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 1o97_1_D DATA FIRST_RESID 1 DATA SEQUENCE SKILVIAEHR RNDLRPVSLE LIGAANGLKK SGEDKVVVAV IGSQADAFVP DATA SEQUENCE ALSVNGVDEL VVVKGSSIDF DPDVFEASVS ALIAAHNPSV VLLPHSVDSL DATA SEQUENCE GYASSLASKT GYGFATDVYI VEYQGDELVA TRGGYNQKVN VEVDFPGKST DATA SEQUENCE VVLTIRPSVF KPLEGAGSPV VSNVDAPSVQ SRSQNKDYVE VGXXXDIDIT DATA SEQUENCE TVDFIMSIGR GIGEETNVEQ FRELADEAGA TLCCSRPIAD AGWLPKSRQV DATA SEQUENCE GQSGKVVGSC KLYVAMGISG SIQHMAGMKH VPTIIAVNTD PGASIFTIAK DATA SEQUENCE YGIVADIFDI EEELKAQL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.594 174.600 -0.010 0.000 1.055 1 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 1 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 2 K N 1.287 121.686 120.400 -0.002 0.000 2.316 2 K HA 0.659 4.979 4.320 -0.000 0.000 0.251 2 K C -1.156 175.435 176.600 -0.015 0.000 0.934 2 K CA -0.620 55.663 56.287 -0.005 0.000 0.802 2 K CB 1.730 34.239 32.500 0.014 0.000 1.171 2 K HN 0.466 nan 8.250 nan 0.000 0.426 3 I N 3.583 124.137 120.570 -0.028 0.000 2.378 3 I HA 0.239 4.409 4.170 -0.000 0.000 0.291 3 I C -0.844 175.233 176.117 -0.066 0.000 0.992 3 I CA -1.114 60.162 61.300 -0.040 0.000 1.154 3 I CB 1.385 39.367 38.000 -0.029 0.000 1.315 3 I HN 0.312 nan 8.210 nan 0.000 0.448 4 L N 8.417 129.595 121.223 -0.075 0.000 2.282 4 L HA 0.553 4.893 4.340 -0.000 0.000 0.288 4 L C -0.763 176.066 176.870 -0.069 0.000 1.033 4 L CA -0.236 54.550 54.840 -0.091 0.000 0.807 4 L CB 1.553 43.561 42.059 -0.084 0.000 1.209 4 L HN 0.298 nan 8.230 nan 0.000 0.423 5 V N 6.388 126.264 119.914 -0.064 0.000 2.448 5 V HA 0.451 4.571 4.120 -0.000 0.000 0.295 5 V C -0.173 175.913 176.094 -0.012 0.000 1.025 5 V CA -0.650 61.627 62.300 -0.038 0.000 0.859 5 V CB 1.711 33.508 31.823 -0.042 0.000 0.988 5 V HN 0.508 nan 8.190 nan 0.000 0.431 6 I N 4.455 125.042 120.570 0.030 0.000 2.304 6 I HA 0.492 4.662 4.170 -0.000 0.000 0.291 6 I C 0.801 176.968 176.117 0.084 0.000 1.018 6 I CA -0.104 61.241 61.300 0.075 0.000 1.260 6 I CB 0.943 39.045 38.000 0.170 0.000 1.390 6 I HN 0.701 nan 8.210 nan 0.000 0.475 7 A N 6.191 129.049 122.820 0.064 0.000 2.296 7 A HA 0.473 4.793 4.320 -0.000 0.000 0.264 7 A C 0.098 177.734 177.584 0.086 0.000 1.097 7 A CA -0.266 51.800 52.037 0.049 0.000 0.811 7 A CB 0.668 19.678 19.000 0.018 0.000 1.072 7 A HN 0.770 nan 8.150 nan 0.000 0.495 8 E N -0.751 119.459 120.200 0.018 0.000 2.275 8 E HA 0.532 4.882 4.350 -0.000 0.000 0.270 8 E C -1.434 175.104 176.600 -0.103 0.000 0.882 8 E CA -0.543 55.840 56.400 -0.028 0.000 0.758 8 E CB 1.319 30.986 29.700 -0.055 0.000 1.195 8 E HN 0.939 nan 8.360 nan 0.000 0.419 9 H N 1.802 120.764 119.070 -0.180 0.000 2.985 9 H HA 0.737 5.293 4.556 -0.000 0.000 0.360 9 H C -1.120 174.158 175.328 -0.083 0.000 1.221 9 H CA -1.136 54.738 56.048 -0.290 0.000 1.121 9 H CB 1.552 30.777 29.762 -0.894 0.000 1.854 9 H HN 0.442 nan 8.280 nan 0.000 0.551 10 R N 1.128 121.660 120.500 0.054 0.000 2.579 10 R HA 0.366 4.706 4.340 -0.000 0.000 0.260 10 R C -0.854 175.512 176.300 0.110 0.000 1.103 10 R CA -0.792 55.339 56.100 0.051 0.000 0.942 10 R CB 1.050 31.302 30.300 -0.080 0.000 1.251 10 R HN 0.927 nan 8.270 nan 0.000 0.450 11 R N 3.401 123.985 120.500 0.141 0.000 3.422 11 R HA -0.258 4.082 4.340 -0.000 0.000 0.267 11 R C -0.535 175.861 176.300 0.160 0.000 1.074 11 R CA 0.932 57.084 56.100 0.086 0.000 0.718 11 R CB -1.505 28.715 30.300 -0.133 0.000 1.157 11 R HN 1.000 nan 8.270 nan 0.000 0.440 12 N N -1.297 117.584 118.700 0.302 0.000 2.936 12 N HA -0.161 4.579 4.740 -0.000 0.000 0.236 12 N C -0.803 174.940 175.510 0.388 0.000 0.930 12 N CA 1.887 55.114 53.050 0.295 0.000 0.966 12 N CB -0.462 38.089 38.487 0.106 0.000 1.090 12 N HN 0.448 nan 8.380 nan 0.000 0.592 13 D N 0.692 121.318 120.400 0.377 0.000 2.505 13 D HA 0.367 5.007 4.640 -0.000 0.000 0.249 13 D C 0.037 176.471 176.300 0.223 0.000 1.082 13 D CA -0.535 53.642 54.000 0.295 0.000 0.839 13 D CB 1.749 42.624 40.800 0.126 0.000 1.317 13 D HN 0.012 nan 8.370 nan 0.000 0.497 14 L N 2.429 123.768 121.223 0.193 0.000 2.410 14 L HA 0.183 4.523 4.340 -0.000 0.000 0.273 14 L C 0.334 177.203 176.870 -0.003 0.000 1.152 14 L CA 0.140 54.970 54.840 -0.018 0.000 0.855 14 L CB 0.219 42.300 42.059 0.038 0.000 1.129 14 L HN 0.171 nan 8.230 nan 0.000 0.463 15 R N 6.374 126.850 120.500 -0.040 0.000 2.390 15 R HA 0.211 4.551 4.340 -0.000 0.000 0.291 15 R C -1.609 174.679 176.300 -0.020 0.000 1.070 15 R CA -1.448 54.633 56.100 -0.033 0.000 1.014 15 R CB 0.391 30.658 30.300 -0.055 0.000 1.007 15 R HN 0.531 nan 8.270 nan 0.000 0.466 16 P HA -0.132 nan 4.420 nan 0.000 0.222 16 P C 1.319 178.619 177.300 -0.000 0.000 1.147 16 P CA 0.526 63.623 63.100 -0.005 0.000 0.790 16 P CB 0.170 31.864 31.700 -0.009 0.000 0.780 17 V N 0.064 119.975 119.914 -0.005 0.000 2.453 17 V HA -0.279 3.841 4.120 -0.000 0.000 0.252 17 V C 2.133 178.233 176.094 0.011 0.000 1.068 17 V CA 2.469 64.774 62.300 0.008 0.000 1.070 17 V CB -1.225 30.599 31.823 0.003 0.000 0.664 17 V HN 0.116 nan 8.190 nan 0.000 0.461 18 S N 0.194 115.894 115.700 0.000 0.000 2.372 18 S HA -0.192 4.278 4.470 -0.000 0.000 0.227 18 S C 1.808 176.412 174.600 0.007 0.000 1.044 18 S CA 1.917 60.118 58.200 0.002 0.000 1.050 18 S CB -0.388 62.809 63.200 -0.006 0.000 0.901 18 S HN 0.535 nan 8.310 nan 0.000 0.447 19 L N 1.258 122.488 121.223 0.012 0.000 2.217 19 L HA -0.010 4.330 4.340 -0.000 0.000 0.211 19 L C 2.354 179.241 176.870 0.027 0.000 1.107 19 L CA 1.257 56.108 54.840 0.017 0.000 0.783 19 L CB -0.978 41.093 42.059 0.019 0.000 0.919 19 L HN 0.444 nan 8.230 nan 0.000 0.442 20 E N 0.152 120.375 120.200 0.039 0.000 2.077 20 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 20 E C 2.324 178.955 176.600 0.051 0.000 0.989 20 E CA 0.954 57.399 56.400 0.075 0.000 0.800 20 E CB -0.055 29.704 29.700 0.098 0.000 0.746 20 E HN 0.438 nan 8.360 nan 0.000 0.452 21 L N 0.628 121.855 121.223 0.006 0.000 2.083 21 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 21 L C 2.434 179.268 176.870 -0.060 0.000 1.083 21 L CA 0.842 55.649 54.840 -0.055 0.000 0.752 21 L CB -0.394 41.639 42.059 -0.043 0.000 0.899 21 L HN 0.156 nan 8.230 nan 0.000 0.433 22 I N 0.022 120.577 120.570 -0.024 0.000 2.226 22 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 22 I C 2.661 178.770 176.117 -0.012 0.000 1.100 22 I CA 1.462 62.750 61.300 -0.020 0.000 1.374 22 I CB -0.861 37.135 38.000 -0.006 0.000 1.057 22 I HN 0.269 nan 8.210 nan 0.000 0.413 23 G N 0.522 109.329 108.800 0.012 0.000 2.446 23 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 23 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 23 G C 1.876 176.790 174.900 0.024 0.000 1.168 23 G CA 0.873 45.997 45.100 0.040 0.000 0.771 23 G HN 0.495 nan 8.290 nan 0.000 0.551 24 A N 1.211 124.001 122.820 -0.051 0.000 1.908 24 A HA 0.195 4.515 4.320 -0.000 0.000 0.218 24 A C 2.834 180.311 177.584 -0.179 0.000 1.181 24 A CA 2.483 54.362 52.037 -0.263 0.000 0.627 24 A CB -0.861 17.680 19.000 -0.766 0.000 0.818 24 A HN 0.851 nan 8.150 nan 0.000 0.445 25 A N -0.098 122.646 122.820 -0.128 0.000 1.902 25 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 25 A C 1.997 179.562 177.584 -0.031 0.000 1.181 25 A CA 1.580 53.568 52.037 -0.081 0.000 0.623 25 A CB -0.622 18.338 19.000 -0.067 0.000 0.818 25 A HN 0.622 nan 8.150 nan 0.000 0.443 26 N N -0.232 118.458 118.700 -0.017 0.000 2.216 26 N HA -0.108 4.632 4.740 -0.000 0.000 0.183 26 N C 1.853 177.376 175.510 0.023 0.000 1.017 26 N CA 1.195 54.248 53.050 0.005 0.000 0.861 26 N CB -0.298 38.194 38.487 0.009 0.000 0.986 26 N HN 0.499 nan 8.380 nan 0.000 0.428 27 G N 1.153 109.972 108.800 0.032 0.000 2.422 27 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 27 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 27 G C 1.560 176.500 174.900 0.067 0.000 1.140 27 G CA 0.241 45.377 45.100 0.060 0.000 0.775 27 G HN 0.177 nan 8.290 nan 0.000 0.545 28 L N 0.811 122.064 121.223 0.049 0.000 2.127 28 L HA 0.300 4.640 4.340 -0.000 0.000 0.203 28 L C 1.281 178.256 176.870 0.174 0.000 1.080 28 L CA 0.590 55.488 54.840 0.096 0.000 0.768 28 L CB -0.453 41.617 42.059 0.019 0.000 0.924 28 L HN 0.196 nan 8.230 nan 0.000 0.444 29 K N -0.115 120.343 120.400 0.096 0.000 2.469 29 K HA -0.005 4.315 4.320 -0.000 0.000 0.274 29 K C 0.692 177.296 176.600 0.007 0.000 0.983 29 K CA 0.413 56.734 56.287 0.057 0.000 0.974 29 K CB 0.140 32.648 32.500 0.013 0.000 0.913 29 K HN 0.022 nan 8.250 nan 0.000 0.493 30 K N 0.373 120.715 120.400 -0.096 0.000 2.243 30 K HA -0.011 4.309 4.320 -0.000 0.000 0.201 30 K C 0.049 176.603 176.600 -0.077 0.000 1.051 30 K CA 0.791 56.995 56.287 -0.137 0.000 0.970 30 K CB 0.163 32.485 32.500 -0.298 0.000 0.755 30 K HN 0.846 nan 8.250 nan 0.000 0.465 31 S N -2.073 113.589 115.700 -0.063 0.000 2.595 31 S HA 0.396 4.866 4.470 -0.000 0.000 0.281 31 S C 0.954 175.539 174.600 -0.025 0.000 1.117 31 S CA -0.661 57.515 58.200 -0.040 0.000 0.873 31 S CB 1.661 64.834 63.200 -0.045 0.000 1.108 31 S HN 0.099 nan 8.310 nan 0.000 0.477 32 G N 0.352 109.143 108.800 -0.016 0.000 2.485 32 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.221 32 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.221 32 G C 1.189 176.082 174.900 -0.011 0.000 1.115 32 G CA 1.184 46.278 45.100 -0.010 0.000 0.751 32 G HN 1.124 nan 8.290 nan 0.000 0.567 33 E N 0.598 120.789 120.200 -0.015 0.000 2.427 33 E HA 0.107 4.457 4.350 -0.000 0.000 0.196 33 E C 0.758 177.349 176.600 -0.016 0.000 1.028 33 E CA 0.534 56.925 56.400 -0.014 0.000 0.864 33 E CB -0.277 29.414 29.700 -0.016 0.000 0.813 33 E HN 0.410 nan 8.360 nan 0.000 0.514 34 D N 0.732 121.119 120.400 -0.021 0.000 2.372 34 D HA 0.254 4.894 4.640 -0.000 0.000 0.243 34 D C -0.439 175.853 176.300 -0.015 0.000 1.121 34 D CA -0.008 53.978 54.000 -0.022 0.000 0.898 34 D CB 1.469 42.251 40.800 -0.031 0.000 1.202 34 D HN 0.028 nan 8.370 nan 0.000 0.428 35 K N 0.430 120.822 120.400 -0.013 0.000 2.164 35 K HA 0.489 4.809 4.320 -0.000 0.000 0.258 35 K C -0.406 176.179 176.600 -0.025 0.000 0.951 35 K CA -0.853 55.426 56.287 -0.014 0.000 0.844 35 K CB 2.020 34.516 32.500 -0.007 0.000 1.099 35 K HN 0.229 nan 8.250 nan 0.000 0.435 36 V N 2.619 122.515 119.914 -0.031 0.000 2.370 36 V HA 0.362 4.482 4.120 -0.000 0.000 0.279 36 V C -0.239 175.816 176.094 -0.066 0.000 1.029 36 V CA -0.773 61.500 62.300 -0.045 0.000 0.870 36 V CB 1.565 33.367 31.823 -0.035 0.000 0.984 36 V HN 0.615 nan 8.190 nan 0.000 0.451 37 V N 6.122 125.973 119.914 -0.105 0.000 2.370 37 V HA 0.450 4.570 4.120 -0.000 0.000 0.283 37 V C -0.072 175.939 176.094 -0.139 0.000 1.023 37 V CA -0.531 61.668 62.300 -0.169 0.000 0.857 37 V CB 1.840 33.453 31.823 -0.350 0.000 0.985 37 V HN 0.601 nan 8.190 nan 0.000 0.443 38 V N 4.186 124.038 119.914 -0.104 0.000 2.435 38 V HA 0.812 4.932 4.120 -0.000 0.000 0.290 38 V C 0.374 176.428 176.094 -0.066 0.000 1.030 38 V CA -0.427 61.832 62.300 -0.067 0.000 0.881 38 V CB 1.704 33.507 31.823 -0.033 0.000 0.983 38 V HN 0.983 nan 8.190 nan 0.000 0.445 39 A N 4.220 127.008 122.820 -0.053 0.000 2.337 39 A HA 0.851 5.171 4.320 -0.000 0.000 0.329 39 A C -0.894 176.681 177.584 -0.016 0.000 1.146 39 A CA -0.636 51.374 52.037 -0.044 0.000 0.800 39 A CB 1.837 20.800 19.000 -0.062 0.000 1.220 39 A HN 0.861 nan 8.150 nan 0.000 0.472 40 V N 4.002 123.915 119.914 -0.001 0.000 2.588 40 V HA 0.662 4.782 4.120 -0.000 0.000 0.304 40 V C -1.094 175.017 176.094 0.027 0.000 1.042 40 V CA -0.563 61.763 62.300 0.043 0.000 0.877 40 V CB 1.291 33.156 31.823 0.069 0.000 0.996 40 V HN 0.724 nan 8.190 nan 0.000 0.425 41 I N 6.321 126.909 120.570 0.030 0.000 2.406 41 I HA 0.912 5.082 4.170 -0.000 0.000 0.290 41 I C 0.336 176.583 176.117 0.218 0.000 0.999 41 I CA -0.178 61.065 61.300 -0.095 0.000 1.124 41 I CB 1.918 39.484 38.000 -0.725 0.000 1.289 41 I HN 0.877 nan 8.210 nan 0.000 0.441 42 G N 2.476 111.378 108.800 0.170 0.000 2.376 42 G HA2 0.133 4.093 3.960 -0.000 0.000 0.302 42 G HA3 0.133 4.093 3.960 -0.000 0.000 0.302 42 G C 0.146 175.135 174.900 0.149 0.000 1.586 42 G CA -0.063 45.198 45.100 0.268 0.000 0.907 42 G HN 0.613 nan 8.290 nan 0.000 0.655 43 S N -0.635 115.143 115.700 0.130 0.000 2.447 43 S HA -0.065 4.405 4.470 -0.000 0.000 0.233 43 S C 1.236 175.869 174.600 0.055 0.000 1.006 43 S CA 1.652 59.895 58.200 0.072 0.000 0.957 43 S CB 0.026 63.262 63.200 0.060 0.000 0.773 43 S HN 0.597 nan 8.310 nan 0.000 0.507 44 Q N -0.114 119.730 119.800 0.073 0.000 2.165 44 Q HA 0.524 4.864 4.340 -0.000 0.000 0.245 44 Q C 1.241 177.219 176.000 -0.037 0.000 0.841 44 Q CA 0.154 55.962 55.803 0.009 0.000 1.078 44 Q CB 0.694 29.433 28.738 0.003 0.000 1.169 44 Q HN 0.643 nan 8.270 nan 0.000 0.475 45 A N 0.444 123.288 122.820 0.041 0.000 2.167 45 A HA -0.122 4.198 4.320 -0.000 0.000 0.214 45 A C 1.345 178.956 177.584 0.045 0.000 1.151 45 A CA 0.783 52.890 52.037 0.117 0.000 0.735 45 A CB 0.077 19.174 19.000 0.161 0.000 0.802 45 A HN 0.250 nan 8.150 nan 0.000 0.467 46 D N 0.732 121.114 120.400 -0.031 0.000 2.221 46 D HA -0.135 4.505 4.640 -0.000 0.000 0.204 46 D C 2.065 178.293 176.300 -0.120 0.000 0.982 46 D CA 1.300 55.272 54.000 -0.046 0.000 0.857 46 D CB -0.245 40.526 40.800 -0.047 0.000 0.934 46 D HN 0.478 nan 8.370 nan 0.000 0.475 47 A N 0.145 122.798 122.820 -0.279 0.000 2.076 47 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 47 A C 1.673 178.986 177.584 -0.451 0.000 1.160 47 A CA 0.867 52.644 52.037 -0.434 0.000 0.653 47 A CB -0.851 17.739 19.000 -0.684 0.000 0.801 47 A HN 0.219 nan 8.150 nan 0.000 0.455 48 F N -1.239 118.666 119.950 -0.075 0.000 2.765 48 F HA 0.077 4.604 4.527 0.000 0.000 0.302 48 F C 2.042 177.822 175.800 -0.032 0.000 1.111 48 F CA 0.472 58.437 58.000 -0.058 0.000 1.359 48 F CB 0.107 39.056 39.000 -0.085 0.000 1.097 48 F HN 0.141 nan 8.300 nan 0.000 0.577 49 V N 1.402 121.358 119.914 0.070 0.000 2.343 49 V HA -0.124 3.996 4.120 -0.000 0.000 0.247 49 V C -0.607 175.512 176.094 0.042 0.000 1.051 49 V CA 1.745 64.077 62.300 0.053 0.000 1.036 49 V CB -1.174 30.665 31.823 0.027 0.000 0.654 49 V HN 0.085 nan 8.190 nan 0.000 0.451 50 P HA -0.125 nan 4.420 nan 0.000 0.214 50 P C 1.891 179.217 177.300 0.042 0.000 1.163 50 P CA 2.554 65.667 63.100 0.023 0.000 0.889 50 P CB -0.418 31.286 31.700 0.006 0.000 0.790 51 A N -1.222 121.641 122.820 0.071 0.000 2.070 51 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 51 A C 1.995 179.622 177.584 0.073 0.000 1.159 51 A CA 1.300 53.388 52.037 0.085 0.000 0.656 51 A CB -1.387 17.697 19.000 0.140 0.000 0.800 51 A HN 0.169 nan 8.150 nan 0.000 0.453 52 L N -0.627 120.642 121.223 0.076 0.000 2.640 52 L HA 0.136 4.476 4.340 -0.000 0.000 0.230 52 L C 0.448 177.337 176.870 0.033 0.000 1.123 52 L CA -0.094 54.777 54.840 0.052 0.000 0.900 52 L CB 0.445 42.538 42.059 0.058 0.000 1.146 52 L HN 0.074 nan 8.230 nan 0.000 0.484 53 S N 1.417 117.136 115.700 0.032 0.000 4.087 53 S HA 0.294 4.764 4.470 -0.000 0.000 0.213 53 S C 0.065 174.675 174.600 0.017 0.000 1.415 53 S CA -0.312 57.900 58.200 0.020 0.000 0.893 53 S CB -0.276 62.934 63.200 0.017 0.000 1.529 53 S HN 0.183 nan 8.310 nan 0.000 0.457 54 V N 0.036 119.959 119.914 0.015 0.000 3.155 54 V HA 0.629 4.749 4.120 -0.000 0.000 0.313 54 V C -0.026 176.073 176.094 0.010 0.000 1.162 54 V CA -1.621 60.687 62.300 0.014 0.000 1.048 54 V CB 1.197 33.030 31.823 0.017 0.000 1.092 54 V HN 0.314 nan 8.190 nan 0.000 0.447 55 N N 0.896 119.602 118.700 0.010 0.000 2.357 55 N HA 0.338 5.078 4.740 -0.000 0.000 0.257 55 N C 1.115 176.630 175.510 0.007 0.000 1.250 55 N CA 1.954 55.009 53.050 0.008 0.000 0.862 55 N CB 0.642 39.136 38.487 0.010 0.000 1.066 55 N HN 1.769 nan 8.380 nan 0.000 0.468 56 G N 1.401 110.203 108.800 0.004 0.000 2.175 56 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 56 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 56 G C -0.363 174.533 174.900 -0.006 0.000 0.982 56 G CA 0.265 45.366 45.100 0.000 0.000 0.641 56 G HN 0.589 nan 8.290 nan 0.000 0.527 57 V N 1.848 121.759 119.914 -0.005 0.000 2.350 57 V HA 0.377 4.497 4.120 -0.000 0.000 0.276 57 V C 0.742 176.830 176.094 -0.011 0.000 1.028 57 V CA -0.157 62.136 62.300 -0.012 0.000 0.860 57 V CB 1.523 33.341 31.823 -0.008 0.000 0.990 57 V HN 0.240 nan 8.190 nan 0.000 0.453 58 D N 2.874 123.264 120.400 -0.018 0.000 2.201 58 D HA 0.072 4.712 4.640 -0.000 0.000 0.209 58 D C 0.446 176.738 176.300 -0.013 0.000 0.961 58 D CA 0.884 54.877 54.000 -0.013 0.000 0.861 58 D CB 0.926 41.718 40.800 -0.013 0.000 0.997 58 D HN 0.637 nan 8.370 nan 0.000 0.486 59 E N 0.291 120.474 120.200 -0.028 0.000 2.293 59 E HA 0.495 4.845 4.350 -0.000 0.000 0.270 59 E C -0.988 175.587 176.600 -0.042 0.000 0.879 59 E CA -0.464 55.920 56.400 -0.026 0.000 0.756 59 E CB 3.047 32.730 29.700 -0.028 0.000 1.208 59 E HN -0.081 nan 8.360 nan 0.000 0.428 60 L N 3.213 124.423 121.223 -0.021 0.000 2.372 60 L HA 0.476 4.816 4.340 -0.000 0.000 0.274 60 L C -1.451 175.415 176.870 -0.006 0.000 0.988 60 L CA -0.897 53.933 54.840 -0.017 0.000 0.833 60 L CB 1.610 43.670 42.059 0.001 0.000 1.236 60 L HN 0.360 nan 8.230 nan 0.000 0.410 61 V N 5.454 125.360 119.914 -0.015 0.000 2.357 61 V HA 0.329 4.449 4.120 -0.000 0.000 0.284 61 V C 0.057 176.155 176.094 0.006 0.000 1.018 61 V CA -0.661 61.643 62.300 0.006 0.000 0.841 61 V CB 1.798 33.630 31.823 0.014 0.000 0.991 61 V HN 0.439 nan 8.190 nan 0.000 0.437 62 V N 6.027 125.950 119.914 0.015 0.000 2.385 62 V HA 0.338 4.458 4.120 -0.000 0.000 0.269 62 V C 0.067 176.164 176.094 0.005 0.000 1.043 62 V CA -0.412 61.899 62.300 0.019 0.000 0.906 62 V CB 1.476 33.314 31.823 0.026 0.000 0.995 62 V HN 0.619 nan 8.190 nan 0.000 0.467 63 V N 4.748 124.654 119.914 -0.012 0.000 2.370 63 V HA 0.580 4.700 4.120 -0.000 0.000 0.283 63 V C 0.477 176.556 176.094 -0.024 0.000 1.023 63 V CA -0.744 61.535 62.300 -0.034 0.000 0.857 63 V CB 1.364 33.135 31.823 -0.087 0.000 0.985 63 V HN 0.925 nan 8.190 nan 0.000 0.443 64 K N 3.047 123.439 120.400 -0.014 0.000 2.264 64 K HA 0.776 5.096 4.320 -0.000 0.000 0.277 64 K C 0.311 176.904 176.600 -0.011 0.000 1.067 64 K CA 0.160 56.447 56.287 -0.000 0.000 0.900 64 K CB 1.229 33.730 32.500 0.003 0.000 1.124 64 K HN 1.015 nan 8.250 nan 0.000 0.469 65 G N -0.358 108.438 108.800 -0.007 0.000 2.938 65 G HA2 0.414 4.374 3.960 -0.000 0.000 0.258 65 G HA3 0.414 4.374 3.960 -0.000 0.000 0.258 65 G C 1.205 176.108 174.900 0.005 0.000 1.356 65 G CA 0.398 45.490 45.100 -0.014 0.000 1.052 65 G HN 0.945 nan 8.290 nan 0.000 0.550 66 S N -1.366 114.332 115.700 -0.002 0.000 2.489 66 S HA 0.097 4.567 4.470 -0.000 0.000 0.228 66 S C 1.180 175.787 174.600 0.011 0.000 0.995 66 S CA 0.791 58.991 58.200 -0.000 0.000 0.934 66 S CB -0.372 62.821 63.200 -0.013 0.000 0.771 66 S HN 1.054 nan 8.310 nan 0.000 0.522 67 S N -0.120 115.595 115.700 0.026 0.000 2.578 67 S HA 0.650 5.120 4.470 -0.000 0.000 0.301 67 S C 0.767 175.427 174.600 0.101 0.000 1.091 67 S CA -0.964 57.261 58.200 0.041 0.000 1.032 67 S CB 1.004 64.208 63.200 0.008 0.000 1.064 67 S HN 0.162 nan 8.310 nan 0.000 0.508 68 I N 0.669 121.307 120.570 0.113 0.000 2.133 68 I HA -0.026 4.144 4.170 -0.000 0.000 0.238 68 I C 0.514 176.808 176.117 0.295 0.000 1.074 68 I CA 1.212 62.624 61.300 0.186 0.000 1.342 68 I CB -0.117 37.978 38.000 0.159 0.000 1.053 68 I HN 0.609 nan 8.210 nan 0.000 0.404 69 D N -0.661 119.874 120.400 0.225 0.000 2.569 69 D HA 0.220 4.860 4.640 -0.000 0.000 0.266 69 D C -0.636 175.750 176.300 0.145 0.000 1.164 69 D CA -0.675 53.459 54.000 0.224 0.000 1.071 69 D CB 0.632 41.591 40.800 0.265 0.000 1.183 69 D HN -0.153 nan 8.370 nan 0.000 0.613 70 F N 1.667 121.557 119.950 -0.100 0.000 2.623 70 F HA 0.030 4.556 4.527 -0.000 0.000 0.386 70 F C 0.293 175.988 175.800 -0.175 0.000 1.068 70 F CA 0.651 58.464 58.000 -0.312 0.000 1.265 70 F CB 0.258 38.948 39.000 -0.516 0.000 1.026 70 F HN -0.015 nan 8.300 nan 0.000 0.568 71 D N 8.364 128.077 120.400 -1.146 0.000 2.863 71 D HA 0.234 4.874 4.640 -0.000 0.000 0.245 71 D C -2.291 173.285 176.300 -1.207 0.000 1.211 71 D CA -1.787 51.642 54.000 -0.951 0.000 0.888 71 D CB 2.638 43.229 40.800 -0.348 0.000 1.483 71 D HN 0.196 nan 8.370 nan 0.000 0.533 72 P HA -0.082 nan 4.420 nan 0.000 0.217 72 P C 0.700 177.886 177.300 -0.190 0.000 1.150 72 P CA 0.862 63.703 63.100 -0.432 0.000 0.832 72 P CB 0.669 32.356 31.700 -0.022 0.000 0.787 73 D N -0.537 119.765 120.400 -0.164 0.000 2.117 73 D HA -0.082 4.558 4.640 -0.000 0.000 0.198 73 D C 2.103 178.356 176.300 -0.079 0.000 0.982 73 D CA 0.821 54.774 54.000 -0.078 0.000 0.828 73 D CB -0.750 40.011 40.800 -0.064 0.000 0.967 73 D HN -0.033 nan 8.370 nan 0.000 0.464 74 V N 0.490 120.343 119.914 -0.103 0.000 2.427 74 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 74 V C 2.104 178.153 176.094 -0.075 0.000 1.051 74 V CA 1.156 63.415 62.300 -0.068 0.000 1.048 74 V CB -0.460 31.340 31.823 -0.038 0.000 0.666 74 V HN 0.058 nan 8.190 nan 0.000 0.456 75 F N 0.532 120.255 119.950 -0.380 0.000 2.163 75 F HA -0.071 4.456 4.527 -0.000 0.000 0.297 75 F C 2.482 178.025 175.800 -0.429 0.000 1.094 75 F CA 1.725 59.437 58.000 -0.481 0.000 1.290 75 F CB -0.369 38.144 39.000 -0.811 0.000 1.017 75 F HN 0.189 nan 8.300 nan 0.000 0.483 76 E N 0.132 120.257 120.200 -0.126 0.000 2.051 76 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 76 E C 2.339 178.972 176.600 0.054 0.000 0.991 76 E CA 1.181 57.634 56.400 0.089 0.000 0.799 76 E CB -0.193 29.604 29.700 0.161 0.000 0.748 76 E HN 0.293 nan 8.360 nan 0.000 0.449 77 A N 0.415 123.235 122.820 0.000 0.000 1.902 77 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 77 A C 2.376 179.948 177.584 -0.020 0.000 1.181 77 A CA 1.859 53.894 52.037 -0.004 0.000 0.623 77 A CB -0.559 18.429 19.000 -0.020 0.000 0.818 77 A HN 0.290 nan 8.150 nan 0.000 0.443 78 S N -0.493 115.163 115.700 -0.074 0.000 2.368 78 S HA -0.110 4.360 4.470 -0.000 0.000 0.224 78 S C 1.873 176.438 174.600 -0.058 0.000 1.029 78 S CA 1.414 59.552 58.200 -0.103 0.000 0.988 78 S CB -0.414 62.651 63.200 -0.224 0.000 0.838 78 S HN 0.335 nan 8.310 nan 0.000 0.462 79 V N 1.313 121.207 119.914 -0.033 0.000 2.427 79 V HA -0.120 4.000 4.120 -0.000 0.000 0.248 79 V C 2.557 178.705 176.094 0.090 0.000 1.051 79 V CA 1.749 64.082 62.300 0.055 0.000 1.048 79 V CB -0.813 31.124 31.823 0.189 0.000 0.666 79 V HN 0.537 nan 8.190 nan 0.000 0.456 80 S N 0.292 116.055 115.700 0.106 0.000 2.359 80 S HA -0.240 4.230 4.470 -0.000 0.000 0.224 80 S C 2.121 176.771 174.600 0.083 0.000 1.035 80 S CA 1.884 60.157 58.200 0.122 0.000 1.018 80 S CB -0.349 62.913 63.200 0.103 0.000 0.876 80 S HN 0.625 nan 8.310 nan 0.000 0.448 81 A N 0.751 123.599 122.820 0.046 0.000 1.969 81 A HA 0.138 4.458 4.320 -0.000 0.000 0.218 81 A C 2.180 179.788 177.584 0.041 0.000 1.169 81 A CA 1.129 53.184 52.037 0.030 0.000 0.635 81 A CB -0.603 18.401 19.000 0.007 0.000 0.810 81 A HN 0.573 nan 8.150 nan 0.000 0.445 82 L N -0.651 120.609 121.223 0.062 0.000 2.093 82 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 82 L C 2.376 179.336 176.870 0.150 0.000 1.085 82 L CA 1.039 55.962 54.840 0.138 0.000 0.755 82 L CB -0.393 41.728 42.059 0.104 0.000 0.904 82 L HN 0.361 nan 8.230 nan 0.000 0.435 83 I N -0.309 120.307 120.570 0.078 0.000 2.226 83 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 83 I C 2.776 178.920 176.117 0.044 0.000 1.100 83 I CA 1.114 62.434 61.300 0.033 0.000 1.374 83 I CB -0.463 37.517 38.000 -0.033 0.000 1.057 83 I HN 0.206 nan 8.210 nan 0.000 0.413 84 A N 0.783 123.634 122.820 0.051 0.000 1.883 84 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 84 A C 2.516 180.086 177.584 -0.024 0.000 1.186 84 A CA 2.041 54.095 52.037 0.028 0.000 0.624 84 A CB -0.841 18.174 19.000 0.025 0.000 0.822 84 A HN 0.440 nan 8.150 nan 0.000 0.444 85 A N -2.098 120.681 122.820 -0.069 0.000 1.968 85 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 85 A C 1.926 179.283 177.584 -0.379 0.000 1.169 85 A CA 1.444 53.337 52.037 -0.241 0.000 0.638 85 A CB -0.534 18.271 19.000 -0.326 0.000 0.812 85 A HN 0.665 nan 8.150 nan 0.000 0.446 86 H N -1.397 117.665 119.070 -0.014 0.000 2.827 86 H HA 0.123 4.679 4.556 -0.000 0.000 0.269 86 H C -0.121 175.193 175.328 -0.023 0.000 1.031 86 H CA 0.168 56.205 56.048 -0.019 0.000 1.202 86 H CB 0.244 29.992 29.762 -0.023 0.000 1.511 86 H HN 0.428 nan 8.280 nan 0.000 0.517 87 N N 1.536 120.271 118.700 0.058 0.000 2.716 87 N HA -0.112 4.628 4.740 -0.000 0.000 0.250 87 N C -2.442 173.077 175.510 0.014 0.000 1.033 87 N CA 0.336 53.401 53.050 0.025 0.000 0.727 87 N CB -0.830 37.666 38.487 0.015 0.000 0.950 87 N HN 0.414 nan 8.380 nan 0.000 0.541 88 P HA 0.118 nan 4.420 nan 0.000 0.271 88 P C 0.592 177.865 177.300 -0.045 0.000 1.218 88 P CA -0.127 62.961 63.100 -0.021 0.000 0.780 88 P CB 0.896 32.568 31.700 -0.046 0.000 0.901 89 S N 0.446 116.133 115.700 -0.021 0.000 2.414 89 S HA 0.056 4.526 4.470 -0.000 0.000 0.227 89 S C 0.876 175.451 174.600 -0.042 0.000 1.022 89 S CA 0.468 58.664 58.200 -0.007 0.000 0.958 89 S CB 0.016 63.245 63.200 0.048 0.000 0.797 89 S HN 0.374 nan 8.310 nan 0.000 0.493 90 V N 1.494 121.375 119.914 -0.055 0.000 2.760 90 V HA 0.502 4.622 4.120 -0.000 0.000 0.309 90 V C -0.862 175.165 176.094 -0.112 0.000 1.077 90 V CA -0.795 61.441 62.300 -0.107 0.000 0.910 90 V CB 2.079 33.854 31.823 -0.081 0.000 1.008 90 V HN -0.050 nan 8.190 nan 0.000 0.424 91 V N 5.356 125.188 119.914 -0.136 0.000 2.448 91 V HA 0.523 4.643 4.120 -0.000 0.000 0.295 91 V C -0.440 175.602 176.094 -0.086 0.000 1.025 91 V CA -0.483 61.756 62.300 -0.101 0.000 0.859 91 V CB 1.747 33.508 31.823 -0.104 0.000 0.988 91 V HN 0.658 nan 8.190 nan 0.000 0.431 92 L N 5.909 127.090 121.223 -0.071 0.000 2.280 92 L HA 0.564 4.904 4.340 -0.000 0.000 0.287 92 L C -0.970 175.888 176.870 -0.020 0.000 1.023 92 L CA -0.534 54.262 54.840 -0.073 0.000 0.819 92 L CB 1.482 43.473 42.059 -0.113 0.000 1.212 92 L HN 0.364 nan 8.230 nan 0.000 0.420 93 L N 5.584 126.808 121.223 0.002 0.000 2.334 93 L HA 0.654 4.994 4.340 -0.000 0.000 0.272 93 L C -2.157 174.728 176.870 0.024 0.000 1.020 93 L CA -2.101 52.763 54.840 0.040 0.000 0.812 93 L CB 1.268 43.352 42.059 0.042 0.000 1.264 93 L HN 0.294 nan 8.230 nan 0.000 0.439 94 P HA 0.076 nan 4.420 nan 0.000 0.275 94 P C -0.905 176.415 177.300 0.033 0.000 1.228 94 P CA -0.174 62.941 63.100 0.025 0.000 0.786 94 P CB 0.346 32.046 31.700 -0.000 0.000 0.927 95 H N 1.617 120.667 119.070 -0.033 0.000 2.982 95 H HA 0.346 4.902 4.556 0.000 0.000 0.261 95 H C -0.087 175.208 175.328 -0.055 0.000 1.603 95 H CA 0.146 56.166 56.048 -0.046 0.000 1.398 95 H CB -0.562 29.183 29.762 -0.028 0.000 1.693 95 H HN 0.296 nan 8.280 nan 0.000 0.535 96 S N 1.422 116.962 115.700 -0.265 0.000 2.671 96 S HA 0.262 4.732 4.470 -0.000 0.000 0.299 96 S C 1.049 175.461 174.600 -0.313 0.000 1.116 96 S CA -0.576 57.480 58.200 -0.240 0.000 0.912 96 S CB 1.325 64.414 63.200 -0.185 0.000 1.130 96 S HN 0.190 nan 8.310 nan 0.000 0.501 97 V N 1.288 121.046 119.914 -0.259 0.000 2.392 97 V HA -0.181 3.939 4.120 -0.000 0.000 0.249 97 V C 2.056 177.933 176.094 -0.362 0.000 1.059 97 V CA 2.401 64.550 62.300 -0.252 0.000 1.051 97 V CB -1.012 30.706 31.823 -0.174 0.000 0.658 97 V HN 0.857 nan 8.190 nan 0.000 0.455 98 D N 0.034 120.118 120.400 -0.528 0.000 2.097 98 D HA -0.119 4.521 4.640 -0.000 0.000 0.195 98 D C 2.464 178.292 176.300 -0.787 0.000 0.989 98 D CA 1.733 55.064 54.000 -1.115 0.000 0.827 98 D CB -0.368 39.653 40.800 -1.298 0.000 0.966 98 D HN 0.370 nan 8.370 nan 0.000 0.456 99 S N 0.372 115.830 115.700 -0.404 0.000 2.383 99 S HA -0.088 4.382 4.470 -0.000 0.000 0.229 99 S C 2.146 176.591 174.600 -0.258 0.000 1.030 99 S CA 0.443 58.482 58.200 -0.268 0.000 1.002 99 S CB -0.248 62.827 63.200 -0.208 0.000 0.829 99 S HN 0.280 nan 8.310 nan 0.000 0.467 100 L N 0.810 121.890 121.223 -0.239 0.000 2.187 100 L HA -0.115 4.225 4.340 -0.000 0.000 0.213 100 L C 2.561 179.417 176.870 -0.024 0.000 1.100 100 L CA 1.215 55.973 54.840 -0.137 0.000 0.765 100 L CB -1.077 40.890 42.059 -0.153 0.000 0.904 100 L HN 0.420 nan 8.230 nan 0.000 0.437 101 G N -1.095 107.727 108.800 0.038 0.000 2.598 101 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.215 101 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.215 101 G C 1.094 176.226 174.900 0.387 0.000 1.131 101 G CA 0.867 46.115 45.100 0.247 0.000 0.785 101 G HN 0.671 nan 8.290 nan 0.000 0.539 102 Y N -4.234 116.166 120.300 0.166 0.000 2.532 102 Y HA 0.587 5.137 4.550 0.000 0.000 0.282 102 Y C 2.139 178.102 175.900 0.104 0.000 1.013 102 Y CA 0.268 58.461 58.100 0.155 0.000 1.159 102 Y CB -0.165 38.440 38.460 0.240 0.000 1.393 102 Y HN 0.037 nan 8.280 nan 0.000 0.580 103 A N 1.718 124.193 122.820 -0.576 0.000 1.908 103 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 103 A C 2.284 179.679 177.584 -0.316 0.000 1.181 103 A CA 2.667 54.441 52.037 -0.438 0.000 0.627 103 A CB -1.163 17.760 19.000 -0.129 0.000 0.818 103 A HN 0.703 nan 8.150 nan 0.000 0.445 104 S N -1.224 114.367 115.700 -0.183 0.000 2.522 104 S HA -0.026 4.444 4.470 -0.000 0.000 0.227 104 S C 1.887 176.341 174.600 -0.243 0.000 0.986 104 S CA 1.231 59.221 58.200 -0.351 0.000 0.929 104 S CB -0.289 62.915 63.200 0.007 0.000 0.769 104 S HN 0.517 nan 8.310 nan 0.000 0.529 105 S N 1.292 116.930 115.700 -0.103 0.000 2.362 105 S HA 0.080 4.550 4.470 -0.000 0.000 0.221 105 S C 1.715 176.285 174.600 -0.050 0.000 1.032 105 S CA 0.736 58.916 58.200 -0.034 0.000 0.973 105 S CB -0.601 62.636 63.200 0.061 0.000 0.849 105 S HN 0.473 nan 8.310 nan 0.000 0.465 106 L N 2.002 123.221 121.223 -0.007 0.000 2.081 106 L HA 0.028 4.368 4.340 -0.000 0.000 0.212 106 L C 2.356 179.175 176.870 -0.084 0.000 1.080 106 L CA 2.222 57.081 54.840 0.033 0.000 0.754 106 L CB -0.909 41.237 42.059 0.144 0.000 0.893 106 L HN 0.361 nan 8.230 nan 0.000 0.433 107 A N -2.028 120.618 122.820 -0.290 0.000 2.016 107 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 107 A C 2.334 179.756 177.584 -0.269 0.000 1.162 107 A CA 1.368 53.191 52.037 -0.356 0.000 0.662 107 A CB -0.622 17.813 19.000 -0.943 0.000 0.812 107 A HN 0.496 nan 8.150 nan 0.000 0.450 108 S N 0.128 115.693 115.700 -0.225 0.000 2.383 108 S HA -0.117 4.353 4.470 -0.000 0.000 0.227 108 S C 2.035 176.557 174.600 -0.131 0.000 1.026 108 S CA 1.496 59.611 58.200 -0.142 0.000 0.981 108 S CB -0.139 63.002 63.200 -0.098 0.000 0.818 108 S HN 0.627 nan 8.310 nan 0.000 0.472 109 K N 1.175 121.489 120.400 -0.144 0.000 2.283 109 K HA 0.030 4.350 4.320 -0.000 0.000 0.202 109 K C 1.340 177.819 176.600 -0.201 0.000 1.048 109 K CA 1.080 57.284 56.287 -0.139 0.000 0.948 109 K CB -0.968 31.467 32.500 -0.108 0.000 0.742 109 K HN 0.824 nan 8.250 nan 0.000 0.458 110 T N -3.798 110.566 114.554 -0.316 0.000 2.905 110 T HA 0.561 4.911 4.350 -0.000 0.000 0.283 110 T C 1.089 175.577 174.700 -0.354 0.000 1.031 110 T CA -0.252 61.548 62.100 -0.500 0.000 1.002 110 T CB 1.873 69.997 68.868 -1.241 0.000 1.200 110 T HN 0.088 nan 8.240 nan 0.000 0.560 111 G N -0.002 108.593 108.800 -0.341 0.000 3.496 111 G HA2 0.382 4.342 3.960 -0.000 0.000 0.273 111 G HA3 0.382 4.342 3.960 -0.000 0.000 0.273 111 G C -0.677 174.257 174.900 0.056 0.000 1.279 111 G CA -0.352 44.687 45.100 -0.100 0.000 1.041 111 G HN 0.530 nan 8.290 nan 0.000 0.539 112 Y N 0.215 120.525 120.300 0.017 0.000 2.352 112 Y HA 0.583 5.133 4.550 -0.000 0.000 0.326 112 Y C 1.095 177.034 175.900 0.064 0.000 1.166 112 Y CA -1.851 56.262 58.100 0.021 0.000 1.182 112 Y CB 0.650 39.109 38.460 -0.002 0.000 1.216 112 Y HN 0.079 nan 8.280 nan 0.000 0.474 113 G N 1.160 110.098 108.800 0.231 0.000 2.544 113 G HA2 0.320 4.280 3.960 -0.000 0.000 0.242 113 G HA3 0.320 4.280 3.960 -0.000 0.000 0.242 113 G C -1.714 173.319 174.900 0.221 0.000 1.247 113 G CA 0.043 45.270 45.100 0.213 0.000 0.840 113 G HN 0.424 nan 8.290 nan 0.000 0.578 114 F N 0.715 120.745 119.950 0.134 0.000 2.604 114 F HA 0.657 5.184 4.527 -0.000 0.000 0.316 114 F C -0.433 175.491 175.800 0.206 0.000 1.136 114 F CA -0.910 57.139 58.000 0.083 0.000 0.989 114 F CB 1.808 40.861 39.000 0.089 0.000 1.258 114 F HN 0.846 nan 8.300 nan 0.000 0.451 115 A N 2.640 125.233 122.820 -0.378 0.000 2.574 115 A HA 0.762 5.082 4.320 -0.000 0.000 0.297 115 A C -0.977 176.227 177.584 -0.633 0.000 1.062 115 A CA -0.240 51.538 52.037 -0.432 0.000 0.686 115 A CB 1.483 20.476 19.000 -0.013 0.000 1.285 115 A HN 0.997 nan 8.150 nan 0.000 0.403 116 T N -1.577 112.644 114.554 -0.556 0.000 2.940 116 T HA 0.602 4.952 4.350 -0.000 0.000 0.288 116 T C -0.101 174.350 174.700 -0.415 0.000 1.033 116 T CA 0.373 62.208 62.100 -0.441 0.000 1.033 116 T CB 1.482 70.158 68.868 -0.320 0.000 1.079 116 T HN 1.331 nan 8.240 nan 0.000 0.496 117 D N 0.153 120.218 120.400 -0.558 0.000 2.699 117 D HA -0.150 4.490 4.640 -0.000 0.000 0.239 117 D C -0.386 175.801 176.300 -0.189 0.000 1.136 117 D CA 0.366 54.026 54.000 -0.566 0.000 0.668 117 D CB -1.434 38.907 40.800 -0.766 0.000 1.060 117 D HN 0.569 nan 8.370 nan 0.000 0.429 118 V N 1.639 121.466 119.914 -0.144 0.000 2.555 118 V HA 0.200 4.320 4.120 -0.000 0.000 0.286 118 V C 1.100 177.240 176.094 0.077 0.000 1.044 118 V CA 0.456 62.680 62.300 -0.127 0.000 1.026 118 V CB 0.904 32.662 31.823 -0.108 0.000 0.981 118 V HN 0.332 nan 8.190 nan 0.000 0.480 119 Y N 3.288 123.628 120.300 0.067 0.000 2.563 119 Y HA 0.671 5.221 4.550 -0.000 0.000 0.250 119 Y C -0.036 175.892 175.900 0.046 0.000 1.126 119 Y CA -0.900 57.239 58.100 0.066 0.000 1.231 119 Y CB 0.032 38.466 38.460 -0.044 0.000 1.288 119 Y HN 0.316 nan 8.280 nan 0.000 0.537 120 I N 1.376 121.971 120.570 0.043 0.000 2.607 120 I HA 0.587 4.757 4.170 -0.000 0.000 0.290 120 I C -1.542 174.639 176.117 0.106 0.000 1.129 120 I CA -1.349 60.021 61.300 0.116 0.000 1.042 120 I CB 2.748 40.758 38.000 0.017 0.000 1.242 120 I HN -0.136 nan 8.210 nan 0.000 0.421 121 V N 5.928 125.946 119.914 0.173 0.000 2.851 121 V HA 0.673 4.792 4.120 -0.000 0.000 0.307 121 V C -1.451 174.651 176.094 0.013 0.000 1.129 121 V CA 0.100 62.420 62.300 0.032 0.000 0.932 121 V CB 2.370 34.161 31.823 -0.054 0.000 1.024 121 V HN 0.998 nan 8.190 nan 0.000 0.426 122 E N 4.642 124.806 120.200 -0.061 0.000 2.437 122 E HA 0.491 4.841 4.350 -0.000 0.000 0.280 122 E C -2.069 174.442 176.600 -0.148 0.000 1.044 122 E CA -0.964 55.413 56.400 -0.038 0.000 0.826 122 E CB 1.755 31.476 29.700 0.036 0.000 1.358 122 E HN 0.501 nan 8.360 nan 0.000 0.459 123 Y N 0.623 120.941 120.300 0.030 0.000 2.328 123 Y HA 0.272 4.821 4.550 -0.000 0.000 0.337 123 Y C -0.154 175.762 175.900 0.025 0.000 1.008 123 Y CA -0.402 57.715 58.100 0.028 0.000 1.129 123 Y CB 2.053 40.524 38.460 0.019 0.000 1.185 123 Y HN 0.345 nan 8.280 nan 0.000 0.476 124 Q N 3.049 122.963 119.800 0.189 0.000 2.400 124 Q HA 0.415 4.755 4.340 -0.000 0.000 0.255 124 Q C 0.620 176.699 176.000 0.132 0.000 1.008 124 Q CA -0.001 55.877 55.803 0.124 0.000 0.841 124 Q CB 1.585 30.365 28.738 0.071 0.000 1.220 124 Q HN 1.020 nan 8.270 nan 0.000 0.474 125 G N 3.155 112.017 108.800 0.104 0.000 2.591 125 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.298 125 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.298 125 G C 0.144 175.099 174.900 0.092 0.000 1.195 125 G CA 0.317 45.460 45.100 0.072 0.000 0.989 125 G HN 0.664 nan 8.290 nan 0.000 0.551 126 D N 1.500 121.955 120.400 0.091 0.000 2.363 126 D HA 0.295 4.935 4.640 -0.000 0.000 0.214 126 D C 0.673 177.137 176.300 0.273 0.000 1.093 126 D CA 0.399 54.449 54.000 0.082 0.000 0.837 126 D CB 0.652 41.468 40.800 0.026 0.000 0.948 126 D HN 0.361 nan 8.370 nan 0.000 0.507 127 E N 1.050 121.420 120.200 0.284 0.000 2.115 127 E HA 0.242 4.592 4.350 -0.000 0.000 0.282 127 E C -0.857 175.854 176.600 0.184 0.000 0.987 127 E CA -0.682 55.856 56.400 0.229 0.000 0.797 127 E CB 0.796 30.568 29.700 0.120 0.000 1.086 127 E HN -0.064 nan 8.360 nan 0.000 0.397 128 L N 5.198 126.458 121.223 0.062 0.000 2.367 128 L HA 0.348 4.688 4.340 -0.000 0.000 0.275 128 L C -1.212 175.652 176.870 -0.011 0.000 1.129 128 L CA -0.101 54.568 54.840 -0.285 0.000 0.839 128 L CB 0.866 42.732 42.059 -0.321 0.000 1.133 128 L HN 0.379 nan 8.230 nan 0.000 0.453 129 V N 5.654 125.521 119.914 -0.078 0.000 2.443 129 V HA 0.805 4.925 4.120 -0.000 0.000 0.293 129 V C -0.016 176.061 176.094 -0.027 0.000 1.021 129 V CA -0.305 61.973 62.300 -0.036 0.000 0.848 129 V CB 1.135 32.931 31.823 -0.046 0.000 0.998 129 V HN 0.993 nan 8.190 nan 0.000 0.424 130 A N 3.464 126.286 122.820 0.002 0.000 2.355 130 A HA 0.937 5.257 4.320 -0.000 0.000 0.324 130 A C -0.162 177.352 177.584 -0.116 0.000 1.117 130 A CA -0.551 51.477 52.037 -0.016 0.000 0.785 130 A CB 1.669 20.737 19.000 0.113 0.000 1.254 130 A HN 0.671 nan 8.150 nan 0.000 0.453 131 T N 1.805 116.244 114.554 -0.191 0.000 2.841 131 T HA 0.673 5.023 4.350 -0.000 0.000 0.283 131 T C -0.066 174.281 174.700 -0.587 0.000 1.000 131 T CA -0.585 61.328 62.100 -0.311 0.000 0.977 131 T CB 1.209 69.913 68.868 -0.273 0.000 0.979 131 T HN 0.909 nan 8.240 nan 0.000 0.446 132 R N 0.622 120.813 120.500 -0.516 0.000 2.885 132 R HA 0.861 5.201 4.340 -0.000 0.000 0.260 132 R C -0.039 176.109 176.300 -0.254 0.000 1.107 132 R CA -1.209 54.547 56.100 -0.573 0.000 0.978 132 R CB 0.682 30.803 30.300 -0.298 0.000 1.227 132 R HN 0.661 nan 8.270 nan 0.000 0.473 133 G N -0.906 107.925 108.800 0.053 0.000 2.476 133 G HA2 0.534 4.494 3.960 -0.000 0.000 0.286 133 G HA3 0.534 4.494 3.960 -0.000 0.000 0.286 133 G C -0.722 174.187 174.900 0.015 0.000 1.177 133 G CA -0.450 44.744 45.100 0.156 0.000 0.870 133 G HN 0.698 nan 8.290 nan 0.000 0.528 134 G N -1.897 106.922 108.800 0.032 0.000 2.612 134 G HA2 0.512 4.472 3.960 -0.000 0.000 0.298 134 G HA3 0.512 4.472 3.960 -0.000 0.000 0.298 134 G C -0.907 174.014 174.900 0.036 0.000 1.336 134 G CA -0.848 44.214 45.100 -0.064 0.000 0.953 134 G HN 0.762 nan 8.290 nan 0.000 0.482 135 Y N -0.018 120.288 120.300 0.010 0.000 3.001 135 Y HA -0.274 4.276 4.550 0.000 0.000 0.187 135 Y C 1.239 177.145 175.900 0.010 0.000 1.462 135 Y CA 0.830 58.935 58.100 0.009 0.000 0.936 135 Y CB -1.040 37.424 38.460 0.008 0.000 1.337 135 Y HN 0.960 nan 8.280 nan 0.000 0.428 136 N N 0.798 119.547 118.700 0.081 0.000 2.727 136 N HA -0.281 4.459 4.740 -0.000 0.000 0.249 136 N C 0.106 175.649 175.510 0.055 0.000 1.048 136 N CA 1.776 54.860 53.050 0.057 0.000 0.714 136 N CB -0.379 38.143 38.487 0.059 0.000 0.959 136 N HN 0.614 nan 8.380 nan 0.000 0.544 137 Q N -3.139 116.697 119.800 0.059 0.000 2.489 137 Q HA -0.249 4.091 4.340 -0.000 0.000 0.259 137 Q C 0.519 176.558 176.000 0.065 0.000 0.934 137 Q CA 1.656 57.490 55.803 0.053 0.000 1.131 137 Q CB -1.884 26.856 28.738 0.003 0.000 1.472 137 Q HN 0.786 nan 8.270 nan 0.000 0.560 138 K N 0.062 120.522 120.400 0.100 0.000 2.314 138 K HA 0.120 4.440 4.320 -0.000 0.000 0.198 138 K C 1.251 177.908 176.600 0.094 0.000 1.045 138 K CA 1.222 57.562 56.287 0.089 0.000 0.988 138 K CB 0.530 33.084 32.500 0.091 0.000 0.783 138 K HN 0.307 nan 8.250 nan 0.000 0.484 139 V N -1.364 118.629 119.914 0.132 0.000 3.126 139 V HA 0.477 4.597 4.120 -0.000 0.000 0.314 139 V C -1.100 175.065 176.094 0.118 0.000 1.138 139 V CA -1.384 60.987 62.300 0.118 0.000 1.034 139 V CB 1.822 33.734 31.823 0.147 0.000 1.075 139 V HN -0.105 nan 8.190 nan 0.000 0.442 140 N N 0.573 119.331 118.700 0.096 0.000 2.443 140 N HA 0.715 5.455 4.740 -0.000 0.000 0.295 140 N C -0.938 174.582 175.510 0.017 0.000 1.076 140 N CA -0.329 52.766 53.050 0.074 0.000 0.919 140 N CB 1.776 40.304 38.487 0.069 0.000 1.176 140 N HN 0.705 nan 8.380 nan 0.000 0.487 141 V N 1.125 121.015 119.914 -0.040 0.000 2.378 141 V HA 0.311 4.431 4.120 -0.000 0.000 0.288 141 V C 0.060 176.085 176.094 -0.115 0.000 1.016 141 V CA -0.804 61.456 62.300 -0.066 0.000 0.840 141 V CB 1.397 33.173 31.823 -0.078 0.000 0.994 141 V HN 0.584 nan 8.190 nan 0.000 0.431 142 E N 3.921 124.060 120.200 -0.101 0.000 2.156 142 E HA 0.646 4.996 4.350 -0.000 0.000 0.279 142 E C -0.943 175.565 176.600 -0.155 0.000 0.965 142 E CA -0.463 55.864 56.400 -0.121 0.000 0.789 142 E CB 1.915 31.565 29.700 -0.084 0.000 1.098 142 E HN 0.668 nan 8.360 nan 0.000 0.397 143 V N 1.322 121.106 119.914 -0.217 0.000 2.914 143 V HA 0.679 4.799 4.120 -0.000 0.000 0.314 143 V C -0.884 174.917 176.094 -0.489 0.000 1.084 143 V CA -0.839 61.252 62.300 -0.347 0.000 0.963 143 V CB 1.926 33.498 31.823 -0.419 0.000 1.025 143 V HN 0.767 nan 8.190 nan 0.000 0.432 144 D N 1.354 121.398 120.400 -0.594 0.000 2.714 144 D HA 0.609 5.249 4.640 -0.000 0.000 0.278 144 D C -1.041 174.713 176.300 -0.910 0.000 1.102 144 D CA -0.942 52.676 54.000 -0.637 0.000 1.108 144 D CB 1.541 42.218 40.800 -0.204 0.000 1.444 144 D HN 0.452 nan 8.370 nan 0.000 0.568 145 F N -0.770 119.174 119.950 -0.010 0.000 2.622 145 F HA 0.351 4.878 4.527 0.000 0.000 0.338 145 F C -2.343 173.473 175.800 0.026 0.000 1.334 145 F CA -1.777 56.230 58.000 0.012 0.000 1.179 145 F CB 1.374 40.384 39.000 0.015 0.000 1.471 145 F HN -0.145 nan 8.300 nan 0.000 0.576 146 P HA 0.144 nan 4.420 nan 0.000 0.262 146 P C 0.987 178.347 177.300 0.100 0.000 1.199 146 P CA 0.894 64.043 63.100 0.081 0.000 0.763 146 P CB 0.719 32.440 31.700 0.036 0.000 0.790 147 G N 2.089 110.947 108.800 0.097 0.000 2.155 147 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.257 147 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.257 147 G C 0.015 174.976 174.900 0.101 0.000 0.983 147 G CA -0.181 44.971 45.100 0.086 0.000 0.676 147 G HN 0.507 nan 8.290 nan 0.000 0.528 148 K N 0.849 121.328 120.400 0.133 0.000 2.262 148 K HA 0.508 4.828 4.320 -0.000 0.000 0.282 148 K C 1.156 177.818 176.600 0.102 0.000 1.066 148 K CA -0.060 56.307 56.287 0.134 0.000 0.901 148 K CB 1.455 34.059 32.500 0.174 0.000 1.089 148 K HN 0.078 nan 8.250 nan 0.000 0.476 149 S N 1.201 116.956 115.700 0.092 0.000 2.453 149 S HA -0.034 4.436 4.470 -0.000 0.000 0.231 149 S C 0.477 175.094 174.600 0.029 0.000 1.005 149 S CA 0.930 59.169 58.200 0.065 0.000 0.949 149 S CB 0.265 63.504 63.200 0.065 0.000 0.774 149 S HN 0.555 nan 8.310 nan 0.000 0.510 150 T N 1.507 116.071 114.554 0.017 0.000 2.928 150 T HA 0.540 4.890 4.350 -0.000 0.000 0.296 150 T C -1.000 173.615 174.700 -0.142 0.000 1.000 150 T CA -0.407 61.621 62.100 -0.118 0.000 0.989 150 T CB 2.039 70.721 68.868 -0.310 0.000 1.005 150 T HN -0.172 nan 8.240 nan 0.000 0.442 151 V N 3.730 123.510 119.914 -0.223 0.000 2.540 151 V HA 0.521 4.641 4.120 -0.000 0.000 0.302 151 V C -0.253 175.676 176.094 -0.274 0.000 1.035 151 V CA -0.792 61.308 62.300 -0.334 0.000 0.873 151 V CB 1.996 33.417 31.823 -0.670 0.000 0.992 151 V HN 0.704 nan 8.190 nan 0.000 0.428 152 V N 6.613 126.443 119.914 -0.140 0.000 2.370 152 V HA 0.499 4.619 4.120 -0.000 0.000 0.279 152 V C -0.187 175.903 176.094 -0.007 0.000 1.029 152 V CA -0.352 61.943 62.300 -0.010 0.000 0.870 152 V CB 1.364 33.288 31.823 0.168 0.000 0.984 152 V HN 0.615 nan 8.190 nan 0.000 0.451 153 L N 4.606 125.777 121.223 -0.087 0.000 2.346 153 L HA 0.669 5.009 4.340 -0.000 0.000 0.276 153 L C 0.338 177.160 176.870 -0.080 0.000 1.006 153 L CA -0.500 54.255 54.840 -0.142 0.000 0.817 153 L CB 2.463 44.417 42.059 -0.174 0.000 1.272 153 L HN 0.733 nan 8.230 nan 0.000 0.421 154 T N 0.170 114.663 114.554 -0.102 0.000 2.867 154 T HA 0.650 5.000 4.350 -0.000 0.000 0.282 154 T C -0.336 174.349 174.700 -0.025 0.000 1.000 154 T CA -0.693 61.402 62.100 -0.009 0.000 1.042 154 T CB 1.457 70.399 68.868 0.122 0.000 0.973 154 T HN 0.208 nan 8.240 nan 0.000 0.465 155 I N 2.324 122.911 120.570 0.027 0.000 2.404 155 I HA 0.411 4.581 4.170 -0.000 0.000 0.293 155 I C 0.638 176.835 176.117 0.134 0.000 0.992 155 I CA -0.980 60.351 61.300 0.052 0.000 1.149 155 I CB 1.708 39.702 38.000 -0.010 0.000 1.315 155 I HN 0.834 nan 8.210 nan 0.000 0.446 156 R N 7.117 127.716 120.500 0.165 0.000 2.489 156 R HA 0.216 4.556 4.340 -0.000 0.000 0.287 156 R C -2.321 174.073 176.300 0.158 0.000 1.053 156 R CA -0.896 55.297 56.100 0.156 0.000 1.036 156 R CB 0.434 30.832 30.300 0.163 0.000 0.966 156 R HN 0.278 nan 8.270 nan 0.000 0.432 157 P HA 0.021 nan 4.420 nan 0.000 0.269 157 P C -0.597 176.729 177.300 0.043 0.000 1.215 157 P CA 0.168 63.312 63.100 0.073 0.000 0.780 157 P CB 0.835 32.556 31.700 0.035 0.000 0.898 158 S N -1.104 114.616 115.700 0.034 0.000 3.586 158 S HA -0.121 4.349 4.470 -0.000 0.000 0.309 158 S C 0.863 175.440 174.600 -0.038 0.000 1.195 158 S CA 0.864 59.061 58.200 -0.005 0.000 0.895 158 S CB -2.113 61.070 63.200 -0.030 0.000 0.983 158 S HN 0.361 nan 8.310 nan 0.000 0.563 159 V N -1.551 118.342 119.914 -0.035 0.000 2.806 159 V HA 0.318 4.438 4.120 -0.000 0.000 0.239 159 V C 0.639 176.521 176.094 -0.355 0.000 1.113 159 V CA 0.880 63.046 62.300 -0.223 0.000 1.137 159 V CB -0.007 31.636 31.823 -0.300 0.000 0.865 159 V HN 0.483 nan 8.190 nan 0.000 0.482 160 F N 1.473 121.429 119.950 0.010 0.000 2.394 160 F HA 0.594 5.121 4.527 -0.000 0.000 0.340 160 F C 0.645 176.447 175.800 0.003 0.000 1.105 160 F CA -0.556 57.449 58.000 0.009 0.000 1.124 160 F CB 0.551 39.556 39.000 0.009 0.000 1.145 160 F HN -0.051 nan 8.300 nan 0.000 0.505 161 K N 4.433 124.920 120.400 0.145 0.000 2.234 161 K HA 0.485 4.805 4.320 -0.000 0.000 0.282 161 K C -2.790 173.862 176.600 0.086 0.000 1.039 161 K CA -1.947 54.388 56.287 0.080 0.000 0.928 161 K CB -0.461 32.066 32.500 0.046 0.000 1.039 161 K HN 0.440 nan 8.250 nan 0.000 0.470 162 P HA 0.247 nan 4.420 nan 0.000 0.274 162 P C -0.627 176.695 177.300 0.036 0.000 1.231 162 P CA -0.638 62.489 63.100 0.045 0.000 0.790 162 P CB 0.528 32.247 31.700 0.032 0.000 0.951 163 L N 0.536 121.777 121.223 0.030 0.000 2.439 163 L HA 0.455 4.795 4.340 -0.000 0.000 0.259 163 L C 1.200 178.082 176.870 0.019 0.000 1.129 163 L CA -0.315 54.540 54.840 0.025 0.000 0.803 163 L CB -0.525 41.547 42.059 0.021 0.000 1.161 163 L HN 0.535 nan 8.230 nan 0.000 0.462 164 E N -0.349 119.861 120.200 0.016 0.000 2.202 164 E HA 0.661 5.011 4.350 -0.000 0.000 0.272 164 E C 0.175 176.782 176.600 0.012 0.000 0.951 164 E CA -0.299 56.110 56.400 0.014 0.000 0.813 164 E CB 1.531 31.239 29.700 0.012 0.000 1.151 164 E HN 1.106 nan 8.360 nan 0.000 0.398 165 G N -1.023 107.784 108.800 0.011 0.000 2.570 165 G HA2 0.488 4.448 3.960 -0.000 0.000 0.686 165 G HA3 0.488 4.448 3.960 -0.000 0.000 0.686 165 G C 0.267 175.173 174.900 0.011 0.000 1.257 165 G CA -0.154 44.952 45.100 0.010 0.000 0.846 165 G HN 1.831 nan 8.290 nan 0.000 0.627 166 A N -0.368 122.458 122.820 0.010 0.000 2.280 166 A HA 1.017 5.337 4.320 -0.000 0.000 0.268 166 A C 1.096 178.685 177.584 0.009 0.000 1.111 166 A CA 1.004 53.047 52.037 0.010 0.000 0.814 166 A CB 0.982 nan 19.000 nan 0.000 1.093 166 A HN 2.590 nan 8.150 nan 0.000 0.498 167 G N -1.755 107.050 108.800 0.008 0.000 2.727 167 G HA2 0.550 4.510 3.960 -0.000 0.000 0.289 167 G HA3 0.550 4.510 3.960 -0.000 0.000 0.289 167 G C -0.673 174.231 174.900 0.006 0.000 1.418 167 G CA 0.313 45.417 45.100 0.007 0.000 0.818 167 G HN 1.652 nan 8.290 nan 0.000 0.486 168 S N 0.765 116.467 115.700 0.005 0.000 2.317 168 S HA 0.512 4.981 4.470 -0.000 0.000 0.144 168 S C -2.513 172.089 174.600 0.004 0.000 1.660 168 S CA -0.860 57.343 58.200 0.004 0.000 1.273 168 S CB 1.128 64.330 63.200 0.004 0.000 1.330 168 S HN 0.568 nan 8.310 nan 0.000 0.395 169 P HA 0.276 nan 4.420 nan 0.000 0.272 169 P C -0.237 177.066 177.300 0.004 0.000 1.230 169 P CA -0.409 62.692 63.100 0.002 0.000 0.788 169 P CB 0.660 32.361 31.700 0.000 0.000 0.949 170 V N 2.105 122.022 119.914 0.006 0.000 2.479 170 V HA 0.036 4.156 4.120 -0.000 0.000 0.281 170 V C 0.603 176.704 176.094 0.011 0.000 1.031 170 V CA -0.153 62.153 62.300 0.010 0.000 1.038 170 V CB 0.723 32.555 31.823 0.015 0.000 0.981 170 V HN 0.227 nan 8.190 nan 0.000 0.478 171 V N 5.682 125.603 119.914 0.011 0.000 2.439 171 V HA 0.621 4.741 4.120 -0.000 0.000 0.282 171 V C 0.326 176.430 176.094 0.016 0.000 1.039 171 V CA -0.104 62.203 62.300 0.012 0.000 0.913 171 V CB 1.601 33.430 31.823 0.010 0.000 0.983 171 V HN 1.044 nan 8.190 nan 0.000 0.460 172 S N 4.030 119.743 115.700 0.021 0.000 2.632 172 S HA 0.632 5.102 4.470 -0.000 0.000 0.289 172 S C -1.033 173.579 174.600 0.020 0.000 1.115 172 S CA -1.034 57.180 58.200 0.023 0.000 0.889 172 S CB 2.180 65.402 63.200 0.038 0.000 1.116 172 S HN 0.627 nan 8.310 nan 0.000 0.486 173 N N 0.410 119.120 118.700 0.016 0.000 2.314 173 N HA 0.634 5.374 4.740 -0.000 0.000 0.294 173 N C -1.141 174.375 175.510 0.009 0.000 1.029 173 N CA -0.490 52.566 53.050 0.011 0.000 0.845 173 N CB 2.179 40.669 38.487 0.005 0.000 1.321 173 N HN 0.769 nan 8.380 nan 0.000 0.481 174 V N -1.134 118.783 119.914 0.006 0.000 3.007 174 V HA 0.566 4.686 4.120 -0.000 0.000 0.311 174 V C -0.808 175.282 176.094 -0.008 0.000 1.120 174 V CA -0.994 61.306 62.300 0.000 0.000 0.980 174 V CB 2.387 34.213 31.823 0.006 0.000 1.033 174 V HN 0.362 nan 8.190 nan 0.000 0.429 175 D N 2.148 122.542 120.400 -0.011 0.000 2.255 175 D HA 0.669 5.309 4.640 -0.000 0.000 0.249 175 D C 0.507 176.794 176.300 -0.023 0.000 1.078 175 D CA 0.395 54.386 54.000 -0.015 0.000 0.896 175 D CB 1.880 42.672 40.800 -0.013 0.000 1.194 175 D HN 1.131 nan 8.370 nan 0.000 0.429 176 A N 2.863 125.664 122.820 -0.031 0.000 2.466 176 A HA 0.375 4.695 4.320 -0.000 0.000 0.238 176 A C -2.052 175.513 177.584 -0.030 0.000 1.074 176 A CA -0.808 51.204 52.037 -0.042 0.000 0.774 176 A CB -0.484 18.483 19.000 -0.056 0.000 1.015 176 A HN 0.361 nan 8.150 nan 0.000 0.498 177 P HA 0.088 nan 4.420 nan 0.000 0.266 177 P C -0.349 176.938 177.300 -0.022 0.000 1.195 177 P CA 0.180 63.267 63.100 -0.021 0.000 0.768 177 P CB 0.416 32.106 31.700 -0.018 0.000 0.838 178 S N 1.465 117.155 115.700 -0.017 0.000 2.686 178 S HA 0.238 4.708 4.470 -0.000 0.000 0.324 178 S C 0.248 174.837 174.600 -0.017 0.000 1.172 178 S CA -0.484 57.706 58.200 -0.017 0.000 1.127 178 S CB -0.957 62.235 63.200 -0.014 0.000 1.338 178 S HN 0.354 nan 8.310 nan 0.000 0.547 179 V N 1.065 120.966 119.914 -0.021 0.000 2.384 179 V HA 0.845 4.965 4.120 -0.000 0.000 0.287 179 V C -0.095 175.985 176.094 -0.023 0.000 1.020 179 V CA -0.968 61.319 62.300 -0.022 0.000 0.850 179 V CB 0.815 32.623 31.823 -0.025 0.000 0.987 179 V HN 0.640 nan 8.190 nan 0.000 0.436 180 Q N 3.106 122.894 119.800 -0.021 0.000 2.296 180 Q HA 0.566 4.906 4.340 -0.000 0.000 0.263 180 Q C 0.460 176.443 176.000 -0.027 0.000 1.026 180 Q CA 0.506 56.295 55.803 -0.022 0.000 0.912 180 Q CB 0.867 29.594 28.738 -0.018 0.000 1.198 180 Q HN 1.541 nan 8.270 nan 0.000 0.407 181 S N 1.328 117.007 115.700 -0.035 0.000 2.585 181 S HA 0.255 4.725 4.470 -0.000 0.000 0.273 181 S C 0.613 175.190 174.600 -0.038 0.000 1.339 181 S CA -0.274 57.899 58.200 -0.045 0.000 1.028 181 S CB 0.499 63.661 63.200 -0.063 0.000 0.906 181 S HN 0.744 nan 8.310 nan 0.000 0.528 182 R N 1.333 121.811 120.500 -0.038 0.000 2.359 182 R HA 0.192 4.532 4.340 -0.000 0.000 0.231 182 R C 0.052 176.333 176.300 -0.032 0.000 0.913 182 R CA 0.016 56.099 56.100 -0.029 0.000 1.075 182 R CB 0.230 30.518 30.300 -0.020 0.000 1.087 182 R HN 0.660 nan 8.270 nan 0.000 0.515 183 S N -0.700 114.973 115.700 -0.045 0.000 2.618 183 S HA 0.477 4.947 4.470 -0.000 0.000 0.277 183 S C -1.209 173.357 174.600 -0.055 0.000 1.138 183 S CA -1.010 57.162 58.200 -0.047 0.000 0.844 183 S CB 2.532 65.703 63.200 -0.048 0.000 1.127 183 S HN -0.028 nan 8.310 nan 0.000 0.474 184 Q N 1.126 120.895 119.800 -0.051 0.000 2.323 184 Q HA 0.505 4.845 4.340 -0.000 0.000 0.271 184 Q C -1.673 174.287 176.000 -0.066 0.000 1.048 184 Q CA -0.351 55.419 55.803 -0.056 0.000 0.792 184 Q CB 1.391 30.103 28.738 -0.043 0.000 1.280 184 Q HN 0.722 nan 8.270 nan 0.000 0.441 185 N N 3.471 122.122 118.700 -0.081 0.000 2.513 185 N HA 0.206 4.946 4.740 -0.000 0.000 0.268 185 N C -0.380 175.058 175.510 -0.121 0.000 1.180 185 N CA 0.004 52.986 53.050 -0.113 0.000 0.948 185 N CB 0.789 39.195 38.487 -0.135 0.000 1.083 185 N HN 0.518 nan 8.380 nan 0.000 0.455 186 K N 0.719 121.034 120.400 -0.142 0.000 1.932 186 K HA 0.362 4.682 4.320 -0.000 0.000 0.262 186 K C -0.347 176.144 176.600 -0.182 0.000 0.987 186 K CA -0.493 55.720 56.287 -0.123 0.000 1.217 186 K CB -0.147 32.307 32.500 -0.076 0.000 2.659 186 K HN 0.334 nan 8.250 nan 0.000 0.982 187 D N 0.770 121.097 120.400 -0.122 0.000 2.399 187 D HA 0.108 4.748 4.640 -0.000 0.000 0.241 187 D C -0.166 176.038 176.300 -0.160 0.000 1.133 187 D CA 0.362 54.297 54.000 -0.108 0.000 0.890 187 D CB 0.127 40.913 40.800 -0.022 0.000 1.201 187 D HN 0.128 nan 8.370 nan 0.000 0.432 188 Y N -0.154 120.157 120.300 0.019 0.000 2.326 188 Y HA 0.332 4.882 4.550 -0.000 0.000 0.333 188 Y C 0.589 176.497 175.900 0.013 0.000 1.240 188 Y CA -0.254 57.856 58.100 0.017 0.000 1.365 188 Y CB 0.880 39.352 38.460 0.021 0.000 1.289 188 Y HN -0.053 nan 8.280 nan 0.000 0.548 189 V N 1.981 122.012 119.914 0.196 0.000 2.733 189 V HA 0.255 4.375 4.120 -0.000 0.000 0.306 189 V C -1.063 175.080 176.094 0.081 0.000 1.084 189 V CA -1.040 61.322 62.300 0.104 0.000 0.905 189 V CB 1.932 33.794 31.823 0.066 0.000 1.010 189 V HN 0.650 nan 8.190 nan 0.000 0.424 190 E N 2.670 122.904 120.200 0.057 0.000 2.113 190 E HA 0.575 4.925 4.350 -0.000 0.000 0.273 190 E C -0.736 175.882 176.600 0.030 0.000 0.924 190 E CA -0.270 56.152 56.400 0.036 0.000 0.764 190 E CB 1.802 31.519 29.700 0.028 0.000 1.104 190 E HN 0.477 nan 8.360 nan 0.000 0.406 191 V N 3.556 123.485 119.914 0.025 0.000 3.051 191 V HA 0.411 4.531 4.120 -0.000 0.000 0.306 191 V C 1.058 177.164 176.094 0.020 0.000 1.083 191 V CA 0.528 62.841 62.300 0.022 0.000 1.104 191 V CB 1.483 33.317 31.823 0.019 0.000 1.027 191 V HN 0.831 nan 8.190 nan 0.000 0.483 197 I N -0.796 119.783 120.570 0.016 0.000 3.873 197 I HA 0.462 4.632 4.170 -0.000 0.000 0.284 197 I C 0.313 176.438 176.117 0.014 0.000 1.186 197 I CA 0.819 62.128 61.300 0.014 0.000 1.362 197 I CB 0.038 38.047 38.000 0.014 0.000 1.432 197 I HN 0.543 nan 8.210 nan 0.000 0.454 198 D N -0.420 119.988 120.400 0.015 0.000 2.374 198 D HA 0.713 5.353 4.640 -0.000 0.000 0.239 198 D C -1.194 175.117 176.300 0.018 0.000 0.991 198 D CA -0.182 53.828 54.000 0.016 0.000 0.960 198 D CB 2.817 43.626 40.800 0.014 0.000 1.284 198 D HN 0.347 nan 8.370 nan 0.000 0.512 199 I N 1.151 121.734 120.570 0.021 0.000 2.382 199 I HA 0.058 4.228 4.170 -0.000 0.000 0.285 199 I C 1.114 177.249 176.117 0.030 0.000 1.007 199 I CA -0.319 60.994 61.300 0.023 0.000 1.142 199 I CB 1.524 39.536 38.000 0.020 0.000 1.289 199 I HN 0.375 nan 8.210 nan 0.000 0.453 200 T N -0.185 114.390 114.554 0.035 0.000 3.496 200 T HA -0.013 4.337 4.350 -0.000 0.000 0.253 200 T C 0.789 175.527 174.700 0.063 0.000 1.134 200 T CA -0.208 61.922 62.100 0.049 0.000 0.993 200 T CB -1.098 67.802 68.868 0.053 0.000 1.018 200 T HN 0.547 nan 8.240 nan 0.000 0.571 201 T N 1.878 116.463 114.554 0.051 0.000 4.508 201 T HA 0.418 4.768 4.350 -0.000 0.000 0.232 201 T C 0.222 174.958 174.700 0.059 0.000 1.027 201 T CA -0.446 61.688 62.100 0.057 0.000 0.999 201 T CB -0.542 68.349 68.868 0.039 0.000 1.402 201 T HN 0.252 nan 8.240 nan 0.000 1.003 202 V N 0.707 120.665 119.914 0.073 0.000 3.204 202 V HA 0.349 4.469 4.120 -0.000 0.000 0.316 202 V C 0.529 176.684 176.094 0.102 0.000 1.160 202 V CA -0.708 61.638 62.300 0.076 0.000 1.044 202 V CB 2.314 34.175 31.823 0.064 0.000 1.136 202 V HN 0.331 nan 8.190 nan 0.000 0.455 203 D N -0.294 120.177 120.400 0.118 0.000 2.324 203 D HA 0.184 4.824 4.640 -0.000 0.000 0.212 203 D C -0.203 176.231 176.300 0.223 0.000 0.984 203 D CA 1.014 55.098 54.000 0.139 0.000 0.885 203 D CB 0.499 41.371 40.800 0.120 0.000 0.996 203 D HN 0.333 nan 8.370 nan 0.000 0.505 204 F N 0.902 120.871 119.950 0.033 0.000 2.562 204 F HA 0.485 5.012 4.527 -0.000 0.000 0.319 204 F C -1.599 174.203 175.800 0.002 0.000 1.154 204 F CA -0.954 57.058 58.000 0.021 0.000 0.931 204 F CB 1.204 40.212 39.000 0.013 0.000 1.198 204 F HN -0.348 nan 8.300 nan 0.000 0.444 205 I N 6.835 127.503 120.570 0.163 0.000 2.498 205 I HA 0.386 4.556 4.170 -0.000 0.000 0.290 205 I C -0.883 175.045 176.117 -0.315 0.000 1.032 205 I CA -0.739 60.467 61.300 -0.157 0.000 1.073 205 I CB 2.455 40.398 38.000 -0.096 0.000 1.251 205 I HN 0.598 nan 8.210 nan 0.000 0.426 206 M N 4.694 124.068 119.600 -0.377 0.000 2.227 206 M HA 0.371 4.851 4.480 -0.000 0.000 0.335 206 M C -0.478 175.640 176.300 -0.304 0.000 1.053 206 M CA -0.225 54.889 55.300 -0.310 0.000 0.973 206 M CB 1.971 34.438 32.600 -0.222 0.000 1.623 206 M HN 0.481 nan 8.290 nan 0.000 0.434 207 S N 4.489 119.966 115.700 -0.373 0.000 2.502 207 S HA 0.785 5.255 4.470 -0.000 0.000 0.304 207 S C -0.795 173.676 174.600 -0.214 0.000 1.097 207 S CA -0.852 57.182 58.200 -0.277 0.000 1.045 207 S CB 0.780 63.788 63.200 -0.319 0.000 1.019 207 S HN 0.636 nan 8.310 nan 0.000 0.481 208 I N 2.091 122.550 120.570 -0.185 0.000 2.525 208 I HA 0.955 5.125 4.170 -0.000 0.000 0.301 208 I C 0.504 176.509 176.117 -0.188 0.000 0.992 208 I CA -0.813 60.325 61.300 -0.270 0.000 1.162 208 I CB 1.557 39.338 38.000 -0.364 0.000 1.332 208 I HN 0.637 nan 8.210 nan 0.000 0.458 209 G N 3.662 112.330 108.800 -0.220 0.000 3.075 209 G HA2 0.337 4.297 3.960 -0.000 0.000 0.253 209 G HA3 0.337 4.297 3.960 -0.000 0.000 0.253 209 G C 0.245 175.075 174.900 -0.116 0.000 1.353 209 G CA -0.944 44.054 45.100 -0.171 0.000 1.051 209 G HN 0.770 nan 8.290 nan 0.000 0.553 210 R N -0.792 119.650 120.500 -0.098 0.000 2.200 210 R HA -0.080 4.260 4.340 -0.000 0.000 0.234 210 R C 2.367 178.672 176.300 0.009 0.000 1.127 210 R CA 1.582 57.657 56.100 -0.042 0.000 0.989 210 R CB -0.673 29.593 30.300 -0.057 0.000 0.869 210 R HN 0.563 nan 8.270 nan 0.000 0.459 211 G N 1.504 110.276 108.800 -0.047 0.000 2.479 211 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 211 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 211 G C 1.365 176.283 174.900 0.030 0.000 1.115 211 G CA 0.966 46.048 45.100 -0.030 0.000 0.757 211 G HN 0.570 nan 8.290 nan 0.000 0.560 212 I N -2.470 118.110 120.570 0.018 0.000 2.756 212 I HA 0.257 4.427 4.170 -0.000 0.000 0.262 212 I C 1.989 178.370 176.117 0.441 0.000 1.225 212 I CA 1.173 62.595 61.300 0.203 0.000 1.472 212 I CB -0.017 38.010 38.000 0.046 0.000 1.094 212 I HN 0.273 nan 8.210 nan 0.000 0.454 213 G N 0.878 109.876 108.800 0.331 0.000 3.206 213 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 213 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 213 G C -0.022 175.049 174.900 0.286 0.000 1.350 213 G CA 0.358 45.629 45.100 0.284 0.000 0.836 213 G HN 0.584 nan 8.290 nan 0.000 0.548 214 E N -0.547 119.738 120.200 0.142 0.000 2.390 214 E HA 0.572 4.922 4.350 -0.000 0.000 0.277 214 E C 0.297 176.492 176.600 -0.674 0.000 0.939 214 E CA -0.194 56.100 56.400 -0.178 0.000 0.769 214 E CB 1.988 31.614 29.700 -0.125 0.000 1.251 214 E HN 0.261 nan 8.360 nan 0.000 0.450 215 E N 0.595 119.972 120.200 -1.372 0.000 2.160 215 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 215 E C 1.057 177.325 176.600 -0.552 0.000 0.991 215 E CA 1.906 57.461 56.400 -1.410 0.000 0.810 215 E CB 0.093 28.856 29.700 -1.562 0.000 0.742 215 E HN 0.690 nan 8.360 nan 0.000 0.466 216 T N -0.996 113.338 114.554 -0.366 0.000 3.051 216 T HA -0.026 4.324 4.350 -0.000 0.000 0.269 216 T C 1.262 175.901 174.700 -0.101 0.000 1.127 216 T CA 0.647 62.632 62.100 -0.191 0.000 1.107 216 T CB -0.135 68.643 68.868 -0.151 0.000 0.898 216 T HN 0.048 nan 8.240 nan 0.000 0.517 217 N N 0.751 119.415 118.700 -0.061 0.000 2.412 217 N HA 0.137 4.877 4.740 -0.000 0.000 0.184 217 N C 1.628 177.300 175.510 0.269 0.000 1.101 217 N CA 0.097 53.225 53.050 0.130 0.000 0.881 217 N CB -0.044 38.600 38.487 0.263 0.000 0.969 217 N HN 0.293 nan 8.380 nan 0.000 0.459 218 V N 0.920 120.913 119.914 0.131 0.000 2.358 218 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 218 V C 2.396 178.606 176.094 0.193 0.000 1.047 218 V CA 1.507 63.925 62.300 0.195 0.000 1.035 218 V CB -0.347 31.535 31.823 0.099 0.000 0.658 218 V HN 0.221 nan 8.190 nan 0.000 0.452 219 E N 1.129 121.380 120.200 0.085 0.000 2.085 219 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 219 E C 2.320 178.930 176.600 0.017 0.000 0.994 219 E CA 1.980 58.403 56.400 0.039 0.000 0.801 219 E CB -0.386 29.312 29.700 -0.003 0.000 0.743 219 E HN 0.807 nan 8.360 nan 0.000 0.453 220 Q N -0.918 118.873 119.800 -0.015 0.000 2.170 220 Q HA -0.162 4.178 4.340 -0.000 0.000 0.203 220 Q C 1.897 177.721 176.000 -0.293 0.000 0.976 220 Q CA 1.418 57.120 55.803 -0.168 0.000 0.858 220 Q CB -0.530 28.062 28.738 -0.243 0.000 0.907 220 Q HN 0.365 nan 8.270 nan 0.000 0.433 221 F N 1.177 121.138 119.950 0.019 0.000 2.293 221 F HA 0.087 4.614 4.527 -0.000 0.000 0.297 221 F C 2.690 178.472 175.800 -0.030 0.000 1.089 221 F CA 0.863 58.858 58.000 -0.008 0.000 1.377 221 F CB -0.125 38.871 39.000 -0.006 0.000 1.051 221 F HN -0.004 nan 8.300 nan 0.000 0.511 222 R N 0.770 121.343 120.500 0.122 0.000 2.115 222 R HA -0.137 4.203 4.340 -0.000 0.000 0.230 222 R C 1.821 178.122 176.300 0.001 0.000 1.111 222 R CA 1.557 57.687 56.100 0.051 0.000 0.976 222 R CB -0.143 30.183 30.300 0.045 0.000 0.870 222 R HN 0.332 nan 8.270 nan 0.000 0.445 223 E N 0.116 120.303 120.200 -0.022 0.000 2.158 223 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 223 E C 1.855 178.420 176.600 -0.059 0.000 0.982 223 E CA 0.615 56.989 56.400 -0.044 0.000 0.823 223 E CB -0.001 29.665 29.700 -0.056 0.000 0.766 223 E HN 0.166 nan 8.360 nan 0.000 0.468 224 L N 1.086 122.261 121.223 -0.081 0.000 2.027 224 L HA -0.091 4.249 4.340 -0.000 0.000 0.206 224 L C 2.189 179.022 176.870 -0.061 0.000 1.074 224 L CA 1.931 56.724 54.840 -0.078 0.000 0.745 224 L CB -0.528 41.466 42.059 -0.108 0.000 0.898 224 L HN 0.024 nan 8.230 nan 0.000 0.433 225 A N -0.790 121.993 122.820 -0.062 0.000 1.873 225 A HA -0.211 4.109 4.320 -0.000 0.000 0.215 225 A C 1.965 179.482 177.584 -0.111 0.000 1.186 225 A CA 1.654 53.615 52.037 -0.127 0.000 0.616 225 A CB -0.992 17.937 19.000 -0.118 0.000 0.823 225 A HN 0.498 nan 8.150 nan 0.000 0.442 226 D N -0.401 119.960 120.400 -0.064 0.000 2.204 226 D HA -0.205 4.435 4.640 -0.000 0.000 0.189 226 D C 2.194 178.474 176.300 -0.032 0.000 1.006 226 D CA 2.658 56.633 54.000 -0.042 0.000 0.855 226 D CB -0.472 40.311 40.800 -0.029 0.000 0.946 226 D HN 0.624 nan 8.370 nan 0.000 0.448 227 E N -0.071 120.112 120.200 -0.029 0.000 2.216 227 E HA 0.196 4.546 4.350 -0.000 0.000 0.192 227 E C 1.977 178.582 176.600 0.009 0.000 0.988 227 E CA 1.254 57.648 56.400 -0.011 0.000 0.834 227 E CB -0.655 29.035 29.700 -0.015 0.000 0.772 227 E HN 0.374 nan 8.360 nan 0.000 0.479 228 A N -0.722 122.097 122.820 -0.001 0.000 2.067 228 A HA 0.437 4.757 4.320 -0.000 0.000 0.217 228 A C 2.389 180.041 177.584 0.114 0.000 1.156 228 A CA 1.438 53.513 52.037 0.063 0.000 0.683 228 A CB -0.306 18.710 19.000 0.027 0.000 0.808 228 A HN 1.550 nan 8.150 nan 0.000 0.455 229 G N -2.164 106.645 108.800 0.014 0.000 2.136 229 G HA2 0.126 4.086 3.960 -0.000 0.000 0.242 229 G HA3 0.126 4.086 3.960 -0.000 0.000 0.242 229 G C 0.329 175.186 174.900 -0.071 0.000 0.989 229 G CA 0.428 45.554 45.100 0.043 0.000 0.682 229 G HN 1.517 nan 8.290 nan 0.000 0.522 230 A N -0.497 122.077 122.820 -0.409 0.000 2.264 230 A HA 0.857 5.177 4.320 -0.000 0.000 0.304 230 A C 0.546 177.936 177.584 -0.324 0.000 1.100 230 A CA 0.523 52.118 52.037 -0.737 0.000 0.839 230 A CB 0.856 19.069 19.000 -1.312 0.000 1.121 230 A HN 0.678 nan 8.150 nan 0.000 0.496 231 T N 1.424 115.831 114.554 -0.245 0.000 2.837 231 T HA 0.403 4.753 4.350 -0.000 0.000 0.285 231 T C -0.287 174.326 174.700 -0.144 0.000 0.984 231 T CA -0.092 61.931 62.100 -0.128 0.000 1.049 231 T CB 0.661 69.496 68.868 -0.055 0.000 0.947 231 T HN 0.465 nan 8.240 nan 0.000 0.472 232 L N 4.395 125.563 121.223 -0.092 0.000 2.315 232 L HA 0.418 4.758 4.340 -0.000 0.000 0.283 232 L C -0.487 176.359 176.870 -0.040 0.000 1.089 232 L CA 0.071 54.870 54.840 -0.068 0.000 0.833 232 L CB -0.664 41.383 42.059 -0.020 0.000 1.170 232 L HN 0.805 nan 8.230 nan 0.000 0.442 233 C N 2.632 121.898 119.300 -0.056 0.000 2.967 233 C HA 0.896 5.356 4.460 -0.000 0.000 0.372 233 C C -0.086 174.904 174.990 -0.001 0.000 1.455 233 C CA -0.820 58.193 59.018 -0.009 0.000 1.638 233 C CB 1.377 29.127 27.740 0.017 0.000 2.096 233 C HN 1.050 nan 8.230 nan 0.000 0.466 234 C N -0.147 119.188 119.300 0.058 0.000 3.318 234 C HA 0.863 5.323 4.460 -0.000 0.000 0.322 234 C C -0.039 175.047 174.990 0.160 0.000 1.398 234 C CA -0.557 58.495 59.018 0.058 0.000 1.339 234 C CB 0.680 28.434 27.740 0.024 0.000 1.668 234 C HN 1.083 nan 8.230 nan 0.000 0.462 235 S N 0.677 116.434 115.700 0.095 0.000 2.655 235 S HA 0.384 4.854 4.470 -0.000 0.000 0.265 235 S C 1.067 175.694 174.600 0.045 0.000 1.240 235 S CA -0.177 58.097 58.200 0.123 0.000 0.986 235 S CB 0.662 63.785 63.200 -0.128 0.000 0.985 235 S HN 1.090 nan 8.310 nan 0.000 0.562 236 R N 0.861 121.391 120.500 0.051 0.000 2.103 236 R HA -0.057 4.283 4.340 -0.000 0.000 0.242 236 R C -0.929 175.322 176.300 -0.082 0.000 1.142 236 R CA 1.751 57.846 56.100 -0.010 0.000 0.960 236 R CB -1.686 28.612 30.300 -0.003 0.000 0.858 236 R HN 0.566 nan 8.270 nan 0.000 0.439 237 P HA -0.143 nan 4.420 nan 0.000 0.218 237 P C 1.151 178.258 177.300 -0.322 0.000 1.149 237 P CA 1.022 64.003 63.100 -0.200 0.000 0.817 237 P CB -0.123 31.464 31.700 -0.188 0.000 0.785 238 I N -0.310 120.110 120.570 -0.250 0.000 2.252 238 I HA -0.150 4.020 4.170 -0.000 0.000 0.245 238 I C 2.218 178.197 176.117 -0.231 0.000 1.102 238 I CA 1.501 62.639 61.300 -0.270 0.000 1.385 238 I CB -1.840 36.130 38.000 -0.051 0.000 1.064 238 I HN -0.068 nan 8.210 nan 0.000 0.414 239 A N 0.272 123.014 122.820 -0.131 0.000 1.930 239 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 239 A C 1.965 179.482 177.584 -0.112 0.000 1.176 239 A CA 1.162 53.154 52.037 -0.075 0.000 0.632 239 A CB -0.462 18.521 19.000 -0.029 0.000 0.819 239 A HN 0.274 nan 8.150 nan 0.000 0.445 240 D N 0.517 120.829 120.400 -0.146 0.000 2.149 240 D HA -0.101 4.539 4.640 -0.000 0.000 0.198 240 D C 1.990 178.172 176.300 -0.197 0.000 0.990 240 D CA 1.585 55.500 54.000 -0.142 0.000 0.839 240 D CB -0.274 40.443 40.800 -0.138 0.000 0.948 240 D HN 0.425 nan 8.370 nan 0.000 0.460 241 A N -0.596 121.995 122.820 -0.382 0.000 2.206 241 A HA 0.336 4.656 4.320 -0.000 0.000 0.211 241 A C 1.862 179.305 177.584 -0.233 0.000 1.158 241 A CA 1.350 53.084 52.037 -0.505 0.000 0.761 241 A CB -0.242 17.967 19.000 -1.319 0.000 0.801 241 A HN 0.288 nan 8.150 nan 0.000 0.473 242 G N -2.638 106.097 108.800 -0.107 0.000 2.159 242 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.256 242 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.256 242 G C 0.595 175.645 174.900 0.250 0.000 0.977 242 G CA 0.540 45.688 45.100 0.081 0.000 0.652 242 G HN 0.470 nan 8.290 nan 0.000 0.531 243 W N -0.154 121.153 121.300 0.012 0.000 2.467 243 W HA 0.531 5.191 4.660 -0.000 0.000 0.275 243 W C 1.377 177.904 176.519 0.014 0.000 1.239 243 W CA 0.474 57.827 57.345 0.014 0.000 1.266 243 W CB -0.411 29.058 29.460 0.015 0.000 1.112 243 W HN 0.269 nan 8.180 nan 0.000 0.576 244 L N 0.123 121.470 121.223 0.208 0.000 2.424 244 L HA 0.372 4.712 4.340 -0.000 0.000 0.258 244 L C -2.178 174.738 176.870 0.077 0.000 0.995 244 L CA -2.188 52.725 54.840 0.122 0.000 0.821 244 L CB 2.445 44.564 42.059 0.100 0.000 1.383 244 L HN -0.503 nan 8.230 nan 0.000 0.410 245 P HA 0.117 nan 4.420 nan 0.000 0.271 245 P C -0.161 177.157 177.300 0.029 0.000 1.218 245 P CA -0.433 62.692 63.100 0.041 0.000 0.780 245 P CB 0.755 32.477 31.700 0.036 0.000 0.901 246 K N 1.206 121.618 120.400 0.020 0.000 2.218 246 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 246 K C 1.826 178.435 176.600 0.015 0.000 1.046 246 K CA 1.836 58.130 56.287 0.012 0.000 0.933 246 K CB -0.783 31.722 32.500 0.007 0.000 0.728 246 K HN 0.628 nan 8.250 nan 0.000 0.454 247 S N 0.567 116.278 115.700 0.018 0.000 2.465 247 S HA -0.080 4.390 4.470 -0.000 0.000 0.241 247 S C 1.568 176.181 174.600 0.022 0.000 1.000 247 S CA 0.694 58.905 58.200 0.018 0.000 0.964 247 S CB -0.003 63.208 63.200 0.018 0.000 0.763 247 S HN 0.150 nan 8.310 nan 0.000 0.512 248 R N 0.850 121.366 120.500 0.027 0.000 2.362 248 R HA 0.308 4.648 4.340 -0.000 0.000 0.227 248 R C 0.580 176.905 176.300 0.042 0.000 0.905 248 R CA -0.037 56.082 56.100 0.032 0.000 1.067 248 R CB -0.463 29.855 30.300 0.031 0.000 1.078 248 R HN 0.651 nan 8.270 nan 0.000 0.516 249 Q N 1.475 121.296 119.800 0.035 0.000 2.297 249 Q HA 0.153 4.493 4.340 -0.000 0.000 0.267 249 Q C -0.829 175.191 176.000 0.032 0.000 1.006 249 Q CA 0.012 55.840 55.803 0.041 0.000 0.896 249 Q CB 0.955 29.706 28.738 0.022 0.000 1.186 249 Q HN -0.161 nan 8.270 nan 0.000 0.392 250 V N 4.164 124.105 119.914 0.045 0.000 2.481 250 V HA 0.810 4.930 4.120 -0.000 0.000 0.286 250 V C 0.659 176.631 176.094 -0.203 0.000 1.042 250 V CA 0.597 62.858 62.300 -0.064 0.000 0.928 250 V CB 0.861 32.656 31.823 -0.047 0.000 0.986 250 V HN 1.066 nan 8.190 nan 0.000 0.462 251 G N 3.377 112.062 108.800 -0.192 0.000 2.334 251 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.315 251 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.315 251 G C 0.180 175.025 174.900 -0.091 0.000 1.284 251 G CA 0.187 45.179 45.100 -0.180 0.000 0.985 251 G HN 0.591 nan 8.290 nan 0.000 0.504 252 Q N -0.440 119.319 119.800 -0.069 0.000 2.096 252 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 252 Q C 2.327 178.299 176.000 -0.047 0.000 0.982 252 Q CA 2.905 58.676 55.803 -0.053 0.000 0.850 252 Q CB -0.254 28.461 28.738 -0.039 0.000 0.901 252 Q HN 1.036 nan 8.270 nan 0.000 0.422 253 S N -1.756 113.922 115.700 -0.038 0.000 2.572 253 S HA 0.347 4.817 4.470 -0.000 0.000 0.228 253 S C 0.531 175.115 174.600 -0.026 0.000 0.963 253 S CA -0.234 57.947 58.200 -0.032 0.000 0.939 253 S CB 1.164 64.348 63.200 -0.027 0.000 0.804 253 S HN 0.417 nan 8.310 nan 0.000 0.480 254 G N 1.318 110.100 108.800 -0.029 0.000 3.247 254 G HA2 0.582 4.542 3.960 -0.000 0.000 0.163 254 G HA3 0.582 4.542 3.960 -0.000 0.000 0.163 254 G C -0.988 173.895 174.900 -0.027 0.000 1.206 254 G CA -0.702 44.385 45.100 -0.021 0.000 0.918 254 G HN 0.188 nan 8.290 nan 0.000 0.625 255 K N 0.037 120.424 120.400 -0.022 0.000 2.156 255 K HA 0.602 4.922 4.320 -0.000 0.000 0.250 255 K C -0.710 175.873 176.600 -0.028 0.000 0.955 255 K CA -0.763 55.513 56.287 -0.018 0.000 0.855 255 K CB 2.108 34.611 32.500 0.005 0.000 1.101 255 K HN 0.145 nan 8.250 nan 0.000 0.434 256 V N 2.156 122.054 119.914 -0.027 0.000 2.432 256 V HA 0.108 4.228 4.120 -0.000 0.000 0.275 256 V C 0.496 176.614 176.094 0.039 0.000 1.043 256 V CA -0.925 61.364 62.300 -0.018 0.000 0.925 256 V CB 1.230 33.002 31.823 -0.085 0.000 0.985 256 V HN 0.535 nan 8.190 nan 0.000 0.466 257 V N 2.731 122.727 119.914 0.135 0.000 2.008 257 V HA 0.366 4.486 4.120 -0.000 0.000 0.262 257 V C 1.427 177.696 176.094 0.293 0.000 1.580 257 V CA 0.511 62.914 62.300 0.172 0.000 1.515 257 V CB -0.286 31.639 31.823 0.170 0.000 1.474 257 V HN 0.835 nan 8.190 nan 0.000 0.504 258 G N 2.935 111.829 108.800 0.157 0.000 2.462 258 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.220 258 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.220 258 G C 1.304 176.299 174.900 0.159 0.000 1.121 258 G CA 1.064 46.225 45.100 0.103 0.000 0.758 258 G HN 0.718 nan 8.290 nan 0.000 0.559 259 S N -1.182 114.598 115.700 0.133 0.000 2.575 259 S HA 0.097 4.567 4.470 -0.000 0.000 0.215 259 S C 0.944 175.613 174.600 0.114 0.000 0.966 259 S CA -0.480 57.784 58.200 0.107 0.000 0.911 259 S CB 0.030 63.276 63.200 0.078 0.000 0.780 259 S HN 0.404 nan 8.310 nan 0.000 0.514 260 C N 3.196 122.578 119.300 0.136 0.000 2.585 260 C HA 0.601 5.061 4.460 -0.000 0.000 0.406 260 C C 1.472 176.504 174.990 0.070 0.000 1.312 260 C CA 0.404 59.493 59.018 0.119 0.000 1.924 260 C CB -0.090 27.744 27.740 0.157 0.000 2.578 260 C HN 0.573 nan 8.230 nan 0.000 0.580 261 K N 3.594 124.041 120.400 0.077 0.000 2.370 261 K HA 0.407 4.727 4.320 -0.000 0.000 0.194 261 K C -0.020 176.604 176.600 0.040 0.000 1.070 261 K CA 0.549 56.859 56.287 0.039 0.000 0.998 261 K CB 0.176 32.688 32.500 0.020 0.000 0.911 261 K HN 0.688 nan 8.250 nan 0.000 0.533 262 L N 0.187 121.466 121.223 0.092 0.000 2.476 262 L HA 0.575 4.915 4.340 -0.000 0.000 0.269 262 L C -1.798 175.247 176.870 0.292 0.000 0.965 262 L CA -1.364 53.543 54.840 0.112 0.000 0.845 262 L CB 1.733 43.729 42.059 -0.105 0.000 1.259 262 L HN 0.323 nan 8.230 nan 0.000 0.403 263 Y N 4.935 125.306 120.300 0.119 0.000 2.338 263 Y HA 0.717 5.267 4.550 -0.000 0.000 0.333 263 Y C -1.262 174.707 175.900 0.116 0.000 0.968 263 Y CA -0.810 57.359 58.100 0.115 0.000 1.123 263 Y CB 1.788 40.266 38.460 0.031 0.000 1.165 263 Y HN 0.340 nan 8.280 nan 0.000 0.452 264 V N 6.347 126.222 119.914 -0.065 0.000 2.311 264 V HA 0.612 4.732 4.120 -0.000 0.000 0.275 264 V C -0.081 175.931 176.094 -0.137 0.000 1.022 264 V CA -0.608 61.694 62.300 0.004 0.000 0.830 264 V CB 0.847 32.711 31.823 0.068 0.000 1.012 264 V HN 0.895 nan 8.190 nan 0.000 0.452 265 A N 7.162 129.989 122.820 0.012 0.000 2.260 265 A HA 0.805 5.125 4.320 -0.000 0.000 0.312 265 A C -0.195 177.338 177.584 -0.085 0.000 1.321 265 A CA -0.349 51.687 52.037 -0.003 0.000 0.928 265 A CB 0.185 19.285 19.000 0.166 0.000 1.158 265 A HN 0.814 nan 8.150 nan 0.000 0.542 266 M N 2.668 122.177 119.600 -0.153 0.000 2.072 266 M HA 0.451 4.931 4.480 -0.000 0.000 0.331 266 M C 0.929 177.074 176.300 -0.258 0.000 1.004 266 M CA 0.193 55.379 55.300 -0.191 0.000 0.952 266 M CB 1.632 34.104 32.600 -0.213 0.000 1.511 266 M HN 1.191 nan 8.290 nan 0.000 0.422 267 G N 3.674 112.345 108.800 -0.215 0.000 2.246 267 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.273 267 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.273 267 G C -0.425 174.359 174.900 -0.194 0.000 1.055 267 G CA -0.116 44.865 45.100 -0.199 0.000 0.851 267 G HN 0.690 nan 8.290 nan 0.000 0.500 268 I N 0.762 121.203 120.570 -0.215 0.000 2.418 268 I HA 0.276 4.446 4.170 -0.000 0.000 0.287 268 I C 1.565 177.537 176.117 -0.241 0.000 1.008 268 I CA -0.182 60.961 61.300 -0.260 0.000 1.104 268 I CB 1.804 39.599 38.000 -0.342 0.000 1.264 268 I HN 0.213 nan 8.210 nan 0.000 0.438 269 S N 3.704 119.286 115.700 -0.195 0.000 2.428 269 S HA 0.023 4.493 4.470 -0.000 0.000 0.230 269 S C 1.330 175.836 174.600 -0.156 0.000 1.014 269 S CA 0.596 58.705 58.200 -0.153 0.000 0.957 269 S CB 0.007 63.153 63.200 -0.090 0.000 0.784 269 S HN 1.180 nan 8.310 nan 0.000 0.499 270 G N 1.765 110.470 108.800 -0.157 0.000 2.325 270 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.248 270 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.248 270 G C -0.028 174.847 174.900 -0.041 0.000 1.108 270 G CA 0.032 45.076 45.100 -0.092 0.000 0.881 270 G HN 1.361 nan 8.290 nan 0.000 0.494 271 S N -0.430 115.258 115.700 -0.020 0.000 2.569 271 S HA 0.409 4.879 4.470 -0.000 0.000 0.274 271 S C 1.836 176.444 174.600 0.013 0.000 1.353 271 S CA -0.145 58.056 58.200 0.001 0.000 1.023 271 S CB 0.970 64.178 63.200 0.013 0.000 0.876 271 S HN 0.389 nan 8.310 nan 0.000 0.540 272 I N 1.534 122.100 120.570 -0.007 0.000 2.194 272 I HA -0.200 3.970 4.170 -0.000 0.000 0.246 272 I C 2.542 178.655 176.117 -0.007 0.000 1.093 272 I CA 1.769 63.056 61.300 -0.021 0.000 1.355 272 I CB -1.745 36.243 38.000 -0.020 0.000 1.046 272 I HN 0.713 nan 8.210 nan 0.000 0.413 273 Q N -1.004 118.804 119.800 0.013 0.000 2.172 273 Q HA -0.181 4.159 4.340 -0.000 0.000 0.200 273 Q C 2.182 178.184 176.000 0.004 0.000 0.964 273 Q CA 1.171 56.978 55.803 0.007 0.000 0.855 273 Q CB -0.456 28.290 28.738 0.013 0.000 0.918 273 Q HN 0.577 nan 8.270 nan 0.000 0.444 274 H N -0.286 118.758 119.070 -0.044 0.000 2.363 274 H HA 0.058 4.614 4.556 -0.000 0.000 0.301 274 H C 1.656 176.937 175.328 -0.077 0.000 1.074 274 H CA 1.477 57.495 56.048 -0.049 0.000 1.354 274 H CB 0.126 29.860 29.762 -0.046 0.000 1.397 274 H HN 0.129 nan 8.280 nan 0.000 0.516 275 M N -0.280 119.316 119.600 -0.007 0.000 2.202 275 M HA -0.165 4.315 4.480 -0.000 0.000 0.262 275 M C 2.536 178.772 176.300 -0.106 0.000 1.063 275 M CA 1.292 56.548 55.300 -0.073 0.000 1.097 275 M CB -0.196 32.372 32.600 -0.054 0.000 1.382 275 M HN 0.472 nan 8.290 nan 0.000 0.413 276 A N 0.361 123.128 122.820 -0.089 0.000 1.986 276 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 276 A C 2.260 179.794 177.584 -0.085 0.000 1.171 276 A CA 1.997 53.989 52.037 -0.075 0.000 0.640 276 A CB -1.257 17.706 19.000 -0.061 0.000 0.811 276 A HN 0.591 nan 8.150 nan 0.000 0.451 277 G N -1.450 107.259 108.800 -0.151 0.000 2.744 277 G HA2 0.247 4.207 3.960 -0.000 0.000 0.211 277 G HA3 0.247 4.207 3.960 -0.000 0.000 0.211 277 G C 0.979 175.829 174.900 -0.084 0.000 1.146 277 G CA 1.033 46.049 45.100 -0.139 0.000 0.787 277 G HN 0.740 nan 8.290 nan 0.000 0.534 278 M N -0.969 118.516 119.600 -0.193 0.000 2.215 278 M HA 0.334 4.814 4.480 -0.000 0.000 0.391 278 M C 1.327 177.393 176.300 -0.390 0.000 0.914 278 M CA 0.032 55.090 55.300 -0.403 0.000 1.035 278 M CB 0.347 32.381 32.600 -0.944 0.000 1.944 278 M HN 0.004 nan 8.290 nan 0.000 0.656 279 K N 0.811 121.125 120.400 -0.142 0.000 2.288 279 K HA -0.107 4.213 4.320 -0.000 0.000 0.201 279 K C 1.454 177.996 176.600 -0.096 0.000 1.048 279 K CA 1.640 57.852 56.287 -0.126 0.000 0.956 279 K CB -0.785 31.671 32.500 -0.074 0.000 0.746 279 K HN 0.695 nan 8.250 nan 0.000 0.461 280 H N 0.690 119.694 119.070 -0.110 0.000 2.524 280 H HA 0.065 4.621 4.556 -0.000 0.000 0.282 280 H C 0.313 175.606 175.328 -0.058 0.000 1.016 280 H CA 0.124 56.127 56.048 -0.075 0.000 1.270 280 H CB -0.936 28.788 29.762 -0.064 0.000 1.394 280 H HN -0.074 nan 8.280 nan 0.000 0.568 281 V N 4.442 123.992 119.914 -0.607 0.000 2.509 281 V HA -0.054 4.066 4.120 -0.000 0.000 0.297 281 V C -0.953 175.058 176.094 -0.138 0.000 1.014 281 V CA -0.461 61.618 62.300 -0.368 0.000 1.127 281 V CB 1.001 32.636 31.823 -0.314 0.000 0.925 281 V HN 0.265 nan 8.190 nan 0.000 0.480 282 P HA -0.093 nan 4.420 nan 0.000 0.216 282 P C 0.546 177.836 177.300 -0.017 0.000 1.157 282 P CA 1.303 64.387 63.100 -0.028 0.000 0.880 282 P CB 0.127 31.823 31.700 -0.006 0.000 0.791 283 T N 0.415 114.976 114.554 0.012 0.000 2.864 283 T HA 0.510 4.860 4.350 -0.000 0.000 0.299 283 T C -0.164 174.595 174.700 0.098 0.000 1.011 283 T CA -0.343 61.792 62.100 0.058 0.000 0.975 283 T CB 0.424 69.350 68.868 0.097 0.000 0.962 283 T HN -0.192 nan 8.240 nan 0.000 0.448 284 I N 4.333 124.958 120.570 0.091 0.000 2.378 284 I HA 0.508 4.678 4.170 -0.000 0.000 0.291 284 I C -0.366 175.863 176.117 0.187 0.000 0.992 284 I CA -0.818 60.563 61.300 0.135 0.000 1.154 284 I CB 1.637 39.668 38.000 0.051 0.000 1.315 284 I HN 0.447 nan 8.210 nan 0.000 0.448 285 I N 5.641 126.343 120.570 0.220 0.000 2.378 285 I HA 0.596 4.766 4.170 -0.000 0.000 0.291 285 I C 0.058 176.269 176.117 0.157 0.000 0.992 285 I CA -0.536 60.897 61.300 0.223 0.000 1.154 285 I CB 1.798 39.911 38.000 0.188 0.000 1.315 285 I HN 0.575 nan 8.210 nan 0.000 0.448 286 A N 6.463 129.367 122.820 0.141 0.000 2.330 286 A HA 0.790 5.110 4.320 -0.000 0.000 0.327 286 A C -0.745 176.900 177.584 0.102 0.000 1.155 286 A CA -0.489 51.551 52.037 0.005 0.000 0.803 286 A CB 1.349 20.170 19.000 -0.298 0.000 1.208 286 A HN 0.457 nan 8.150 nan 0.000 0.477 287 V N 3.952 123.881 119.914 0.025 0.000 2.376 287 V HA 0.542 4.662 4.120 -0.000 0.000 0.287 287 V C -0.493 175.612 176.094 0.019 0.000 1.015 287 V CA -0.657 61.688 62.300 0.075 0.000 0.834 287 V CB 1.117 32.964 31.823 0.040 0.000 1.001 287 V HN 0.896 nan 8.190 nan 0.000 0.428 288 N N 2.264 121.044 118.700 0.134 0.000 2.452 288 N HA 0.153 4.893 4.740 -0.000 0.000 0.277 288 N C 0.576 176.210 175.510 0.206 0.000 1.078 288 N CA 0.140 53.248 53.050 0.098 0.000 0.947 288 N CB 2.719 41.169 38.487 -0.062 0.000 1.655 288 N HN 0.604 nan 8.380 nan 0.000 0.490 289 T N -1.629 112.992 114.554 0.112 0.000 3.148 289 T HA 0.041 4.391 4.350 -0.000 0.000 0.253 289 T C 0.286 175.057 174.700 0.119 0.000 1.134 289 T CA 0.296 62.460 62.100 0.107 0.000 1.051 289 T CB -0.063 68.847 68.868 0.071 0.000 0.959 289 T HN 0.371 nan 8.240 nan 0.000 0.525 290 D N 1.956 122.457 120.400 0.169 0.000 2.427 290 D HA 0.331 4.971 4.640 -0.000 0.000 0.226 290 D C -1.965 174.498 176.300 0.272 0.000 1.076 290 D CA -2.841 51.254 54.000 0.157 0.000 0.849 290 D CB 1.902 42.767 40.800 0.108 0.000 1.052 290 D HN -0.065 nan 8.370 nan 0.000 0.515 291 P HA 0.051 nan 4.420 nan 0.000 0.222 291 P C 1.219 178.599 177.300 0.132 0.000 1.147 291 P CA 0.559 63.661 63.100 0.004 0.000 0.790 291 P CB 0.329 31.976 31.700 -0.089 0.000 0.780 292 G N -0.498 108.385 108.800 0.139 0.000 2.920 292 G HA2 0.181 4.141 3.960 -0.000 0.000 0.208 292 G HA3 0.181 4.141 3.960 -0.000 0.000 0.208 292 G C 0.580 175.571 174.900 0.151 0.000 1.159 292 G CA 0.170 45.342 45.100 0.119 0.000 0.784 292 G HN 0.411 nan 8.290 nan 0.000 0.535 293 A N 0.422 123.375 122.820 0.221 0.000 2.511 293 A HA 0.437 4.757 4.320 -0.000 0.000 0.242 293 A C 1.706 179.325 177.584 0.059 0.000 1.069 293 A CA 0.426 52.516 52.037 0.089 0.000 0.763 293 A CB 0.369 19.347 19.000 -0.036 0.000 1.001 293 A HN 0.189 nan 8.150 nan 0.000 0.498 294 S N 1.801 117.498 115.700 -0.005 0.000 2.419 294 S HA -0.189 4.281 4.470 -0.000 0.000 0.235 294 S C 1.735 176.298 174.600 -0.062 0.000 1.019 294 S CA 1.484 59.674 58.200 -0.016 0.000 0.982 294 S CB -0.502 62.679 63.200 -0.033 0.000 0.789 294 S HN 0.757 nan 8.310 nan 0.000 0.490 295 I N 1.107 121.573 120.570 -0.173 0.000 2.423 295 I HA -0.135 4.035 4.170 -0.000 0.000 0.254 295 I C 1.434 177.420 176.117 -0.218 0.000 1.151 295 I CA 1.281 62.434 61.300 -0.245 0.000 1.421 295 I CB -0.354 37.415 38.000 -0.384 0.000 1.079 295 I HN 0.239 nan 8.210 nan 0.000 0.431 296 F N 0.084 120.028 119.950 -0.009 0.000 2.451 296 F HA -0.149 4.378 4.527 0.000 0.000 0.299 296 F C 2.462 178.248 175.800 -0.022 0.000 1.101 296 F CA 1.147 59.142 58.000 -0.009 0.000 1.436 296 F CB -0.750 38.247 39.000 -0.005 0.000 1.074 296 F HN 0.210 nan 8.300 nan 0.000 0.553 297 T N -1.657 112.961 114.554 0.106 0.000 3.085 297 T HA -0.035 4.315 4.350 -0.000 0.000 0.263 297 T C 1.420 176.121 174.700 0.001 0.000 1.127 297 T CA 0.978 63.103 62.100 0.043 0.000 1.103 297 T CB -0.647 68.228 68.868 0.011 0.000 0.921 297 T HN 0.561 nan 8.240 nan 0.000 0.510 298 I N -2.190 118.374 120.570 -0.010 0.000 4.288 298 I HA 0.652 4.822 4.170 -0.000 0.000 0.331 298 I C 0.916 177.018 176.117 -0.026 0.000 1.322 298 I CA -0.963 60.316 61.300 -0.035 0.000 1.149 298 I CB 0.019 37.981 38.000 -0.062 0.000 1.112 298 I HN 0.109 nan 8.210 nan 0.000 0.403 299 A N 2.016 124.843 122.820 0.011 0.000 2.425 299 A HA 0.202 4.522 4.320 -0.000 0.000 0.249 299 A C 1.321 178.902 177.584 -0.006 0.000 1.084 299 A CA -0.165 51.891 52.037 0.032 0.000 0.781 299 A CB 0.686 19.751 19.000 0.109 0.000 1.019 299 A HN 0.405 nan 8.150 nan 0.000 0.490 300 K N 0.808 121.169 120.400 -0.066 0.000 2.031 300 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 300 K C -0.675 175.698 176.600 -0.378 0.000 1.049 300 K CA 1.143 57.267 56.287 -0.270 0.000 0.939 300 K CB -0.104 32.159 32.500 -0.395 0.000 0.717 300 K HN 0.728 nan 8.250 nan 0.000 0.438 301 Y N -0.643 119.703 120.300 0.077 0.000 2.393 301 Y HA 0.489 5.039 4.550 -0.000 0.000 0.341 301 Y C 0.194 176.188 175.900 0.157 0.000 0.988 301 Y CA -1.172 56.980 58.100 0.087 0.000 1.078 301 Y CB 2.325 40.824 38.460 0.065 0.000 1.203 301 Y HN 0.013 nan 8.280 nan 0.000 0.453 302 G N 2.966 111.961 108.800 0.324 0.000 2.513 302 G HA2 0.709 4.669 3.960 -0.000 0.000 0.317 302 G HA3 0.709 4.669 3.960 -0.000 0.000 0.317 302 G C -1.549 173.487 174.900 0.226 0.000 1.277 302 G CA -0.642 44.692 45.100 0.391 0.000 0.955 302 G HN 0.555 nan 8.290 nan 0.000 0.484 303 I N 1.856 122.602 120.570 0.292 0.000 2.439 303 I HA 0.195 4.365 4.170 -0.000 0.000 0.285 303 I C -0.225 175.996 176.117 0.174 0.000 1.021 303 I CA -0.771 60.619 61.300 0.150 0.000 1.091 303 I CB 2.537 40.611 38.000 0.123 0.000 1.242 303 I HN 0.149 nan 8.210 nan 0.000 0.439 304 V N 6.504 126.449 119.914 0.051 0.000 2.267 304 V HA 0.704 4.824 4.120 -0.000 0.000 0.254 304 V C 0.423 176.551 176.094 0.057 0.000 1.144 304 V CA 0.010 62.343 62.300 0.055 0.000 0.992 304 V CB -0.253 31.531 31.823 -0.065 0.000 1.199 304 V HN 0.805 nan 8.190 nan 0.000 0.493 305 A N 3.079 125.948 122.820 0.081 0.000 2.609 305 A HA 0.628 4.948 4.320 -0.000 0.000 0.291 305 A C -0.945 176.669 177.584 0.051 0.000 1.096 305 A CA -0.811 51.261 52.037 0.058 0.000 0.684 305 A CB 1.285 20.315 19.000 0.050 0.000 1.282 305 A HN 0.596 nan 8.150 nan 0.000 0.412 306 D N 0.510 120.941 120.400 0.052 0.000 2.425 306 D HA 0.240 4.880 4.640 -0.000 0.000 0.247 306 D C 1.563 177.855 176.300 -0.014 0.000 1.147 306 D CA 0.330 54.356 54.000 0.044 0.000 0.879 306 D CB 0.354 41.225 40.800 0.117 0.000 1.179 306 D HN 0.490 nan 8.370 nan 0.000 0.456 307 I N 0.539 121.006 120.570 -0.171 0.000 2.493 307 I HA -0.139 4.031 4.170 -0.000 0.000 0.254 307 I C 1.099 177.141 176.117 -0.125 0.000 1.160 307 I CA 0.818 61.999 61.300 -0.198 0.000 1.445 307 I CB -0.433 37.368 38.000 -0.330 0.000 1.086 307 I HN 0.315 nan 8.210 nan 0.000 0.433 308 F N 1.970 122.031 119.950 0.185 0.000 2.163 308 F HA -0.084 4.443 4.527 -0.000 0.000 0.297 308 F C 2.227 178.047 175.800 0.032 0.000 1.094 308 F CA 1.080 59.147 58.000 0.111 0.000 1.290 308 F CB -0.638 38.417 39.000 0.091 0.000 1.017 308 F HN 0.031 nan 8.300 nan 0.000 0.483 309 D N 0.659 121.177 120.400 0.196 0.000 2.097 309 D HA -0.145 4.495 4.640 -0.000 0.000 0.195 309 D C 2.468 178.803 176.300 0.058 0.000 0.989 309 D CA 1.135 55.198 54.000 0.105 0.000 0.827 309 D CB -0.304 40.551 40.800 0.092 0.000 0.966 309 D HN 0.104 nan 8.370 nan 0.000 0.456 310 I N 1.302 121.901 120.570 0.050 0.000 2.226 310 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 310 I C 2.351 178.478 176.117 0.017 0.000 1.100 310 I CA 1.046 62.367 61.300 0.034 0.000 1.374 310 I CB -0.904 37.121 38.000 0.041 0.000 1.057 310 I HN 0.143 nan 8.210 nan 0.000 0.413 311 E N 2.003 122.205 120.200 0.003 0.000 2.077 311 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 311 E C 1.913 178.458 176.600 -0.092 0.000 0.989 311 E CA 1.945 58.292 56.400 -0.089 0.000 0.800 311 E CB 0.027 29.536 29.700 -0.318 0.000 0.746 311 E HN 0.753 nan 8.360 nan 0.000 0.452 312 E N 0.309 120.479 120.200 -0.050 0.000 2.072 312 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 312 E C 2.126 178.710 176.600 -0.026 0.000 0.985 312 E CA 1.287 57.662 56.400 -0.041 0.000 0.801 312 E CB -0.369 29.322 29.700 -0.015 0.000 0.750 312 E HN 0.108 nan 8.360 nan 0.000 0.452 313 E N 0.839 121.033 120.200 -0.009 0.000 2.051 313 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 313 E C 1.952 178.547 176.600 -0.008 0.000 0.991 313 E CA 0.859 57.256 56.400 -0.005 0.000 0.799 313 E CB -0.317 29.386 29.700 0.005 0.000 0.748 313 E HN 0.268 nan 8.360 nan 0.000 0.449 314 L N 0.791 122.009 121.223 -0.008 0.000 2.013 314 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 314 L C 2.550 179.412 176.870 -0.013 0.000 1.073 314 L CA 2.970 57.807 54.840 -0.005 0.000 0.753 314 L CB -1.250 40.811 42.059 0.002 0.000 0.890 314 L HN 0.285 nan 8.230 nan 0.000 0.432 315 K N -1.050 119.332 120.400 -0.031 0.000 2.097 315 K HA 0.016 4.335 4.320 -0.000 0.000 0.205 315 K C 2.151 178.736 176.600 -0.024 0.000 1.050 315 K CA 1.503 57.768 56.287 -0.036 0.000 0.938 315 K CB -1.399 31.064 32.500 -0.061 0.000 0.718 315 K HN 0.551 nan 8.250 nan 0.000 0.442 316 A N 1.191 123.998 122.820 -0.021 0.000 1.858 316 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 316 A C 2.390 179.968 177.584 -0.010 0.000 1.190 316 A CA 1.751 53.779 52.037 -0.015 0.000 0.617 316 A CB -0.421 18.571 19.000 -0.013 0.000 0.827 316 A HN 0.669 nan 8.150 nan 0.000 0.443 317 Q N -0.473 119.323 119.800 -0.007 0.000 2.226 317 Q HA -0.008 4.332 4.340 -0.000 0.000 0.204 317 Q C 0.508 176.507 176.000 -0.002 0.000 0.975 317 Q CA 0.367 56.168 55.803 -0.004 0.000 0.866 317 Q CB -0.344 28.392 28.738 -0.003 0.000 0.915 317 Q HN 0.610 nan 8.270 nan 0.000 0.440 318 L N 0.000 121.223 121.223 -0.000 0.000 2.949 318 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 318 L CA 0.000 54.843 54.840 0.005 0.000 0.813 318 L CB 0.000 42.066 42.059 0.011 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502