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 3mqy_1_A DATA FIRST_RESID 2 DATA SEQUENCE PFTYSIEATR NLATTERCIQ DIRNAPVRNR STQFQLAQQN MLAYTFGEVI DATA SEQUENCE PGFASAGING MDYRDVIGRP VENAVTEGTH FFRDDFRVDS NAKAKVAGDI DATA SEQUENCE FEIVSSAVMW NCAARWNSLM VGEGWRSQPR YSRPTLSPSP RRQVAVLNLP DATA SEQUENCE RSFDWVSLLV PESQEVIEEF RAGLRKDGLG LPTSTPDLAV VVLPEEFQND DATA SEQUENCE EMWREEIAGL TRPNQILLSG AYQRLQGRVQ PGEISLAVAF KRSLRSDRLY DATA SEQUENCE QPLYEANVMQ LLLEGKLGAP KVEFEVHTLA PEGTNAFVTY EAASLYGLAE DATA SEQUENCE GRSAVHRAIR ELYVPPTAAD LARRFFAFLN ERMELVNG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.118 177.300 -0.304 0.000 1.155 2 P CA 0.000 62.782 63.100 -0.530 0.000 0.800 2 P CB 0.000 31.515 31.700 -0.308 0.000 0.726 3 F N 0.543 120.355 119.950 -0.230 0.000 2.113 3 F HA 0.039 4.570 4.527 0.007 0.000 0.297 3 F C 0.742 176.495 175.800 -0.077 0.000 1.103 3 F CA 1.443 59.335 58.000 -0.181 0.000 1.248 3 F CB -0.210 38.725 39.000 -0.109 0.000 0.999 3 F HN 0.190 nan 8.300 nan 0.000 0.475 4 T N 1.571 116.097 114.554 -0.048 0.000 2.814 4 T HA 0.014 4.369 4.350 0.007 0.000 0.297 4 T C -0.912 173.771 174.700 -0.028 0.000 0.956 4 T CA -0.172 61.890 62.100 -0.064 0.000 1.123 4 T CB -0.021 68.867 68.868 0.034 0.000 0.902 4 T HN 0.164 nan 8.240 nan 0.000 0.528 5 Y N 3.164 123.416 120.300 -0.080 0.000 2.717 5 Y HA 0.200 4.755 4.550 0.007 0.000 0.330 5 Y C 0.638 176.548 175.900 0.017 0.000 1.217 5 Y CA 0.440 58.555 58.100 0.025 0.000 1.506 5 Y CB 0.399 38.846 38.460 -0.021 0.000 1.268 5 Y HN 0.575 nan 8.280 nan 0.000 0.561 6 S N 7.101 122.477 115.700 -0.540 0.000 2.756 6 S HA 0.239 4.713 4.470 0.007 0.000 0.303 6 S C 0.530 174.850 174.600 -0.468 0.000 1.135 6 S CA -0.901 57.096 58.200 -0.340 0.000 1.066 6 S CB 0.457 63.529 63.200 -0.213 0.000 1.008 6 S HN 0.796 nan 8.310 nan 0.000 0.482 7 I N 5.094 125.513 120.570 -0.253 0.000 2.194 7 I HA -0.127 4.047 4.170 0.007 0.000 0.246 7 I C 2.152 178.183 176.117 -0.143 0.000 1.093 7 I CA 2.180 63.378 61.300 -0.170 0.000 1.355 7 I CB -0.405 37.540 38.000 -0.092 0.000 1.046 7 I HN 0.964 nan 8.210 nan 0.000 0.413 8 E N 0.316 120.450 120.200 -0.109 0.000 2.031 8 E HA -0.219 4.135 4.350 0.007 0.000 0.193 8 E C 2.236 178.794 176.600 -0.070 0.000 0.994 8 E CA 1.407 57.764 56.400 -0.072 0.000 0.800 8 E CB -0.358 29.306 29.700 -0.059 0.000 0.752 8 E HN 0.529 nan 8.360 nan 0.000 0.447 9 A N 0.284 123.046 122.820 -0.098 0.000 1.917 9 A HA -0.230 4.095 4.320 0.007 0.000 0.219 9 A C 2.447 180.040 177.584 0.016 0.000 1.182 9 A CA 2.318 54.312 52.037 -0.072 0.000 0.633 9 A CB -1.214 17.679 19.000 -0.178 0.000 0.819 9 A HN 0.414 nan 8.150 nan 0.000 0.448 10 T N -0.489 114.064 114.554 -0.002 0.000 2.746 10 T HA -0.127 4.227 4.350 0.007 0.000 0.267 10 T C 2.030 176.715 174.700 -0.024 0.000 1.039 10 T CA 1.398 63.481 62.100 -0.027 0.000 1.142 10 T CB -0.248 68.518 68.868 -0.171 0.000 0.866 10 T HN 0.499 nan 8.240 nan 0.000 0.444 11 R N 1.267 121.755 120.500 -0.020 0.000 2.105 11 R HA -0.028 4.316 4.340 0.007 0.000 0.239 11 R C 2.027 178.335 176.300 0.013 0.000 1.135 11 R CA 1.159 57.268 56.100 0.016 0.000 0.967 11 R CB -0.325 29.984 30.300 0.015 0.000 0.861 11 R HN 0.340 nan 8.270 nan 0.000 0.442 12 N N 0.692 119.392 118.700 0.001 0.000 2.520 12 N HA -0.039 4.705 4.740 0.007 0.000 0.185 12 N C 0.361 175.874 175.510 0.006 0.000 1.068 12 N CA 0.625 53.675 53.050 0.001 0.000 0.911 12 N CB 0.005 38.486 38.487 -0.009 0.000 0.961 12 N HN 0.170 nan 8.380 nan 0.000 0.446 13 L N 0.942 122.169 121.223 0.006 0.000 2.349 13 L HA 0.287 4.631 4.340 0.007 0.000 0.275 13 L C 0.710 177.576 176.870 -0.006 0.000 1.115 13 L CA -0.733 54.109 54.840 0.004 0.000 0.820 13 L CB 0.730 42.789 42.059 0.000 0.000 1.135 13 L HN -0.017 nan 8.230 nan 0.000 0.445 14 A N 2.388 125.207 122.820 -0.002 0.000 2.520 14 A HA 0.115 4.439 4.320 0.007 0.000 0.235 14 A C 1.373 178.948 177.584 -0.014 0.000 1.065 14 A CA -0.002 52.035 52.037 -0.001 0.000 0.764 14 A CB 0.151 19.152 19.000 0.003 0.000 1.002 14 A HN 0.907 nan 8.150 nan 0.000 0.502 15 T N 1.221 115.769 114.554 -0.009 0.000 2.721 15 T HA -0.215 4.140 4.350 0.007 0.000 0.268 15 T C 1.918 176.608 174.700 -0.018 0.000 1.038 15 T CA 2.447 64.535 62.100 -0.020 0.000 1.145 15 T CB -0.613 68.262 68.868 0.013 0.000 0.858 15 T HN 1.048 nan 8.240 nan 0.000 0.459 16 T N -0.018 114.534 114.554 -0.004 0.000 3.118 16 T HA 0.086 4.441 4.350 0.007 0.000 0.260 16 T C 1.465 176.163 174.700 -0.004 0.000 1.139 16 T CA 0.640 62.740 62.100 0.000 0.000 1.085 16 T CB -0.153 68.718 68.868 0.005 0.000 0.934 16 T HN 0.490 nan 8.240 nan 0.000 0.518 17 E N 0.249 120.443 120.200 -0.010 0.000 2.460 17 E HA 0.163 4.517 4.350 0.007 0.000 0.200 17 E C 0.579 177.164 176.600 -0.024 0.000 1.011 17 E CA -0.367 56.030 56.400 -0.004 0.000 0.912 17 E CB 0.383 30.088 29.700 0.007 0.000 0.953 17 E HN 0.423 nan 8.360 nan 0.000 0.494 18 R N 0.458 120.925 120.500 -0.055 0.000 2.623 18 R HA 0.052 4.396 4.340 0.007 0.000 0.271 18 R C 0.866 177.116 176.300 -0.084 0.000 1.043 18 R CA -0.238 55.799 56.100 -0.106 0.000 1.083 18 R CB 0.623 30.827 30.300 -0.160 0.000 0.974 18 R HN 0.213 nan 8.270 nan 0.000 0.436 19 C N 2.102 121.323 119.300 -0.133 0.000 2.422 19 C HA 0.012 4.476 4.460 0.007 0.000 0.279 19 C C 1.143 176.111 174.990 -0.037 0.000 1.305 19 C CA 0.285 59.241 59.018 -0.102 0.000 1.757 19 C CB -0.387 27.239 27.740 -0.189 0.000 1.962 19 C HN 0.488 nan 8.230 nan 0.000 0.499 20 I N 1.407 121.958 120.570 -0.031 0.000 2.404 20 I HA 0.332 4.506 4.170 0.007 0.000 0.293 20 I C -0.532 175.647 176.117 0.103 0.000 0.992 20 I CA -0.008 61.335 61.300 0.072 0.000 1.149 20 I CB 0.938 38.988 38.000 0.084 0.000 1.315 20 I HN 0.210 nan 8.210 nan 0.000 0.446 21 Q N 3.915 123.797 119.800 0.137 0.000 2.341 21 Q HA 0.252 4.596 4.340 0.007 0.000 0.268 21 Q C -0.819 175.260 176.000 0.132 0.000 1.013 21 Q CA -0.667 55.202 55.803 0.109 0.000 0.798 21 Q CB 2.412 31.185 28.738 0.058 0.000 1.253 21 Q HN 0.452 nan 8.270 nan 0.000 0.457 22 D N 3.085 123.563 120.400 0.131 0.000 2.343 22 D HA 0.124 4.769 4.640 0.007 0.000 0.255 22 D C 0.535 176.759 176.300 -0.127 0.000 1.187 22 D CA -0.187 53.789 54.000 -0.039 0.000 0.875 22 D CB 0.503 41.356 40.800 0.088 0.000 1.136 22 D HN 0.643 nan 8.370 nan 0.000 0.469 23 I N 0.733 121.141 120.570 -0.271 0.000 3.833 23 I HA 0.303 4.477 4.170 0.007 0.000 0.328 23 I C 1.270 177.254 176.117 -0.222 0.000 1.554 23 I CA -0.707 60.485 61.300 -0.180 0.000 1.116 23 I CB 0.404 38.331 38.000 -0.122 0.000 1.182 23 I HN 0.065 nan 8.210 nan 0.000 0.459 24 R N 1.299 121.611 120.500 -0.312 0.000 2.096 24 R HA 0.011 4.355 4.340 0.007 0.000 0.235 24 R C 1.054 177.271 176.300 -0.138 0.000 1.127 24 R CA 1.450 57.392 56.100 -0.263 0.000 0.968 24 R CB -0.218 29.902 30.300 -0.299 0.000 0.861 24 R HN 0.502 nan 8.270 nan 0.000 0.440 25 N N -0.316 118.326 118.700 -0.096 0.000 2.314 25 N HA 0.064 4.808 4.740 0.007 0.000 0.200 25 N C -0.338 175.144 175.510 -0.046 0.000 1.135 25 N CA 0.350 53.368 53.050 -0.053 0.000 0.835 25 N CB 1.504 39.977 38.487 -0.023 0.000 0.989 25 N HN 0.103 nan 8.380 nan 0.000 0.478 26 A N 1.136 123.918 122.820 -0.062 0.000 3.292 26 A HA 0.278 4.602 4.320 0.007 0.000 0.231 26 A C -2.397 175.154 177.584 -0.055 0.000 0.952 26 A CA -0.855 51.154 52.037 -0.046 0.000 1.044 26 A CB 0.367 19.347 19.000 -0.033 0.000 1.236 26 A HN -0.091 nan 8.150 nan 0.000 0.525 27 P HA 0.180 nan 4.420 nan 0.000 0.269 27 P C -0.035 177.238 177.300 -0.046 0.000 1.217 27 P CA 0.291 63.353 63.100 -0.064 0.000 0.783 27 P CB 0.804 32.468 31.700 -0.061 0.000 0.898 28 V N 1.219 121.107 119.914 -0.044 0.000 2.461 28 V HA 0.373 4.497 4.120 0.007 0.000 0.275 28 V C 1.414 177.492 176.094 -0.027 0.000 1.047 28 V CA -0.445 61.837 62.300 -0.030 0.000 0.955 28 V CB -0.008 31.799 31.823 -0.026 0.000 0.988 28 V HN 0.787 nan 8.190 nan 0.000 0.471 29 R N 3.279 123.767 120.500 -0.020 0.000 2.494 29 R HA 0.028 4.372 4.340 0.007 0.000 0.291 29 R C 0.837 177.127 176.300 -0.017 0.000 0.953 29 R CA 0.980 57.070 56.100 -0.018 0.000 1.098 29 R CB -1.613 28.679 30.300 -0.013 0.000 0.911 29 R HN 1.074 nan 8.270 nan 0.000 0.407 30 N N -0.647 118.042 118.700 -0.018 0.000 2.800 30 N HA -0.192 4.552 4.740 0.007 0.000 0.250 30 N C -0.645 174.854 175.510 -0.019 0.000 1.078 30 N CA 1.207 54.247 53.050 -0.016 0.000 0.804 30 N CB -0.727 37.753 38.487 -0.012 0.000 1.135 30 N HN 0.810 nan 8.380 nan 0.000 0.565 31 R N -0.022 120.464 120.500 -0.024 0.000 2.750 31 R HA 0.391 4.736 4.340 0.007 0.000 0.281 31 R C 0.626 176.904 176.300 -0.037 0.000 0.972 31 R CA -0.323 55.760 56.100 -0.028 0.000 0.912 31 R CB 1.350 31.634 30.300 -0.027 0.000 1.187 31 R HN 0.165 nan 8.270 nan 0.000 0.464 32 S N -0.629 115.048 115.700 -0.038 0.000 2.605 32 S HA 0.004 4.479 4.470 0.007 0.000 0.217 32 S C 0.402 174.964 174.600 -0.064 0.000 0.958 32 S CA -0.394 57.778 58.200 -0.048 0.000 0.919 32 S CB 0.021 63.198 63.200 -0.039 0.000 0.780 32 S HN 0.538 nan 8.310 nan 0.000 0.507 33 T N 3.152 117.668 114.554 -0.062 0.000 2.871 33 T HA 0.074 4.429 4.350 0.007 0.000 0.296 33 T C 0.854 175.472 174.700 -0.137 0.000 0.998 33 T CA 0.140 62.196 62.100 -0.074 0.000 1.162 33 T CB 0.791 69.628 68.868 -0.052 0.000 0.947 33 T HN 0.432 nan 8.240 nan 0.000 0.536 34 Q N 0.999 120.687 119.800 -0.186 0.000 2.387 34 Q HA 0.193 4.537 4.340 0.007 0.000 0.212 34 Q C -0.356 175.175 176.000 -0.782 0.000 0.925 34 Q CA 0.726 56.262 55.803 -0.445 0.000 0.901 34 Q CB 0.509 29.014 28.738 -0.389 0.000 1.020 34 Q HN 0.612 nan 8.270 nan 0.000 0.545 35 F N 0.449 120.327 119.950 -0.120 0.000 2.540 35 F HA 0.375 4.902 4.527 0.001 0.000 0.317 35 F C -0.193 175.585 175.800 -0.038 0.000 1.104 35 F CA -0.929 57.019 58.000 -0.086 0.000 0.913 35 F CB 1.885 40.851 39.000 -0.056 0.000 1.170 35 F HN -0.201 nan 8.300 nan 0.000 0.450 36 Q N 2.394 122.286 119.800 0.154 0.000 2.241 36 Q HA 0.565 4.909 4.340 0.007 0.000 0.254 36 Q C -1.142 174.931 176.000 0.122 0.000 0.917 36 Q CA -0.527 55.335 55.803 0.098 0.000 0.919 36 Q CB 1.298 30.067 28.738 0.052 0.000 1.237 36 Q HN 0.628 nan 8.270 nan 0.000 0.434 37 L N 2.884 124.162 121.223 0.093 0.000 2.283 37 L HA 0.398 4.742 4.340 0.007 0.000 0.287 37 L C -0.083 176.821 176.870 0.056 0.000 1.073 37 L CA -0.618 54.272 54.840 0.084 0.000 0.822 37 L CB 0.814 42.918 42.059 0.074 0.000 1.186 37 L HN 0.688 nan 8.230 nan 0.000 0.436 38 A N 3.820 126.667 122.820 0.045 0.000 3.004 38 A HA 0.107 4.432 4.320 0.007 0.000 0.286 38 A C 1.297 178.900 177.584 0.031 0.000 1.632 38 A CA -0.333 51.723 52.037 0.031 0.000 1.339 38 A CB 0.133 19.146 19.000 0.021 0.000 1.136 38 A HN 0.925 nan 8.150 nan 0.000 0.577 39 Q N 1.317 121.139 119.800 0.035 0.000 2.062 39 Q HA -0.310 4.034 4.340 0.007 0.000 0.209 39 Q C 1.677 177.704 176.000 0.046 0.000 0.996 39 Q CA 2.600 58.429 55.803 0.042 0.000 0.859 39 Q CB -0.095 28.665 28.738 0.036 0.000 0.920 39 Q HN 0.880 nan 8.270 nan 0.000 0.415 40 Q N -0.474 119.347 119.800 0.035 0.000 2.123 40 Q HA -0.094 4.251 4.340 0.007 0.000 0.199 40 Q C 1.847 177.874 176.000 0.045 0.000 0.966 40 Q CA 1.120 56.944 55.803 0.035 0.000 0.845 40 Q CB 0.043 28.793 28.738 0.019 0.000 0.907 40 Q HN 0.450 nan 8.270 nan 0.000 0.439 41 N N 0.437 119.160 118.700 0.038 0.000 2.244 41 N HA -0.083 4.662 4.740 0.007 0.000 0.183 41 N C 1.620 177.169 175.510 0.066 0.000 1.016 41 N CA 1.154 54.229 53.050 0.042 0.000 0.866 41 N CB -0.056 38.440 38.487 0.015 0.000 0.980 41 N HN 0.299 nan 8.380 nan 0.000 0.430 42 M N 0.211 119.844 119.600 0.056 0.000 2.132 42 M HA -0.037 4.447 4.480 0.007 0.000 0.263 42 M C 1.993 178.370 176.300 0.129 0.000 1.065 42 M CA 1.155 56.495 55.300 0.068 0.000 1.122 42 M CB -0.257 32.371 32.600 0.047 0.000 1.365 42 M HN 0.022 nan 8.290 nan 0.000 0.411 43 L N -0.240 121.071 121.223 0.148 0.000 2.056 43 L HA -0.147 4.197 4.340 0.007 0.000 0.207 43 L C 2.848 179.839 176.870 0.201 0.000 1.078 43 L CA 1.074 56.054 54.840 0.234 0.000 0.749 43 L CB -0.865 41.301 42.059 0.178 0.000 0.901 43 L HN 0.308 nan 8.230 nan 0.000 0.433 44 A N -0.763 122.138 122.820 0.135 0.000 1.902 44 A HA -0.281 4.044 4.320 0.007 0.000 0.217 44 A C 2.163 179.815 177.584 0.114 0.000 1.181 44 A CA 1.610 53.710 52.037 0.106 0.000 0.623 44 A CB -0.789 18.254 19.000 0.072 0.000 0.818 44 A HN 0.463 nan 8.150 nan 0.000 0.443 45 Y N 0.794 121.088 120.300 -0.009 0.000 2.130 45 Y HA -0.149 4.407 4.550 0.009 0.000 0.287 45 Y C 2.764 178.618 175.900 -0.077 0.000 1.124 45 Y CA 2.457 60.527 58.100 -0.050 0.000 1.118 45 Y CB -0.513 37.906 38.460 -0.069 0.000 0.994 45 Y HN 0.290 nan 8.280 nan 0.000 0.497 46 T N 0.024 114.628 114.554 0.083 0.000 2.777 46 T HA -0.127 4.227 4.350 0.007 0.000 0.266 46 T C 0.783 175.300 174.700 -0.304 0.000 1.040 46 T CA 1.600 63.576 62.100 -0.207 0.000 1.141 46 T CB -0.376 68.253 68.868 -0.398 0.000 0.868 46 T HN 0.225 nan 8.240 nan 0.000 0.444 47 F N 0.468 120.505 119.950 0.145 0.000 2.668 47 F HA 0.450 4.979 4.527 0.004 0.000 0.301 47 F C 1.974 177.801 175.800 0.045 0.000 1.106 47 F CA -1.136 56.932 58.000 0.113 0.000 1.289 47 F CB -0.338 38.726 39.000 0.106 0.000 1.006 47 F HN 0.123 nan 8.300 nan 0.000 0.535 48 G N -0.021 108.857 108.800 0.129 0.000 2.448 48 G HA2 -0.174 3.790 3.960 0.007 0.000 0.219 48 G HA3 -0.174 3.790 3.960 0.007 0.000 0.219 48 G C 1.249 176.178 174.900 0.049 0.000 1.127 48 G CA 0.699 45.838 45.100 0.064 0.000 0.766 48 G HN 0.400 nan 8.290 nan 0.000 0.552 49 E N -1.172 119.062 120.200 0.057 0.000 2.758 49 E HA 0.315 4.669 4.350 0.007 0.000 0.215 49 E C -1.036 175.611 176.600 0.079 0.000 0.985 49 E CA -0.169 56.258 56.400 0.046 0.000 1.102 49 E CB 1.722 31.430 29.700 0.012 0.000 1.042 49 E HN 0.113 nan 8.360 nan 0.000 0.480 50 V N 2.407 122.408 119.914 0.144 0.000 2.567 50 V HA 0.252 4.376 4.120 0.007 0.000 0.298 50 V C -0.923 175.289 176.094 0.197 0.000 1.047 50 V CA -0.771 61.626 62.300 0.161 0.000 0.880 50 V CB 1.862 33.779 31.823 0.156 0.000 1.009 50 V HN 0.146 nan 8.190 nan 0.000 0.429 51 I N 7.169 127.817 120.570 0.130 0.000 2.307 51 I HA 0.398 4.573 4.170 0.007 0.000 0.289 51 I C -2.261 173.958 176.117 0.169 0.000 1.021 51 I CA -2.870 58.490 61.300 0.100 0.000 1.224 51 I CB 1.455 39.507 38.000 0.087 0.000 1.376 51 I HN 0.351 nan 8.210 nan 0.000 0.470 52 P HA 0.202 nan 4.420 nan 0.000 0.268 52 P C 0.956 178.357 177.300 0.169 0.000 1.205 52 P CA 0.489 63.663 63.100 0.123 0.000 0.771 52 P CB 0.809 32.605 31.700 0.160 0.000 0.858 53 G N 1.143 109.997 108.800 0.089 0.000 2.253 53 G HA2 -0.304 3.660 3.960 0.007 0.000 0.251 53 G HA3 -0.304 3.660 3.960 0.007 0.000 0.251 53 G C 0.345 175.082 174.900 -0.273 0.000 0.998 53 G CA -0.057 45.030 45.100 -0.021 0.000 0.621 53 G HN 0.469 nan 8.290 nan 0.000 0.524 54 F N 1.366 121.400 119.950 0.139 0.000 2.775 54 F HA 0.736 5.267 4.527 0.006 0.000 0.313 54 F C 1.204 177.051 175.800 0.079 0.000 1.121 54 F CA 0.240 58.318 58.000 0.131 0.000 1.206 54 F CB 0.669 39.726 39.000 0.095 0.000 1.052 54 F HN 0.476 nan 8.300 nan 0.000 0.524 55 A N -0.189 122.718 122.820 0.144 0.000 3.184 55 A HA 0.699 5.024 4.320 0.007 0.000 0.206 55 A C 0.337 177.943 177.584 0.036 0.000 1.262 55 A CA -0.085 52.002 52.037 0.083 0.000 0.891 55 A CB -0.195 18.832 19.000 0.044 0.000 1.526 55 A HN 0.101 nan 8.150 nan 0.000 0.508 56 S N -0.757 114.950 115.700 0.011 0.000 2.566 56 S HA 0.323 4.797 4.470 0.007 0.000 0.280 56 S C 1.140 175.736 174.600 -0.006 0.000 1.343 56 S CA 0.163 58.364 58.200 0.002 0.000 1.036 56 S CB 0.780 63.980 63.200 0.000 0.000 0.866 56 S HN 1.824 nan 8.310 nan 0.000 0.526 57 A N 2.910 125.726 122.820 -0.006 0.000 1.972 57 A HA 0.148 4.472 4.320 0.007 0.000 0.219 57 A C 2.202 179.786 177.584 -0.001 0.000 1.169 57 A CA 1.516 53.544 52.037 -0.013 0.000 0.635 57 A CB -1.670 17.320 19.000 -0.016 0.000 0.810 57 A HN 1.184 nan 8.150 nan 0.000 0.446 58 G N -0.135 108.670 108.800 0.009 0.000 2.408 58 G HA2 -0.136 3.828 3.960 0.007 0.000 0.217 58 G HA3 -0.136 3.828 3.960 0.007 0.000 0.217 58 G C 1.497 176.411 174.900 0.023 0.000 1.150 58 G CA 1.102 46.217 45.100 0.025 0.000 0.776 58 G HN 0.484 nan 8.290 nan 0.000 0.542 59 I N 0.696 121.254 120.570 -0.021 0.000 2.333 59 I HA -0.083 4.092 4.170 0.007 0.000 0.246 59 I C 2.378 178.494 176.117 -0.001 0.000 1.106 59 I CA 0.472 61.725 61.300 -0.078 0.000 1.411 59 I CB -0.182 37.671 38.000 -0.244 0.000 1.082 59 I HN 0.020 nan 8.210 nan 0.000 0.420 60 N N 1.202 119.904 118.700 0.004 0.000 2.094 60 N HA -0.148 4.596 4.740 0.007 0.000 0.191 60 N C 1.651 177.184 175.510 0.038 0.000 1.023 60 N CA 1.753 54.816 53.050 0.022 0.000 0.857 60 N CB -0.594 37.890 38.487 -0.005 0.000 1.013 60 N HN 0.413 nan 8.380 nan 0.000 0.426 61 G N -0.035 108.786 108.800 0.035 0.000 3.126 61 G HA2 0.180 4.144 3.960 0.007 0.000 0.224 61 G HA3 0.180 4.144 3.960 0.007 0.000 0.224 61 G C 0.618 175.561 174.900 0.071 0.000 1.142 61 G CA -0.276 44.851 45.100 0.045 0.000 0.759 61 G HN 0.257 nan 8.290 nan 0.000 0.550 62 M N -0.641 119.016 119.600 0.095 0.000 2.202 62 M HA 0.414 4.899 4.480 0.007 0.000 0.316 62 M C -0.481 175.911 176.300 0.152 0.000 1.138 62 M CA -0.661 54.711 55.300 0.120 0.000 1.151 62 M CB 0.717 33.405 32.600 0.146 0.000 1.422 62 M HN -0.133 nan 8.290 nan 0.000 0.471 63 D N 1.052 121.537 120.400 0.141 0.000 2.434 63 D HA -0.080 4.564 4.640 0.007 0.000 0.252 63 D C 0.275 176.703 176.300 0.213 0.000 1.185 63 D CA 0.301 54.388 54.000 0.145 0.000 0.886 63 D CB 0.365 41.225 40.800 0.100 0.000 1.148 63 D HN 0.681 nan 8.370 nan 0.000 0.483 64 Y N 4.194 124.540 120.300 0.077 0.000 2.315 64 Y HA -0.218 4.338 4.550 0.010 0.000 0.288 64 Y C 2.526 178.483 175.900 0.095 0.000 1.154 64 Y CA 1.338 59.498 58.100 0.100 0.000 1.229 64 Y CB -0.200 38.316 38.460 0.094 0.000 0.980 64 Y HN 0.385 nan 8.280 nan 0.000 0.540 65 R N 0.243 120.780 120.500 0.062 0.000 2.152 65 R HA -0.108 4.236 4.340 0.007 0.000 0.232 65 R C 1.528 177.822 176.300 -0.009 0.000 1.117 65 R CA 1.879 57.955 56.100 -0.041 0.000 0.981 65 R CB -0.867 29.421 30.300 -0.021 0.000 0.870 65 R HN 0.506 nan 8.270 nan 0.000 0.451 66 D N -0.757 119.679 120.400 0.062 0.000 2.289 66 D HA 0.064 4.708 4.640 0.007 0.000 0.207 66 D C 1.820 178.218 176.300 0.165 0.000 0.966 66 D CA 0.904 54.958 54.000 0.091 0.000 0.868 66 D CB 0.082 40.949 40.800 0.112 0.000 0.943 66 D HN 0.240 nan 8.370 nan 0.000 0.514 67 V N 1.314 121.351 119.914 0.205 0.000 2.323 67 V HA -0.151 3.973 4.120 0.007 0.000 0.244 67 V C 2.314 178.599 176.094 0.318 0.000 1.041 67 V CA 0.885 63.409 62.300 0.374 0.000 1.025 67 V CB -0.016 32.019 31.823 0.353 0.000 0.656 67 V HN 0.158 nan 8.190 nan 0.000 0.451 68 I N 1.084 121.665 120.570 0.018 0.000 2.353 68 I HA -0.076 4.098 4.170 0.007 0.000 0.248 68 I C 2.519 178.679 176.117 0.071 0.000 1.119 68 I CA 1.796 63.104 61.300 0.012 0.000 1.417 68 I CB -1.778 36.112 38.000 -0.183 0.000 1.078 68 I HN 0.397 nan 8.210 nan 0.000 0.421 69 G N 0.406 109.223 108.800 0.027 0.000 2.679 69 G HA2 -0.232 3.732 3.960 0.007 0.000 0.212 69 G HA3 -0.232 3.732 3.960 0.007 0.000 0.212 69 G C 1.780 176.683 174.900 0.005 0.000 1.137 69 G CA 0.196 45.305 45.100 0.014 0.000 0.787 69 G HN 0.202 nan 8.290 nan 0.000 0.534 70 R N 1.348 121.856 120.500 0.014 0.000 2.066 70 R HA 0.020 4.364 4.340 0.007 0.000 0.232 70 R C -0.109 176.117 176.300 -0.122 0.000 1.131 70 R CA 1.023 57.048 56.100 -0.126 0.000 0.955 70 R CB -1.242 28.871 30.300 -0.312 0.000 0.851 70 R HN 0.273 nan 8.270 nan 0.000 0.432 71 P HA -0.123 nan 4.420 nan 0.000 0.215 71 P C 1.275 178.570 177.300 -0.008 0.000 1.157 71 P CA 1.138 64.226 63.100 -0.021 0.000 0.868 71 P CB -0.026 31.724 31.700 0.083 0.000 0.788 72 V N 0.167 120.087 119.914 0.010 0.000 2.407 72 V HA -0.244 3.881 4.120 0.007 0.000 0.248 72 V C 2.496 178.580 176.094 -0.017 0.000 1.055 72 V CA 1.961 64.267 62.300 0.009 0.000 1.049 72 V CB -1.108 30.728 31.823 0.022 0.000 0.662 72 V HN 0.234 nan 8.190 nan 0.000 0.455 73 E N 0.338 120.513 120.200 -0.043 0.000 2.072 73 E HA -0.222 4.133 4.350 0.007 0.000 0.191 73 E C 2.017 178.547 176.600 -0.116 0.000 0.985 73 E CA 1.564 57.919 56.400 -0.074 0.000 0.801 73 E CB -0.174 29.476 29.700 -0.083 0.000 0.750 73 E HN 0.749 nan 8.360 nan 0.000 0.452 74 N N 0.199 118.845 118.700 -0.090 0.000 2.104 74 N HA -0.185 4.559 4.740 0.007 0.000 0.190 74 N C 1.957 177.408 175.510 -0.099 0.000 1.024 74 N CA 0.962 53.992 53.050 -0.034 0.000 0.853 74 N CB -0.184 38.357 38.487 0.089 0.000 1.008 74 N HN 0.177 nan 8.380 nan 0.000 0.424 75 A N 0.869 123.633 122.820 -0.094 0.000 1.908 75 A HA -0.118 4.207 4.320 0.007 0.000 0.218 75 A C 2.381 179.873 177.584 -0.153 0.000 1.181 75 A CA 1.298 53.273 52.037 -0.103 0.000 0.627 75 A CB -0.763 18.222 19.000 -0.026 0.000 0.818 75 A HN 0.122 nan 8.150 nan 0.000 0.445 76 V N -0.351 119.504 119.914 -0.098 0.000 2.515 76 V HA -0.177 3.947 4.120 0.007 0.000 0.250 76 V C 2.670 178.603 176.094 -0.268 0.000 1.058 76 V CA 2.294 64.546 62.300 -0.080 0.000 1.064 76 V CB -1.066 30.793 31.823 0.060 0.000 0.675 76 V HN 0.625 nan 8.190 nan 0.000 0.461 77 T N -0.668 113.695 114.554 -0.318 0.000 2.770 77 T HA -0.187 4.168 4.350 0.007 0.000 0.263 77 T C 1.863 176.317 174.700 -0.409 0.000 1.039 77 T CA 1.526 63.349 62.100 -0.461 0.000 1.142 77 T CB -0.155 68.220 68.868 -0.822 0.000 0.868 77 T HN 0.578 nan 8.240 nan 0.000 0.435 78 E N 0.735 120.754 120.200 -0.301 0.000 2.058 78 E HA -0.156 4.198 4.350 0.007 0.000 0.194 78 E C 2.470 178.935 176.600 -0.226 0.000 0.997 78 E CA 1.371 57.704 56.400 -0.112 0.000 0.801 78 E CB -0.475 29.164 29.700 -0.101 0.000 0.746 78 E HN 0.509 nan 8.360 nan 0.000 0.450 79 G N -0.247 108.215 108.800 -0.563 0.000 2.418 79 G HA2 -0.258 3.706 3.960 0.007 0.000 0.217 79 G HA3 -0.258 3.706 3.960 0.007 0.000 0.217 79 G C 1.628 176.077 174.900 -0.751 0.000 1.158 79 G CA 1.332 45.784 45.100 -1.080 0.000 0.771 79 G HN 0.279 nan 8.290 nan 0.000 0.545 80 T N -0.180 114.033 114.554 -0.569 0.000 2.746 80 T HA -0.114 4.240 4.350 0.007 0.000 0.267 80 T C 2.022 176.668 174.700 -0.089 0.000 1.039 80 T CA 1.619 63.613 62.100 -0.177 0.000 1.142 80 T CB -0.311 68.501 68.868 -0.093 0.000 0.866 80 T HN 0.544 nan 8.240 nan 0.000 0.444 81 H N 0.201 119.178 119.070 -0.156 0.000 2.267 81 H HA -0.031 4.529 4.556 0.006 0.000 0.297 81 H C 1.917 177.190 175.328 -0.092 0.000 1.080 81 H CA 1.729 57.723 56.048 -0.091 0.000 1.278 81 H CB -0.619 29.118 29.762 -0.041 0.000 1.365 81 H HN 0.373 nan 8.280 nan 0.000 0.489 82 F N -0.995 118.718 119.950 -0.395 0.000 2.146 82 F HA -0.060 4.471 4.527 0.007 0.000 0.298 82 F C 1.183 176.526 175.800 -0.761 0.000 1.096 82 F CA 1.228 58.829 58.000 -0.665 0.000 1.275 82 F CB 0.087 38.601 39.000 -0.810 0.000 1.008 82 F HN 0.173 nan 8.300 nan 0.000 0.480 83 F N -1.222 118.716 119.950 -0.019 0.000 2.728 83 F HA 0.285 4.819 4.527 0.011 0.000 0.314 83 F C 1.169 176.958 175.800 -0.018 0.000 1.094 83 F CA -0.301 57.697 58.000 -0.002 0.000 1.217 83 F CB -0.215 38.801 39.000 0.027 0.000 1.056 83 F HN -0.299 nan 8.300 nan 0.000 0.577 84 R N 0.757 121.301 120.500 0.073 0.000 3.869 84 R HA -0.324 4.020 4.340 0.007 0.000 0.424 84 R C 0.267 176.635 176.300 0.113 0.000 0.241 84 R CA 2.042 58.172 56.100 0.050 0.000 1.351 84 R CB -1.473 28.825 30.300 -0.003 0.000 0.979 84 R HN 0.213 nan 8.270 nan 0.000 0.572 85 D N 0.811 121.263 120.400 0.087 0.000 2.349 85 D HA 0.036 4.681 4.640 0.007 0.000 0.224 85 D C 0.615 176.976 176.300 0.102 0.000 1.029 85 D CA 0.687 54.735 54.000 0.080 0.000 0.879 85 D CB -0.013 40.816 40.800 0.050 0.000 0.906 85 D HN 0.281 nan 8.370 nan 0.000 0.528 86 D N 0.014 120.507 120.400 0.155 0.000 2.289 86 D HA -0.051 4.593 4.640 0.007 0.000 0.207 86 D C 0.238 176.653 176.300 0.191 0.000 0.966 86 D CA 0.075 54.195 54.000 0.200 0.000 0.868 86 D CB -0.143 40.830 40.800 0.289 0.000 0.943 86 D HN 0.166 nan 8.370 nan 0.000 0.514 87 F N 2.580 122.468 119.950 -0.103 0.000 2.518 87 F HA 0.137 4.673 4.527 0.014 0.000 0.375 87 F C 0.225 175.914 175.800 -0.185 0.000 1.097 87 F CA 0.013 57.746 58.000 -0.446 0.000 1.108 87 F CB -0.090 38.717 39.000 -0.321 0.000 1.078 87 F HN -0.365 nan 8.300 nan 0.000 0.564 88 R N 4.269 124.395 120.500 -0.623 0.000 2.575 88 R HA 0.707 5.051 4.340 0.007 0.000 0.293 88 R C -1.488 174.547 176.300 -0.441 0.000 0.983 88 R CA -0.934 54.897 56.100 -0.448 0.000 0.887 88 R CB 2.281 32.514 30.300 -0.111 0.000 1.184 88 R HN 0.487 nan 8.270 nan 0.000 0.445 89 V N 0.255 119.902 119.914 -0.444 0.000 2.808 89 V HA 0.420 4.544 4.120 0.007 0.000 0.308 89 V C -0.739 175.276 176.094 -0.132 0.000 1.099 89 V CA -0.890 61.273 62.300 -0.229 0.000 0.920 89 V CB 2.078 33.783 31.823 -0.196 0.000 1.014 89 V HN 0.799 nan 8.190 nan 0.000 0.425 90 D N 3.535 123.891 120.400 -0.073 0.000 2.423 90 D HA 0.053 4.697 4.640 0.007 0.000 0.238 90 D C 1.518 177.795 176.300 -0.037 0.000 1.142 90 D CA 0.853 54.824 54.000 -0.049 0.000 0.884 90 D CB 2.052 42.833 40.800 -0.031 0.000 1.199 90 D HN 1.056 nan 8.370 nan 0.000 0.438 91 S N 3.422 119.104 115.700 -0.030 0.000 2.402 91 S HA -0.243 4.231 4.470 0.007 0.000 0.233 91 S C 1.305 175.901 174.600 -0.007 0.000 1.030 91 S CA 0.998 59.187 58.200 -0.017 0.000 1.003 91 S CB -0.116 63.075 63.200 -0.014 0.000 0.813 91 S HN 0.507 nan 8.310 nan 0.000 0.477 92 N N 2.424 121.120 118.700 -0.006 0.000 2.309 92 N HA 0.135 4.879 4.740 0.007 0.000 0.182 92 N C 1.880 177.394 175.510 0.006 0.000 1.018 92 N CA 1.241 54.292 53.050 0.002 0.000 0.876 92 N CB -0.854 37.634 38.487 0.001 0.000 0.972 92 N HN 0.654 nan 8.380 nan 0.000 0.434 93 A N 1.430 124.251 122.820 0.002 0.000 1.898 93 A HA -0.092 4.232 4.320 0.007 0.000 0.216 93 A C 2.113 179.708 177.584 0.019 0.000 1.181 93 A CA 1.195 53.239 52.037 0.011 0.000 0.620 93 A CB -0.260 18.745 19.000 0.009 0.000 0.819 93 A HN 0.199 nan 8.150 nan 0.000 0.442 94 K N -0.194 120.214 120.400 0.014 0.000 2.148 94 K HA 0.019 4.343 4.320 0.007 0.000 0.204 94 K C 2.274 178.886 176.600 0.021 0.000 1.050 94 K CA 0.885 57.184 56.287 0.020 0.000 0.942 94 K CB -0.274 32.233 32.500 0.012 0.000 0.724 94 K HN 0.440 nan 8.250 nan 0.000 0.446 95 A N 2.277 125.108 122.820 0.017 0.000 1.845 95 A HA -0.209 4.116 4.320 0.007 0.000 0.215 95 A C 2.122 179.726 177.584 0.033 0.000 1.195 95 A CA 1.460 53.510 52.037 0.022 0.000 0.616 95 A CB -0.412 18.600 19.000 0.019 0.000 0.832 95 A HN 0.073 nan 8.150 nan 0.000 0.443 96 K N -0.037 120.382 120.400 0.032 0.000 2.034 96 K HA -0.153 4.171 4.320 0.007 0.000 0.214 96 K C 1.943 178.568 176.600 0.042 0.000 1.051 96 K CA 2.186 58.495 56.287 0.037 0.000 0.931 96 K CB -0.707 31.811 32.500 0.030 0.000 0.715 96 K HN 0.256 nan 8.250 nan 0.000 0.446 97 V N 1.091 121.029 119.914 0.040 0.000 2.548 97 V HA -0.169 3.955 4.120 0.007 0.000 0.249 97 V C 2.485 178.611 176.094 0.054 0.000 1.055 97 V CA 1.689 64.016 62.300 0.044 0.000 1.065 97 V CB -0.563 31.287 31.823 0.045 0.000 0.681 97 V HN 0.442 nan 8.190 nan 0.000 0.462 98 A N 0.396 123.247 122.820 0.052 0.000 1.969 98 A HA -0.004 4.320 4.320 0.007 0.000 0.218 98 A C 2.357 179.993 177.584 0.086 0.000 1.169 98 A CA 1.633 53.703 52.037 0.056 0.000 0.635 98 A CB -0.878 18.139 19.000 0.029 0.000 0.810 98 A HN 0.511 nan 8.150 nan 0.000 0.445 99 G N -0.333 108.518 108.800 0.086 0.000 2.394 99 G HA2 -0.161 3.803 3.960 0.007 0.000 0.215 99 G HA3 -0.161 3.803 3.960 0.007 0.000 0.215 99 G C 1.120 176.084 174.900 0.107 0.000 1.165 99 G CA 1.114 46.292 45.100 0.131 0.000 0.784 99 G HN 0.429 nan 8.290 nan 0.000 0.535 100 D N 0.667 121.103 120.400 0.061 0.000 2.123 100 D HA -0.056 4.588 4.640 0.007 0.000 0.200 100 D C 2.629 178.929 176.300 0.001 0.000 0.976 100 D CA 0.187 54.199 54.000 0.021 0.000 0.831 100 D CB -0.067 40.744 40.800 0.018 0.000 0.974 100 D HN 0.153 nan 8.370 nan 0.000 0.469 101 I N 0.844 121.439 120.570 0.043 0.000 2.151 101 I HA -0.258 3.916 4.170 0.007 0.000 0.243 101 I C 2.309 178.433 176.117 0.012 0.000 1.080 101 I CA 0.938 62.269 61.300 0.051 0.000 1.339 101 I CB -1.283 36.786 38.000 0.114 0.000 1.039 101 I HN -0.020 nan 8.210 nan 0.000 0.409 102 F N 1.894 121.769 119.950 -0.125 0.000 2.134 102 F HA -0.220 4.309 4.527 0.003 0.000 0.299 102 F C 2.609 178.176 175.800 -0.389 0.000 1.097 102 F CA 2.081 59.962 58.000 -0.198 0.000 1.264 102 F CB -0.555 38.380 39.000 -0.108 0.000 1.001 102 F HN 0.202 nan 8.300 nan 0.000 0.479 103 E N 0.218 120.102 120.200 -0.526 0.000 2.051 103 E HA -0.202 4.152 4.350 0.007 0.000 0.192 103 E C 2.301 178.553 176.600 -0.580 0.000 0.991 103 E CA 1.940 57.873 56.400 -0.780 0.000 0.799 103 E CB -0.304 29.221 29.700 -0.291 0.000 0.748 103 E HN 0.542 nan 8.360 nan 0.000 0.449 104 I N 0.030 120.413 120.570 -0.311 0.000 2.233 104 I HA -0.208 3.966 4.170 0.007 0.000 0.243 104 I C 2.320 178.284 176.117 -0.255 0.000 1.093 104 I CA 0.502 61.665 61.300 -0.229 0.000 1.380 104 I CB -0.058 37.864 38.000 -0.130 0.000 1.067 104 I HN 0.051 nan 8.210 nan 0.000 0.413 105 V N 0.140 119.894 119.914 -0.266 0.000 2.307 105 V HA -0.255 3.870 4.120 0.007 0.000 0.245 105 V C 2.539 178.518 176.094 -0.193 0.000 1.045 105 V CA 2.101 64.232 62.300 -0.281 0.000 1.024 105 V CB -0.593 31.011 31.823 -0.365 0.000 0.651 105 V HN 0.363 nan 8.190 nan 0.000 0.449 106 S N 0.282 115.815 115.700 -0.279 0.000 2.353 106 S HA -0.222 4.252 4.470 0.007 0.000 0.222 106 S C 2.231 176.712 174.600 -0.198 0.000 1.035 106 S CA 1.838 59.896 58.200 -0.238 0.000 1.025 106 S CB -0.428 62.427 63.200 -0.575 0.000 0.902 106 S HN 0.616 nan 8.310 nan 0.000 0.440 107 S N 1.836 117.361 115.700 -0.292 0.000 2.374 107 S HA -0.162 4.313 4.470 0.007 0.000 0.227 107 S C 2.226 176.803 174.600 -0.037 0.000 1.037 107 S CA 1.137 59.263 58.200 -0.124 0.000 1.024 107 S CB -0.606 62.524 63.200 -0.117 0.000 0.861 107 S HN 0.632 nan 8.310 nan 0.000 0.456 108 A N 0.962 123.733 122.820 -0.081 0.000 1.930 108 A HA -0.022 4.303 4.320 0.007 0.000 0.217 108 A C 2.338 179.942 177.584 0.033 0.000 1.175 108 A CA 1.392 53.403 52.037 -0.043 0.000 0.627 108 A CB -0.799 18.120 19.000 -0.135 0.000 0.815 108 A HN 0.353 nan 8.150 nan 0.000 0.443 109 V N 0.022 119.957 119.914 0.035 0.000 2.343 109 V HA -0.307 3.817 4.120 0.007 0.000 0.247 109 V C 2.583 178.756 176.094 0.130 0.000 1.051 109 V CA 2.219 64.602 62.300 0.137 0.000 1.036 109 V CB -0.715 31.184 31.823 0.128 0.000 0.654 109 V HN 0.585 nan 8.190 nan 0.000 0.451 110 M N -1.339 118.281 119.600 0.033 0.000 2.374 110 M HA -0.152 4.332 4.480 0.007 0.000 0.264 110 M C 2.085 178.480 176.300 0.159 0.000 1.067 110 M CA 1.543 56.825 55.300 -0.030 0.000 1.103 110 M CB -0.336 32.038 32.600 -0.377 0.000 1.402 110 M HN 0.626 nan 8.290 nan 0.000 0.444 111 W N 2.006 123.289 121.300 -0.030 0.000 2.407 111 W HA -0.130 4.535 4.660 0.008 0.000 0.305 111 W C 1.484 177.979 176.519 -0.039 0.000 1.196 111 W CA 1.412 58.755 57.345 -0.003 0.000 1.311 111 W CB -0.546 28.886 29.460 -0.047 0.000 1.135 111 W HN 0.238 nan 8.180 nan 0.000 0.514 112 N N 0.485 119.207 118.700 0.036 0.000 2.149 112 N HA -0.169 4.575 4.740 0.007 0.000 0.188 112 N C 1.835 177.224 175.510 -0.201 0.000 1.019 112 N CA 2.076 54.906 53.050 -0.368 0.000 0.857 112 N CB -1.119 36.633 38.487 -1.225 0.000 0.997 112 N HN 0.059 nan 8.380 nan 0.000 0.426 113 C N 0.524 119.869 119.300 0.075 0.000 2.436 113 C HA -0.014 4.451 4.460 0.007 0.000 0.277 113 C C 2.829 178.010 174.990 0.319 0.000 1.241 113 C CA 0.664 59.836 59.018 0.256 0.000 1.721 113 C CB -1.315 26.404 27.740 -0.035 0.000 2.043 113 C HN 0.510 nan 8.230 nan 0.000 0.472 114 A N 0.720 123.663 122.820 0.205 0.000 1.903 114 A HA -0.155 4.169 4.320 0.007 0.000 0.219 114 A C 2.348 180.006 177.584 0.123 0.000 1.191 114 A CA 2.742 54.856 52.037 0.129 0.000 0.638 114 A CB -1.090 17.917 19.000 0.013 0.000 0.823 114 A HN 0.649 nan 8.150 nan 0.000 0.451 115 A N -0.794 122.017 122.820 -0.015 0.000 1.877 115 A HA -0.154 4.170 4.320 0.007 0.000 0.216 115 A C 2.260 179.897 177.584 0.088 0.000 1.186 115 A CA 1.853 53.880 52.037 -0.017 0.000 0.620 115 A CB -0.499 18.444 19.000 -0.095 0.000 0.822 115 A HN 0.561 nan 8.150 nan 0.000 0.443 116 R N -1.306 119.274 120.500 0.134 0.000 2.096 116 R HA -0.177 4.167 4.340 0.007 0.000 0.235 116 R C 2.163 178.643 176.300 0.300 0.000 1.127 116 R CA 1.636 57.803 56.100 0.113 0.000 0.968 116 R CB -0.379 29.950 30.300 0.049 0.000 0.861 116 R HN 0.834 nan 8.270 nan 0.000 0.440 117 W N 1.530 122.985 121.300 0.258 0.000 2.355 117 W HA -0.201 4.464 4.660 0.009 0.000 0.309 117 W C 0.997 177.598 176.519 0.137 0.000 1.206 117 W CA 1.443 58.936 57.345 0.248 0.000 1.284 117 W CB -0.364 29.198 29.460 0.169 0.000 1.145 117 W HN 0.176 nan 8.180 nan 0.000 0.502 118 N N 0.401 119.250 118.700 0.248 0.000 2.142 118 N HA -0.179 4.566 4.740 0.007 0.000 0.186 118 N C 1.931 177.454 175.510 0.022 0.000 1.023 118 N CA 1.763 54.876 53.050 0.105 0.000 0.852 118 N CB -1.117 37.460 38.487 0.149 0.000 0.998 118 N HN 0.026 nan 8.380 nan 0.000 0.424 119 S N 0.791 116.519 115.700 0.048 0.000 2.400 119 S HA -0.156 4.319 4.470 0.007 0.000 0.234 119 S C 1.772 176.371 174.600 -0.001 0.000 1.049 119 S CA 1.049 59.263 58.200 0.024 0.000 1.039 119 S CB -0.214 63.001 63.200 0.025 0.000 0.856 119 S HN 0.313 nan 8.310 nan 0.000 0.465 120 L N 0.543 121.755 121.223 -0.018 0.000 2.209 120 L HA 0.229 4.573 4.340 0.007 0.000 0.207 120 L C 2.100 178.854 176.870 -0.194 0.000 1.094 120 L CA 1.374 56.176 54.840 -0.063 0.000 0.790 120 L CB -0.477 41.561 42.059 -0.035 0.000 0.932 120 L HN 0.240 nan 8.230 nan 0.000 0.447 121 M N -0.229 119.199 119.600 -0.286 0.000 2.279 121 M HA -0.046 4.438 4.480 0.007 0.000 0.264 121 M C 1.992 178.208 176.300 -0.140 0.000 1.062 121 M CA 1.670 56.798 55.300 -0.286 0.000 1.099 121 M CB -0.943 31.469 32.600 -0.313 0.000 1.394 121 M HN 0.399 nan 8.290 nan 0.000 0.426 122 V N -3.416 116.448 119.914 -0.084 0.000 3.647 122 V HA 0.527 4.651 4.120 0.007 0.000 0.279 122 V C 1.136 177.208 176.094 -0.037 0.000 1.314 122 V CA 0.679 62.954 62.300 -0.042 0.000 1.125 122 V CB -0.434 31.384 31.823 -0.008 0.000 0.907 122 V HN 0.596 nan 8.190 nan 0.000 0.434 123 G N 0.753 109.523 108.800 -0.050 0.000 2.144 123 G HA2 -0.208 3.756 3.960 0.007 0.000 0.218 123 G HA3 -0.208 3.756 3.960 0.007 0.000 0.218 123 G C 0.196 175.086 174.900 -0.018 0.000 0.988 123 G CA 0.262 45.339 45.100 -0.038 0.000 0.659 123 G HN 0.608 nan 8.290 nan 0.000 0.522 124 E N 0.503 120.698 120.200 -0.008 0.000 2.403 124 E HA 0.419 4.773 4.350 0.007 0.000 0.187 124 E C 1.609 178.223 176.600 0.023 0.000 1.073 124 E CA 0.239 56.643 56.400 0.006 0.000 0.888 124 E CB 0.218 29.923 29.700 0.008 0.000 1.035 124 E HN 1.445 nan 8.360 nan 0.000 0.471 125 G N 1.944 110.764 108.800 0.033 0.000 2.698 125 G HA2 -0.299 3.665 3.960 0.007 0.000 0.233 125 G HA3 -0.299 3.665 3.960 0.007 0.000 0.233 125 G C -1.162 173.844 174.900 0.176 0.000 1.352 125 G CA -0.260 44.889 45.100 0.082 0.000 0.879 125 G HN 0.340 nan 8.290 nan 0.000 0.567 126 W N 1.940 123.211 121.300 -0.049 0.000 2.393 126 W HA 0.619 5.284 4.660 0.007 0.000 0.315 126 W C 0.346 176.860 176.519 -0.009 0.000 1.009 126 W CA -1.098 56.218 57.345 -0.048 0.000 1.313 126 W CB 0.812 30.232 29.460 -0.066 0.000 1.269 126 W HN 0.721 nan 8.180 nan 0.000 0.420 127 R N 2.001 122.242 120.500 -0.431 0.000 2.640 127 R HA -0.063 4.282 4.340 0.007 0.000 0.270 127 R C 1.483 177.516 176.300 -0.445 0.000 1.024 127 R CA 1.163 57.055 56.100 -0.347 0.000 1.085 127 R CB 0.906 31.038 30.300 -0.282 0.000 0.963 127 R HN 0.561 nan 8.270 nan 0.000 0.426 128 S N 1.159 116.752 115.700 -0.178 0.000 2.520 128 S HA 0.092 4.566 4.470 0.007 0.000 0.219 128 S C 0.215 174.790 174.600 -0.041 0.000 1.028 128 S CA -0.328 57.823 58.200 -0.082 0.000 0.921 128 S CB 0.684 63.884 63.200 -0.001 0.000 0.844 128 S HN 0.429 nan 8.310 nan 0.000 0.495 129 Q N 2.780 122.562 119.800 -0.030 0.000 2.322 129 Q HA 0.541 4.886 4.340 0.007 0.000 0.265 129 Q C -2.672 173.364 176.000 0.061 0.000 0.985 129 Q CA -2.091 53.717 55.803 0.007 0.000 0.849 129 Q CB 1.748 30.494 28.738 0.014 0.000 1.274 129 Q HN 0.324 nan 8.270 nan 0.000 0.449 130 P HA 0.198 nan 4.420 nan 0.000 0.273 130 P C -0.656 176.625 177.300 -0.032 0.000 1.250 130 P CA -0.362 62.731 63.100 -0.013 0.000 0.793 130 P CB 0.932 32.596 31.700 -0.060 0.000 1.011 131 R N 0.523 120.946 120.500 -0.129 0.000 2.234 131 R HA 0.421 4.766 4.340 0.007 0.000 0.324 131 R C -0.553 175.621 176.300 -0.210 0.000 1.054 131 R CA -0.052 56.007 56.100 -0.069 0.000 0.912 131 R CB 0.150 30.426 30.300 -0.039 0.000 1.030 131 R HN 0.485 nan 8.270 nan 0.000 0.455 132 Y N -0.050 120.360 120.300 0.183 0.000 2.524 132 Y HA 0.188 4.742 4.550 0.007 0.000 0.344 132 Y C 0.529 176.626 175.900 0.327 0.000 1.012 132 Y CA -0.822 57.432 58.100 0.256 0.000 1.068 132 Y CB 2.160 40.809 38.460 0.314 0.000 1.249 132 Y HN 0.490 nan 8.280 nan 0.000 0.468 133 S N 2.623 118.507 115.700 0.307 0.000 2.546 133 S HA 0.037 4.511 4.470 0.007 0.000 0.290 133 S C 0.114 174.607 174.600 -0.179 0.000 1.262 133 S CA -0.552 57.703 58.200 0.090 0.000 1.083 133 S CB 0.021 63.251 63.200 0.051 0.000 0.859 133 S HN 0.686 nan 8.310 nan 0.000 0.495 134 R N 5.036 125.286 120.500 -0.416 0.000 2.484 134 R HA 0.183 4.527 4.340 0.007 0.000 0.293 134 R C -2.249 173.601 176.300 -0.751 0.000 1.023 134 R CA -1.020 54.418 56.100 -1.103 0.000 1.037 134 R CB -0.021 29.824 30.300 -0.759 0.000 0.951 134 R HN 0.428 nan 8.270 nan 0.000 0.418 135 P HA -0.009 nan 4.420 nan 0.000 0.269 135 P C 0.031 177.139 177.300 -0.320 0.000 1.217 135 P CA 0.016 62.858 63.100 -0.430 0.000 0.783 135 P CB 0.925 32.407 31.700 -0.363 0.000 0.898 136 T N -1.739 112.709 114.554 -0.176 0.000 2.969 136 T HA 0.136 4.491 4.350 0.007 0.000 0.250 136 T C 0.696 175.325 174.700 -0.117 0.000 1.021 136 T CA -0.115 61.900 62.100 -0.143 0.000 1.003 136 T CB -0.446 68.365 68.868 -0.096 0.000 1.040 136 T HN 0.144 nan 8.240 nan 0.000 0.492 137 L N 4.469 125.642 121.223 -0.085 0.000 2.514 137 L HA 0.342 4.687 4.340 0.007 0.000 0.280 137 L C 0.314 177.105 176.870 -0.132 0.000 1.223 137 L CA -0.135 54.666 54.840 -0.065 0.000 0.864 137 L CB 0.462 42.541 42.059 0.033 0.000 1.118 137 L HN 0.422 nan 8.230 nan 0.000 0.494 138 S N 4.700 120.337 115.700 -0.106 0.000 2.528 138 S HA 0.500 4.974 4.470 0.007 0.000 0.277 138 S C -2.335 172.176 174.600 -0.148 0.000 1.297 138 S CA -1.220 56.908 58.200 -0.121 0.000 1.052 138 S CB 0.302 63.452 63.200 -0.084 0.000 0.917 138 S HN 0.580 nan 8.310 nan 0.000 0.492 139 P HA 0.342 nan 4.420 nan 0.000 0.269 139 P C -0.575 176.640 177.300 -0.142 0.000 1.209 139 P CA -0.027 62.946 63.100 -0.211 0.000 0.776 139 P CB 0.709 32.297 31.700 -0.186 0.000 0.876 140 S N 2.393 118.010 115.700 -0.139 0.000 2.570 140 S HA 0.373 4.847 4.470 0.007 0.000 0.286 140 S C -2.397 172.163 174.600 -0.067 0.000 1.143 140 S CA -1.101 57.050 58.200 -0.082 0.000 0.921 140 S CB 0.947 64.114 63.200 -0.055 0.000 1.108 140 S HN 0.065 nan 8.310 nan 0.000 0.456 141 P HA -0.080 nan 4.420 nan 0.000 0.218 141 P C 0.978 178.272 177.300 -0.010 0.000 1.146 141 P CA 1.041 64.126 63.100 -0.025 0.000 0.813 141 P CB 0.028 31.720 31.700 -0.014 0.000 0.778 142 R N -0.793 119.700 120.500 -0.012 0.000 2.316 142 R HA 0.037 4.381 4.340 0.007 0.000 0.202 142 R C 1.446 177.758 176.300 0.020 0.000 1.029 142 R CA 0.578 56.675 56.100 -0.005 0.000 1.018 142 R CB -0.253 30.040 30.300 -0.012 0.000 0.888 142 R HN 0.263 nan 8.270 nan 0.000 0.471 143 R N 0.444 120.971 120.500 0.046 0.000 2.507 143 R HA 0.128 4.472 4.340 0.007 0.000 0.298 143 R C -0.002 176.467 176.300 0.282 0.000 0.999 143 R CA -0.116 56.069 56.100 0.141 0.000 1.082 143 R CB 0.558 30.944 30.300 0.143 0.000 1.246 143 R HN 0.209 nan 8.270 nan 0.000 0.553 144 Q N 0.653 120.548 119.800 0.159 0.000 2.382 144 Q HA 0.359 4.704 4.340 0.007 0.000 0.229 144 Q C -0.175 175.902 176.000 0.129 0.000 1.006 144 Q CA -0.309 55.615 55.803 0.202 0.000 0.916 144 Q CB 1.699 30.485 28.738 0.079 0.000 1.235 144 Q HN 0.028 nan 8.270 nan 0.000 0.512 145 V N -3.159 116.814 119.914 0.097 0.000 3.147 145 V HA 0.925 5.049 4.120 0.007 0.000 0.306 145 V C -1.461 174.588 176.094 -0.075 0.000 1.209 145 V CA -1.139 61.158 62.300 -0.006 0.000 1.023 145 V CB 1.719 33.533 31.823 -0.014 0.000 1.059 145 V HN 0.807 nan 8.190 nan 0.000 0.435 146 A N 2.081 124.830 122.820 -0.118 0.000 2.331 146 A HA 0.866 5.190 4.320 0.007 0.000 0.320 146 A C -0.641 176.963 177.584 0.032 0.000 1.138 146 A CA -0.736 51.226 52.037 -0.125 0.000 0.790 146 A CB 1.649 20.469 19.000 -0.301 0.000 1.206 146 A HN 1.410 nan 8.150 nan 0.000 0.470 147 V N 3.725 123.694 119.914 0.093 0.000 2.383 147 V HA 0.328 4.452 4.120 0.007 0.000 0.275 147 V C -0.320 175.938 176.094 0.273 0.000 1.036 147 V CA -0.062 62.328 62.300 0.150 0.000 0.889 147 V CB 0.827 32.743 31.823 0.156 0.000 0.985 147 V HN 0.699 nan 8.190 nan 0.000 0.459 148 L N 4.826 126.143 121.223 0.156 0.000 2.337 148 L HA 0.458 4.802 4.340 0.007 0.000 0.269 148 L C 0.070 176.965 176.870 0.040 0.000 1.018 148 L CA -0.479 54.454 54.840 0.155 0.000 0.876 148 L CB 1.198 43.338 42.059 0.136 0.000 1.236 148 L HN 0.536 nan 8.230 nan 0.000 0.436 149 N N 4.156 122.886 118.700 0.050 0.000 2.452 149 N HA 0.268 5.013 4.740 0.007 0.000 0.266 149 N C -0.828 174.604 175.510 -0.131 0.000 1.175 149 N CA 0.130 53.160 53.050 -0.032 0.000 0.945 149 N CB 0.698 39.162 38.487 -0.038 0.000 1.063 149 N HN 0.484 nan 8.380 nan 0.000 0.472 150 L N 4.938 126.029 121.223 -0.220 0.000 2.343 150 L HA 0.513 4.857 4.340 0.007 0.000 0.275 150 L C -1.706 174.904 176.870 -0.433 0.000 1.056 150 L CA -1.856 52.689 54.840 -0.491 0.000 0.804 150 L CB 1.532 43.349 42.059 -0.404 0.000 1.203 150 L HN 0.433 nan 8.230 nan 0.000 0.440 151 P HA 0.113 nan 4.420 nan 0.000 0.274 151 P C 0.167 177.392 177.300 -0.125 0.000 1.246 151 P CA -0.450 62.446 63.100 -0.341 0.000 0.795 151 P CB 0.909 32.368 31.700 -0.401 0.000 1.006 152 R N 0.444 120.915 120.500 -0.048 0.000 2.096 152 R HA -0.090 4.255 4.340 0.007 0.000 0.240 152 R C 0.874 177.207 176.300 0.054 0.000 1.139 152 R CA 1.522 57.629 56.100 0.011 0.000 0.952 152 R CB -0.434 29.876 30.300 0.016 0.000 0.854 152 R HN 0.476 nan 8.270 nan 0.000 0.436 153 S N -0.360 115.381 115.700 0.069 0.000 2.429 153 S HA 0.477 4.952 4.470 0.007 0.000 0.302 153 S C -1.257 173.459 174.600 0.193 0.000 1.115 153 S CA -0.731 57.531 58.200 0.104 0.000 1.095 153 S CB 0.560 63.805 63.200 0.075 0.000 0.987 153 S HN 0.217 nan 8.310 nan 0.000 0.474 154 F N 3.171 123.112 119.950 -0.016 0.000 2.719 154 F HA 0.453 4.983 4.527 0.005 0.000 0.309 154 F C -1.896 173.906 175.800 0.004 0.000 1.138 154 F CA -1.015 56.967 58.000 -0.030 0.000 0.943 154 F CB 1.689 40.644 39.000 -0.076 0.000 1.304 154 F HN 0.515 nan 8.300 nan 0.000 0.445 155 D N 3.836 123.774 120.400 -0.770 0.000 2.469 155 D HA 0.169 4.814 4.640 0.007 0.000 0.251 155 D C 0.844 176.636 176.300 -0.846 0.000 1.173 155 D CA -0.578 53.066 54.000 -0.594 0.000 0.882 155 D CB 0.648 41.167 40.800 -0.468 0.000 1.129 155 D HN 0.696 nan 8.370 nan 0.000 0.549 156 W N 3.544 124.664 121.300 -0.299 0.000 2.389 156 W HA -0.128 4.535 4.660 0.005 0.000 0.267 156 W C 0.202 176.673 176.519 -0.079 0.000 1.219 156 W CA 0.166 57.475 57.345 -0.060 0.000 1.189 156 W CB -0.850 28.666 29.460 0.093 0.000 1.129 156 W HN 0.158 nan 8.180 nan 0.000 0.581 157 V N 2.620 122.109 119.914 -0.709 0.000 2.759 157 V HA -0.285 3.839 4.120 0.007 0.000 0.256 157 V C 2.848 178.807 176.094 -0.226 0.000 1.080 157 V CA 2.355 64.303 62.300 -0.586 0.000 1.101 157 V CB -0.915 30.471 31.823 -0.728 0.000 0.698 157 V HN 0.390 nan 8.190 nan 0.000 0.477 158 S N -0.405 115.145 115.700 -0.251 0.000 2.515 158 S HA 0.018 4.493 4.470 0.007 0.000 0.231 158 S C 1.772 176.420 174.600 0.080 0.000 0.987 158 S CA 0.719 58.850 58.200 -0.114 0.000 0.936 158 S CB -0.431 62.650 63.200 -0.199 0.000 0.766 158 S HN 0.554 nan 8.310 nan 0.000 0.528 159 L N 0.541 121.873 121.223 0.182 0.000 2.201 159 L HA 0.170 4.514 4.340 0.007 0.000 0.212 159 L C 0.970 177.940 176.870 0.166 0.000 1.105 159 L CA 0.447 55.440 54.840 0.256 0.000 0.775 159 L CB -0.502 41.756 42.059 0.332 0.000 0.913 159 L HN 0.314 nan 8.230 nan 0.000 0.440 160 L N 0.800 122.100 121.223 0.128 0.000 2.439 160 L HA 0.106 4.451 4.340 0.007 0.000 0.269 160 L C 0.435 177.340 176.870 0.058 0.000 1.179 160 L CA -0.525 54.374 54.840 0.098 0.000 0.828 160 L CB 0.923 43.037 42.059 0.091 0.000 1.106 160 L HN -0.092 nan 8.230 nan 0.000 0.467 161 V N 0.897 120.837 119.914 0.044 0.000 2.953 161 V HA -0.033 4.091 4.120 0.007 0.000 0.304 161 V C -1.728 174.376 176.094 0.018 0.000 1.138 161 V CA -0.790 61.524 62.300 0.023 0.000 1.266 161 V CB -0.225 31.605 31.823 0.011 0.000 0.923 161 V HN 0.684 nan 8.190 nan 0.000 0.505 162 P HA -0.048 nan 4.420 nan 0.000 0.220 162 P C 1.217 178.519 177.300 0.005 0.000 1.148 162 P CA 1.364 64.468 63.100 0.007 0.000 0.803 162 P CB 0.156 31.860 31.700 0.006 0.000 0.782 163 E N -0.907 119.297 120.200 0.006 0.000 2.152 163 E HA -0.076 4.278 4.350 0.007 0.000 0.192 163 E C 2.039 178.644 176.600 0.008 0.000 0.983 163 E CA 1.074 57.478 56.400 0.006 0.000 0.818 163 E CB -0.941 28.762 29.700 0.005 0.000 0.758 163 E HN 0.155 nan 8.360 nan 0.000 0.467 164 S N 0.851 116.558 115.700 0.012 0.000 2.357 164 S HA -0.155 4.319 4.470 0.007 0.000 0.221 164 S C 1.878 176.483 174.600 0.008 0.000 1.031 164 S CA 0.933 59.143 58.200 0.017 0.000 0.982 164 S CB -0.189 63.031 63.200 0.033 0.000 0.853 164 S HN 0.295 nan 8.310 nan 0.000 0.458 165 Q N 0.935 120.733 119.800 -0.002 0.000 2.135 165 Q HA -0.194 4.150 4.340 0.007 0.000 0.204 165 Q C 2.043 178.034 176.000 -0.015 0.000 0.981 165 Q CA 1.305 57.092 55.803 -0.026 0.000 0.856 165 Q CB -0.307 28.409 28.738 -0.036 0.000 0.902 165 Q HN 0.628 nan 8.270 nan 0.000 0.425 166 E N 0.188 120.387 120.200 -0.003 0.000 2.085 166 E HA -0.183 4.172 4.350 0.007 0.000 0.194 166 E C 2.127 178.738 176.600 0.018 0.000 0.994 166 E CA 1.463 57.867 56.400 0.005 0.000 0.801 166 E CB -0.069 29.635 29.700 0.007 0.000 0.743 166 E HN 0.126 nan 8.360 nan 0.000 0.453 167 V N 1.339 121.265 119.914 0.020 0.000 2.295 167 V HA -0.266 3.859 4.120 0.007 0.000 0.246 167 V C 2.245 178.377 176.094 0.064 0.000 1.049 167 V CA 1.622 63.942 62.300 0.033 0.000 1.024 167 V CB -0.388 31.443 31.823 0.014 0.000 0.648 167 V HN 0.265 nan 8.190 nan 0.000 0.447 168 I N 0.150 120.747 120.570 0.046 0.000 2.264 168 I HA -0.240 3.934 4.170 0.007 0.000 0.248 168 I C 2.593 178.770 176.117 0.101 0.000 1.111 168 I CA 1.812 63.160 61.300 0.080 0.000 1.382 168 I CB -0.281 37.718 38.000 -0.003 0.000 1.060 168 I HN 0.363 nan 8.210 nan 0.000 0.418 169 E N 1.003 121.227 120.200 0.040 0.000 2.152 169 E HA -0.193 4.162 4.350 0.007 0.000 0.192 169 E C 1.994 178.613 176.600 0.031 0.000 0.983 169 E CA 1.224 57.634 56.400 0.016 0.000 0.818 169 E CB -0.067 29.627 29.700 -0.010 0.000 0.758 169 E HN 0.293 nan 8.360 nan 0.000 0.467 170 E N -0.350 119.885 120.200 0.058 0.000 2.072 170 E HA -0.154 4.200 4.350 0.007 0.000 0.191 170 E C 1.855 178.512 176.600 0.095 0.000 0.985 170 E CA 0.870 57.307 56.400 0.062 0.000 0.801 170 E CB -0.433 29.306 29.700 0.065 0.000 0.750 170 E HN 0.362 nan 8.360 nan 0.000 0.452 171 F N 2.075 122.020 119.950 -0.007 0.000 2.126 171 F HA -0.196 4.335 4.527 0.007 0.000 0.299 171 F C 2.327 178.125 175.800 -0.004 0.000 1.096 171 F CA 1.605 59.604 58.000 -0.002 0.000 1.255 171 F CB -0.090 38.909 39.000 -0.002 0.000 0.997 171 F HN -0.134 nan 8.300 nan 0.000 0.479 172 R N -0.036 120.377 120.500 -0.144 0.000 2.092 172 R HA -0.057 4.287 4.340 0.007 0.000 0.231 172 R C 2.499 178.696 176.300 -0.172 0.000 1.119 172 R CA 1.018 56.981 56.100 -0.228 0.000 0.970 172 R CB -0.785 29.458 30.300 -0.094 0.000 0.864 172 R HN 0.393 nan 8.270 nan 0.000 0.440 173 A N 0.838 123.601 122.820 -0.096 0.000 1.883 173 A HA -0.135 4.190 4.320 0.007 0.000 0.217 173 A C 2.371 179.905 177.584 -0.085 0.000 1.186 173 A CA 1.926 53.921 52.037 -0.069 0.000 0.624 173 A CB -1.289 17.691 19.000 -0.033 0.000 0.822 173 A HN 0.474 nan 8.150 nan 0.000 0.444 174 G N -0.112 108.629 108.800 -0.098 0.000 2.446 174 G HA2 -0.220 3.744 3.960 0.007 0.000 0.217 174 G HA3 -0.220 3.744 3.960 0.007 0.000 0.217 174 G C 1.539 176.352 174.900 -0.146 0.000 1.168 174 G CA 1.095 46.136 45.100 -0.099 0.000 0.771 174 G HN 0.440 nan 8.290 nan 0.000 0.551 175 L N -0.378 120.689 121.223 -0.261 0.000 2.079 175 L HA -0.089 4.255 4.340 0.007 0.000 0.210 175 L C 3.115 179.903 176.870 -0.136 0.000 1.081 175 L CA 1.150 55.848 54.840 -0.238 0.000 0.752 175 L CB -0.450 41.396 42.059 -0.355 0.000 0.896 175 L HN 0.193 nan 8.230 nan 0.000 0.433 176 R N 0.187 120.617 120.500 -0.117 0.000 2.105 176 R HA -0.159 4.185 4.340 0.007 0.000 0.239 176 R C 2.364 178.631 176.300 -0.055 0.000 1.135 176 R CA 1.191 57.246 56.100 -0.074 0.000 0.967 176 R CB -0.092 30.171 30.300 -0.063 0.000 0.861 176 R HN 0.337 nan 8.270 nan 0.000 0.442 177 K N 0.369 120.737 120.400 -0.054 0.000 2.074 177 K HA -0.162 4.162 4.320 0.007 0.000 0.209 177 K C 0.927 177.507 176.600 -0.033 0.000 1.048 177 K CA 1.440 57.705 56.287 -0.037 0.000 0.926 177 K CB -0.092 32.389 32.500 -0.032 0.000 0.713 177 K HN 0.272 nan 8.250 nan 0.000 0.444 178 D N -0.217 120.159 120.400 -0.040 0.000 2.324 178 D HA 0.038 4.682 4.640 0.007 0.000 0.235 178 D C 0.618 176.900 176.300 -0.029 0.000 1.095 178 D CA 0.455 54.437 54.000 -0.031 0.000 0.871 178 D CB 0.207 40.988 40.800 -0.032 0.000 0.906 178 D HN 0.372 nan 8.370 nan 0.000 0.522 179 G N 1.263 110.043 108.800 -0.033 0.000 2.323 179 G HA2 -0.278 3.687 3.960 0.007 0.000 0.292 179 G HA3 -0.278 3.687 3.960 0.007 0.000 0.292 179 G C 0.031 174.913 174.900 -0.029 0.000 1.040 179 G CA 0.305 45.388 45.100 -0.028 0.000 0.942 179 G HN 0.337 nan 8.290 nan 0.000 0.506 180 L N -1.235 119.962 121.223 -0.043 0.000 2.309 180 L HA 0.980 5.324 4.340 0.007 0.000 0.261 180 L C 0.745 177.580 176.870 -0.059 0.000 1.021 180 L CA -0.685 54.130 54.840 -0.042 0.000 0.823 180 L CB 2.139 44.172 42.059 -0.045 0.000 1.366 180 L HN 0.304 nan 8.230 nan 0.000 0.423 181 G N 0.116 108.891 108.800 -0.041 0.000 2.733 181 G HA2 0.695 4.660 3.960 0.007 0.000 0.288 181 G HA3 0.695 4.660 3.960 0.007 0.000 0.288 181 G C -2.104 172.785 174.900 -0.018 0.000 1.373 181 G CA -0.451 44.621 45.100 -0.046 0.000 0.895 181 G HN 0.343 nan 8.290 nan 0.000 0.479 182 L N 1.466 122.684 121.223 -0.008 0.000 2.481 182 L HA 0.454 4.798 4.340 0.007 0.000 0.255 182 L C -2.306 174.596 176.870 0.054 0.000 1.192 182 L CA -1.437 53.441 54.840 0.064 0.000 0.924 182 L CB 1.519 43.648 42.059 0.118 0.000 1.179 182 L HN 0.238 nan 8.230 nan 0.000 0.491 183 P HA 0.340 nan 4.420 nan 0.000 0.269 183 P C -0.794 176.542 177.300 0.060 0.000 1.209 183 P CA -0.095 63.026 63.100 0.036 0.000 0.776 183 P CB 0.631 32.361 31.700 0.050 0.000 0.876 184 T N -1.383 113.147 114.554 -0.039 0.000 2.855 184 T HA 0.573 4.928 4.350 0.007 0.000 0.281 184 T C 0.612 175.296 174.700 -0.026 0.000 1.007 184 T CA -0.506 61.562 62.100 -0.053 0.000 1.009 184 T CB 1.379 69.971 68.868 -0.460 0.000 0.983 184 T HN 0.428 nan 8.240 nan 0.000 0.455 185 S N 1.929 117.720 115.700 0.151 0.000 3.769 185 S HA 0.772 5.246 4.470 0.007 0.000 0.183 185 S C 0.171 174.962 174.600 0.318 0.000 0.903 185 S CA -0.246 58.053 58.200 0.165 0.000 1.413 185 S CB 0.542 63.855 63.200 0.190 0.000 0.753 185 S HN 1.000 nan 8.310 nan 0.000 0.773 186 T N 2.343 117.123 114.554 0.378 0.000 3.047 186 T HA 0.577 4.932 4.350 0.007 0.000 0.340 186 T C -3.162 171.697 174.700 0.265 0.000 1.421 186 T CA -1.177 61.170 62.100 0.412 0.000 1.090 186 T CB 1.681 70.792 68.868 0.405 0.000 1.292 186 T HN 0.454 nan 8.240 nan 0.000 0.480 187 P HA 0.440 nan 4.420 nan 0.000 0.279 187 P C -0.002 177.276 177.300 -0.036 0.000 1.282 187 P CA -0.084 63.008 63.100 -0.014 0.000 0.788 187 P CB 0.897 32.351 31.700 -0.410 0.000 1.139 188 D N -1.123 119.215 120.400 -0.103 0.000 2.249 188 D HA 0.098 4.742 4.640 0.007 0.000 0.205 188 D C 0.469 176.720 176.300 -0.083 0.000 0.962 188 D CA 1.034 55.010 54.000 -0.041 0.000 0.860 188 D CB 0.225 41.061 40.800 0.059 0.000 0.955 188 D HN 0.177 nan 8.370 nan 0.000 0.505 189 L N -0.294 120.814 121.223 -0.190 0.000 2.482 189 L HA 0.583 4.928 4.340 0.007 0.000 0.263 189 L C -1.975 174.736 176.870 -0.264 0.000 0.957 189 L CA -0.616 54.114 54.840 -0.183 0.000 0.836 189 L CB 2.104 44.073 42.059 -0.150 0.000 1.324 189 L HN -0.178 nan 8.230 nan 0.000 0.406 190 A N 4.064 126.781 122.820 -0.171 0.000 2.371 190 A HA 0.807 5.132 4.320 0.007 0.000 0.311 190 A C -1.451 176.072 177.584 -0.102 0.000 1.068 190 A CA -0.535 51.402 52.037 -0.166 0.000 0.744 190 A CB 1.929 20.885 19.000 -0.073 0.000 1.239 190 A HN 0.421 nan 8.150 nan 0.000 0.435 191 V N 2.820 122.668 119.914 -0.110 0.000 2.398 191 V HA 0.584 4.709 4.120 0.007 0.000 0.286 191 V C 0.127 176.217 176.094 -0.008 0.000 1.026 191 V CA -0.381 61.904 62.300 -0.024 0.000 0.868 191 V CB 1.111 32.956 31.823 0.037 0.000 0.982 191 V HN 1.085 nan 8.190 nan 0.000 0.443 192 V N 3.149 123.065 119.914 0.003 0.000 2.864 192 V HA 0.705 4.830 4.120 0.007 0.000 0.314 192 V C -0.105 175.976 176.094 -0.023 0.000 1.073 192 V CA -0.935 61.362 62.300 -0.004 0.000 0.956 192 V CB 1.922 33.751 31.823 0.011 0.000 1.023 192 V HN 0.476 nan 8.190 nan 0.000 0.435 193 V N 4.079 123.981 119.914 -0.020 0.000 2.617 193 V HA 0.036 4.160 4.120 0.007 0.000 0.304 193 V C 0.561 176.610 176.094 -0.076 0.000 1.040 193 V CA 0.165 62.446 62.300 -0.030 0.000 1.149 193 V CB 0.535 32.347 31.823 -0.019 0.000 0.914 193 V HN 0.822 nan 8.190 nan 0.000 0.487 194 L N 9.385 130.545 121.223 -0.105 0.000 2.410 194 L HA 0.345 4.689 4.340 0.007 0.000 0.273 194 L C -2.124 174.655 176.870 -0.152 0.000 1.144 194 L CA -0.932 53.791 54.840 -0.196 0.000 0.863 194 L CB 0.598 42.509 42.059 -0.247 0.000 1.140 194 L HN 0.452 nan 8.230 nan 0.000 0.463 195 P HA 0.048 nan 4.420 nan 0.000 0.271 195 P C 0.330 177.485 177.300 -0.243 0.000 1.218 195 P CA -0.127 62.827 63.100 -0.244 0.000 0.780 195 P CB 0.625 32.080 31.700 -0.408 0.000 0.901 196 E N 2.933 123.027 120.200 -0.177 0.000 2.113 196 E HA -0.346 4.009 4.350 0.007 0.000 0.210 196 E C 1.621 178.147 176.600 -0.123 0.000 1.040 196 E CA 1.982 58.310 56.400 -0.120 0.000 0.847 196 E CB -0.136 29.507 29.700 -0.096 0.000 0.755 196 E HN 0.521 nan 8.360 nan 0.000 0.459 197 E N -0.246 119.819 120.200 -0.225 0.000 2.233 197 E HA -0.224 4.131 4.350 0.007 0.000 0.199 197 E C 1.523 178.123 176.600 -0.001 0.000 1.004 197 E CA 1.223 57.503 56.400 -0.199 0.000 0.819 197 E CB -0.475 29.013 29.700 -0.353 0.000 0.738 197 E HN 0.412 nan 8.360 nan 0.000 0.478 198 F N 1.022 120.968 119.950 -0.007 0.000 2.727 198 F HA 0.248 4.779 4.527 0.007 0.000 0.302 198 F C 2.049 177.857 175.800 0.013 0.000 1.097 198 F CA -0.289 57.726 58.000 0.025 0.000 1.330 198 F CB -0.303 38.651 39.000 -0.076 0.000 1.084 198 F HN -0.061 nan 8.300 nan 0.000 0.578 199 Q N -0.172 119.703 119.800 0.126 0.000 2.500 199 Q HA -0.145 4.199 4.340 0.007 0.000 0.213 199 Q C 0.907 176.963 176.000 0.093 0.000 0.974 199 Q CA 0.762 56.608 55.803 0.073 0.000 0.918 199 Q CB -0.272 28.475 28.738 0.016 0.000 0.980 199 Q HN 0.183 nan 8.270 nan 0.000 0.505 200 N N 0.509 119.281 118.700 0.120 0.000 2.275 200 N HA 0.021 4.765 4.740 0.007 0.000 0.236 200 N C -1.521 174.073 175.510 0.140 0.000 1.154 200 N CA -0.057 53.057 53.050 0.107 0.000 0.866 200 N CB 0.630 39.161 38.487 0.073 0.000 1.093 200 N HN -0.040 nan 8.380 nan 0.000 0.515 201 D N 0.407 120.938 120.400 0.218 0.000 2.249 201 D HA 0.112 4.757 4.640 0.007 0.000 0.246 201 D C 0.833 177.248 176.300 0.192 0.000 1.114 201 D CA -0.068 54.065 54.000 0.222 0.000 0.854 201 D CB 1.313 42.301 40.800 0.315 0.000 1.132 201 D HN 0.211 nan 8.370 nan 0.000 0.461 202 E N 1.531 121.781 120.200 0.084 0.000 2.204 202 E HA -0.187 4.168 4.350 0.007 0.000 0.195 202 E C 1.981 178.575 176.600 -0.010 0.000 0.990 202 E CA 0.818 57.245 56.400 0.045 0.000 0.821 202 E CB -0.087 29.622 29.700 0.016 0.000 0.750 202 E HN 0.598 nan 8.360 nan 0.000 0.477 203 M N -1.259 118.268 119.600 -0.121 0.000 2.202 203 M HA -0.149 4.335 4.480 0.007 0.000 0.262 203 M C 1.231 177.328 176.300 -0.338 0.000 1.063 203 M CA 1.580 56.710 55.300 -0.284 0.000 1.097 203 M CB -0.607 31.701 32.600 -0.487 0.000 1.382 203 M HN 0.044 nan 8.290 nan 0.000 0.413 204 W N 1.241 122.508 121.300 -0.055 0.000 3.180 204 W HA 0.154 4.818 4.660 0.006 0.000 0.254 204 W C 1.634 178.063 176.519 -0.150 0.000 1.318 204 W CA -0.083 57.168 57.345 -0.156 0.000 1.608 204 W CB 0.015 29.410 29.460 -0.108 0.000 1.124 204 W HN 0.210 nan 8.180 nan 0.000 0.694 205 R N -0.107 120.441 120.500 0.080 0.000 2.476 205 R HA 0.153 4.497 4.340 0.007 0.000 0.276 205 R C -0.226 176.083 176.300 0.016 0.000 0.941 205 R CA -0.107 56.020 56.100 0.046 0.000 1.088 205 R CB 0.270 30.607 30.300 0.061 0.000 1.216 205 R HN 0.143 nan 8.270 nan 0.000 0.533 206 E N 2.110 122.320 120.200 0.016 0.000 2.167 206 E HA 0.094 4.449 4.350 0.007 0.000 0.284 206 E C -0.715 175.933 176.600 0.080 0.000 1.016 206 E CA -0.133 56.288 56.400 0.035 0.000 0.817 206 E CB 1.055 30.774 29.700 0.032 0.000 1.080 206 E HN 0.077 nan 8.360 nan 0.000 0.397 207 E N 2.725 122.943 120.200 0.030 0.000 2.354 207 E HA 0.174 4.528 4.350 0.007 0.000 0.269 207 E C 0.063 176.682 176.600 0.031 0.000 1.036 207 E CA -0.315 56.090 56.400 0.008 0.000 0.876 207 E CB 0.806 30.448 29.700 -0.097 0.000 1.009 207 E HN 0.448 nan 8.360 nan 0.000 0.416 208 I N -1.078 119.510 120.570 0.030 0.000 2.612 208 I HA 0.387 4.561 4.170 0.007 0.000 0.295 208 I C 0.767 176.867 176.117 -0.030 0.000 1.011 208 I CA -0.437 60.847 61.300 -0.026 0.000 1.326 208 I CB 1.528 39.464 38.000 -0.107 0.000 1.427 208 I HN 0.479 nan 8.210 nan 0.000 0.537 209 A N 3.818 126.627 122.820 -0.019 0.000 2.081 209 A HA 0.616 4.940 4.320 0.007 0.000 0.214 209 A C 1.071 178.666 177.584 0.018 0.000 1.158 209 A CA 0.795 52.836 52.037 0.006 0.000 0.724 209 A CB -0.521 18.482 19.000 0.005 0.000 0.826 209 A HN 1.158 nan 8.150 nan 0.000 0.463 210 G N -2.097 106.704 108.800 0.001 0.000 2.349 210 G HA2 0.421 4.385 3.960 0.007 0.000 0.294 210 G HA3 0.421 4.385 3.960 0.007 0.000 0.294 210 G C -0.915 173.984 174.900 -0.003 0.000 1.380 210 G CA -0.860 44.258 45.100 0.030 0.000 0.811 210 G HN 0.155 nan 8.290 nan 0.000 0.519 211 L N 2.380 123.626 121.223 0.038 0.000 2.873 211 L HA 0.227 4.571 4.340 0.007 0.000 0.236 211 L C 1.509 178.393 176.870 0.023 0.000 1.375 211 L CA -0.271 54.575 54.840 0.010 0.000 1.239 211 L CB -0.927 41.159 42.059 0.045 0.000 1.603 211 L HN 0.714 nan 8.230 nan 0.000 0.430 212 T N -4.102 110.450 114.554 -0.003 0.000 2.795 212 T HA 0.037 4.392 4.350 0.007 0.000 0.314 212 T C 1.515 176.199 174.700 -0.026 0.000 1.069 212 T CA -0.537 61.559 62.100 -0.008 0.000 1.071 212 T CB 1.255 70.109 68.868 -0.022 0.000 0.988 212 T HN 0.261 nan 8.240 nan 0.000 0.543 213 R N 1.378 121.867 120.500 -0.019 0.000 2.096 213 R HA -0.075 4.269 4.340 0.007 0.000 0.240 213 R C -0.625 175.642 176.300 -0.054 0.000 1.139 213 R CA 1.828 57.910 56.100 -0.029 0.000 0.952 213 R CB -1.948 28.341 30.300 -0.018 0.000 0.854 213 R HN 0.594 nan 8.270 nan 0.000 0.436 214 P HA -0.099 nan 4.420 nan 0.000 0.216 214 P C 0.568 177.794 177.300 -0.122 0.000 1.153 214 P CA 1.540 64.593 63.100 -0.080 0.000 0.858 214 P CB -0.212 31.448 31.700 -0.068 0.000 0.789 215 N N -1.153 117.466 118.700 -0.134 0.000 2.216 215 N HA -0.115 4.629 4.740 0.007 0.000 0.183 215 N C 1.883 177.248 175.510 -0.240 0.000 1.017 215 N CA 0.485 53.411 53.050 -0.208 0.000 0.861 215 N CB -0.292 38.084 38.487 -0.184 0.000 0.986 215 N HN 0.229 nan 8.380 nan 0.000 0.428 216 Q N 0.701 120.405 119.800 -0.161 0.000 2.112 216 Q HA -0.173 4.171 4.340 0.007 0.000 0.206 216 Q C 1.933 177.841 176.000 -0.153 0.000 0.987 216 Q CA 1.256 56.972 55.803 -0.144 0.000 0.858 216 Q CB -0.125 28.566 28.738 -0.078 0.000 0.905 216 Q HN 0.489 nan 8.270 nan 0.000 0.420 217 I N -0.091 120.399 120.570 -0.133 0.000 2.353 217 I HA -0.231 3.943 4.170 0.007 0.000 0.248 217 I C 2.211 178.236 176.117 -0.154 0.000 1.119 217 I CA 0.358 61.591 61.300 -0.111 0.000 1.417 217 I CB -0.155 37.796 38.000 -0.082 0.000 1.078 217 I HN 0.210 nan 8.210 nan 0.000 0.421 218 L N 0.623 121.711 121.223 -0.225 0.000 1.994 218 L HA -0.203 4.141 4.340 0.007 0.000 0.208 218 L C 2.246 178.865 176.870 -0.418 0.000 1.071 218 L CA 1.986 56.648 54.840 -0.298 0.000 0.745 218 L CB -0.509 41.340 42.059 -0.350 0.000 0.892 218 L HN 0.040 nan 8.230 nan 0.000 0.431 219 L N -0.174 120.705 121.223 -0.574 0.000 2.017 219 L HA -0.179 4.165 4.340 0.007 0.000 0.208 219 L C 2.827 179.569 176.870 -0.214 0.000 1.073 219 L CA 2.112 56.591 54.840 -0.601 0.000 0.745 219 L CB -1.457 40.253 42.059 -0.582 0.000 0.894 219 L HN 0.605 nan 8.230 nan 0.000 0.432 220 S N -1.563 114.047 115.700 -0.150 0.000 2.481 220 S HA 0.000 4.475 4.470 0.007 0.000 0.231 220 S C 1.872 176.529 174.600 0.095 0.000 0.996 220 S CA 0.628 58.811 58.200 -0.028 0.000 0.942 220 S CB -0.589 62.589 63.200 -0.036 0.000 0.768 220 S HN 0.378 nan 8.310 nan 0.000 0.520 221 G N 0.477 109.289 108.800 0.021 0.000 2.796 221 G HA2 0.423 4.387 3.960 0.007 0.000 0.210 221 G HA3 0.423 4.387 3.960 0.007 0.000 0.210 221 G C 1.452 176.305 174.900 -0.078 0.000 1.146 221 G CA 0.268 45.362 45.100 -0.009 0.000 0.779 221 G HN 0.640 nan 8.290 nan 0.000 0.535 222 A N 1.164 124.013 122.820 0.048 0.000 1.978 222 A HA -0.102 4.222 4.320 0.007 0.000 0.220 222 A C 2.155 179.843 177.584 0.173 0.000 1.170 222 A CA 1.775 53.916 52.037 0.174 0.000 0.636 222 A CB -0.766 18.503 19.000 0.449 0.000 0.810 222 A HN 0.767 nan 8.150 nan 0.000 0.448 223 Y N -0.466 119.901 120.300 0.111 0.000 2.333 223 Y HA -0.160 4.396 4.550 0.010 0.000 0.290 223 Y C 2.014 177.995 175.900 0.135 0.000 1.144 223 Y CA 1.487 59.632 58.100 0.076 0.000 1.228 223 Y CB -0.866 37.508 38.460 -0.144 0.000 0.985 223 Y HN 0.384 nan 8.280 nan 0.000 0.542 224 Q N 0.607 119.858 119.800 -0.915 0.000 2.167 224 Q HA -0.108 4.237 4.340 0.007 0.000 0.202 224 Q C 2.057 177.995 176.000 -0.104 0.000 0.970 224 Q CA 1.530 56.993 55.803 -0.566 0.000 0.855 224 Q CB -0.122 28.302 28.738 -0.523 0.000 0.911 224 Q HN 0.607 nan 8.270 nan 0.000 0.438 225 R N -0.363 120.137 120.500 0.000 0.000 2.276 225 R HA 0.021 4.365 4.340 0.007 0.000 0.203 225 R C 1.298 177.791 176.300 0.322 0.000 1.017 225 R CA 0.449 56.638 56.100 0.148 0.000 1.010 225 R CB 0.267 30.652 30.300 0.141 0.000 0.900 225 R HN 0.139 nan 8.270 nan 0.000 0.469 226 L N 0.299 121.680 121.223 0.263 0.000 2.731 226 L HA 0.174 4.518 4.340 0.007 0.000 0.240 226 L C 0.340 177.336 176.870 0.211 0.000 1.120 226 L CA 0.444 55.444 54.840 0.267 0.000 0.913 226 L CB -0.129 42.064 42.059 0.224 0.000 1.213 226 L HN 0.181 nan 8.230 nan 0.000 0.515 227 Q N 0.005 119.931 119.800 0.211 0.000 2.330 227 Q HA 0.234 4.579 4.340 0.007 0.000 0.279 227 Q C 1.181 177.267 176.000 0.142 0.000 1.024 227 Q CA 0.987 56.916 55.803 0.211 0.000 0.900 227 Q CB 0.468 29.343 28.738 0.229 0.000 1.221 227 Q HN 0.448 nan 8.270 nan 0.000 0.396 228 G N 2.667 111.538 108.800 0.117 0.000 2.168 228 G HA2 -0.344 3.620 3.960 0.007 0.000 0.263 228 G HA3 -0.344 3.620 3.960 0.007 0.000 0.263 228 G C 0.603 175.534 174.900 0.051 0.000 0.977 228 G CA 0.633 45.776 45.100 0.072 0.000 0.659 228 G HN 0.695 nan 8.290 nan 0.000 0.533 229 R N -1.122 119.413 120.500 0.058 0.000 2.476 229 R HA 0.360 4.704 4.340 0.007 0.000 0.276 229 R C 0.253 176.552 176.300 -0.003 0.000 0.941 229 R CA 0.120 56.222 56.100 0.003 0.000 1.088 229 R CB 1.290 31.570 30.300 -0.033 0.000 1.216 229 R HN 0.286 nan 8.270 nan 0.000 0.533 230 V N 2.520 122.457 119.914 0.039 0.000 2.394 230 V HA 0.179 4.304 4.120 0.007 0.000 0.282 230 V C 0.169 176.285 176.094 0.036 0.000 1.031 230 V CA -0.823 61.499 62.300 0.036 0.000 0.881 230 V CB 1.672 33.538 31.823 0.073 0.000 0.982 230 V HN 0.090 nan 8.190 nan 0.000 0.451 231 Q N 5.272 125.081 119.800 0.015 0.000 2.373 231 Q HA 0.209 4.554 4.340 0.007 0.000 0.255 231 Q C -1.578 174.440 176.000 0.031 0.000 0.980 231 Q CA -1.826 53.987 55.803 0.018 0.000 0.882 231 Q CB 0.929 29.668 28.738 0.001 0.000 1.249 231 Q HN 0.370 nan 8.270 nan 0.000 0.438 232 P HA -0.149 nan 4.420 nan 0.000 0.216 232 P C 0.938 178.249 177.300 0.017 0.000 1.150 232 P CA 1.701 64.828 63.100 0.046 0.000 0.843 232 P CB 0.159 31.885 31.700 0.043 0.000 0.787 233 G N -0.683 108.120 108.800 0.006 0.000 2.744 233 G HA2 -0.145 3.819 3.960 0.007 0.000 0.211 233 G HA3 -0.145 3.819 3.960 0.007 0.000 0.211 233 G C 1.110 176.005 174.900 -0.008 0.000 1.143 233 G CA 0.125 45.222 45.100 -0.005 0.000 0.788 233 G HN 0.312 nan 8.290 nan 0.000 0.534 234 E N -0.278 119.921 120.200 -0.002 0.000 2.479 234 E HA 0.164 4.518 4.350 0.007 0.000 0.193 234 E C 0.269 176.867 176.600 -0.004 0.000 1.049 234 E CA -0.335 56.063 56.400 -0.004 0.000 0.870 234 E CB 0.314 30.010 29.700 -0.007 0.000 0.944 234 E HN 0.400 nan 8.360 nan 0.000 0.492 235 I N 2.051 122.615 120.570 -0.010 0.000 2.357 235 I HA -0.021 4.154 4.170 0.007 0.000 0.300 235 I C 0.902 176.993 176.117 -0.043 0.000 1.159 235 I CA -0.039 61.240 61.300 -0.036 0.000 1.339 235 I CB 0.695 38.650 38.000 -0.075 0.000 1.458 235 I HN 0.013 nan 8.210 nan 0.000 0.577 236 S N 5.347 121.041 115.700 -0.009 0.000 2.414 236 S HA 0.088 4.562 4.470 0.007 0.000 0.227 236 S C 0.268 174.925 174.600 0.096 0.000 1.022 236 S CA 0.404 58.639 58.200 0.058 0.000 0.958 236 S CB 0.062 63.328 63.200 0.109 0.000 0.797 236 S HN 0.517 nan 8.310 nan 0.000 0.493 237 L N -0.032 121.154 121.223 -0.062 0.000 2.505 237 L HA 0.726 5.070 4.340 0.007 0.000 0.259 237 L C -1.787 174.861 176.870 -0.369 0.000 0.952 237 L CA -0.588 54.108 54.840 -0.241 0.000 0.840 237 L CB 1.469 43.255 42.059 -0.455 0.000 1.358 237 L HN -0.040 nan 8.230 nan 0.000 0.409 238 A N 3.824 126.322 122.820 -0.537 0.000 2.331 238 A HA 0.855 5.179 4.320 0.007 0.000 0.320 238 A C -1.416 175.612 177.584 -0.927 0.000 1.138 238 A CA -0.538 51.002 52.037 -0.829 0.000 0.790 238 A CB 1.540 19.742 19.000 -1.330 0.000 1.206 238 A HN 0.577 nan 8.150 nan 0.000 0.470 239 V N 1.252 120.661 119.914 -0.842 0.000 2.604 239 V HA 0.732 4.856 4.120 0.007 0.000 0.305 239 V C 0.339 175.970 176.094 -0.771 0.000 1.043 239 V CA -0.431 61.349 62.300 -0.867 0.000 0.888 239 V CB 1.656 32.820 31.823 -1.098 0.000 0.995 239 V HN 1.209 nan 8.190 nan 0.000 0.429 240 A N 4.399 126.903 122.820 -0.527 0.000 2.271 240 A HA 0.850 5.175 4.320 0.007 0.000 0.317 240 A C -0.968 176.381 177.584 -0.392 0.000 1.245 240 A CA -0.302 51.577 52.037 -0.264 0.000 0.857 240 A CB 0.198 19.238 19.000 0.065 0.000 1.175 240 A HN 0.602 nan 8.150 nan 0.000 0.512 241 F N 1.661 121.558 119.950 -0.088 0.000 2.410 241 F HA 0.452 4.981 4.527 0.004 0.000 0.349 241 F C 0.647 176.556 175.800 0.181 0.000 1.117 241 F CA 0.003 57.994 58.000 -0.014 0.000 1.104 241 F CB 1.708 40.521 39.000 -0.311 0.000 1.122 241 F HN 0.420 nan 8.300 nan 0.000 0.483 242 K N 3.302 124.012 120.400 0.517 0.000 2.559 242 K HA 0.289 4.613 4.320 0.007 0.000 0.249 242 K C 0.840 177.627 176.600 0.312 0.000 0.958 242 K CA -0.722 55.789 56.287 0.373 0.000 0.901 242 K CB 1.982 34.611 32.500 0.215 0.000 1.124 242 K HN 0.569 nan 8.250 nan 0.000 0.437 243 R N 1.066 121.671 120.500 0.175 0.000 2.073 243 R HA -0.068 4.276 4.340 0.007 0.000 0.234 243 R C 0.619 176.804 176.300 -0.192 0.000 1.134 243 R CA 1.654 57.594 56.100 -0.266 0.000 0.952 243 R CB 0.206 30.402 30.300 -0.173 0.000 0.850 243 R HN 0.687 nan 8.270 nan 0.000 0.433 244 S N -1.135 114.532 115.700 -0.055 0.000 2.709 244 S HA 0.570 5.044 4.470 0.007 0.000 0.302 244 S C -0.507 174.098 174.600 0.008 0.000 1.127 244 S CA -1.082 57.097 58.200 -0.035 0.000 0.905 244 S CB 1.979 65.162 63.200 -0.027 0.000 1.151 244 S HN 0.089 nan 8.310 nan 0.000 0.510 245 L N 0.979 122.201 121.223 -0.001 0.000 2.346 245 L HA 0.704 5.048 4.340 0.007 0.000 0.274 245 L C -0.192 176.676 176.870 -0.004 0.000 1.007 245 L CA -0.964 53.876 54.840 -0.001 0.000 0.818 245 L CB 1.684 43.725 42.059 -0.030 0.000 1.284 245 L HN 0.570 nan 8.230 nan 0.000 0.424 246 R N 0.260 120.760 120.500 0.001 0.000 2.750 246 R HA 0.287 4.632 4.340 0.007 0.000 0.281 246 R C 0.760 177.059 176.300 -0.002 0.000 0.972 246 R CA -0.463 55.640 56.100 0.005 0.000 0.912 246 R CB 2.007 32.320 30.300 0.021 0.000 1.187 246 R HN 0.774 nan 8.270 nan 0.000 0.464 247 S N 0.089 115.792 115.700 0.005 0.000 2.419 247 S HA -0.171 4.304 4.470 0.007 0.000 0.233 247 S C 1.062 175.731 174.600 0.115 0.000 1.016 247 S CA 1.504 59.709 58.200 0.009 0.000 0.974 247 S CB -0.151 63.062 63.200 0.023 0.000 0.786 247 S HN 0.704 nan 8.310 nan 0.000 0.492 248 D N 1.488 121.961 120.400 0.122 0.000 2.312 248 D HA -0.120 4.524 4.640 0.007 0.000 0.211 248 D C 1.511 177.924 176.300 0.189 0.000 0.964 248 D CA 0.425 54.534 54.000 0.181 0.000 0.877 248 D CB -0.414 40.444 40.800 0.098 0.000 0.924 248 D HN 0.432 nan 8.370 nan 0.000 0.515 249 R N 0.141 120.703 120.500 0.103 0.000 2.391 249 R HA 0.295 4.640 4.340 0.007 0.000 0.249 249 R C 1.606 177.938 176.300 0.054 0.000 0.957 249 R CA -0.165 55.989 56.100 0.091 0.000 1.093 249 R CB 0.260 30.601 30.300 0.068 0.000 1.156 249 R HN 0.237 nan 8.270 nan 0.000 0.526 250 L N -0.920 120.266 121.223 -0.061 0.000 2.477 250 L HA 0.040 4.385 4.340 0.007 0.000 0.220 250 L C 1.132 177.867 176.870 -0.224 0.000 1.106 250 L CA 0.729 55.420 54.840 -0.248 0.000 0.851 250 L CB -0.016 41.622 42.059 -0.702 0.000 0.994 250 L HN 0.176 nan 8.230 nan 0.000 0.462 251 Y N -0.811 119.548 120.300 0.100 0.000 2.448 251 Y HA -0.072 4.480 4.550 0.003 0.000 0.289 251 Y C 2.737 178.713 175.900 0.127 0.000 1.114 251 Y CA 0.402 58.566 58.100 0.106 0.000 1.235 251 Y CB -0.077 38.416 38.460 0.055 0.000 1.045 251 Y HN 0.117 nan 8.280 nan 0.000 0.554 252 Q N 1.075 121.002 119.800 0.211 0.000 2.061 252 Q HA -0.162 4.182 4.340 0.007 0.000 0.204 252 Q C -0.913 175.173 176.000 0.143 0.000 0.984 252 Q CA 1.816 57.733 55.803 0.189 0.000 0.846 252 Q CB -1.200 27.634 28.738 0.160 0.000 0.902 252 Q HN 0.300 nan 8.270 nan 0.000 0.421 253 P HA -0.096 nan 4.420 nan 0.000 0.220 253 P C 1.508 178.583 177.300 -0.375 0.000 1.152 253 P CA 0.660 63.671 63.100 -0.149 0.000 0.812 253 P CB -0.196 31.391 31.700 -0.189 0.000 0.792 254 L N -1.454 119.698 121.223 -0.118 0.000 2.056 254 L HA -0.135 4.209 4.340 0.007 0.000 0.207 254 L C 2.384 179.251 176.870 -0.006 0.000 1.078 254 L CA 1.804 56.605 54.840 -0.065 0.000 0.749 254 L CB -1.519 40.625 42.059 0.141 0.000 0.901 254 L HN -0.116 nan 8.230 nan 0.000 0.433 255 Y N 0.322 120.630 120.300 0.014 0.000 2.163 255 Y HA -0.236 4.318 4.550 0.008 0.000 0.288 255 Y C 2.635 178.548 175.900 0.022 0.000 1.136 255 Y CA 2.104 60.233 58.100 0.048 0.000 1.147 255 Y CB -0.175 38.341 38.460 0.093 0.000 0.987 255 Y HN 0.354 nan 8.280 nan 0.000 0.509 256 E N 0.229 120.453 120.200 0.039 0.000 2.110 256 E HA -0.151 4.203 4.350 0.007 0.000 0.193 256 E C 2.222 178.761 176.600 -0.101 0.000 0.988 256 E CA 1.322 57.733 56.400 0.019 0.000 0.804 256 E CB -0.511 29.316 29.700 0.213 0.000 0.745 256 E HN 0.499 nan 8.360 nan 0.000 0.458 257 A N 0.804 123.407 122.820 -0.361 0.000 1.902 257 A HA -0.215 4.109 4.320 0.007 0.000 0.217 257 A C 2.049 179.526 177.584 -0.178 0.000 1.181 257 A CA 1.650 53.451 52.037 -0.393 0.000 0.623 257 A CB -0.703 17.808 19.000 -0.816 0.000 0.818 257 A HN 0.280 nan 8.150 nan 0.000 0.443 258 N N -0.034 118.549 118.700 -0.194 0.000 2.205 258 N HA -0.122 4.622 4.740 0.007 0.000 0.186 258 N C 1.626 177.040 175.510 -0.159 0.000 1.015 258 N CA 1.636 54.600 53.050 -0.143 0.000 0.862 258 N CB -0.131 38.267 38.487 -0.149 0.000 0.986 258 N HN 0.316 nan 8.380 nan 0.000 0.429 259 V N 1.275 121.064 119.914 -0.210 0.000 2.649 259 V HA -0.056 4.068 4.120 0.007 0.000 0.248 259 V C 2.280 178.408 176.094 0.056 0.000 1.054 259 V CA 0.892 63.135 62.300 -0.095 0.000 1.073 259 V CB -0.207 31.571 31.823 -0.075 0.000 0.699 259 V HN 0.241 nan 8.190 nan 0.000 0.463 260 M N -0.814 118.789 119.600 0.004 0.000 2.175 260 M HA -0.195 4.290 4.480 0.007 0.000 0.264 260 M C 2.314 178.557 176.300 -0.096 0.000 1.063 260 M CA 1.767 56.987 55.300 -0.133 0.000 1.119 260 M CB -0.383 31.976 32.600 -0.402 0.000 1.377 260 M HN 0.336 nan 8.290 nan 0.000 0.415 261 Q N 0.485 120.243 119.800 -0.069 0.000 2.046 261 Q HA -0.153 4.192 4.340 0.007 0.000 0.200 261 Q C 2.174 178.098 176.000 -0.128 0.000 0.975 261 Q CA 1.345 57.125 55.803 -0.039 0.000 0.836 261 Q CB -0.270 28.492 28.738 0.040 0.000 0.896 261 Q HN 0.506 nan 8.270 nan 0.000 0.428 262 L N 0.559 121.654 121.223 -0.213 0.000 1.990 262 L HA -0.266 4.078 4.340 0.007 0.000 0.213 262 L C 2.066 178.662 176.870 -0.458 0.000 1.072 262 L CA 1.473 55.979 54.840 -0.557 0.000 0.755 262 L CB -0.148 41.641 42.059 -0.450 0.000 0.889 262 L HN 0.261 nan 8.230 nan 0.000 0.432 263 L N -0.897 120.225 121.223 -0.168 0.000 2.068 263 L HA -0.192 4.152 4.340 0.007 0.000 0.204 263 L C 2.490 179.338 176.870 -0.036 0.000 1.076 263 L CA 0.952 55.747 54.840 -0.074 0.000 0.753 263 L CB -0.445 41.698 42.059 0.140 0.000 0.910 263 L HN 0.284 nan 8.230 nan 0.000 0.439 264 L N -0.543 120.687 121.223 0.013 0.000 2.056 264 L HA -0.156 4.188 4.340 0.007 0.000 0.207 264 L C 2.455 179.307 176.870 -0.030 0.000 1.078 264 L CA 1.370 56.213 54.840 0.005 0.000 0.749 264 L CB -0.377 41.662 42.059 -0.033 0.000 0.901 264 L HN 0.282 nan 8.230 nan 0.000 0.433 265 E N -0.392 119.778 120.200 -0.049 0.000 2.075 265 E HA -0.027 4.327 4.350 0.007 0.000 0.190 265 E C 2.245 178.820 176.600 -0.042 0.000 0.969 265 E CA 0.778 57.168 56.400 -0.017 0.000 0.815 265 E CB -0.245 29.479 29.700 0.040 0.000 0.776 265 E HN 0.443 nan 8.360 nan 0.000 0.457 266 G N 1.327 110.037 108.800 -0.150 0.000 2.430 266 G HA2 -0.161 3.804 3.960 0.007 0.000 0.216 266 G HA3 -0.161 3.804 3.960 0.007 0.000 0.216 266 G C 1.612 176.418 174.900 -0.158 0.000 1.146 266 G CA 0.418 45.421 45.100 -0.160 0.000 0.793 266 G HN -0.045 nan 8.290 nan 0.000 0.537 267 K N -0.555 119.719 120.400 -0.211 0.000 2.380 267 K HA 0.378 4.702 4.320 0.007 0.000 0.198 267 K C 1.372 177.914 176.600 -0.097 0.000 1.070 267 K CA 0.062 56.233 56.287 -0.193 0.000 1.040 267 K CB 0.912 33.223 32.500 -0.314 0.000 0.903 267 K HN 0.317 nan 8.250 nan 0.000 0.549 268 L N -0.640 120.547 121.223 -0.061 0.000 3.086 268 L HA 0.252 4.596 4.340 0.007 0.000 0.274 268 L C 0.767 177.631 176.870 -0.010 0.000 1.184 268 L CA 0.201 55.028 54.840 -0.022 0.000 1.002 268 L CB 0.858 42.920 42.059 0.005 0.000 1.383 268 L HN 0.267 nan 8.230 nan 0.000 0.582 269 G N 0.793 109.586 108.800 -0.013 0.000 2.143 269 G HA2 -0.277 3.687 3.960 0.007 0.000 0.249 269 G HA3 -0.277 3.687 3.960 0.007 0.000 0.249 269 G C 0.429 175.332 174.900 0.004 0.000 0.981 269 G CA 0.156 45.256 45.100 -0.000 0.000 0.665 269 G HN 0.482 nan 8.290 nan 0.000 0.528 270 A N 0.710 123.532 122.820 0.002 0.000 2.386 270 A HA 0.735 5.059 4.320 0.007 0.000 0.248 270 A C -0.710 176.880 177.584 0.010 0.000 1.082 270 A CA -0.469 51.569 52.037 0.002 0.000 0.789 270 A CB 0.443 19.440 19.000 -0.005 0.000 1.025 270 A HN 0.262 nan 8.150 nan 0.000 0.490 271 P HA 0.093 nan 4.420 nan 0.000 0.275 271 P C -0.391 176.912 177.300 0.006 0.000 1.270 271 P CA -0.589 62.517 63.100 0.010 0.000 0.791 271 P CB 0.259 31.953 31.700 -0.009 0.000 1.089 272 K N 0.342 120.739 120.400 -0.005 0.000 2.477 272 K HA 0.014 4.339 4.320 0.007 0.000 0.275 272 K C -0.680 175.852 176.600 -0.114 0.000 1.054 272 K CA 0.024 56.247 56.287 -0.107 0.000 1.135 272 K CB -0.257 32.062 32.500 -0.301 0.000 0.854 272 K HN 0.090 nan 8.250 nan 0.000 0.484 273 V N 5.899 125.761 119.914 -0.087 0.000 2.427 273 V HA 0.035 4.159 4.120 0.007 0.000 0.268 273 V C 0.142 176.197 176.094 -0.064 0.000 1.046 273 V CA -0.166 62.092 62.300 -0.069 0.000 0.970 273 V CB 0.898 32.685 31.823 -0.060 0.000 1.001 273 V HN 0.737 nan 8.190 nan 0.000 0.476 274 E N 5.138 125.313 120.200 -0.042 0.000 2.152 274 E HA 0.339 4.693 4.350 0.007 0.000 0.285 274 E C -0.873 175.701 176.600 -0.044 0.000 1.043 274 E CA 0.042 56.436 56.400 -0.011 0.000 0.839 274 E CB 1.546 31.308 29.700 0.104 0.000 1.069 274 E HN 0.614 nan 8.360 nan 0.000 0.399 275 F N 2.821 122.664 119.950 -0.178 0.000 2.557 275 F HA 0.201 4.731 4.527 0.005 0.000 0.316 275 F C -0.318 175.344 175.800 -0.230 0.000 1.141 275 F CA -0.628 57.238 58.000 -0.225 0.000 0.922 275 F CB 1.379 40.251 39.000 -0.213 0.000 1.194 275 F HN 0.365 nan 8.300 nan 0.000 0.443 276 E N 4.151 124.429 120.200 0.130 0.000 2.416 276 E HA 0.728 5.083 4.350 0.007 0.000 0.273 276 E C -1.987 174.607 176.600 -0.009 0.000 0.935 276 E CA -1.091 55.324 56.400 0.024 0.000 0.784 276 E CB 2.863 32.539 29.700 -0.041 0.000 1.301 276 E HN 0.303 nan 8.360 nan 0.000 0.454 277 V N 1.024 120.925 119.914 -0.021 0.000 2.628 277 V HA 0.368 4.492 4.120 0.007 0.000 0.306 277 V C -0.785 175.450 176.094 0.235 0.000 1.045 277 V CA -0.673 61.618 62.300 -0.015 0.000 0.905 277 V CB 1.613 33.337 31.823 -0.164 0.000 0.997 277 V HN 0.656 nan 8.190 nan 0.000 0.436 278 H N 1.423 120.527 119.070 0.056 0.000 2.547 278 H HA 0.601 5.161 4.556 0.006 0.000 0.342 278 H C -0.604 174.968 175.328 0.407 0.000 1.048 278 H CA -0.383 55.822 56.048 0.262 0.000 1.204 278 H CB 2.338 32.345 29.762 0.409 0.000 1.493 278 H HN 0.632 nan 8.280 nan 0.000 0.511 279 T N 2.539 117.310 114.554 0.361 0.000 2.906 279 T HA 0.296 4.650 4.350 0.007 0.000 0.295 279 T C 0.758 175.452 174.700 -0.011 0.000 1.075 279 T CA -0.588 61.622 62.100 0.183 0.000 1.005 279 T CB 1.306 70.222 68.868 0.079 0.000 1.136 279 T HN 0.494 nan 8.240 nan 0.000 0.498 280 L N 1.686 122.774 121.223 -0.225 0.000 2.477 280 L HA 0.491 4.835 4.340 0.007 0.000 0.220 280 L C 1.004 177.816 176.870 -0.097 0.000 1.106 280 L CA 0.056 54.780 54.840 -0.193 0.000 0.851 280 L CB 0.266 42.111 42.059 -0.357 0.000 0.994 280 L HN 0.658 nan 8.230 nan 0.000 0.462 281 A N 0.088 122.862 122.820 -0.077 0.000 2.855 281 A HA 0.468 4.792 4.320 0.007 0.000 0.313 281 A C -2.185 175.394 177.584 -0.008 0.000 1.173 281 A CA -0.717 51.300 52.037 -0.033 0.000 0.753 281 A CB 0.333 19.305 19.000 -0.046 0.000 1.200 281 A HN -0.141 nan 8.150 nan 0.000 0.442 282 P HA 0.008 nan 4.420 nan 0.000 0.245 282 P C -0.267 177.049 177.300 0.026 0.000 1.212 282 P CA 0.449 63.554 63.100 0.009 0.000 0.774 282 P CB 0.098 31.821 31.700 0.038 0.000 0.999 283 E N 0.114 120.336 120.200 0.037 0.000 2.197 283 E HA -0.176 4.178 4.350 0.007 0.000 0.184 283 E C 0.974 177.603 176.600 0.048 0.000 1.439 283 E CA 1.542 57.962 56.400 0.033 0.000 0.688 283 E CB -2.209 27.499 29.700 0.014 0.000 1.090 283 E HN 0.551 nan 8.360 nan 0.000 0.341 284 G N -0.564 108.287 108.800 0.084 0.000 2.447 284 G HA2 -0.132 3.832 3.960 0.007 0.000 0.220 284 G HA3 -0.132 3.832 3.960 0.007 0.000 0.220 284 G C 0.428 175.438 174.900 0.184 0.000 1.261 284 G CA 0.621 45.779 45.100 0.097 0.000 1.000 284 G HN 0.662 nan 8.290 nan 0.000 0.515 285 T N -2.804 111.849 114.554 0.166 0.000 3.004 285 T HA 0.224 4.579 4.350 0.007 0.000 0.266 285 T C 1.508 176.348 174.700 0.233 0.000 0.986 285 T CA 1.138 63.402 62.100 0.273 0.000 0.902 285 T CB 0.398 69.339 68.868 0.122 0.000 1.118 285 T HN 0.476 nan 8.240 nan 0.000 0.522 286 N N 2.157 120.918 118.700 0.102 0.000 2.244 286 N HA 0.131 4.876 4.740 0.007 0.000 0.183 286 N C 2.132 177.617 175.510 -0.041 0.000 1.016 286 N CA 1.349 54.421 53.050 0.037 0.000 0.866 286 N CB -0.502 37.990 38.487 0.009 0.000 0.980 286 N HN 0.547 nan 8.380 nan 0.000 0.430 287 A N -0.113 122.638 122.820 -0.116 0.000 1.903 287 A HA -0.184 4.140 4.320 0.007 0.000 0.219 287 A C 1.940 179.306 177.584 -0.363 0.000 1.191 287 A CA 1.453 53.274 52.037 -0.359 0.000 0.638 287 A CB -1.174 17.581 19.000 -0.407 0.000 0.823 287 A HN 0.367 nan 8.150 nan 0.000 0.451 288 F N -0.113 119.812 119.950 -0.043 0.000 2.171 288 F HA -0.150 4.383 4.527 0.010 0.000 0.300 288 F C 2.406 178.216 175.800 0.017 0.000 1.090 288 F CA 1.447 59.469 58.000 0.037 0.000 1.293 288 F CB -0.673 38.357 39.000 0.050 0.000 1.013 288 F HN 0.043 nan 8.300 nan 0.000 0.486 289 V N -0.697 119.308 119.914 0.151 0.000 2.295 289 V HA -0.289 3.836 4.120 0.007 0.000 0.246 289 V C 2.256 178.358 176.094 0.014 0.000 1.049 289 V CA 2.340 64.687 62.300 0.079 0.000 1.024 289 V CB -1.360 30.497 31.823 0.057 0.000 0.648 289 V HN 0.356 nan 8.190 nan 0.000 0.447 290 T N -0.674 113.819 114.554 -0.102 0.000 2.737 290 T HA -0.214 4.140 4.350 0.007 0.000 0.269 290 T C 1.536 176.157 174.700 -0.131 0.000 1.040 290 T CA 1.848 63.829 62.100 -0.198 0.000 1.142 290 T CB -0.398 68.190 68.868 -0.468 0.000 0.861 290 T HN 0.488 nan 8.240 nan 0.000 0.456 291 Y N 1.481 121.754 120.300 -0.045 0.000 2.462 291 Y HA 0.240 4.793 4.550 0.005 0.000 0.293 291 Y C 1.756 177.663 175.900 0.013 0.000 1.195 291 Y CA -0.863 57.211 58.100 -0.044 0.000 1.276 291 Y CB -0.545 37.870 38.460 -0.076 0.000 1.082 291 Y HN 0.411 nan 8.280 nan 0.000 0.514 292 E N 0.024 120.323 120.200 0.164 0.000 2.479 292 E HA 0.221 4.575 4.350 0.007 0.000 0.193 292 E C 0.868 177.530 176.600 0.104 0.000 1.049 292 E CA -0.099 56.378 56.400 0.128 0.000 0.870 292 E CB 0.221 29.986 29.700 0.110 0.000 0.944 292 E HN 0.258 nan 8.360 nan 0.000 0.492 293 A N 1.799 124.682 122.820 0.106 0.000 2.546 293 A HA 0.327 4.652 4.320 0.007 0.000 0.243 293 A C 0.494 178.128 177.584 0.083 0.000 1.063 293 A CA 0.089 52.181 52.037 0.091 0.000 0.757 293 A CB 0.117 19.178 19.000 0.101 0.000 0.991 293 A HN 0.250 nan 8.150 nan 0.000 0.503 294 A N 2.944 125.803 122.820 0.065 0.000 2.425 294 A HA 0.468 4.792 4.320 0.007 0.000 0.249 294 A C 0.952 178.562 177.584 0.044 0.000 1.084 294 A CA 0.359 52.427 52.037 0.050 0.000 0.781 294 A CB -0.021 18.995 19.000 0.027 0.000 1.019 294 A HN 1.387 nan 8.150 nan 0.000 0.490 295 S N 1.294 117.013 115.700 0.032 0.000 2.544 295 S HA 0.113 4.587 4.470 0.007 0.000 0.290 295 S C 1.337 175.948 174.600 0.019 0.000 1.276 295 S CA -0.376 57.837 58.200 0.022 0.000 1.075 295 S CB -0.409 62.788 63.200 -0.005 0.000 0.849 295 S HN 0.529 nan 8.310 nan 0.000 0.494 296 L N 4.867 126.122 121.223 0.053 0.000 2.093 296 L HA -0.075 4.269 4.340 0.007 0.000 0.208 296 L C 1.986 178.897 176.870 0.069 0.000 1.085 296 L CA 1.290 56.166 54.840 0.061 0.000 0.755 296 L CB -0.608 41.500 42.059 0.082 0.000 0.904 296 L HN 0.771 nan 8.230 nan 0.000 0.435 297 Y N 1.216 121.496 120.300 -0.032 0.000 2.181 297 Y HA -0.149 4.405 4.550 0.007 0.000 0.288 297 Y C 2.420 178.290 175.900 -0.051 0.000 1.146 297 Y CA 1.476 59.556 58.100 -0.032 0.000 1.164 297 Y CB -0.505 37.935 38.460 -0.035 0.000 0.982 297 Y HN 0.071 nan 8.280 nan 0.000 0.515 298 G N -0.109 108.700 108.800 0.014 0.000 2.448 298 G HA2 -0.214 3.750 3.960 0.007 0.000 0.219 298 G HA3 -0.214 3.750 3.960 0.007 0.000 0.219 298 G C 1.553 176.391 174.900 -0.102 0.000 1.127 298 G CA 0.977 46.027 45.100 -0.083 0.000 0.766 298 G HN 0.446 nan 8.290 nan 0.000 0.552 299 L N 0.586 121.761 121.223 -0.079 0.000 2.456 299 L HA 0.132 4.476 4.340 0.007 0.000 0.224 299 L C 1.826 178.641 176.870 -0.092 0.000 1.148 299 L CA 0.028 54.827 54.840 -0.067 0.000 0.825 299 L CB -0.412 41.626 42.059 -0.034 0.000 0.937 299 L HN 0.227 nan 8.230 nan 0.000 0.450 300 A N 0.465 123.191 122.820 -0.157 0.000 2.362 300 A HA 0.147 4.471 4.320 0.007 0.000 0.276 300 A C 0.397 177.889 177.584 -0.153 0.000 1.153 300 A CA -0.439 51.496 52.037 -0.170 0.000 0.813 300 A CB 0.195 19.042 19.000 -0.254 0.000 1.081 300 A HN 0.062 nan 8.150 nan 0.000 0.507 301 E N 1.336 121.476 120.200 -0.101 0.000 2.694 301 E HA 0.143 4.497 4.350 0.007 0.000 0.250 301 E C 1.248 177.798 176.600 -0.083 0.000 0.963 301 E CA 1.717 58.071 56.400 -0.075 0.000 0.949 301 E CB 0.157 29.826 29.700 -0.052 0.000 0.911 301 E HN 1.483 nan 8.360 nan 0.000 0.500 302 G N 4.038 112.798 108.800 -0.067 0.000 2.182 302 G HA2 -0.240 3.724 3.960 0.007 0.000 0.248 302 G HA3 -0.240 3.724 3.960 0.007 0.000 0.248 302 G C 0.443 175.305 174.900 -0.063 0.000 1.042 302 G CA 0.362 45.431 45.100 -0.052 0.000 0.775 302 G HN 0.396 nan 8.290 nan 0.000 0.501 303 R N -0.006 120.439 120.500 -0.093 0.000 3.149 303 R HA 0.747 5.092 4.340 0.007 0.000 0.213 303 R C 1.429 177.741 176.300 0.020 0.000 1.639 303 R CA 0.171 56.228 56.100 -0.072 0.000 0.930 303 R CB -0.825 29.279 30.300 -0.328 0.000 2.313 303 R HN 0.542 nan 8.270 nan 0.000 0.533 304 S N 0.301 116.065 115.700 0.107 0.000 2.641 304 S HA 0.510 4.984 4.470 0.007 0.000 0.261 304 S C 0.450 175.058 174.600 0.014 0.000 1.257 304 S CA -0.514 57.741 58.200 0.091 0.000 0.983 304 S CB 0.276 63.562 63.200 0.145 0.000 0.990 304 S HN 0.658 nan 8.310 nan 0.000 0.572 305 A N -0.060 122.769 122.820 0.014 0.000 2.475 305 A HA 0.398 4.722 4.320 0.007 0.000 0.239 305 A C 0.112 177.567 177.584 -0.215 0.000 1.087 305 A CA -0.437 51.584 52.037 -0.027 0.000 0.779 305 A CB -0.141 18.916 19.000 0.095 0.000 1.036 305 A HN 1.049 nan 8.150 nan 0.000 0.506 306 V N 4.638 124.464 119.914 -0.147 0.000 2.348 306 V HA 0.597 4.722 4.120 0.007 0.000 0.270 306 V C -0.138 175.894 176.094 -0.103 0.000 1.037 306 V CA 0.169 62.364 62.300 -0.175 0.000 0.872 306 V CB -0.206 31.579 31.823 -0.064 0.000 1.002 306 V HN 1.110 nan 8.190 nan 0.000 0.464 307 H N 4.531 123.619 119.070 0.030 0.000 2.967 307 H HA 0.479 5.039 4.556 0.007 0.000 0.318 307 H C -0.824 174.521 175.328 0.029 0.000 1.375 307 H CA -1.312 54.753 56.048 0.029 0.000 1.132 307 H CB 1.021 30.799 29.762 0.027 0.000 1.848 307 H HN 0.464 nan 8.280 nan 0.000 0.524 308 R N 0.126 120.774 120.500 0.248 0.000 2.585 308 R HA 0.182 4.526 4.340 0.007 0.000 0.275 308 R C 1.077 177.495 176.300 0.196 0.000 1.018 308 R CA 0.574 56.773 56.100 0.165 0.000 1.072 308 R CB 0.674 31.039 30.300 0.109 0.000 0.953 308 R HN 0.716 nan 8.270 nan 0.000 0.419 309 A N 4.966 127.850 122.820 0.106 0.000 1.865 309 A HA -0.086 4.239 4.320 0.007 0.000 0.217 309 A C 0.968 178.516 177.584 -0.061 0.000 1.191 309 A CA 1.003 53.057 52.037 0.029 0.000 0.623 309 A CB -0.054 18.931 19.000 -0.025 0.000 0.826 309 A HN 0.492 nan 8.150 nan 0.000 0.444 310 I N 0.536 121.054 120.570 -0.085 0.000 2.312 310 I HA 0.157 4.331 4.170 0.007 0.000 0.290 310 I C 1.606 177.696 176.117 -0.045 0.000 1.008 310 I CA -0.244 60.961 61.300 -0.158 0.000 1.226 310 I CB 1.296 39.061 38.000 -0.391 0.000 1.371 310 I HN 0.562 nan 8.210 nan 0.000 0.468 311 R N 5.226 125.716 120.500 -0.015 0.000 2.120 311 R HA 0.034 4.379 4.340 0.007 0.000 0.234 311 R C 0.238 176.564 176.300 0.044 0.000 1.123 311 R CA 1.041 57.153 56.100 0.019 0.000 0.975 311 R CB 0.485 30.796 30.300 0.019 0.000 0.866 311 R HN 0.709 nan 8.270 nan 0.000 0.446 312 E N -0.248 119.969 120.200 0.028 0.000 2.388 312 E HA 0.207 4.562 4.350 0.007 0.000 0.282 312 E C -2.184 174.460 176.600 0.074 0.000 1.026 312 E CA -0.755 55.697 56.400 0.087 0.000 0.820 312 E CB 1.435 31.193 29.700 0.096 0.000 1.226 312 E HN 0.082 nan 8.360 nan 0.000 0.432 313 L N 4.669 125.982 121.223 0.150 0.000 2.262 313 L HA 0.462 4.807 4.340 0.007 0.000 0.288 313 L C -1.651 175.374 176.870 0.257 0.000 1.035 313 L CA -0.384 54.526 54.840 0.117 0.000 0.820 313 L CB 0.560 42.585 42.059 -0.057 0.000 1.204 313 L HN 0.492 nan 8.230 nan 0.000 0.424 314 Y N 4.944 125.288 120.300 0.074 0.000 2.360 314 Y HA 0.656 5.210 4.550 0.008 0.000 0.337 314 Y C -1.002 174.927 175.900 0.047 0.000 1.039 314 Y CA -1.183 56.934 58.100 0.028 0.000 1.109 314 Y CB 1.740 40.098 38.460 -0.170 0.000 1.201 314 Y HN 0.297 nan 8.280 nan 0.000 0.458 315 V N 8.860 128.526 119.914 -0.412 0.000 2.289 315 V HA 0.315 4.440 4.120 0.007 0.000 0.272 315 V C -2.334 173.392 176.094 -0.615 0.000 1.026 315 V CA -1.744 60.350 62.300 -0.344 0.000 0.807 315 V CB 0.710 32.515 31.823 -0.031 0.000 1.044 315 V HN 0.679 nan 8.190 nan 0.000 0.443 316 P HA 0.218 nan 4.420 nan 0.000 0.271 316 P C -2.221 175.003 177.300 -0.128 0.000 1.226 316 P CA -1.239 61.511 63.100 -0.583 0.000 0.765 316 P CB 1.279 32.785 31.700 -0.323 0.000 0.835 317 P HA -0.015 nan 4.420 nan 0.000 0.221 317 P C 0.429 177.786 177.300 0.095 0.000 1.155 317 P CA 1.252 64.375 63.100 0.037 0.000 0.812 317 P CB 0.280 32.006 31.700 0.043 0.000 0.801 318 T N -5.660 108.921 114.554 0.045 0.000 2.864 318 T HA 0.687 5.041 4.350 0.007 0.000 0.299 318 T C 1.030 175.622 174.700 -0.179 0.000 1.166 318 T CA -0.214 61.913 62.100 0.045 0.000 1.007 318 T CB 1.620 70.521 68.868 0.056 0.000 1.219 318 T HN -0.072 nan 8.240 nan 0.000 0.506 319 A N 1.137 123.847 122.820 -0.183 0.000 1.892 319 A HA 0.173 4.498 4.320 0.007 0.000 0.218 319 A C 2.572 180.102 177.584 -0.091 0.000 1.188 319 A CA 2.328 54.194 52.037 -0.284 0.000 0.631 319 A CB -1.552 17.439 19.000 -0.015 0.000 0.822 319 A HN 1.489 nan 8.150 nan 0.000 0.447 320 A N -0.498 122.336 122.820 0.024 0.000 1.978 320 A HA -0.226 4.098 4.320 0.007 0.000 0.220 320 A C 1.807 179.497 177.584 0.176 0.000 1.170 320 A CA 2.199 54.326 52.037 0.150 0.000 0.636 320 A CB -0.724 18.332 19.000 0.093 0.000 0.810 320 A HN 0.621 nan 8.150 nan 0.000 0.448 321 D N -1.055 119.402 120.400 0.094 0.000 2.149 321 D HA -0.104 4.540 4.640 0.007 0.000 0.201 321 D C 1.804 178.191 176.300 0.146 0.000 0.972 321 D CA 1.069 55.151 54.000 0.136 0.000 0.835 321 D CB -0.075 40.809 40.800 0.139 0.000 0.966 321 D HN 0.288 nan 8.370 nan 0.000 0.476 322 L N 0.607 121.878 121.223 0.079 0.000 1.994 322 L HA -0.019 4.325 4.340 0.007 0.000 0.208 322 L C 2.140 179.014 176.870 0.008 0.000 1.071 322 L CA 2.152 57.040 54.840 0.080 0.000 0.745 322 L CB -1.082 40.959 42.059 -0.029 0.000 0.892 322 L HN 0.061 nan 8.230 nan 0.000 0.431 323 A N -0.165 122.633 122.820 -0.037 0.000 1.884 323 A HA -0.294 4.031 4.320 0.007 0.000 0.219 323 A C 2.478 179.959 177.584 -0.173 0.000 1.197 323 A CA 2.293 54.206 52.037 -0.207 0.000 0.637 323 A CB -0.744 18.062 19.000 -0.323 0.000 0.827 323 A HN 0.539 nan 8.150 nan 0.000 0.450 324 R N -1.201 119.387 120.500 0.148 0.000 2.083 324 R HA -0.167 4.177 4.340 0.007 0.000 0.237 324 R C 2.609 179.013 176.300 0.174 0.000 1.137 324 R CA 1.692 57.969 56.100 0.294 0.000 0.951 324 R CB -0.363 30.121 30.300 0.307 0.000 0.851 324 R HN 0.655 nan 8.270 nan 0.000 0.434 325 R N 0.039 120.578 120.500 0.065 0.000 2.091 325 R HA -0.190 4.154 4.340 0.007 0.000 0.238 325 R C 2.098 178.440 176.300 0.071 0.000 1.136 325 R CA 1.663 57.753 56.100 -0.017 0.000 0.959 325 R CB -0.392 29.737 30.300 -0.286 0.000 0.856 325 R HN 0.161 nan 8.270 nan 0.000 0.437 326 F N 0.738 120.589 119.950 -0.165 0.000 2.186 326 F HA -0.091 4.442 4.527 0.010 0.000 0.299 326 F C 1.513 177.254 175.800 -0.099 0.000 1.090 326 F CA 0.920 58.811 58.000 -0.183 0.000 1.307 326 F CB -0.430 38.391 39.000 -0.299 0.000 1.019 326 F HN -0.049 nan 8.300 nan 0.000 0.489 327 F N 0.296 120.232 119.950 -0.023 0.000 2.186 327 F HA -0.028 4.504 4.527 0.009 0.000 0.299 327 F C 2.594 178.336 175.800 -0.097 0.000 1.090 327 F CA 1.072 59.011 58.000 -0.102 0.000 1.307 327 F CB -1.509 37.552 39.000 0.101 0.000 1.019 327 F HN 0.037 nan 8.300 nan 0.000 0.489 328 A N -0.769 122.156 122.820 0.175 0.000 1.929 328 A HA -0.154 4.171 4.320 0.007 0.000 0.216 328 A C 2.119 179.720 177.584 0.028 0.000 1.176 328 A CA 0.964 53.057 52.037 0.094 0.000 0.628 328 A CB -1.339 17.720 19.000 0.099 0.000 0.816 328 A HN 0.355 nan 8.150 nan 0.000 0.444 329 F N 0.776 120.675 119.950 -0.084 0.000 2.134 329 F HA -0.149 4.383 4.527 0.009 0.000 0.299 329 F C 1.850 177.508 175.800 -0.237 0.000 1.097 329 F CA 1.748 59.679 58.000 -0.114 0.000 1.264 329 F CB -0.212 38.761 39.000 -0.045 0.000 1.001 329 F HN 0.143 nan 8.300 nan 0.000 0.479 330 L N 0.159 121.185 121.223 -0.330 0.000 2.017 330 L HA -0.263 4.082 4.340 0.007 0.000 0.208 330 L C 2.221 178.742 176.870 -0.582 0.000 1.073 330 L CA 1.888 56.252 54.840 -0.794 0.000 0.745 330 L CB -1.105 39.937 42.059 -1.695 0.000 0.894 330 L HN 0.203 nan 8.230 nan 0.000 0.432 331 N N -0.285 118.259 118.700 -0.260 0.000 2.132 331 N HA -0.287 4.457 4.740 0.007 0.000 0.191 331 N C 1.805 177.282 175.510 -0.055 0.000 1.015 331 N CA 1.743 54.825 53.050 0.054 0.000 0.864 331 N CB 0.102 38.639 38.487 0.084 0.000 1.006 331 N HN 0.406 nan 8.380 nan 0.000 0.430 332 E N -0.497 119.583 120.200 -0.200 0.000 2.099 332 E HA -0.080 4.275 4.350 0.007 0.000 0.191 332 E C 2.030 178.449 176.600 -0.302 0.000 0.962 332 E CA 0.212 56.480 56.400 -0.220 0.000 0.826 332 E CB -0.056 29.511 29.700 -0.223 0.000 0.788 332 E HN 0.153 nan 8.360 nan 0.000 0.461 333 R N -0.002 120.170 120.500 -0.547 0.000 2.148 333 R HA -0.017 4.327 4.340 0.007 0.000 0.227 333 R C 1.724 177.871 176.300 -0.255 0.000 1.103 333 R CA 1.264 57.060 56.100 -0.506 0.000 0.983 333 R CB -0.061 29.697 30.300 -0.904 0.000 0.874 333 R HN 0.235 nan 8.270 nan 0.000 0.451 334 M N 0.367 119.853 119.600 -0.189 0.000 2.619 334 M HA 0.035 4.519 4.480 0.007 0.000 0.251 334 M C 1.329 177.628 176.300 -0.001 0.000 1.106 334 M CA 0.950 56.232 55.300 -0.030 0.000 1.086 334 M CB -0.446 32.238 32.600 0.140 0.000 1.465 334 M HN 0.213 nan 8.290 nan 0.000 0.506 335 E N 0.837 121.014 120.200 -0.037 0.000 2.070 335 E HA -0.187 4.168 4.350 0.007 0.000 0.197 335 E C 1.880 178.459 176.600 -0.035 0.000 1.004 335 E CA 1.155 57.535 56.400 -0.034 0.000 0.805 335 E CB -0.215 29.453 29.700 -0.053 0.000 0.744 335 E HN 0.437 nan 8.360 nan 0.000 0.451 336 L N 0.736 121.928 121.223 -0.052 0.000 2.450 336 L HA -0.099 4.245 4.340 0.007 0.000 0.225 336 L C 0.394 177.248 176.870 -0.026 0.000 1.145 336 L CA 0.292 55.107 54.840 -0.042 0.000 0.801 336 L CB -0.354 41.673 42.059 -0.053 0.000 0.924 336 L HN -0.031 nan 8.230 nan 0.000 0.447 337 V N 0.521 120.425 119.914 -0.017 0.000 2.435 337 V HA 0.208 4.333 4.120 0.007 0.000 0.290 337 V C 0.188 176.279 176.094 -0.005 0.000 1.030 337 V CA -0.956 61.340 62.300 -0.007 0.000 0.881 337 V CB 1.585 33.412 31.823 0.007 0.000 0.983 337 V HN 0.177 nan 8.190 nan 0.000 0.445 338 N N 3.242 121.936 118.700 -0.010 0.000 2.483 338 N HA 0.243 4.987 4.740 0.007 0.000 0.264 338 N C 0.326 175.828 175.510 -0.012 0.000 1.197 338 N CA 0.303 53.345 53.050 -0.013 0.000 0.927 338 N CB 1.808 40.286 38.487 -0.014 0.000 1.065 338 N HN 0.882 nan 8.380 nan 0.000 0.461 339 G N 0.000 108.790 108.800 -0.017 0.000 5.446 339 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 339 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 339 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925