 -0.104 0.000 1.189 290 C CA -1.114 57.924 59.018 0.034 0.000 1.877 290 C CB 2.071 29.858 27.740 0.078 0.000 2.348 290 C HN 0.325 nan 8.230 nan 0.000 0.508 291 K N 1.487 121.857 120.400 -0.049 0.000 2.464 291 K HA 0.545 4.853 4.320 -0.020 0.000 0.253 291 K C -1.249 175.331 176.600 -0.033 0.000 0.933 291 K CA -0.691 55.574 56.287 -0.036 0.000 0.801 291 K CB 2.006 34.499 32.500 -0.012 0.000 1.271 291 K HN 0.467 nan 8.250 nan 0.000 0.430 292 M N 3.295 122.897 119.600 0.004 0.000 2.055 292 M HA 0.233 4.701 4.480 -0.020 0.000 0.346 292 M C -1.667 174.578 176.300 -0.092 0.000 1.074 292 M CA -0.550 54.748 55.300 -0.003 0.000 1.009 292 M CB 0.891 33.509 32.600 0.030 0.000 1.423 292 M HN 0.326 nan 8.290 nan 0.000 0.410 293 V N 5.091 124.864 119.914 -0.236 0.000 2.459 293 V HA 0.402 4.511 4.120 -0.020 0.000 0.295 293 V C -0.228 175.760 176.094 -0.177 0.000 1.029 293 V CA -0.638 61.483 62.300 -0.299 0.000 0.874 293 V CB 1.648 33.022 31.823 -0.747 0.000 0.985 293 V HN 0.873 nan 8.190 nan 0.000 0.438 294 D N 2.198 122.575 120.400 -0.038 0.000 2.708 294 D HA -0.176 4.452 4.640 -0.020 0.000 0.236 294 D C 0.660 176.976 176.300 0.027 0.000 1.146 294 D CA 1.191 55.208 54.000 0.029 0.000 0.662 294 D CB -0.724 40.108 40.800 0.052 0.000 1.059 294 D HN 1.020 nan 8.370 nan 0.000 0.428 295 A N 0.791 123.627 122.820 0.027 0.000 2.580 295 A HA 0.021 4.329 4.320 -0.020 0.000 0.244 295 A C 1.025 178.632 177.584 0.038 0.000 1.045 295 A CA 0.320 52.356 52.037 -0.002 0.000 0.761 295 A CB 0.134 19.160 19.000 0.043 0.000 0.962 295 A HN 0.247 nan 8.150 nan 0.000 0.512 296 N N 2.621 121.334 118.700 0.023 0.000 3.250 296 N HA -0.014 4.714 4.740 -0.020 0.000 0.307 296 N C 0.293 175.843 175.510 0.067 0.000 1.355 296 N CA 0.337 53.419 53.050 0.055 0.000 1.192 296 N CB -1.052 37.479 38.487 0.073 0.000 1.478 296 N HN 0.775 nan 8.380 nan 0.000 0.543 297 N N 0.275 119.013 118.700 0.062 0.000 2.714 297 N HA -0.129 4.599 4.740 -0.020 0.000 0.253 297 N C -2.332 173.235 175.510 0.095 0.000 1.024 297 N CA -0.247 52.845 53.050 0.070 0.000 0.726 297 N CB -0.031 38.491 38.487 0.058 0.000 0.908 297 N HN 0.365 nan 8.380 nan 0.000 0.542 298 P HA 0.001 nan 4.420 nan 0.000 0.266 298 P C -0.404 176.986 177.300 0.150 0.000 1.195 298 P CA 0.187 63.356 63.100 0.114 0.000 0.768 298 P CB 1.299 33.133 31.700 0.222 0.000 0.838 299 S N 1.759 117.551 115.700 0.154 0.000 2.438 299 S HA 0.523 4.981 4.470 -0.020 0.000 0.293 299 S C 0.539 175.257 174.600 0.196 0.000 1.141 299 S CA -0.546 57.805 58.200 0.251 0.000 1.080 299 S CB -0.229 63.148 63.200 0.296 0.000 0.978 299 S HN 0.582 nan 8.310 nan 0.000 0.479 300 G N 3.034 111.971 108.800 0.228 0.000 2.572 300 G HA2 0.562 4.510 3.960 -0.020 0.000 0.261 300 G HA3 0.562 4.510 3.960 -0.020 0.000 0.261 300 G C 0.483 175.468 174.900 0.142 0.000 1.197 300 G CA -0.215 44.981 45.100 0.161 0.000 0.870 300 G HN 0.898 nan 8.290 nan 0.000 0.548 301 G N -0.603 108.249 108.800 0.087 0.000 3.019 301 G HA2 0.393 4.342 3.960 -0.020 0.000 0.152 301 G HA3 0.393 4.342 3.960 -0.020 0.000 0.152 301 G C 1.089 176.042 174.900 0.089 0.000 1.320 301 G CA 0.250 45.397 45.100 0.079 0.000 1.013 301 G HN 0.642 nan 8.290 nan 0.000 0.593 302 K N -0.140 120.301 120.400 0.067 0.000 2.062 302 K HA 0.022 4.330 4.320 -0.020 0.000 0.205 302 K C 0.410 177.037 176.600 0.046 0.000 1.051 302 K CA 1.063 57.392 56.287 0.070 0.000 0.941 302 K CB -0.221 32.313 32.500 0.056 0.000 0.719 302 K HN 0.318 nan 8.250 nan 0.000 0.440 303 D N 0.008 120.422 120.400 0.024 0.000 2.387 303 D HA 0.229 4.857 4.640 -0.020 0.000 0.251 303 D C -0.007 176.305 176.300 0.020 0.000 1.141 303 D CA 0.142 54.151 54.000 0.014 0.000 0.987 303 D CB 0.599 41.388 40.800 -0.020 0.000 1.116 303 D HN 0.318 nan 8.370 nan 0.000 0.491 304 G N -0.078 108.740 108.800 0.029 0.000 2.474 304 G HA2 0.075 4.023 3.960 -0.020 0.000 0.233 304 G HA3 0.075 4.023 3.960 -0.020 0.000 0.233 304 G C 1.274 176.189 174.900 0.025 0.000 1.278 304 G CA -0.256 44.867 45.100 0.040 0.000 0.861 304 G HN 0.454 nan 8.290 nan 0.000 0.567 305 I N 0.815 121.426 120.570 0.067 0.000 2.333 305 I HA 0.081 4.239 4.170 -0.020 0.000 0.246 305 I C 0.653 176.857 176.117 0.145 0.000 1.106 305 I CA 1.044 62.416 61.300 0.120 0.000 1.411 305 I CB -0.153 37.955 38.000 0.181 0.000 1.082 305 I HN 0.250 nan 8.210 nan 0.000 0.420 306 I N 0.550 121.152 120.570 0.053 0.000 2.439 306 I HA 0.269 4.427 4.170 -0.020 0.000 0.285 306 I C -0.921 175.078 176.117 -0.197 0.000 1.021 306 I CA -0.122 61.151 61.300 -0.045 0.000 1.091 306 I CB 1.941 39.880 38.000 -0.103 0.000 1.242 306 I HN -0.142 nan 8.210 nan 0.000 0.439 307 T N 5.774 120.151 114.554 -0.296 0.000 2.879 307 T HA 0.524 4.862 4.350 -0.020 0.000 0.290 307 T C -0.744 173.634 174.700 -0.537 0.000 0.993 307 T CA -0.401 61.488 62.100 -0.353 0.000 0.975 307 T CB 0.879 69.604 68.868 -0.238 0.000 0.981 307 T HN 0.090 nan 8.240 nan 0.000 0.439 308 F N 2.724 122.444 119.950 -0.384 0.000 2.332 308 F HA 0.395 4.907 4.527 -0.023 0.000 0.368 308 F C 0.743 176.392 175.800 -0.251 0.000 1.110 308 F CA -0.818 56.999 58.000 -0.305 0.000 1.087 308 F CB 1.021 39.739 39.000 -0.471 0.000 1.235 308 F HN 0.380 nan 8.300 nan 0.000 0.470 309 E N 3.303 123.453 120.200 -0.083 0.000 2.155 309 E HA 0.291 4.629 4.350 -0.020 0.000 0.264 309 E C -1.067 175.455 176.600 -0.131 0.000 0.886 309 E CA -0.417 55.883 56.400 -0.167 0.000 0.752 309 E CB 0.916 30.474 29.700 -0.237 0.000 1.133 309 E HN 0.634 nan 8.360 nan 0.000 0.414 310 N N 4.579 123.187 118.700 -0.154 0.000 2.599 310 N HA 0.200 4.928 4.740 -0.020 0.000 0.309 310 N C 0.695 176.070 175.510 -0.226 0.000 1.743 310 N CA -0.046 52.905 53.050 -0.165 0.000 0.918 310 N CB 0.641 39.038 38.487 -0.151 0.000 1.339 310 N HN 0.385 nan 8.380 nan 0.000 0.493 311 L N -0.958 120.138 121.223 -0.212 0.000 2.217 311 L HA 0.078 4.406 4.340 -0.020 0.000 0.211 311 L C 0.378 177.138 176.870 -0.183 0.000 1.107 311 L CA 0.925 55.631 54.840 -0.223 0.000 0.783 311 L CB 0.001 41.949 42.059 -0.186 0.000 0.919 311 L HN 0.128 nan 8.230 nan 0.000 0.442 312 S N -1.330 114.291 115.700 -0.131 0.000 2.638 312 S HA 0.710 5.168 4.470 -0.020 0.000 0.298 312 S C 0.327 174.895 174.600 -0.053 0.000 1.111 312 S CA -0.102 58.047 58.200 -0.084 0.000 1.027 312 S CB 1.836 65.004 63.200 -0.053 0.000 1.064 312 S HN 0.471 nan 8.310 nan 0.000 0.525 313 G N 2.099 110.887 108.800 -0.019 0.000 2.584 313 G HA2 -0.154 3.794 3.960 -0.020 0.000 0.229 313 G HA3 -0.154 3.794 3.960 -0.020 0.000 0.229 313 G C -1.344 173.586 174.900 0.050 0.000 1.320 313 G CA -0.527 44.593 45.100 0.035 0.000 0.891 313 G HN 0.650 nan 8.290 nan 0.000 0.573 314 D N 0.045 120.523 120.400 0.130 0.000 2.362 314 D HA 0.362 4.990 4.640 -0.020 0.000 0.242 314 D C 0.594 177.062 176.300 0.280 0.000 1.132 314 D CA 0.040 54.151 54.000 0.185 0.000 0.907 314 D CB 0.244 41.100 40.800 0.093 0.000 1.195 314 D HN 0.431 nan 8.370 nan 0.000 0.429 315 W N 0.912 122.268 121.300 0.093 0.000 2.391 315 W HA 0.203 4.851 4.660 -0.021 0.000 0.339 315 W C 1.453 178.054 176.519 0.136 0.000 1.252 315 W CA 0.115 57.505 57.345 0.075 0.000 1.304 315 W CB 0.087 29.559 29.460 0.020 0.000 1.179 315 W HN 0.261 nan 8.180 nan 0.000 0.567 316 G N 2.900 111.821 108.800 0.202 0.000 2.432 316 G HA2 0.338 4.287 3.960 -0.020 0.000 0.239 316 G HA3 0.338 4.287 3.960 -0.020 0.000 0.239 316 G C -0.842 174.076 174.900 0.030 0.000 1.291 316 G CA -0.316 44.773 45.100 -0.020 0.000 0.863 316 G HN 0.444 nan 8.290 nan 0.000 0.560 317 K N 0.371 120.692 120.400 -0.132 0.000 2.562 317 K HA 0.508 4.816 4.320 -0.020 0.000 0.267 317 K C 0.503 176.671 176.600 -0.720 0.000 0.938 317 K CA -0.146 55.949 56.287 -0.319 0.000 0.840 317 K CB 1.380 33.747 32.500 -0.221 0.000 1.390 317 K HN 1.336 nan 8.250 nan 0.000 0.428 318 G N 1.546 109.998 108.800 -0.579 0.000 2.162 318 G HA2 -0.224 3.724 3.960 -0.020 0.000 0.260 318 G HA3 -0.224 3.724 3.960 -0.020 0.000 0.260 318 G C -0.659 174.033 174.900 -0.347 0.000 0.976 318 G CA 0.117 44.979 45.100 -0.397 0.000 0.655 318 G HN 0.550 nan 8.290 nan 0.000 0.533 319 N N 0.245 118.568 118.700 -0.628 0.000 2.422 319 N HA 0.625 5.353 4.740 -0.020 0.000 0.266 319 N C -0.862 174.101 175.510 -0.912 0.000 1.007 319 N CA 0.086 52.600 53.050 -0.895 0.000 0.941 319 N CB 0.897 38.626 38.487 -1.264 0.000 1.115 319 N HN 0.290 nan 8.380 nan 0.000 0.492 320 Y N -0.400 119.499 120.300 -0.668 0.000 2.512 320 Y HA 0.398 4.938 4.550 -0.017 0.000 0.348 320 Y C -0.002 175.835 175.900 -0.106 0.000 0.990 320 Y CA -1.033 56.901 58.100 -0.278 0.000 1.033 320 Y CB 1.578 39.939 38.460 -0.165 0.000 1.259 320 Y HN 0.076 nan 8.280 nan 0.000 0.461 321 V N 5.049 125.085 119.914 0.204 0.000 2.350 321 V HA 0.366 4.474 4.120 -0.020 0.000 0.276 321 V C -0.481 175.665 176.094 0.087 0.000 1.028 321 V CA -0.529 61.817 62.300 0.077 0.000 0.860 321 V CB 0.730 32.470 31.823 -0.140 0.000 0.990 321 V HN 0.456 nan 8.190 nan 0.000 0.453 322 I N 4.574 125.175 120.570 0.050 0.000 2.410 322 I HA 0.690 4.848 4.170 -0.020 0.000 0.286 322 I C 0.731 176.895 176.117 0.078 0.000 1.009 322 I CA 0.163 61.492 61.300 0.048 0.000 1.111 322 I CB 0.749 38.724 38.000 -0.041 0.000 1.262 322 I HN 0.859 nan 8.210 nan 0.000 0.443 323 G N 4.530 113.420 108.800 0.150 0.000 2.750 323 G HA2 0.236 4.184 3.960 -0.020 0.000 0.228 323 G HA3 0.236 4.184 3.960 -0.020 0.000 0.228 323 G C 0.234 175.278 174.900 0.239 0.000 1.367 323 G CA 0.143 45.339 45.100 0.160 0.000 0.871 323 G HN 1.667 nan 8.290 nan 0.000 0.560 324 G N -1.139 107.756 108.800 0.160 0.000 2.750 324 G HA2 0.402 4.350 3.960 -0.020 0.000 0.228 324 G HA3 0.402 4.350 3.960 -0.020 0.000 0.228 324 G C -0.033 174.941 174.900 0.124 0.000 1.367 324 G CA 1.369 46.559 45.100 0.150 0.000 0.871 324 G HN 2.703 nan 8.290 nan 0.000 0.560 325 R N -2.068 118.481 120.500 0.081 0.000 2.716 325 R HA 0.833 5.162 4.340 -0.020 0.000 0.271 325 R C -0.412 175.913 176.300 0.040 0.000 1.028 325 R CA -0.284 55.751 56.100 -0.108 0.000 0.883 325 R CB 1.370 31.593 30.300 -0.129 0.000 1.250 325 R HN 1.619 nan 8.270 nan 0.000 0.465 326 T N -1.617 112.923 114.554 -0.022 0.000 2.883 326 T HA 0.696 5.035 4.350 -0.020 0.000 0.296 326 T C -0.698 174.014 174.700 0.021 0.000 1.117 326 T CA -0.835 61.316 62.100 0.087 0.000 1.006 326 T CB 2.011 71.010 68.868 0.220 0.000 1.191 326 T HN 0.503 nan 8.240 nan 0.000 0.508 327 S N 0.827 116.546 115.700 0.032 0.000 2.548 327 S HA 0.763 5.221 4.470 -0.020 0.000 0.286 327 S C -1.323 173.237 174.600 -0.065 0.000 1.098 327 S CA -0.584 57.542 58.200 -0.123 0.000 0.930 327 S CB 0.530 63.591 63.200 -0.232 0.000 1.070 327 S HN 0.898 nan 8.310 nan 0.000 0.480 328 Y N 0.088 120.439 120.300 0.084 0.000 2.910 328 Y HA -0.052 4.486 4.550 -0.020 0.000 0.465 328 Y C 0.839 176.787 175.900 0.081 0.000 1.206 328 Y CA 0.960 59.122 58.100 0.104 0.000 2.474 328 Y CB -1.559 37.030 38.460 0.215 0.000 1.242 328 Y HN 1.762 nan 8.280 nan 0.000 0.634 329 G N -1.039 107.947 108.800 0.310 0.000 2.721 329 G HA2 0.112 4.060 3.960 -0.020 0.000 0.686 329 G HA3 0.112 4.060 3.960 -0.020 0.000 0.686 329 G C 0.334 175.283 174.900 0.081 0.000 1.236 329 G CA -0.015 45.187 45.100 0.171 0.000 0.786 329 G HN 1.183 nan 8.290 nan 0.000 0.616 330 S N -0.481 115.271 115.700 0.086 0.000 2.436 330 S HA 0.224 4.682 4.470 -0.020 0.000 0.228 330 S C 1.758 176.287 174.600 -0.118 0.000 1.014 330 S CA 1.914 60.124 58.200 0.018 0.000 0.950 330 S CB -0.165 63.133 63.200 0.164 0.000 0.784 330 S HN 1.791 nan 8.310 nan 0.000 0.504 331 V N -2.231 117.643 119.914 -0.065 0.000 5.412 331 V HA 0.599 4.708 4.120 -0.020 0.000 0.289 331 V C -0.008 176.051 176.094 -0.060 0.000 1.523 331 V CA -0.892 61.352 62.300 -0.092 0.000 0.771 331 V CB 0.576 32.363 31.823 -0.061 0.000 1.379 331 V HN 0.007 nan 8.190 nan 0.000 0.431 332 S N 0.548 116.233 115.700 -0.025 0.000 2.610 332 S HA 0.418 4.876 4.470 -0.020 0.000 0.273 332 S C 1.118 175.756 174.600 0.064 0.000 1.274 332 S CA 0.125 58.332 58.200 0.011 0.000 1.023 332 S CB 1.363 64.576 63.200 0.022 0.000 0.962 332 S HN 0.741 nan 8.310 nan 0.000 0.523 333 S N 1.392 117.150 115.700 0.096 0.000 2.362 333 S HA 0.199 4.657 4.470 -0.020 0.000 0.221 333 S C 0.703 175.396 174.600 0.154 0.000 1.032 333 S CA 0.555 58.857 58.200 0.170 0.000 0.973 333 S CB 0.011 63.376 63.200 0.275 0.000 0.849 333 S HN 0.870 nan 8.310 nan 0.000 0.465 334 A N 1.704 124.601 122.820 0.128 0.000 2.359 334 A HA 0.684 4.992 4.320 -0.020 0.000 0.303 334 A C -0.674 176.973 177.584 0.105 0.000 1.066 334 A CA -0.783 51.257 52.037 0.005 0.000 0.730 334 A CB 1.111 19.999 19.000 -0.187 0.000 1.211 334 A HN 0.366 nan 8.150 nan 0.000 0.439 335 Q N 1.008 120.814 119.800 0.010 0.000 2.418 335 Q HA 0.799 5.127 4.340 -0.020 0.000 0.282 335 Q C -2.008 173.945 176.000 -0.078 0.000 1.044 335 Q CA -0.681 55.222 55.803 0.168 0.000 0.813 335 Q CB 1.710 30.628 28.738 0.301 0.000 1.428 335 Q HN 0.447 nan 8.270 nan 0.000 0.402 336 F N 0.886 120.949 119.950 0.189 0.000 2.540 336 F HA 0.594 5.108 4.527 -0.021 0.000 0.317 336 F C -1.156 174.652 175.800 0.013 0.000 1.104 336 F CA -0.833 57.238 58.000 0.119 0.000 0.913 336 F CB 2.003 41.101 39.000 0.164 0.000 1.170 336 F HN 0.402 nan 8.300 nan 0.000 0.450 337 L N 2.639 123.882 121.223 0.034 0.000 2.381 337 L HA 0.565 4.893 4.340 -0.020 0.000 0.274 337 L C 0.273 177.113 176.870 -0.050 0.000 0.988 337 L CA -0.780 54.005 54.840 -0.091 0.000 0.824 337 L CB 1.831 43.657 42.059 -0.388 0.000 1.263 337 L HN 0.616 nan 8.230 nan 0.000 0.410 338 R N 2.009 122.481 120.500 -0.046 0.000 3.333 338 R HA -0.203 4.125 4.340 -0.020 0.000 0.256 338 R C -0.791 175.523 176.300 0.023 0.000 1.010 338 R CA 0.384 56.309 56.100 -0.291 0.000 0.680 338 R CB -1.060 28.846 30.300 -0.656 0.000 1.102 338 R HN 0.829 nan 8.270 nan 0.000 0.440 339 N N 0.485 119.382 118.700 0.329 0.000 2.405 339 N HA 0.223 4.951 4.740 -0.020 0.000 0.299 339 N C -1.167 174.627 175.510 0.474 0.000 1.075 339 N CA -0.739 52.527 53.050 0.359 0.000 0.884 339 N CB 1.386 40.009 38.487 0.226 0.000 1.194 339 N HN 0.180 nan 8.380 nan 0.000 0.491 340 N N 0.523 119.417 118.700 0.323 0.000 2.519 340 N HA 0.223 4.951 4.740 -0.020 0.000 0.286 340 N C 0.397 175.895 175.510 -0.020 0.000 1.079 340 N CA -0.429 52.694 53.050 0.122 0.000 0.878 340 N CB 1.354 39.758 38.487 -0.138 0.000 1.375 340 N HN 0.681 nan 8.380 nan 0.000 0.514 341 G N 1.232 109.999 108.800 -0.055 0.000 2.679 341 G HA2 0.323 4.271 3.960 -0.020 0.000 0.212 341 G HA3 0.323 4.271 3.960 -0.020 0.000 0.212 341 G C 0.769 175.619 174.900 -0.083 0.000 1.137 341 G CA 0.433 45.465 45.100 -0.114 0.000 0.787 341 G HN 1.033 nan 8.290 nan 0.000 0.534 342 G N -0.893 107.838 108.800 -0.114 0.000 2.855 342 G HA2 -0.189 3.759 3.960 -0.020 0.000 0.352 342 G HA3 -0.189 3.759 3.960 -0.020 0.000 0.352 342 G C 0.392 175.263 174.900 -0.048 0.000 1.415 342 G CA -0.169 44.812 45.100 -0.198 0.000 0.871 342 G HN 0.121 nan 8.290 nan 0.000 0.543 343 F N 1.094 121.023 119.950 -0.034 0.000 2.250 343 F HA -0.038 4.477 4.527 -0.020 0.000 0.301 343 F C 2.774 178.565 175.800 -0.015 0.000 1.077 343 F CA 1.949 59.934 58.000 -0.026 0.000 1.348 343 F CB -0.444 38.540 39.000 -0.027 0.000 1.040 343 F HN 0.702 nan 8.300 nan 0.000 0.509 344 E N 0.648 120.937 120.200 0.148 0.000 2.472 344 E HA -0.218 4.120 4.350 -0.020 0.000 0.200 344 E C 0.103 176.744 176.600 0.069 0.000 1.046 344 E CA 0.424 56.881 56.400 0.095 0.000 0.871 344 E CB -0.447 29.299 29.700 0.078 0.000 0.806 344 E HN 0.220 nan 8.360 nan 0.000 0.533 345 R N 1.292 121.821 120.500 0.048 0.000 3.333 345 R HA -0.160 4.168 4.340 -0.020 0.000 0.256 345 R C -0.734 175.545 176.300 -0.035 0.000 1.010 345 R CA 0.997 57.097 56.100 0.000 0.000 0.680 345 R CB -2.864 27.445 30.300 0.016 0.000 1.102 345 R HN 0.285 nan 8.270 nan 0.000 0.440 346 D N 0.592 120.958 120.400 -0.056 0.000 2.563 346 D HA 0.482 5.110 4.640 -0.020 0.000 0.222 346 D C 0.604 176.623 176.300 -0.468 0.000 1.145 346 D CA 1.108 55.077 54.000 -0.052 0.000 1.001 346 D CB 0.180 41.028 40.800 0.080 0.000 1.049 346 D HN 0.583 nan 8.370 nan 0.000 0.515 347 G N -0.165 108.068 108.800 -0.945 0.000 2.339 347 G HA2 0.543 4.491 3.960 -0.020 0.000 0.302 347 G HA3 0.543 4.491 3.960 -0.020 0.000 0.302 347 G C -0.110 174.162 174.900 -1.046 0.000 1.425 347 G CA -0.000 44.251 45.100 -1.415 0.000 0.899 347 G HN 0.749 nan 8.290 nan 0.000 0.619 348 G N -2.214 106.029 108.800 -0.928 0.000 2.295 348 G HA2 0.440 4.388 3.960 -0.020 0.000 0.195 348 G HA3 0.440 4.388 3.960 -0.020 0.000 0.195 348 G C -1.262 173.486 174.900 -0.254 0.000 1.269 348 G CA 0.560 45.131 45.100 -0.883 0.000 1.170 348 G HN 1.879 nan 8.290 nan 0.000 0.511 349 V N 0.820 120.609 119.914 -0.207 0.000 2.525 349 V HA 0.716 4.824 4.120 -0.020 0.000 0.299 349 V C -0.238 175.953 176.094 0.161 0.000 1.034 349 V CA -0.383 61.995 62.300 0.131 0.000 0.863 349 V CB 1.346 33.382 31.823 0.355 0.000 0.999 349 V HN 0.728 nan 8.190 nan 0.000 0.423 350 I N 3.344 124.027 120.570 0.188 0.000 2.512 350 I HA 0.653 4.812 4.170 -0.020 0.000 0.287 350 I C 0.831 177.063 176.117 0.191 0.000 1.069 350 I CA -0.415 60.984 61.300 0.164 0.000 1.056 350 I CB 2.047 40.107 38.000 0.099 0.000 1.229 350 I HN 0.817 nan 8.210 nan 0.000 0.429 351 G N 4.284 113.207 108.800 0.204 0.000 2.147 351 G HA2 -0.293 3.655 3.960 -0.020 0.000 0.244 351 G HA3 -0.293 3.655 3.960 -0.020 0.000 0.244 351 G C -0.385 174.664 174.900 0.248 0.000 1.005 351 G CA -0.184 45.025 45.100 0.181 0.000 0.713 351 G HN 0.489 nan 8.290 nan 0.000 0.515 352 F N 1.531 121.565 119.950 0.140 0.000 2.425 352 F HA 0.755 5.269 4.527 -0.022 0.000 0.331 352 F C 0.242 176.121 175.800 0.131 0.000 1.085 352 F CA -0.442 57.638 58.000 0.133 0.000 1.028 352 F CB 2.031 41.132 39.000 0.168 0.000 1.177 352 F HN 0.001 nan 8.300 nan 0.000 0.487 353 T N 3.561 117.694 114.554 -0.700 0.000 2.824 353 T HA 0.412 4.750 4.350 -0.020 0.000 0.282 353 T C -1.053 173.027 174.700 -1.032 0.000 0.993 353 T CA -0.668 61.054 62.100 -0.630 0.000 0.967 353 T CB 1.274 69.969 68.868 -0.288 0.000 0.960 353 T HN 0.595 nan 8.240 nan 0.000 0.441 354 S N 2.849 118.179 115.700 -0.616 0.000 2.478 354 S HA 0.612 5.070 4.470 -0.020 0.000 0.312 354 S C -1.414 173.123 174.600 -0.106 0.000 1.094 354 S CA -0.669 57.329 58.200 -0.336 0.000 1.081 354 S CB 0.523 63.638 63.200 -0.142 0.000 1.007 354 S HN 0.638 nan 8.310 nan 0.000 0.475 355 Y N 4.538 124.722 120.300 -0.194 0.000 2.352 355 Y HA 0.594 5.132 4.550 -0.020 0.000 0.339 355 Y C 0.430 176.226 175.900 -0.173 0.000 0.992 355 Y CA -0.607 57.395 58.100 -0.165 0.000 1.100 355 Y CB 1.030 39.360 38.460 -0.218 0.000 1.192 355 Y HN 0.933 nan 8.280 nan 0.000 0.458 356 R N 3.075 123.078 120.500 -0.828 0.000 3.333 356 R HA -0.191 4.138 4.340 -0.020 0.000 0.256 356 R C -1.075 175.062 176.300 -0.271 0.000 1.010 356 R CA 0.684 56.325 56.100 -0.764 0.000 0.680 356 R CB -1.794 27.630 30.300 -1.459 0.000 1.102 356 R HN 0.863 nan 8.270 nan 0.000 0.440 357 A N -0.063 122.673 122.820 -0.140 0.000 2.540 357 A HA 0.402 4.710 4.320 -0.020 0.000 0.239 357 A C 1.723 179.247 177.584 -0.099 0.000 1.061 357 A CA 0.368 52.363 52.037 -0.070 0.000 0.758 357 A CB 0.220 19.198 19.000 -0.036 0.000 0.991 357 A HN 0.650 nan 8.150 nan 0.000 0.502 358 G N 1.082 109.741 108.800 -0.234 0.000 2.471 358 G HA2 -0.001 3.947 3.960 -0.020 0.000 0.219 358 G HA3 -0.001 3.947 3.960 -0.020 0.000 0.219 358 G C 0.916 175.710 174.900 -0.177 0.000 1.125 358 G CA 1.268 46.038 45.100 -0.551 0.000 0.775 358 G HN 0.827 nan 8.290 nan 0.000 0.548 359 E N -1.130 119.008 120.200 -0.104 0.000 3.376 359 E HA 0.335 4.673 4.350 -0.020 0.000 0.294 359 E C -0.141 176.466 176.600 0.011 0.000 0.882 359 E CA -0.384 55.971 56.400 -0.075 0.000 1.130 359 E CB 0.524 30.021 29.700 -0.338 0.000 2.830 359 E HN 0.110 nan 8.360 nan 0.000 0.562 360 S N -1.091 114.577 115.700 -0.054 0.000 2.607 360 S HA 0.468 4.926 4.470 -0.020 0.000 0.303 360 S C 0.646 175.223 174.600 -0.038 0.000 1.086 360 S CA -0.145 58.034 58.200 -0.034 0.000 0.995 360 S CB 1.507 64.670 63.200 -0.061 0.000 1.084 360 S HN 0.443 nan 8.310 nan 0.000 0.507 361 G N 1.345 110.094 108.800 -0.084 0.000 2.404 361 G HA2 0.122 4.070 3.960 -0.020 0.000 0.214 361 G HA3 0.122 4.070 3.960 -0.020 0.000 0.214 361 G C -0.159 174.741 174.900 0.001 0.000 1.189 361 G CA 0.782 45.832 45.100 -0.083 0.000 0.789 361 G HN 0.668 nan 8.290 nan 0.000 0.533 362 V N 0.095 119.943 119.914 -0.108 0.000 2.525 362 V HA 0.537 4.646 4.120 -0.020 0.000 0.299 362 V C -0.684 175.435 176.094 0.042 0.000 1.034 362 V CA -0.913 61.422 62.300 0.057 0.000 0.863 362 V CB 1.955 33.856 31.823 0.129 0.000 0.999 362 V HN 0.304 nan 8.190 nan 0.000 0.423 363 K N 2.923 123.406 120.400 0.138 0.000 2.507 363 K HA 0.626 4.934 4.320 -0.020 0.000 0.251 363 K C -0.388 176.368 176.600 0.260 0.000 0.943 363 K CA -0.388 55.960 56.287 0.102 0.000 0.794 363 K CB 1.960 34.487 32.500 0.045 0.000 1.188 363 K HN 0.804 nan 8.250 nan 0.000 0.428 364 T N 0.782 115.420 114.554 0.140 0.000 2.743 364 T HA 0.315 4.653 4.350 -0.020 0.000 0.293 364 T C -0.101 174.761 174.700 0.270 0.000 0.945 364 T CA -0.677 61.572 62.100 0.248 0.000 1.030 364 T CB 0.139 69.066 68.868 0.098 0.000 0.912 364 T HN 0.380 nan 8.240 nan 0.000 0.483 365 W N 2.457 123.801 121.300 0.074 0.000 2.112 365 W HA 0.400 5.048 4.660 -0.020 0.000 0.349 365 W C 0.563 177.101 176.519 0.031 0.000 1.289 365 W CA -0.177 57.186 57.345 0.031 0.000 1.256 365 W CB 0.257 29.732 29.460 0.024 0.000 1.148 365 W HN 0.659 nan 8.180 nan 0.000 0.590 366 Q N 1.100 120.991 119.800 0.152 0.000 2.348 366 Q HA 0.665 4.993 4.340 -0.020 0.000 0.271 366 Q C 0.492 176.564 176.000 0.121 0.000 1.067 366 Q CA -0.007 55.859 55.803 0.106 0.000 0.839 366 Q CB 1.867 30.627 28.738 0.036 0.000 1.354 366 Q HN 0.745 nan 8.270 nan 0.000 0.447 367 G N 0.443 109.307 108.800 0.108 0.000 2.642 367 G HA2 -0.223 3.725 3.960 -0.020 0.000 0.231 367 G HA3 -0.223 3.725 3.960 -0.020 0.000 0.231 367 G C -0.711 174.255 174.900 0.109 0.000 1.338 367 G CA -0.478 44.676 45.100 0.091 0.000 0.883 367 G HN 0.610 nan 8.290 nan 0.000 0.570 368 T N 0.323 114.929 114.554 0.085 0.000 2.856 368 T HA 0.548 4.886 4.350 -0.020 0.000 0.292 368 T C 0.106 174.860 174.700 0.089 0.000 0.980 368 T CA 0.014 62.158 62.100 0.074 0.000 1.091 368 T CB 1.545 70.444 68.868 0.052 0.000 0.936 368 T HN 1.074 nan 8.240 nan 0.000 0.503 369 V N 3.061 123.017 119.914 0.071 0.000 2.577 369 V HA 0.691 4.800 4.120 -0.020 0.000 0.303 369 V C 0.988 177.086 176.094 0.007 0.000 1.042 369 V CA 0.051 62.390 62.300 0.065 0.000 0.872 369 V CB 0.927 32.792 31.823 0.071 0.000 0.998 369 V HN 1.187 nan 8.190 nan 0.000 0.423 370 G N 4.998 113.805 108.800 0.010 0.000 2.602 370 G HA2 -0.323 3.625 3.960 -0.020 0.000 0.310 370 G HA3 -0.323 3.625 3.960 -0.020 0.000 0.310 370 G C 0.895 175.795 174.900 0.000 0.000 1.183 370 G CA 1.042 46.140 45.100 -0.005 0.000 0.979 370 G HN 1.721 nan 8.290 nan 0.000 0.545 371 S N -0.994 114.699 115.700 -0.011 0.000 2.650 371 S HA 0.608 5.066 4.470 -0.020 0.000 0.240 371 S C 0.470 175.066 174.600 -0.007 0.000 1.007 371 S CA 1.213 59.410 58.200 -0.005 0.000 0.984 371 S CB 0.856 64.051 63.200 -0.007 0.000 0.910 371 S HN 1.386 nan 8.310 nan 0.000 0.509 372 T N 0.635 115.178 114.554 -0.018 0.000 2.696 372 T HA 0.491 4.829 4.350 -0.020 0.000 0.291 372 T C -0.953 173.735 174.700 -0.019 0.000 1.095 372 T CA -0.237 61.847 62.100 -0.027 0.000 1.026 372 T CB 1.627 70.451 68.868 -0.073 0.000 1.390 372 T HN 0.119 nan 8.240 nan 0.000 0.513 373 T N 0.864 115.404 114.554 -0.024 0.000 2.907 373 T HA 0.355 4.693 4.350 -0.020 0.000 0.298 373 T C 1.220 175.886 174.700 -0.057 0.000 1.017 373 T CA 0.361 62.470 62.100 0.015 0.000 1.118 373 T CB 0.351 69.286 68.868 0.113 0.000 0.948 373 T HN 0.651 nan 8.240 nan 0.000 0.531 374 S N 4.082 119.804 115.700 0.037 0.000 2.539 374 S HA 0.293 4.751 4.470 -0.020 0.000 0.221 374 S C 0.695 175.373 174.600 0.130 0.000 0.987 374 S CA -0.654 57.570 58.200 0.041 0.000 0.929 374 S CB 0.100 63.398 63.200 0.163 0.000 0.832 374 S HN 0.695 nan 8.310 nan 0.000 0.492 375 R N 1.658 122.262 120.500 0.174 0.000 2.738 375 R HA 0.443 4.772 4.340 -0.020 0.000 0.275 375 R C -0.276 176.227 176.300 0.338 0.000 1.121 375 R CA -0.177 56.060 56.100 0.230 0.000 1.207 375 R CB 0.183 30.607 30.300 0.207 0.000 1.141 375 R HN 0.348 nan 8.270 nan 0.000 0.571 376 N N -0.098 118.729 118.700 0.212 0.000 2.308 376 N HA 0.288 5.016 4.740 -0.020 0.000 0.283 376 N C -1.653 173.882 175.510 0.042 0.000 1.105 376 N CA -0.512 52.725 53.050 0.310 0.000 0.840 376 N CB 2.041 40.714 38.487 0.310 0.000 1.633 376 N HN 0.357 nan 8.380 nan 0.000 0.476 377 Y N 0.020 120.464 120.300 0.240 0.000 2.545 377 Y HA 0.339 4.877 4.550 -0.020 0.000 0.348 377 Y C 0.495 176.415 175.900 0.033 0.000 1.002 377 Y CA -0.723 57.373 58.100 -0.007 0.000 1.039 377 Y CB 1.265 39.659 38.460 -0.111 0.000 1.271 377 Y HN 0.486 nan 8.280 nan 0.000 0.467 378 N N 0.964 119.720 118.700 0.094 0.000 2.735 378 N HA -0.188 4.540 4.740 -0.020 0.000 0.248 378 N C -1.411 174.158 175.510 0.098 0.000 1.083 378 N CA 0.769 53.888 53.050 0.116 0.000 0.703 378 N CB -1.108 37.423 38.487 0.073 0.000 1.005 378 N HN 0.532 nan 8.380 nan 0.000 0.550 379 L N 0.260 121.632 121.223 0.249 0.000 2.334 379 L HA 0.370 4.698 4.340 -0.020 0.000 0.270 379 L C 0.854 177.508 176.870 -0.361 0.000 1.018 379 L CA -0.744 53.949 54.840 -0.245 0.000 0.811 379 L CB 1.313 43.000 42.059 -0.619 0.000 1.271 379 L HN -0.038 nan 8.230 nan 0.000 0.443 380 Q N 1.225 120.672 119.800 -0.588 0.000 2.241 380 Q HA 0.476 4.804 4.340 -0.020 0.000 0.254 380 Q C -1.658 173.818 176.000 -0.874 0.000 0.917 380 Q CA -0.277 55.260 55.803 -0.444 0.000 0.919 380 Q CB 1.794 30.416 28.738 -0.192 0.000 1.237 380 Q HN 0.305 nan 8.270 nan 0.000 0.434 381 F N 2.160 122.103 119.950 -0.012 0.000 2.646 381 F HA 0.463 4.978 4.527 -0.019 0.000 0.364 381 F C -0.148 175.656 175.800 0.007 0.000 1.137 381 F CA -0.565 57.449 58.000 0.023 0.000 1.085 381 F CB 1.090 40.094 39.000 0.007 0.000 1.331 381 F HN 0.246 nan 8.300 nan 0.000 0.472 382 R N 0.916 121.503 120.500 0.145 0.000 2.740 382 R HA 0.397 4.725 4.340 -0.020 0.000 0.273 382 R C -1.118 175.255 176.300 0.122 0.000 0.998 382 R CA -1.161 54.993 56.100 0.091 0.000 0.900 382 R CB 1.927 32.261 30.300 0.056 0.000 1.223 382 R HN 0.406 nan 8.270 nan 0.000 0.466 383 D N 0.314 120.765 120.400 0.086 0.000 2.751 383 D HA -0.144 4.485 4.640 -0.020 0.000 0.233 383 D C -0.951 175.444 176.300 0.159 0.000 1.149 383 D CA 1.260 55.318 54.000 0.096 0.000 0.682 383 D CB -0.832 40.017 40.800 0.081 0.000 1.068 383 D HN 0.381 nan 8.370 nan 0.000 0.429 384 S N -1.237 114.598 115.700 0.225 0.000 2.634 384 S HA 0.815 5.274 4.470 -0.020 0.000 0.296 384 S C -0.149 174.687 174.600 0.393 0.000 1.104 384 S CA -0.754 57.663 58.200 0.361 0.000 0.920 384 S CB 3.147 66.701 63.200 0.591 0.000 1.111 384 S HN -0.002 nan 8.310 nan 0.000 0.493 385 V N 1.851 121.946 119.914 0.302 0.000 2.638 385 V HA 0.564 4.672 4.120 -0.020 0.000 0.306 385 V C -1.067 175.066 176.094 0.066 0.000 1.052 385 V CA -0.621 61.797 62.300 0.196 0.000 0.885 385 V CB 1.885 33.751 31.823 0.073 0.000 0.999 385 V HN 0.665 nan 8.190 nan 0.000 0.424 386 V N 6.075 126.015 119.914 0.043 0.000 2.444 386 V HA 0.596 4.704 4.120 -0.020 0.000 0.294 386 V C -0.356 175.705 176.094 -0.056 0.000 1.022 386 V CA -0.484 61.754 62.300 -0.103 0.000 0.850 386 V CB 1.665 33.307 31.823 -0.302 0.000 0.992 386 V HN 0.810 nan 8.190 nan 0.000 0.426 387 I N 1.326 121.870 120.570 -0.043 0.000 2.509 387 I HA 0.644 4.802 4.170 -0.020 0.000 0.293 387 I C -0.359 175.760 176.117 0.004 0.000 1.020 387 I CA -1.018 60.227 61.300 -0.093 0.000 1.088 387 I CB 1.445 39.448 38.000 0.005 0.000 1.267 387 I HN 0.623 nan 8.210 nan 0.000 0.430 388 Y N 2.329 122.685 120.300 0.093 0.000 3.305 388 Y HA -0.142 4.395 4.550 -0.021 0.000 0.212 388 Y C -2.146 173.873 175.900 0.198 0.000 1.248 388 Y CA -0.074 58.112 58.100 0.142 0.000 1.359 388 Y CB -2.174 36.169 38.460 -0.195 0.000 1.407 388 Y HN 0.554 nan 8.280 nan 0.000 0.572 389 P HA 0.141 nan 4.420 nan 0.000 0.275 389 P C 1.023 178.389 177.300 0.110 0.000 1.228 389 P CA -0.031 63.141 63.100 0.120 0.000 0.786 389 P CB 1.931 33.647 31.700 0.026 0.000 0.927 390 V N 1.261 121.207 119.914 0.053 0.000 2.427 390 V HA -0.145 3.963 4.120 -0.020 0.000 0.248 390 V C 1.378 177.241 176.094 -0.385 0.000 1.051 390 V CA 1.766 63.934 62.300 -0.219 0.000 1.048 390 V CB -0.980 30.856 31.823 0.021 0.000 0.666 390 V HN 0.572 nan 8.190 nan 0.000 0.456 391 W N -0.710 120.441 121.300 -0.249 0.000 3.994 391 W HA 0.331 4.979 4.660 -0.020 0.000 0.618 391 W C 0.265 176.677 176.519 -0.178 0.000 3.057 391 W CA -0.077 57.123 57.345 -0.242 0.000 1.142 391 W CB -0.552 28.771 29.460 -0.228 0.000 2.489 391 W HN -0.063 nan 8.180 nan 0.000 0.477 392 D N -0.664 119.813 120.400 0.127 0.000 2.228 392 D HA 0.328 4.956 4.640 -0.020 0.000 0.247 392 D C 1.007 177.309 176.300 0.003 0.000 0.995 392 D CA -0.155 53.873 54.000 0.047 0.000 0.903 392 D CB 1.363 42.188 40.800 0.042 0.000 1.205 392 D HN 0.252 nan 8.370 nan 0.000 0.459 393 G N 0.311 109.126 108.800 0.025 0.000 2.556 393 G HA2 -0.075 3.873 3.960 -0.020 0.000 0.215 393 G HA3 -0.075 3.873 3.960 -0.020 0.000 0.215 393 G C -0.003 174.739 174.900 -0.263 0.000 1.258 393 G CA 0.479 45.547 45.100 -0.053 0.000 0.811 393 G HN 0.371 nan 8.290 nan 0.000 0.557 394 F N 0.567 120.564 119.950 0.079 0.000 2.426 394 F HA 0.446 4.961 4.527 -0.021 0.000 0.348 394 F C -0.798 174.902 175.800 -0.167 0.000 1.124 394 F CA -1.192 56.800 58.000 -0.013 0.000 1.008 394 F CB 2.168 41.217 39.000 0.081 0.000 1.139 394 F HN -0.009 nan 8.300 nan 0.000 0.452 395 D N 4.854 125.222 120.400 -0.053 0.000 2.464 395 D HA 0.311 4.940 4.640 -0.020 0.000 0.243 395 D C -0.199 175.999 176.300 -0.171 0.000 1.104 395 D CA -0.141 53.789 54.000 -0.117 0.000 0.883 395 D CB 0.680 41.425 40.800 -0.092 0.000 1.050 395 D HN 0.541 nan 8.370 nan 0.000 0.524 396 L N 2.534 123.605 121.223 -0.252 0.000 2.872 396 L HA 0.417 4.745 4.340 -0.020 0.000 0.245 396 L C 1.358 178.167 176.870 -0.102 0.000 1.211 396 L CA -0.654 54.016 54.840 -0.284 0.000 1.013 396 L CB 0.543 42.347 42.059 -0.425 0.000 1.326 396 L HN 0.304 nan 8.230 nan 0.000 0.525 397 G N -0.375 108.390 108.800 -0.058 0.000 2.569 397 G HA2 0.383 4.331 3.960 -0.020 0.000 0.249 397 G HA3 0.383 4.331 3.960 -0.020 0.000 0.249 397 G C 0.616 175.551 174.900 0.058 0.000 1.216 397 G CA 0.459 45.574 45.100 0.025 0.000 0.845 397 G HN 0.265 nan 8.290 nan 0.000 0.568 398 A N 0.390 123.260 122.820 0.083 0.000 2.141 398 A HA 0.343 4.651 4.320 -0.020 0.000 0.201 398 A C 0.622 178.256 177.584 0.084 0.000 1.344 398 A CA 0.225 52.304 52.037 0.071 0.000 0.971 398 A CB 0.555 19.551 19.000 -0.006 0.000 1.035 398 A HN 0.517 nan 8.150 nan 0.000 0.480 399 D N 0.687 121.149 120.400 0.103 0.000 2.181 399 D HA 0.410 5.038 4.640 -0.020 0.000 0.248 399 D C -0.448 175.917 176.300 0.109 0.000 1.020 399 D CA 0.153 54.171 54.000 0.030 0.000 0.891 399 D CB 1.411 42.095 40.800 -0.195 0.000 1.187 399 D HN 0.028 nan 8.370 nan 0.000 0.443 400 T N 1.346 115.937 114.554 0.061 0.000 2.930 400 T HA -0.021 4.317 4.350 -0.020 0.000 0.306 400 T C 0.999 175.831 174.700 0.220 0.000 1.045 400 T CA -0.108 62.049 62.100 0.096 0.000 1.134 400 T CB 1.208 70.102 68.868 0.042 0.000 0.961 400 T HN 0.322 nan 8.240 nan 0.000 0.545 401 D N 1.847 122.374 120.400 0.211 0.000 2.191 401 D HA 0.051 4.679 4.640 -0.020 0.000 0.221 401 D C 0.645 177.045 176.300 0.167 0.000 1.006 401 D CA 0.937 55.083 54.000 0.243 0.000 0.910 401 D CB 0.123 41.027 40.800 0.173 0.000 1.031 401 D HN 0.467 nan 8.370 nan 0.000 0.447 402 M N 0.517 120.171 119.600 0.090 0.000 2.180 402 M HA 0.127 4.595 4.480 -0.020 0.000 0.358 402 M C -0.149 176.179 176.300 0.048 0.000 1.233 402 M CA -0.167 55.170 55.300 0.061 0.000 1.114 402 M CB 0.967 33.585 32.600 0.030 0.000 1.594 402 M HN 0.097 nan 8.290 nan 0.000 0.467 403 N N 2.290 121.019 118.700 0.048 0.000 2.671 403 N HA -0.096 4.632 4.740 -0.020 0.000 0.261 403 N C -2.566 172.965 175.510 0.035 0.000 1.053 403 N CA 0.072 53.143 53.050 0.036 0.000 0.732 403 N CB -0.680 37.821 38.487 0.023 0.000 0.887 403 N HN 0.333 nan 8.380 nan 0.000 0.546 404 P HA 0.163 nan 4.420 nan 0.000 0.274 404 P C -0.172 177.140 177.300 0.020 0.000 1.231 404 P CA -0.063 63.056 63.100 0.030 0.000 0.790 404 P CB 0.591 32.304 31.700 0.022 0.000 0.951 405 E N 0.496 120.707 120.200 0.018 0.000 2.436 405 E HA 0.028 4.366 4.350 -0.020 0.000 0.262 405 E C 0.809 177.419 176.600 0.017 0.000 1.063 405 E CA 0.143 56.555 56.400 0.021 0.000 0.944 405 E CB 0.007 29.724 29.700 0.028 0.000 0.950 405 E HN 0.356 nan 8.360 nan 0.000 0.444 406 L N 1.509 122.744 121.223 0.021 0.000 2.592 406 L HA 0.131 4.460 4.340 -0.020 0.000 0.227 406 L C 0.092 176.977 176.870 0.026 0.000 1.127 406 L CA -0.024 54.828 54.840 0.020 0.000 0.884 406 L CB -0.647 41.424 42.059 0.020 0.000 1.065 406 L HN 0.576 nan 8.230 nan 0.000 0.457 407 D N -1.110 119.310 120.400 0.033 0.000 2.664 407 D HA 0.300 4.929 4.640 -0.020 0.000 0.292 407 D C -0.225 176.110 176.300 0.058 0.000 1.214 407 D CA -0.883 53.144 54.000 0.044 0.000 0.932 407 D CB 1.140 41.964 40.800 0.040 0.000 1.420 407 D HN -0.182 nan 8.370 nan 0.000 0.471 408 R N 0.079 120.625 120.500 0.076 0.000 2.687 408 R HA 0.323 4.651 4.340 -0.020 0.000 0.264 408 R C -2.494 173.860 176.300 0.091 0.000 1.715 408 R CA -1.376 54.783 56.100 0.097 0.000 1.633 408 R CB 1.539 31.924 30.300 0.143 0.000 1.353 408 R HN 0.323 nan 8.270 nan 0.000 0.653 409 P HA -0.064 nan 4.420 nan 0.000 0.262 409 P C 0.892 178.229 177.300 0.062 0.000 1.182 409 P CA 1.175 64.308 63.100 0.055 0.000 0.761 409 P CB 0.765 32.487 31.700 0.037 0.000 0.795 410 G N 1.404 110.242 108.800 0.064 0.000 2.184 410 G HA2 -0.198 3.750 3.960 -0.020 0.000 0.264 410 G HA3 -0.198 3.750 3.960 -0.020 0.000 0.264 410 G C 0.023 175.015 174.900 0.152 0.000 0.975 410 G CA 0.333 45.483 45.100 0.083 0.000 0.642 410 G HN 0.637 nan 8.290 nan 0.000 0.536 411 D N -1.688 118.789 120.400 0.130 0.000 2.781 411 D HA 0.515 5.143 4.640 -0.020 0.000 0.295 411 D C -0.251 176.086 176.300 0.062 0.000 1.143 411 D CA -0.725 53.346 54.000 0.118 0.000 1.076 411 D CB 0.764 41.719 40.800 0.258 0.000 1.444 411 D HN -0.065 nan 8.370 nan 0.000 0.567 412 Y N 1.086 121.512 120.300 0.209 0.000 2.610 412 Y HA 0.160 4.699 4.550 -0.020 0.000 0.332 412 Y C -1.374 174.620 175.900 0.157 0.000 1.201 412 Y CA -0.848 57.368 58.100 0.194 0.000 1.465 412 Y CB -0.173 38.504 38.460 0.362 0.000 1.283 412 Y HN 0.007 nan 8.280 nan 0.000 0.563 413 P HA 0.025 nan 4.420 nan 0.000 0.274 413 P C 0.745 178.124 177.300 0.131 0.000 1.237 413 P CA -0.222 62.967 63.100 0.149 0.000 0.793 413 P CB 1.134 32.886 31.700 0.088 0.000 0.977 414 I N 1.196 121.819 120.570 0.089 0.000 2.361 414 I HA -0.189 3.969 4.170 -0.020 0.000 0.251 414 I C 2.302 178.432 176.117 0.023 0.000 1.133 414 I CA 2.264 63.600 61.300 0.061 0.000 1.413 414 I CB -1.914 36.110 38.000 0.038 0.000 1.073 414 I HN 0.445 nan 8.210 nan 0.000 0.424 415 T N -1.411 113.147 114.554 0.007 0.000 2.803 415 T HA -0.272 4.066 4.350 -0.020 0.000 0.269 415 T C 1.770 176.421 174.700 -0.082 0.000 1.052 415 T CA 1.496 63.580 62.100 -0.026 0.000 1.136 415 T CB -0.325 68.531 68.868 -0.020 0.000 0.864 415 T HN 0.437 nan 8.240 nan 0.000 0.467 416 Q N -0.332 119.395 119.800 -0.121 0.000 2.134 416 Q HA 0.104 4.432 4.340 -0.020 0.000 0.195 416 Q C -0.529 175.154 176.000 -0.528 0.000 0.958 416 Q CA 0.528 56.123 55.803 -0.347 0.000 0.840 416 Q CB 0.391 28.898 28.738 -0.384 0.000 0.918 416 Q HN 0.659 nan 8.270 nan 0.000 0.467 417 Y N 0.612 120.894 120.300 -0.030 0.000 2.329 417 Y HA 0.427 4.965 4.550 -0.019 0.000 0.328 417 Y C -2.276 173.605 175.900 -0.031 0.000 0.992 417 Y CA -3.257 54.814 58.100 -0.049 0.000 1.151 417 Y CB 1.474 39.900 38.460 -0.057 0.000 1.150 417 Y HN 0.160 nan 8.280 nan 0.000 0.450 418 P HA -0.015 nan 4.420 nan 0.000 0.271 418 P C -0.209 177.084 177.300 -0.013 0.000 1.244 418 P CA -0.447 62.660 63.100 0.012 0.000 0.793 418 P CB 0.858 32.537 31.700 -0.035 0.000 0.984 419 L N 2.569 123.756 121.223 -0.060 0.000 2.578 419 L HA -0.076 4.252 4.340 -0.020 0.000 0.279 419 L C 0.731 177.498 176.870 -0.172 0.000 1.227 419 L CA 1.030 55.757 54.840 -0.187 0.000 0.900 419 L CB -1.314 40.603 42.059 -0.236 0.000 1.144 419 L HN 0.548 nan 8.230 nan 0.000 0.496 420 H N 1.062 120.160 119.070 0.048 0.000 3.395 420 H HA -0.201 4.343 4.556 -0.020 0.000 0.222 420 H C 0.271 175.636 175.328 0.061 0.000 1.099 420 H CA 1.294 57.393 56.048 0.085 0.000 1.182 420 H CB -1.133 28.742 29.762 0.189 0.000 1.188 420 H HN 0.772 nan 8.280 nan 0.000 0.317 421 Q N 0.578 120.398 119.800 0.032 0.000 2.165 421 Q HA 0.280 4.609 4.340 -0.020 0.000 0.245 421 Q C -0.117 175.842 176.000 -0.067 0.000 0.841 421 Q CA -0.206 55.588 55.803 -0.015 0.000 1.078 421 Q CB 1.058 29.734 28.738 -0.104 0.000 1.169 421 Q HN 0.395 nan 8.270 nan 0.000 0.475 422 L N 3.111 124.288 121.223 -0.078 0.000 2.461 422 L HA 0.138 4.467 4.340 -0.020 0.000 0.272 422 L C -1.684 175.022 176.870 -0.274 0.000 1.197 422 L CA -1.467 53.235 54.840 -0.230 0.000 0.836 422 L CB 0.209 42.252 42.059 -0.028 0.000 1.105 422 L HN -0.049 nan 8.230 nan 0.000 0.477 423 P HA 0.093 nan 4.420 nan 0.000 0.225 423 P C 0.769 178.063 177.300 -0.010 0.000 1.813 423 P CA -0.021 62.942 63.100 -0.228 0.000 1.013 423 P CB 0.132 31.626 31.700 -0.344 0.000 1.961 424 L N 0.431 121.590 121.223 -0.108 0.000 2.083 424 L HA -0.129 4.200 4.340 -0.020 0.000 0.209 424 L C 1.102 177.786 176.870 -0.310 0.000 1.083 424 L CA 0.783 55.445 54.840 -0.297 0.000 0.752 424 L CB -0.839 40.951 42.059 -0.449 0.000 0.899 424 L HN 0.281 nan 8.230 nan 0.000 0.433 425 N N -1.236 117.367 118.700 -0.162 0.000 2.741 425 N HA -0.177 4.551 4.740 -0.020 0.000 0.251 425 N C -0.053 175.447 175.510 -0.016 0.000 1.112 425 N CA 0.612 53.634 53.050 -0.047 0.000 0.750 425 N CB -1.154 37.351 38.487 0.030 0.000 1.119 425 N HN 0.423 nan 8.380 nan 0.000 0.561 426 H N 0.389 119.522 119.070 0.104 0.000 2.852 426 H HA 0.115 4.659 4.556 -0.019 0.000 0.362 426 H C 0.611 176.005 175.328 0.110 0.000 1.122 426 H CA 0.085 56.210 56.048 0.128 0.000 1.419 426 H CB 0.713 30.630 29.762 0.259 0.000 1.401 426 H HN 0.121 nan 8.280 nan 0.000 0.609 427 L N 4.319 125.671 121.223 0.216 0.000 2.259 427 L HA 0.312 4.641 4.340 -0.020 0.000 0.288 427 L C -0.646 176.316 176.870 0.154 0.000 1.051 427 L CA 0.095 55.012 54.840 0.128 0.000 0.824 427 L CB -0.271 41.822 42.059 0.056 0.000 1.206 427 L HN 0.398 nan 8.230 nan 0.000 0.429 428 I N 4.590 125.256 120.570 0.160 0.000 2.410 428 I HA 0.479 4.637 4.170 -0.020 0.000 0.286 428 I C -1.092 175.065 176.117 0.066 0.000 1.009 428 I CA -0.449 60.951 61.300 0.166 0.000 1.111 428 I CB 1.816 39.955 38.000 0.232 0.000 1.262 428 I HN 0.534 nan 8.210 nan 0.000 0.443 429 D N 4.962 125.376 120.400 0.023 0.000 2.769 429 D HA 0.306 4.934 4.640 -0.020 0.000 0.219 429 D C -0.958 175.319 176.300 -0.038 0.000 1.245 429 D CA -0.270 53.721 54.000 -0.016 0.000 0.801 429 D CB 1.028 41.831 40.800 0.005 0.000 1.598 429 D HN 0.383 nan 8.370 nan 0.000 0.485 430 N N 1.606 120.271 118.700 -0.059 0.000 2.699 430 N HA -0.137 4.592 4.740 -0.020 0.000 0.257 430 N C -1.350 174.129 175.510 -0.052 0.000 1.077 430 N CA 0.757 53.782 53.050 -0.043 0.000 0.702 430 N CB -0.960 37.523 38.487 -0.007 0.000 0.886 430 N HN 0.472 nan 8.380 nan 0.000 0.549 431 L N 0.024 121.172 121.223 -0.126 0.000 2.346 431 L HA 0.694 5.022 4.340 -0.020 0.000 0.274 431 L C -0.005 176.841 176.870 -0.040 0.000 1.007 431 L CA -1.072 53.679 54.840 -0.149 0.000 0.818 431 L CB 1.842 43.589 42.059 -0.521 0.000 1.284 431 L HN 0.078 nan 8.230 nan 0.000 0.424 432 L N 3.197 124.489 121.223 0.114 0.000 2.385 432 L HA 0.723 5.051 4.340 -0.020 0.000 0.273 432 L C -1.010 175.994 176.870 0.223 0.000 0.990 432 L CA -0.323 54.589 54.840 0.120 0.000 0.821 432 L CB 2.019 44.126 42.059 0.080 0.000 1.279 432 L HN 0.277 nan 8.230 nan 0.000 0.412 433 V N 5.263 125.275 119.914 0.163 0.000 2.656 433 V HA 0.682 4.790 4.120 -0.020 0.000 0.307 433 V C -0.494 175.614 176.094 0.024 0.000 1.051 433 V CA -0.702 61.678 62.300 0.133 0.000 0.893 433 V CB 1.941 33.887 31.823 0.205 0.000 0.999 433 V HN 0.814 nan 8.190 nan 0.000 0.426 434 R N 2.287 122.745 120.500 -0.070 0.000 2.621 434 R HA 0.608 4.937 4.340 -0.020 0.000 0.284 434 R C 0.573 176.656 176.300 -0.362 0.000 0.998 434 R CA 0.354 56.357 56.100 -0.162 0.000 0.895 434 R CB 1.859 32.055 30.300 -0.173 0.000 1.195 434 R HN 1.144 nan 8.270 nan 0.000 0.450 435 G N 1.720 110.380 108.800 -0.233 0.000 2.136 435 G HA2 -0.262 3.686 3.960 -0.020 0.000 0.242 435 G HA3 -0.262 3.686 3.960 -0.020 0.000 0.242 435 G C 0.021 175.047 174.900 0.210 0.000 0.989 435 G CA 0.084 45.075 45.100 -0.181 0.000 0.682 435 G HN 0.867 nan 8.290 nan 0.000 0.522 436 A N -0.560 122.324 122.820 0.106 0.000 2.477 436 A HA 0.651 4.959 4.320 -0.020 0.000 0.246 436 A C 1.376 178.966 177.584 0.010 0.000 1.078 436 A CA 0.705 52.795 52.037 0.088 0.000 0.770 436 A CB 0.561 19.580 19.000 0.030 0.000 1.011 436 A HN 1.225 nan 8.150 nan 0.000 0.494 437 L N 3.153 124.196 121.223 -0.299 0.000 2.249 437 L HA 0.256 4.584 4.340 -0.020 0.000 0.207 437 L C 1.507 178.130 176.870 -0.411 0.000 1.090 437 L CA 2.062 56.534 54.840 -0.614 0.000 0.802 437 L CB -0.735 40.462 42.059 -1.436 0.000 0.947 437 L HN 0.763 nan 8.230 nan 0.000 0.453 438 G N -1.176 107.394 108.800 -0.383 0.000 2.714 438 G HA2 0.388 4.336 3.960 -0.020 0.000 0.197 438 G HA3 0.388 4.336 3.960 -0.020 0.000 0.197 438 G C -0.883 173.950 174.900 -0.112 0.000 1.449 438 G CA -0.208 44.712 45.100 -0.300 0.000 1.065 438 G HN -0.095 nan 8.290 nan 0.000 0.575 439 V N 1.097 120.976 119.914 -0.059 0.000 2.498 439 V HA 0.382 4.490 4.120 -0.020 0.000 0.279 439 V C 1.751 177.887 176.094 0.070 0.000 1.048 439 V CA 0.423 62.730 62.300 0.012 0.000 0.967 439 V CB 0.809 32.641 31.823 0.015 0.000 0.988 439 V HN 0.860 nan 8.190 nan 0.000 0.473 440 G N 3.941 112.808 108.800 0.112 0.000 2.446 440 G HA2 -0.180 3.768 3.960 -0.020 0.000 0.217 440 G HA3 -0.180 3.768 3.960 -0.020 0.000 0.217 440 G C 0.220 175.304 174.900 0.308 0.000 1.168 440 G CA 0.901 46.106 45.100 0.174 0.000 0.771 440 G HN 0.545 nan 8.290 nan 0.000 0.551 441 F N 0.663 120.691 119.950 0.129 0.000 2.671 441 F HA 0.625 5.140 4.527 -0.021 0.000 0.332 441 F C -0.113 175.767 175.800 0.133 0.000 1.189 441 F CA -0.896 57.198 58.000 0.156 0.000 0.988 441 F CB 1.530 40.602 39.000 0.119 0.000 1.258 441 F HN 0.192 nan 8.300 nan 0.000 0.471 442 G N 7.101 115.698 108.800 -0.338 0.000 2.495 442 G HA2 0.719 4.667 3.960 -0.020 0.000 0.318 442 G HA3 0.719 4.667 3.960 -0.020 0.000 0.318 442 G C -1.382 173.272 174.900 -0.409 0.000 1.257 442 G CA -0.876 44.094 45.100 -0.217 0.000 0.962 442 G HN 0.872 nan 8.290 nan 0.000 0.483 443 M N 0.584 120.038 119.600 -0.244 0.000 2.880 443 M HA 0.730 5.198 4.480 -0.020 0.000 0.269 443 M C -2.110 174.147 176.300 -0.071 0.000 1.248 443 M CA -0.973 54.227 55.300 -0.167 0.000 0.821 443 M CB 2.506 34.998 32.600 -0.180 0.000 1.650 443 M HN 0.554 nan 8.290 nan 0.000 0.479 444 D N -0.584 119.817 120.400 0.002 0.000 2.798 444 D HA 0.928 5.556 4.640 -0.020 0.000 0.308 444 D C -0.218 176.134 176.300 0.086 0.000 1.187 444 D CA 0.215 54.248 54.000 0.055 0.000 1.033 444 D CB 1.431 42.329 40.800 0.164 0.000 1.445 444 D HN 1.310 nan 8.370 nan 0.000 0.550 445 G N -0.947 107.938 108.800 0.141 0.000 2.406 445 G HA2 0.290 4.238 3.960 -0.020 0.000 0.680 445 G HA3 0.290 4.238 3.960 -0.020 0.000 0.680 445 G C -1.550 173.418 174.900 0.113 0.000 1.338 445 G CA -0.529 44.621 45.100 0.082 0.000 0.941 445 G HN 0.636 nan 8.290 nan 0.000 0.633 446 K N -0.225 120.197 120.400 0.038 0.000 2.203 446 K HA 0.614 4.922 4.320 -0.020 0.000 0.251 446 K C 1.042 177.626 176.600 -0.027 0.000 0.944 446 K CA 0.209 56.518 56.287 0.038 0.000 0.829 446 K CB 1.334 33.851 32.500 0.027 0.000 1.125 446 K HN 2.442 nan 8.250 nan 0.000 0.430 447 G N 3.395 112.168 108.800 -0.045 0.000 2.198 447 G HA2 -0.195 3.753 3.960 -0.020 0.000 0.260 447 G HA3 -0.195 3.753 3.960 -0.020 0.000 0.260 447 G C -0.049 174.799 174.900 -0.086 0.000 1.025 447 G CA 0.162 45.222 45.100 -0.066 0.000 0.769 447 G HN 0.354 nan 8.290 nan 0.000 0.507 448 M N -0.548 118.952 119.600 -0.166 0.000 2.250 448 M HA 0.513 4.982 4.480 -0.020 0.000 0.344 448 M C 0.009 176.082 176.300 -0.379 0.000 1.150 448 M CA -0.701 54.501 55.300 -0.165 0.000 1.147 448 M CB 0.418 32.924 32.600 -0.156 0.000 1.498 448 M HN 0.113 nan 8.290 nan 0.000 0.461 449 Y N 0.719 120.913 120.300 -0.177 0.000 2.335 449 Y HA 0.607 5.145 4.550 -0.020 0.000 0.338 449 Y C -0.168 175.625 175.900 -0.178 0.000 0.977 449 Y CA -0.659 57.319 58.100 -0.202 0.000 1.114 449 Y CB 1.701 40.090 38.460 -0.120 0.000 1.182 449 Y HN 0.358 nan 8.280 nan 0.000 0.463 450 V N 3.141 122.962 119.914 -0.154 0.000 2.686 450 V HA 0.691 4.799 4.120 -0.020 0.000 0.306 450 V C -0.952 175.126 176.094 -0.028 0.000 1.065 450 V CA -0.808 61.447 62.300 -0.074 0.000 0.894 450 V CB 2.050 33.821 31.823 -0.087 0.000 1.004 450 V HN 0.793 nan 8.190 nan 0.000 0.424 451 S N 2.825 118.517 115.700 -0.013 0.000 2.546 451 S HA 0.640 5.099 4.470 -0.020 0.000 0.274 451 S C -0.500 174.068 174.600 -0.053 0.000 1.121 451 S CA -0.845 57.346 58.200 -0.015 0.000 0.887 451 S CB 1.836 65.040 63.200 0.005 0.000 1.094 451 S HN 0.789 nan 8.310 nan 0.000 0.474 452 N N 0.647 119.316 118.700 -0.050 0.000 2.708 452 N HA -0.105 4.624 4.740 -0.020 0.000 0.255 452 N C -1.082 174.359 175.510 -0.114 0.000 1.046 452 N CA 0.658 53.671 53.050 -0.063 0.000 0.715 452 N CB -1.171 37.291 38.487 -0.040 0.000 0.895 452 N HN 0.683 nan 8.380 nan 0.000 0.545 453 I N 0.726 121.200 120.570 -0.160 0.000 2.378 453 I HA 0.304 4.463 4.170 -0.020 0.000 0.291 453 I C 0.648 176.669 176.117 -0.160 0.000 0.992 453 I CA -0.115 61.031 61.300 -0.256 0.000 1.154 453 I CB 1.726 39.425 38.000 -0.502 0.000 1.315 453 I HN -0.074 nan 8.210 nan 0.000 0.448 454 T N 5.752 120.239 114.554 -0.112 0.000 2.815 454 T HA 0.577 4.915 4.350 -0.020 0.000 0.289 454 T C -0.233 174.456 174.700 -0.019 0.000 1.000 454 T CA -0.465 61.604 62.100 -0.053 0.000 0.958 454 T CB 1.902 70.754 68.868 -0.027 0.000 0.944 454 T HN 0.243 nan 8.240 nan 0.000 0.442 455 V N 4.516 124.426 119.914 -0.007 0.000 2.483 455 V HA 0.599 4.707 4.120 -0.020 0.000 0.297 455 V C -0.260 175.846 176.094 0.019 0.000 1.027 455 V CA -0.870 61.447 62.300 0.029 0.000 0.855 455 V CB 1.568 33.425 31.823 0.056 0.000 0.995 455 V HN 0.979 nan 8.190 nan 0.000 0.424 456 E N 2.623 122.833 120.200 0.016 0.000 2.383 456 E HA 0.539 4.877 4.350 -0.020 0.000 0.275 456 E C -0.892 175.715 176.600 0.012 0.000 0.918 456 E CA -0.870 55.537 56.400 0.012 0.000 0.764 456 E CB 2.106 31.810 29.700 0.006 0.000 1.252 456 E HN 0.455 nan 8.360 nan 0.000 0.449 457 D N 0.495 120.909 120.400 0.024 0.000 2.737 457 D HA -0.165 4.463 4.640 -0.020 0.000 0.238 457 D C -1.581 174.756 176.300 0.061 0.000 1.157 457 D CA 0.477 54.502 54.000 0.042 0.000 0.694 457 D CB -1.205 39.620 40.800 0.041 0.000 1.021 457 D HN 0.584 nan 8.370 nan 0.000 0.420 458 C N 1.169 120.509 119.300 0.066 0.000 2.379 458 C HA 0.837 5.285 4.460 -0.020 0.000 0.323 458 C C 1.935 176.980 174.990 0.093 0.000 1.262 458 C CA -0.183 58.889 59.018 0.091 0.000 1.581 458 C CB 0.903 28.680 27.740 0.061 0.000 2.221 458 C HN 0.617 nan 8.230 nan 0.000 0.497 459 A N 2.991 125.903 122.820 0.153 0.000 1.902 459 A HA 0.239 4.547 4.320 -0.020 0.000 0.217 459 A C 1.348 178.935 177.584 0.005 0.000 1.181 459 A CA 1.681 53.773 52.037 0.093 0.000 0.623 459 A CB -0.781 18.343 19.000 0.207 0.000 0.818 459 A HN 1.019 nan 8.150 nan 0.000 0.443 460 G N -0.648 108.190 108.800 0.064 0.000 2.588 460 G HA2 0.413 4.362 3.960 -0.020 0.000 0.281 460 G HA3 0.413 4.362 3.960 -0.020 0.000 0.281 460 G C 0.415 175.331 174.900 0.028 0.000 1.236 460 G CA 0.336 45.484 45.100 0.080 0.000 0.969 460 G HN 0.799 nan 8.290 nan 0.000 0.504 461 S N -1.240 114.475 115.700 0.024 0.000 2.589 461 S HA 0.375 4.833 4.470 -0.020 0.000 0.265 461 S C 1.530 176.164 174.600 0.055 0.000 1.342 461 S CA 0.147 58.365 58.200 0.031 0.000 1.005 461 S CB 1.304 64.526 63.200 0.036 0.000 0.909 461 S HN 0.975 nan 8.310 nan 0.000 0.555 462 G N 0.505 109.344 108.800 0.065 0.000 2.396 462 G HA2 0.444 4.392 3.960 -0.020 0.000 0.214 462 G HA3 0.444 4.392 3.960 -0.020 0.000 0.214 462 G C 0.292 175.275 174.900 0.139 0.000 1.166 462 G CA 0.353 45.504 45.100 0.084 0.000 0.793 462 G HN 1.375 nan 8.290 nan 0.000 0.533 463 A N -1.480 121.426 122.820 0.143 0.000 2.520 463 A HA 0.618 4.926 4.320 -0.020 0.000 0.298 463 A C -2.136 175.580 177.584 0.219 0.000 1.051 463 A CA -0.563 51.591 52.037 0.194 0.000 0.690 463 A CB 1.465 20.547 19.000 0.137 0.000 1.281 463 A HN 0.399 nan 8.150 nan 0.000 0.402 464 Y N 2.587 122.918 120.300 0.052 0.000 2.333 464 Y HA 0.630 5.168 4.550 -0.020 0.000 0.324 464 Y C -1.648 174.249 175.900 -0.005 0.000 1.033 464 Y CA -0.856 57.280 58.100 0.060 0.000 1.224 464 Y CB 1.273 39.758 38.460 0.042 0.000 1.120 464 Y HN 0.544 nan 8.280 nan 0.000 0.457 465 L N 7.941 128.977 121.223 -0.313 0.000 2.366 465 L HA 0.404 4.733 4.340 -0.020 0.000 0.266 465 L C -0.557 176.032 176.870 -0.469 0.000 1.010 465 L CA -0.479 54.169 54.840 -0.320 0.000 0.879 465 L CB 1.400 43.260 42.059 -0.333 0.000 1.228 465 L HN 0.630 nan 8.230 nan 0.000 0.439 466 L N 3.533 124.490 121.223 -0.443 0.000 2.796 466 L HA 0.223 4.551 4.340 -0.020 0.000 0.235 466 L C 0.501 177.181 176.870 -0.317 0.000 1.344 466 L CA -0.077 54.499 54.840 -0.440 0.000 1.245 466 L CB -0.598 41.129 42.059 -0.555 0.000 1.556 466 L HN 0.620 nan 8.230 nan 0.000 0.423 467 T N -3.744 110.544 114.554 -0.443 0.000 2.942 467 T HA 0.659 4.997 4.350 -0.020 0.000 0.289 467 T C -0.572 173.728 174.700 -0.666 0.000 1.044 467 T CA -0.820 61.103 62.100 -0.295 0.000 1.023 467 T CB 2.095 70.988 68.868 0.041 0.000 1.123 467 T HN 0.240 nan 8.240 nan 0.000 0.512 468 H N -0.422 118.646 119.070 -0.003 0.000 2.856 468 H HA 0.445 4.989 4.556 -0.020 0.000 0.355 468 H C -0.560 174.745 175.328 -0.038 0.000 1.079 468 H CA -0.730 55.309 56.048 -0.016 0.000 1.240 468 H CB 1.275 31.038 29.762 0.000 0.000 1.701 468 H HN 0.884 nan 8.280 nan 0.000 0.527 469 E N 0.760 120.984 120.200 0.041 0.000 2.328 469 E HA -0.176 4.162 4.350 -0.020 0.000 0.233 469 E C -0.674 175.855 176.600 -0.118 0.000 1.219 469 E CA 0.678 57.063 56.400 -0.025 0.000 0.717 469 E CB -0.956 28.744 29.700 0.001 0.000 1.210 469 E HN 0.451 nan 8.360 nan 0.000 0.381 470 S N -0.426 115.182 115.700 -0.153 0.000 2.607 470 S HA 0.653 5.111 4.470 -0.020 0.000 0.303 470 S C -0.178 174.163 174.600 -0.432 0.000 1.086 470 S CA -0.793 57.199 58.200 -0.347 0.000 0.995 470 S CB 2.638 65.651 63.200 -0.312 0.000 1.084 470 S HN 0.097 nan 8.310 nan 0.000 0.507 471 V N 2.362 121.817 119.914 -0.766 0.000 2.487 471 V HA 0.535 4.643 4.120 -0.020 0.000 0.298 471 V C -1.543 174.134 176.094 -0.696 0.000 1.028 471 V CA -0.540 61.405 62.300 -0.592 0.000 0.860 471 V CB 0.949 32.373 31.823 -0.665 0.000 0.991 471 V HN 0.783 nan 8.190 nan 0.000 0.427 472 F N 1.929 121.810 119.950 -0.114 0.000 2.427 472 F HA 0.616 5.131 4.527 -0.020 0.000 0.348 472 F C 0.538 176.307 175.800 -0.051 0.000 1.125 472 F CA -0.429 57.528 58.000 -0.071 0.000 0.989 472 F CB 2.166 41.123 39.000 -0.072 0.000 1.165 472 F HN 0.324 nan 8.300 nan 0.000 0.442 473 T N 2.620 117.225 114.554 0.085 0.000 2.792 473 T HA 0.265 4.604 4.350 -0.020 0.000 0.280 473 T C -0.327 174.391 174.700 0.030 0.000 0.990 473 T CA -0.833 61.297 62.100 0.050 0.000 0.960 473 T CB 0.930 69.822 68.868 0.040 0.000 0.939 473 T HN 0.604 nan 8.240 nan 0.000 0.439 474 N N 2.595 121.306 118.700 0.018 0.000 2.699 474 N HA -0.146 4.583 4.740 -0.020 0.000 0.257 474 N C -0.866 174.632 175.510 -0.019 0.000 1.077 474 N CA 0.217 53.265 53.050 -0.002 0.000 0.702 474 N CB -1.152 37.330 38.487 -0.007 0.000 0.886 474 N HN 0.484 nan 8.380 nan 0.000 0.549 475 I N 0.323 120.883 120.570 -0.017 0.000 2.392 475 I HA 0.636 4.794 4.170 -0.020 0.000 0.295 475 I C 0.829 176.919 176.117 -0.045 0.000 0.985 475 I CA -1.006 60.267 61.300 -0.046 0.000 1.221 475 I CB 1.070 39.043 38.000 -0.046 0.000 1.366 475 I HN 0.387 nan 8.210 nan 0.000 0.467 476 A N 7.716 130.504 122.820 -0.053 0.000 2.335 476 A HA 0.766 5.074 4.320 -0.020 0.000 0.304 476 A C -0.814 176.750 177.584 -0.034 0.000 1.118 476 A CA -0.437 51.578 52.037 -0.036 0.000 0.757 476 A CB 0.985 19.968 19.000 -0.028 0.000 1.188 476 A HN 0.474 nan 8.150 nan 0.000 0.460 477 I N 4.778 125.334 120.570 -0.024 0.000 2.437 477 I HA 0.317 4.475 4.170 -0.020 0.000 0.279 477 I C -0.954 175.161 176.117 -0.004 0.000 1.028 477 I CA -0.332 60.961 61.300 -0.011 0.000 1.142 477 I CB 0.981 38.974 38.000 -0.012 0.000 1.266 477 I HN 0.381 nan 8.210 nan 0.000 0.461 478 I N 5.377 125.948 120.570 0.002 0.000 2.420 478 I HA 0.284 4.442 4.170 -0.020 0.000 0.282 478 I C -0.425 175.698 176.117 0.010 0.000 1.019 478 I CA -0.432 60.870 61.300 0.004 0.000 1.130 478 I CB 1.035 39.036 38.000 0.002 0.000 1.262 478 I HN 0.459 nan 8.210 nan 0.000 0.454 479 D N 3.381 123.786 120.400 0.009 0.000 3.133 479 D HA -0.131 4.497 4.640 -0.020 0.000 0.239 479 D C 0.304 176.614 176.300 0.016 0.000 1.136 479 D CA 0.877 54.884 54.000 0.012 0.000 0.898 479 D CB -0.447 40.364 40.800 0.018 0.000 0.959 479 D HN 0.734 nan 8.370 nan 0.000 0.415 480 T N -2.269 112.291 114.554 0.010 0.000 2.916 480 T HA 0.606 4.944 4.350 -0.020 0.000 0.292 480 T C 0.642 175.336 174.700 -0.010 0.000 1.064 480 T CA -0.394 61.713 62.100 0.012 0.000 1.011 480 T CB 2.275 71.157 68.868 0.023 0.000 1.152 480 T HN 0.116 nan 8.240 nan 0.000 0.510 481 N N -0.322 118.364 118.700 -0.023 0.000 2.776 481 N HA -0.203 4.525 4.740 -0.020 0.000 0.250 481 N C 0.951 176.384 175.510 -0.128 0.000 1.112 481 N CA 1.519 54.526 53.050 -0.072 0.000 0.733 481 N CB -1.685 36.772 38.487 -0.049 0.000 1.097 481 N HN 1.056 nan 8.380 nan 0.000 0.558 482 T N -3.408 111.086 114.554 -0.101 0.000 3.025 482 T HA -0.079 4.259 4.350 -0.020 0.000 0.270 482 T C 1.284 175.865 174.700 -0.198 0.000 1.126 482 T CA 1.267 63.308 62.100 -0.098 0.000 1.105 482 T CB -0.029 68.822 68.868 -0.028 0.000 0.884 482 T HN 0.378 nan 8.240 nan 0.000 0.522 483 K N 0.328 120.486 120.400 -0.404 0.000 2.358 483 K HA 0.147 4.455 4.320 -0.020 0.000 0.200 483 K C -0.163 175.955 176.600 -0.803 0.000 1.030 483 K CA 0.386 56.234 56.287 -0.731 0.000 1.097 483 K CB 0.383 32.071 32.500 -1.354 0.000 0.862 483 K HN 0.293 nan 8.250 nan 0.000 0.534 484 D N -0.609 119.492 120.400 -0.497 0.000 2.981 484 D HA -0.171 4.457 4.640 -0.020 0.000 0.223 484 D C 0.299 176.481 176.300 -0.196 0.000 1.151 484 D CA 0.445 54.282 54.000 -0.272 0.000 0.827 484 D CB -1.304 39.391 40.800 -0.175 0.000 1.101 484 D HN 0.156 nan 8.370 nan 0.000 0.426 485 F N 0.044 119.940 119.950 -0.090 0.000 2.234 485 F HA 0.069 4.584 4.527 -0.020 0.000 0.299 485 F C 1.777 177.500 175.800 -0.129 0.000 1.087 485 F CA 0.897 58.821 58.000 -0.127 0.000 1.340 485 F CB -0.241 38.648 39.000 -0.186 0.000 1.031 485 F HN 0.030 nan 8.300 nan 0.000 0.500 486 Q N -1.386 118.439 119.800 0.042 0.000 2.252 486 Q HA 0.656 4.984 4.340 -0.020 0.000 0.256 486 Q C 1.050 177.030 176.000 -0.032 0.000 1.020 486 Q CA 0.009 55.799 55.803 -0.021 0.000 0.913 486 Q CB 1.210 29.927 28.738 -0.034 0.000 1.286 486 Q HN 0.031 nan 8.270 nan 0.000 0.480 487 A N 0.744 123.536 122.820 -0.047 0.000 2.206 487 A HA 0.125 4.433 4.320 -0.020 0.000 0.211 487 A C -0.316 177.260 177.584 -0.013 0.000 1.158 487 A CA 1.248 53.262 52.037 -0.039 0.000 0.761 487 A CB -0.786 18.174 19.000 -0.066 0.000 0.801 487 A HN 0.766 nan 8.150 nan 0.000 0.473 488 N N -4.006 114.695 118.700 0.001 0.000 3.322 488 N HA 0.125 4.853 4.740 -0.020 0.000 0.233 488 N C -0.162 175.368 175.510 0.033 0.000 1.399 488 N CA -0.553 52.512 53.050 0.025 0.000 0.894 488 N CB 0.176 38.698 38.487 0.058 0.000 1.440 488 N HN -0.068 nan 8.380 nan 0.000 0.503 489 Q N -0.295 119.522 119.800 0.028 0.000 2.079 489 Q HA 0.153 4.482 4.340 -0.020 0.000 0.200 489 Q C -0.028 176.003 176.000 0.051 0.000 0.974 489 Q CA 1.124 56.944 55.803 0.028 0.000 0.840 489 Q CB 0.363 29.109 28.738 0.013 0.000 0.898 489 Q HN 0.643 nan 8.270 nan 0.000 0.430 490 I N -0.357 120.244 120.570 0.052 0.000 2.512 490 I HA 0.262 4.420 4.170 -0.020 0.000 0.287 490 I C -1.855 174.312 176.117 0.082 0.000 1.069 490 I CA -1.083 60.245 61.300 0.047 0.000 1.056 490 I CB 1.530 39.515 38.000 -0.026 0.000 1.229 490 I HN -0.072 nan 8.210 nan 0.000 0.429 491 Y N 8.106 128.383 120.300 -0.039 0.000 2.364 491 Y HA 0.727 5.265 4.550 -0.020 0.000 0.340 491 Y C -1.369 174.420 175.900 -0.184 0.000 0.975 491 Y CA -0.952 57.105 58.100 -0.072 0.000 1.089 491 Y CB 1.389 39.858 38.460 0.016 0.000 1.192 491 Y HN 0.392 nan 8.280 nan 0.000 0.454 492 I N 5.788 125.857 120.570 -0.837 0.000 2.447 492 I HA 0.220 4.378 4.170 -0.020 0.000 0.287 492 I C 0.647 176.125 176.117 -1.066 0.000 1.023 492 I CA -0.448 60.344 61.300 -0.846 0.000 1.083 492 I CB 2.287 39.979 38.000 -0.513 0.000 1.245 492 I HN 0.790 nan 8.210 nan 0.000 0.434 493 S N 4.054 119.155 115.700 -0.999 0.000 2.348 493 S HA 0.076 4.534 4.470 -0.020 0.000 0.219 493 S C 1.093 175.485 174.600 -0.347 0.000 1.033 493 S CA 0.539 58.376 58.200 -0.605 0.000 0.974 493 S CB -0.253 62.761 63.200 -0.309 0.000 0.868 493 S HN 0.692 nan 8.310 nan 0.000 0.459 494 G N 0.652 109.193 108.800 -0.432 0.000 2.531 494 G HA2 0.603 4.552 3.960 -0.020 0.000 0.281 494 G HA3 0.603 4.552 3.960 -0.020 0.000 0.281 494 G C -0.406 174.407 174.900 -0.146 0.000 1.382 494 G CA -0.525 44.425 45.100 -0.249 0.000 1.045 494 G HN 0.735 nan 8.290 nan 0.000 0.533 495 A N -0.849 121.946 122.820 -0.042 0.000 2.527 495 A HA 0.541 4.849 4.320 -0.020 0.000 0.313 495 A C -0.056 177.508 177.584 -0.033 0.000 1.410 495 A CA -0.347 51.671 52.037 -0.030 0.000 1.060 495 A CB -0.827 18.175 19.000 0.003 0.000 1.137 495 A HN 0.620 nan 8.150 nan 0.000 0.542 496 C N 1.625 120.900 119.300 -0.041 0.000 2.913 496 C HA 0.764 5.212 4.460 -0.020 0.000 0.322 496 C C 0.025 175.017 174.990 0.004 0.000 1.292 496 C CA -1.012 58.005 59.018 -0.002 0.000 1.649 496 C CB 1.818 29.613 27.740 0.091 0.000 2.139 496 C HN 0.801 nan 8.230 nan 0.000 0.475 497 R N 0.962 121.476 120.500 0.023 0.000 2.494 497 R HA 0.678 5.006 4.340 -0.020 0.000 0.305 497 R C -1.617 174.738 176.300 0.092 0.000 0.959 497 R CA -0.355 55.757 56.100 0.019 0.000 0.864 497 R CB 1.682 31.968 30.300 -0.023 0.000 1.159 497 R HN 0.551 nan 8.270 nan 0.000 0.446 498 V N 3.479 123.429 119.914 0.060 0.000 2.378 498 V HA 0.265 4.373 4.120 -0.020 0.000 0.288 498 V C -0.061 176.053 176.094 0.034 0.000 1.016 498 V CA -0.900 61.444 62.300 0.074 0.000 0.840 498 V CB 1.639 33.469 31.823 0.012 0.000 0.994 498 V HN 0.553 nan 8.190 nan 0.000 0.431 499 N N 3.960 122.686 118.700 0.043 0.000 2.706 499 N HA 0.540 5.268 4.740 -0.020 0.000 0.240 499 N C -0.024 175.498 175.510 0.019 0.000 1.039 499 N CA 0.596 53.660 53.050 0.023 0.000 0.888 499 N CB 1.283 39.783 38.487 0.023 0.000 1.128 499 N HN 1.108 nan 8.380 nan 0.000 0.512 500 G N 2.030 110.835 108.800 0.007 0.000 3.383 500 G HA2 -0.060 3.888 3.960 -0.020 0.000 0.685 500 G HA3 -0.060 3.888 3.960 -0.020 0.000 0.685 500 G C -1.618 173.279 174.900 -0.005 0.000 1.104 500 G CA -0.582 44.518 45.100 0.000 0.000 0.957 500 G HN 0.573 nan 8.290 nan 0.000 0.461 501 L N 3.305 124.519 121.223 -0.015 0.000 2.446 501 L HA 0.686 5.015 4.340 -0.020 0.000 0.268 501 L C 0.217 177.074 176.870 -0.022 0.000 0.975 501 L CA -0.951 53.874 54.840 -0.025 0.000 0.848 501 L CB 1.220 43.257 42.059 -0.036 0.000 1.225 501 L HN 0.598 nan 8.230 nan 0.000 0.410 502 R N 5.967 126.454 120.500 -0.022 0.000 2.254 502 R HA 0.684 5.012 4.340 -0.020 0.000 0.318 502 R C -1.257 175.033 176.300 -0.017 0.000 1.031 502 R CA -0.577 55.513 56.100 -0.017 0.000 0.905 502 R CB 1.059 31.351 30.300 -0.015 0.000 1.050 502 R HN 0.565 nan 8.270 nan 0.000 0.456 503 L N 4.314 125.529 121.223 -0.012 0.000 2.381 503 L HA 0.553 4.881 4.340 -0.020 0.000 0.268 503 L C -0.614 176.254 176.870 -0.004 0.000 0.997 503 L CA -1.186 53.649 54.840 -0.009 0.000 0.818 503 L CB 1.658 43.711 42.059 -0.011 0.000 1.310 503 L HN 0.437 nan 8.230 nan 0.000 0.416 504 I N 0.953 121.522 120.570 -0.001 0.000 8.150 504 I HA -0.150 4.008 4.170 -0.020 0.000 0.126 504 I C 0.585 176.704 176.117 0.003 0.000 1.852 504 I CA 0.687 61.989 61.300 0.002 0.000 2.037 504 I CB -1.517 36.486 38.000 0.005 0.000 3.778 504 I HN 0.920 nan 8.210 nan 0.000 0.169 505 G N 5.112 113.914 108.800 0.005 0.000 2.766 505 G HA2 0.502 4.450 3.960 -0.020 0.000 0.206 505 G HA3 0.502 4.450 3.960 -0.020 0.000 0.206 505 G C 0.988 175.892 174.900 0.006 0.000 2.072 505 G CA 0.687 45.790 45.100 0.005 0.000 0.798 505 G HN 0.658 nan 8.290 nan 0.000 0.703 506 I N -0.208 120.367 120.570 0.009 0.000 4.240 506 I HA 0.363 4.521 4.170 -0.020 0.000 0.331 506 I C 0.086 176.209 176.117 0.011 0.000 1.381 506 I CA -0.270 61.035 61.300 0.009 0.000 1.136 506 I CB 0.347 38.352 38.000 0.009 0.000 1.137 506 I HN -0.081 nan 8.210 nan 0.000 0.411 507 R N 1.529 122.035 120.500 0.011 0.000 2.459 507 R HA 0.338 4.666 4.340 -0.020 0.000 0.281 507 R C 0.238 176.542 176.300 0.007 0.000 1.050 507 R CA -0.096 56.010 56.100 0.010 0.000 1.055 507 R CB 1.133 31.439 30.300 0.010 0.000 1.045 507 R HN 0.200 nan 8.270 nan 0.000 0.495 508 S N 0.188 115.891 115.700 0.005 0.000 2.646 508 S HA 0.521 4.979 4.470 -0.020 0.000 0.276 508 S C -0.205 174.393 174.600 -0.003 0.000 1.222 508 S CA -0.579 57.623 58.200 0.004 0.000 1.014 508 S CB 1.518 64.721 63.200 0.006 0.000 0.991 508 S HN 0.457 nan 8.310 nan 0.000 0.533 509 T N 1.779 116.331 114.554 -0.003 0.000 2.848 509 T HA 0.409 4.747 4.350 -0.020 0.000 0.285 509 T C -0.372 174.324 174.700 -0.008 0.000 0.995 509 T CA -0.654 61.440 62.100 -0.010 0.000 0.970 509 T CB 1.665 70.526 68.868 -0.011 0.000 0.976 509 T HN 0.575 nan 8.240 nan 0.000 0.441 510 D N 2.031 122.424 120.400 -0.013 0.000 2.197 510 D HA 0.143 4.771 4.640 -0.020 0.000 0.212 510 D C 1.673 177.968 176.300 -0.008 0.000 0.963 510 D CA 0.796 54.790 54.000 -0.009 0.000 0.864 510 D CB -0.214 40.578 40.800 -0.012 0.000 1.009 510 D HN 0.646 nan 8.370 nan 0.000 0.479 511 G N -0.109 108.683 108.800 -0.013 0.000 2.666 511 G HA2 0.093 4.041 3.960 -0.020 0.000 0.207 511 G HA3 0.093 4.041 3.960 -0.020 0.000 0.207 511 G C 0.528 175.424 174.900 -0.006 0.000 1.481 511 G CA -0.114 44.980 45.100 -0.011 0.000 1.071 511 G HN -0.065 nan 8.290 nan 0.000 0.572 512 Q N -0.134 119.662 119.800 -0.006 0.000 2.198 512 Q HA 0.144 4.472 4.340 -0.020 0.000 0.209 512 Q C 1.074 177.074 176.000 0.000 0.000 0.848 512 Q CA -0.117 55.686 55.803 -0.000 0.000 0.974 512 Q CB 0.444 29.183 28.738 0.002 0.000 1.115 512 Q HN 0.514 nan 8.270 nan 0.000 0.494 513 S N 0.103 115.799 115.700 -0.006 0.000 2.560 513 S HA 0.262 4.720 4.470 -0.020 0.000 0.284 513 S C 0.564 175.166 174.600 0.003 0.000 1.327 513 S CA -0.406 57.790 58.200 -0.006 0.000 1.055 513 S CB 0.894 64.083 63.200 -0.018 0.000 0.868 513 S HN 0.230 nan 8.310 nan 0.000 0.506 514 L N 2.384 123.613 121.223 0.010 0.000 2.464 514 L HA 0.160 4.488 4.340 -0.020 0.000 0.264 514 L C 1.671 178.550 176.870 0.015 0.000 1.199 514 L CA -0.430 54.421 54.840 0.018 0.000 0.818 514 L CB 0.243 42.319 42.059 0.029 0.000 1.102 514 L HN 0.862 nan 8.230 nan 0.000 0.473 515 T N 1.529 116.091 114.554 0.013 0.000 2.837 515 T HA 0.142 4.480 4.350 -0.020 0.000 0.248 515 T C 0.430 175.135 174.700 0.009 0.000 1.033 515 T CA 0.683 62.788 62.100 0.008 0.000 1.150 515 T CB 0.134 69.004 68.868 0.003 0.000 0.865 515 T HN 0.429 nan 8.240 nan 0.000 0.425 516 I N 1.799 122.370 120.570 0.000 0.000 2.406 516 I HA 0.408 4.566 4.170 -0.020 0.000 0.290 516 I C -1.755 174.366 176.117 0.005 0.000 0.999 516 I CA -0.804 60.491 61.300 -0.008 0.000 1.124 516 I CB 1.526 39.500 38.000 -0.042 0.000 1.289 516 I HN -0.039 nan 8.210 nan 0.000 0.441 517 D N 6.901 127.326 120.400 0.043 0.000 2.464 517 D HA 0.583 5.211 4.640 -0.020 0.000 0.243 517 D C -0.796 175.507 176.300 0.004 0.000 1.104 517 D CA -0.225 53.819 54.000 0.074 0.000 0.883 517 D CB 1.530 42.439 40.800 0.181 0.000 1.050 517 D HN 0.582 nan 8.370 nan 0.000 0.524 518 A N 5.054 127.829 122.820 -0.076 0.000 3.370 518 A HA 0.379 4.687 4.320 -0.020 0.000 0.295 518 A C -1.971 175.540 177.584 -0.121 0.000 1.030 518 A CA -0.827 51.106 52.037 -0.173 0.000 0.883 518 A CB 0.954 19.844 19.000 -0.183 0.000 1.191 518 A HN 0.384 nan 8.150 nan 0.000 0.507 519 P HA -0.092 nan 4.420 nan 0.000 0.226 519 P C 0.339 177.609 177.300 -0.051 0.000 1.153 519 P CA 1.034 64.107 63.100 -0.045 0.000 0.777 519 P CB 0.290 31.988 31.700 -0.004 0.000 0.794 520 N N -0.925 117.731 118.700 -0.074 0.000 2.205 520 N HA 0.083 4.811 4.740 -0.020 0.000 0.201 520 N C 0.143 175.615 175.510 -0.063 0.000 1.128 520 N CA 0.203 53.220 53.050 -0.056 0.000 0.867 520 N CB 0.429 38.887 38.487 -0.048 0.000 0.996 520 N HN 0.046 nan 8.380 nan 0.000 0.503 521 S N -0.034 115.617 115.700 -0.082 0.000 2.578 521 S HA 0.403 4.861 4.470 -0.020 0.000 0.283 521 S C 0.179 174.745 174.600 -0.056 0.000 1.195 521 S CA -0.313 57.844 58.200 -0.073 0.000 1.050 521 S CB 2.035 65.175 63.200 -0.100 0.000 1.012 521 S HN -0.036 nan 8.310 nan 0.000 0.511 522 T N 2.518 117.047 114.554 -0.041 0.000 2.758 522 T HA 0.554 4.892 4.350 -0.020 0.000 0.285 522 T C -0.599 174.084 174.700 -0.030 0.000 0.981 522 T CA -0.393 61.686 62.100 -0.034 0.000 0.965 522 T CB 0.734 69.587 68.868 -0.025 0.000 0.927 522 T HN 0.319 nan 8.240 nan 0.000 0.448 523 V N 2.889 122.781 119.914 -0.036 0.000 2.735 523 V HA 0.759 4.867 4.120 -0.020 0.000 0.310 523 V C -0.279 175.799 176.094 -0.028 0.000 1.061 523 V CA -0.750 61.530 62.300 -0.033 0.000 0.913 523 V CB 2.342 34.135 31.823 -0.050 0.000 1.005 523 V HN 0.945 nan 8.190 nan 0.000 0.428 524 S N 1.077 116.766 115.700 -0.019 0.000 2.564 524 S HA 0.765 5.223 4.470 -0.020 0.000 0.274 524 S C 0.405 174.997 174.600 -0.013 0.000 1.124 524 S CA -0.005 58.186 58.200 -0.016 0.000 0.869 524 S CB 1.770 64.965 63.200 -0.010 0.000 1.105 524 S HN 1.841 nan 8.310 nan 0.000 0.472 525 G N 1.464 110.256 108.800 -0.013 0.000 2.204 525 G HA2 -0.196 3.752 3.960 -0.020 0.000 0.244 525 G HA3 -0.196 3.752 3.960 -0.020 0.000 0.244 525 G C -0.186 174.706 174.900 -0.013 0.000 1.062 525 G CA -0.403 44.691 45.100 -0.010 0.000 0.798 525 G HN 0.647 nan 8.290 nan 0.000 0.496 526 I N 1.729 122.289 120.570 -0.017 0.000 2.556 526 I HA 0.383 4.541 4.170 -0.020 0.000 0.284 526 I C 1.145 177.256 176.117 -0.011 0.000 1.114 526 I CA 0.785 62.074 61.300 -0.017 0.000 1.418 526 I CB 0.932 38.919 38.000 -0.022 0.000 1.394 526 I HN 0.372 nan 8.210 nan 0.000 0.552 527 T N 2.135 116.683 114.554 -0.010 0.000 2.893 527 T HA 0.869 5.207 4.350 -0.020 0.000 0.291 527 T C -0.226 174.472 174.700 -0.005 0.000 1.028 527 T CA -0.459 61.637 62.100 -0.006 0.000 0.995 527 T CB 2.104 70.969 68.868 -0.005 0.000 1.051 527 T HN 1.155 nan 8.240 nan 0.000 0.470 528 G N 1.767 110.567 108.800 -0.000 0.000 2.392 528 G HA2 0.215 4.163 3.960 -0.020 0.000 0.677 528 G HA3 0.215 4.163 3.960 -0.020 0.000 0.677 528 G C -0.297 174.607 174.900 0.007 0.000 1.334 528 G CA -0.852 44.250 45.100 0.002 0.000 0.961 528 G HN 0.765 nan 8.290 nan 0.000 0.616 529 M N 1.215 120.821 119.600 0.011 0.000 3.663 529 M HA 0.224 4.692 4.480 -0.020 0.000 0.198 529 M C 1.060 177.370 176.300 0.016 0.000 1.365 529 M CA -0.282 55.028 55.300 0.017 0.000 1.595 529 M CB -0.718 31.895 32.600 0.021 0.000 1.120 529 M HN 0.548 nan 8.290 nan 0.000 0.522 530 V N 1.749 121.671 119.914 0.013 0.000 2.715 530 V HA 0.072 4.180 4.120 -0.020 0.000 0.299 530 V C 0.131 176.237 176.094 0.020 0.000 1.054 530 V CA -0.229 62.079 62.300 0.013 0.000 1.077 530 V CB 1.091 32.918 31.823 0.006 0.000 0.972 530 V HN 0.500 nan 8.190 nan 0.000 0.484 531 D N 8.229 128.642 120.400 0.022 0.000 2.338 531 D HA 0.244 4.872 4.640 -0.020 0.000 0.255 531 D C -1.436 174.889 176.300 0.042 0.000 1.237 531 D CA -1.986 52.031 54.000 0.028 0.000 0.883 531 D CB 1.765 42.579 40.800 0.025 0.000 1.087 531 D HN 0.412 nan 8.370 nan 0.000 0.485 532 P HA -0.158 nan 4.420 nan 0.000 0.220 532 P C 1.214 178.623 177.300 0.182 0.000 1.148 532 P CA 0.810 63.975 63.100 0.108 0.000 0.803 532 P CB 0.012 31.780 31.700 0.114 0.000 0.782 533 S N -0.006 115.761 115.700 0.111 0.000 2.469 533 S HA -0.080 4.379 4.470 -0.020 0.000 0.238 533 S C 1.659 176.316 174.600 0.096 0.000 0.998 533 S CA 0.466 58.730 58.200 0.107 0.000 0.957 533 S CB -0.859 62.365 63.200 0.039 0.000 0.764 533 S HN 0.208 nan 8.310 nan 0.000 0.514 534 R N 0.338 120.879 120.500 0.067 0.000 2.466 534 R HA 0.454 4.782 4.340 -0.020 0.000 0.279 534 R C -0.515 175.800 176.300 0.025 0.000 0.976 534 R CA -0.071 56.053 56.100 0.040 0.000 1.081 534 R CB 0.056 30.372 30.300 0.025 0.000 1.215 534 R HN 0.441 nan 8.270 nan 0.000 0.546 535 I N 1.134 121.717 120.570 0.021 0.000 2.336 535 I HA 0.179 4.337 4.170 -0.020 0.000 0.292 535 I C -0.456 175.618 176.117 -0.071 0.000 0.991 535 I CA -0.821 60.456 61.300 -0.039 0.000 1.227 535 I CB 1.346 39.297 38.000 -0.083 0.000 1.366 535 I HN -0.052 nan 8.210 nan 0.000 0.466 536 N N 6.842 125.507 118.700 -0.059 0.000 2.540 536 N HA 0.577 5.305 4.740 -0.020 0.000 0.275 536 N C -1.192 174.275 175.510 -0.071 0.000 1.053 536 N CA -0.466 52.549 53.050 -0.059 0.000 0.876 536 N CB 1.469 39.952 38.487 -0.006 0.000 1.284 536 N HN 0.425 nan 8.380 nan 0.000 0.518 537 V N 0.382 120.236 119.914 -0.099 0.000 3.160 537 V HA 0.879 4.987 4.120 -0.020 0.000 0.310 537 V C 0.896 176.946 176.094 -0.074 0.000 1.181 537 V CA -0.389 61.857 62.300 -0.089 0.000 1.047 537 V CB 1.129 32.894 31.823 -0.097 0.000 1.068 537 V HN 0.441 nan 8.190 nan 0.000 0.441 538 A N 0.961 123.745 122.820 -0.061 0.000 1.929 538 A HA 0.246 4.554 4.320 -0.020 0.000 0.216 538 A C 0.936 178.494 177.584 -0.044 0.000 1.176 538 A CA 1.880 53.890 52.037 -0.044 0.000 0.628 538 A CB -0.609 18.369 19.000 -0.037 0.000 0.816 538 A HN 1.122 nan 8.150 nan 0.000 0.444 539 N N -1.865 116.804 118.700 -0.051 0.000 2.431 539 N HA 0.477 5.205 4.740 -0.020 0.000 0.275 539 N C -2.131 173.347 175.510 -0.053 0.000 1.091 539 N CA -0.427 52.596 53.050 -0.045 0.000 0.922 539 N CB 1.532 40.001 38.487 -0.030 0.000 1.666 539 N HN 0.062 nan 8.380 nan 0.000 0.484 540 L N 2.344 123.534 121.223 -0.055 0.000 2.381 540 L HA 0.990 5.318 4.340 -0.020 0.000 0.274 540 L C -1.230 175.619 176.870 -0.035 0.000 0.988 540 L CA -0.384 54.424 54.840 -0.053 0.000 0.824 540 L CB 1.503 43.516 42.059 -0.077 0.000 1.263 540 L HN 0.736 nan 8.230 nan 0.000 0.410 541 A N 3.542 126.345 122.820 -0.027 0.000 2.566 541 A HA 0.776 5.084 4.320 -0.020 0.000 0.297 541 A C -1.597 175.977 177.584 -0.016 0.000 1.059 541 A CA -0.652 51.373 52.037 -0.019 0.000 0.691 541 A CB 1.447 20.437 19.000 -0.016 0.000 1.282 541 A HN 0.483 nan 8.150 nan 0.000 0.401 542 E N 2.215 122.407 120.200 -0.013 0.000 2.376 542 E HA 0.228 4.566 4.350 -0.020 0.000 0.236 542 E C -0.163 176.431 176.600 -0.009 0.000 0.962 542 E CA -0.488 55.906 56.400 -0.011 0.000 0.768 542 E CB 0.930 30.623 29.700 -0.011 0.000 1.236 542 E HN 0.652 nan 8.360 nan 0.000 0.431 543 E N 0.751 120.947 120.200 -0.008 0.000 2.216 543 E HA -0.030 4.308 4.350 -0.020 0.000 0.192 543 E C 1.051 177.648 176.600 -0.006 0.000 0.988 543 E CA 0.605 57.001 56.400 -0.007 0.000 0.834 543 E CB 0.352 30.049 29.700 -0.006 0.000 0.772 543 E HN 0.435 nan 8.360 nan 0.000 0.479 544 G N 1.065 109.862 108.800 -0.005 0.000 4.222 544 G HA2 0.351 4.300 3.960 -0.020 0.000 0.301 544 G HA3 0.351 4.300 3.960 -0.020 0.000 0.301 544 G C 0.251 175.149 174.900 -0.004 0.000 1.171 544 G CA -0.361 44.736 45.100 -0.004 0.000 0.937 544 G HN -0.049 nan 8.290 nan 0.000 0.557 545 L N 0.458 121.678 121.223 -0.005 0.000 2.453 545 L HA 0.528 4.856 4.340 -0.020 0.000 0.261 545 L C 1.457 178.325 176.870 -0.004 0.000 1.179 545 L CA -0.524 54.313 54.840 -0.004 0.000 0.813 545 L CB 0.840 42.896 42.059 -0.006 0.000 1.110 545 L HN 0.222 nan 8.230 nan 0.000 0.466 546 G N 0.484 109.282 108.800 -0.003 0.000 2.531 546 G HA2 0.107 4.055 3.960 -0.020 0.000 0.253 546 G HA3 0.107 4.055 3.960 -0.020 0.000 0.253 546 G C -0.074 174.824 174.900 -0.003 0.000 1.439 546 G CA -0.740 44.359 45.100 -0.002 0.000 1.056 546 G HN 0.630 nan 8.290 nan 0.000 0.555 547 N N -0.320 118.378 118.700 -0.003 0.000 2.407 547 N HA 0.104 4.832 4.740 -0.020 0.000 0.250 547 N C -0.380 175.128 175.510 -0.003 0.000 1.236 547 N CA 0.568 53.616 53.050 -0.004 0.000 0.879 547 N CB 1.087 39.572 38.487 -0.002 0.000 1.088 547 N HN 0.214 nan 8.380 nan 0.000 0.450 548 I N 1.032 121.598 120.570 -0.006 0.000 2.646 548 I HA 0.391 4.549 4.170 -0.020 0.000 0.299 548 I C 0.325 176.437 176.117 -0.008 0.000 1.036 548 I CA -0.754 60.542 61.300 -0.006 0.000 1.074 548 I CB 2.182 40.175 38.000 -0.011 0.000 1.258 548 I HN 0.252 nan 8.210 nan 0.000 0.430 549 R N 4.247 124.744 120.500 -0.003 0.000 2.532 549 R HA 0.755 5.083 4.340 -0.020 0.000 0.297 549 R C -1.422 174.877 176.300 -0.002 0.000 0.984 549 R CA -0.599 55.498 56.100 -0.006 0.000 0.884 549 R CB 1.846 32.145 30.300 -0.002 0.000 1.182 549 R HN 0.734 nan 8.270 nan 0.000 0.442 550 A N 4.803 127.613 122.820 -0.016 0.000 2.279 550 A HA 0.337 4.645 4.320 -0.020 0.000 0.306 550 A C -0.770 176.803 177.584 -0.019 0.000 1.300 550 A CA -0.699 51.330 52.037 -0.014 0.000 0.925 550 A CB 0.296 19.273 19.000 -0.040 0.000 1.152 550 A HN 0.794 nan 8.150 nan 0.000 0.544 551 N N 1.904 120.615 118.700 0.019 0.000 2.437 551 N HA 0.242 4.970 4.740 -0.020 0.000 0.259 551 N C -0.891 174.613 175.510 -0.009 0.000 0.983 551 N CA 0.013 53.051 53.050 -0.020 0.000 0.937 551 N CB 1.802 40.353 38.487 0.107 0.000 1.122 551 N HN 0.503 nan 8.380 nan 0.000 0.499 552 S N 2.705 118.306 115.700 -0.165 0.000 2.437 552 S HA 0.627 5.085 4.470 -0.020 0.000 0.305 552 S C -1.087 173.387 174.600 -0.209 0.000 1.109 552 S CA -0.556 57.623 58.200 -0.035 0.000 1.099 552 S CB 0.131 63.329 63.200 -0.002 0.000 1.004 552 S HN 0.302 nan 8.310 nan 0.000 0.475 553 F N 2.159 122.190 119.950 0.135 0.000 2.520 553 F HA 0.626 5.142 4.527 -0.019 0.000 0.322 553 F C 1.287 177.100 175.800 0.021 0.000 1.103 553 F CA -0.165 57.877 58.000 0.069 0.000 0.926 553 F CB 1.962 40.983 39.000 0.035 0.000 1.154 553 F HN 0.821 nan 8.300 nan 0.000 0.453 554 G N 1.303 110.148 108.800 0.074 0.000 2.148 554 G HA2 -0.293 3.655 3.960 -0.020 0.000 0.254 554 G HA3 -0.293 3.655 3.960 -0.020 0.000 0.254 554 G C -0.787 173.828 174.900 -0.475 0.000 0.981 554 G CA -0.084 44.900 45.100 -0.192 0.000 0.670 554 G HN 0.565 nan 8.290 nan 0.000 0.528 555 Y N -1.299 119.020 120.300 0.031 0.000 2.609 555 Y HA 0.555 5.093 4.550 -0.020 0.000 0.342 555 Y C 0.435 176.328 175.900 -0.012 0.000 1.058 555 Y CA -1.145 56.962 58.100 0.012 0.000 1.055 555 Y CB 1.304 39.771 38.460 0.012 0.000 1.292 555 Y HN -0.058 nan 8.280 nan 0.000 0.476 556 D N 0.343 120.848 120.400 0.175 0.000 2.328 556 D HA 0.094 4.722 4.640 -0.020 0.000 0.226 556 D C -0.285 176.041 176.300 0.044 0.000 1.066 556 D CA 0.515 54.568 54.000 0.088 0.000 0.861 556 D CB 0.151 41.005 40.800 0.090 0.000 0.912 556 D HN 0.408 nan 8.370 nan 0.000 0.521 557 S N -1.281 114.434 115.700 0.024 0.000 2.607 557 S HA 0.821 5.279 4.470 -0.020 0.000 0.273 557 S C -0.876 173.656 174.600 -0.114 0.000 1.148 557 S CA -1.038 57.071 58.200 -0.151 0.000 0.833 557 S CB 2.420 65.389 63.200 -0.385 0.000 1.130 557 S HN -0.018 nan 8.310 nan 0.000 0.470 558 A N 0.382 123.106 122.820 -0.160 0.000 2.380 558 A HA 1.016 5.324 4.320 -0.020 0.000 0.315 558 A C -0.315 177.205 177.584 -0.107 0.000 1.101 558 A CA -0.615 51.353 52.037 -0.115 0.000 0.771 558 A CB 1.363 20.299 19.000 -0.106 0.000 1.287 558 A HN 2.042 nan 8.150 nan 0.000 0.436 559 A N 0.952 123.699 122.820 -0.122 0.000 2.486 559 A HA 0.738 5.046 4.320 -0.020 0.000 0.300 559 A C -1.204 176.258 177.584 -0.204 0.000 1.048 559 A CA -0.306 51.604 52.037 -0.212 0.000 0.696 559 A CB 0.915 19.782 19.000 -0.222 0.000 1.278 559 A HN 0.753 nan 8.150 nan 0.000 0.405 560 I N 2.418 122.835 120.570 -0.256 0.000 2.420 560 I HA 0.288 4.446 4.170 -0.020 0.000 0.282 560 I C -0.205 175.773 176.117 -0.233 0.000 1.019 560 I CA -0.224 60.964 61.300 -0.187 0.000 1.130 560 I CB 1.692 39.612 38.000 -0.132 0.000 1.262 560 I HN 0.570 nan 8.210 nan 0.000 0.454 561 K N 6.181 126.464 120.400 -0.195 0.000 2.118 561 K HA 0.776 5.084 4.320 -0.020 0.000 0.254 561 K C -1.151 175.382 176.600 -0.112 0.000 0.961 561 K CA -0.871 55.304 56.287 -0.186 0.000 0.876 561 K CB 2.216 34.618 32.500 -0.163 0.000 1.077 561 K HN 0.298 nan 8.250 nan 0.000 0.440 562 L N 1.532 122.697 121.223 -0.097 0.000 2.365 562 L HA 0.531 4.859 4.340 -0.020 0.000 0.273 562 L C -0.435 176.405 176.870 -0.051 0.000 1.000 562 L CA -0.521 54.284 54.840 -0.058 0.000 0.819 562 L CB 1.791 43.818 42.059 -0.053 0.000 1.284 562 L HN 0.499 nan 8.230 nan 0.000 0.418 563 R N 3.160 123.645 120.500 -0.024 0.000 2.502 563 R HA 0.605 4.933 4.340 -0.020 0.000 0.298 563 R C -1.485 174.815 176.300 0.001 0.000 1.018 563 R CA -0.468 55.600 56.100 -0.054 0.000 0.899 563 R CB 1.138 31.382 30.300 -0.094 0.000 1.181 563 R HN 0.649 nan 8.270 nan 0.000 0.444 564 I N 5.394 125.943 120.570 -0.035 0.000 2.287 564 I HA 0.129 4.287 4.170 -0.020 0.000 0.290 564 I C 1.331 177.440 176.117 -0.013 0.000 1.069 564 I CA -0.537 60.772 61.300 0.014 0.000 1.237 564 I CB 1.035 39.033 38.000 -0.004 0.000 1.418 564 I HN 0.673 nan 8.210 nan 0.000 0.481 565 H N 4.827 123.889 119.070 -0.013 0.000 2.456 565 H HA -0.152 4.392 4.556 -0.020 0.000 0.296 565 H C 2.034 177.358 175.328 -0.007 0.000 1.079 565 H CA 1.263 57.305 56.048 -0.010 0.000 1.322 565 H CB 0.377 30.133 29.762 -0.009 0.000 1.388 565 H HN 0.573 nan 8.280 nan 0.000 0.538 566 K N 0.948 121.399 120.400 0.086 0.000 2.097 566 K HA -0.150 4.158 4.320 -0.020 0.000 0.206 566 K C 2.184 178.792 176.600 0.012 0.000 1.049 566 K CA 0.907 57.219 56.287 0.042 0.000 0.933 566 K CB -0.027 32.492 32.500 0.032 0.000 0.717 566 K HN 0.077 nan 8.250 nan 0.000 0.442 567 L N -0.201 121.018 121.223 -0.007 0.000 2.068 567 L HA 0.064 4.392 4.340 -0.020 0.000 0.204 567 L C 0.315 177.160 176.870 -0.041 0.000 1.076 567 L CA 1.340 56.166 54.840 -0.024 0.000 0.753 567 L CB 0.226 42.266 42.059 -0.032 0.000 0.910 567 L HN 0.137 nan 8.230 nan 0.000 0.439 568 S N -1.971 113.682 115.700 -0.078 0.000 2.563 568 S HA 0.286 4.744 4.470 -0.020 0.000 0.279 568 S C 0.119 174.593 174.600 -0.211 0.000 1.155 568 S CA -0.737 57.403 58.200 -0.101 0.000 0.928 568 S CB 1.005 64.151 63.200 -0.089 0.000 1.107 568 S HN 0.240 nan 8.310 nan 0.000 0.462 569 K N 1.657 121.955 120.400 -0.169 0.000 2.418 569 K HA 0.044 4.353 4.320 -0.020 0.000 0.195 569 K C 1.455 177.936 176.600 -0.199 0.000 1.035 569 K CA 1.242 57.376 56.287 -0.256 0.000 1.003 569 K CB 0.059 32.567 32.500 0.014 0.000 0.793 569 K HN 0.774 nan 8.250 nan 0.000 0.494 570 T N -2.191 112.287 114.554 -0.126 0.000 2.985 570 T HA 0.260 4.598 4.350 -0.020 0.000 0.254 570 T C 0.487 175.144 174.700 -0.071 0.000 1.021 570 T CA -0.292 61.765 62.100 -0.072 0.000 0.957 570 T CB 0.168 69.013 68.868 -0.037 0.000 1.047 570 T HN -0.108 nan 8.240 nan 0.000 0.511 571 L N 2.080 123.247 121.223 -0.093 0.000 2.385 571 L HA 0.536 4.864 4.340 -0.020 0.000 0.273 571 L C -1.026 175.792 176.870 -0.087 0.000 0.990 571 L CA -1.175 53.624 54.840 -0.068 0.000 0.821 571 L CB 2.003 44.031 42.059 -0.051 0.000 1.279 571 L HN 0.030 nan 8.230 nan 0.000 0.412 572 D N 0.926 121.288 120.400 -0.063 0.000 2.424 572 D HA 0.049 4.677 4.640 -0.020 0.000 0.244 572 D C 0.922 177.190 176.300 -0.054 0.000 1.134 572 D CA 0.175 54.136 54.000 -0.065 0.000 0.881 572 D CB 1.797 42.563 40.800 -0.056 0.000 1.191 572 D HN 0.639 nan 8.370 nan 0.000 0.445 573 S N 0.951 116.615 115.700 -0.059 0.000 2.486 573 S HA 0.277 4.735 4.470 -0.020 0.000 0.220 573 S C 0.866 175.441 174.600 -0.042 0.000 1.011 573 S CA 0.091 58.262 58.200 -0.048 0.000 0.921 573 S CB 0.658 63.829 63.200 -0.048 0.000 0.785 573 S HN 0.603 nan 8.310 nan 0.000 0.517 574 G N -0.432 108.336 108.800 -0.053 0.000 2.576 574 G HA2 0.685 4.633 3.960 -0.020 0.000 0.290 574 G HA3 0.685 4.633 3.960 -0.020 0.000 0.290 574 G C -1.756 173.080 174.900 -0.108 0.000 1.442 574 G CA -0.289 44.776 45.100 -0.057 0.000 0.792 574 G HN 0.860 nan 8.290 nan 0.000 0.491 575 A N -0.785 121.951 122.820 -0.140 0.000 2.604 575 A HA 0.765 5.073 4.320 -0.020 0.000 0.295 575 A C -2.019 175.410 177.584 -0.260 0.000 1.067 575 A CA -0.588 51.263 52.037 -0.311 0.000 0.683 575 A CB 1.934 20.546 19.000 -0.646 0.000 1.281 575 A HN 1.938 nan 8.150 nan 0.000 0.407 576 L N 1.461 122.496 121.223 -0.313 0.000 2.319 576 L HA 0.795 5.123 4.340 -0.020 0.000 0.281 576 L C -1.780 174.923 176.870 -0.278 0.000 1.005 576 L CA -0.265 54.459 54.840 -0.192 0.000 0.828 576 L CB 0.487 42.473 42.059 -0.122 0.000 1.227 576 L HN 0.603 nan 8.230 nan 0.000 0.415 577 Y N 2.246 122.492 120.300 -0.089 0.000 2.509 577 Y HA 0.697 5.235 4.550 -0.020 0.000 0.341 577 Y C 0.259 176.003 175.900 -0.260 0.000 1.038 577 Y CA -0.522 57.438 58.100 -0.233 0.000 1.089 577 Y CB 2.318 40.592 38.460 -0.311 0.000 1.241 577 Y HN 0.584 nan 8.280 nan 0.000 0.468 578 S N 1.896 117.478 115.700 -0.197 0.000 2.502 578 S HA 0.517 4.975 4.470 -0.020 0.000 0.304 578 S C -1.623 172.705 174.600 -0.452 0.000 1.097 578 S CA -0.562 57.495 58.200 -0.239 0.000 1.045 578 S CB 0.230 63.349 63.200 -0.135 0.000 1.019 578 S HN 0.671 nan 8.310 nan 0.000 0.481 579 H N 3.638 122.451 119.070 -0.428 0.000 2.600 579 H HA 0.405 4.949 4.556 -0.020 0.000 0.357 579 H C -0.168 175.001 175.328 -0.265 0.000 1.106 579 H CA -0.605 55.172 56.048 -0.452 0.000 1.193 579 H CB 1.357 30.583 29.762 -0.893 0.000 1.594 579 H HN 0.561 nan 8.280 nan 0.000 0.526 580 I N 2.724 123.299 120.570 0.009 0.000 2.752 580 I HA -0.161 3.997 4.170 -0.020 0.000 0.289 580 I C 0.471 176.653 176.117 0.109 0.000 1.197 580 I CA 0.511 61.835 61.300 0.041 0.000 1.432 580 I CB 0.063 38.083 38.000 0.034 0.000 1.359 580 I HN 0.334 nan 8.210 nan 0.000 0.571 581 N N 5.610 124.372 118.700 0.102 0.000 2.419 581 N HA 0.317 5.045 4.740 -0.020 0.000 0.264 581 N C 0.625 176.154 175.510 0.031 0.000 1.031 581 N CA 0.728 53.827 53.050 0.082 0.000 0.951 581 N CB 1.652 40.175 38.487 0.059 0.000 1.101 581 N HN 0.963 nan 8.380 nan 0.000 0.488 582 G N 2.035 110.845 108.800 0.017 0.000 2.609 582 G HA2 -0.217 3.731 3.960 -0.020 0.000 0.288 582 G HA3 -0.217 3.731 3.960 -0.020 0.000 0.288 582 G C 0.157 175.067 174.900 0.015 0.000 1.211 582 G CA 0.109 45.213 45.100 0.007 0.000 0.963 582 G HN 0.890 nan 8.290 nan 0.000 0.541 583 G N -1.012 107.795 108.800 0.011 0.000 2.949 583 G HA2 0.801 4.749 3.960 -0.020 0.000 0.285 583 G HA3 0.801 4.749 3.960 -0.020 0.000 0.285 583 G C 0.095 175.000 174.900 0.007 0.000 1.395 583 G CA 0.656 45.763 45.100 0.010 0.000 0.901 583 G HN 2.091 nan 8.290 nan 0.000 0.519 584 A N -1.340 121.482 122.820 0.004 0.000 2.565 584 A HA 0.500 4.808 4.320 -0.020 0.000 0.237 584 A C 1.576 179.159 177.584 -0.001 0.000 1.053 584 A CA 1.681 53.718 52.037 -0.000 0.000 0.755 584 A CB -0.439 18.560 19.000 -0.001 0.000 0.980 584 A HN 2.694 nan 8.150 nan 0.000 0.506 585 G N 0.967 109.766 108.800 -0.003 0.000 2.213 585 G HA2 -0.262 3.686 3.960 -0.020 0.000 0.236 585 G HA3 -0.262 3.686 3.960 -0.020 0.000 0.236 585 G C 1.384 176.283 174.900 -0.000 0.000 0.991 585 G CA 1.042 46.141 45.100 -0.002 0.000 0.629 585 G HN 2.111 nan 8.290 nan 0.000 0.517 586 S N 0.449 116.149 115.700 0.001 0.000 2.447 586 S HA 0.329 4.788 4.470 -0.020 0.000 0.233 586 S C 2.366 176.968 174.600 0.003 0.000 1.006 586 S CA 1.587 59.788 58.200 0.003 0.000 0.957 586 S CB -0.379 62.824 63.200 0.005 0.000 0.773 586 S HN 2.410 nan 8.310 nan 0.000 0.507 587 G N 0.342 109.143 108.800 0.002 0.000 2.249 587 G HA2 -0.221 3.727 3.960 -0.020 0.000 0.273 587 G HA3 -0.221 3.727 3.960 -0.020 0.000 0.273 587 G C -0.043 174.862 174.900 0.008 0.000 1.036 587 G CA 0.486 45.587 45.100 0.002 0.000 0.824 587 G HN 1.147 nan 8.290 nan 0.000 0.504 588 S N -0.983 114.725 115.700 0.013 0.000 2.575 588 S HA 0.922 5.381 4.470 -0.020 0.000 0.278 588 S C -0.134 174.489 174.600 0.039 0.000 1.139 588 S CA 0.738 58.954 58.200 0.026 0.000 0.954 588 S CB 1.655 64.869 63.200 0.024 0.000 1.054 588 S HN 1.939 nan 8.310 nan 0.000 0.483 589 A N 2.913 125.767 122.820 0.056 0.000 2.566 589 A HA 0.829 5.137 4.320 -0.020 0.000 0.292 589 A C -1.675 176.000 177.584 0.153 0.000 1.112 589 A CA -0.784 51.295 52.037 0.070 0.000 0.707 589 A CB 1.040 20.043 19.000 0.004 0.000 1.302 589 A HN 1.323 nan 8.150 nan 0.000 0.409 590 Y N -0.741 119.615 120.300 0.094 0.000 2.409 590 Y HA 0.809 5.347 4.550 -0.020 0.000 0.339 590 Y C -0.184 175.807 175.900 0.152 0.000 1.033 590 Y CA -0.749 57.422 58.100 0.119 0.000 1.094 590 Y CB 1.454 40.004 38.460 0.149 0.000 1.210 590 Y HN 0.445 nan 8.280 nan 0.000 0.456 591 T N 4.585 119.280 114.554 0.234 0.000 2.867 591 T HA 0.367 4.705 4.350 -0.020 0.000 0.282 591 T C -1.150 173.700 174.700 0.250 0.000 1.000 591 T CA -0.693 61.496 62.100 0.149 0.000 1.042 591 T CB 1.213 70.137 68.868 0.094 0.000 0.973 591 T HN 0.760 nan 8.240 nan 0.000 0.465 592 Q N 2.393 122.333 119.800 0.234 0.000 2.331 592 Q HA 0.601 4.929 4.340 -0.020 0.000 0.272 592 Q C -2.079 174.039 176.000 0.196 0.000 1.062 592 Q CA -0.881 55.091 55.803 0.281 0.000 0.806 592 Q CB 1.713 30.712 28.738 0.435 0.000 1.312 592 Q HN 0.425 nan 8.270 nan 0.000 0.431 593 L N 3.489 124.792 121.223 0.133 0.000 2.325 593 L HA 0.617 4.945 4.340 -0.020 0.000 0.281 593 L C -0.731 176.181 176.870 0.070 0.000 1.004 593 L CA 0.108 54.990 54.840 0.070 0.000 0.823 593 L CB 1.805 43.885 42.059 0.036 0.000 1.236 593 L HN 0.815 nan 8.230 nan 0.000 0.415 594 T N 1.928 116.517 114.554 0.058 0.000 2.930 594 T HA 0.987 5.325 4.350 -0.020 0.000 0.290 594 T C -0.679 174.028 174.700 0.013 0.000 1.052 594 T CA -0.415 61.721 62.100 0.061 0.000 1.017 594 T CB 1.964 70.914 68.868 0.137 0.000 1.137 594 T HN 0.874 nan 8.240 nan 0.000 0.511 595 A N 1.669 124.490 122.820 0.003 0.000 2.486 595 A HA 0.727 5.035 4.320 -0.020 0.000 0.300 595 A C -0.700 176.872 177.584 -0.019 0.000 1.048 595 A CA -0.977 51.049 52.037 -0.018 0.000 0.696 595 A CB 1.202 20.183 19.000 -0.032 0.000 1.278 595 A HN 1.120 nan 8.150 nan 0.000 0.405 596 I N 1.344 121.899 120.570 -0.024 0.000 2.575 596 I HA 0.481 4.639 4.170 -0.020 0.000 0.285 596 I C 0.234 176.330 176.117 -0.036 0.000 1.085 596 I CA 0.456 61.740 61.300 -0.026 0.000 1.403 596 I CB 1.094 39.077 38.000 -0.028 0.000 1.409 596 I HN 0.607 nan 8.210 nan 0.000 0.557 597 S N 4.092 119.770 115.700 -0.036 0.000 2.536 597 S HA 0.568 5.026 4.470 -0.020 0.000 0.271 597 S C 0.133 174.713 174.600 -0.033 0.000 1.134 597 S CA 0.110 58.285 58.200 -0.042 0.000 0.897 597 S CB 1.420 64.588 63.200 -0.052 0.000 1.094 597 S HN 1.221 nan 8.310 nan 0.000 0.473 598 G N 2.385 111.167 108.800 -0.030 0.000 2.283 598 G HA2 -0.252 3.696 3.960 -0.020 0.000 0.280 598 G HA3 -0.252 3.696 3.960 -0.020 0.000 0.280 598 G C 0.511 175.399 174.900 -0.021 0.000 1.029 598 G CA 0.810 45.896 45.100 -0.023 0.000 0.840 598 G HN 1.778 nan 8.290 nan 0.000 0.505 599 S N -2.418 113.268 115.700 -0.022 0.000 3.476 599 S HA -0.222 4.236 4.470 -0.020 0.000 0.309 599 S C 0.785 175.374 174.600 -0.018 0.000 1.222 599 S CA 1.484 59.672 58.200 -0.021 0.000 0.922 599 S CB -1.421 61.768 63.200 -0.018 0.000 1.023 599 S HN 1.484 nan 8.310 nan 0.000 0.591 600 T N 3.040 117.583 114.554 -0.018 0.000 2.853 600 T HA 0.440 4.778 4.350 -0.020 0.000 0.317 600 T C -2.442 172.252 174.700 -0.009 0.000 1.059 600 T CA -1.275 60.816 62.100 -0.014 0.000 0.954 600 T CB 1.278 70.135 68.868 -0.018 0.000 0.994 600 T HN -0.047 nan 8.240 nan 0.000 0.479 601 P HA 0.129 nan 4.420 nan 0.000 0.267 601 P C 0.132 177.451 177.300 0.032 0.000 1.200 601 P CA 0.296 63.404 63.100 0.014 0.000 0.772 601 P CB 0.292 32.006 31.700 0.023 0.000 0.855 602 D N 0.235 120.665 120.400 0.049 0.000 3.041 602 D HA -0.212 4.416 4.640 -0.020 0.000 0.220 602 D C 1.088 177.401 176.300 0.023 0.000 1.157 602 D CA 1.325 55.371 54.000 0.076 0.000 0.876 602 D CB -1.539 39.342 40.800 0.135 0.000 1.107 602 D HN 0.455 nan 8.370 nan 0.000 0.422 603 A N -0.558 122.260 122.820 -0.003 0.000 1.930 603 A HA 0.123 4.431 4.320 -0.020 0.000 0.217 603 A C 1.170 178.726 177.584 -0.046 0.000 1.175 603 A CA 1.203 53.222 52.037 -0.029 0.000 0.627 603 A CB 0.529 19.508 19.000 -0.035 0.000 0.815 603 A HN 0.200 nan 8.150 nan 0.000 0.443 604 V N 0.495 120.385 119.914 -0.039 0.000 2.540 604 V HA 0.601 4.709 4.120 -0.020 0.000 0.302 604 V C -0.350 175.726 176.094 -0.031 0.000 1.035 604 V CA 0.060 62.326 62.300 -0.056 0.000 0.873 604 V CB 1.501 33.285 31.823 -0.064 0.000 0.992 604 V HN 0.574 nan 8.190 nan 0.000 0.428 605 S N 4.422 120.099 115.700 -0.038 0.000 2.570 605 S HA 0.796 5.254 4.470 -0.020 0.000 0.270 605 S C -1.318 173.274 174.600 -0.014 0.000 1.149 605 S CA -0.776 57.422 58.200 -0.003 0.000 0.837 605 S CB 1.952 65.175 63.200 0.039 0.000 1.124 605 S HN 0.781 nan 8.310 nan 0.000 0.465 606 L N 1.102 122.335 121.223 0.017 0.000 2.317 606 L HA 0.781 5.110 4.340 -0.020 0.000 0.281 606 L C -1.199 175.709 176.870 0.063 0.000 1.024 606 L CA -0.498 54.356 54.840 0.023 0.000 0.810 606 L CB 1.375 43.447 42.059 0.022 0.000 1.240 606 L HN 0.853 nan 8.230 nan 0.000 0.427 607 K N 3.382 123.815 120.400 0.055 0.000 2.328 607 K HA 0.711 5.019 4.320 -0.020 0.000 0.246 607 K C -1.548 175.119 176.600 0.112 0.000 0.955 607 K CA -0.598 55.758 56.287 0.116 0.000 0.817 607 K CB 2.611 35.132 32.500 0.036 0.000 1.208 607 K HN 0.318 nan 8.250 nan 0.000 0.432 608 V N 2.883 122.899 119.914 0.170 0.000 2.483 608 V HA 0.290 4.398 4.120 -0.020 0.000 0.297 608 V C -0.156 176.045 176.094 0.179 0.000 1.027 608 V CA -0.720 61.662 62.300 0.137 0.000 0.855 608 V CB 1.161 33.050 31.823 0.109 0.000 0.995 608 V HN 0.916 nan 8.190 nan 0.000 0.424 609 N N 2.533 121.313 118.700 0.133 0.000 2.869 609 N HA -0.212 4.516 4.740 -0.020 0.000 0.249 609 N C 0.197 175.788 175.510 0.135 0.000 1.104 609 N CA 0.904 54.028 53.050 0.124 0.000 0.760 609 N CB -1.438 37.123 38.487 0.124 0.000 1.108 609 N HN 0.966 nan 8.380 nan 0.000 0.555 610 H N 2.164 121.207 119.070 -0.044 0.000 3.034 610 H HA 0.014 4.558 4.556 -0.020 0.000 0.324 610 H C 0.425 175.673 175.328 -0.133 0.000 1.015 610 H CA 1.288 57.171 56.048 -0.276 0.000 1.429 610 H CB 0.471 29.941 29.762 -0.487 0.000 1.429 610 H HN 0.174 nan 8.280 nan 0.000 0.585 611 K N 3.434 123.453 120.400 -0.635 0.000 3.069 611 K HA -0.266 4.042 4.320 -0.020 0.000 0.267 611 K C 0.225 176.739 176.600 -0.144 0.000 1.082 611 K CA 1.234 57.290 56.287 -0.384 0.000 0.782 611 K CB -1.275 30.988 32.500 -0.396 0.000 1.230 611 K HN 0.953 nan 8.250 nan 0.000 0.488 612 D N -1.207 119.153 120.400 -0.066 0.000 2.911 612 D HA -0.228 4.400 4.640 -0.020 0.000 0.227 612 D C 1.025 177.320 176.300 -0.008 0.000 1.164 612 D CA 1.368 55.361 54.000 -0.012 0.000 0.782 612 D CB -1.308 39.485 40.800 -0.011 0.000 1.094 612 D HN 0.604 nan 8.370 nan 0.000 0.425 613 C N -1.156 118.138 119.300 -0.010 0.000 2.500 613 C HA 0.211 4.659 4.460 -0.020 0.000 0.273 613 C C 1.509 176.511 174.990 0.020 0.000 1.428 613 C CA 0.351 59.371 59.018 0.004 0.000 1.766 613 C CB -0.224 27.522 27.740 0.009 0.000 1.817 613 C HN 0.470 nan 8.230 nan 0.000 0.543 614 R N 0.074 120.592 120.500 0.030 0.000 3.989 614 R HA -0.117 4.211 4.340 -0.020 0.000 0.377 614 R C 0.330 176.654 176.300 0.039 0.000 1.158 614 R CA 1.145 57.266 56.100 0.035 0.000 1.035 614 R CB -2.790 27.526 30.300 0.026 0.000 1.557 614 R HN 0.854 nan 8.270 nan 0.000 0.551 615 G N -0.785 108.042 108.800 0.044 0.000 2.537 615 G HA2 0.772 4.720 3.960 -0.020 0.000 0.308 615 G HA3 0.772 4.720 3.960 -0.020 0.000 0.308 615 G C -1.026 173.907 174.900 0.054 0.000 1.237 615 G CA -0.098 45.029 45.100 0.046 0.000 0.968 615 G HN 0.348 nan 8.290 nan 0.000 0.481 616 A N 0.210 123.062 122.820 0.053 0.000 2.289 616 A HA 0.626 4.934 4.320 -0.020 0.000 0.298 616 A C 0.089 177.701 177.584 0.047 0.000 1.208 616 A CA -0.465 51.604 52.037 0.054 0.000 0.845 616 A CB 0.658 19.690 19.000 0.054 0.000 1.125 616 A HN 0.636 nan 8.150 nan 0.000 0.517 617 E N 3.153 123.372 120.200 0.031 0.000 2.130 617 E HA 0.393 4.731 4.350 -0.020 0.000 0.284 617 E C -0.952 175.658 176.600 0.017 0.000 1.018 617 E CA -0.442 55.964 56.400 0.010 0.000 0.817 617 E CB 0.440 30.110 29.700 -0.050 0.000 1.078 617 E HN 0.508 nan 8.360 nan 0.000 0.396 618 I N 7.029 127.628 120.570 0.048 0.000 2.362 618 I HA 0.305 4.464 4.170 -0.020 0.000 0.289 618 I C -2.001 174.159 176.117 0.073 0.000 0.994 618 I CA -2.614 58.724 61.300 0.063 0.000 1.158 618 I CB 0.869 38.928 38.000 0.099 0.000 1.315 618 I HN 0.500 nan 8.210 nan 0.000 0.451 619 P HA 0.355 nan 4.420 nan 0.000 0.275 619 P C -1.000 176.333 177.300 0.056 0.000 1.227 619 P CA -0.013 63.046 63.100 -0.068 0.000 0.781 619 P CB 0.613 32.255 31.700 -0.096 0.000 0.906 620 F N 0.091 120.061 119.950 0.034 0.000 2.561 620 F HA 0.559 5.075 4.527 -0.020 0.000 0.321 620 F C -0.490 175.381 175.800 0.118 0.000 1.065 620 F CA -1.846 56.212 58.000 0.098 0.000 0.934 620 F CB 0.420 39.505 39.000 0.142 0.000 1.215 620 F HN -0.015 nan 8.300 nan 0.000 0.471 621 V N 3.249 123.423 119.914 0.433 0.000 2.540 621 V HA 0.076 4.184 4.120 -0.020 0.000 0.297 621 V C -1.311 175.070 176.094 0.479 0.000 1.024 621 V CA -0.832 61.680 62.300 0.354 0.000 1.105 621 V CB 0.448 32.513 31.823 0.403 0.000 0.938 621 V HN 0.752 nan 8.190 nan 0.000 0.482 622 P HA 0.043 nan 4.420 nan 0.000 0.245 622 P C -0.264 177.290 177.300 0.424 0.000 1.212 622 P CA 0.633 63.911 63.100 0.298 0.000 0.774 622 P CB 0.194 31.941 31.700 0.077 0.000 0.999 623 D N -1.568 119.078 120.400 0.411 0.000 2.921 623 D HA 0.134 4.762 4.640 -0.020 0.000 0.329 623 D C -0.424 176.059 176.300 0.304 0.000 1.293 623 D CA -0.963 53.245 54.000 0.346 0.000 0.964 623 D CB -0.080 40.857 40.800 0.228 0.000 1.435 623 D HN -0.349 nan 8.370 nan 0.000 0.548 624 I N 1.001 121.661 120.570 0.151 0.000 2.587 624 I HA 0.385 4.544 4.170 -0.020 0.000 0.284 624 I C 0.832 176.763 176.117 -0.310 0.000 1.134 624 I CA -0.525 60.726 61.300 -0.082 0.000 1.410 624 I CB -0.459 37.503 38.000 -0.065 0.000 1.392 624 I HN 0.581 nan 8.210 nan 0.000 0.545 625 A N 6.074 128.446 122.820 -0.745 0.000 2.454 625 A HA 0.348 4.656 4.320 -0.020 0.000 0.260 625 A C 0.737 177.909 177.584 -0.686 0.000 1.106 625 A CA -0.237 51.501 52.037 -0.499 0.000 0.780 625 A CB -0.002 18.791 19.000 -0.346 0.000 1.044 625 A HN 0.747 nan 8.150 nan 0.000 0.498 626 S N 1.886 116.909 115.700 -1.128 0.000 2.579 626 S HA 0.068 4.527 4.470 -0.020 0.000 0.275 626 S C 0.728 174.986 174.600 -0.569 0.000 1.345 626 S CA -0.393 57.279 58.200 -0.881 0.000 1.031 626 S CB 0.605 63.164 63.200 -1.068 0.000 0.892 626 S HN 0.749 nan 8.310 nan 0.000 0.529 627 D N 2.028 122.245 120.400 -0.305 0.000 2.149 627 D HA -0.159 4.470 4.640 -0.020 0.000 0.194 627 D C 1.489 177.746 176.300 -0.072 0.000 1.001 627 D CA 1.499 55.414 54.000 -0.142 0.000 0.849 627 D CB -0.324 40.422 40.800 -0.090 0.000 0.939 627 D HN 0.747 nan 8.370 nan 0.000 0.449 628 D N -0.420 119.935 120.400 -0.075 0.000 2.363 628 D HA -0.132 4.496 4.640 -0.020 0.000 0.226 628 D C 1.551 177.980 176.300 0.215 0.000 1.020 628 D CA 0.041 54.072 54.000 0.052 0.000 0.892 628 D CB -0.601 40.231 40.800 0.054 0.000 0.900 628 D HN 0.108 nan 8.370 nan 0.000 0.531 629 F N 0.986 120.931 119.950 -0.010 0.000 2.293 629 F HA 0.221 4.736 4.527 -0.020 0.000 0.300 629 F C 1.322 177.127 175.800 0.010 0.000 1.086 629 F CA -0.450 57.548 58.000 -0.002 0.000 1.375 629 F CB -0.552 38.443 39.000 -0.008 0.000 1.045 629 F HN 0.032 nan 8.300 nan 0.000 0.516 630 I N 0.181 120.873 120.570 0.203 0.000 2.396 630 I HA 0.060 4.218 4.170 -0.020 0.000 0.292 630 I C 1.186 177.355 176.117 0.087 0.000 0.999 630 I CA -0.051 61.325 61.300 0.127 0.000 1.310 630 I CB 1.173 39.245 38.000 0.119 0.000 1.404 630 I HN -0.069 nan 8.210 nan 0.000 0.496 631 K N 4.297 124.733 120.400 0.061 0.000 2.108 631 K HA 0.109 4.417 4.320 -0.020 0.000 0.204 631 K C -0.164 176.458 176.600 0.037 0.000 1.036 631 K CA 0.428 56.741 56.287 0.043 0.000 0.965 631 K CB 0.290 32.806 32.500 0.027 0.000 0.804 631 K HN 0.595 nan 8.250 nan 0.000 0.454 632 D N 0.528 120.948 120.400 0.035 0.000 2.252 632 D HA 0.194 4.822 4.640 -0.020 0.000 0.245 632 D C -0.769 175.555 176.300 0.040 0.000 1.009 632 D CA -0.249 53.770 54.000 0.031 0.000 0.870 632 D CB 2.114 42.927 40.800 0.022 0.000 1.251 632 D HN 0.034 nan 8.370 nan 0.000 0.460 633 S N -0.045 115.678 115.700 0.038 0.000 2.584 633 S HA 0.092 4.550 4.470 -0.020 0.000 0.270 633 S C 0.751 175.381 174.600 0.050 0.000 1.346 633 S CA -0.253 57.973 58.200 0.044 0.000 1.018 633 S CB 0.895 64.117 63.200 0.036 0.000 0.899 633 S HN 0.542 nan 8.310 nan 0.000 0.542 634 S N -0.257 115.480 115.700 0.061 0.000 3.682 634 S HA -0.172 4.286 4.470 -0.020 0.000 0.354 634 S C -0.220 174.438 174.600 0.096 0.000 1.034 634 S CA 0.404 58.649 58.200 0.074 0.000 1.084 634 S CB -1.736 61.498 63.200 0.058 0.000 0.903 634 S HN 0.763 nan 8.310 nan 0.000 0.470 635 C N 1.142 120.509 119.300 0.111 0.000 2.994 635 C HA 0.921 5.369 4.460 -0.020 0.000 0.304 635 C C -0.353 174.759 174.990 0.203 0.000 1.273 635 C CA -0.893 58.192 59.018 0.111 0.000 1.537 635 C CB 1.489 29.250 27.740 0.035 0.000 2.001 635 C HN 0.718 nan 8.230 nan 0.000 0.471 636 F N 0.901 120.888 119.950 0.063 0.000 2.588 636 F HA 0.887 5.402 4.527 -0.020 0.000 0.314 636 F C -1.383 174.479 175.800 0.103 0.000 1.069 636 F CA -1.282 56.766 58.000 0.080 0.000 0.931 636 F CB 1.066 40.104 39.000 0.064 0.000 1.260 636 F HN 0.381 nan 8.300 nan 0.000 0.465 637 L N 5.527 126.904 121.223 0.257 0.000 2.372 637 L HA 0.647 4.975 4.340 -0.020 0.000 0.273 637 L C -2.703 174.393 176.870 0.377 0.000 0.989 637 L CA -2.566 52.395 54.840 0.202 0.000 0.841 637 L CB 1.661 43.851 42.059 0.217 0.000 1.225 637 L HN 0.464 nan 8.230 nan 0.000 0.414 638 P HA 0.275 nan 4.420 nan 0.000 0.275 638 P C -1.790 175.768 177.300 0.429 0.000 1.228 638 P CA 0.126 63.426 63.100 0.334 0.000 0.786 638 P CB 0.765 32.647 31.700 0.303 0.000 0.927 639 Y N -0.663 119.774 120.300 0.229 0.000 2.609 639 Y HA 0.548 5.086 4.550 -0.020 0.000 0.336 639 Y C -1.638 174.407 175.900 0.241 0.000 1.129 639 Y CA -1.558 56.722 58.100 0.299 0.000 1.040 639 Y CB 1.074 39.686 38.460 0.253 0.000 1.310 639 Y HN 0.444 nan 8.280 nan 0.000 0.460 640 W N 3.918 125.401 121.300 0.305 0.000 2.361 640 W HA 0.440 5.088 4.660 -0.020 0.000 0.309 640 W C -1.140 175.470 176.519 0.151 0.000 1.122 640 W CA -0.485 56.919 57.345 0.098 0.000 1.208 640 W CB 1.742 31.376 29.460 0.290 0.000 1.246 640 W HN 0.913 nan 8.180 nan 0.000 0.490 641 E N 4.539 124.353 120.200 -0.643 0.000 2.070 641 E HA 0.012 4.350 4.350 -0.020 0.000 0.261 641 E C 0.526 176.581 176.600 -0.907 0.000 0.926 641 E CA -0.120 55.959 56.400 -0.534 0.000 0.760 641 E CB 0.464 29.940 29.700 -0.373 0.000 1.133 641 E HN 0.564 nan 8.360 nan 0.000 0.420 642 N N 3.289 121.612 118.700 -0.628 0.000 2.309 642 N HA -0.189 4.540 4.740 -0.020 0.000 0.182 642 N C 1.460 176.856 175.510 -0.190 0.000 1.018 642 N CA 1.482 54.321 53.050 -0.351 0.000 0.876 642 N CB 0.075 38.655 38.487 0.155 0.000 0.972 642 N HN 0.556 nan 8.380 nan 0.000 0.434 643 N N -0.548 118.054 118.700 -0.163 0.000 2.512 643 N HA -0.069 4.659 4.740 -0.020 0.000 0.183 643 N C 0.631 176.067 175.510 -0.123 0.000 1.073 643 N CA 1.362 54.354 53.050 -0.097 0.000 0.911 643 N CB -0.368 38.081 38.487 -0.064 0.000 0.964 643 N HN 0.237 nan 8.380 nan 0.000 0.447 644 S N -2.972 112.604 115.700 -0.208 0.000 2.733 644 S HA 0.150 4.609 4.470 -0.020 0.000 0.247 644 S C -0.061 174.399 174.600 -0.233 0.000 1.043 644 S CA -0.034 58.053 58.200 -0.188 0.000 1.066 644 S CB -0.563 62.528 63.200 -0.182 0.000 1.045 644 S HN 0.128 nan 8.310 nan 0.000 0.586 645 T N 1.075 115.423 114.554 -0.343 0.000 3.886 645 T HA -0.145 4.193 4.350 -0.020 0.000 0.371 645 T C -0.288 174.149 174.700 -0.438 0.000 0.760 645 T CA 1.051 62.952 62.100 -0.333 0.000 1.966 645 T CB -2.311 66.552 68.868 -0.008 0.000 1.793 645 T HN 0.757 nan 8.240 nan 0.000 0.798 646 S N -0.104 115.112 115.700 -0.807 0.000 2.549 646 S HA 0.761 5.219 4.470 -0.020 0.000 0.280 646 S C -0.303 173.935 174.600 -0.603 0.000 1.109 646 S CA -1.040 56.853 58.200 -0.513 0.000 0.905 646 S CB 1.141 64.125 63.200 -0.360 0.000 1.081 646 S HN 0.444 nan 8.310 nan 0.000 0.477 647 L N 4.279 125.333 121.223 -0.282 0.000 2.326 647 L HA 0.539 4.868 4.340 -0.020 0.000 0.278 647 L C 0.319 176.985 176.870 -0.340 0.000 1.092 647 L CA -0.532 54.149 54.840 -0.266 0.000 0.810 647 L CB 0.858 42.804 42.059 -0.187 0.000 1.153 647 L HN 0.538 nan 8.230 nan 0.000 0.439 648 K N 2.251 122.332 120.400 -0.531 0.000 2.258 648 K HA 0.824 5.132 4.320 -0.020 0.000 0.236 648 K C -0.866 175.433 176.600 -0.502 0.000 1.008 648 K CA -0.818 55.081 56.287 -0.647 0.000 0.869 648 K CB 2.127 33.952 32.500 -1.124 0.000 1.171 648 K HN 0.561 nan 8.250 nan 0.000 0.447 649 A N 1.525 124.196 122.820 -0.249 0.000 2.335 649 A HA 0.394 4.702 4.320 -0.020 0.000 0.304 649 A C -1.150 176.580 177.584 0.243 0.000 1.118 649 A CA -0.698 51.385 52.037 0.076 0.000 0.757 649 A CB 0.666 19.691 19.000 0.042 0.000 1.188 649 A HN 0.509 nan 8.150 nan 0.000 0.460 650 L N 4.003 125.505 121.223 0.465 0.000 2.369 650 L HA 0.506 4.834 4.340 -0.020 0.000 0.279 650 L C -0.666 176.364 176.870 0.267 0.000 1.108 650 L CA 0.368 55.423 54.840 0.358 0.000 0.852 650 L CB 0.737 42.971 42.059 0.291 0.000 1.169 650 L HN 0.396 nan 8.230 nan 0.000 0.452 651 V N 5.787 125.816 119.914 0.191 0.000 2.417 651 V HA 0.374 4.483 4.120 -0.020 0.000 0.291 651 V C 0.032 176.199 176.094 0.121 0.000 1.024 651 V CA -0.841 61.561 62.300 0.171 0.000 0.861 651 V CB 1.454 33.345 31.823 0.114 0.000 0.985 651 V HN 0.687 nan 8.190 nan 0.000 0.436 652 K N 5.016 125.488 120.400 0.120 0.000 2.264 652 K HA 0.396 4.704 4.320 -0.020 0.000 0.277 652 K C 0.106 176.752 176.600 0.077 0.000 1.067 652 K CA -0.510 55.827 56.287 0.083 0.000 0.900 652 K CB 0.547 33.092 32.500 0.074 0.000 1.124 652 K HN 0.596 nan 8.250 nan 0.000 0.469 653 K N 3.659 124.094 120.400 0.059 0.000 2.187 653 K HA 0.039 4.347 4.320 -0.020 0.000 0.247 653 K C -1.847 174.780 176.600 0.045 0.000 1.019 653 K CA -1.605 54.712 56.287 0.050 0.000 0.893 653 K CB 0.281 32.802 32.500 0.036 0.000 1.025 653 K HN 0.323 nan 8.250 nan 0.000 0.500 654 P HA -0.193 nan 4.420 nan 0.000 0.217 654 P C 0.506 177.823 177.300 0.028 0.000 1.148 654 P CA 1.393 64.514 63.100 0.034 0.000 0.828 654 P CB 0.009 31.727 31.700 0.030 0.000 0.783 655 N N -1.059 117.656 118.700 0.025 0.000 2.521 655 N HA 0.013 4.741 4.740 -0.020 0.000 0.188 655 N C 1.277 176.800 175.510 0.021 0.000 1.146 655 N CA 1.076 54.138 53.050 0.020 0.000 0.893 655 N CB -1.049 37.448 38.487 0.017 0.000 0.975 655 N HN 0.211 nan 8.380 nan 0.000 0.451 656 G N -0.937 107.879 108.800 0.027 0.000 2.195 656 G HA2 -0.252 3.696 3.960 -0.020 0.000 0.246 656 G HA3 -0.252 3.696 3.960 -0.020 0.000 0.246 656 G C -0.296 174.620 174.900 0.027 0.000 0.984 656 G CA 0.145 45.261 45.100 0.027 0.000 0.633 656 G HN 0.421 nan 8.290 nan 0.000 0.525 657 E N 0.240 120.455 120.200 0.025 0.000 2.319 657 E HA 0.573 4.912 4.350 -0.020 0.000 0.268 657 E C 0.727 177.345 176.600 0.030 0.000 1.050 657 E CA -0.449 55.965 56.400 0.023 0.000 0.878 657 E CB 1.138 30.849 29.700 0.018 0.000 1.066 657 E HN 0.408 nan 8.360 nan 0.000 0.406 658 L N 1.429 122.669 121.223 0.028 0.000 2.334 658 L HA 0.486 4.814 4.340 -0.020 0.000 0.277 658 L C 0.127 177.017 176.870 0.035 0.000 1.075 658 L CA -0.750 54.112 54.840 0.036 0.000 0.804 658 L CB 1.325 43.400 42.059 0.028 0.000 1.174 658 L HN 0.131 nan 8.230 nan 0.000 0.438 659 V N 3.756 123.698 119.914 0.048 0.000 3.049 659 V HA 0.517 4.625 4.120 -0.020 0.000 0.309 659 V C -1.015 175.119 176.094 0.068 0.000 1.148 659 V CA -0.621 61.705 62.300 0.043 0.000 0.990 659 V CB 2.854 34.694 31.823 0.028 0.000 1.039 659 V HN 0.758 nan 8.190 nan 0.000 0.430 660 R N 5.065 125.605 120.500 0.066 0.000 2.387 660 R HA 0.763 5.091 4.340 -0.020 0.000 0.314 660 R C -1.212 175.110 176.300 0.036 0.000 0.958 660 R CA -0.446 55.714 56.100 0.100 0.000 0.846 660 R CB 1.627 32.017 30.300 0.150 0.000 1.147 660 R HN 0.594 nan 8.270 nan 0.000 0.447 661 L N 1.010 122.235 121.223 0.003 0.000 2.323 661 L HA 0.535 4.863 4.340 -0.020 0.000 0.265 661 L C -0.027 176.775 176.870 -0.113 0.000 1.012 661 L CA -1.068 53.739 54.840 -0.055 0.000 0.820 661 L CB 2.407 44.423 42.059 -0.072 0.000 1.334 661 L HN 0.509 nan 8.230 nan 0.000 0.427 662 T N 1.699 116.182 114.554 -0.119 0.000 2.780 662 T HA 0.238 4.576 4.350 -0.020 0.000 0.294 662 T C 0.489 175.099 174.700 -0.151 0.000 0.949 662 T CA -0.180 61.830 62.100 -0.150 0.000 1.074 662 T CB 1.607 70.401 68.868 -0.124 0.000 0.910 662 T HN 0.371 nan 8.240 nan 0.000 0.501 663 L N 3.411 124.531 121.223 -0.171 0.000 2.362 663 L HA 0.679 5.008 4.340 -0.020 0.000 0.204 663 L C 0.564 177.366 176.870 -0.114 0.000 1.060 663 L CA 0.810 55.559 54.840 -0.151 0.000 0.827 663 L CB -0.008 41.967 42.059 -0.140 0.000 1.027 663 L HN 0.707 nan 8.230 nan 0.000 0.474 664 A N -1.200 121.552 122.820 -0.113 0.000 2.488 664 A HA 0.695 5.003 4.320 -0.020 0.000 0.298 664 A C -0.710 176.823 177.584 -0.084 0.000 1.044 664 A CA 0.165 52.157 52.037 -0.076 0.000 0.693 664 A CB 0.899 19.874 19.000 -0.042 0.000 1.272 664 A HN 0.223 nan 8.150 nan 0.000 0.402 665 T N -0.050 114.468 114.554 -0.061 0.000 2.896 665 T HA 0.720 5.059 4.350 -0.020 0.000 0.297 665 T C 0.036 174.716 174.700 -0.033 0.000 1.108 665 T CA -0.724 61.337 62.100 -0.065 0.000 1.004 665 T CB 0.728 69.554 68.868 -0.069 0.000 1.159 665 T HN 0.562 nan 8.240 nan 0.000 0.499 666 L N 0.000 121.205 121.223 -0.030 0.000 2.949 666 L HA 0.000 4.328 4.340 -0.020 0.000 0.249 666 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 666 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 666 L HN 0.000 nan 8.230 nan 0.000 0.502