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 1lwd_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADQRIKVAKP VVEMDGDEMT RIIWQFIKEK LILPHVDVQL KYFDLGLPNR DATA SEQUENCE DQTNDQVTID SALATQKYSV AVKCATITPD EARVEEFKLK KMWKSPNGTI DATA SEQUENCE RNILGGTVFR EPIICKNIPR LVPGWTKPIT IGRHAHGDQY KATDFVVDRA DATA SEQUENCE GTFKIVFTPK DGSSAKQWEV YNFPAGGVGM GMYNTDESIS GFAHSCFQYA DATA SEQUENCE IQKKWPLYMS TKNTILKAYD GRFKDIFQEI FEKHYKTDFD KYKIWYEHRL DATA SEQUENCE IDDMVAQVLK SSGGFVWACK NYDGDVQSDI LAQGFGSLGL MTSVLVCPDG DATA SEQUENCE KTIEAEAAHG TVTRHYREHQ KGRPTSTNPI ASIFAWTRGL EHRGKLDGNQ DATA SEQUENCE DLIRFAQTLE KVCVETVESG AMTKDLAGCI HGLSNVKLNE HFLNTSDFLD DATA SEQUENCE TIKSNLDRAL GRQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.544 177.584 -0.067 0.000 1.274 1 A CA 0.000 51.986 52.037 -0.085 0.000 0.836 1 A CB 0.000 18.898 19.000 -0.169 0.000 0.831 2 D N -2.554 117.796 120.400 -0.083 0.000 4.243 2 D HA 0.443 5.082 4.640 -0.002 0.000 0.333 2 D C -0.766 175.490 176.300 -0.073 0.000 1.611 2 D CA -0.111 53.853 54.000 -0.060 0.000 0.979 2 D CB 0.393 41.171 40.800 -0.036 0.000 1.457 2 D HN 0.572 nan 8.370 nan 0.000 0.646 3 Q N 0.733 120.499 119.800 -0.056 0.000 2.373 3 Q HA 0.397 4.736 4.340 -0.002 0.000 0.255 3 Q C -0.735 175.218 176.000 -0.078 0.000 0.980 3 Q CA 0.389 56.156 55.803 -0.060 0.000 0.882 3 Q CB 0.757 29.469 28.738 -0.043 0.000 1.249 3 Q HN 0.226 nan 8.270 nan 0.000 0.438 4 R N 2.886 123.331 120.500 -0.092 0.000 2.486 4 R HA 0.421 4.759 4.340 -0.002 0.000 0.286 4 R C -0.307 175.931 176.300 -0.104 0.000 0.999 4 R CA -0.685 55.344 56.100 -0.119 0.000 0.993 4 R CB 0.809 31.032 30.300 -0.128 0.000 1.084 4 R HN 0.626 nan 8.270 nan 0.000 0.487 5 I N 3.073 123.562 120.570 -0.135 0.000 2.668 5 I HA -0.050 4.119 4.170 -0.002 0.000 0.285 5 I C 0.346 176.409 176.117 -0.089 0.000 1.168 5 I CA 0.510 61.744 61.300 -0.111 0.000 1.424 5 I CB 0.201 38.111 38.000 -0.151 0.000 1.377 5 I HN 0.308 nan 8.210 nan 0.000 0.560 6 K N 5.905 126.270 120.400 -0.057 0.000 2.234 6 K HA 0.456 4.775 4.320 -0.002 0.000 0.282 6 K C -0.887 175.695 176.600 -0.030 0.000 1.039 6 K CA -0.541 55.721 56.287 -0.042 0.000 0.928 6 K CB 1.468 33.950 32.500 -0.031 0.000 1.039 6 K HN 0.322 nan 8.250 nan 0.000 0.470 7 V N 2.682 122.582 119.914 -0.024 0.000 2.384 7 V HA 0.172 4.290 4.120 -0.002 0.000 0.287 7 V C 0.874 176.966 176.094 -0.004 0.000 1.020 7 V CA -0.448 61.846 62.300 -0.009 0.000 0.850 7 V CB 1.199 33.023 31.823 0.002 0.000 0.987 7 V HN 0.993 nan 8.190 nan 0.000 0.436 8 A N 4.741 127.562 122.820 0.001 0.000 1.968 8 A HA 0.087 4.406 4.320 -0.002 0.000 0.217 8 A C 1.098 178.690 177.584 0.013 0.000 1.169 8 A CA 1.154 53.194 52.037 0.006 0.000 0.638 8 A CB 0.033 19.038 19.000 0.008 0.000 0.812 8 A HN 0.594 nan 8.150 nan 0.000 0.446 9 K N -0.165 120.246 120.400 0.019 0.000 2.267 9 K HA 0.465 4.784 4.320 -0.002 0.000 0.246 9 K C -2.959 173.642 176.600 0.002 0.000 0.954 9 K CA -2.603 53.702 56.287 0.030 0.000 0.824 9 K CB 1.423 33.962 32.500 0.065 0.000 1.167 9 K HN 0.072 nan 8.250 nan 0.000 0.431 10 P HA 0.232 nan 4.420 nan 0.000 0.274 10 P C -0.583 176.685 177.300 -0.053 0.000 1.256 10 P CA -0.465 62.555 63.100 -0.133 0.000 0.795 10 P CB 0.770 32.229 31.700 -0.402 0.000 1.038 11 V N 0.882 120.788 119.914 -0.014 0.000 2.638 11 V HA 0.163 4.282 4.120 -0.002 0.000 0.306 11 V C 0.254 176.391 176.094 0.072 0.000 1.052 11 V CA -0.902 61.433 62.300 0.059 0.000 0.885 11 V CB 2.187 34.068 31.823 0.096 0.000 0.999 11 V HN 0.250 nan 8.190 nan 0.000 0.424 12 V N 3.984 123.964 119.914 0.109 0.000 2.555 12 V HA 0.265 4.383 4.120 -0.002 0.000 0.286 12 V C 0.304 176.469 176.094 0.119 0.000 1.044 12 V CA -0.035 62.367 62.300 0.171 0.000 1.026 12 V CB 1.251 33.175 31.823 0.168 0.000 0.981 12 V HN 0.929 nan 8.190 nan 0.000 0.480 13 E N 5.121 125.438 120.200 0.196 0.000 2.165 13 E HA 0.502 4.851 4.350 -0.002 0.000 0.266 13 E C -1.141 175.524 176.600 0.109 0.000 0.889 13 E CA -0.710 55.800 56.400 0.182 0.000 0.756 13 E CB 1.309 31.237 29.700 0.381 0.000 1.131 13 E HN 0.651 nan 8.360 nan 0.000 0.411 14 M N 3.793 123.382 119.600 -0.019 0.000 2.047 14 M HA 0.226 4.705 4.480 -0.002 0.000 0.342 14 M C -0.483 175.601 176.300 -0.360 0.000 1.058 14 M CA -0.733 54.459 55.300 -0.181 0.000 0.991 14 M CB 1.140 33.613 32.600 -0.212 0.000 1.474 14 M HN 0.335 nan 8.290 nan 0.000 0.419 15 D N 1.950 122.143 120.400 -0.346 0.000 2.362 15 D HA 0.456 5.095 4.640 -0.002 0.000 0.242 15 D C 0.137 176.203 176.300 -0.390 0.000 1.132 15 D CA 0.476 54.264 54.000 -0.353 0.000 0.907 15 D CB 1.402 42.170 40.800 -0.053 0.000 1.195 15 D HN 0.709 nan 8.370 nan 0.000 0.429 16 G N 1.397 109.943 108.800 -0.423 0.000 3.211 16 G HA2 0.344 4.303 3.960 -0.002 0.000 0.167 16 G HA3 0.344 4.303 3.960 -0.002 0.000 0.167 16 G C -0.732 174.046 174.900 -0.203 0.000 1.212 16 G CA -0.393 44.514 45.100 -0.322 0.000 0.928 16 G HN 0.472 nan 8.290 nan 0.000 0.607 17 D N -0.224 120.057 120.400 -0.197 0.000 2.374 17 D HA 0.378 5.016 4.640 -0.002 0.000 0.239 17 D C 0.242 176.390 176.300 -0.253 0.000 0.991 17 D CA -0.199 53.691 54.000 -0.183 0.000 0.960 17 D CB 2.119 42.818 40.800 -0.169 0.000 1.284 17 D HN 0.594 nan 8.370 nan 0.000 0.512 18 E N -0.437 119.492 120.200 -0.451 0.000 3.521 18 E HA -0.354 3.994 4.350 -0.002 0.000 0.371 18 E C 1.096 177.337 176.600 -0.600 0.000 1.564 18 E CA 1.061 56.846 56.400 -1.026 0.000 1.834 18 E CB -0.690 28.606 29.700 -0.675 0.000 1.742 18 E HN 0.341 nan 8.360 nan 0.000 0.445 19 M N 1.136 120.596 119.600 -0.234 0.000 2.149 19 M HA -0.131 4.348 4.480 -0.002 0.000 0.261 19 M C 2.353 178.656 176.300 0.005 0.000 1.064 19 M CA 2.845 58.172 55.300 0.044 0.000 1.102 19 M CB -0.602 32.101 32.600 0.172 0.000 1.369 19 M HN 0.600 nan 8.290 nan 0.000 0.408 20 T N -2.033 112.528 114.554 0.011 0.000 2.788 20 T HA -0.183 4.166 4.350 -0.002 0.000 0.268 20 T C 1.986 176.732 174.700 0.076 0.000 1.044 20 T CA 1.483 63.636 62.100 0.087 0.000 1.139 20 T CB -0.613 68.297 68.868 0.069 0.000 0.867 20 T HN 0.495 nan 8.240 nan 0.000 0.454 21 R N 0.621 121.101 120.500 -0.034 0.000 2.081 21 R HA -0.054 4.285 4.340 -0.002 0.000 0.235 21 R C 2.227 178.549 176.300 0.037 0.000 1.131 21 R CA 1.214 57.313 56.100 -0.003 0.000 0.960 21 R CB -0.317 29.943 30.300 -0.067 0.000 0.856 21 R HN 0.314 nan 8.270 nan 0.000 0.436 22 I N 1.894 122.400 120.570 -0.106 0.000 2.179 22 I HA -0.273 3.896 4.170 -0.002 0.000 0.242 22 I C 2.489 178.258 176.117 -0.580 0.000 1.088 22 I CA 1.354 62.437 61.300 -0.362 0.000 1.357 22 I CB -1.044 36.627 38.000 -0.548 0.000 1.051 22 I HN 0.338 nan 8.210 nan 0.000 0.409 23 I N -2.557 117.850 120.570 -0.272 0.000 2.676 23 I HA -0.218 3.951 4.170 -0.002 0.000 0.259 23 I C 2.591 178.809 176.117 0.168 0.000 1.194 23 I CA 0.947 62.202 61.300 -0.075 0.000 1.473 23 I CB -0.718 37.390 38.000 0.181 0.000 1.096 23 I HN 0.300 nan 8.210 nan 0.000 0.443 24 W N 2.463 123.784 121.300 0.036 0.000 2.355 24 W HA -0.269 4.390 4.660 -0.002 0.000 0.309 24 W C 2.441 179.050 176.519 0.150 0.000 1.206 24 W CA 2.052 59.505 57.345 0.181 0.000 1.284 24 W CB -0.135 29.442 29.460 0.196 0.000 1.145 24 W HN 0.310 nan 8.180 nan 0.000 0.502 25 Q N 0.262 120.207 119.800 0.242 0.000 2.079 25 Q HA -0.182 4.156 4.340 -0.002 0.000 0.200 25 Q C 2.059 178.159 176.000 0.168 0.000 0.974 25 Q CA 1.912 57.806 55.803 0.150 0.000 0.840 25 Q CB -1.151 27.668 28.738 0.134 0.000 0.898 25 Q HN 0.150 nan 8.270 nan 0.000 0.430 26 F N 0.164 120.152 119.950 0.062 0.000 2.095 26 F HA -0.164 4.362 4.527 -0.002 0.000 0.298 26 F C 2.137 177.903 175.800 -0.057 0.000 1.104 26 F CA 0.729 58.744 58.000 0.025 0.000 1.232 26 F CB -0.986 38.058 39.000 0.073 0.000 0.987 26 F HN 0.121 nan 8.300 nan 0.000 0.475 27 I N -0.277 120.355 120.570 0.104 0.000 2.163 27 I HA -0.332 3.837 4.170 -0.002 0.000 0.243 27 I C 2.578 178.473 176.117 -0.370 0.000 1.085 27 I CA 1.433 62.652 61.300 -0.134 0.000 1.347 27 I CB -0.486 37.385 38.000 -0.215 0.000 1.044 27 I HN 0.089 nan 8.210 nan 0.000 0.408 28 K N 1.053 121.163 120.400 -0.483 0.000 2.032 28 K HA -0.218 4.101 4.320 -0.002 0.000 0.209 28 K C 1.967 178.393 176.600 -0.289 0.000 1.048 28 K CA 1.807 57.744 56.287 -0.584 0.000 0.927 28 K CB 0.002 32.251 32.500 -0.419 0.000 0.712 28 K HN 0.381 nan 8.250 nan 0.000 0.441 29 E N -0.100 120.026 120.200 -0.124 0.000 2.152 29 E HA -0.132 4.217 4.350 -0.002 0.000 0.192 29 E C 1.902 178.469 176.600 -0.055 0.000 0.983 29 E CA 0.962 57.327 56.400 -0.059 0.000 0.818 29 E CB 0.174 29.885 29.700 0.017 0.000 0.758 29 E HN 0.267 nan 8.360 nan 0.000 0.467 30 K N 0.103 120.476 120.400 -0.046 0.000 2.202 30 K HA 0.115 4.434 4.320 -0.002 0.000 0.201 30 K C 1.910 178.507 176.600 -0.006 0.000 1.051 30 K CA 0.518 56.786 56.287 -0.032 0.000 0.977 30 K CB 0.413 32.892 32.500 -0.035 0.000 0.792 30 K HN 0.051 nan 8.250 nan 0.000 0.469 31 L N -0.026 121.171 121.223 -0.042 0.000 2.577 31 L HA 0.126 4.465 4.340 -0.002 0.000 0.225 31 L C 1.692 178.610 176.870 0.081 0.000 1.053 31 L CA -0.048 54.800 54.840 0.013 0.000 0.866 31 L CB 0.096 42.116 42.059 -0.066 0.000 1.132 31 L HN 0.031 nan 8.230 nan 0.000 0.486 32 I N 0.048 120.549 120.570 -0.115 0.000 2.834 32 I HA -0.065 4.103 4.170 -0.002 0.000 0.239 32 I C 2.401 178.436 176.117 -0.137 0.000 1.073 32 I CA 0.988 62.200 61.300 -0.145 0.000 1.459 32 I CB -0.960 36.741 38.000 -0.499 0.000 1.288 32 I HN 0.109 nan 8.210 nan 0.000 0.455 33 L N 1.067 122.182 121.223 -0.181 0.000 2.081 33 L HA -0.183 4.156 4.340 -0.002 0.000 0.212 33 L C -0.305 176.488 176.870 -0.129 0.000 1.080 33 L CA 1.788 56.544 54.840 -0.139 0.000 0.754 33 L CB -2.036 39.949 42.059 -0.124 0.000 0.893 33 L HN 0.198 nan 8.230 nan 0.000 0.433 34 P HA -0.115 nan 4.420 nan 0.000 0.221 34 P C 0.838 177.930 177.300 -0.347 0.000 1.150 34 P CA 1.459 64.436 63.100 -0.204 0.000 0.800 34 P CB 0.080 31.666 31.700 -0.190 0.000 0.787 35 H N -2.947 115.997 119.070 -0.209 0.000 2.750 35 H HA 0.240 4.795 4.556 -0.002 0.000 0.263 35 H C -0.013 175.029 175.328 -0.477 0.000 0.964 35 H CA 0.091 55.932 56.048 -0.343 0.000 1.205 35 H CB 0.572 30.051 29.762 -0.471 0.000 1.454 35 H HN -0.147 nan 8.280 nan 0.000 0.503 36 V N 1.137 120.876 119.914 -0.293 0.000 2.577 36 V HA 0.108 4.226 4.120 -0.002 0.000 0.303 36 V C -0.834 175.173 176.094 -0.145 0.000 1.042 36 V CA -1.075 61.066 62.300 -0.265 0.000 0.872 36 V CB 2.053 33.697 31.823 -0.298 0.000 0.998 36 V HN 0.152 nan 8.190 nan 0.000 0.423 37 D N 3.933 124.266 120.400 -0.112 0.000 2.522 37 D HA 0.316 4.955 4.640 -0.002 0.000 0.218 37 D C -0.569 175.705 176.300 -0.043 0.000 1.149 37 D CA 0.199 54.156 54.000 -0.072 0.000 0.981 37 D CB 1.164 41.925 40.800 -0.066 0.000 1.041 37 D HN 0.350 nan 8.370 nan 0.000 0.518 38 V N 3.095 122.996 119.914 -0.022 0.000 2.581 38 V HA 0.398 4.517 4.120 -0.002 0.000 0.303 38 V C -0.703 175.403 176.094 0.020 0.000 1.041 38 V CA -0.824 61.483 62.300 0.011 0.000 0.907 38 V CB 1.923 33.780 31.823 0.057 0.000 0.994 38 V HN 0.480 nan 8.190 nan 0.000 0.442 39 Q N 5.073 124.877 119.800 0.007 0.000 2.294 39 Q HA 0.490 4.829 4.340 -0.002 0.000 0.257 39 Q C -1.526 174.481 176.000 0.011 0.000 0.955 39 Q CA -0.429 55.370 55.803 -0.007 0.000 0.936 39 Q CB 1.053 29.765 28.738 -0.043 0.000 1.188 39 Q HN 0.783 nan 8.270 nan 0.000 0.420 40 L N 4.615 125.870 121.223 0.054 0.000 2.287 40 L HA 0.415 4.754 4.340 -0.002 0.000 0.287 40 L C -0.160 176.761 176.870 0.086 0.000 1.022 40 L CA -0.886 54.023 54.840 0.114 0.000 0.814 40 L CB 1.249 43.446 42.059 0.230 0.000 1.217 40 L HN 0.404 nan 8.230 nan 0.000 0.420 41 K N 3.870 124.308 120.400 0.064 0.000 2.219 41 K HA 0.153 4.472 4.320 -0.002 0.000 0.280 41 K C -0.737 175.934 176.600 0.119 0.000 1.104 41 K CA -0.329 55.988 56.287 0.051 0.000 0.925 41 K CB 0.328 32.891 32.500 0.105 0.000 1.261 41 K HN 0.332 nan 8.250 nan 0.000 0.445 42 Y N 2.783 123.010 120.300 -0.121 0.000 2.377 42 Y HA 0.169 4.718 4.550 -0.002 0.000 0.330 42 Y C -0.864 174.798 175.900 -0.395 0.000 1.108 42 Y CA -0.195 57.848 58.100 -0.095 0.000 1.308 42 Y CB 0.341 38.778 38.460 -0.038 0.000 1.216 42 Y HN 0.322 nan 8.280 nan 0.000 0.518 43 F N 4.830 124.414 119.950 -0.610 0.000 2.539 43 F HA 0.188 4.713 4.527 -0.002 0.000 0.328 43 F C -0.531 174.822 175.800 -0.745 0.000 1.148 43 F CA -1.236 56.472 58.000 -0.487 0.000 0.940 43 F CB 1.120 39.972 39.000 -0.247 0.000 1.194 43 F HN 0.399 nan 8.300 nan 0.000 0.438 44 D N 4.675 124.794 120.400 -0.469 0.000 2.374 44 D HA 0.183 4.822 4.640 -0.002 0.000 0.240 44 D C 0.469 176.674 176.300 -0.159 0.000 1.229 44 D CA 0.214 54.034 54.000 -0.300 0.000 0.895 44 D CB 0.731 41.528 40.800 -0.005 0.000 1.046 44 D HN 0.569 nan 8.370 nan 0.000 0.498 45 L N 2.960 124.069 121.223 -0.191 0.000 2.653 45 L HA 0.266 4.605 4.340 -0.002 0.000 0.232 45 L C 1.436 178.206 176.870 -0.167 0.000 1.169 45 L CA -0.468 54.267 54.840 -0.175 0.000 0.951 45 L CB -0.099 41.839 42.059 -0.202 0.000 1.181 45 L HN 0.319 nan 8.230 nan 0.000 0.460 46 G N -0.076 108.648 108.800 -0.126 0.000 2.491 46 G HA2 0.100 4.059 3.960 -0.002 0.000 0.238 46 G HA3 0.100 4.059 3.960 -0.002 0.000 0.238 46 G C 0.846 175.679 174.900 -0.112 0.000 1.277 46 G CA -0.461 44.580 45.100 -0.100 0.000 0.851 46 G HN 0.081 nan 8.290 nan 0.000 0.573 47 L N 3.131 124.257 121.223 -0.163 0.000 2.043 47 L HA -0.031 4.308 4.340 -0.002 0.000 0.212 47 L C 0.090 176.906 176.870 -0.089 0.000 1.075 47 L CA 2.126 56.826 54.840 -0.233 0.000 0.752 47 L CB -0.908 40.783 42.059 -0.613 0.000 0.891 47 L HN 0.411 nan 8.230 nan 0.000 0.432 48 P HA -0.147 nan 4.420 nan 0.000 0.215 48 P C 1.246 178.577 177.300 0.051 0.000 1.153 48 P CA 1.660 64.847 63.100 0.145 0.000 0.853 48 P CB -0.067 31.754 31.700 0.201 0.000 0.788 49 N N -0.992 117.711 118.700 0.006 0.000 2.270 49 N HA -0.079 4.659 4.740 -0.002 0.000 0.181 49 N C 1.728 177.169 175.510 -0.116 0.000 1.016 49 N CA 0.837 53.870 53.050 -0.028 0.000 0.870 49 N CB -0.210 38.270 38.487 -0.012 0.000 0.979 49 N HN -0.093 nan 8.380 nan 0.000 0.431 50 R N -0.272 120.116 120.500 -0.186 0.000 2.075 50 R HA -0.098 4.241 4.340 -0.002 0.000 0.232 50 R C 1.419 177.382 176.300 -0.561 0.000 1.126 50 R CA 1.562 57.440 56.100 -0.370 0.000 0.963 50 R CB -0.311 29.755 30.300 -0.389 0.000 0.858 50 R HN 0.348 nan 8.270 nan 0.000 0.435 51 D N 0.208 120.421 120.400 -0.311 0.000 2.117 51 D HA -0.199 4.440 4.640 -0.002 0.000 0.198 51 D C 1.947 178.232 176.300 -0.026 0.000 0.982 51 D CA 1.111 55.078 54.000 -0.055 0.000 0.828 51 D CB 0.122 41.081 40.800 0.266 0.000 0.967 51 D HN 0.142 nan 8.370 nan 0.000 0.464 52 Q N -0.733 119.049 119.800 -0.031 0.000 2.167 52 Q HA -0.107 4.232 4.340 -0.002 0.000 0.202 52 Q C 1.179 177.151 176.000 -0.046 0.000 0.970 52 Q CA 1.662 57.464 55.803 -0.002 0.000 0.855 52 Q CB -0.010 28.736 28.738 0.013 0.000 0.911 52 Q HN 0.408 nan 8.270 nan 0.000 0.438 53 T N -2.514 111.961 114.554 -0.131 0.000 3.145 53 T HA 0.162 4.511 4.350 -0.002 0.000 0.255 53 T C 0.110 174.675 174.700 -0.225 0.000 1.039 53 T CA -0.038 61.981 62.100 -0.134 0.000 0.928 53 T CB 0.095 68.892 68.868 -0.118 0.000 1.029 53 T HN 0.283 nan 8.240 nan 0.000 0.554 54 N N 2.216 120.710 118.700 -0.343 0.000 2.721 54 N HA -0.207 4.532 4.740 -0.002 0.000 0.249 54 N C 0.157 175.185 175.510 -0.804 0.000 1.072 54 N CA 1.346 54.082 53.050 -0.523 0.000 0.710 54 N CB -1.573 36.882 38.487 -0.052 0.000 0.993 54 N HN 0.730 nan 8.380 nan 0.000 0.547 55 D N -1.655 118.175 120.400 -0.950 0.000 3.079 55 D HA -0.237 4.402 4.640 -0.002 0.000 0.214 55 D C 1.094 177.211 176.300 -0.306 0.000 1.145 55 D CA 1.839 55.447 54.000 -0.654 0.000 0.958 55 D CB -0.644 39.788 40.800 -0.613 0.000 1.117 55 D HN 0.556 nan 8.370 nan 0.000 0.416 56 Q N 0.071 119.733 119.800 -0.231 0.000 2.167 56 Q HA 0.030 4.369 4.340 -0.002 0.000 0.202 56 Q C 2.066 178.013 176.000 -0.090 0.000 0.970 56 Q CA 1.778 57.510 55.803 -0.118 0.000 0.855 56 Q CB -0.328 28.367 28.738 -0.072 0.000 0.911 56 Q HN 0.439 nan 8.270 nan 0.000 0.438 57 V N -0.123 119.735 119.914 -0.094 0.000 2.469 57 V HA -0.269 3.849 4.120 -0.002 0.000 0.251 57 V C 1.656 177.700 176.094 -0.084 0.000 1.064 57 V CA 2.497 64.786 62.300 -0.019 0.000 1.066 57 V CB -0.596 31.218 31.823 -0.016 0.000 0.667 57 V HN 0.541 nan 8.190 nan 0.000 0.461 58 T N 0.577 115.045 114.554 -0.143 0.000 2.708 58 T HA -0.108 4.240 4.350 -0.002 0.000 0.266 58 T C 1.747 176.341 174.700 -0.177 0.000 1.037 58 T CA 2.099 64.099 62.100 -0.167 0.000 1.146 58 T CB -0.276 68.500 68.868 -0.153 0.000 0.865 58 T HN 0.490 nan 8.240 nan 0.000 0.435 59 I N 1.343 121.831 120.570 -0.136 0.000 2.226 59 I HA -0.171 3.997 4.170 -0.002 0.000 0.245 59 I C 2.306 178.328 176.117 -0.158 0.000 1.100 59 I CA 1.162 62.391 61.300 -0.119 0.000 1.374 59 I CB -0.398 37.559 38.000 -0.072 0.000 1.057 59 I HN 0.150 nan 8.210 nan 0.000 0.413 60 D N 0.659 120.970 120.400 -0.150 0.000 2.123 60 D HA -0.167 4.472 4.640 -0.002 0.000 0.196 60 D C 2.378 178.344 176.300 -0.556 0.000 0.992 60 D CA 1.907 55.808 54.000 -0.164 0.000 0.833 60 D CB -0.252 40.592 40.800 0.073 0.000 0.954 60 D HN 0.384 nan 8.370 nan 0.000 0.455 61 S N 0.653 115.850 115.700 -0.838 0.000 2.402 61 S HA -0.047 4.421 4.470 -0.002 0.000 0.229 61 S C 2.157 176.398 174.600 -0.598 0.000 1.021 61 S CA 1.144 58.593 58.200 -1.252 0.000 0.974 61 S CB -0.198 62.514 63.200 -0.814 0.000 0.800 61 S HN 0.238 nan 8.310 nan 0.000 0.484 62 A N 2.105 124.709 122.820 -0.360 0.000 1.898 62 A HA 0.216 4.535 4.320 -0.002 0.000 0.216 62 A C 2.330 179.809 177.584 -0.174 0.000 1.181 62 A CA 1.250 53.158 52.037 -0.215 0.000 0.620 62 A CB -0.811 18.099 19.000 -0.150 0.000 0.819 62 A HN 0.539 nan 8.150 nan 0.000 0.442 63 L N -0.745 120.372 121.223 -0.176 0.000 2.083 63 L HA -0.184 4.155 4.340 -0.002 0.000 0.209 63 L C 3.069 179.866 176.870 -0.121 0.000 1.083 63 L CA 1.043 55.811 54.840 -0.121 0.000 0.752 63 L CB -0.617 41.388 42.059 -0.089 0.000 0.899 63 L HN 0.436 nan 8.230 nan 0.000 0.433 64 A N -0.299 122.433 122.820 -0.147 0.000 1.933 64 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 64 A C 2.353 179.958 177.584 0.035 0.000 1.175 64 A CA 2.228 54.265 52.037 -0.000 0.000 0.628 64 A CB -0.825 18.233 19.000 0.096 0.000 0.814 64 A HN 0.384 nan 8.150 nan 0.000 0.444 65 T N 0.062 114.590 114.554 -0.044 0.000 2.821 65 T HA -0.152 4.196 4.350 -0.002 0.000 0.267 65 T C 2.004 176.699 174.700 -0.008 0.000 1.046 65 T CA 1.652 63.753 62.100 0.003 0.000 1.139 65 T CB -0.219 68.617 68.868 -0.052 0.000 0.871 65 T HN 0.635 nan 8.240 nan 0.000 0.454 66 Q N 0.491 120.257 119.800 -0.057 0.000 2.119 66 Q HA -0.040 4.299 4.340 -0.002 0.000 0.201 66 Q C 2.379 178.324 176.000 -0.092 0.000 0.972 66 Q CA 1.038 56.807 55.803 -0.057 0.000 0.847 66 Q CB -0.095 28.605 28.738 -0.063 0.000 0.903 66 Q HN 0.434 nan 8.270 nan 0.000 0.433 67 K N 0.071 120.358 120.400 -0.188 0.000 2.025 67 K HA -0.145 4.173 4.320 -0.002 0.000 0.207 67 K C 1.232 177.598 176.600 -0.390 0.000 1.049 67 K CA 1.224 57.288 56.287 -0.370 0.000 0.933 67 K CB 0.084 32.199 32.500 -0.641 0.000 0.714 67 K HN 0.157 nan 8.250 nan 0.000 0.438 68 Y N 0.288 120.613 120.300 0.041 0.000 2.482 68 Y HA 0.164 4.713 4.550 -0.002 0.000 0.270 68 Y C 1.189 177.123 175.900 0.057 0.000 1.152 68 Y CA 0.300 58.432 58.100 0.052 0.000 1.292 68 Y CB 0.625 39.126 38.460 0.069 0.000 1.070 68 Y HN 0.085 nan 8.280 nan 0.000 0.528 69 S N -1.591 114.199 115.700 0.150 0.000 2.524 69 S HA -0.146 4.323 4.470 -0.002 0.000 0.254 69 S C -0.144 174.559 174.600 0.172 0.000 1.258 69 S CA 0.828 59.113 58.200 0.142 0.000 1.448 69 S CB -1.658 61.632 63.200 0.150 0.000 1.806 69 S HN 0.093 nan 8.310 nan 0.000 0.630 70 V N 0.691 120.709 119.914 0.172 0.000 2.808 70 V HA 0.883 5.001 4.120 -0.002 0.000 0.308 70 V C -0.280 175.867 176.094 0.088 0.000 1.099 70 V CA -0.128 62.257 62.300 0.142 0.000 0.920 70 V CB 1.923 33.855 31.823 0.181 0.000 1.014 70 V HN 0.686 nan 8.190 nan 0.000 0.425 71 A N 3.489 126.327 122.820 0.029 0.000 2.475 71 A HA 0.970 5.289 4.320 -0.002 0.000 0.301 71 A C -0.955 176.592 177.584 -0.061 0.000 1.059 71 A CA -0.643 51.387 52.037 -0.012 0.000 0.710 71 A CB 2.244 21.223 19.000 -0.036 0.000 1.288 71 A HN 1.661 nan 8.150 nan 0.000 0.408 72 V N -0.581 119.266 119.914 -0.111 0.000 2.487 72 V HA 0.794 4.912 4.120 -0.002 0.000 0.298 72 V C -0.565 175.487 176.094 -0.071 0.000 1.028 72 V CA -0.719 61.487 62.300 -0.158 0.000 0.860 72 V CB 1.217 32.716 31.823 -0.540 0.000 0.991 72 V HN 0.970 nan 8.190 nan 0.000 0.427 73 K N 3.826 124.164 120.400 -0.103 0.000 2.324 73 K HA 0.655 4.974 4.320 -0.002 0.000 0.253 73 K C -0.793 175.450 176.600 -0.595 0.000 0.932 73 K CA -0.469 55.623 56.287 -0.326 0.000 0.799 73 K CB 1.926 34.278 32.500 -0.247 0.000 1.154 73 K HN 1.017 nan 8.250 nan 0.000 0.425 74 C N 3.583 122.207 119.300 -1.127 0.000 2.466 74 C HA 0.646 5.105 4.460 -0.002 0.000 0.379 74 C C 0.660 175.324 174.990 -0.543 0.000 1.251 74 C CA -0.466 57.864 59.018 -1.147 0.000 2.263 74 C CB -0.281 26.460 27.740 -1.665 0.000 2.511 74 C HN 0.919 nan 8.230 nan 0.000 0.573 75 A N 4.705 127.309 122.820 -0.360 0.000 2.561 75 A HA 0.489 4.807 4.320 -0.002 0.000 0.234 75 A C 0.648 178.090 177.584 -0.237 0.000 1.055 75 A CA 0.916 52.794 52.037 -0.266 0.000 0.756 75 A CB -0.106 18.765 19.000 -0.215 0.000 0.986 75 A HN 1.259 nan 8.150 nan 0.000 0.505 76 T N -0.268 114.167 114.554 -0.199 0.000 2.907 76 T HA 0.700 5.048 4.350 -0.002 0.000 0.290 76 T C -0.247 174.368 174.700 -0.142 0.000 1.066 76 T CA -0.686 61.305 62.100 -0.182 0.000 1.012 76 T CB 0.946 69.701 68.868 -0.187 0.000 1.184 76 T HN 0.425 nan 8.240 nan 0.000 0.522 77 I N 1.420 121.898 120.570 -0.154 0.000 2.365 77 I HA 0.305 4.474 4.170 -0.002 0.000 0.291 77 I C 0.123 176.169 176.117 -0.118 0.000 1.004 77 I CA -0.557 60.660 61.300 -0.138 0.000 1.311 77 I CB 1.583 39.463 38.000 -0.201 0.000 1.401 77 I HN 0.672 nan 8.210 nan 0.000 0.491 78 T N 7.447 121.955 114.554 -0.077 0.000 2.832 78 T HA 0.285 4.633 4.350 -0.002 0.000 0.313 78 T C -2.290 172.382 174.700 -0.046 0.000 1.035 78 T CA -1.189 60.883 62.100 -0.048 0.000 0.950 78 T CB 0.569 69.420 68.868 -0.029 0.000 0.984 78 T HN 0.299 nan 8.240 nan 0.000 0.486 79 P HA 0.060 nan 4.420 nan 0.000 0.260 79 P C -0.389 176.890 177.300 -0.035 0.000 1.172 79 P CA 0.065 63.138 63.100 -0.044 0.000 0.760 79 P CB 0.430 32.116 31.700 -0.024 0.000 0.773 80 D N 1.244 121.630 120.400 -0.023 0.000 2.553 80 D HA 0.163 4.802 4.640 -0.002 0.000 0.249 80 D C 0.757 177.050 176.300 -0.013 0.000 1.062 80 D CA -0.645 53.342 54.000 -0.021 0.000 1.085 80 D CB 0.463 41.255 40.800 -0.012 0.000 1.350 80 D HN 0.051 nan 8.370 nan 0.000 0.575 81 E N 0.242 120.433 120.200 -0.015 0.000 2.086 81 E HA -0.147 4.201 4.350 -0.002 0.000 0.200 81 E C 1.939 178.549 176.600 0.016 0.000 1.012 81 E CA 2.471 58.865 56.400 -0.009 0.000 0.812 81 E CB -0.748 28.945 29.700 -0.012 0.000 0.743 81 E HN 0.564 nan 8.360 nan 0.000 0.453 82 A N 0.942 123.778 122.820 0.028 0.000 1.933 82 A HA -0.167 4.151 4.320 -0.002 0.000 0.218 82 A C 1.999 179.641 177.584 0.096 0.000 1.175 82 A CA 1.327 53.395 52.037 0.052 0.000 0.628 82 A CB -0.241 18.788 19.000 0.049 0.000 0.814 82 A HN -0.008 nan 8.150 nan 0.000 0.444 83 R N -0.453 120.110 120.500 0.105 0.000 2.115 83 R HA -0.030 4.309 4.340 -0.002 0.000 0.230 83 R C 2.077 178.502 176.300 0.209 0.000 1.111 83 R CA 1.229 57.445 56.100 0.192 0.000 0.976 83 R CB -1.267 29.077 30.300 0.073 0.000 0.870 83 R HN 0.430 nan 8.270 nan 0.000 0.445 84 V N 1.598 121.568 119.914 0.094 0.000 2.332 84 V HA -0.237 3.882 4.120 -0.002 0.000 0.248 84 V C 2.174 178.329 176.094 0.101 0.000 1.055 84 V CA 1.836 64.177 62.300 0.068 0.000 1.038 84 V CB -0.361 31.458 31.823 -0.007 0.000 0.651 84 V HN 0.370 nan 8.190 nan 0.000 0.450 85 E N -0.379 119.871 120.200 0.084 0.000 2.046 85 E HA -0.235 4.114 4.350 -0.002 0.000 0.190 85 E C 2.286 178.936 176.600 0.083 0.000 0.982 85 E CA 1.180 57.620 56.400 0.067 0.000 0.800 85 E CB -0.142 29.585 29.700 0.044 0.000 0.756 85 E HN 0.677 nan 8.360 nan 0.000 0.449 86 E N 0.252 120.522 120.200 0.117 0.000 2.038 86 E HA -0.191 4.158 4.350 -0.002 0.000 0.195 86 E C 1.333 177.920 176.600 -0.022 0.000 1.000 86 E CA 1.129 57.562 56.400 0.055 0.000 0.803 86 E CB -0.021 29.746 29.700 0.111 0.000 0.750 86 E HN 0.174 nan 8.360 nan 0.000 0.448 87 F N 0.523 120.504 119.950 0.052 0.000 2.765 87 F HA 0.180 4.705 4.527 -0.002 0.000 0.302 87 F C 0.279 176.117 175.800 0.064 0.000 1.111 87 F CA 0.120 58.158 58.000 0.064 0.000 1.359 87 F CB 0.522 39.569 39.000 0.078 0.000 1.097 87 F HN -0.169 nan 8.300 nan 0.000 0.577 88 K N 1.098 121.611 120.400 0.188 0.000 3.148 88 K HA -0.195 4.123 4.320 -0.002 0.000 0.267 88 K C -0.392 176.295 176.600 0.146 0.000 0.996 88 K CA 0.328 56.689 56.287 0.124 0.000 0.737 88 K CB -2.250 30.304 32.500 0.090 0.000 1.308 88 K HN 0.358 nan 8.250 nan 0.000 0.470 89 L N 0.868 122.183 121.223 0.154 0.000 2.439 89 L HA 0.071 4.410 4.340 -0.002 0.000 0.269 89 L C 1.979 178.871 176.870 0.037 0.000 1.179 89 L CA 0.029 54.953 54.840 0.140 0.000 0.828 89 L CB 0.373 42.480 42.059 0.081 0.000 1.106 89 L HN 0.274 nan 8.230 nan 0.000 0.467 90 K N 1.059 121.496 120.400 0.062 0.000 2.365 90 K HA 0.144 4.463 4.320 -0.002 0.000 0.197 90 K C -0.030 176.426 176.600 -0.240 0.000 1.042 90 K CA 0.584 56.861 56.287 -0.016 0.000 0.987 90 K CB 0.334 32.901 32.500 0.111 0.000 0.779 90 K HN 0.467 nan 8.250 nan 0.000 0.484 91 K N 0.418 120.478 120.400 -0.568 0.000 2.575 91 K HA 0.207 4.526 4.320 -0.002 0.000 0.279 91 K C -1.498 174.515 176.600 -0.978 0.000 0.969 91 K CA -0.700 55.073 56.287 -0.857 0.000 0.868 91 K CB 1.853 33.570 32.500 -1.305 0.000 1.457 91 K HN -0.049 nan 8.250 nan 0.000 0.426 92 M N 2.711 121.950 119.600 -0.602 0.000 3.213 92 M HA 0.171 4.650 4.480 -0.002 0.000 0.275 92 M C -1.160 174.948 176.300 -0.319 0.000 1.424 92 M CA -0.454 54.620 55.300 -0.375 0.000 1.561 92 M CB -0.164 32.316 32.600 -0.200 0.000 1.109 92 M HN 0.405 nan 8.290 nan 0.000 0.552 93 W N 4.218 125.491 121.300 -0.044 0.000 2.391 93 W HA -0.038 4.621 4.660 -0.001 0.000 0.339 93 W C 0.598 177.084 176.519 -0.054 0.000 1.252 93 W CA -0.280 57.036 57.345 -0.049 0.000 1.304 93 W CB 0.129 29.551 29.460 -0.062 0.000 1.179 93 W HN 0.396 nan 8.180 nan 0.000 0.567 94 K N 2.016 122.537 120.400 0.200 0.000 2.180 94 K HA 0.109 4.428 4.320 -0.002 0.000 0.251 94 K C 0.601 177.245 176.600 0.073 0.000 1.014 94 K CA -0.606 55.736 56.287 0.091 0.000 0.913 94 K CB 0.645 33.188 32.500 0.071 0.000 1.008 94 K HN 0.435 nan 8.250 nan 0.000 0.490 95 S N 2.500 118.221 115.700 0.036 0.000 2.673 95 S HA -0.003 4.465 4.470 -0.002 0.000 0.308 95 S C -1.254 173.346 174.600 0.001 0.000 1.246 95 S CA -1.159 57.052 58.200 0.019 0.000 1.077 95 S CB 0.301 63.527 63.200 0.045 0.000 0.814 95 S HN 0.386 nan 8.310 nan 0.000 0.503 96 P HA -0.089 nan 4.420 nan 0.000 0.221 96 P C 0.879 178.132 177.300 -0.079 0.000 1.150 96 P CA 0.922 63.980 63.100 -0.069 0.000 0.800 96 P CB 0.023 31.659 31.700 -0.108 0.000 0.787 97 N N 0.477 119.132 118.700 -0.076 0.000 2.142 97 N HA -0.096 4.643 4.740 -0.002 0.000 0.186 97 N C 2.220 177.682 175.510 -0.080 0.000 1.023 97 N CA 1.697 54.690 53.050 -0.094 0.000 0.852 97 N CB -1.148 37.278 38.487 -0.101 0.000 0.998 97 N HN 0.205 nan 8.380 nan 0.000 0.424 98 G N 0.596 109.382 108.800 -0.023 0.000 2.440 98 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.218 98 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.218 98 G C 1.624 176.513 174.900 -0.019 0.000 1.154 98 G CA 1.400 46.504 45.100 0.007 0.000 0.767 98 G HN 0.259 nan 8.290 nan 0.000 0.552 99 T N 1.271 115.814 114.554 -0.019 0.000 2.708 99 T HA -0.046 4.303 4.350 -0.002 0.000 0.266 99 T C 2.398 177.071 174.700 -0.046 0.000 1.037 99 T CA 1.042 63.128 62.100 -0.024 0.000 1.146 99 T CB -0.163 68.688 68.868 -0.030 0.000 0.865 99 T HN 0.243 nan 8.240 nan 0.000 0.435 100 I N 0.648 121.174 120.570 -0.074 0.000 2.179 100 I HA -0.178 3.991 4.170 -0.002 0.000 0.242 100 I C 2.775 178.848 176.117 -0.073 0.000 1.088 100 I CA 1.362 62.608 61.300 -0.089 0.000 1.357 100 I CB -0.317 37.613 38.000 -0.116 0.000 1.051 100 I HN 0.135 nan 8.210 nan 0.000 0.409 101 R N 0.417 120.868 120.500 -0.082 0.000 2.096 101 R HA -0.195 4.144 4.340 -0.002 0.000 0.235 101 R C 2.103 178.385 176.300 -0.030 0.000 1.127 101 R CA 1.795 57.846 56.100 -0.081 0.000 0.968 101 R CB -0.538 29.677 30.300 -0.142 0.000 0.861 101 R HN 0.345 nan 8.270 nan 0.000 0.440 102 N N 0.874 119.566 118.700 -0.013 0.000 2.166 102 N HA -0.100 4.638 4.740 -0.002 0.000 0.186 102 N C 1.530 177.089 175.510 0.081 0.000 1.019 102 N CA 1.162 54.249 53.050 0.062 0.000 0.856 102 N CB 0.042 38.552 38.487 0.040 0.000 0.993 102 N HN 0.149 nan 8.380 nan 0.000 0.426 103 I N -0.215 120.368 120.570 0.023 0.000 2.233 103 I HA -0.186 3.983 4.170 -0.002 0.000 0.243 103 I C 1.858 177.975 176.117 0.000 0.000 1.093 103 I CA 0.740 62.045 61.300 0.009 0.000 1.380 103 I CB -0.158 37.828 38.000 -0.025 0.000 1.067 103 I HN 0.161 nan 8.210 nan 0.000 0.413 104 L N 0.271 121.484 121.223 -0.016 0.000 2.072 104 L HA 0.128 4.467 4.340 -0.002 0.000 0.205 104 L C 1.271 178.140 176.870 -0.002 0.000 1.079 104 L CA 0.653 55.482 54.840 -0.018 0.000 0.752 104 L CB -1.130 40.908 42.059 -0.035 0.000 0.906 104 L HN 0.471 nan 8.230 nan 0.000 0.436 105 G N -0.853 107.953 108.800 0.010 0.000 2.829 105 G HA2 0.189 4.148 3.960 -0.002 0.000 0.628 105 G HA3 0.189 4.148 3.960 -0.002 0.000 0.628 105 G C 0.090 175.006 174.900 0.026 0.000 1.412 105 G CA -0.291 44.824 45.100 0.025 0.000 0.864 105 G HN 0.852 nan 8.290 nan 0.000 0.544 106 G N -2.092 106.746 108.800 0.064 0.000 2.337 106 G HA2 0.552 4.510 3.960 -0.002 0.000 0.197 106 G HA3 0.552 4.510 3.960 -0.002 0.000 0.197 106 G C -0.311 174.637 174.900 0.080 0.000 1.238 106 G CA 0.475 45.623 45.100 0.081 0.000 1.119 106 G HN 2.269 nan 8.290 nan 0.000 0.514 107 T N 0.106 114.667 114.554 0.010 0.000 2.881 107 T HA 0.575 4.923 4.350 -0.002 0.000 0.290 107 T C -0.361 174.158 174.700 -0.300 0.000 1.000 107 T CA -0.318 61.688 62.100 -0.156 0.000 0.978 107 T CB 2.053 70.782 68.868 -0.231 0.000 0.997 107 T HN 1.025 nan 8.240 nan 0.000 0.443 108 V N 4.199 123.910 119.914 -0.338 0.000 2.334 108 V HA 0.379 4.498 4.120 -0.002 0.000 0.267 108 V C -0.569 175.313 176.094 -0.353 0.000 1.040 108 V CA -0.622 61.522 62.300 -0.260 0.000 0.866 108 V CB -0.435 31.259 31.823 -0.216 0.000 1.019 108 V HN 0.740 nan 8.190 nan 0.000 0.468 109 F N 4.836 124.737 119.950 -0.082 0.000 2.420 109 F HA 0.573 5.099 4.527 -0.002 0.000 0.352 109 F C 0.902 176.642 175.800 -0.099 0.000 1.108 109 F CA -0.226 57.695 58.000 -0.132 0.000 1.162 109 F CB 0.841 39.738 39.000 -0.173 0.000 1.118 109 F HN 0.308 nan 8.300 nan 0.000 0.510 110 R N 3.172 123.701 120.500 0.048 0.000 2.561 110 R HA 0.521 4.860 4.340 -0.002 0.000 0.297 110 R C -1.149 175.164 176.300 0.022 0.000 0.969 110 R CA -0.948 55.162 56.100 0.017 0.000 0.879 110 R CB 2.417 32.692 30.300 -0.042 0.000 1.178 110 R HN 0.699 nan 8.270 nan 0.000 0.445 111 E N 2.875 123.085 120.200 0.018 0.000 2.383 111 E HA 0.449 4.798 4.350 -0.002 0.000 0.275 111 E C -2.838 173.711 176.600 -0.086 0.000 0.918 111 E CA -2.416 53.970 56.400 -0.024 0.000 0.764 111 E CB 2.565 32.282 29.700 0.029 0.000 1.252 111 E HN 0.208 nan 8.360 nan 0.000 0.449 112 P HA 0.208 nan 4.420 nan 0.000 0.277 112 P C -0.387 176.792 177.300 -0.202 0.000 1.240 112 P CA -0.275 62.685 63.100 -0.233 0.000 0.798 112 P CB 0.977 32.356 31.700 -0.535 0.000 0.979 113 I N 3.173 123.633 120.570 -0.183 0.000 2.307 113 I HA 0.196 4.365 4.170 -0.002 0.000 0.287 113 I C 0.552 176.596 176.117 -0.121 0.000 1.054 113 I CA -0.799 60.370 61.300 -0.218 0.000 1.218 113 I CB 0.403 38.130 38.000 -0.455 0.000 1.398 113 I HN 0.079 nan 8.210 nan 0.000 0.475 114 I N 5.599 126.123 120.570 -0.077 0.000 2.452 114 I HA 0.088 4.256 4.170 -0.002 0.000 0.287 114 I C 0.023 176.154 176.117 0.023 0.000 1.079 114 I CA 0.030 61.320 61.300 -0.017 0.000 1.387 114 I CB 0.672 38.665 38.000 -0.012 0.000 1.404 114 I HN 0.539 nan 8.210 nan 0.000 0.522 115 C N 6.857 126.182 119.300 0.040 0.000 2.322 115 C HA 0.255 4.714 4.460 -0.002 0.000 0.324 115 C C 1.707 176.731 174.990 0.057 0.000 1.249 115 C CA -0.979 58.070 59.018 0.051 0.000 1.453 115 C CB 1.143 28.913 27.740 0.050 0.000 2.145 115 C HN 0.788 nan 8.230 nan 0.000 0.466 116 K N 2.030 122.465 120.400 0.057 0.000 2.218 116 K HA -0.181 4.138 4.320 -0.002 0.000 0.205 116 K C 1.511 178.139 176.600 0.046 0.000 1.046 116 K CA 1.632 57.953 56.287 0.056 0.000 0.933 116 K CB 0.042 32.573 32.500 0.052 0.000 0.728 116 K HN 0.776 nan 8.250 nan 0.000 0.454 117 N N 0.422 119.146 118.700 0.041 0.000 2.280 117 N HA -0.036 4.702 4.740 -0.002 0.000 0.192 117 N C 0.056 175.568 175.510 0.004 0.000 1.109 117 N CA 0.214 53.279 53.050 0.024 0.000 0.855 117 N CB 0.288 38.794 38.487 0.032 0.000 0.974 117 N HN -0.017 nan 8.380 nan 0.000 0.482 118 I N 2.549 123.130 120.570 0.018 0.000 2.325 118 I HA 0.342 4.511 4.170 -0.002 0.000 0.291 118 I C -2.179 173.947 176.117 0.014 0.000 1.019 118 I CA -2.459 58.844 61.300 0.005 0.000 1.302 118 I CB 0.693 38.706 38.000 0.022 0.000 1.401 118 I HN -0.194 nan 8.210 nan 0.000 0.485 119 P HA 0.271 nan 4.420 nan 0.000 0.271 119 P C -0.273 177.023 177.300 -0.007 0.000 1.216 119 P CA -0.329 62.761 63.100 -0.016 0.000 0.771 119 P CB 0.610 32.282 31.700 -0.046 0.000 0.864 120 R N 1.863 122.357 120.500 -0.010 0.000 2.500 120 R HA 0.307 4.646 4.340 -0.002 0.000 0.275 120 R C 1.153 177.381 176.300 -0.121 0.000 1.051 120 R CA -0.636 55.440 56.100 -0.040 0.000 1.088 120 R CB 0.570 30.841 30.300 -0.049 0.000 1.063 120 R HN 0.499 nan 8.270 nan 0.000 0.511 121 L N 1.300 122.417 121.223 -0.177 0.000 2.446 121 L HA 0.097 4.435 4.340 -0.002 0.000 0.219 121 L C 0.200 176.872 176.870 -0.330 0.000 1.116 121 L CA 0.523 55.239 54.840 -0.207 0.000 0.844 121 L CB 0.499 42.453 42.059 -0.176 0.000 0.970 121 L HN 0.282 nan 8.230 nan 0.000 0.457 122 V N 0.546 120.153 119.914 -0.511 0.000 2.276 122 V HA 0.193 4.311 4.120 -0.002 0.000 0.268 122 V C -1.587 174.178 176.094 -0.549 0.000 1.032 122 V CA -0.938 60.918 62.300 -0.740 0.000 0.810 122 V CB 1.094 31.952 31.823 -1.609 0.000 1.060 122 V HN -0.027 nan 8.190 nan 0.000 0.446 123 P HA -0.165 nan 4.420 nan 0.000 0.217 123 P C 1.749 178.976 177.300 -0.122 0.000 1.148 123 P CA 1.649 64.649 63.100 -0.168 0.000 0.834 123 P CB 0.275 31.901 31.700 -0.124 0.000 0.783 124 G N -1.870 106.824 108.800 -0.177 0.000 2.470 124 G HA2 -0.183 3.775 3.960 -0.002 0.000 0.220 124 G HA3 -0.183 3.775 3.960 -0.002 0.000 0.220 124 G C 0.044 175.026 174.900 0.137 0.000 1.121 124 G CA -0.030 45.045 45.100 -0.042 0.000 0.766 124 G HN 0.219 nan 8.290 nan 0.000 0.553 125 W N 2.933 124.171 121.300 -0.103 0.000 1.828 125 W HA 0.323 4.981 4.660 -0.002 0.000 0.470 125 W C 1.500 178.051 176.519 0.053 0.000 0.786 125 W CA -0.245 57.048 57.345 -0.088 0.000 1.816 125 W CB -1.198 28.019 29.460 -0.406 0.000 1.798 125 W HN 0.153 nan 8.180 nan 0.000 0.252 126 T N -1.468 113.236 114.554 0.251 0.000 3.035 126 T HA 0.008 4.357 4.350 -0.002 0.000 0.268 126 T C 0.661 175.477 174.700 0.193 0.000 1.109 126 T CA 0.746 62.961 62.100 0.191 0.000 1.119 126 T CB 0.470 69.413 68.868 0.126 0.000 0.900 126 T HN 0.088 nan 8.240 nan 0.000 0.503 127 K N 1.502 122.011 120.400 0.182 0.000 2.328 127 K HA 0.539 4.858 4.320 -0.002 0.000 0.246 127 K C -3.065 173.589 176.600 0.091 0.000 0.955 127 K CA -2.697 53.652 56.287 0.103 0.000 0.817 127 K CB 1.953 34.446 32.500 -0.013 0.000 1.208 127 K HN -0.051 nan 8.250 nan 0.000 0.432 128 P HA 0.187 nan 4.420 nan 0.000 0.272 128 P C -0.781 176.331 177.300 -0.313 0.000 1.230 128 P CA -0.089 62.887 63.100 -0.207 0.000 0.788 128 P CB 0.555 32.215 31.700 -0.066 0.000 0.949 129 I N 0.298 120.660 120.570 -0.346 0.000 2.545 129 I HA 0.325 4.493 4.170 -0.002 0.000 0.292 129 I C -0.243 175.809 176.117 -0.108 0.000 1.040 129 I CA -0.402 60.630 61.300 -0.446 0.000 1.068 129 I CB 2.369 40.015 38.000 -0.590 0.000 1.251 129 I HN 0.122 nan 8.210 nan 0.000 0.424 130 T N 6.231 120.834 114.554 0.080 0.000 2.807 130 T HA 0.594 4.943 4.350 -0.002 0.000 0.279 130 T C -0.302 174.483 174.700 0.140 0.000 0.993 130 T CA -0.340 61.852 62.100 0.153 0.000 0.970 130 T CB 1.302 70.324 68.868 0.257 0.000 0.950 130 T HN 0.256 nan 8.240 nan 0.000 0.441 131 I N 2.234 122.837 120.570 0.056 0.000 2.377 131 I HA 0.502 4.671 4.170 -0.002 0.000 0.293 131 I C 0.706 176.772 176.117 -0.085 0.000 0.987 131 I CA -0.672 60.615 61.300 -0.022 0.000 1.185 131 I CB 1.566 39.453 38.000 -0.188 0.000 1.341 131 I HN 0.731 nan 8.210 nan 0.000 0.455 132 G N 6.106 114.845 108.800 -0.102 0.000 2.547 132 G HA2 0.353 4.312 3.960 -0.002 0.000 0.327 132 G HA3 0.353 4.312 3.960 -0.002 0.000 0.327 132 G C -0.405 174.409 174.900 -0.144 0.000 1.118 132 G CA -0.546 44.354 45.100 -0.333 0.000 1.022 132 G HN 0.618 nan 8.290 nan 0.000 0.464 133 R N 2.466 122.791 120.500 -0.292 0.000 2.202 133 R HA 0.181 4.520 4.340 -0.002 0.000 0.334 133 R C -0.223 175.870 176.300 -0.345 0.000 1.036 133 R CA -0.671 55.261 56.100 -0.279 0.000 0.878 133 R CB 0.219 30.337 30.300 -0.303 0.000 1.067 133 R HN 0.712 nan 8.270 nan 0.000 0.457 134 H N 3.222 121.835 119.070 -0.761 0.000 3.070 134 H HA -0.010 4.545 4.556 -0.002 0.000 0.313 134 H C 0.344 175.382 175.328 -0.484 0.000 0.997 134 H CA 0.401 55.847 56.048 -1.003 0.000 1.438 134 H CB 1.086 30.055 29.762 -1.322 0.000 1.455 134 H HN 0.818 nan 8.280 nan 0.000 0.575 135 A N 5.644 128.299 122.820 -0.276 0.000 2.275 135 A HA -0.001 4.318 4.320 -0.002 0.000 0.212 135 A C 0.429 177.821 177.584 -0.321 0.000 1.201 135 A CA 0.057 51.909 52.037 -0.307 0.000 0.843 135 A CB -0.008 18.878 19.000 -0.190 0.000 0.873 135 A HN 0.824 nan 8.150 nan 0.000 0.492 136 H N -0.701 117.993 119.070 -0.627 0.000 2.622 136 H HA 0.486 5.041 4.556 -0.002 0.000 0.363 136 H C 0.743 175.775 175.328 -0.494 0.000 1.151 136 H CA 0.493 56.258 56.048 -0.473 0.000 1.184 136 H CB 1.407 31.006 29.762 -0.271 0.000 1.643 136 H HN 0.616 nan 8.280 nan 0.000 0.531 137 G N 3.709 111.834 108.800 -1.125 0.000 2.575 137 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.267 137 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.267 137 G C -0.392 174.280 174.900 -0.379 0.000 1.264 137 G CA 0.713 45.293 45.100 -0.866 0.000 0.935 137 G HN 0.951 nan 8.290 nan 0.000 0.568 138 D N -2.407 117.838 120.400 -0.259 0.000 3.393 138 D HA -0.198 4.441 4.640 -0.002 0.000 0.178 138 D C 1.752 177.982 176.300 -0.117 0.000 1.201 138 D CA 2.044 56.008 54.000 -0.060 0.000 1.086 138 D CB -1.171 39.651 40.800 0.038 0.000 0.568 138 D HN 0.841 nan 8.370 nan 0.000 0.637 139 Q N -1.212 118.542 119.800 -0.076 0.000 2.364 139 Q HA -0.077 4.261 4.340 -0.002 0.000 0.209 139 Q C 1.652 177.506 176.000 -0.243 0.000 0.977 139 Q CA 1.262 56.961 55.803 -0.173 0.000 0.885 139 Q CB -0.208 28.388 28.738 -0.236 0.000 0.941 139 Q HN 0.507 nan 8.270 nan 0.000 0.464 140 Y N -0.614 119.592 120.300 -0.157 0.000 2.490 140 Y HA 0.104 4.653 4.550 -0.002 0.000 0.281 140 Y C 1.007 176.811 175.900 -0.161 0.000 1.174 140 Y CA 0.490 58.501 58.100 -0.148 0.000 1.295 140 Y CB 0.739 39.101 38.460 -0.164 0.000 1.062 140 Y HN -0.188 nan 8.280 nan 0.000 0.522 141 K N 0.040 120.379 120.400 -0.102 0.000 2.895 141 K HA 0.440 4.758 4.320 -0.002 0.000 0.200 141 K C -0.394 176.187 176.600 -0.032 0.000 1.133 141 K CA -0.020 56.213 56.287 -0.090 0.000 1.060 141 K CB 0.302 32.664 32.500 -0.228 0.000 0.735 141 K HN 0.053 nan 8.250 nan 0.000 0.451 142 A N 0.106 122.900 122.820 -0.043 0.000 2.271 142 A HA 0.616 4.935 4.320 -0.002 0.000 0.288 142 A C -0.160 177.461 177.584 0.062 0.000 1.094 142 A CA 0.002 52.046 52.037 0.012 0.000 0.828 142 A CB 0.547 19.514 19.000 -0.055 0.000 1.091 142 A HN 0.091 nan 8.150 nan 0.000 0.493 143 T N 2.134 116.755 114.554 0.111 0.000 2.842 143 T HA 0.482 4.830 4.350 -0.002 0.000 0.308 143 T C -1.160 173.634 174.700 0.157 0.000 1.041 143 T CA -0.517 61.666 62.100 0.140 0.000 0.964 143 T CB 0.312 69.288 68.868 0.181 0.000 0.972 143 T HN 0.749 nan 8.240 nan 0.000 0.460 144 D N 2.499 122.959 120.400 0.100 0.000 2.433 144 D HA 0.688 5.327 4.640 -0.002 0.000 0.236 144 D C -0.593 175.756 176.300 0.081 0.000 1.026 144 D CA -0.759 53.233 54.000 -0.013 0.000 0.884 144 D CB 1.778 42.508 40.800 -0.117 0.000 1.384 144 D HN 0.434 nan 8.370 nan 0.000 0.477 145 F N -1.926 117.950 119.950 -0.124 0.000 2.686 145 F HA 0.601 5.127 4.527 -0.002 0.000 0.311 145 F C -1.589 174.114 175.800 -0.161 0.000 1.128 145 F CA -1.355 56.560 58.000 -0.142 0.000 0.946 145 F CB 1.026 39.924 39.000 -0.170 0.000 1.336 145 F HN 0.134 nan 8.300 nan 0.000 0.457 146 V N 2.317 122.237 119.914 0.010 0.000 2.481 146 V HA 0.581 4.700 4.120 -0.002 0.000 0.286 146 V C -0.424 175.645 176.094 -0.042 0.000 1.042 146 V CA -0.839 61.412 62.300 -0.081 0.000 0.928 146 V CB 1.531 33.318 31.823 -0.060 0.000 0.986 146 V HN 0.711 nan 8.190 nan 0.000 0.462 147 V N 4.500 124.304 119.914 -0.184 0.000 2.398 147 V HA 0.332 4.451 4.120 -0.002 0.000 0.286 147 V C 0.512 176.498 176.094 -0.180 0.000 1.026 147 V CA -0.315 61.825 62.300 -0.267 0.000 0.868 147 V CB 1.680 33.043 31.823 -0.766 0.000 0.982 147 V HN 1.070 nan 8.190 nan 0.000 0.443 148 D N 4.438 124.768 120.400 -0.116 0.000 2.398 148 D HA 0.097 4.736 4.640 -0.002 0.000 0.210 148 D C 0.445 176.717 176.300 -0.047 0.000 1.094 148 D CA -0.210 53.749 54.000 -0.068 0.000 0.839 148 D CB 0.619 41.390 40.800 -0.048 0.000 0.963 148 D HN 0.672 nan 8.370 nan 0.000 0.506 149 R N -1.434 119.031 120.500 -0.058 0.000 2.712 149 R HA 0.652 4.991 4.340 -0.002 0.000 0.272 149 R C -1.208 175.094 176.300 0.003 0.000 1.032 149 R CA -0.951 55.139 56.100 -0.017 0.000 0.874 149 R CB 0.508 30.799 30.300 -0.014 0.000 1.256 149 R HN -0.121 nan 8.270 nan 0.000 0.468 150 A N 0.438 123.284 122.820 0.044 0.000 2.561 150 A HA 0.515 4.834 4.320 -0.002 0.000 0.234 150 A C 0.499 178.129 177.584 0.077 0.000 1.055 150 A CA 1.152 53.239 52.037 0.084 0.000 0.756 150 A CB -0.295 18.741 19.000 0.059 0.000 0.986 150 A HN 1.143 nan 8.150 nan 0.000 0.505 151 G N 0.046 108.929 108.800 0.138 0.000 2.356 151 G HA2 0.503 4.462 3.960 -0.002 0.000 0.294 151 G HA3 0.503 4.462 3.960 -0.002 0.000 0.294 151 G C -0.893 174.148 174.900 0.234 0.000 1.423 151 G CA -0.297 44.882 45.100 0.133 0.000 0.806 151 G HN 0.818 nan 8.290 nan 0.000 0.527 152 T N 1.096 115.770 114.554 0.201 0.000 2.795 152 T HA 0.517 4.865 4.350 -0.002 0.000 0.282 152 T C -1.136 173.799 174.700 0.391 0.000 0.980 152 T CA -0.180 62.068 62.100 0.247 0.000 1.012 152 T CB 1.161 70.115 68.868 0.144 0.000 0.936 152 T HN 0.502 nan 8.240 nan 0.000 0.457 153 F N 6.046 126.179 119.950 0.306 0.000 2.361 153 F HA 0.574 5.100 4.527 -0.002 0.000 0.364 153 F C -0.071 175.886 175.800 0.262 0.000 1.117 153 F CA -1.938 56.283 58.000 0.367 0.000 1.071 153 F CB 0.202 39.580 39.000 0.629 0.000 1.188 153 F HN 0.546 nan 8.300 nan 0.000 0.464 154 K N 6.166 126.881 120.400 0.524 0.000 2.444 154 K HA 0.798 5.117 4.320 -0.002 0.000 0.252 154 K C -1.828 174.961 176.600 0.315 0.000 0.993 154 K CA -0.901 55.542 56.287 0.261 0.000 0.847 154 K CB 2.546 35.168 32.500 0.203 0.000 1.340 154 K HN 0.562 nan 8.250 nan 0.000 0.446 155 I N 1.731 122.474 120.570 0.288 0.000 2.509 155 I HA 0.369 4.538 4.170 -0.002 0.000 0.293 155 I C -1.115 175.262 176.117 0.432 0.000 1.020 155 I CA -1.359 60.161 61.300 0.366 0.000 1.088 155 I CB 2.314 40.514 38.000 0.333 0.000 1.267 155 I HN 0.350 nan 8.210 nan 0.000 0.430 156 V N 5.867 125.999 119.914 0.363 0.000 2.531 156 V HA 0.371 4.489 4.120 -0.002 0.000 0.301 156 V C -1.006 175.313 176.094 0.374 0.000 1.034 156 V CA -0.668 61.809 62.300 0.296 0.000 0.865 156 V CB 1.956 33.870 31.823 0.151 0.000 0.995 156 V HN 0.450 nan 8.190 nan 0.000 0.424 157 F N 3.595 123.696 119.950 0.251 0.000 2.426 157 F HA 0.685 5.211 4.527 -0.002 0.000 0.348 157 F C 0.199 176.063 175.800 0.108 0.000 1.124 157 F CA -0.235 57.901 58.000 0.227 0.000 1.008 157 F CB 1.718 40.941 39.000 0.372 0.000 1.139 157 F HN 0.457 nan 8.300 nan 0.000 0.452 158 T N 7.658 121.856 114.554 -0.593 0.000 2.842 158 T HA 0.352 4.701 4.350 -0.002 0.000 0.308 158 T C -2.565 171.713 174.700 -0.703 0.000 1.041 158 T CA -1.267 60.538 62.100 -0.491 0.000 0.964 158 T CB 0.892 69.623 68.868 -0.229 0.000 0.972 158 T HN 0.331 nan 8.240 nan 0.000 0.460 159 P HA 0.091 nan 4.420 nan 0.000 0.264 159 P C 0.921 178.099 177.300 -0.204 0.000 1.183 159 P CA -0.236 62.634 63.100 -0.383 0.000 0.763 159 P CB 0.836 32.454 31.700 -0.136 0.000 0.807 160 K N 2.801 123.126 120.400 -0.125 0.000 2.097 160 K HA -0.170 4.149 4.320 -0.002 0.000 0.205 160 K C 0.996 177.571 176.600 -0.042 0.000 1.050 160 K CA 1.680 57.926 56.287 -0.068 0.000 0.938 160 K CB -0.166 32.319 32.500 -0.026 0.000 0.718 160 K HN 0.515 nan 8.250 nan 0.000 0.442 161 D N -1.045 119.340 120.400 -0.024 0.000 2.392 161 D HA -0.038 4.601 4.640 -0.002 0.000 0.228 161 D C 1.074 177.362 176.300 -0.020 0.000 1.003 161 D CA 1.025 55.018 54.000 -0.011 0.000 0.917 161 D CB -0.075 40.729 40.800 0.007 0.000 0.890 161 D HN 0.416 nan 8.370 nan 0.000 0.532 162 G N -0.270 108.507 108.800 -0.040 0.000 2.176 162 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.253 162 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.253 162 G C 0.441 175.320 174.900 -0.035 0.000 0.979 162 G CA 0.420 45.496 45.100 -0.040 0.000 0.641 162 G HN 0.841 nan 8.290 nan 0.000 0.530 163 S N -0.251 115.432 115.700 -0.027 0.000 2.608 163 S HA 0.608 5.076 4.470 -0.002 0.000 0.261 163 S C 0.828 175.412 174.600 -0.026 0.000 1.314 163 S CA 0.645 58.837 58.200 -0.013 0.000 0.992 163 S CB 1.468 64.675 63.200 0.012 0.000 0.935 163 S HN 1.604 nan 8.310 nan 0.000 0.564 164 S N 0.892 116.583 115.700 -0.014 0.000 2.673 164 S HA 0.315 4.783 4.470 -0.002 0.000 0.308 164 S C 0.493 175.076 174.600 -0.029 0.000 1.246 164 S CA -0.177 58.010 58.200 -0.023 0.000 1.077 164 S CB -1.155 62.036 63.200 -0.016 0.000 0.814 164 S HN 1.137 nan 8.310 nan 0.000 0.503 165 A N 4.884 127.671 122.820 -0.055 0.000 2.313 165 A HA 0.575 4.894 4.320 -0.002 0.000 0.261 165 A C 0.219 177.765 177.584 -0.064 0.000 1.090 165 A CA -0.391 51.604 52.037 -0.069 0.000 0.807 165 A CB 0.416 19.366 19.000 -0.082 0.000 1.055 165 A HN 0.873 nan 8.150 nan 0.000 0.492 166 K N -0.015 120.348 120.400 -0.062 0.000 2.426 166 K HA 0.492 4.810 4.320 -0.002 0.000 0.251 166 K C -1.131 175.237 176.600 -0.387 0.000 0.941 166 K CA -0.421 55.699 56.287 -0.279 0.000 0.808 166 K CB 1.451 33.713 32.500 -0.396 0.000 1.265 166 K HN 0.840 nan 8.250 nan 0.000 0.432 167 Q N 2.151 121.635 119.800 -0.528 0.000 2.413 167 Q HA 0.445 4.783 4.340 -0.002 0.000 0.276 167 Q C -1.363 174.371 176.000 -0.445 0.000 1.099 167 Q CA -0.885 54.737 55.803 -0.300 0.000 0.814 167 Q CB 2.395 31.072 28.738 -0.102 0.000 1.379 167 Q HN 0.510 nan 8.270 nan 0.000 0.436 168 W N 1.226 122.550 121.300 0.041 0.000 2.998 168 W HA 0.291 4.949 4.660 -0.003 0.000 0.335 168 W C -0.512 175.997 176.519 -0.017 0.000 1.110 168 W CA -0.436 56.914 57.345 0.008 0.000 1.230 168 W CB 1.877 31.334 29.460 -0.005 0.000 1.405 168 W HN 0.668 nan 8.180 nan 0.000 0.493 169 E N 1.661 121.969 120.200 0.180 0.000 2.046 169 E HA 0.269 4.618 4.350 -0.002 0.000 0.279 169 E C 0.415 177.031 176.600 0.025 0.000 0.989 169 E CA -0.106 56.348 56.400 0.091 0.000 0.798 169 E CB 1.309 31.048 29.700 0.066 0.000 1.086 169 E HN 0.251 nan 8.360 nan 0.000 0.399 170 V N 5.178 125.011 119.914 -0.135 0.000 2.358 170 V HA -0.092 4.027 4.120 -0.002 0.000 0.246 170 V C 0.078 176.123 176.094 -0.082 0.000 1.047 170 V CA 1.157 63.272 62.300 -0.308 0.000 1.035 170 V CB -0.511 30.680 31.823 -1.054 0.000 0.658 170 V HN 0.681 nan 8.190 nan 0.000 0.452 171 Y N -0.498 119.696 120.300 -0.177 0.000 2.522 171 Y HA 0.343 4.892 4.550 -0.001 0.000 0.326 171 Y C -1.297 174.576 175.900 -0.044 0.000 1.198 171 Y CA -1.615 56.387 58.100 -0.164 0.000 1.112 171 Y CB 1.014 39.256 38.460 -0.364 0.000 1.342 171 Y HN 0.011 nan 8.280 nan 0.000 0.460 172 N N 5.398 123.693 118.700 -0.675 0.000 2.589 172 N HA 0.251 4.990 4.740 -0.002 0.000 0.232 172 N C -1.318 173.719 175.510 -0.789 0.000 1.015 172 N CA -0.152 52.635 53.050 -0.438 0.000 0.931 172 N CB 0.345 38.671 38.487 -0.268 0.000 1.150 172 N HN 0.377 nan 8.380 nan 0.000 0.512 173 F N 2.326 122.054 119.950 -0.369 0.000 2.578 173 F HA 0.151 4.677 4.527 -0.002 0.000 0.381 173 F C -0.959 174.777 175.800 -0.105 0.000 1.069 173 F CA -1.259 56.648 58.000 -0.156 0.000 1.231 173 F CB 0.602 39.668 39.000 0.111 0.000 1.086 173 F HN 0.376 nan 8.300 nan 0.000 0.564 174 P HA 0.108 nan 4.420 nan 0.000 0.230 174 P C 0.013 177.380 177.300 0.112 0.000 1.168 174 P CA 0.934 64.075 63.100 0.068 0.000 0.793 174 P CB 0.519 32.253 31.700 0.056 0.000 0.851 175 A N -1.414 121.517 122.820 0.184 0.000 3.865 175 A HA 0.636 4.955 4.320 -0.002 0.000 0.284 175 A C -0.167 177.514 177.584 0.162 0.000 1.105 175 A CA -0.116 52.002 52.037 0.136 0.000 0.605 175 A CB -0.267 18.793 19.000 0.101 0.000 1.594 175 A HN 0.014 nan 8.150 nan 0.000 0.741 176 G N -1.331 107.523 108.800 0.091 0.000 2.594 176 G HA2 0.585 4.544 3.960 -0.002 0.000 0.243 176 G HA3 0.585 4.544 3.960 -0.002 0.000 0.243 176 G C 0.326 175.290 174.900 0.106 0.000 1.229 176 G CA 0.796 45.919 45.100 0.037 0.000 0.843 176 G HN 2.014 nan 8.290 nan 0.000 0.578 177 G N -1.623 107.176 108.800 -0.001 0.000 2.364 177 G HA2 0.647 4.606 3.960 -0.002 0.000 0.286 177 G HA3 0.647 4.606 3.960 -0.002 0.000 0.286 177 G C -1.078 173.786 174.900 -0.059 0.000 1.241 177 G CA 0.327 45.490 45.100 0.105 0.000 0.887 177 G HN 1.823 nan 8.290 nan 0.000 0.484 178 V N -2.601 117.331 119.914 0.029 0.000 3.007 178 V HA 1.041 5.160 4.120 -0.002 0.000 0.311 178 V C 0.111 176.089 176.094 -0.194 0.000 1.120 178 V CA -0.035 62.151 62.300 -0.191 0.000 0.980 178 V CB 1.424 33.145 31.823 -0.170 0.000 1.033 178 V HN 2.147 nan 8.190 nan 0.000 0.429 179 G N 2.678 111.018 108.800 -0.767 0.000 2.660 179 G HA2 0.856 4.815 3.960 -0.002 0.000 0.294 179 G HA3 0.856 4.815 3.960 -0.002 0.000 0.294 179 G C -1.145 173.152 174.900 -1.005 0.000 1.369 179 G CA -0.507 44.089 45.100 -0.839 0.000 0.912 179 G HN 1.697 nan 8.290 nan 0.000 0.479 180 M N -0.038 119.387 119.600 -0.291 0.000 2.643 180 M HA 0.778 5.257 4.480 -0.002 0.000 0.276 180 M C -0.847 175.578 176.300 0.208 0.000 1.200 180 M CA -0.865 54.393 55.300 -0.070 0.000 0.863 180 M CB 2.043 34.572 32.600 -0.119 0.000 1.711 180 M HN 1.098 nan 8.290 nan 0.000 0.492 181 G N 2.417 111.347 108.800 0.216 0.000 2.591 181 G HA2 0.829 4.787 3.960 -0.002 0.000 0.306 181 G HA3 0.829 4.787 3.960 -0.002 0.000 0.306 181 G C -1.201 173.802 174.900 0.171 0.000 1.334 181 G CA -0.980 44.260 45.100 0.233 0.000 0.981 181 G HN 1.103 nan 8.290 nan 0.000 0.491 182 M N 0.624 120.319 119.600 0.157 0.000 2.664 182 M HA 0.880 5.358 4.480 -0.002 0.000 0.279 182 M C -1.461 175.043 176.300 0.341 0.000 1.275 182 M CA -1.167 54.224 55.300 0.151 0.000 0.829 182 M CB 2.525 35.110 32.600 -0.024 0.000 1.727 182 M HN 0.809 nan 8.290 nan 0.000 0.459 183 Y N -2.157 118.292 120.300 0.249 0.000 2.705 183 Y HA 0.826 5.375 4.550 -0.002 0.000 0.332 183 Y C -1.907 174.131 175.900 0.229 0.000 1.221 183 Y CA -0.932 57.331 58.100 0.271 0.000 1.059 183 Y CB 1.442 39.995 38.460 0.156 0.000 1.298 183 Y HN 0.912 nan 8.280 nan 0.000 0.459 184 N N -0.763 118.105 118.700 0.281 0.000 2.823 184 N HA 0.511 5.250 4.740 -0.002 0.000 0.251 184 N C -1.859 173.795 175.510 0.240 0.000 1.392 184 N CA -0.046 53.158 53.050 0.257 0.000 0.864 184 N CB 2.648 41.255 38.487 0.199 0.000 1.481 184 N HN 1.005 nan 8.380 nan 0.000 0.508 185 T N -1.702 112.979 114.554 0.212 0.000 2.912 185 T HA 0.402 4.751 4.350 -0.002 0.000 0.288 185 T C 0.320 175.007 174.700 -0.021 0.000 1.030 185 T CA -0.503 61.648 62.100 0.085 0.000 1.020 185 T CB 1.484 70.407 68.868 0.090 0.000 1.056 185 T HN 0.223 nan 8.240 nan 0.000 0.480 186 D N 0.558 120.933 120.400 -0.040 0.000 2.149 186 D HA -0.114 4.524 4.640 -0.002 0.000 0.198 186 D C 1.721 177.995 176.300 -0.042 0.000 0.990 186 D CA 1.384 55.347 54.000 -0.063 0.000 0.839 186 D CB -0.035 40.744 40.800 -0.035 0.000 0.948 186 D HN 0.881 nan 8.370 nan 0.000 0.460 187 E N 0.182 120.369 120.200 -0.021 0.000 2.051 187 E HA -0.176 4.173 4.350 -0.002 0.000 0.192 187 E C 1.978 178.568 176.600 -0.016 0.000 0.991 187 E CA 1.201 57.593 56.400 -0.014 0.000 0.799 187 E CB -0.013 29.677 29.700 -0.016 0.000 0.748 187 E HN 0.051 nan 8.360 nan 0.000 0.449 188 S N -0.080 115.598 115.700 -0.037 0.000 2.368 188 S HA -0.105 4.363 4.470 -0.002 0.000 0.224 188 S C 1.996 176.631 174.600 0.059 0.000 1.029 188 S CA 1.053 59.259 58.200 0.010 0.000 0.988 188 S CB -0.277 62.870 63.200 -0.089 0.000 0.838 188 S HN 0.326 nan 8.310 nan 0.000 0.462 189 I N 1.120 121.668 120.570 -0.037 0.000 2.286 189 I HA -0.143 4.026 4.170 -0.002 0.000 0.248 189 I C 2.539 178.603 176.117 -0.089 0.000 1.115 189 I CA 1.099 62.305 61.300 -0.157 0.000 1.392 189 I CB -0.417 37.360 38.000 -0.372 0.000 1.065 189 I HN 0.277 nan 8.210 nan 0.000 0.418 190 S N 0.781 116.440 115.700 -0.069 0.000 2.368 190 S HA -0.120 4.348 4.470 -0.002 0.000 0.225 190 S C 2.159 176.782 174.600 0.039 0.000 1.030 190 S CA 1.398 59.566 58.200 -0.052 0.000 0.999 190 S CB -0.747 62.473 63.200 0.034 0.000 0.844 190 S HN 0.638 nan 8.310 nan 0.000 0.459 191 G N 1.031 109.884 108.800 0.088 0.000 2.418 191 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.217 191 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.217 191 G C 1.237 176.219 174.900 0.136 0.000 1.158 191 G CA 0.753 45.933 45.100 0.133 0.000 0.771 191 G HN 0.487 nan 8.290 nan 0.000 0.545 192 F N 2.710 122.593 119.950 -0.111 0.000 2.102 192 F HA 0.054 4.579 4.527 -0.002 0.000 0.298 192 F C 2.679 178.356 175.800 -0.204 0.000 1.105 192 F CA 1.073 58.980 58.000 -0.155 0.000 1.239 192 F CB -0.738 38.023 39.000 -0.399 0.000 0.991 192 F HN 0.236 nan 8.300 nan 0.000 0.474 193 A N 0.258 122.664 122.820 -0.689 0.000 1.858 193 A HA -0.225 4.093 4.320 -0.002 0.000 0.216 193 A C 2.293 179.528 177.584 -0.581 0.000 1.190 193 A CA 1.844 53.078 52.037 -1.339 0.000 0.617 193 A CB -1.480 16.623 19.000 -1.495 0.000 0.827 193 A HN 0.614 nan 8.150 nan 0.000 0.443 194 H N -0.070 118.906 119.070 -0.157 0.000 2.319 194 H HA -0.108 4.447 4.556 -0.002 0.000 0.297 194 H C 2.631 177.955 175.328 -0.007 0.000 1.097 194 H CA 1.844 57.915 56.048 0.040 0.000 1.285 194 H CB -0.460 29.345 29.762 0.071 0.000 1.368 194 H HN 0.473 nan 8.280 nan 0.000 0.495 195 S N -0.247 115.549 115.700 0.160 0.000 2.370 195 S HA -0.154 4.315 4.470 -0.002 0.000 0.226 195 S C 2.604 177.374 174.600 0.283 0.000 1.033 195 S CA 1.193 59.541 58.200 0.247 0.000 1.011 195 S CB -0.319 63.090 63.200 0.347 0.000 0.852 195 S HN 0.449 nan 8.310 nan 0.000 0.457 196 C N 0.515 119.863 119.300 0.080 0.000 2.466 196 C HA 0.049 4.508 4.460 -0.002 0.000 0.278 196 C C 2.245 177.228 174.990 -0.012 0.000 1.288 196 C CA 0.120 59.173 59.018 0.058 0.000 1.722 196 C CB -1.579 26.027 27.740 -0.224 0.000 2.017 196 C HN 0.524 nan 8.230 nan 0.000 0.488 197 F N 1.380 121.242 119.950 -0.146 0.000 2.171 197 F HA -0.154 4.372 4.527 -0.002 0.000 0.300 197 F C 2.601 178.303 175.800 -0.164 0.000 1.090 197 F CA 1.520 59.380 58.000 -0.232 0.000 1.293 197 F CB -0.965 37.462 39.000 -0.955 0.000 1.013 197 F HN 0.339 nan 8.300 nan 0.000 0.486 198 Q N -1.509 118.271 119.800 -0.033 0.000 2.119 198 Q HA -0.238 4.101 4.340 -0.002 0.000 0.201 198 Q C 2.044 178.064 176.000 0.033 0.000 0.972 198 Q CA 1.677 57.502 55.803 0.036 0.000 0.847 198 Q CB -0.526 28.263 28.738 0.084 0.000 0.903 198 Q HN 0.516 nan 8.270 nan 0.000 0.433 199 Y N 0.862 121.119 120.300 -0.071 0.000 2.200 199 Y HA -0.182 4.366 4.550 -0.002 0.000 0.290 199 Y C 2.193 178.011 175.900 -0.137 0.000 1.137 199 Y CA 1.220 59.208 58.100 -0.187 0.000 1.163 199 Y CB -0.311 37.958 38.460 -0.318 0.000 0.988 199 Y HN 0.077 nan 8.280 nan 0.000 0.518 200 A N 0.330 123.273 122.820 0.205 0.000 1.902 200 A HA -0.168 4.151 4.320 -0.002 0.000 0.217 200 A C 2.276 179.757 177.584 -0.172 0.000 1.181 200 A CA 1.959 54.065 52.037 0.114 0.000 0.623 200 A CB -1.093 18.065 19.000 0.264 0.000 0.818 200 A HN 0.563 nan 8.150 nan 0.000 0.443 201 I N -0.710 119.769 120.570 -0.151 0.000 2.252 201 I HA -0.253 3.916 4.170 -0.002 0.000 0.245 201 I C 2.793 178.707 176.117 -0.338 0.000 1.102 201 I CA 1.464 62.630 61.300 -0.224 0.000 1.385 201 I CB -0.285 37.727 38.000 0.020 0.000 1.064 201 I HN 0.438 nan 8.210 nan 0.000 0.414 202 Q N 1.312 120.914 119.800 -0.331 0.000 2.124 202 Q HA -0.208 4.131 4.340 -0.002 0.000 0.202 202 Q C 1.870 177.542 176.000 -0.546 0.000 0.977 202 Q CA 1.465 57.018 55.803 -0.417 0.000 0.850 202 Q CB 0.108 28.577 28.738 -0.449 0.000 0.901 202 Q HN 0.382 nan 8.270 nan 0.000 0.429 203 K N 0.340 120.346 120.400 -0.657 0.000 2.361 203 K HA 0.010 4.329 4.320 -0.002 0.000 0.196 203 K C 0.221 176.405 176.600 -0.694 0.000 1.039 203 K CA 0.077 55.846 56.287 -0.863 0.000 1.001 203 K CB 0.400 32.184 32.500 -1.194 0.000 0.795 203 K HN 0.063 nan 8.250 nan 0.000 0.495 204 K N -0.055 120.068 120.400 -0.462 0.000 3.125 204 K HA -0.171 4.148 4.320 -0.002 0.000 0.268 204 K C -0.889 175.687 176.600 -0.041 0.000 1.078 204 K CA 0.706 56.809 56.287 -0.307 0.000 0.775 204 K CB -1.762 30.567 32.500 -0.284 0.000 1.253 204 K HN 0.147 nan 8.250 nan 0.000 0.486 205 W N 0.079 121.224 121.300 -0.258 0.000 2.781 205 W HA 0.400 5.059 4.660 -0.002 0.000 0.345 205 W C -2.049 174.273 176.519 -0.328 0.000 1.085 205 W CA -2.495 54.718 57.345 -0.220 0.000 1.198 205 W CB 0.512 29.924 29.460 -0.080 0.000 1.423 205 W HN -0.181 nan 8.180 nan 0.000 0.532 206 P HA 0.189 nan 4.420 nan 0.000 0.272 206 P C -0.951 176.205 177.300 -0.240 0.000 1.240 206 P CA -0.262 62.436 63.100 -0.669 0.000 0.791 206 P CB 0.723 31.507 31.700 -1.527 0.000 0.978 207 L N 2.474 123.599 121.223 -0.164 0.000 2.362 207 L HA 0.548 4.887 4.340 -0.002 0.000 0.275 207 L C -1.710 175.052 176.870 -0.180 0.000 0.998 207 L CA -0.603 54.277 54.840 0.067 0.000 0.820 207 L CB 0.900 43.183 42.059 0.374 0.000 1.270 207 L HN 0.229 nan 8.230 nan 0.000 0.415 208 Y N 5.252 125.664 120.300 0.187 0.000 2.446 208 Y HA 0.726 5.275 4.550 -0.002 0.000 0.345 208 Y C -0.098 175.886 175.900 0.141 0.000 0.984 208 Y CA -0.811 57.301 58.100 0.020 0.000 1.058 208 Y CB 2.149 40.487 38.460 -0.203 0.000 1.220 208 Y HN 0.480 nan 8.280 nan 0.000 0.455 209 M N 3.442 123.153 119.600 0.185 0.000 2.326 209 M HA 0.505 4.984 4.480 -0.002 0.000 0.306 209 M C -1.236 175.050 176.300 -0.023 0.000 1.054 209 M CA -0.504 54.833 55.300 0.063 0.000 0.922 209 M CB 1.766 34.197 32.600 -0.282 0.000 1.632 209 M HN 0.764 nan 8.290 nan 0.000 0.436 210 S N 3.273 119.023 115.700 0.083 0.000 2.501 210 S HA 0.958 5.426 4.470 -0.002 0.000 0.301 210 S C -0.194 174.407 174.600 0.002 0.000 1.096 210 S CA -0.310 57.885 58.200 -0.007 0.000 1.063 210 S CB 1.925 65.264 63.200 0.233 0.000 1.042 210 S HN 0.866 nan 8.310 nan 0.000 0.494 211 T N -1.274 113.278 114.554 -0.004 0.000 2.645 211 T HA 0.662 5.011 4.350 -0.002 0.000 0.300 211 T C -1.223 173.528 174.700 0.085 0.000 1.210 211 T CA -0.804 61.343 62.100 0.078 0.000 1.034 211 T CB 1.377 70.376 68.868 0.218 0.000 1.537 211 T HN 0.561 nan 8.240 nan 0.000 0.492 212 K N 1.283 121.733 120.400 0.082 0.000 3.206 212 K HA 0.322 4.640 4.320 -0.002 0.000 0.180 212 K C 1.067 177.714 176.600 0.078 0.000 1.088 212 K CA -0.343 55.982 56.287 0.063 0.000 0.872 212 K CB -0.506 32.004 32.500 0.017 0.000 0.976 212 K HN 0.593 nan 8.250 nan 0.000 0.564 213 N N -0.313 118.464 118.700 0.128 0.000 2.573 213 N HA -0.145 4.594 4.740 -0.002 0.000 0.187 213 N C 0.662 176.211 175.510 0.064 0.000 1.107 213 N CA 1.511 54.619 53.050 0.097 0.000 0.918 213 N CB -0.061 38.469 38.487 0.073 0.000 0.966 213 N HN 0.372 nan 8.380 nan 0.000 0.448 214 T N -1.995 112.595 114.554 0.060 0.000 3.023 214 T HA 0.110 4.459 4.350 -0.002 0.000 0.266 214 T C 1.780 176.494 174.700 0.023 0.000 1.093 214 T CA 0.299 62.422 62.100 0.038 0.000 1.129 214 T CB 0.103 68.991 68.868 0.034 0.000 0.899 214 T HN 0.027 nan 8.240 nan 0.000 0.491 215 I N 0.483 121.064 120.570 0.019 0.000 2.900 215 I HA 0.341 4.510 4.170 -0.002 0.000 0.251 215 I C 1.104 177.222 176.117 0.001 0.000 1.102 215 I CA 0.254 61.554 61.300 -0.000 0.000 1.457 215 I CB -0.692 37.298 38.000 -0.017 0.000 1.285 215 I HN 0.230 nan 8.210 nan 0.000 0.459 216 L N 2.226 123.457 121.223 0.013 0.000 2.449 216 L HA 0.213 4.552 4.340 -0.002 0.000 0.255 216 L C 1.426 178.343 176.870 0.078 0.000 1.167 216 L CA -0.135 54.723 54.840 0.030 0.000 1.090 216 L CB 0.115 42.187 42.059 0.022 0.000 1.385 216 L HN 0.132 nan 8.230 nan 0.000 0.411 217 K N 1.116 121.550 120.400 0.056 0.000 2.103 217 K HA -0.191 4.128 4.320 -0.002 0.000 0.207 217 K C 2.014 178.662 176.600 0.081 0.000 1.048 217 K CA 1.653 57.977 56.287 0.061 0.000 0.930 217 K CB 0.046 32.572 32.500 0.042 0.000 0.716 217 K HN 0.652 nan 8.250 nan 0.000 0.444 218 A N 0.381 123.254 122.820 0.088 0.000 1.861 218 A HA -0.092 4.227 4.320 -0.002 0.000 0.212 218 A C 2.032 179.702 177.584 0.143 0.000 1.199 218 A CA 0.656 52.746 52.037 0.089 0.000 0.613 218 A CB -0.696 18.335 19.000 0.052 0.000 0.846 218 A HN 0.273 nan 8.150 nan 0.000 0.446 219 Y N 1.102 121.436 120.300 0.057 0.000 2.089 219 Y HA -0.216 4.333 4.550 -0.002 0.000 0.282 219 Y C 1.877 177.931 175.900 0.256 0.000 1.139 219 Y CA 2.350 60.527 58.100 0.128 0.000 1.123 219 Y CB -0.135 38.370 38.460 0.075 0.000 0.980 219 Y HN 0.340 nan 8.280 nan 0.000 0.493 220 D N -1.043 119.613 120.400 0.426 0.000 2.224 220 D HA -0.045 4.593 4.640 -0.002 0.000 0.205 220 D C 2.277 178.753 176.300 0.294 0.000 0.965 220 D CA 1.179 55.384 54.000 0.341 0.000 0.852 220 D CB -0.721 40.188 40.800 0.183 0.000 0.947 220 D HN 0.496 nan 8.370 nan 0.000 0.494 221 G N 0.425 109.344 108.800 0.198 0.000 2.448 221 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.219 221 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.219 221 G C 1.797 176.783 174.900 0.144 0.000 1.127 221 G CA 0.479 45.652 45.100 0.123 0.000 0.766 221 G HN 0.157 nan 8.290 nan 0.000 0.552 222 R N -0.260 120.341 120.500 0.168 0.000 2.075 222 R HA 0.060 4.399 4.340 -0.002 0.000 0.232 222 R C 2.145 178.526 176.300 0.135 0.000 1.126 222 R CA 1.042 57.197 56.100 0.091 0.000 0.963 222 R CB -0.642 29.646 30.300 -0.019 0.000 0.858 222 R HN 0.353 nan 8.270 nan 0.000 0.435 223 F N 0.735 120.766 119.950 0.135 0.000 2.102 223 F HA -0.109 4.416 4.527 -0.002 0.000 0.298 223 F C 2.316 178.267 175.800 0.251 0.000 1.105 223 F CA 1.805 59.946 58.000 0.235 0.000 1.239 223 F CB -0.415 38.713 39.000 0.214 0.000 0.991 223 F HN 0.049 nan 8.300 nan 0.000 0.474 224 K N 0.284 120.879 120.400 0.325 0.000 2.026 224 K HA -0.197 4.121 4.320 -0.002 0.000 0.208 224 K C 1.717 178.444 176.600 0.212 0.000 1.048 224 K CA 1.995 58.381 56.287 0.165 0.000 0.929 224 K CB -0.205 32.212 32.500 -0.139 0.000 0.713 224 K HN 0.097 nan 8.250 nan 0.000 0.439 225 D N 0.698 121.194 120.400 0.161 0.000 2.097 225 D HA -0.144 4.494 4.640 -0.002 0.000 0.195 225 D C 1.973 178.368 176.300 0.158 0.000 0.989 225 D CA 1.205 55.286 54.000 0.134 0.000 0.827 225 D CB -0.172 40.678 40.800 0.084 0.000 0.966 225 D HN 0.284 nan 8.370 nan 0.000 0.456 226 I N 0.025 120.689 120.570 0.157 0.000 2.226 226 I HA -0.262 3.907 4.170 -0.002 0.000 0.245 226 I C 2.166 178.366 176.117 0.139 0.000 1.100 226 I CA 0.732 62.095 61.300 0.105 0.000 1.374 226 I CB -0.196 37.823 38.000 0.032 0.000 1.057 226 I HN -0.111 nan 8.210 nan 0.000 0.413 227 F N 0.971 120.977 119.950 0.094 0.000 2.102 227 F HA -0.281 4.244 4.527 -0.002 0.000 0.298 227 F C 2.766 178.676 175.800 0.184 0.000 1.105 227 F CA 1.851 59.925 58.000 0.124 0.000 1.239 227 F CB -0.553 38.506 39.000 0.097 0.000 0.991 227 F HN 0.055 nan 8.300 nan 0.000 0.474 228 Q N 0.666 120.712 119.800 0.411 0.000 2.084 228 Q HA -0.183 4.155 4.340 -0.002 0.000 0.202 228 Q C 1.932 178.063 176.000 0.219 0.000 0.978 228 Q CA 1.890 57.914 55.803 0.368 0.000 0.844 228 Q CB -0.307 28.617 28.738 0.311 0.000 0.898 228 Q HN 0.487 nan 8.270 nan 0.000 0.426 229 E N -0.311 119.969 120.200 0.133 0.000 2.051 229 E HA -0.161 4.188 4.350 -0.002 0.000 0.192 229 E C 2.038 178.629 176.600 -0.015 0.000 0.991 229 E CA 1.368 57.795 56.400 0.046 0.000 0.799 229 E CB -0.194 29.527 29.700 0.036 0.000 0.748 229 E HN 0.407 nan 8.360 nan 0.000 0.449 230 I N 0.532 121.092 120.570 -0.016 0.000 2.286 230 I HA -0.236 3.932 4.170 -0.002 0.000 0.248 230 I C 2.268 178.263 176.117 -0.204 0.000 1.115 230 I CA 0.686 61.949 61.300 -0.062 0.000 1.392 230 I CB -0.174 37.719 38.000 -0.179 0.000 1.065 230 I HN 0.084 nan 8.210 nan 0.000 0.418 231 F N 2.139 121.784 119.950 -0.508 0.000 2.051 231 F HA -0.239 4.287 4.527 -0.002 0.000 0.296 231 F C 2.426 177.991 175.800 -0.392 0.000 1.122 231 F CA 1.867 59.399 58.000 -0.779 0.000 1.201 231 F CB -0.476 38.168 39.000 -0.592 0.000 0.978 231 F HN 0.018 nan 8.300 nan 0.000 0.472 232 E N -0.053 119.961 120.200 -0.310 0.000 2.118 232 E HA -0.267 4.081 4.350 -0.002 0.000 0.195 232 E C 2.192 178.560 176.600 -0.386 0.000 0.992 232 E CA 1.486 57.669 56.400 -0.361 0.000 0.804 232 E CB -0.210 29.417 29.700 -0.122 0.000 0.741 232 E HN 0.413 nan 8.360 nan 0.000 0.458 233 K N -0.314 119.855 120.400 -0.386 0.000 2.137 233 K HA -0.081 4.238 4.320 -0.002 0.000 0.202 233 K C 1.631 177.800 176.600 -0.718 0.000 1.052 233 K CA 0.986 56.958 56.287 -0.525 0.000 0.961 233 K CB 0.268 32.413 32.500 -0.592 0.000 0.741 233 K HN 0.219 nan 8.250 nan 0.000 0.452 234 H N -2.275 116.491 119.070 -0.507 0.000 2.788 234 H HA 0.075 4.630 4.556 -0.002 0.000 0.262 234 H C 0.590 175.335 175.328 -0.972 0.000 0.968 234 H CA 0.508 56.094 56.048 -0.770 0.000 1.218 234 H CB 0.629 29.762 29.762 -1.049 0.000 1.443 234 H HN 0.183 nan 8.280 nan 0.000 0.478 235 Y N 0.340 120.457 120.300 -0.305 0.000 2.432 235 Y HA 0.215 4.764 4.550 -0.002 0.000 0.252 235 Y C 2.229 177.905 175.900 -0.373 0.000 1.097 235 Y CA -0.388 57.565 58.100 -0.246 0.000 1.250 235 Y CB 0.595 38.904 38.460 -0.252 0.000 1.245 235 Y HN -0.115 nan 8.280 nan 0.000 0.522 236 K N 0.529 120.449 120.400 -0.800 0.000 2.063 236 K HA -0.163 4.156 4.320 -0.002 0.000 0.208 236 K C 1.586 178.080 176.600 -0.178 0.000 1.048 236 K CA 2.055 57.843 56.287 -0.832 0.000 0.928 236 K CB -0.088 31.842 32.500 -0.951 0.000 0.713 236 K HN 0.213 nan 8.250 nan 0.000 0.442 237 T N 1.341 115.804 114.554 -0.152 0.000 2.684 237 T HA -0.144 4.205 4.350 -0.002 0.000 0.267 237 T C 1.224 175.929 174.700 0.009 0.000 1.036 237 T CA 1.732 63.794 62.100 -0.063 0.000 1.148 237 T CB -0.343 68.473 68.868 -0.087 0.000 0.863 237 T HN 0.309 nan 8.240 nan 0.000 0.436 238 D N 0.210 120.666 120.400 0.093 0.000 2.117 238 D HA 0.009 4.648 4.640 -0.002 0.000 0.198 238 D C 1.835 178.275 176.300 0.232 0.000 0.982 238 D CA 0.657 54.728 54.000 0.119 0.000 0.828 238 D CB -0.402 40.586 40.800 0.312 0.000 0.967 238 D HN 0.271 nan 8.370 nan 0.000 0.464 239 F N 1.622 121.695 119.950 0.205 0.000 2.095 239 F HA -0.152 4.374 4.527 -0.002 0.000 0.298 239 F C 2.166 178.106 175.800 0.233 0.000 1.104 239 F CA 1.113 59.301 58.000 0.314 0.000 1.232 239 F CB -0.353 38.950 39.000 0.504 0.000 0.987 239 F HN -0.102 nan 8.300 nan 0.000 0.475 240 D N -0.133 120.470 120.400 0.338 0.000 2.117 240 D HA -0.186 4.452 4.640 -0.002 0.000 0.197 240 D C 2.204 178.559 176.300 0.093 0.000 0.987 240 D CA 1.118 55.245 54.000 0.212 0.000 0.829 240 D CB -0.429 40.451 40.800 0.133 0.000 0.961 240 D HN 0.243 nan 8.370 nan 0.000 0.460 241 K N -0.127 120.249 120.400 -0.039 0.000 2.057 241 K HA -0.166 4.153 4.320 -0.002 0.000 0.207 241 K C 1.166 177.633 176.600 -0.222 0.000 1.049 241 K CA 1.051 57.206 56.287 -0.220 0.000 0.931 241 K CB -0.086 32.131 32.500 -0.472 0.000 0.714 241 K HN 0.138 nan 8.250 nan 0.000 0.440 242 Y N 1.286 121.626 120.300 0.066 0.000 2.470 242 Y HA 0.170 4.719 4.550 -0.002 0.000 0.284 242 Y C -0.032 175.901 175.900 0.055 0.000 1.188 242 Y CA -0.164 57.951 58.100 0.026 0.000 1.269 242 Y CB 0.378 38.809 38.460 -0.048 0.000 1.094 242 Y HN -0.013 nan 8.280 nan 0.000 0.518 243 K N 0.023 120.554 120.400 0.218 0.000 3.069 243 K HA -0.215 4.104 4.320 -0.002 0.000 0.267 243 K C -0.086 176.700 176.600 0.311 0.000 1.082 243 K CA 0.965 57.406 56.287 0.256 0.000 0.782 243 K CB -2.533 30.099 32.500 0.220 0.000 1.230 243 K HN 0.650 nan 8.250 nan 0.000 0.488 244 I N -3.643 117.076 120.570 0.249 0.000 3.217 244 I HA 0.863 5.032 4.170 -0.002 0.000 0.308 244 I C 0.142 176.536 176.117 0.462 0.000 1.091 244 I CA -1.179 60.155 61.300 0.058 0.000 1.013 244 I CB 1.563 39.393 38.000 -0.283 0.000 1.250 244 I HN 0.082 nan 8.210 nan 0.000 0.496 245 W N 0.547 122.083 121.300 0.393 0.000 3.042 245 W HA 0.686 5.345 4.660 -0.002 0.000 0.342 245 W C -2.227 174.515 176.519 0.372 0.000 1.240 245 W CA -1.214 56.396 57.345 0.442 0.000 1.166 245 W CB 0.420 29.981 29.460 0.169 0.000 1.469 245 W HN 0.621 nan 8.180 nan 0.000 0.579 246 Y N 1.226 121.605 120.300 0.131 0.000 2.391 246 Y HA 0.671 5.220 4.550 -0.002 0.000 0.341 246 Y C -1.046 174.783 175.900 -0.118 0.000 0.965 246 Y CA -1.432 56.528 58.100 -0.233 0.000 1.067 246 Y CB 1.866 39.783 38.460 -0.906 0.000 1.199 246 Y HN 0.664 nan 8.280 nan 0.000 0.450 247 E N 4.444 124.046 120.200 -0.997 0.000 2.321 247 E HA 0.136 4.485 4.350 -0.002 0.000 0.278 247 E C -1.661 174.585 176.600 -0.590 0.000 0.902 247 E CA -1.004 54.994 56.400 -0.669 0.000 0.758 247 E CB 1.677 31.328 29.700 -0.081 0.000 1.213 247 E HN 0.702 nan 8.360 nan 0.000 0.426 248 H N 3.459 122.247 119.070 -0.470 0.000 2.511 248 H HA 0.473 5.027 4.556 -0.002 0.000 0.346 248 H C -0.815 174.458 175.328 -0.091 0.000 1.128 248 H CA 0.128 56.062 56.048 -0.189 0.000 1.342 248 H CB 0.960 30.686 29.762 -0.059 0.000 1.470 248 H HN 0.493 nan 8.280 nan 0.000 0.546 249 R N 3.490 123.503 120.500 -0.812 0.000 2.698 249 R HA 0.324 4.663 4.340 -0.002 0.000 0.275 249 R C -0.614 175.347 176.300 -0.565 0.000 1.001 249 R CA -0.898 54.892 56.100 -0.518 0.000 0.896 249 R CB 2.162 32.261 30.300 -0.334 0.000 1.218 249 R HN 0.508 nan 8.270 nan 0.000 0.462 250 L N 3.381 124.451 121.223 -0.256 0.000 2.453 250 L HA 0.046 4.385 4.340 -0.002 0.000 0.272 250 L C 1.738 178.548 176.870 -0.100 0.000 1.182 250 L CA 0.051 54.824 54.840 -0.111 0.000 0.858 250 L CB 0.416 42.460 42.059 -0.026 0.000 1.120 250 L HN 0.695 nan 8.230 nan 0.000 0.474 251 I N 2.401 122.951 120.570 -0.033 0.000 2.185 251 I HA -0.334 3.835 4.170 -0.002 0.000 0.246 251 I C 2.114 178.244 176.117 0.021 0.000 1.088 251 I CA 2.060 63.379 61.300 0.032 0.000 1.347 251 I CB -0.295 37.747 38.000 0.071 0.000 1.041 251 I HN 0.877 nan 8.210 nan 0.000 0.415 252 D N -0.727 119.673 120.400 0.000 0.000 2.144 252 D HA -0.206 4.432 4.640 -0.002 0.000 0.200 252 D C 1.607 177.880 176.300 -0.044 0.000 0.978 252 D CA 1.393 55.389 54.000 -0.006 0.000 0.833 252 D CB -0.932 39.864 40.800 -0.006 0.000 0.961 252 D HN 0.370 nan 8.370 nan 0.000 0.470 253 D N -0.054 120.302 120.400 -0.074 0.000 2.144 253 D HA -0.108 4.531 4.640 -0.002 0.000 0.200 253 D C 2.012 178.204 176.300 -0.179 0.000 0.978 253 D CA 0.742 54.674 54.000 -0.113 0.000 0.833 253 D CB -0.264 40.464 40.800 -0.120 0.000 0.961 253 D HN 0.175 nan 8.370 nan 0.000 0.470 254 M N 1.159 120.633 119.600 -0.209 0.000 2.086 254 M HA -0.150 4.329 4.480 -0.002 0.000 0.261 254 M C 2.187 178.267 176.300 -0.367 0.000 1.067 254 M CA 1.223 56.305 55.300 -0.364 0.000 1.116 254 M CB -0.522 31.872 32.600 -0.343 0.000 1.348 254 M HN 0.002 nan 8.290 nan 0.000 0.407 255 V N -1.201 118.626 119.914 -0.146 0.000 2.407 255 V HA -0.112 4.007 4.120 -0.002 0.000 0.248 255 V C 2.308 178.369 176.094 -0.056 0.000 1.055 255 V CA 1.754 64.030 62.300 -0.040 0.000 1.049 255 V CB -2.376 29.518 31.823 0.119 0.000 0.662 255 V HN 0.490 nan 8.190 nan 0.000 0.455 256 A N -0.004 122.769 122.820 -0.078 0.000 1.898 256 A HA -0.218 4.100 4.320 -0.002 0.000 0.216 256 A C 2.387 179.912 177.584 -0.098 0.000 1.181 256 A CA 1.871 53.869 52.037 -0.065 0.000 0.620 256 A CB -0.669 18.290 19.000 -0.068 0.000 0.819 256 A HN 0.685 nan 8.150 nan 0.000 0.442 257 Q N -0.049 119.639 119.800 -0.188 0.000 2.096 257 Q HA -0.147 4.191 4.340 -0.002 0.000 0.204 257 Q C 1.906 177.772 176.000 -0.222 0.000 0.982 257 Q CA 2.144 57.797 55.803 -0.250 0.000 0.850 257 Q CB -0.243 28.249 28.738 -0.410 0.000 0.901 257 Q HN 0.387 nan 8.270 nan 0.000 0.422 258 V N 1.027 120.790 119.914 -0.251 0.000 2.295 258 V HA -0.254 3.865 4.120 -0.002 0.000 0.246 258 V C 2.342 178.599 176.094 0.272 0.000 1.049 258 V CA 1.492 63.750 62.300 -0.070 0.000 1.024 258 V CB -0.610 31.097 31.823 -0.193 0.000 0.648 258 V HN 0.401 nan 8.190 nan 0.000 0.447 259 L N 0.334 121.701 121.223 0.240 0.000 2.127 259 L HA -0.156 4.182 4.340 -0.002 0.000 0.211 259 L C 2.248 179.218 176.870 0.166 0.000 1.089 259 L CA 2.025 57.030 54.840 0.276 0.000 0.757 259 L CB -0.641 41.469 42.059 0.085 0.000 0.899 259 L HN 0.258 nan 8.230 nan 0.000 0.434 260 K N -0.834 119.622 120.400 0.092 0.000 2.444 260 K HA 0.068 4.387 4.320 -0.002 0.000 0.193 260 K C 0.882 177.534 176.600 0.087 0.000 1.024 260 K CA 0.435 56.748 56.287 0.043 0.000 1.077 260 K CB 0.157 32.649 32.500 -0.013 0.000 0.833 260 K HN 0.519 nan 8.250 nan 0.000 0.517 261 S N -0.512 115.291 115.700 0.171 0.000 2.661 261 S HA 0.069 4.538 4.470 -0.002 0.000 0.265 261 S C 0.742 175.510 174.600 0.280 0.000 1.225 261 S CA -0.209 58.100 58.200 0.181 0.000 0.986 261 S CB 1.457 64.770 63.200 0.189 0.000 1.008 261 S HN 0.183 nan 8.310 nan 0.000 0.565 262 S N -0.901 114.931 115.700 0.220 0.000 2.602 262 S HA 0.560 5.029 4.470 -0.002 0.000 0.240 262 S C 1.119 175.801 174.600 0.138 0.000 0.992 262 S CA -0.063 58.258 58.200 0.203 0.000 0.971 262 S CB -1.119 62.161 63.200 0.133 0.000 0.855 262 S HN 1.994 nan 8.310 nan 0.000 0.481 263 G N 1.087 109.938 108.800 0.085 0.000 2.645 263 G HA2 0.281 4.240 3.960 -0.002 0.000 0.239 263 G HA3 0.281 4.240 3.960 -0.002 0.000 0.239 263 G C 0.500 175.209 174.900 -0.319 0.000 1.331 263 G CA -0.109 44.830 45.100 -0.270 0.000 0.890 263 G HN 1.897 nan 8.290 nan 0.000 0.572 264 G N -2.356 105.966 108.800 -0.797 0.000 2.248 264 G HA2 0.405 4.364 3.960 -0.002 0.000 0.252 264 G HA3 0.405 4.364 3.960 -0.002 0.000 0.252 264 G C 0.126 174.182 174.900 -1.407 0.000 1.085 264 G CA 1.064 45.425 45.100 -1.231 0.000 0.845 264 G HN 2.417 nan 8.290 nan 0.000 0.494 265 F N -3.007 116.255 119.950 -1.146 0.000 2.741 265 F HA 0.780 5.306 4.527 -0.002 0.000 0.313 265 F C -0.543 175.311 175.800 0.091 0.000 1.153 265 F CA -1.939 55.821 58.000 -0.400 0.000 0.931 265 F CB 0.953 39.909 39.000 -0.073 0.000 1.335 265 F HN 0.186 nan 8.300 nan 0.000 0.460 266 V N 1.471 121.736 119.914 0.585 0.000 2.472 266 V HA 0.313 4.432 4.120 -0.002 0.000 0.290 266 V C -1.464 175.020 176.094 0.650 0.000 1.037 266 V CA -0.339 62.297 62.300 0.561 0.000 0.908 266 V CB 1.576 33.712 31.823 0.522 0.000 0.985 266 V HN 0.811 nan 8.190 nan 0.000 0.454 267 W N 5.007 126.502 121.300 0.326 0.000 2.393 267 W HA 0.745 5.404 4.660 -0.002 0.000 0.315 267 W C -0.145 176.477 176.519 0.172 0.000 1.009 267 W CA -1.795 55.727 57.345 0.294 0.000 1.313 267 W CB 1.129 30.770 29.460 0.302 0.000 1.269 267 W HN 0.690 nan 8.180 nan 0.000 0.420 268 A N 5.236 128.317 122.820 0.435 0.000 2.347 268 A HA 0.589 4.908 4.320 -0.002 0.000 0.287 268 A C -0.536 177.177 177.584 0.215 0.000 1.199 268 A CA 0.012 52.187 52.037 0.230 0.000 0.851 268 A CB -0.139 18.863 19.000 0.003 0.000 1.118 268 A HN 0.580 nan 8.150 nan 0.000 0.525 269 C N 2.781 122.150 119.300 0.115 0.000 2.456 269 C HA 0.481 4.940 4.460 -0.002 0.000 0.325 269 C C 0.731 175.718 174.990 -0.005 0.000 1.217 269 C CA -0.872 58.098 59.018 -0.081 0.000 1.687 269 C CB 1.382 28.852 27.740 -0.451 0.000 2.270 269 C HN 0.945 nan 8.230 nan 0.000 0.499 270 K N 1.591 121.954 120.400 -0.061 0.000 2.230 270 K HA 0.025 4.344 4.320 -0.002 0.000 0.253 270 K C 1.252 177.766 176.600 -0.145 0.000 1.008 270 K CA -0.176 56.037 56.287 -0.124 0.000 0.910 270 K CB 0.389 32.758 32.500 -0.218 0.000 0.994 270 K HN 0.592 nan 8.250 nan 0.000 0.495 271 N N 1.080 119.692 118.700 -0.148 0.000 2.036 271 N HA -0.274 4.465 4.740 -0.002 0.000 0.199 271 N C 1.680 177.142 175.510 -0.079 0.000 1.036 271 N CA 1.858 54.790 53.050 -0.196 0.000 0.870 271 N CB -0.363 38.005 38.487 -0.198 0.000 1.055 271 N HN 0.574 nan 8.380 nan 0.000 0.436 272 Y N 1.705 121.980 120.300 -0.042 0.000 2.145 272 Y HA -0.165 4.384 4.550 -0.002 0.000 0.286 272 Y C 2.045 177.907 175.900 -0.065 0.000 1.145 272 Y CA 1.985 60.095 58.100 0.017 0.000 1.148 272 Y CB -0.529 37.920 38.460 -0.018 0.000 0.981 272 Y HN 0.130 nan 8.280 nan 0.000 0.507 273 D N -0.520 119.838 120.400 -0.069 0.000 2.144 273 D HA -0.157 4.482 4.640 -0.002 0.000 0.199 273 D C 2.318 178.419 176.300 -0.331 0.000 0.984 273 D CA 1.472 55.359 54.000 -0.189 0.000 0.834 273 D CB -0.777 39.965 40.800 -0.098 0.000 0.955 273 D HN 0.556 nan 8.370 nan 0.000 0.465 274 G N 0.771 109.379 108.800 -0.319 0.000 2.422 274 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.218 274 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.218 274 G C 1.434 176.143 174.900 -0.319 0.000 1.146 274 G CA 1.049 45.931 45.100 -0.364 0.000 0.769 274 G HN 0.213 nan 8.290 nan 0.000 0.547 275 D N 0.091 120.312 120.400 -0.298 0.000 2.078 275 D HA -0.116 4.523 4.640 -0.002 0.000 0.193 275 D C 2.677 178.823 176.300 -0.257 0.000 0.990 275 D CA 1.293 55.142 54.000 -0.253 0.000 0.827 275 D CB -0.305 40.381 40.800 -0.191 0.000 0.975 275 D HN 0.142 nan 8.370 nan 0.000 0.451 276 V N 0.586 120.284 119.914 -0.360 0.000 2.261 276 V HA -0.213 3.906 4.120 -0.002 0.000 0.246 276 V C 2.496 178.484 176.094 -0.176 0.000 1.047 276 V CA 1.674 63.803 62.300 -0.286 0.000 1.015 276 V CB -0.693 30.909 31.823 -0.368 0.000 0.642 276 V HN 0.287 nan 8.190 nan 0.000 0.446 277 Q N 0.566 120.237 119.800 -0.215 0.000 2.224 277 Q HA -0.113 4.226 4.340 -0.002 0.000 0.203 277 Q C 2.523 178.446 176.000 -0.129 0.000 0.970 277 Q CA 1.750 57.454 55.803 -0.164 0.000 0.865 277 Q CB -0.726 27.774 28.738 -0.396 0.000 0.922 277 Q HN 0.834 nan 8.270 nan 0.000 0.445 278 S N 0.391 115.984 115.700 -0.178 0.000 2.423 278 S HA -0.115 4.353 4.470 -0.002 0.000 0.231 278 S C 1.230 175.821 174.600 -0.015 0.000 1.014 278 S CA 1.141 59.280 58.200 -0.102 0.000 0.965 278 S CB -0.018 63.101 63.200 -0.135 0.000 0.785 278 S HN 0.122 nan 8.310 nan 0.000 0.495 279 D N 1.419 121.805 120.400 -0.024 0.000 2.234 279 D HA 0.210 4.849 4.640 -0.002 0.000 0.205 279 D C 1.725 178.063 176.300 0.064 0.000 0.962 279 D CA 0.526 54.534 54.000 0.014 0.000 0.855 279 D CB -0.242 40.549 40.800 -0.015 0.000 0.951 279 D HN 0.433 nan 8.370 nan 0.000 0.500 280 I N 0.166 120.784 120.570 0.081 0.000 2.252 280 I HA -0.188 3.980 4.170 -0.002 0.000 0.245 280 I C 2.197 178.479 176.117 0.274 0.000 1.102 280 I CA 0.598 61.988 61.300 0.150 0.000 1.385 280 I CB 0.024 38.129 38.000 0.175 0.000 1.064 280 I HN 0.022 nan 8.210 nan 0.000 0.414 281 L N 0.355 121.743 121.223 0.274 0.000 2.027 281 L HA -0.202 4.136 4.340 -0.002 0.000 0.206 281 L C 2.869 180.012 176.870 0.455 0.000 1.074 281 L CA 1.436 56.496 54.840 0.366 0.000 0.745 281 L CB -0.697 41.492 42.059 0.216 0.000 0.898 281 L HN 0.243 nan 8.230 nan 0.000 0.433 282 A N -0.434 122.547 122.820 0.268 0.000 1.877 282 A HA -0.301 4.017 4.320 -0.002 0.000 0.216 282 A C 2.170 179.885 177.584 0.218 0.000 1.186 282 A CA 2.008 54.179 52.037 0.224 0.000 0.620 282 A CB -0.581 18.487 19.000 0.114 0.000 0.822 282 A HN 0.399 nan 8.150 nan 0.000 0.443 283 Q N -0.213 119.681 119.800 0.157 0.000 2.079 283 Q HA -0.011 4.328 4.340 -0.002 0.000 0.200 283 Q C 1.941 177.994 176.000 0.087 0.000 0.974 283 Q CA 2.041 57.900 55.803 0.094 0.000 0.840 283 Q CB -0.961 27.806 28.738 0.049 0.000 0.898 283 Q HN 0.507 nan 8.270 nan 0.000 0.430 284 G N -1.037 107.842 108.800 0.132 0.000 2.422 284 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.218 284 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.218 284 G C 0.906 175.774 174.900 -0.054 0.000 1.146 284 G CA 0.639 45.706 45.100 -0.055 0.000 0.769 284 G HN 0.399 nan 8.290 nan 0.000 0.547 285 F N 0.574 120.695 119.950 0.285 0.000 2.661 285 F HA 0.305 4.830 4.527 -0.002 0.000 0.298 285 F C 2.147 178.002 175.800 0.090 0.000 1.137 285 F CA 0.908 59.041 58.000 0.222 0.000 1.454 285 F CB 0.707 39.828 39.000 0.202 0.000 1.103 285 F HN 0.319 nan 8.300 nan 0.000 0.577 286 G N -1.603 107.310 108.800 0.189 0.000 3.876 286 G HA2 0.018 3.977 3.960 -0.002 0.000 0.203 286 G HA3 0.018 3.977 3.960 -0.002 0.000 0.203 286 G C 0.017 174.948 174.900 0.052 0.000 1.162 286 G CA 0.156 45.312 45.100 0.092 0.000 0.903 286 G HN 0.326 nan 8.290 nan 0.000 0.390 287 S N -0.932 114.810 115.700 0.069 0.000 2.543 287 S HA 0.543 5.012 4.470 -0.002 0.000 0.274 287 S C 0.680 175.301 174.600 0.035 0.000 1.149 287 S CA -0.252 57.964 58.200 0.026 0.000 0.866 287 S CB 1.038 64.234 63.200 -0.007 0.000 1.111 287 S HN 0.490 nan 8.310 nan 0.000 0.457 288 L N 3.119 124.351 121.223 0.015 0.000 2.275 288 L HA 0.140 4.479 4.340 -0.002 0.000 0.215 288 L C 2.383 179.269 176.870 0.028 0.000 1.119 288 L CA 1.412 56.269 54.840 0.028 0.000 0.790 288 L CB -0.387 41.680 42.059 0.013 0.000 0.919 288 L HN 0.880 nan 8.230 nan 0.000 0.443 289 G N -0.530 108.254 108.800 -0.026 0.000 2.920 289 G HA2 0.093 4.051 3.960 -0.002 0.000 0.208 289 G HA3 0.093 4.051 3.960 -0.002 0.000 0.208 289 G C 0.858 175.757 174.900 -0.001 0.000 1.159 289 G CA -0.176 44.901 45.100 -0.038 0.000 0.784 289 G HN 0.219 nan 8.290 nan 0.000 0.535 290 L N 0.939 122.154 121.223 -0.014 0.000 2.719 290 L HA 0.595 4.934 4.340 -0.002 0.000 0.236 290 L C -0.252 176.575 176.870 -0.072 0.000 1.221 290 L CA -0.208 54.591 54.840 -0.068 0.000 1.048 290 L CB 0.448 42.479 42.059 -0.046 0.000 1.364 290 L HN 0.151 nan 8.230 nan 0.000 0.447 291 M N 1.160 120.722 119.600 -0.062 0.000 2.413 291 M HA 0.424 4.903 4.480 -0.002 0.000 0.287 291 M C -0.725 175.560 176.300 -0.026 0.000 1.186 291 M CA -0.287 54.987 55.300 -0.044 0.000 0.927 291 M CB 2.570 35.177 32.600 0.012 0.000 1.715 291 M HN 0.206 nan 8.290 nan 0.000 0.478 292 T N 0.310 114.859 114.554 -0.008 0.000 2.928 292 T HA 0.703 5.052 4.350 -0.002 0.000 0.284 292 T C -0.437 174.295 174.700 0.054 0.000 1.008 292 T CA -0.728 61.412 62.100 0.067 0.000 1.057 292 T CB 1.610 70.563 68.868 0.141 0.000 1.018 292 T HN 0.618 nan 8.240 nan 0.000 0.493 293 S N 1.174 116.909 115.700 0.057 0.000 2.737 293 S HA 0.542 5.010 4.470 -0.002 0.000 0.269 293 S C -1.401 173.217 174.600 0.029 0.000 1.150 293 S CA -0.682 57.531 58.200 0.021 0.000 1.077 293 S CB 0.387 63.571 63.200 -0.026 0.000 1.075 293 S HN 0.741 nan 8.310 nan 0.000 0.476 294 V N 5.453 125.401 119.914 0.057 0.000 2.483 294 V HA 0.515 4.634 4.120 -0.002 0.000 0.297 294 V C -0.351 175.776 176.094 0.055 0.000 1.027 294 V CA -0.869 61.464 62.300 0.055 0.000 0.855 294 V CB 1.516 33.390 31.823 0.085 0.000 0.995 294 V HN 0.812 nan 8.190 nan 0.000 0.424 295 L N 6.967 128.188 121.223 -0.004 0.000 2.313 295 L HA 0.514 4.853 4.340 -0.002 0.000 0.282 295 L C -0.313 176.568 176.870 0.018 0.000 1.092 295 L CA 0.559 55.387 54.840 -0.020 0.000 0.831 295 L CB 1.085 43.110 42.059 -0.058 0.000 1.159 295 L HN 0.464 nan 8.230 nan 0.000 0.442 296 V N 5.562 125.527 119.914 0.084 0.000 2.357 296 V HA 0.310 4.428 4.120 -0.002 0.000 0.284 296 V C 0.118 176.268 176.094 0.093 0.000 1.018 296 V CA -0.677 61.691 62.300 0.114 0.000 0.841 296 V CB 1.038 33.038 31.823 0.294 0.000 0.991 296 V HN 0.919 nan 8.190 nan 0.000 0.437 297 C N 6.658 125.988 119.300 0.050 0.000 2.604 297 C HA 0.246 4.705 4.460 -0.002 0.000 0.396 297 C C -0.471 174.563 174.990 0.073 0.000 1.282 297 C CA -0.734 58.314 59.018 0.050 0.000 2.292 297 C CB 0.696 28.451 27.740 0.026 0.000 2.633 297 C HN 0.694 nan 8.230 nan 0.000 0.620 298 P HA -0.112 nan 4.420 nan 0.000 0.222 298 P C 0.959 178.283 177.300 0.039 0.000 1.147 298 P CA 1.286 64.426 63.100 0.067 0.000 0.790 298 P CB -0.088 31.645 31.700 0.054 0.000 0.780 299 D N -1.021 119.398 120.400 0.033 0.000 2.371 299 D HA -0.030 4.609 4.640 -0.002 0.000 0.221 299 D C 1.451 177.775 176.300 0.040 0.000 0.986 299 D CA 0.927 54.941 54.000 0.024 0.000 0.899 299 D CB -1.336 39.477 40.800 0.022 0.000 0.902 299 D HN 0.176 nan 8.370 nan 0.000 0.530 300 G N 0.968 109.804 108.800 0.060 0.000 2.187 300 G HA2 -0.407 3.551 3.960 -0.002 0.000 0.261 300 G HA3 -0.407 3.551 3.960 -0.002 0.000 0.261 300 G C 0.806 175.777 174.900 0.117 0.000 1.000 300 G CA 0.962 46.111 45.100 0.082 0.000 0.718 300 G HN 0.596 nan 8.290 nan 0.000 0.519 301 K N -1.476 118.996 120.400 0.120 0.000 2.493 301 K HA 0.160 4.478 4.320 -0.002 0.000 0.201 301 K C 0.468 177.219 176.600 0.252 0.000 1.355 301 K CA 0.781 57.176 56.287 0.180 0.000 0.953 301 K CB 0.658 33.217 32.500 0.098 0.000 1.316 301 K HN 0.257 nan 8.250 nan 0.000 0.522 302 T N 2.951 117.574 114.554 0.115 0.000 2.837 302 T HA 0.495 4.844 4.350 -0.002 0.000 0.285 302 T C -0.113 174.563 174.700 -0.040 0.000 0.984 302 T CA -0.585 61.553 62.100 0.064 0.000 1.049 302 T CB 1.174 70.062 68.868 0.034 0.000 0.947 302 T HN 0.352 nan 8.240 nan 0.000 0.472 303 I N -0.778 119.738 120.570 -0.090 0.000 3.095 303 I HA 0.761 4.930 4.170 -0.002 0.000 0.310 303 I C -1.244 174.829 176.117 -0.072 0.000 1.196 303 I CA -0.987 60.227 61.300 -0.143 0.000 0.985 303 I CB 2.767 40.562 38.000 -0.341 0.000 1.250 303 I HN 0.499 nan 8.210 nan 0.000 0.446 304 E N 3.487 123.649 120.200 -0.064 0.000 2.283 304 E HA 0.637 4.986 4.350 -0.002 0.000 0.258 304 E C -1.612 174.959 176.600 -0.048 0.000 0.893 304 E CA -0.789 55.577 56.400 -0.057 0.000 0.798 304 E CB 1.979 31.637 29.700 -0.070 0.000 1.242 304 E HN 0.940 nan 8.360 nan 0.000 0.414 305 A N 4.466 127.264 122.820 -0.037 0.000 2.301 305 A HA 0.555 4.874 4.320 -0.002 0.000 0.312 305 A C -0.263 177.310 177.584 -0.017 0.000 1.182 305 A CA -0.434 51.598 52.037 -0.008 0.000 0.826 305 A CB 0.682 19.694 19.000 0.020 0.000 1.134 305 A HN 0.756 nan 8.150 nan 0.000 0.501 306 E N 0.717 120.911 120.200 -0.010 0.000 2.429 306 E HA 0.701 5.050 4.350 -0.002 0.000 0.276 306 E C -0.862 175.726 176.600 -0.021 0.000 0.953 306 E CA -1.047 55.327 56.400 -0.042 0.000 0.787 306 E CB 1.930 31.568 29.700 -0.103 0.000 1.307 306 E HN 0.715 nan 8.360 nan 0.000 0.458 307 A N 0.953 123.727 122.820 -0.076 0.000 2.294 307 A HA 0.595 4.914 4.320 -0.002 0.000 0.316 307 A C 0.390 177.785 177.584 -0.315 0.000 1.359 307 A CA -0.097 51.840 52.037 -0.166 0.000 0.956 307 A CB 0.335 19.225 19.000 -0.184 0.000 1.155 307 A HN 0.691 nan 8.150 nan 0.000 0.544 308 A N 2.665 125.354 122.820 -0.217 0.000 2.327 308 A HA 0.388 4.707 4.320 -0.002 0.000 0.228 308 A C 0.756 178.267 177.584 -0.122 0.000 1.275 308 A CA 0.462 52.401 52.037 -0.164 0.000 0.875 308 A CB -0.895 18.050 19.000 -0.091 0.000 0.925 308 A HN 1.034 nan 8.150 nan 0.000 0.493 309 H N -2.998 116.059 119.070 -0.021 0.000 2.889 309 H HA 0.740 5.294 4.556 -0.002 0.000 0.279 309 H C 0.855 176.161 175.328 -0.036 0.000 1.553 309 H CA -0.587 55.446 56.048 -0.025 0.000 1.593 309 H CB -0.404 29.350 29.762 -0.013 0.000 1.718 309 H HN 0.052 nan 8.280 nan 0.000 0.901 310 G N -1.518 107.432 108.800 0.250 0.000 2.621 310 G HA2 0.294 4.253 3.960 -0.002 0.000 0.271 310 G HA3 0.294 4.253 3.960 -0.002 0.000 0.271 310 G C 0.602 175.603 174.900 0.168 0.000 1.236 310 G CA -0.143 45.033 45.100 0.125 0.000 0.958 310 G HN 0.956 nan 8.290 nan 0.000 0.512 311 T N -2.941 111.643 114.554 0.050 0.000 3.144 311 T HA 0.188 4.537 4.350 -0.002 0.000 0.249 311 T C 0.704 175.412 174.700 0.012 0.000 1.089 311 T CA 0.369 62.480 62.100 0.019 0.000 0.989 311 T CB -0.272 68.565 68.868 -0.051 0.000 0.992 311 T HN 1.265 nan 8.240 nan 0.000 0.540 312 V N 1.802 121.710 119.914 -0.008 0.000 5.915 312 V HA -0.272 3.846 4.120 -0.002 0.000 0.250 312 V C 1.695 177.804 176.094 0.024 0.000 0.647 312 V CA 0.978 63.231 62.300 -0.078 0.000 0.573 312 V CB -3.312 28.410 31.823 -0.167 0.000 0.266 312 V HN 0.700 nan 8.190 nan 0.000 0.580 313 T N 0.462 115.052 114.554 0.060 0.000 2.720 313 T HA -0.258 4.091 4.350 -0.002 0.000 0.268 313 T C 1.885 176.702 174.700 0.194 0.000 1.037 313 T CA 2.086 64.281 62.100 0.157 0.000 1.144 313 T CB -0.145 68.800 68.868 0.128 0.000 0.864 313 T HN 0.623 nan 8.240 nan 0.000 0.444 314 R N 0.871 121.443 120.500 0.120 0.000 2.094 314 R HA -0.074 4.265 4.340 -0.002 0.000 0.239 314 R C 2.256 178.722 176.300 0.277 0.000 1.137 314 R CA 1.764 57.960 56.100 0.160 0.000 0.943 314 R CB -1.095 29.281 30.300 0.128 0.000 0.850 314 R HN 0.678 nan 8.270 nan 0.000 0.433 315 H N -2.169 116.974 119.070 0.122 0.000 2.423 315 H HA -0.144 4.411 4.556 -0.002 0.000 0.297 315 H C 1.619 177.068 175.328 0.202 0.000 1.075 315 H CA 1.030 57.162 56.048 0.140 0.000 1.342 315 H CB -0.082 29.756 29.762 0.126 0.000 1.395 315 H HN 0.184 nan 8.280 nan 0.000 0.530 316 Y N 2.180 122.612 120.300 0.220 0.000 2.224 316 Y HA -0.205 4.344 4.550 -0.002 0.000 0.289 316 Y C 2.205 178.218 175.900 0.188 0.000 1.146 316 Y CA 1.051 59.263 58.100 0.186 0.000 1.182 316 Y CB -0.045 38.494 38.460 0.131 0.000 0.983 316 Y HN -0.033 nan 8.280 nan 0.000 0.524 317 R N 0.519 121.070 120.500 0.085 0.000 2.096 317 R HA -0.122 4.216 4.340 -0.002 0.000 0.235 317 R C 1.965 178.245 176.300 -0.034 0.000 1.127 317 R CA 1.351 57.435 56.100 -0.026 0.000 0.968 317 R CB -0.706 29.624 30.300 0.051 0.000 0.861 317 R HN 0.440 nan 8.270 nan 0.000 0.440 318 E N -0.228 120.000 120.200 0.046 0.000 2.072 318 E HA -0.170 4.179 4.350 -0.002 0.000 0.191 318 E C 1.944 178.559 176.600 0.024 0.000 0.985 318 E CA 1.026 57.448 56.400 0.037 0.000 0.801 318 E CB -0.424 29.314 29.700 0.062 0.000 0.750 318 E HN 0.488 nan 8.360 nan 0.000 0.452 319 H N 1.381 120.436 119.070 -0.025 0.000 2.353 319 H HA -0.044 4.510 4.556 -0.002 0.000 0.300 319 H C 1.917 177.185 175.328 -0.100 0.000 1.090 319 H CA 1.958 57.995 56.048 -0.018 0.000 1.327 319 H CB 0.101 29.887 29.762 0.040 0.000 1.383 319 H HN 0.095 nan 8.280 nan 0.000 0.508 320 Q N 0.033 119.671 119.800 -0.269 0.000 2.291 320 Q HA -0.091 4.248 4.340 -0.002 0.000 0.206 320 Q C 1.268 177.146 176.000 -0.203 0.000 0.976 320 Q CA 1.141 56.763 55.803 -0.303 0.000 0.875 320 Q CB 0.145 28.679 28.738 -0.341 0.000 0.927 320 Q HN 0.499 nan 8.270 nan 0.000 0.450 321 K N -0.505 119.805 120.400 -0.151 0.000 2.437 321 K HA 0.118 4.437 4.320 -0.002 0.000 0.198 321 K C 0.654 177.195 176.600 -0.099 0.000 1.024 321 K CA 0.399 56.627 56.287 -0.097 0.000 1.148 321 K CB 0.572 33.039 32.500 -0.056 0.000 0.860 321 K HN 0.283 nan 8.250 nan 0.000 0.515 322 G N 2.224 110.926 108.800 -0.163 0.000 2.153 322 G HA2 -0.320 3.638 3.960 -0.002 0.000 0.252 322 G HA3 -0.320 3.638 3.960 -0.002 0.000 0.252 322 G C -0.251 174.605 174.900 -0.073 0.000 0.994 322 G CA 0.066 45.082 45.100 -0.140 0.000 0.698 322 G HN 0.316 nan 8.290 nan 0.000 0.521 323 R N 0.893 121.363 120.500 -0.050 0.000 2.474 323 R HA 0.534 4.873 4.340 -0.002 0.000 0.295 323 R C -2.111 174.234 176.300 0.075 0.000 0.980 323 R CA -1.713 54.394 56.100 0.012 0.000 0.934 323 R CB 1.561 31.869 30.300 0.013 0.000 1.101 323 R HN 0.176 nan 8.270 nan 0.000 0.469 324 P HA 0.081 nan 4.420 nan 0.000 0.276 324 P C -0.679 176.694 177.300 0.122 0.000 1.244 324 P CA -0.245 62.943 63.100 0.146 0.000 0.801 324 P CB 1.263 33.029 31.700 0.109 0.000 1.006 325 T N -3.432 111.210 114.554 0.148 0.000 2.887 325 T HA 0.420 4.769 4.350 -0.002 0.000 0.292 325 T C -0.355 174.393 174.700 0.079 0.000 1.087 325 T CA -0.815 61.310 62.100 0.041 0.000 1.009 325 T CB 1.045 69.920 68.868 0.012 0.000 1.203 325 T HN 0.222 nan 8.240 nan 0.000 0.518 326 S N 0.911 116.596 115.700 -0.024 0.000 2.222 326 S HA 0.441 4.910 4.470 -0.002 0.000 0.173 326 S C -0.443 174.217 174.600 0.100 0.000 1.466 326 S CA -0.581 57.670 58.200 0.086 0.000 1.184 326 S CB -0.850 62.428 63.200 0.130 0.000 1.168 326 S HN 0.770 nan 8.310 nan 0.000 0.475 327 T N 3.480 118.156 114.554 0.204 0.000 2.806 327 T HA 0.266 4.615 4.350 -0.002 0.000 0.290 327 T C 0.130 174.913 174.700 0.139 0.000 0.966 327 T CA -0.560 61.699 62.100 0.265 0.000 1.060 327 T CB 0.628 69.692 68.868 0.328 0.000 0.927 327 T HN 0.459 nan 8.240 nan 0.000 0.485 328 N N 4.581 123.306 118.700 0.041 0.000 2.438 328 N HA 0.087 4.826 4.740 -0.002 0.000 0.267 328 N C -1.470 174.109 175.510 0.115 0.000 1.222 328 N CA -1.794 51.254 53.050 -0.004 0.000 0.930 328 N CB 1.044 39.483 38.487 -0.080 0.000 1.083 328 N HN 0.334 nan 8.380 nan 0.000 0.476 329 P HA 0.154 nan 4.420 nan 0.000 0.275 329 P C 1.446 178.957 177.300 0.352 0.000 1.310 329 P CA 0.079 63.375 63.100 0.328 0.000 0.904 329 P CB 0.557 32.482 31.700 0.376 0.000 1.381 330 I N 0.856 121.617 120.570 0.318 0.000 2.151 330 I HA -0.282 3.887 4.170 -0.002 0.000 0.243 330 I C 2.494 178.785 176.117 0.290 0.000 1.080 330 I CA 1.800 63.284 61.300 0.307 0.000 1.339 330 I CB -0.826 37.280 38.000 0.176 0.000 1.039 330 I HN -0.046 nan 8.210 nan 0.000 0.409 331 A N -0.005 122.965 122.820 0.249 0.000 1.933 331 A HA -0.191 4.128 4.320 -0.002 0.000 0.218 331 A C 2.485 180.277 177.584 0.348 0.000 1.175 331 A CA 2.190 54.382 52.037 0.259 0.000 0.628 331 A CB -0.666 18.541 19.000 0.346 0.000 0.814 331 A HN 0.400 nan 8.150 nan 0.000 0.444 332 S N -0.271 115.680 115.700 0.419 0.000 2.383 332 S HA -0.059 4.410 4.470 -0.002 0.000 0.227 332 S C 1.780 176.684 174.600 0.505 0.000 1.026 332 S CA 1.291 59.794 58.200 0.506 0.000 0.981 332 S CB -0.441 63.105 63.200 0.577 0.000 0.818 332 S HN 0.550 nan 8.310 nan 0.000 0.472 333 I N 0.321 121.153 120.570 0.437 0.000 2.226 333 I HA -0.168 4.000 4.170 -0.002 0.000 0.245 333 I C 1.767 178.110 176.117 0.377 0.000 1.100 333 I CA 1.266 62.785 61.300 0.366 0.000 1.374 333 I CB -0.344 37.843 38.000 0.311 0.000 1.057 333 I HN 0.205 nan 8.210 nan 0.000 0.413 334 F N 1.021 121.079 119.950 0.180 0.000 2.365 334 F HA -0.118 4.407 4.527 -0.002 0.000 0.300 334 F C 2.498 178.382 175.800 0.141 0.000 1.090 334 F CA 0.961 59.042 58.000 0.135 0.000 1.408 334 F CB -0.812 38.251 39.000 0.105 0.000 1.060 334 F HN 0.002 nan 8.300 nan 0.000 0.534 335 A N -0.946 122.074 122.820 0.333 0.000 1.898 335 A HA -0.193 4.126 4.320 -0.002 0.000 0.216 335 A C 2.042 179.692 177.584 0.110 0.000 1.181 335 A CA 1.377 53.534 52.037 0.201 0.000 0.620 335 A CB -1.324 17.822 19.000 0.243 0.000 0.819 335 A HN 0.490 nan 8.150 nan 0.000 0.442 336 W N 0.732 122.081 121.300 0.081 0.000 2.381 336 W HA -0.145 4.514 4.660 -0.002 0.000 0.301 336 W C 2.947 179.471 176.519 0.007 0.000 1.205 336 W CA 2.367 59.713 57.345 0.001 0.000 1.285 336 W CB -0.610 28.785 29.460 -0.109 0.000 1.133 336 W HN 0.502 nan 8.180 nan 0.000 0.521 337 T N -1.642 113.017 114.554 0.175 0.000 2.777 337 T HA -0.128 4.220 4.350 -0.002 0.000 0.266 337 T C 1.897 176.611 174.700 0.023 0.000 1.040 337 T CA 0.865 62.972 62.100 0.011 0.000 1.141 337 T CB -0.342 68.371 68.868 -0.258 0.000 0.868 337 T HN -0.082 nan 8.240 nan 0.000 0.444 338 R N 1.392 121.916 120.500 0.040 0.000 2.096 338 R HA 0.106 4.445 4.340 -0.002 0.000 0.235 338 R C 2.869 179.223 176.300 0.089 0.000 1.127 338 R CA 1.424 57.560 56.100 0.061 0.000 0.968 338 R CB -1.494 28.857 30.300 0.085 0.000 0.861 338 R HN 0.620 nan 8.270 nan 0.000 0.440 339 G N 0.794 109.646 108.800 0.087 0.000 2.404 339 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.215 339 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.215 339 G C 1.612 176.598 174.900 0.142 0.000 1.174 339 G CA 0.174 45.329 45.100 0.093 0.000 0.780 339 G HN 0.189 nan 8.290 nan 0.000 0.537 340 L N 0.176 121.496 121.223 0.161 0.000 2.093 340 L HA -0.015 4.324 4.340 -0.002 0.000 0.208 340 L C 2.736 179.685 176.870 0.132 0.000 1.085 340 L CA 1.333 56.277 54.840 0.173 0.000 0.755 340 L CB -0.332 41.872 42.059 0.240 0.000 0.904 340 L HN 0.364 nan 8.230 nan 0.000 0.435 341 E N -0.250 120.017 120.200 0.112 0.000 2.077 341 E HA -0.304 4.045 4.350 -0.002 0.000 0.193 341 E C 2.123 178.779 176.600 0.094 0.000 0.989 341 E CA 1.431 57.879 56.400 0.080 0.000 0.800 341 E CB 0.017 29.745 29.700 0.048 0.000 0.746 341 E HN 0.482 nan 8.360 nan 0.000 0.452 342 H N 0.173 119.264 119.070 0.035 0.000 2.357 342 H HA -0.044 4.511 4.556 -0.002 0.000 0.301 342 H C 2.101 177.453 175.328 0.039 0.000 1.082 342 H CA 1.967 58.034 56.048 0.032 0.000 1.342 342 H CB 0.024 29.808 29.762 0.037 0.000 1.389 342 H HN -0.016 nan 8.280 nan 0.000 0.511 343 R N 0.194 120.731 120.500 0.062 0.000 2.083 343 R HA -0.057 4.282 4.340 -0.002 0.000 0.237 343 R C 2.544 178.828 176.300 -0.026 0.000 1.137 343 R CA 1.812 57.924 56.100 0.019 0.000 0.951 343 R CB -1.146 29.200 30.300 0.077 0.000 0.851 343 R HN 0.442 nan 8.270 nan 0.000 0.434 344 G N 0.263 109.063 108.800 0.000 0.000 2.418 344 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.217 344 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.217 344 G C 1.233 176.106 174.900 -0.044 0.000 1.158 344 G CA 0.868 45.964 45.100 -0.006 0.000 0.771 344 G HN 0.371 nan 8.290 nan 0.000 0.545 345 K N -0.159 120.192 120.400 -0.082 0.000 2.057 345 K HA 0.106 4.425 4.320 -0.002 0.000 0.206 345 K C 2.473 178.990 176.600 -0.139 0.000 1.050 345 K CA 0.650 56.874 56.287 -0.106 0.000 0.935 345 K CB -0.250 32.181 32.500 -0.116 0.000 0.715 345 K HN 0.261 nan 8.250 nan 0.000 0.439 346 L N 0.924 122.018 121.223 -0.215 0.000 2.141 346 L HA -0.174 4.165 4.340 -0.002 0.000 0.209 346 L C 1.268 178.092 176.870 -0.076 0.000 1.094 346 L CA 0.982 55.723 54.840 -0.166 0.000 0.763 346 L CB -0.221 41.722 42.059 -0.193 0.000 0.908 346 L HN 0.151 nan 8.230 nan 0.000 0.437 347 D N -0.389 119.977 120.400 -0.057 0.000 2.354 347 D HA 0.080 4.719 4.640 -0.002 0.000 0.209 347 D C 1.497 177.784 176.300 -0.022 0.000 1.015 347 D CA 0.917 54.901 54.000 -0.026 0.000 0.867 347 D CB 0.419 41.212 40.800 -0.012 0.000 0.933 347 D HN 0.295 nan 8.370 nan 0.000 0.520 348 G N 1.844 110.626 108.800 -0.030 0.000 2.176 348 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.252 348 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.252 348 G C 0.150 175.042 174.900 -0.014 0.000 1.024 348 G CA -0.103 44.983 45.100 -0.022 0.000 0.755 348 G HN 0.278 nan 8.290 nan 0.000 0.507 349 N N 0.481 119.174 118.700 -0.011 0.000 2.602 349 N HA 0.227 4.966 4.740 -0.002 0.000 0.238 349 N C 1.665 177.177 175.510 0.004 0.000 1.084 349 N CA -0.381 52.667 53.050 -0.003 0.000 0.952 349 N CB 0.518 39.005 38.487 0.001 0.000 1.244 349 N HN 0.279 nan 8.380 nan 0.000 0.512 350 Q N 1.355 121.157 119.800 0.002 0.000 2.124 350 Q HA -0.126 4.212 4.340 -0.002 0.000 0.202 350 Q C 0.609 176.621 176.000 0.020 0.000 0.977 350 Q CA 1.341 57.148 55.803 0.007 0.000 0.850 350 Q CB 0.097 28.836 28.738 0.001 0.000 0.901 350 Q HN 0.615 nan 8.270 nan 0.000 0.429 351 D N 0.348 120.762 120.400 0.022 0.000 2.117 351 D HA -0.135 4.504 4.640 -0.002 0.000 0.197 351 D C 2.027 178.371 176.300 0.073 0.000 0.987 351 D CA 0.560 54.583 54.000 0.038 0.000 0.829 351 D CB -0.107 40.704 40.800 0.019 0.000 0.961 351 D HN 0.126 nan 8.370 nan 0.000 0.460 352 L N 1.004 122.261 121.223 0.058 0.000 2.056 352 L HA -0.074 4.265 4.340 -0.002 0.000 0.207 352 L C 2.197 179.146 176.870 0.132 0.000 1.078 352 L CA 1.217 56.115 54.840 0.097 0.000 0.749 352 L CB -0.486 41.606 42.059 0.056 0.000 0.901 352 L HN -0.034 nan 8.230 nan 0.000 0.433 353 I N -0.732 119.880 120.570 0.070 0.000 2.163 353 I HA -0.324 3.845 4.170 -0.002 0.000 0.243 353 I C 2.724 178.862 176.117 0.034 0.000 1.085 353 I CA 1.523 62.849 61.300 0.043 0.000 1.347 353 I CB -0.391 37.617 38.000 0.013 0.000 1.044 353 I HN 0.297 nan 8.210 nan 0.000 0.408 354 R N 0.510 121.036 120.500 0.043 0.000 2.096 354 R HA -0.219 4.120 4.340 -0.002 0.000 0.235 354 R C 2.415 178.731 176.300 0.027 0.000 1.127 354 R CA 1.547 57.661 56.100 0.023 0.000 0.968 354 R CB -0.313 30.006 30.300 0.031 0.000 0.861 354 R HN 0.263 nan 8.270 nan 0.000 0.440 355 F N 0.976 120.894 119.950 -0.052 0.000 2.102 355 F HA -0.116 4.410 4.527 -0.002 0.000 0.298 355 F C 2.094 177.837 175.800 -0.094 0.000 1.105 355 F CA 1.566 59.521 58.000 -0.074 0.000 1.239 355 F CB -0.614 38.352 39.000 -0.057 0.000 0.991 355 F HN 0.076 nan 8.300 nan 0.000 0.474 356 A N 0.183 122.939 122.820 -0.107 0.000 1.883 356 A HA -0.256 4.063 4.320 -0.002 0.000 0.217 356 A C 2.132 179.535 177.584 -0.301 0.000 1.186 356 A CA 1.998 53.903 52.037 -0.221 0.000 0.624 356 A CB -0.975 18.011 19.000 -0.024 0.000 0.822 356 A HN 0.642 nan 8.150 nan 0.000 0.444 357 Q N -1.098 118.584 119.800 -0.197 0.000 2.167 357 Q HA -0.104 4.235 4.340 -0.002 0.000 0.202 357 Q C 2.127 177.998 176.000 -0.215 0.000 0.970 357 Q CA 1.713 57.405 55.803 -0.184 0.000 0.855 357 Q CB -0.387 28.287 28.738 -0.107 0.000 0.911 357 Q HN 0.657 nan 8.270 nan 0.000 0.438 358 T N 1.534 115.944 114.554 -0.241 0.000 2.777 358 T HA -0.121 4.228 4.350 -0.002 0.000 0.266 358 T C 1.711 176.223 174.700 -0.313 0.000 1.040 358 T CA 0.878 62.836 62.100 -0.237 0.000 1.141 358 T CB -0.207 68.530 68.868 -0.218 0.000 0.868 358 T HN 0.115 nan 8.240 nan 0.000 0.444 359 L N 1.484 122.408 121.223 -0.499 0.000 2.083 359 L HA -0.012 4.326 4.340 -0.002 0.000 0.209 359 L C 2.217 178.880 176.870 -0.344 0.000 1.083 359 L CA 1.754 56.303 54.840 -0.487 0.000 0.752 359 L CB -0.718 40.928 42.059 -0.689 0.000 0.899 359 L HN 0.261 nan 8.230 nan 0.000 0.433 360 E N -0.683 119.263 120.200 -0.423 0.000 2.077 360 E HA -0.277 4.072 4.350 -0.002 0.000 0.193 360 E C 2.091 178.649 176.600 -0.069 0.000 0.989 360 E CA 1.238 57.349 56.400 -0.481 0.000 0.800 360 E CB -0.055 29.228 29.700 -0.695 0.000 0.746 360 E HN 0.254 nan 8.360 nan 0.000 0.452 361 K N 0.838 121.186 120.400 -0.087 0.000 2.057 361 K HA -0.107 4.212 4.320 -0.002 0.000 0.207 361 K C 1.892 178.491 176.600 -0.001 0.000 1.049 361 K CA 0.839 57.118 56.287 -0.013 0.000 0.931 361 K CB -0.365 32.109 32.500 -0.044 0.000 0.714 361 K HN -0.057 nan 8.250 nan 0.000 0.440 362 V N 0.100 119.980 119.914 -0.056 0.000 2.490 362 V HA -0.314 3.805 4.120 -0.002 0.000 0.250 362 V C 2.390 178.483 176.094 -0.002 0.000 1.061 362 V CA 1.748 64.017 62.300 -0.051 0.000 1.064 362 V CB -0.528 31.226 31.823 -0.114 0.000 0.670 362 V HN 0.450 nan 8.190 nan 0.000 0.461 363 C N -0.774 118.555 119.300 0.050 0.000 2.432 363 C HA -0.108 4.351 4.460 -0.002 0.000 0.277 363 C C 2.736 177.839 174.990 0.189 0.000 1.249 363 C CA 0.975 60.086 59.018 0.155 0.000 1.725 363 C CB -0.748 27.204 27.740 0.353 0.000 2.028 363 C HN 0.439 nan 8.230 nan 0.000 0.477 364 V N 0.894 120.920 119.914 0.186 0.000 2.295 364 V HA -0.224 3.895 4.120 -0.002 0.000 0.246 364 V C 2.342 178.502 176.094 0.109 0.000 1.049 364 V CA 2.057 64.444 62.300 0.146 0.000 1.024 364 V CB -0.790 31.114 31.823 0.136 0.000 0.648 364 V HN 0.609 nan 8.190 nan 0.000 0.447 365 E N -0.212 120.037 120.200 0.080 0.000 2.110 365 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 365 E C 2.266 178.910 176.600 0.072 0.000 0.988 365 E CA 1.738 58.174 56.400 0.061 0.000 0.804 365 E CB -0.303 29.416 29.700 0.033 0.000 0.745 365 E HN 0.579 nan 8.360 nan 0.000 0.458 366 T N 0.854 115.455 114.554 0.078 0.000 2.708 366 T HA -0.122 4.227 4.350 -0.002 0.000 0.266 366 T C 2.127 176.935 174.700 0.179 0.000 1.037 366 T CA 1.076 63.233 62.100 0.094 0.000 1.146 366 T CB -0.169 68.717 68.868 0.031 0.000 0.865 366 T HN -0.018 nan 8.240 nan 0.000 0.435 367 V N 1.668 121.713 119.914 0.218 0.000 2.307 367 V HA -0.150 3.969 4.120 -0.002 0.000 0.245 367 V C 2.416 178.593 176.094 0.139 0.000 1.045 367 V CA 1.636 64.062 62.300 0.211 0.000 1.024 367 V CB -0.603 31.326 31.823 0.177 0.000 0.651 367 V HN 0.566 nan 8.190 nan 0.000 0.449 368 E N 0.766 121.032 120.200 0.110 0.000 2.265 368 E HA -0.165 4.183 4.350 -0.002 0.000 0.196 368 E C 2.205 178.855 176.600 0.084 0.000 0.996 368 E CA 1.401 57.852 56.400 0.085 0.000 0.832 368 E CB -0.206 29.537 29.700 0.071 0.000 0.756 368 E HN 0.749 nan 8.360 nan 0.000 0.491 369 S N -0.856 114.899 115.700 0.091 0.000 2.522 369 S HA 0.113 4.582 4.470 -0.002 0.000 0.227 369 S C 1.593 176.251 174.600 0.097 0.000 0.986 369 S CA 0.538 58.787 58.200 0.082 0.000 0.929 369 S CB 0.509 63.752 63.200 0.071 0.000 0.769 369 S HN 0.366 nan 8.310 nan 0.000 0.529 370 G N 0.208 109.081 108.800 0.122 0.000 2.211 370 G HA2 0.007 3.966 3.960 -0.002 0.000 0.201 370 G HA3 0.007 3.966 3.960 -0.002 0.000 0.201 370 G C 0.118 175.120 174.900 0.170 0.000 0.997 370 G CA -0.248 44.938 45.100 0.142 0.000 0.652 370 G HN 1.263 nan 8.290 nan 0.000 0.500 371 A N 1.046 123.982 122.820 0.195 0.000 2.269 371 A HA 0.889 5.208 4.320 -0.002 0.000 0.302 371 A C 0.265 178.077 177.584 0.380 0.000 1.266 371 A CA 0.735 52.934 52.037 0.270 0.000 0.894 371 A CB -0.036 19.118 19.000 0.255 0.000 1.147 371 A HN 1.614 nan 8.150 nan 0.000 0.537 372 M N 1.032 120.771 119.600 0.232 0.000 2.880 372 M HA 0.609 5.088 4.480 -0.002 0.000 0.269 372 M C -0.402 175.783 176.300 -0.191 0.000 1.248 372 M CA -0.673 54.558 55.300 -0.115 0.000 0.821 372 M CB 1.364 33.951 32.600 -0.022 0.000 1.650 372 M HN 0.483 nan 8.290 nan 0.000 0.479 373 T N -1.866 112.435 114.554 -0.421 0.000 2.847 373 T HA 0.347 4.696 4.350 -0.002 0.000 0.279 373 T C 0.741 175.386 174.700 -0.092 0.000 0.984 373 T CA -0.537 61.458 62.100 -0.176 0.000 0.988 373 T CB 1.860 70.576 68.868 -0.254 0.000 1.040 373 T HN 0.917 nan 8.240 nan 0.000 0.528 374 K N 0.747 121.003 120.400 -0.240 0.000 2.089 374 K HA -0.243 4.075 4.320 -0.002 0.000 0.210 374 K C 1.977 178.367 176.600 -0.350 0.000 1.048 374 K CA 2.272 58.125 56.287 -0.723 0.000 0.926 374 K CB -0.420 31.447 32.500 -1.055 0.000 0.714 374 K HN 0.831 nan 8.250 nan 0.000 0.448 375 D N 0.762 121.041 120.400 -0.201 0.000 2.104 375 D HA -0.241 4.398 4.640 -0.002 0.000 0.194 375 D C 2.035 178.269 176.300 -0.110 0.000 0.994 375 D CA 1.401 55.322 54.000 -0.132 0.000 0.830 375 D CB -0.571 40.170 40.800 -0.099 0.000 0.959 375 D HN 0.344 nan 8.370 nan 0.000 0.452 376 L N 0.548 121.709 121.223 -0.103 0.000 2.109 376 L HA -0.026 4.313 4.340 -0.002 0.000 0.207 376 L C 2.990 179.831 176.870 -0.049 0.000 1.086 376 L CA 0.977 55.774 54.840 -0.071 0.000 0.760 376 L CB -0.526 41.490 42.059 -0.070 0.000 0.910 376 L HN 0.070 nan 8.230 nan 0.000 0.437 377 A N 0.599 123.409 122.820 -0.016 0.000 1.933 377 A HA -0.129 4.190 4.320 -0.002 0.000 0.218 377 A C 2.403 179.996 177.584 0.015 0.000 1.175 377 A CA 1.741 53.828 52.037 0.084 0.000 0.628 377 A CB -1.169 17.970 19.000 0.232 0.000 0.814 377 A HN 0.435 nan 8.150 nan 0.000 0.444 378 G N -1.036 107.732 108.800 -0.054 0.000 2.422 378 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.218 378 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.218 378 G C 1.500 176.358 174.900 -0.070 0.000 1.146 378 G CA 1.253 46.316 45.100 -0.061 0.000 0.769 378 G HN 0.526 nan 8.290 nan 0.000 0.547 379 C N 0.183 119.436 119.300 -0.078 0.000 2.419 379 C HA 0.133 4.592 4.460 -0.002 0.000 0.283 379 C C 2.681 177.602 174.990 -0.114 0.000 1.373 379 C CA 0.312 59.282 59.018 -0.080 0.000 1.781 379 C CB -0.846 26.856 27.740 -0.063 0.000 1.886 379 C HN 0.463 nan 8.230 nan 0.000 0.520 380 I N -0.888 119.572 120.570 -0.184 0.000 2.681 380 I HA -0.036 4.133 4.170 -0.002 0.000 0.247 380 I C 2.199 178.081 176.117 -0.391 0.000 1.091 380 I CA 0.987 62.084 61.300 -0.337 0.000 1.442 380 I CB -0.558 37.109 38.000 -0.556 0.000 1.219 380 I HN 0.364 nan 8.210 nan 0.000 0.451 381 H N 0.943 119.966 119.070 -0.079 0.000 2.575 381 H HA 0.333 4.887 4.556 -0.002 0.000 0.267 381 H C 0.583 175.848 175.328 -0.105 0.000 0.966 381 H CA 0.851 56.825 56.048 -0.124 0.000 1.165 381 H CB 0.471 30.070 29.762 -0.271 0.000 1.433 381 H HN 0.370 nan 8.280 nan 0.000 0.544 382 G N 1.633 110.429 108.800 -0.008 0.000 3.355 382 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.686 382 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.686 382 G C 0.708 175.598 174.900 -0.015 0.000 1.097 382 G CA -0.172 44.918 45.100 -0.016 0.000 0.881 382 G HN 0.218 nan 8.290 nan 0.000 0.550 383 L N 0.734 121.939 121.223 -0.030 0.000 2.369 383 L HA 0.057 4.395 4.340 -0.002 0.000 0.220 383 L C 2.076 178.935 176.870 -0.019 0.000 1.119 383 L CA 2.621 57.438 54.840 -0.038 0.000 0.780 383 L CB -0.927 41.108 42.059 -0.040 0.000 0.906 383 L HN 1.338 nan 8.230 nan 0.000 0.442 384 S N -2.077 113.621 115.700 -0.004 0.000 2.624 384 S HA 0.355 4.824 4.470 -0.002 0.000 0.246 384 S C 0.556 175.171 174.600 0.024 0.000 1.072 384 S CA -0.604 57.604 58.200 0.012 0.000 1.045 384 S CB -0.557 62.648 63.200 0.008 0.000 0.851 384 S HN 0.548 nan 8.310 nan 0.000 0.480 385 N N 1.124 119.838 118.700 0.025 0.000 2.193 385 N HA 0.150 4.889 4.740 -0.002 0.000 0.236 385 N C -0.479 175.038 175.510 0.011 0.000 1.347 385 N CA 0.101 53.161 53.050 0.016 0.000 0.812 385 N CB 1.904 40.379 38.487 -0.020 0.000 1.297 385 N HN 0.476 nan 8.380 nan 0.000 0.499 386 V N -1.011 118.979 119.914 0.127 0.000 2.435 386 V HA 0.690 4.808 4.120 -0.002 0.000 0.290 386 V C -0.343 176.100 176.094 0.582 0.000 1.030 386 V CA -0.649 61.872 62.300 0.369 0.000 0.881 386 V CB 1.819 33.830 31.823 0.313 0.000 0.983 386 V HN -0.173 nan 8.190 nan 0.000 0.445 387 K N 3.834 124.595 120.400 0.601 0.000 2.270 387 K HA 0.673 4.992 4.320 -0.002 0.000 0.255 387 K C -0.706 175.714 176.600 -0.302 0.000 0.936 387 K CA -0.854 55.554 56.287 0.202 0.000 0.809 387 K CB 1.765 34.286 32.500 0.036 0.000 1.131 387 K HN 0.834 nan 8.250 nan 0.000 0.427 388 L N 3.524 124.403 121.223 -0.572 0.000 2.559 388 L HA 0.000 4.339 4.340 -0.002 0.000 0.282 388 L C 0.224 176.741 176.870 -0.588 0.000 1.232 388 L CA 1.183 55.395 54.840 -1.048 0.000 0.885 388 L CB -0.273 41.498 42.059 -0.481 0.000 1.131 388 L HN 0.790 nan 8.230 nan 0.000 0.498 389 N N 1.768 120.134 118.700 -0.557 0.000 2.857 389 N HA -0.279 4.460 4.740 -0.002 0.000 0.242 389 N C 0.909 176.261 175.510 -0.262 0.000 0.983 389 N CA 1.639 54.515 53.050 -0.291 0.000 0.934 389 N CB -0.660 37.709 38.487 -0.198 0.000 1.115 389 N HN 0.921 nan 8.380 nan 0.000 0.593 390 E N -0.782 119.203 120.200 -0.357 0.000 2.207 390 E HA 0.059 4.408 4.350 -0.002 0.000 0.197 390 E C 1.051 177.377 176.600 -0.457 0.000 0.914 390 E CA 0.073 56.220 56.400 -0.422 0.000 0.914 390 E CB 0.300 29.677 29.700 -0.539 0.000 0.893 390 E HN 0.404 nan 8.360 nan 0.000 0.479 391 H N -1.384 117.659 119.070 -0.046 0.000 2.855 391 H HA 0.185 4.739 4.556 -0.002 0.000 0.259 391 H C -0.051 175.438 175.328 0.269 0.000 0.972 391 H CA 0.425 56.545 56.048 0.120 0.000 1.213 391 H CB 0.776 30.656 29.762 0.197 0.000 1.451 391 H HN 0.099 nan 8.280 nan 0.000 0.484 392 F N -0.559 119.464 119.950 0.121 0.000 2.715 392 F HA 0.667 5.192 4.527 -0.002 0.000 0.318 392 F C -1.806 174.029 175.800 0.059 0.000 1.141 392 F CA -1.453 56.595 58.000 0.080 0.000 0.950 392 F CB 1.234 40.270 39.000 0.060 0.000 1.374 392 F HN -0.316 nan 8.300 nan 0.000 0.477 393 L N 1.574 122.917 121.223 0.199 0.000 2.333 393 L HA 0.497 4.836 4.340 -0.002 0.000 0.263 393 L C -0.433 176.579 176.870 0.237 0.000 1.014 393 L CA -1.206 53.703 54.840 0.116 0.000 0.820 393 L CB 1.863 44.034 42.059 0.187 0.000 1.352 393 L HN 0.603 nan 8.230 nan 0.000 0.421 394 N N -0.091 118.709 118.700 0.167 0.000 2.424 394 N HA 0.123 4.861 4.740 -0.002 0.000 0.257 394 N C 0.835 176.482 175.510 0.228 0.000 1.250 394 N CA -0.069 53.097 53.050 0.195 0.000 0.946 394 N CB 1.223 39.790 38.487 0.134 0.000 1.175 394 N HN 0.599 nan 8.380 nan 0.000 0.477 395 T N 0.413 115.113 114.554 0.244 0.000 2.597 395 T HA -0.215 4.134 4.350 -0.002 0.000 0.267 395 T C 1.964 176.826 174.700 0.271 0.000 1.053 395 T CA 1.970 64.258 62.100 0.314 0.000 1.165 395 T CB -0.378 68.714 68.868 0.374 0.000 0.863 395 T HN 0.561 nan 8.240 nan 0.000 0.427 396 S N 0.702 116.483 115.700 0.135 0.000 2.365 396 S HA -0.195 4.274 4.470 -0.002 0.000 0.225 396 S C 1.812 176.413 174.600 0.002 0.000 1.039 396 S CA 1.688 59.850 58.200 -0.063 0.000 1.033 396 S CB -0.669 62.417 63.200 -0.191 0.000 0.887 396 S HN 0.420 nan 8.310 nan 0.000 0.447 397 D N 0.067 120.504 120.400 0.062 0.000 2.144 397 D HA -0.070 4.569 4.640 -0.002 0.000 0.200 397 D C 1.595 177.964 176.300 0.114 0.000 0.978 397 D CA 0.858 54.896 54.000 0.063 0.000 0.833 397 D CB -0.494 40.346 40.800 0.066 0.000 0.961 397 D HN 0.498 nan 8.370 nan 0.000 0.470 398 F N 1.667 121.647 119.950 0.049 0.000 2.134 398 F HA -0.117 4.409 4.527 -0.002 0.000 0.299 398 F C 2.137 177.970 175.800 0.055 0.000 1.097 398 F CA 1.040 59.081 58.000 0.068 0.000 1.264 398 F CB -0.418 38.646 39.000 0.107 0.000 1.001 398 F HN -0.135 nan 8.300 nan 0.000 0.479 399 L N -0.179 121.031 121.223 -0.022 0.000 2.141 399 L HA -0.206 4.133 4.340 -0.002 0.000 0.209 399 L C 2.121 178.907 176.870 -0.140 0.000 1.094 399 L CA 1.307 56.074 54.840 -0.122 0.000 0.763 399 L CB -0.802 41.267 42.059 0.017 0.000 0.908 399 L HN 0.094 nan 8.230 nan 0.000 0.437 400 D N -0.658 119.688 120.400 -0.091 0.000 2.144 400 D HA -0.132 4.506 4.640 -0.002 0.000 0.200 400 D C 2.128 178.373 176.300 -0.091 0.000 0.978 400 D CA 1.527 55.480 54.000 -0.077 0.000 0.833 400 D CB -0.070 40.698 40.800 -0.054 0.000 0.961 400 D HN 0.281 nan 8.370 nan 0.000 0.470 401 T N 1.320 115.804 114.554 -0.118 0.000 2.777 401 T HA -0.048 4.301 4.350 -0.002 0.000 0.266 401 T C 2.262 176.860 174.700 -0.169 0.000 1.040 401 T CA 0.466 62.495 62.100 -0.118 0.000 1.141 401 T CB -0.079 68.731 68.868 -0.096 0.000 0.868 401 T HN 0.153 nan 8.240 nan 0.000 0.444 402 I N 0.905 121.300 120.570 -0.291 0.000 2.179 402 I HA -0.188 3.980 4.170 -0.002 0.000 0.242 402 I C 2.639 178.663 176.117 -0.155 0.000 1.088 402 I CA 1.323 62.464 61.300 -0.266 0.000 1.357 402 I CB -0.345 37.441 38.000 -0.357 0.000 1.051 402 I HN 0.207 nan 8.210 nan 0.000 0.409 403 K N 0.639 120.967 120.400 -0.120 0.000 2.063 403 K HA -0.243 4.076 4.320 -0.002 0.000 0.208 403 K C 2.363 178.947 176.600 -0.028 0.000 1.048 403 K CA 1.988 58.245 56.287 -0.050 0.000 0.928 403 K CB -0.144 32.343 32.500 -0.023 0.000 0.713 403 K HN 0.138 nan 8.250 nan 0.000 0.442 404 S N 0.501 116.176 115.700 -0.042 0.000 2.356 404 S HA -0.150 4.319 4.470 -0.002 0.000 0.223 404 S C 1.564 176.147 174.600 -0.028 0.000 1.032 404 S CA 1.797 59.982 58.200 -0.025 0.000 1.005 404 S CB -0.441 62.741 63.200 -0.030 0.000 0.867 404 S HN 0.485 nan 8.310 nan 0.000 0.449 405 N N 0.520 119.189 118.700 -0.051 0.000 2.223 405 N HA -0.097 4.642 4.740 -0.002 0.000 0.185 405 N C 1.686 177.161 175.510 -0.058 0.000 1.016 405 N CA 1.172 54.192 53.050 -0.049 0.000 0.863 405 N CB -0.227 38.224 38.487 -0.060 0.000 0.983 405 N HN 0.287 nan 8.380 nan 0.000 0.429 406 L N 1.687 122.863 121.223 -0.079 0.000 2.005 406 L HA -0.138 4.201 4.340 -0.002 0.000 0.207 406 L C 1.431 178.269 176.870 -0.053 0.000 1.072 406 L CA 1.849 56.621 54.840 -0.113 0.000 0.744 406 L CB -0.591 41.362 42.059 -0.177 0.000 0.895 406 L HN 0.077 nan 8.230 nan 0.000 0.433 407 D N -0.411 119.997 120.400 0.014 0.000 2.116 407 D HA -0.264 4.375 4.640 -0.002 0.000 0.193 407 D C 2.232 178.554 176.300 0.036 0.000 0.998 407 D CA 1.601 55.648 54.000 0.079 0.000 0.836 407 D CB -0.241 40.612 40.800 0.088 0.000 0.951 407 D HN 0.384 nan 8.370 nan 0.000 0.449 408 R N 0.843 121.349 120.500 0.010 0.000 2.083 408 R HA -0.136 4.203 4.340 -0.002 0.000 0.237 408 R C 2.207 178.505 176.300 -0.003 0.000 1.137 408 R CA 1.645 57.747 56.100 0.003 0.000 0.951 408 R CB -0.208 30.089 30.300 -0.005 0.000 0.851 408 R HN 0.116 nan 8.270 nan 0.000 0.434 409 A N 0.897 123.707 122.820 -0.018 0.000 1.933 409 A HA -0.115 4.204 4.320 -0.002 0.000 0.218 409 A C 2.188 179.764 177.584 -0.013 0.000 1.175 409 A CA 1.233 53.254 52.037 -0.026 0.000 0.628 409 A CB -0.437 18.531 19.000 -0.054 0.000 0.814 409 A HN 0.366 nan 8.150 nan 0.000 0.444 410 L N -1.027 120.196 121.223 -0.000 0.000 2.156 410 L HA -0.027 4.312 4.340 -0.002 0.000 0.208 410 L C 2.728 179.618 176.870 0.034 0.000 1.095 410 L CA 0.809 55.667 54.840 0.030 0.000 0.770 410 L CB -0.601 41.503 42.059 0.075 0.000 0.914 410 L HN 0.476 nan 8.230 nan 0.000 0.439 411 G N -0.202 108.616 108.800 0.029 0.000 2.421 411 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.217 411 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.217 411 G C 1.592 176.500 174.900 0.013 0.000 1.143 411 G CA 0.190 45.304 45.100 0.023 0.000 0.784 411 G HN 0.194 nan 8.290 nan 0.000 0.541 412 R N 0.244 120.749 120.500 0.008 0.000 2.297 412 R HA 0.255 4.593 4.340 -0.002 0.000 0.197 412 R C 1.569 177.871 176.300 0.003 0.000 0.943 412 R CA -0.097 56.005 56.100 0.004 0.000 1.038 412 R CB -0.192 30.108 30.300 0.000 0.000 0.957 412 R HN 0.474 nan 8.270 nan 0.000 0.484 413 Q N 0.000 119.804 119.800 0.006 0.000 2.315 413 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 413 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 413 Q CB 0.000 28.744 28.738 0.011 0.000 1.108 413 Q HN 0.000 nan 8.270 nan 0.000 0.481