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 1kyi_1_E DATA FIRST_RESID 2 DATA SEQUENCE SEMTPREIVS ELDQHIIGQA DAKRAVAIAL RNRWRRMQLQ EPLRHEVTPK DATA SEQUENCE NILMIGPTGV GKTEIARRLA KLANAPFIKV EATKFTXXXX XXXEVDSIIR DATA SEQUENCE DLTDSAMKLV RQQEIAKNXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXA AKLINPEELK QKAIDAVEQN DATA SEQUENCE GIVFIDEIDK ICKKXXXXGA DVSREGVQRD LLPLVEGSTV STKHGMVKTD DATA SEQUENCE HILFIASGAF QVARPSDLIP ELQGRLPIRV ELTALSAADF ERILTEPHAS DATA SEQUENCE LTEQYKALMA TEGVNIAFTT DAVKKIAEAA FRVNEKTENI GARRLHTVME DATA SEQUENCE RLMDKISFSA SDMNGQTVNI DAAYVADALG EVVENEDLSR FIL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.579 174.600 -0.035 0.000 1.055 2 S CA 0.000 58.229 58.200 0.048 0.000 1.107 2 S CB 0.000 63.366 63.200 0.276 0.000 0.593 3 E N 0.648 120.698 120.200 -0.250 0.000 2.390 3 E HA 0.553 4.903 4.350 -0.000 0.000 0.280 3 E C -0.874 175.524 176.600 -0.335 0.000 0.992 3 E CA -0.475 55.770 56.400 -0.259 0.000 0.790 3 E CB 0.825 30.376 29.700 -0.248 0.000 1.248 3 E HN 0.147 nan 8.360 nan 0.000 0.447 4 M N 0.855 120.333 119.600 -0.204 0.000 2.150 4 M HA 0.197 4.677 4.480 -0.000 0.000 0.278 4 M C 0.731 176.893 176.300 -0.230 0.000 1.213 4 M CA 0.611 55.805 55.300 -0.178 0.000 1.147 4 M CB 0.021 32.559 32.600 -0.104 0.000 1.371 4 M HN 0.746 nan 8.290 nan 0.000 0.444 5 T N -2.880 111.570 114.554 -0.173 0.000 2.910 5 T HA 0.448 4.798 4.350 -0.000 0.000 0.287 5 T C -2.422 172.226 174.700 -0.087 0.000 1.050 5 T CA -1.868 60.135 62.100 -0.161 0.000 1.011 5 T CB 1.769 70.541 68.868 -0.159 0.000 1.195 5 T HN 0.267 nan 8.240 nan 0.000 0.540 6 P HA -0.089 nan 4.420 nan 0.000 0.213 6 P C 1.714 178.996 177.300 -0.030 0.000 1.176 6 P CA 1.374 64.457 63.100 -0.028 0.000 0.919 6 P CB 0.053 31.746 31.700 -0.012 0.000 0.791 7 R N -0.602 119.878 120.500 -0.032 0.000 2.105 7 R HA -0.182 4.158 4.340 -0.000 0.000 0.239 7 R C 2.345 178.624 176.300 -0.036 0.000 1.135 7 R CA 1.466 57.548 56.100 -0.029 0.000 0.967 7 R CB -0.569 29.715 30.300 -0.027 0.000 0.861 7 R HN 0.274 nan 8.270 nan 0.000 0.442 8 E N 0.614 120.785 120.200 -0.048 0.000 2.038 8 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 8 E C 1.872 178.446 176.600 -0.045 0.000 1.000 8 E CA 1.493 57.861 56.400 -0.053 0.000 0.803 8 E CB -0.029 29.627 29.700 -0.074 0.000 0.750 8 E HN 0.282 nan 8.360 nan 0.000 0.448 9 I N -0.076 120.468 120.570 -0.044 0.000 2.252 9 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 9 I C 2.233 178.335 176.117 -0.025 0.000 1.102 9 I CA 0.595 61.874 61.300 -0.034 0.000 1.385 9 I CB -0.265 37.718 38.000 -0.029 0.000 1.064 9 I HN 0.055 nan 8.210 nan 0.000 0.414 10 V N 0.392 120.293 119.914 -0.022 0.000 2.407 10 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 10 V C 2.576 178.657 176.094 -0.022 0.000 1.055 10 V CA 2.085 64.375 62.300 -0.017 0.000 1.049 10 V CB -0.600 31.215 31.823 -0.013 0.000 0.662 10 V HN 0.376 nan 8.190 nan 0.000 0.455 11 S N -0.473 115.210 115.700 -0.028 0.000 2.368 11 S HA -0.244 4.226 4.470 -0.000 0.000 0.225 11 S C 2.040 176.614 174.600 -0.044 0.000 1.030 11 S CA 1.724 59.902 58.200 -0.036 0.000 0.999 11 S CB -0.286 62.892 63.200 -0.035 0.000 0.844 11 S HN 0.666 nan 8.310 nan 0.000 0.459 12 E N 1.493 121.674 120.200 -0.033 0.000 2.110 12 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 12 E C 1.806 178.412 176.600 0.011 0.000 0.988 12 E CA 1.023 57.409 56.400 -0.022 0.000 0.804 12 E CB -0.356 29.337 29.700 -0.012 0.000 0.745 12 E HN 0.482 nan 8.360 nan 0.000 0.458 13 L N 0.474 121.701 121.223 0.008 0.000 2.156 13 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 13 L C 1.635 178.515 176.870 0.017 0.000 1.095 13 L CA 0.932 55.791 54.840 0.032 0.000 0.770 13 L CB -0.353 41.707 42.059 0.000 0.000 0.914 13 L HN 0.087 nan 8.230 nan 0.000 0.439 14 D N 0.085 120.470 120.400 -0.026 0.000 2.309 14 D HA -0.173 4.467 4.640 -0.000 0.000 0.212 14 D C 1.999 178.234 176.300 -0.109 0.000 0.968 14 D CA 0.915 54.886 54.000 -0.048 0.000 0.882 14 D CB 0.035 40.807 40.800 -0.046 0.000 0.918 14 D HN 0.458 nan 8.370 nan 0.000 0.503 15 Q N -0.912 118.770 119.800 -0.197 0.000 2.472 15 Q HA -0.063 4.277 4.340 -0.000 0.000 0.208 15 Q C 0.750 176.352 176.000 -0.663 0.000 0.958 15 Q CA 0.741 56.249 55.803 -0.491 0.000 0.932 15 Q CB 0.261 28.550 28.738 -0.748 0.000 1.007 15 Q HN 0.488 nan 8.270 nan 0.000 0.508 16 H N -2.374 116.606 119.070 -0.151 0.000 3.436 16 H HA 0.221 4.777 4.556 -0.000 0.000 0.244 16 H C -0.638 174.659 175.328 -0.051 0.000 1.009 16 H CA -0.223 55.769 56.048 -0.094 0.000 1.129 16 H CB 1.122 30.829 29.762 -0.092 0.000 1.473 16 H HN -0.051 nan 8.280 nan 0.000 0.510 17 I N 1.880 122.494 120.570 0.073 0.000 2.441 17 I HA 0.194 4.364 4.170 -0.000 0.000 0.295 17 I C -0.714 175.417 176.117 0.022 0.000 0.994 17 I CA -0.689 60.639 61.300 0.046 0.000 1.144 17 I CB 1.802 39.822 38.000 0.033 0.000 1.314 17 I HN 0.039 nan 8.210 nan 0.000 0.445 18 I N 5.057 125.646 120.570 0.030 0.000 2.353 18 I HA 0.589 4.759 4.170 -0.000 0.000 0.293 18 I C 0.987 177.115 176.117 0.019 0.000 0.992 18 I CA 0.139 61.451 61.300 0.020 0.000 1.268 18 I CB 0.196 38.214 38.000 0.030 0.000 1.387 18 I HN 0.835 nan 8.210 nan 0.000 0.478 19 G N 6.396 115.200 108.800 0.007 0.000 2.562 19 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.250 19 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.250 19 G C -0.329 174.578 174.900 0.011 0.000 1.269 19 G CA -0.316 44.787 45.100 0.005 0.000 0.919 19 G HN 0.631 nan 8.290 nan 0.000 0.574 20 Q N -2.663 117.145 119.800 0.014 0.000 2.454 20 Q HA -0.178 4.162 4.340 -0.000 0.000 0.341 20 Q C 1.452 177.462 176.000 0.017 0.000 1.437 20 Q CA 1.969 57.785 55.803 0.021 0.000 0.935 20 Q CB -2.120 26.637 28.738 0.031 0.000 1.164 20 Q HN 2.102 nan 8.270 nan 0.000 0.373 21 A N 0.731 123.558 122.820 0.012 0.000 1.840 21 A HA -0.163 4.157 4.320 -0.000 0.000 0.214 21 A C 1.589 179.181 177.584 0.013 0.000 1.198 21 A CA 1.428 53.471 52.037 0.009 0.000 0.608 21 A CB -0.084 18.919 19.000 0.004 0.000 0.839 21 A HN 0.486 nan 8.150 nan 0.000 0.443 22 D N 0.614 121.023 120.400 0.015 0.000 2.157 22 D HA -0.242 4.398 4.640 -0.000 0.000 0.191 22 D C 2.172 178.488 176.300 0.026 0.000 1.004 22 D CA 1.867 55.878 54.000 0.018 0.000 0.854 22 D CB -0.663 40.148 40.800 0.017 0.000 0.936 22 D HN 0.443 nan 8.370 nan 0.000 0.446 23 A N 1.305 124.144 122.820 0.032 0.000 1.865 23 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 23 A C 2.152 179.758 177.584 0.037 0.000 1.191 23 A CA 2.083 54.146 52.037 0.043 0.000 0.623 23 A CB -0.570 18.461 19.000 0.051 0.000 0.826 23 A HN 0.178 nan 8.150 nan 0.000 0.444 24 K N -0.982 119.433 120.400 0.025 0.000 2.044 24 K HA -0.189 4.131 4.320 -0.000 0.000 0.210 24 K C 2.414 179.024 176.600 0.017 0.000 1.049 24 K CA 1.780 58.077 56.287 0.016 0.000 0.927 24 K CB -0.219 32.286 32.500 0.008 0.000 0.713 24 K HN 0.395 nan 8.250 nan 0.000 0.443 25 R N 0.349 120.859 120.500 0.016 0.000 2.094 25 R HA -0.207 4.133 4.340 -0.000 0.000 0.239 25 R C 2.346 178.660 176.300 0.024 0.000 1.137 25 R CA 1.654 57.763 56.100 0.015 0.000 0.943 25 R CB -0.434 29.875 30.300 0.014 0.000 0.850 25 R HN 0.269 nan 8.270 nan 0.000 0.433 26 A N 0.366 123.204 122.820 0.031 0.000 1.859 26 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 26 A C 2.256 179.868 177.584 0.047 0.000 1.209 26 A CA 2.442 54.503 52.037 0.040 0.000 0.639 26 A CB -1.162 17.866 19.000 0.047 0.000 0.835 26 A HN 0.336 nan 8.150 nan 0.000 0.450 27 V N -2.401 117.543 119.914 0.051 0.000 2.720 27 V HA 0.000 4.120 4.120 -0.000 0.000 0.256 27 V C 2.452 178.570 176.094 0.039 0.000 1.082 27 V CA 1.732 64.064 62.300 0.054 0.000 1.101 27 V CB -1.674 30.180 31.823 0.051 0.000 0.693 27 V HN 0.602 nan 8.190 nan 0.000 0.479 28 A N 2.154 124.991 122.820 0.028 0.000 1.841 28 A HA -0.059 4.261 4.320 -0.000 0.000 0.214 28 A C 2.240 179.841 177.584 0.028 0.000 1.195 28 A CA 1.877 53.925 52.037 0.018 0.000 0.611 28 A CB -0.665 18.340 19.000 0.008 0.000 0.835 28 A HN 0.772 nan 8.150 nan 0.000 0.443 29 I N -2.121 118.469 120.570 0.033 0.000 2.530 29 I HA -0.123 4.047 4.170 -0.000 0.000 0.257 29 I C 2.169 178.320 176.117 0.057 0.000 1.179 29 I CA 1.544 62.870 61.300 0.043 0.000 1.440 29 I CB -0.296 37.728 38.000 0.040 0.000 1.087 29 I HN 0.232 nan 8.210 nan 0.000 0.440 30 A N 1.848 124.702 122.820 0.057 0.000 1.840 30 A HA -0.128 4.192 4.320 -0.000 0.000 0.214 30 A C 2.222 179.849 177.584 0.071 0.000 1.198 30 A CA 1.547 53.624 52.037 0.067 0.000 0.608 30 A CB -1.012 18.031 19.000 0.071 0.000 0.839 30 A HN 0.510 nan 8.150 nan 0.000 0.443 31 L N -0.402 120.858 121.223 0.061 0.000 2.265 31 L HA -0.064 4.276 4.340 -0.000 0.000 0.215 31 L C 2.202 179.122 176.870 0.083 0.000 1.117 31 L CA 2.147 57.024 54.840 0.062 0.000 0.782 31 L CB -0.638 41.443 42.059 0.038 0.000 0.914 31 L HN 0.382 nan 8.230 nan 0.000 0.441 32 R N -0.196 120.353 120.500 0.083 0.000 2.093 32 R HA -0.031 4.309 4.340 -0.000 0.000 0.224 32 R C 1.931 178.343 176.300 0.187 0.000 1.101 32 R CA 1.181 57.354 56.100 0.121 0.000 0.979 32 R CB -0.692 29.657 30.300 0.082 0.000 0.877 32 R HN 0.363 nan 8.270 nan 0.000 0.441 33 N N 0.561 119.340 118.700 0.132 0.000 2.519 33 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 33 N C 1.391 176.966 175.510 0.108 0.000 1.062 33 N CA 0.675 53.795 53.050 0.117 0.000 0.910 33 N CB -0.098 38.440 38.487 0.085 0.000 0.958 33 N HN 0.127 nan 8.380 nan 0.000 0.445 34 R N -0.708 119.867 120.500 0.125 0.000 2.090 34 R HA -0.063 4.277 4.340 -0.000 0.000 0.228 34 R C 1.935 178.309 176.300 0.122 0.000 1.110 34 R CA 1.017 57.178 56.100 0.101 0.000 0.973 34 R CB -0.494 29.867 30.300 0.101 0.000 0.869 34 R HN 0.359 nan 8.270 nan 0.000 0.440 35 W N 0.632 121.930 121.300 -0.004 0.000 2.453 35 W HA 0.010 4.670 4.660 -0.000 0.000 0.289 35 W C 1.574 178.090 176.519 -0.006 0.000 1.215 35 W CA 0.901 58.243 57.345 -0.006 0.000 1.297 35 W CB 0.030 29.488 29.460 -0.003 0.000 1.113 35 W HN -0.070 nan 8.180 nan 0.000 0.551 36 R N 0.467 121.021 120.500 0.090 0.000 2.082 36 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 36 R C 1.769 177.934 176.300 -0.224 0.000 1.136 36 R CA 1.535 57.557 56.100 -0.129 0.000 0.935 36 R CB -0.802 29.545 30.300 0.079 0.000 0.842 36 R HN 0.111 nan 8.270 nan 0.000 0.430 37 R N 0.676 121.110 120.500 -0.110 0.000 2.840 37 R HA -0.063 4.277 4.340 -0.000 0.000 0.282 37 R C 0.454 176.640 176.300 -0.190 0.000 1.133 37 R CA 0.504 56.532 56.100 -0.120 0.000 1.208 37 R CB 0.259 30.516 30.300 -0.072 0.000 1.160 37 R HN 0.207 nan 8.270 nan 0.000 0.576 38 M N -0.674 118.824 119.600 -0.170 0.000 2.907 38 M HA -0.292 4.188 4.480 -0.000 0.000 0.186 38 M C 0.420 176.577 176.300 -0.240 0.000 0.631 38 M CA 1.342 56.535 55.300 -0.177 0.000 0.700 38 M CB -0.892 31.614 32.600 -0.157 0.000 2.523 38 M HN 0.790 nan 8.290 nan 0.000 0.323 39 Q N -0.308 119.323 119.800 -0.282 0.000 2.254 39 Q HA 0.449 4.789 4.340 -0.000 0.000 0.259 39 Q C 0.159 176.038 176.000 -0.201 0.000 0.815 39 Q CA 0.213 55.820 55.803 -0.326 0.000 0.961 39 Q CB 0.716 29.123 28.738 -0.552 0.000 1.140 39 Q HN 0.621 nan 8.270 nan 0.000 0.502 40 L N 1.178 122.305 121.223 -0.160 0.000 2.473 40 L HA 0.070 4.410 4.340 -0.000 0.000 0.268 40 L C 1.318 178.144 176.870 -0.072 0.000 1.215 40 L CA -0.236 54.544 54.840 -0.098 0.000 0.823 40 L CB 0.286 42.301 42.059 -0.073 0.000 1.099 40 L HN 0.193 nan 8.230 nan 0.000 0.483 41 Q N 1.216 120.987 119.800 -0.048 0.000 1.803 41 Q HA -0.241 4.099 4.340 -0.000 0.000 0.284 41 Q C 1.311 177.295 176.000 -0.027 0.000 1.004 41 Q CA 2.740 58.522 55.803 -0.035 0.000 0.889 41 Q CB 0.118 28.842 28.738 -0.022 0.000 0.949 41 Q HN 0.677 nan 8.270 nan 0.000 0.418 42 E N -3.620 116.573 120.200 -0.011 0.000 2.349 42 E HA 0.118 4.468 4.350 -0.000 0.000 0.230 42 E C -1.628 174.988 176.600 0.026 0.000 1.073 42 E CA 0.348 56.748 56.400 0.000 0.000 1.635 42 E CB -0.439 29.256 29.700 -0.009 0.000 3.361 42 E HN 0.252 nan 8.360 nan 0.000 1.066 43 P HA -0.056 nan 4.420 nan 0.000 0.213 43 P C 1.387 178.724 177.300 0.061 0.000 1.170 43 P CA 1.217 64.341 63.100 0.040 0.000 0.893 43 P CB 0.084 31.797 31.700 0.022 0.000 0.784 44 L N -1.252 119.993 121.223 0.036 0.000 2.141 44 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 44 L C 2.708 179.603 176.870 0.041 0.000 1.094 44 L CA 1.070 55.930 54.840 0.033 0.000 0.763 44 L CB -0.436 41.629 42.059 0.010 0.000 0.908 44 L HN -0.125 nan 8.230 nan 0.000 0.437 45 R N -0.572 119.947 120.500 0.031 0.000 2.113 45 R HA -0.287 4.053 4.340 -0.000 0.000 0.244 45 R C 2.338 178.679 176.300 0.068 0.000 1.142 45 R CA 2.081 58.190 56.100 0.014 0.000 0.953 45 R CB -0.292 30.006 30.300 -0.003 0.000 0.860 45 R HN 0.346 nan 8.270 nan 0.000 0.438 46 H N 0.011 119.101 119.070 0.034 0.000 2.372 46 H HA 0.064 4.620 4.556 -0.000 0.000 0.301 46 H C 1.666 177.090 175.328 0.160 0.000 1.065 46 H CA 1.496 57.615 56.048 0.118 0.000 1.364 46 H CB 0.194 30.008 29.762 0.086 0.000 1.406 46 H HN 0.202 nan 8.280 nan 0.000 0.521 47 E N 0.306 120.560 120.200 0.089 0.000 2.118 47 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 47 E C 0.466 177.068 176.600 0.004 0.000 0.992 47 E CA 0.574 56.987 56.400 0.021 0.000 0.804 47 E CB -0.622 29.103 29.700 0.042 0.000 0.741 47 E HN 0.194 nan 8.360 nan 0.000 0.458 48 V N 2.729 122.669 119.914 0.043 0.000 2.470 48 V HA 0.062 4.182 4.120 -0.000 0.000 0.276 48 V C 0.114 176.269 176.094 0.101 0.000 1.040 48 V CA 0.290 62.619 62.300 0.049 0.000 1.008 48 V CB 0.720 32.566 31.823 0.039 0.000 0.990 48 V HN 0.293 nan 8.190 nan 0.000 0.477 49 T N 5.096 119.676 114.554 0.042 0.000 2.932 49 T HA 0.689 5.039 4.350 -0.000 0.000 0.289 49 T C -2.702 172.037 174.700 0.064 0.000 1.039 49 T CA -2.038 60.080 62.100 0.031 0.000 1.024 49 T CB 1.484 70.296 68.868 -0.094 0.000 1.090 49 T HN 0.512 nan 8.240 nan 0.000 0.496 50 P HA 0.149 nan 4.420 nan 0.000 0.266 50 P C -0.448 176.896 177.300 0.074 0.000 1.193 50 P CA -0.284 62.873 63.100 0.095 0.000 0.770 50 P CB 0.295 32.065 31.700 0.116 0.000 0.836 51 K N 2.889 123.332 120.400 0.072 0.000 2.385 51 K HA 0.218 4.538 4.320 -0.000 0.000 0.229 51 K C -0.108 176.536 176.600 0.073 0.000 1.089 51 K CA -0.455 55.867 56.287 0.059 0.000 1.060 51 K CB -0.305 32.224 32.500 0.048 0.000 1.698 51 K HN 0.405 nan 8.250 nan 0.000 0.469 52 N N 1.621 120.377 118.700 0.092 0.000 2.189 52 N HA -0.104 4.636 4.740 -0.000 0.000 0.243 52 N C 0.213 175.779 175.510 0.092 0.000 1.235 52 N CA 0.792 53.914 53.050 0.120 0.000 0.843 52 N CB 0.686 39.259 38.487 0.142 0.000 1.089 52 N HN 0.335 nan 8.380 nan 0.000 0.454 53 I N 1.153 121.790 120.570 0.111 0.000 2.509 53 I HA 0.235 4.405 4.170 -0.000 0.000 0.293 53 I C -0.495 175.676 176.117 0.090 0.000 1.020 53 I CA -0.876 60.481 61.300 0.094 0.000 1.088 53 I CB 1.889 39.955 38.000 0.111 0.000 1.267 53 I HN 0.218 nan 8.210 nan 0.000 0.430 54 L N 7.179 128.440 121.223 0.063 0.000 2.294 54 L HA 0.540 4.880 4.340 -0.000 0.000 0.283 54 L C -0.731 176.182 176.870 0.071 0.000 1.015 54 L CA -0.094 54.782 54.840 0.060 0.000 0.831 54 L CB 0.949 43.017 42.059 0.015 0.000 1.217 54 L HN 0.534 nan 8.230 nan 0.000 0.420 55 M N 6.189 125.859 119.600 0.116 0.000 2.209 55 M HA 0.427 4.907 4.480 -0.000 0.000 0.355 55 M C -0.919 175.472 176.300 0.151 0.000 1.171 55 M CA -0.118 55.262 55.300 0.133 0.000 1.069 55 M CB 1.296 34.010 32.600 0.191 0.000 1.622 55 M HN 0.476 nan 8.290 nan 0.000 0.459 56 I N 2.711 123.350 120.570 0.116 0.000 2.411 56 I HA 0.680 4.850 4.170 -0.000 0.000 0.284 56 I C 0.136 176.329 176.117 0.127 0.000 1.012 56 I CA -0.277 61.112 61.300 0.148 0.000 1.119 56 I CB 1.742 39.767 38.000 0.042 0.000 1.261 56 I HN 0.799 nan 8.210 nan 0.000 0.448 57 G N 6.432 115.321 108.800 0.148 0.000 2.646 57 G HA2 0.589 4.549 3.960 -0.000 0.000 0.291 57 G HA3 0.589 4.549 3.960 -0.000 0.000 0.291 57 G C -3.278 171.686 174.900 0.106 0.000 1.445 57 G CA -0.966 44.200 45.100 0.111 0.000 0.814 57 G HN 0.216 nan 8.290 nan 0.000 0.495 58 P HA 0.223 nan 4.420 nan 0.000 0.275 58 P C 0.234 177.579 177.300 0.074 0.000 1.270 58 P CA 0.017 63.159 63.100 0.070 0.000 0.791 58 P CB 0.214 31.947 31.700 0.055 0.000 1.089 59 T N -0.451 114.140 114.554 0.062 0.000 2.908 59 T HA 0.281 4.631 4.350 -0.000 0.000 0.301 59 T C 1.147 175.896 174.700 0.083 0.000 1.019 59 T CA 1.037 63.177 62.100 0.066 0.000 1.152 59 T CB -0.921 67.976 68.868 0.049 0.000 0.966 59 T HN 0.836 nan 8.240 nan 0.000 0.540 60 G N 1.994 110.845 108.800 0.087 0.000 2.393 60 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.299 60 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.299 60 G C 0.487 175.458 174.900 0.117 0.000 0.990 60 G CA 0.217 45.374 45.100 0.096 0.000 1.118 60 G HN 1.382 nan 8.290 nan 0.000 0.513 61 V N -2.691 117.286 119.914 0.106 0.000 3.214 61 V HA 0.709 4.829 4.120 -0.000 0.000 0.330 61 V C 1.650 177.796 176.094 0.088 0.000 1.403 61 V CA 0.657 63.018 62.300 0.102 0.000 1.143 61 V CB -0.049 31.825 31.823 0.084 0.000 1.098 61 V HN 2.097 nan 8.190 nan 0.000 0.463 62 G N 0.619 109.468 108.800 0.081 0.000 2.231 62 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.206 62 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.206 62 G C 0.878 175.804 174.900 0.043 0.000 0.996 62 G CA 0.294 45.427 45.100 0.055 0.000 0.645 62 G HN 0.399 nan 8.290 nan 0.000 0.498 63 K N 0.033 120.486 120.400 0.088 0.000 2.077 63 K HA -0.171 4.149 4.320 -0.000 0.000 0.213 63 K C 2.515 179.137 176.600 0.036 0.000 1.051 63 K CA 2.273 58.645 56.287 0.142 0.000 0.929 63 K CB -0.319 32.332 32.500 0.251 0.000 0.715 63 K HN 0.454 nan 8.250 nan 0.000 0.451 64 T N 0.706 115.226 114.554 -0.056 0.000 2.851 64 T HA -0.058 4.292 4.350 -0.000 0.000 0.262 64 T C 1.637 176.150 174.700 -0.311 0.000 1.043 64 T CA 0.685 62.564 62.100 -0.367 0.000 1.140 64 T CB -0.036 68.721 68.868 -0.185 0.000 0.872 64 T HN 0.160 nan 8.240 nan 0.000 0.446 65 E N 1.148 121.251 120.200 -0.161 0.000 2.085 65 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 65 E C 2.213 178.700 176.600 -0.188 0.000 0.994 65 E CA 0.849 57.152 56.400 -0.160 0.000 0.801 65 E CB -0.380 29.276 29.700 -0.073 0.000 0.743 65 E HN 0.514 nan 8.360 nan 0.000 0.453 66 I N 0.660 121.153 120.570 -0.128 0.000 2.208 66 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 66 I C 2.450 178.474 176.117 -0.153 0.000 1.097 66 I CA 1.259 62.498 61.300 -0.101 0.000 1.363 66 I CB -0.361 37.621 38.000 -0.029 0.000 1.051 66 I HN 0.022 nan 8.210 nan 0.000 0.413 67 A N 0.440 123.133 122.820 -0.212 0.000 1.897 67 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 67 A C 2.443 179.733 177.584 -0.490 0.000 1.181 67 A CA 1.271 53.177 52.037 -0.219 0.000 0.620 67 A CB -0.557 18.312 19.000 -0.217 0.000 0.821 67 A HN 0.287 nan 8.150 nan 0.000 0.443 68 R N -0.893 119.209 120.500 -0.664 0.000 2.120 68 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 68 R C 2.145 178.078 176.300 -0.612 0.000 1.123 68 R CA 1.078 56.617 56.100 -0.936 0.000 0.975 68 R CB -0.084 29.856 30.300 -0.601 0.000 0.866 68 R HN 0.286 nan 8.270 nan 0.000 0.446 69 R N 0.204 120.454 120.500 -0.417 0.000 2.119 69 R HA -0.059 4.281 4.340 -0.000 0.000 0.222 69 R C 2.142 178.287 176.300 -0.258 0.000 1.088 69 R CA 0.506 56.398 56.100 -0.347 0.000 0.984 69 R CB -0.723 29.380 30.300 -0.329 0.000 0.884 69 R HN 0.214 nan 8.270 nan 0.000 0.447 70 L N 0.960 122.050 121.223 -0.223 0.000 2.017 70 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 70 L C 2.186 178.978 176.870 -0.130 0.000 1.073 70 L CA 1.990 56.752 54.840 -0.131 0.000 0.745 70 L CB -0.671 41.344 42.059 -0.074 0.000 0.894 70 L HN 0.134 nan 8.230 nan 0.000 0.432 71 A N -0.814 121.881 122.820 -0.208 0.000 1.898 71 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 71 A C 2.332 179.828 177.584 -0.146 0.000 1.181 71 A CA 1.825 53.771 52.037 -0.151 0.000 0.620 71 A CB -0.593 18.261 19.000 -0.244 0.000 0.819 71 A HN 0.388 nan 8.150 nan 0.000 0.442 72 K N 0.259 120.527 120.400 -0.220 0.000 2.009 72 K HA -0.151 4.169 4.320 -0.000 0.000 0.210 72 K C 1.707 178.244 176.600 -0.105 0.000 1.049 72 K CA 1.897 58.086 56.287 -0.165 0.000 0.929 72 K CB -0.704 31.669 32.500 -0.213 0.000 0.714 72 K HN 0.543 nan 8.250 nan 0.000 0.440 73 L N -2.002 119.157 121.223 -0.106 0.000 2.551 73 L HA 0.286 4.626 4.340 -0.000 0.000 0.228 73 L C 1.540 178.384 176.870 -0.043 0.000 1.153 73 L CA 1.595 56.397 54.840 -0.063 0.000 0.851 73 L CB -0.335 41.689 42.059 -0.058 0.000 0.959 73 L HN 0.066 nan 8.230 nan 0.000 0.451 74 A N -0.272 122.522 122.820 -0.042 0.000 2.390 74 A HA 0.181 4.501 4.320 -0.000 0.000 0.232 74 A C 0.982 178.561 177.584 -0.009 0.000 1.233 74 A CA 0.252 52.279 52.037 -0.017 0.000 0.907 74 A CB -0.585 18.412 19.000 -0.005 0.000 0.967 74 A HN 0.550 nan 8.150 nan 0.000 0.512 75 N N -1.011 117.677 118.700 -0.021 0.000 2.688 75 N HA -0.157 4.583 4.740 -0.000 0.000 0.258 75 N C -0.319 175.194 175.510 0.005 0.000 1.016 75 N CA 0.802 53.845 53.050 -0.011 0.000 0.747 75 N CB -1.282 37.202 38.487 -0.006 0.000 0.895 75 N HN 0.808 nan 8.380 nan 0.000 0.543 76 A N 0.893 123.721 122.820 0.013 0.000 2.355 76 A HA 0.763 5.083 4.320 -0.000 0.000 0.324 76 A C -2.510 175.117 177.584 0.071 0.000 1.117 76 A CA -1.523 50.537 52.037 0.038 0.000 0.785 76 A CB 1.199 20.227 19.000 0.047 0.000 1.254 76 A HN 0.246 nan 8.150 nan 0.000 0.453 77 P HA 0.298 nan 4.420 nan 0.000 0.264 77 P C -1.064 176.325 177.300 0.149 0.000 1.193 77 P CA 0.582 63.728 63.100 0.078 0.000 0.763 77 P CB 0.062 31.780 31.700 0.031 0.000 0.810 78 F N 5.009 124.948 119.950 -0.017 0.000 2.603 78 F HA 0.759 5.286 4.527 -0.000 0.000 0.317 78 F C -1.284 174.522 175.800 0.009 0.000 1.066 78 F CA -1.144 56.849 58.000 -0.012 0.000 0.941 78 F CB 1.474 40.460 39.000 -0.023 0.000 1.291 78 F HN 0.178 nan 8.300 nan 0.000 0.472 79 I N 3.957 123.929 120.570 -0.997 0.000 2.753 79 I HA 0.352 4.522 4.170 -0.000 0.000 0.291 79 I C -2.061 173.643 176.117 -0.690 0.000 1.425 79 I CA -0.543 60.414 61.300 -0.572 0.000 1.039 79 I CB 1.961 39.826 38.000 -0.225 0.000 1.349 79 I HN 0.647 nan 8.210 nan 0.000 0.430 80 K N 7.035 127.274 120.400 -0.269 0.000 2.270 80 K HA 0.890 5.210 4.320 -0.000 0.000 0.255 80 K C -1.633 175.005 176.600 0.062 0.000 0.936 80 K CA -0.637 55.651 56.287 0.002 0.000 0.809 80 K CB 1.831 34.463 32.500 0.219 0.000 1.131 80 K HN 0.656 nan 8.250 nan 0.000 0.427 81 V N -0.101 119.870 119.914 0.094 0.000 2.971 81 V HA 0.496 4.616 4.120 -0.000 0.000 0.309 81 V C -1.026 175.109 176.094 0.069 0.000 1.130 81 V CA -1.040 61.311 62.300 0.084 0.000 0.964 81 V CB 1.700 33.616 31.823 0.155 0.000 1.029 81 V HN 0.869 nan 8.190 nan 0.000 0.427 82 E N 2.126 122.335 120.200 0.015 0.000 2.289 82 E HA 0.670 5.020 4.350 -0.000 0.000 0.278 82 E C 1.093 177.710 176.600 0.028 0.000 1.032 82 E CA 0.498 56.895 56.400 -0.005 0.000 0.854 82 E CB 1.817 31.489 29.700 -0.047 0.000 1.046 82 E HN 0.997 nan 8.360 nan 0.000 0.409 83 A N 2.753 125.606 122.820 0.055 0.000 1.902 83 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 83 A C 1.997 179.671 177.584 0.150 0.000 1.181 83 A CA 2.054 54.176 52.037 0.141 0.000 0.623 83 A CB -0.956 18.070 19.000 0.044 0.000 0.818 83 A HN 0.762 nan 8.150 nan 0.000 0.443 84 T N -1.795 112.772 114.554 0.022 0.000 3.051 84 T HA -0.084 4.266 4.350 -0.000 0.000 0.269 84 T C 1.579 176.221 174.700 -0.097 0.000 1.127 84 T CA 1.334 63.427 62.100 -0.013 0.000 1.107 84 T CB -0.335 68.509 68.868 -0.040 0.000 0.898 84 T HN 0.567 nan 8.240 nan 0.000 0.517 85 K N 0.675 120.925 120.400 -0.249 0.000 2.442 85 K HA -0.069 4.250 4.320 -0.000 0.000 0.199 85 K C 0.094 176.258 176.600 -0.728 0.000 1.044 85 K CA 0.923 56.881 56.287 -0.548 0.000 0.941 85 K CB -0.266 31.748 32.500 -0.811 0.000 0.759 85 K HN 0.551 nan 8.250 nan 0.000 0.472 86 F N 0.159 120.097 119.950 -0.019 0.000 2.735 86 F HA 0.211 4.738 4.527 -0.000 0.000 0.304 86 F C 0.547 176.335 175.800 -0.020 0.000 1.119 86 F CA -0.719 57.271 58.000 -0.018 0.000 1.280 86 F CB 0.330 39.319 39.000 -0.019 0.000 0.994 86 F HN -0.247 nan 8.300 nan 0.000 0.520 96 V N 3.733 123.594 119.914 -0.088 0.000 2.548 96 V HA -0.101 4.019 4.120 -0.000 0.000 0.249 96 V C 0.961 176.962 176.094 -0.156 0.000 1.055 96 V CA 2.129 64.185 62.300 -0.407 0.000 1.065 96 V CB -0.004 31.489 31.823 -0.549 0.000 0.681 96 V HN 0.700 nan 8.190 nan 0.000 0.462 97 D N 0.136 120.498 120.400 -0.064 0.000 2.309 97 D HA -0.130 4.510 4.640 -0.000 0.000 0.212 97 D C 2.330 178.647 176.300 0.028 0.000 0.968 97 D CA 1.426 55.416 54.000 -0.016 0.000 0.882 97 D CB -0.150 40.647 40.800 -0.006 0.000 0.918 97 D HN 0.663 nan 8.370 nan 0.000 0.503 98 S N 0.759 116.497 115.700 0.063 0.000 2.383 98 S HA -0.180 4.290 4.470 -0.000 0.000 0.229 98 S C 2.197 176.852 174.600 0.092 0.000 1.030 98 S CA 0.483 58.737 58.200 0.090 0.000 1.002 98 S CB -0.660 62.623 63.200 0.138 0.000 0.829 98 S HN 0.278 nan 8.310 nan 0.000 0.467 99 I N 1.285 121.920 120.570 0.108 0.000 2.145 99 I HA -0.209 3.961 4.170 -0.000 0.000 0.244 99 I C 2.246 178.397 176.117 0.056 0.000 1.075 99 I CA 1.454 62.812 61.300 0.097 0.000 1.332 99 I CB -0.453 37.602 38.000 0.093 0.000 1.033 99 I HN 0.335 nan 8.210 nan 0.000 0.410 100 I N 0.118 120.718 120.570 0.051 0.000 2.406 100 I HA -0.189 3.981 4.170 -0.000 0.000 0.249 100 I C 2.582 178.726 176.117 0.046 0.000 1.122 100 I CA 1.267 62.593 61.300 0.042 0.000 1.431 100 I CB -1.337 36.693 38.000 0.050 0.000 1.087 100 I HN 0.233 nan 8.210 nan 0.000 0.424 101 R N 0.924 121.455 120.500 0.052 0.000 2.091 101 R HA -0.202 4.138 4.340 -0.000 0.000 0.238 101 R C 1.834 178.174 176.300 0.066 0.000 1.136 101 R CA 1.851 57.986 56.100 0.059 0.000 0.959 101 R CB -0.009 30.321 30.300 0.050 0.000 0.856 101 R HN 0.291 nan 8.270 nan 0.000 0.437 102 D N 0.157 120.590 120.400 0.056 0.000 2.149 102 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 102 D C 1.732 178.055 176.300 0.038 0.000 0.972 102 D CA 0.657 54.687 54.000 0.050 0.000 0.835 102 D CB -0.152 40.675 40.800 0.045 0.000 0.966 102 D HN 0.141 nan 8.370 nan 0.000 0.476 103 L N 0.650 121.886 121.223 0.022 0.000 2.131 103 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 103 L C 1.989 178.869 176.870 0.018 0.000 1.092 103 L CA 1.594 56.434 54.840 0.000 0.000 0.759 103 L CB -0.665 41.377 42.059 -0.028 0.000 0.903 103 L HN -0.073 nan 8.230 nan 0.000 0.435 104 T N -0.928 113.651 114.554 0.040 0.000 2.857 104 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 104 T C 1.463 176.187 174.700 0.040 0.000 1.048 104 T CA 1.211 63.338 62.100 0.045 0.000 1.139 104 T CB -0.277 68.652 68.868 0.101 0.000 0.874 104 T HN 0.357 nan 8.240 nan 0.000 0.455 105 D N 0.988 121.444 120.400 0.093 0.000 2.123 105 D HA -0.080 4.560 4.640 -0.000 0.000 0.196 105 D C 2.340 178.664 176.300 0.039 0.000 0.992 105 D CA 1.008 55.071 54.000 0.105 0.000 0.833 105 D CB -0.416 40.450 40.800 0.110 0.000 0.954 105 D HN 0.289 nan 8.370 nan 0.000 0.455 106 S N 0.038 115.759 115.700 0.035 0.000 2.359 106 S HA -0.166 4.304 4.470 -0.000 0.000 0.224 106 S C 2.012 176.619 174.600 0.011 0.000 1.035 106 S CA 1.656 59.875 58.200 0.031 0.000 1.018 106 S CB -0.118 63.109 63.200 0.044 0.000 0.876 106 S HN 0.259 nan 8.310 nan 0.000 0.448 107 A N 0.867 123.684 122.820 -0.006 0.000 1.968 107 A HA 0.059 4.379 4.320 -0.000 0.000 0.217 107 A C 2.110 179.655 177.584 -0.064 0.000 1.169 107 A CA 1.689 53.711 52.037 -0.025 0.000 0.638 107 A CB -0.649 18.334 19.000 -0.027 0.000 0.812 107 A HN 0.609 nan 8.150 nan 0.000 0.446 108 M N 0.111 119.641 119.600 -0.116 0.000 2.229 108 M HA -0.054 4.426 4.480 -0.000 0.000 0.264 108 M C 1.778 178.027 176.300 -0.084 0.000 1.063 108 M CA 1.946 57.134 55.300 -0.187 0.000 1.114 108 M CB -0.465 31.895 32.600 -0.401 0.000 1.387 108 M HN 0.414 nan 8.290 nan 0.000 0.420 109 K N -0.823 119.555 120.400 -0.037 0.000 2.186 109 K HA -0.057 4.263 4.320 -0.000 0.000 0.202 109 K C 1.718 178.313 176.600 -0.008 0.000 1.052 109 K CA 0.818 57.100 56.287 -0.009 0.000 0.965 109 K CB -0.185 32.321 32.500 0.010 0.000 0.746 109 K HN 0.372 nan 8.250 nan 0.000 0.457 110 L N 0.627 121.844 121.223 -0.010 0.000 2.376 110 L HA 0.004 4.344 4.340 -0.000 0.000 0.219 110 L C 1.330 178.194 176.870 -0.011 0.000 1.133 110 L CA 0.995 55.832 54.840 -0.005 0.000 0.816 110 L CB 0.412 42.472 42.059 0.002 0.000 0.933 110 L HN -0.035 nan 8.230 nan 0.000 0.449 111 V N -1.447 118.453 119.914 -0.023 0.000 3.379 111 V HA 0.080 4.200 4.120 -0.000 0.000 0.249 111 V C 2.460 178.541 176.094 -0.021 0.000 1.184 111 V CA 0.712 62.998 62.300 -0.024 0.000 1.106 111 V CB 0.274 32.075 31.823 -0.038 0.000 0.826 111 V HN 0.372 nan 8.190 nan 0.000 0.465 112 R N 0.922 121.408 120.500 -0.022 0.000 2.075 112 R HA -0.192 4.148 4.340 -0.000 0.000 0.232 112 R C 2.200 178.496 176.300 -0.006 0.000 1.126 112 R CA 1.871 57.963 56.100 -0.012 0.000 0.963 112 R CB -0.473 29.823 30.300 -0.007 0.000 0.858 112 R HN 0.426 nan 8.270 nan 0.000 0.435 113 Q N 0.203 120.000 119.800 -0.005 0.000 2.268 113 Q HA -0.228 4.112 4.340 -0.000 0.000 0.210 113 Q C 1.652 177.651 176.000 -0.001 0.000 0.988 113 Q CA 2.108 57.910 55.803 -0.002 0.000 0.883 113 Q CB 0.028 28.765 28.738 -0.001 0.000 0.911 113 Q HN 0.590 nan 8.270 nan 0.000 0.430 114 Q N -1.042 118.756 119.800 -0.003 0.000 2.178 114 Q HA -0.004 4.336 4.340 -0.000 0.000 0.195 114 Q C 1.584 177.584 176.000 -0.001 0.000 0.960 114 Q CA 0.726 56.528 55.803 -0.002 0.000 0.843 114 Q CB 0.145 28.882 28.738 -0.002 0.000 0.927 114 Q HN 0.289 nan 8.270 nan 0.000 0.487 115 E N 0.511 120.710 120.200 -0.002 0.000 2.510 115 E HA -0.092 4.258 4.350 -0.000 0.000 0.202 115 E C 1.369 177.970 176.600 0.001 0.000 1.072 115 E CA 0.810 57.210 56.400 -0.000 0.000 0.883 115 E CB 0.240 29.939 29.700 -0.001 0.000 0.818 115 E HN 0.443 nan 8.360 nan 0.000 0.548 116 I N -0.773 119.798 120.570 0.001 0.000 4.032 116 I HA 0.039 4.209 4.170 -0.000 0.000 0.313 116 I C 2.056 178.174 176.117 0.002 0.000 1.272 116 I CA 0.258 61.559 61.300 0.003 0.000 1.307 116 I CB 0.139 38.141 38.000 0.003 0.000 1.155 116 I HN -0.093 nan 8.210 nan 0.000 0.431 117 A N 1.180 124.001 122.820 0.002 0.000 2.070 117 A HA -0.079 4.241 4.320 -0.000 0.000 0.220 117 A C 1.174 178.759 177.584 0.002 0.000 1.159 117 A CA 0.993 53.031 52.037 0.002 0.000 0.656 117 A CB -0.339 18.662 19.000 0.001 0.000 0.800 117 A HN 0.259 nan 8.150 nan 0.000 0.453 118 K N -0.032 120.370 120.400 0.002 0.000 2.090 118 K HA 0.254 4.574 4.320 -0.000 0.000 0.250 118 K C 0.075 176.676 176.600 0.003 0.000 1.004 118 K CA -0.599 55.690 56.287 0.003 0.000 0.919 118 K CB 0.444 32.945 32.500 0.003 0.000 1.045 118 K HN 0.327 nan 8.250 nan 0.000 0.471 232 A N 0.495 123.318 122.820 0.005 0.000 2.045 232 A HA 0.578 4.898 4.320 -0.000 0.000 0.298 232 A C -0.954 176.633 177.584 0.006 0.000 1.052 232 A CA -0.003 52.037 52.037 0.005 0.000 0.961 232 A CB 0.262 19.265 19.000 0.005 0.000 1.350 232 A HN 1.356 nan 8.150 nan 0.000 0.352 233 K N 2.284 122.688 120.400 0.006 0.000 3.174 233 K HA 0.406 4.726 4.320 -0.000 0.000 0.207 233 K C -0.564 176.040 176.600 0.006 0.000 1.190 233 K CA -0.095 56.196 56.287 0.006 0.000 1.054 233 K CB -0.130 32.374 32.500 0.006 0.000 1.154 233 K HN 0.626 nan 8.250 nan 0.000 0.495 234 L N 2.621 123.847 121.223 0.005 0.000 3.048 234 L HA 0.376 4.716 4.340 -0.000 0.000 0.234 234 L C -0.135 176.738 176.870 0.005 0.000 1.318 234 L CA -0.041 54.802 54.840 0.005 0.000 1.109 234 L CB -0.025 42.036 42.059 0.004 0.000 1.480 234 L HN 0.382 nan 8.230 nan 0.000 0.495 235 I N -0.599 119.975 120.570 0.007 0.000 5.140 235 I HA 0.166 4.336 4.170 -0.000 0.000 0.235 235 I C 0.526 176.649 176.117 0.009 0.000 0.959 235 I CA -0.432 60.873 61.300 0.008 0.000 1.873 235 I CB 0.060 38.066 38.000 0.010 0.000 1.501 235 I HN 0.324 nan 8.210 nan 0.000 0.467 236 N N 1.513 120.219 118.700 0.011 0.000 2.522 236 N HA -0.107 4.633 4.740 -0.000 0.000 0.281 236 N C -2.120 173.399 175.510 0.015 0.000 1.267 236 N CA -0.036 53.021 53.050 0.012 0.000 0.675 236 N CB -0.098 38.395 38.487 0.009 0.000 0.890 236 N HN 0.078 nan 8.380 nan 0.000 0.542 237 P HA -0.213 nan 4.420 nan 0.000 0.214 237 P C 1.367 178.686 177.300 0.031 0.000 1.169 237 P CA 1.849 64.967 63.100 0.030 0.000 0.908 237 P CB 0.044 31.767 31.700 0.037 0.000 0.791 238 E N 0.076 120.293 120.200 0.028 0.000 2.172 238 E HA -0.313 4.037 4.350 -0.000 0.000 0.213 238 E C 1.551 178.163 176.600 0.021 0.000 1.051 238 E CA 1.877 58.293 56.400 0.026 0.000 0.860 238 E CB -0.318 29.393 29.700 0.019 0.000 0.755 238 E HN 0.380 nan 8.360 nan 0.000 0.462 239 E N -0.334 119.875 120.200 0.015 0.000 2.385 239 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 239 E C 2.013 178.616 176.600 0.005 0.000 1.013 239 E CA 0.202 56.608 56.400 0.010 0.000 0.866 239 E CB 0.080 29.784 29.700 0.007 0.000 0.832 239 E HN 0.237 nan 8.360 nan 0.000 0.500 240 L N 1.639 122.866 121.223 0.006 0.000 2.109 240 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 240 L C 1.849 178.707 176.870 -0.019 0.000 1.086 240 L CA 1.752 56.588 54.840 -0.005 0.000 0.760 240 L CB -0.042 42.016 42.059 -0.002 0.000 0.910 240 L HN -0.153 nan 8.230 nan 0.000 0.437 241 K N -0.768 119.632 120.400 -0.000 0.000 2.002 241 K HA -0.240 4.080 4.320 -0.000 0.000 0.209 241 K C 2.169 178.765 176.600 -0.006 0.000 1.048 241 K CA 1.678 57.964 56.287 -0.002 0.000 0.930 241 K CB -0.264 32.279 32.500 0.072 0.000 0.714 241 K HN 0.250 nan 8.250 nan 0.000 0.438 242 Q N 1.554 121.360 119.800 0.009 0.000 2.234 242 Q HA -0.176 4.164 4.340 -0.000 0.000 0.206 242 Q C 1.772 177.770 176.000 -0.002 0.000 0.980 242 Q CA 1.671 57.480 55.803 0.009 0.000 0.869 242 Q CB 0.022 28.766 28.738 0.010 0.000 0.912 242 Q HN 0.154 nan 8.270 nan 0.000 0.436 243 K N -1.263 119.130 120.400 -0.011 0.000 2.062 243 K HA -0.049 4.271 4.320 -0.000 0.000 0.205 243 K C 1.836 178.421 176.600 -0.024 0.000 1.051 243 K CA 1.049 57.328 56.287 -0.015 0.000 0.941 243 K CB -0.195 32.296 32.500 -0.015 0.000 0.719 243 K HN 0.253 nan 8.250 nan 0.000 0.440 244 A N 1.292 124.082 122.820 -0.049 0.000 1.872 244 A HA -0.085 4.235 4.320 -0.000 0.000 0.214 244 A C 2.037 179.595 177.584 -0.043 0.000 1.187 244 A CA 1.128 53.124 52.037 -0.067 0.000 0.614 244 A CB -0.589 18.325 19.000 -0.143 0.000 0.826 244 A HN 0.312 nan 8.150 nan 0.000 0.442 245 I N 0.090 120.639 120.570 -0.034 0.000 2.381 245 I HA -0.299 3.871 4.170 -0.000 0.000 0.255 245 I C 1.781 177.905 176.117 0.011 0.000 1.140 245 I CA 1.516 62.817 61.300 0.001 0.000 1.404 245 I CB -0.298 37.715 38.000 0.022 0.000 1.075 245 I HN 0.368 nan 8.210 nan 0.000 0.433 246 D N 0.654 121.057 120.400 0.005 0.000 2.120 246 D HA -0.066 4.574 4.640 -0.000 0.000 0.202 246 D C 2.297 178.602 176.300 0.009 0.000 0.972 246 D CA 1.353 55.359 54.000 0.010 0.000 0.837 246 D CB -0.086 40.717 40.800 0.005 0.000 0.989 246 D HN 0.295 nan 8.370 nan 0.000 0.469 247 A N 1.074 123.894 122.820 0.001 0.000 1.971 247 A HA -0.221 4.099 4.320 -0.000 0.000 0.222 247 A C 2.515 180.104 177.584 0.007 0.000 1.182 247 A CA 1.779 53.817 52.037 0.003 0.000 0.649 247 A CB -0.839 18.158 19.000 -0.005 0.000 0.818 247 A HN 0.168 nan 8.150 nan 0.000 0.458 248 V N -0.544 119.373 119.914 0.006 0.000 2.239 248 V HA -0.231 3.889 4.120 -0.000 0.000 0.242 248 V C 2.336 178.442 176.094 0.019 0.000 1.038 248 V CA 2.091 64.395 62.300 0.008 0.000 1.002 248 V CB -1.005 30.824 31.823 0.010 0.000 0.641 248 V HN 0.631 nan 8.190 nan 0.000 0.449 249 E N -0.229 119.993 120.200 0.036 0.000 2.171 249 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 249 E C 2.369 179.012 176.600 0.071 0.000 0.997 249 E CA 1.303 57.743 56.400 0.066 0.000 0.810 249 E CB -0.057 29.688 29.700 0.076 0.000 0.738 249 E HN 0.585 nan 8.360 nan 0.000 0.467 250 Q N -0.052 119.768 119.800 0.034 0.000 2.036 250 Q HA 0.021 4.361 4.340 -0.000 0.000 0.195 250 Q C 0.983 176.996 176.000 0.021 0.000 0.971 250 Q CA 0.913 56.722 55.803 0.011 0.000 0.826 250 Q CB 0.089 28.826 28.738 -0.002 0.000 0.896 250 Q HN 0.353 nan 8.270 nan 0.000 0.449 251 N N 0.414 119.127 118.700 0.022 0.000 2.433 251 N HA 0.215 4.955 4.740 -0.000 0.000 0.270 251 N C 0.109 175.631 175.510 0.020 0.000 1.354 251 N CA 0.051 53.117 53.050 0.027 0.000 0.889 251 N CB 1.202 39.708 38.487 0.032 0.000 1.285 251 N HN -0.009 nan 8.380 nan 0.000 0.503 252 G N 0.805 109.605 108.800 0.000 0.000 2.527 252 G HA2 0.543 4.503 3.960 -0.000 0.000 0.248 252 G HA3 0.543 4.503 3.960 -0.000 0.000 0.248 252 G C -0.275 174.588 174.900 -0.061 0.000 1.231 252 G CA -0.244 44.841 45.100 -0.025 0.000 0.838 252 G HN 0.225 nan 8.290 nan 0.000 0.570 253 I N 0.958 121.503 120.570 -0.042 0.000 2.478 253 I HA 0.248 4.418 4.170 -0.000 0.000 0.287 253 I C -0.626 175.375 176.117 -0.194 0.000 1.042 253 I CA -0.804 60.468 61.300 -0.047 0.000 1.067 253 I CB 2.385 40.503 38.000 0.196 0.000 1.233 253 I HN 0.088 nan 8.210 nan 0.000 0.431 254 V N 6.237 125.958 119.914 -0.321 0.000 2.513 254 V HA 0.380 4.500 4.120 -0.000 0.000 0.299 254 V C -0.911 175.154 176.094 -0.049 0.000 1.035 254 V CA -0.618 61.508 62.300 -0.291 0.000 0.889 254 V CB 2.060 33.674 31.823 -0.348 0.000 0.988 254 V HN 0.474 nan 8.190 nan 0.000 0.440 255 F N 6.031 125.840 119.950 -0.235 0.000 2.366 255 F HA 0.598 5.125 4.527 -0.000 0.000 0.366 255 F C -0.183 175.628 175.800 0.018 0.000 1.096 255 F CA -0.668 57.306 58.000 -0.044 0.000 1.060 255 F CB 0.812 39.816 39.000 0.006 0.000 1.282 255 F HN 0.343 nan 8.300 nan 0.000 0.450 256 I N 5.321 125.684 120.570 -0.345 0.000 2.322 256 I HA 0.123 4.293 4.170 -0.000 0.000 0.292 256 I C -0.202 175.655 176.117 -0.434 0.000 1.060 256 I CA -0.155 61.005 61.300 -0.234 0.000 1.309 256 I CB 0.474 38.422 38.000 -0.087 0.000 1.415 256 I HN 0.492 nan 8.210 nan 0.000 0.492 257 D N 5.462 125.711 120.400 -0.251 0.000 2.253 257 D HA 0.125 4.765 4.640 -0.000 0.000 0.249 257 D C 0.042 176.288 176.300 -0.091 0.000 1.049 257 D CA -0.031 53.864 54.000 -0.175 0.000 0.929 257 D CB 0.816 41.656 40.800 0.067 0.000 1.176 257 D HN 0.464 nan 8.370 nan 0.000 0.437 258 E N 1.355 121.507 120.200 -0.080 0.000 2.183 258 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 258 E C 0.843 177.365 176.600 -0.131 0.000 1.364 258 E CA -0.056 56.284 56.400 -0.100 0.000 0.700 258 E CB -0.775 28.886 29.700 -0.065 0.000 1.106 258 E HN 0.523 nan 8.360 nan 0.000 0.347 259 I N 0.845 121.329 120.570 -0.144 0.000 2.676 259 I HA -0.202 3.968 4.170 -0.000 0.000 0.259 259 I C 2.043 178.032 176.117 -0.213 0.000 1.194 259 I CA 1.412 62.641 61.300 -0.118 0.000 1.473 259 I CB 0.012 37.984 38.000 -0.047 0.000 1.096 259 I HN 0.334 nan 8.210 nan 0.000 0.443 260 D N 0.478 120.598 120.400 -0.467 0.000 2.351 260 D HA -0.215 4.425 4.640 -0.000 0.000 0.216 260 D C 1.507 177.593 176.300 -0.356 0.000 0.968 260 D CA 0.706 54.254 54.000 -0.753 0.000 0.899 260 D CB -0.276 39.657 40.800 -1.445 0.000 0.907 260 D HN 0.232 nan 8.370 nan 0.000 0.514 261 K N 0.674 120.938 120.400 -0.226 0.000 2.418 261 K HA 0.103 4.423 4.320 -0.000 0.000 0.195 261 K C 1.724 178.272 176.600 -0.086 0.000 1.035 261 K CA 0.184 56.391 56.287 -0.133 0.000 1.003 261 K CB 0.159 32.601 32.500 -0.097 0.000 0.793 261 K HN 0.536 nan 8.250 nan 0.000 0.494 262 I N -2.412 118.111 120.570 -0.079 0.000 3.736 262 I HA 0.249 4.419 4.170 -0.000 0.000 0.338 262 I C -0.329 175.770 176.117 -0.031 0.000 1.558 262 I CA -0.625 60.652 61.300 -0.038 0.000 1.147 262 I CB -0.113 37.879 38.000 -0.013 0.000 1.275 262 I HN -0.271 nan 8.210 nan 0.000 0.454 263 C N 2.125 121.400 119.300 -0.042 0.000 2.364 263 C HA 0.667 5.127 4.460 -0.000 0.000 0.356 263 C C 1.138 176.125 174.990 -0.006 0.000 1.201 263 C CA -0.288 58.725 59.018 -0.009 0.000 2.227 263 C CB 1.359 29.105 27.740 0.009 0.000 2.387 263 C HN 0.664 nan 8.230 nan 0.000 0.546 264 K N 1.308 121.712 120.400 0.007 0.000 2.451 264 K HA 0.541 4.861 4.320 -0.000 0.000 0.280 264 K C -0.049 176.554 176.600 0.004 0.000 1.020 264 K CA 0.697 56.986 56.287 0.003 0.000 1.008 264 K CB -0.482 32.022 32.500 0.006 0.000 0.917 264 K HN 1.219 nan 8.250 nan 0.000 0.478 271 A N -0.580 122.236 122.820 -0.006 0.000 2.236 271 A HA 0.268 4.588 4.320 -0.000 0.000 0.214 271 A C 1.460 179.041 177.584 -0.005 0.000 1.287 271 A CA 1.490 53.524 52.037 -0.005 0.000 0.909 271 A CB -0.629 18.368 19.000 -0.005 0.000 0.839 271 A HN 0.688 nan 8.150 nan 0.000 0.486 272 D N -0.271 120.125 120.400 -0.006 0.000 2.354 272 D HA -0.146 4.494 4.640 -0.000 0.000 0.216 272 D C 1.681 177.978 176.300 -0.005 0.000 0.970 272 D CA 1.706 55.703 54.000 -0.006 0.000 0.905 272 D CB 0.021 40.818 40.800 -0.006 0.000 0.903 272 D HN 0.400 nan 8.370 nan 0.000 0.508 273 V N -3.439 116.472 119.914 -0.004 0.000 3.052 273 V HA 0.052 4.172 4.120 -0.000 0.000 0.254 273 V C 2.157 178.249 176.094 -0.002 0.000 1.100 273 V CA 0.967 63.264 62.300 -0.004 0.000 1.112 273 V CB -0.193 31.628 31.823 -0.005 0.000 0.738 273 V HN 0.004 nan 8.190 nan 0.000 0.469 274 S N 1.843 117.543 115.700 -0.000 0.000 2.382 274 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 274 S C 2.058 176.664 174.600 0.009 0.000 1.027 274 S CA 2.146 60.349 58.200 0.005 0.000 0.991 274 S CB -0.321 62.882 63.200 0.004 0.000 0.823 274 S HN 0.886 nan 8.310 nan 0.000 0.469 275 R N 1.632 122.134 120.500 0.004 0.000 2.075 275 R HA 0.163 4.503 4.340 -0.000 0.000 0.220 275 R C 2.079 178.379 176.300 -0.000 0.000 1.118 275 R CA 1.278 57.382 56.100 0.006 0.000 0.986 275 R CB -0.641 29.656 30.300 -0.004 0.000 0.884 275 R HN 0.331 nan 8.270 nan 0.000 0.439 276 E N 1.341 121.538 120.200 -0.005 0.000 2.219 276 E HA -0.150 4.200 4.350 -0.000 0.000 0.198 276 E C 1.894 178.486 176.600 -0.013 0.000 0.998 276 E CA 1.778 58.173 56.400 -0.009 0.000 0.818 276 E CB -0.395 29.301 29.700 -0.008 0.000 0.741 276 E HN 0.542 nan 8.360 nan 0.000 0.477 277 G N -0.112 108.683 108.800 -0.010 0.000 2.394 277 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.215 277 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.215 277 G C 1.647 176.534 174.900 -0.023 0.000 1.165 277 G CA 0.776 45.867 45.100 -0.014 0.000 0.784 277 G HN 0.250 nan 8.290 nan 0.000 0.535 278 V N 0.805 120.714 119.914 -0.008 0.000 2.453 278 V HA -0.309 3.811 4.120 -0.000 0.000 0.252 278 V C 2.878 178.937 176.094 -0.059 0.000 1.068 278 V CA 2.253 64.543 62.300 -0.016 0.000 1.070 278 V CB -0.670 31.178 31.823 0.042 0.000 0.664 278 V HN 0.458 nan 8.190 nan 0.000 0.461 279 Q N -0.475 119.298 119.800 -0.046 0.000 2.020 279 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 279 Q C 2.571 178.522 176.000 -0.081 0.000 0.982 279 Q CA 1.269 57.034 55.803 -0.062 0.000 0.838 279 Q CB -0.292 28.422 28.738 -0.041 0.000 0.899 279 Q HN 0.506 nan 8.270 nan 0.000 0.423 280 R N 0.934 121.395 120.500 -0.065 0.000 2.127 280 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 280 R C 1.482 177.729 176.300 -0.089 0.000 1.134 280 R CA 1.164 57.223 56.100 -0.068 0.000 0.975 280 R CB -0.336 29.934 30.300 -0.049 0.000 0.865 280 R HN 0.423 nan 8.270 nan 0.000 0.447 281 D N 0.441 120.780 120.400 -0.101 0.000 2.224 281 D HA -0.061 4.579 4.640 -0.000 0.000 0.205 281 D C 1.927 178.118 176.300 -0.182 0.000 0.965 281 D CA 0.692 54.613 54.000 -0.133 0.000 0.852 281 D CB 0.130 40.843 40.800 -0.144 0.000 0.947 281 D HN 0.209 nan 8.370 nan 0.000 0.494 282 L N 0.400 121.506 121.223 -0.195 0.000 2.341 282 L HA -0.001 4.339 4.340 -0.000 0.000 0.214 282 L C 2.462 179.192 176.870 -0.234 0.000 1.115 282 L CA 0.043 54.742 54.840 -0.235 0.000 0.820 282 L CB -0.064 41.855 42.059 -0.233 0.000 0.944 282 L HN -0.009 nan 8.230 nan 0.000 0.452 283 L N 0.252 121.366 121.223 -0.183 0.000 1.991 283 L HA -0.262 4.078 4.340 -0.000 0.000 0.221 283 L C -0.109 176.660 176.870 -0.169 0.000 1.079 283 L CA 2.113 56.851 54.840 -0.170 0.000 0.778 283 L CB -1.778 40.210 42.059 -0.118 0.000 0.893 283 L HN 0.211 nan 8.230 nan 0.000 0.437 284 P HA -0.234 nan 4.420 nan 0.000 0.217 284 P C 1.697 178.935 177.300 -0.102 0.000 1.162 284 P CA 1.559 64.600 63.100 -0.098 0.000 0.901 284 P CB 0.007 31.660 31.700 -0.078 0.000 0.793 285 L N -1.368 119.780 121.223 -0.125 0.000 1.970 285 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 285 L C 2.564 179.302 176.870 -0.219 0.000 1.071 285 L CA 1.819 56.615 54.840 -0.074 0.000 0.751 285 L CB -1.648 40.386 42.059 -0.042 0.000 0.889 285 L HN -0.150 nan 8.230 nan 0.000 0.432 286 V N -0.705 118.871 119.914 -0.565 0.000 2.295 286 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 286 V C 2.386 178.318 176.094 -0.271 0.000 1.049 286 V CA 1.827 63.699 62.300 -0.713 0.000 1.024 286 V CB -0.483 30.937 31.823 -0.671 0.000 0.648 286 V HN 0.498 nan 8.190 nan 0.000 0.447 287 E N -0.210 119.874 120.200 -0.195 0.000 2.516 287 E HA 0.175 4.525 4.350 -0.000 0.000 0.199 287 E C 0.840 177.389 176.600 -0.085 0.000 1.069 287 E CA 0.457 56.786 56.400 -0.118 0.000 0.876 287 E CB -0.083 29.557 29.700 -0.101 0.000 0.843 287 E HN 0.650 nan 8.360 nan 0.000 0.530 288 G N 0.626 109.386 108.800 -0.066 0.000 3.445 288 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.680 288 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.680 288 G C -0.209 174.677 174.900 -0.023 0.000 0.972 288 G CA 0.067 45.146 45.100 -0.035 0.000 0.798 288 G HN 0.394 nan 8.290 nan 0.000 0.461 289 S N 0.315 116.016 115.700 0.002 0.000 2.929 289 S HA 0.915 5.385 4.470 -0.000 0.000 0.311 289 S C -0.317 174.297 174.600 0.024 0.000 1.213 289 S CA 0.070 58.273 58.200 0.005 0.000 0.908 289 S CB 2.072 65.265 63.200 -0.011 0.000 1.287 289 S HN 1.392 nan 8.310 nan 0.000 0.594 290 T N 1.029 115.595 114.554 0.020 0.000 2.876 290 T HA 0.794 5.144 4.350 -0.000 0.000 0.289 290 T C -0.821 173.892 174.700 0.022 0.000 1.014 290 T CA -0.353 61.764 62.100 0.028 0.000 0.986 290 T CB 1.369 70.254 68.868 0.028 0.000 1.021 290 T HN 1.591 nan 8.240 nan 0.000 0.458 291 V N -0.356 119.575 119.914 0.028 0.000 2.971 291 V HA 0.890 5.010 4.120 -0.000 0.000 0.309 291 V C -0.373 175.738 176.094 0.028 0.000 1.130 291 V CA -0.851 61.462 62.300 0.023 0.000 0.964 291 V CB 2.016 33.853 31.823 0.023 0.000 1.029 291 V HN 0.805 nan 8.190 nan 0.000 0.427 292 S N 2.534 118.247 115.700 0.022 0.000 2.525 292 S HA 0.801 5.271 4.470 -0.000 0.000 0.278 292 S C 0.105 174.720 174.600 0.024 0.000 1.234 292 S CA 0.347 58.561 58.200 0.023 0.000 1.058 292 S CB 0.762 63.970 63.200 0.014 0.000 0.983 292 S HN 1.678 nan 8.310 nan 0.000 0.495 293 T N 0.910 115.483 114.554 0.033 0.000 2.930 293 T HA 0.446 4.796 4.350 -0.000 0.000 0.290 293 T C 0.691 175.380 174.700 -0.018 0.000 1.052 293 T CA -1.003 61.116 62.100 0.031 0.000 1.017 293 T CB 1.214 70.139 68.868 0.094 0.000 1.137 293 T HN 0.689 nan 8.240 nan 0.000 0.511 294 K N -0.181 120.153 120.400 -0.109 0.000 2.616 294 K HA -0.048 4.272 4.320 -0.000 0.000 0.192 294 K C 0.502 176.893 176.600 -0.348 0.000 1.031 294 K CA 0.793 56.944 56.287 -0.227 0.000 1.004 294 K CB -0.343 31.983 32.500 -0.291 0.000 0.810 294 K HN 0.644 nan 8.250 nan 0.000 0.497 295 H N -0.371 118.707 119.070 0.013 0.000 2.986 295 H HA 0.264 4.820 4.556 -0.000 0.000 0.267 295 H C 0.879 176.214 175.328 0.013 0.000 1.072 295 H CA 0.609 56.664 56.048 0.013 0.000 1.202 295 H CB 1.535 31.305 29.762 0.014 0.000 1.535 295 H HN 0.470 nan 8.280 nan 0.000 0.522 296 G N 0.658 109.517 108.800 0.099 0.000 2.325 296 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.285 296 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.285 296 G C -1.163 173.771 174.900 0.057 0.000 1.303 296 G CA -0.878 44.262 45.100 0.067 0.000 0.970 296 G HN -0.065 nan 8.290 nan 0.000 0.490 297 M N 1.000 120.628 119.600 0.046 0.000 2.264 297 M HA 0.616 5.096 4.480 -0.000 0.000 0.352 297 M C 0.484 176.813 176.300 0.048 0.000 1.173 297 M CA -0.794 54.531 55.300 0.042 0.000 1.075 297 M CB 0.705 33.324 32.600 0.032 0.000 1.621 297 M HN 1.359 nan 8.290 nan 0.000 0.457 298 V N 1.008 120.952 119.914 0.050 0.000 2.914 298 V HA 0.686 4.806 4.120 -0.000 0.000 0.314 298 V C -0.744 175.385 176.094 0.058 0.000 1.084 298 V CA -1.029 61.304 62.300 0.055 0.000 0.963 298 V CB 2.465 34.321 31.823 0.055 0.000 1.025 298 V HN 0.821 nan 8.190 nan 0.000 0.432 299 K N 1.899 122.342 120.400 0.071 0.000 2.206 299 K HA 0.453 4.773 4.320 -0.000 0.000 0.264 299 K C 0.575 177.224 176.600 0.083 0.000 0.967 299 K CA 0.047 56.380 56.287 0.078 0.000 0.844 299 K CB 1.903 34.466 32.500 0.104 0.000 1.099 299 K HN 0.947 nan 8.250 nan 0.000 0.441 300 T N -1.889 112.713 114.554 0.080 0.000 3.169 300 T HA 0.009 4.359 4.350 -0.000 0.000 0.250 300 T C 0.570 175.326 174.700 0.093 0.000 1.111 300 T CA 0.291 62.461 62.100 0.117 0.000 1.010 300 T CB -0.200 68.774 68.868 0.176 0.000 0.984 300 T HN 0.383 nan 8.240 nan 0.000 0.537 301 D N 1.718 122.125 120.400 0.012 0.000 2.182 301 D HA -0.087 4.553 4.640 -0.000 0.000 0.201 301 D C 1.036 177.131 176.300 -0.341 0.000 0.986 301 D CA 1.248 55.143 54.000 -0.175 0.000 0.847 301 D CB -0.141 40.510 40.800 -0.247 0.000 0.942 301 D HN 0.679 nan 8.370 nan 0.000 0.467 302 H N -1.186 117.906 119.070 0.037 0.000 2.512 302 H HA 0.243 4.799 4.556 -0.000 0.000 0.276 302 H C -0.215 175.118 175.328 0.009 0.000 1.126 302 H CA -0.564 55.497 56.048 0.021 0.000 1.060 302 H CB 0.580 30.346 29.762 0.005 0.000 1.646 302 H HN -0.024 nan 8.280 nan 0.000 0.571 303 I N 1.955 122.565 120.570 0.068 0.000 2.529 303 I HA -0.005 4.165 4.170 -0.000 0.000 0.284 303 I C 0.233 176.248 176.117 -0.171 0.000 1.082 303 I CA -0.614 60.613 61.300 -0.122 0.000 1.406 303 I CB 0.660 38.479 38.000 -0.303 0.000 1.405 303 I HN 0.168 nan 8.210 nan 0.000 0.548 304 L N 7.838 128.947 121.223 -0.191 0.000 2.265 304 L HA 0.457 4.797 4.340 -0.000 0.000 0.288 304 L C -1.055 175.687 176.870 -0.214 0.000 1.058 304 L CA 0.276 55.074 54.840 -0.069 0.000 0.809 304 L CB 0.318 42.386 42.059 0.016 0.000 1.179 304 L HN 0.197 nan 8.230 nan 0.000 0.429 305 F N 5.835 125.815 119.950 0.050 0.000 2.421 305 F HA 0.572 5.099 4.527 -0.000 0.000 0.337 305 F C 0.122 175.958 175.800 0.061 0.000 1.105 305 F CA -0.371 57.652 58.000 0.039 0.000 1.049 305 F CB 1.332 40.331 39.000 -0.001 0.000 1.139 305 F HN 0.275 nan 8.300 nan 0.000 0.479 306 I N 3.206 123.917 120.570 0.235 0.000 2.439 306 I HA 0.535 4.705 4.170 -0.000 0.000 0.283 306 I C -0.586 175.524 176.117 -0.011 0.000 1.023 306 I CA -0.671 60.749 61.300 0.200 0.000 1.100 306 I CB 1.492 39.725 38.000 0.388 0.000 1.238 306 I HN 0.659 nan 8.210 nan 0.000 0.445 307 A N 4.697 127.499 122.820 -0.029 0.000 2.325 307 A HA 0.872 5.192 4.320 -0.000 0.000 0.333 307 A C -0.158 177.357 177.584 -0.115 0.000 1.155 307 A CA -0.441 51.498 52.037 -0.162 0.000 0.814 307 A CB 1.364 20.338 19.000 -0.043 0.000 1.206 307 A HN 0.700 nan 8.150 nan 0.000 0.482 308 S N 0.390 115.967 115.700 -0.205 0.000 2.568 308 S HA 0.942 5.412 4.470 -0.000 0.000 0.293 308 S C -0.221 174.405 174.600 0.044 0.000 1.089 308 S CA -0.125 58.078 58.200 0.004 0.000 0.945 308 S CB 1.842 65.087 63.200 0.074 0.000 1.077 308 S HN 2.140 nan 8.310 nan 0.000 0.485 309 G N -0.678 108.216 108.800 0.158 0.000 2.632 309 G HA2 0.657 4.617 3.960 -0.000 0.000 0.292 309 G HA3 0.657 4.617 3.960 -0.000 0.000 0.292 309 G C 0.117 175.115 174.900 0.164 0.000 1.465 309 G CA -0.229 44.882 45.100 0.018 0.000 0.824 309 G HN 1.128 nan 8.290 nan 0.000 0.509 310 A N 0.039 122.858 122.820 -0.001 0.000 1.911 310 A HA 0.567 4.887 4.320 -0.000 0.000 0.212 310 A C 0.913 178.628 177.584 0.218 0.000 1.189 310 A CA 0.773 52.868 52.037 0.098 0.000 0.639 310 A CB -0.568 18.445 19.000 0.021 0.000 0.839 310 A HN 1.486 nan 8.150 nan 0.000 0.449 311 F N -0.305 119.650 119.950 0.008 0.000 2.807 311 F HA -0.265 4.262 4.527 0.000 0.000 0.297 311 F C 1.220 177.023 175.800 0.004 0.000 1.024 311 F CA 0.953 58.955 58.000 0.004 0.000 1.008 311 F CB -2.051 36.952 39.000 0.004 0.000 1.142 311 F HN 0.436 nan 8.300 nan 0.000 0.829 312 Q N -0.111 119.743 119.800 0.091 0.000 2.123 312 Q HA -0.026 4.314 4.340 -0.000 0.000 0.196 312 Q C 2.118 178.154 176.000 0.060 0.000 0.958 312 Q CA 1.645 57.488 55.803 0.066 0.000 0.841 312 Q CB 0.060 28.814 28.738 0.026 0.000 0.915 312 Q HN 0.643 nan 8.270 nan 0.000 0.455 313 V N -2.071 117.869 119.914 0.043 0.000 2.690 313 V HA 0.342 4.462 4.120 -0.000 0.000 0.240 313 V C 0.998 177.132 176.094 0.068 0.000 1.078 313 V CA 0.218 62.541 62.300 0.038 0.000 1.102 313 V CB -0.579 31.250 31.823 0.010 0.000 0.800 313 V HN 0.132 nan 8.190 nan 0.000 0.479 314 A N 1.036 123.908 122.820 0.087 0.000 2.322 314 A HA 0.704 5.024 4.320 -0.000 0.000 0.269 314 A C 0.257 178.038 177.584 0.329 0.000 1.094 314 A CA -0.488 51.642 52.037 0.155 0.000 0.807 314 A CB 0.369 19.430 19.000 0.102 0.000 1.047 314 A HN 0.589 nan 8.150 nan 0.000 0.487 315 R N 1.241 121.886 120.500 0.242 0.000 2.674 315 R HA 0.401 4.741 4.340 -0.000 0.000 0.266 315 R C -2.036 174.313 176.300 0.082 0.000 1.016 315 R CA -1.714 54.463 56.100 0.127 0.000 1.062 315 R CB 0.766 31.084 30.300 0.031 0.000 1.142 315 R HN 0.395 nan 8.270 nan 0.000 0.517 316 P HA -0.113 nan 4.420 nan 0.000 0.221 316 P C 0.500 177.761 177.300 -0.066 0.000 1.150 316 P CA 1.050 63.943 63.100 -0.344 0.000 0.800 316 P CB 0.265 31.608 31.700 -0.595 0.000 0.787 317 S N -1.808 113.857 115.700 -0.058 0.000 2.660 317 S HA -0.042 4.428 4.470 -0.000 0.000 0.228 317 S C 0.948 175.555 174.600 0.013 0.000 0.966 317 S CA 0.643 58.829 58.200 -0.023 0.000 0.940 317 S CB -0.874 62.309 63.200 -0.028 0.000 0.773 317 S HN 0.050 nan 8.310 nan 0.000 0.535 318 D N 0.850 121.281 120.400 0.052 0.000 2.369 318 D HA 0.349 4.989 4.640 -0.000 0.000 0.211 318 D C 0.270 176.606 176.300 0.060 0.000 1.077 318 D CA -0.031 54.005 54.000 0.061 0.000 0.842 318 D CB 0.122 40.975 40.800 0.089 0.000 0.947 318 D HN 0.405 nan 8.370 nan 0.000 0.509 319 L N 0.960 122.220 121.223 0.063 0.000 2.468 319 L HA 0.332 4.672 4.340 -0.000 0.000 0.254 319 L C 0.906 177.784 176.870 0.013 0.000 1.171 319 L CA -1.012 53.855 54.840 0.046 0.000 0.809 319 L CB 0.704 42.795 42.059 0.054 0.000 1.155 319 L HN -0.010 nan 8.230 nan 0.000 0.473 320 I N -1.781 118.788 120.570 -0.002 0.000 2.634 320 I HA 0.135 4.305 4.170 -0.000 0.000 0.284 320 I C -1.891 174.214 176.117 -0.019 0.000 1.124 320 I CA -1.549 59.743 61.300 -0.013 0.000 1.417 320 I CB 0.306 38.292 38.000 -0.022 0.000 1.396 320 I HN 0.394 nan 8.210 nan 0.000 0.571 321 P HA -0.185 nan 4.420 nan 0.000 0.214 321 P C 1.154 178.435 177.300 -0.031 0.000 1.163 321 P CA 1.607 64.693 63.100 -0.023 0.000 0.889 321 P CB 0.124 31.812 31.700 -0.020 0.000 0.790 322 E N -0.973 119.206 120.200 -0.035 0.000 2.136 322 E HA -0.215 4.135 4.350 -0.000 0.000 0.202 322 E C 1.833 178.400 176.600 -0.056 0.000 1.019 322 E CA 1.166 57.539 56.400 -0.045 0.000 0.819 322 E CB -1.113 28.558 29.700 -0.049 0.000 0.739 322 E HN 0.165 nan 8.360 nan 0.000 0.458 323 L N 0.210 121.400 121.223 -0.056 0.000 2.202 323 L HA -0.007 4.333 4.340 -0.000 0.000 0.205 323 L C 2.201 179.042 176.870 -0.049 0.000 1.083 323 L CA 1.453 56.253 54.840 -0.067 0.000 0.790 323 L CB -0.356 41.663 42.059 -0.066 0.000 0.942 323 L HN 0.115 nan 8.230 nan 0.000 0.452 324 Q N -0.847 118.933 119.800 -0.033 0.000 2.364 324 Q HA -0.113 4.227 4.340 -0.000 0.000 0.209 324 Q C 1.591 177.572 176.000 -0.031 0.000 0.977 324 Q CA 1.430 57.217 55.803 -0.028 0.000 0.885 324 Q CB -0.197 28.527 28.738 -0.023 0.000 0.941 324 Q HN 0.555 nan 8.270 nan 0.000 0.464 325 G N -0.414 108.366 108.800 -0.034 0.000 2.887 325 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.211 325 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.211 325 G C 1.251 176.132 174.900 -0.032 0.000 1.152 325 G CA -0.335 44.747 45.100 -0.030 0.000 0.769 325 G HN 0.069 nan 8.290 nan 0.000 0.541 326 R N 0.015 120.489 120.500 -0.043 0.000 2.310 326 R HA 0.266 4.606 4.340 -0.000 0.000 0.202 326 R C 0.239 176.523 176.300 -0.028 0.000 0.933 326 R CA 0.061 56.132 56.100 -0.048 0.000 1.054 326 R CB -0.026 30.221 30.300 -0.088 0.000 0.985 326 R HN 0.307 nan 8.270 nan 0.000 0.489 327 L N 1.622 122.832 121.223 -0.021 0.000 2.581 327 L HA 0.275 4.615 4.340 -0.000 0.000 0.241 327 L C -1.793 175.074 176.870 -0.005 0.000 1.265 327 L CA -1.549 53.290 54.840 -0.002 0.000 0.954 327 L CB 1.491 43.547 42.059 -0.004 0.000 1.269 327 L HN -0.192 nan 8.230 nan 0.000 0.475 328 P HA -0.117 nan 4.420 nan 0.000 0.213 328 P C 0.674 177.975 177.300 0.001 0.000 1.170 328 P CA 1.045 64.145 63.100 -0.000 0.000 0.893 328 P CB 0.347 32.052 31.700 0.008 0.000 0.784 329 I N 1.115 121.694 120.570 0.015 0.000 2.494 329 I HA 0.041 4.211 4.170 -0.000 0.000 0.289 329 I C 0.526 176.650 176.117 0.011 0.000 1.106 329 I CA -0.107 61.203 61.300 0.017 0.000 1.369 329 I CB 0.029 38.050 38.000 0.034 0.000 1.410 329 I HN -0.110 nan 8.210 nan 0.000 0.523 330 R N 6.165 126.662 120.500 -0.006 0.000 2.338 330 R HA 0.606 4.946 4.340 -0.000 0.000 0.317 330 R C -0.837 175.459 176.300 -0.007 0.000 0.968 330 R CA -0.782 55.305 56.100 -0.022 0.000 0.849 330 R CB 2.044 32.310 30.300 -0.057 0.000 1.128 330 R HN 0.410 nan 8.270 nan 0.000 0.448 331 V N 1.758 121.677 119.914 0.008 0.000 2.686 331 V HA 0.359 4.479 4.120 -0.000 0.000 0.306 331 V C -0.760 175.349 176.094 0.026 0.000 1.065 331 V CA -0.768 61.544 62.300 0.020 0.000 0.894 331 V CB 2.233 34.078 31.823 0.037 0.000 1.004 331 V HN 0.840 nan 8.190 nan 0.000 0.424 332 E N 4.637 124.849 120.200 0.020 0.000 2.197 332 E HA 0.598 4.948 4.350 -0.000 0.000 0.281 332 E C -1.477 175.146 176.600 0.038 0.000 0.995 332 E CA -0.641 55.775 56.400 0.027 0.000 0.808 332 E CB 1.603 31.311 29.700 0.012 0.000 1.093 332 E HN 0.682 nan 8.360 nan 0.000 0.394 333 L N 3.112 124.367 121.223 0.053 0.000 2.334 333 L HA 0.383 4.723 4.340 -0.000 0.000 0.275 333 L C 0.357 177.255 176.870 0.046 0.000 1.036 333 L CA -0.379 54.493 54.840 0.053 0.000 0.807 333 L CB 1.833 43.934 42.059 0.070 0.000 1.231 333 L HN 0.654 nan 8.230 nan 0.000 0.438 334 T N -0.464 114.111 114.554 0.035 0.000 2.902 334 T HA 0.779 5.129 4.350 -0.000 0.000 0.280 334 T C 0.113 174.829 174.700 0.028 0.000 0.992 334 T CA -0.759 61.357 62.100 0.027 0.000 1.015 334 T CB 1.300 70.176 68.868 0.014 0.000 1.044 334 T HN 0.703 nan 8.240 nan 0.000 0.520 335 A N 1.761 124.595 122.820 0.024 0.000 2.371 335 A HA 0.571 4.891 4.320 -0.000 0.000 0.257 335 A C -0.116 177.464 177.584 -0.008 0.000 1.089 335 A CA -0.719 51.331 52.037 0.022 0.000 0.794 335 A CB -0.184 18.832 19.000 0.027 0.000 1.029 335 A HN 0.696 nan 8.150 nan 0.000 0.488 336 L N 1.913 123.110 121.223 -0.043 0.000 2.349 336 L HA 0.383 4.723 4.340 -0.000 0.000 0.275 336 L C 1.093 177.797 176.870 -0.277 0.000 1.115 336 L CA 0.554 55.290 54.840 -0.173 0.000 0.820 336 L CB 0.963 42.905 42.059 -0.195 0.000 1.135 336 L HN 0.874 nan 8.230 nan 0.000 0.445 337 S N 1.980 117.507 115.700 -0.289 0.000 2.722 337 S HA 0.679 5.149 4.470 -0.000 0.000 0.292 337 S C 1.204 175.496 174.600 -0.512 0.000 1.135 337 S CA -0.159 57.864 58.200 -0.295 0.000 1.003 337 S CB 1.391 64.447 63.200 -0.240 0.000 1.067 337 S HN 0.717 nan 8.310 nan 0.000 0.546 338 A N 1.884 124.266 122.820 -0.731 0.000 1.896 338 A HA -0.055 4.265 4.320 -0.000 0.000 0.220 338 A C 2.442 179.912 177.584 -0.189 0.000 1.206 338 A CA 2.620 54.400 52.037 -0.429 0.000 0.647 338 A CB -1.898 16.759 19.000 -0.572 0.000 0.828 338 A HN 1.598 nan 8.150 nan 0.000 0.455 339 A N -0.640 122.047 122.820 -0.222 0.000 1.986 339 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 339 A C 1.791 179.330 177.584 -0.076 0.000 1.171 339 A CA 1.970 53.935 52.037 -0.119 0.000 0.640 339 A CB -0.577 18.350 19.000 -0.122 0.000 0.811 339 A HN 0.586 nan 8.150 nan 0.000 0.451 340 D N -1.049 119.276 120.400 -0.125 0.000 2.123 340 D HA -0.072 4.568 4.640 -0.000 0.000 0.200 340 D C 1.643 177.974 176.300 0.053 0.000 0.976 340 D CA 0.872 54.830 54.000 -0.070 0.000 0.831 340 D CB -0.341 40.380 40.800 -0.131 0.000 0.974 340 D HN 0.379 nan 8.370 nan 0.000 0.469 341 F N 2.086 122.042 119.950 0.010 0.000 2.069 341 F HA -0.131 4.396 4.527 0.000 0.000 0.298 341 F C 2.426 178.215 175.800 -0.018 0.000 1.113 341 F CA 0.724 58.731 58.000 0.012 0.000 1.214 341 F CB -1.039 37.985 39.000 0.040 0.000 0.978 341 F HN 0.005 nan 8.300 nan 0.000 0.474 342 E N -0.285 120.020 120.200 0.175 0.000 2.136 342 E HA -0.283 4.067 4.350 -0.000 0.000 0.202 342 E C 2.288 178.910 176.600 0.037 0.000 1.019 342 E CA 1.827 58.268 56.400 0.069 0.000 0.819 342 E CB -0.199 29.519 29.700 0.030 0.000 0.739 342 E HN 0.443 nan 8.360 nan 0.000 0.458 343 R N 0.006 120.532 120.500 0.042 0.000 2.093 343 R HA 0.032 4.372 4.340 -0.000 0.000 0.224 343 R C 2.449 178.765 176.300 0.026 0.000 1.101 343 R CA 0.764 56.877 56.100 0.023 0.000 0.979 343 R CB -0.141 30.169 30.300 0.015 0.000 0.877 343 R HN 0.197 nan 8.270 nan 0.000 0.441 344 I N 0.874 121.482 120.570 0.064 0.000 2.361 344 I HA -0.234 3.936 4.170 -0.000 0.000 0.251 344 I C 1.960 178.079 176.117 0.003 0.000 1.133 344 I CA 0.709 62.044 61.300 0.059 0.000 1.413 344 I CB -0.147 37.934 38.000 0.135 0.000 1.073 344 I HN 0.127 nan 8.210 nan 0.000 0.424 345 L N 0.647 121.861 121.223 -0.014 0.000 2.141 345 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 345 L C 2.480 179.282 176.870 -0.114 0.000 1.094 345 L CA 2.451 57.234 54.840 -0.094 0.000 0.763 345 L CB -0.949 41.049 42.059 -0.102 0.000 0.908 345 L HN 0.446 nan 8.230 nan 0.000 0.437 346 T N -6.786 107.727 114.554 -0.068 0.000 3.028 346 T HA 0.084 4.434 4.350 -0.000 0.000 0.250 346 T C 1.528 176.212 174.700 -0.026 0.000 0.979 346 T CA 0.025 62.089 62.100 -0.060 0.000 1.004 346 T CB -0.041 68.798 68.868 -0.048 0.000 1.120 346 T HN 0.206 nan 8.240 nan 0.000 0.482 347 E N 2.131 122.323 120.200 -0.013 0.000 2.017 347 E HA 0.057 4.407 4.350 -0.000 0.000 0.193 347 E C -1.491 175.112 176.600 0.006 0.000 0.997 347 E CA 0.439 56.837 56.400 -0.003 0.000 0.804 347 E CB -1.522 28.174 29.700 -0.007 0.000 0.757 347 E HN 0.436 nan 8.360 nan 0.000 0.448 348 P HA -0.129 nan 4.420 nan 0.000 0.268 348 P C -0.746 176.584 177.300 0.050 0.000 1.189 348 P CA 0.872 63.963 63.100 -0.016 0.000 0.771 348 P CB 0.203 31.909 31.700 0.011 0.000 0.822 349 H N 1.717 120.686 119.070 -0.168 0.000 2.955 349 H HA 0.285 4.841 4.556 0.000 0.000 0.290 349 H C 0.777 176.083 175.328 -0.038 0.000 1.047 349 H CA 0.185 56.156 56.048 -0.128 0.000 1.484 349 H CB 0.022 29.661 29.762 -0.205 0.000 1.501 349 H HN 0.637 nan 8.280 nan 0.000 0.521 350 A N 3.155 126.007 122.820 0.053 0.000 2.971 350 A HA -0.201 4.119 4.320 -0.000 0.000 0.280 350 A C 0.943 178.531 177.584 0.005 0.000 1.430 350 A CA 0.392 52.441 52.037 0.020 0.000 0.749 350 A CB -2.069 16.957 19.000 0.043 0.000 1.038 350 A HN 0.743 nan 8.150 nan 0.000 0.510 351 S N -0.676 115.017 115.700 -0.013 0.000 2.606 351 S HA 0.597 5.067 4.470 -0.000 0.000 0.257 351 S C 1.431 175.977 174.600 -0.091 0.000 1.327 351 S CA -0.118 58.055 58.200 -0.046 0.000 0.984 351 S CB 0.594 63.762 63.200 -0.054 0.000 0.941 351 S HN 0.790 nan 8.310 nan 0.000 0.576 352 L N 0.819 121.958 121.223 -0.141 0.000 2.046 352 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 352 L C 3.173 179.983 176.870 -0.100 0.000 1.077 352 L CA 1.839 56.579 54.840 -0.166 0.000 0.747 352 L CB -1.316 40.617 42.059 -0.210 0.000 0.896 352 L HN 1.055 nan 8.230 nan 0.000 0.432 353 T N -3.277 111.164 114.554 -0.189 0.000 2.777 353 T HA -0.268 4.082 4.350 -0.000 0.000 0.266 353 T C 1.653 176.354 174.700 0.003 0.000 1.040 353 T CA 1.364 63.305 62.100 -0.265 0.000 1.141 353 T CB -0.350 68.166 68.868 -0.588 0.000 0.868 353 T HN 0.387 nan 8.240 nan 0.000 0.444 354 E N 1.002 121.188 120.200 -0.024 0.000 2.153 354 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 354 E C 2.405 179.014 176.600 0.015 0.000 0.988 354 E CA 1.012 57.422 56.400 0.015 0.000 0.811 354 E CB -0.157 29.535 29.700 -0.013 0.000 0.746 354 E HN 0.688 nan 8.360 nan 0.000 0.466 355 Q N -0.721 119.054 119.800 -0.043 0.000 2.016 355 Q HA -0.166 4.174 4.340 -0.000 0.000 0.200 355 Q C 1.956 177.901 176.000 -0.092 0.000 0.978 355 Q CA 1.670 57.406 55.803 -0.112 0.000 0.833 355 Q CB -0.205 28.390 28.738 -0.240 0.000 0.895 355 Q HN 0.436 nan 8.270 nan 0.000 0.427 356 Y N 1.137 121.476 120.300 0.066 0.000 2.097 356 Y HA -0.261 4.289 4.550 -0.000 0.000 0.282 356 Y C 2.437 178.408 175.900 0.119 0.000 1.152 356 Y CA 1.271 59.436 58.100 0.109 0.000 1.136 356 Y CB -0.030 38.540 38.460 0.183 0.000 0.975 356 Y HN 0.022 nan 8.280 nan 0.000 0.498 357 K N -0.007 120.587 120.400 0.323 0.000 2.032 357 K HA -0.345 3.975 4.320 -0.000 0.000 0.218 357 K C 2.341 179.014 176.600 0.122 0.000 1.054 357 K CA 1.683 58.096 56.287 0.210 0.000 0.941 357 K CB -0.590 32.026 32.500 0.194 0.000 0.720 357 K HN 0.351 nan 8.250 nan 0.000 0.449 358 A N 1.347 124.218 122.820 0.085 0.000 1.892 358 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 358 A C 2.114 179.724 177.584 0.044 0.000 1.188 358 A CA 1.409 53.472 52.037 0.043 0.000 0.631 358 A CB -0.579 18.428 19.000 0.013 0.000 0.822 358 A HN 0.171 nan 8.150 nan 0.000 0.447 359 L N -1.104 120.151 121.223 0.053 0.000 2.005 359 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 359 L C 2.769 179.686 176.870 0.079 0.000 1.072 359 L CA 1.643 56.518 54.840 0.057 0.000 0.744 359 L CB -1.108 40.987 42.059 0.060 0.000 0.895 359 L HN 0.384 nan 8.230 nan 0.000 0.433 360 M N -0.413 119.256 119.600 0.115 0.000 2.202 360 M HA -0.152 4.328 4.480 -0.000 0.000 0.262 360 M C 2.476 178.807 176.300 0.052 0.000 1.063 360 M CA 1.580 56.933 55.300 0.088 0.000 1.097 360 M CB -1.512 31.146 32.600 0.095 0.000 1.382 360 M HN 0.242 nan 8.290 nan 0.000 0.413 361 A N 0.430 123.279 122.820 0.049 0.000 1.917 361 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 361 A C 2.311 179.908 177.584 0.021 0.000 1.182 361 A CA 2.468 54.524 52.037 0.030 0.000 0.633 361 A CB -1.213 17.804 19.000 0.029 0.000 0.819 361 A HN 0.539 nan 8.150 nan 0.000 0.448 362 T N -0.001 114.567 114.554 0.023 0.000 2.788 362 T HA -0.100 4.250 4.350 -0.000 0.000 0.268 362 T C 1.432 176.138 174.700 0.010 0.000 1.044 362 T CA 1.358 63.468 62.100 0.015 0.000 1.139 362 T CB -0.214 68.664 68.868 0.016 0.000 0.867 362 T HN 0.455 nan 8.240 nan 0.000 0.454 363 E N 0.594 120.802 120.200 0.014 0.000 2.511 363 E HA 0.148 4.498 4.350 -0.000 0.000 0.196 363 E C 1.622 178.221 176.600 -0.002 0.000 1.066 363 E CA 0.399 56.801 56.400 0.003 0.000 0.871 363 E CB -0.395 29.307 29.700 0.003 0.000 0.863 363 E HN 0.660 nan 8.360 nan 0.000 0.520 364 G N 0.604 109.406 108.800 0.003 0.000 2.136 364 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.242 364 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.242 364 G C 0.273 175.172 174.900 -0.001 0.000 0.989 364 G CA 0.387 45.487 45.100 -0.000 0.000 0.682 364 G HN 0.158 nan 8.290 nan 0.000 0.522 365 V N 0.961 120.878 119.914 0.005 0.000 2.532 365 V HA 0.561 4.681 4.120 -0.000 0.000 0.295 365 V C 0.334 176.432 176.094 0.005 0.000 1.041 365 V CA -1.076 61.225 62.300 0.002 0.000 0.926 365 V CB 1.908 33.734 31.823 0.005 0.000 0.992 365 V HN 0.406 nan 8.190 nan 0.000 0.457 366 N N 4.313 123.010 118.700 -0.005 0.000 2.424 366 N HA 0.459 5.199 4.740 -0.000 0.000 0.271 366 N C -1.260 174.233 175.510 -0.027 0.000 0.985 366 N CA -0.293 52.754 53.050 -0.007 0.000 0.921 366 N CB 1.776 40.258 38.487 -0.007 0.000 1.149 366 N HN 0.800 nan 8.380 nan 0.000 0.492 367 I N 2.274 122.823 120.570 -0.035 0.000 2.693 367 I HA 0.716 4.886 4.170 -0.000 0.000 0.303 367 I C -1.115 174.914 176.117 -0.146 0.000 1.025 367 I CA -0.654 60.577 61.300 -0.116 0.000 1.086 367 I CB 1.806 39.715 38.000 -0.152 0.000 1.268 367 I HN 0.622 nan 8.210 nan 0.000 0.440 368 A N 5.894 128.557 122.820 -0.262 0.000 2.455 368 A HA 0.697 5.017 4.320 -0.000 0.000 0.300 368 A C -1.743 175.655 177.584 -0.309 0.000 1.040 368 A CA -0.359 51.574 52.037 -0.175 0.000 0.697 368 A CB 0.860 19.827 19.000 -0.056 0.000 1.265 368 A HN 0.545 nan 8.150 nan 0.000 0.407 369 F N 1.556 121.521 119.950 0.025 0.000 2.420 369 F HA 0.526 5.053 4.527 0.000 0.000 0.342 369 F C 1.384 177.196 175.800 0.019 0.000 1.113 369 F CA -0.059 57.952 58.000 0.018 0.000 1.059 369 F CB 2.143 41.146 39.000 0.006 0.000 1.128 369 F HN 0.626 nan 8.300 nan 0.000 0.475 370 T N -1.091 113.560 114.554 0.162 0.000 2.882 370 T HA 0.140 4.490 4.350 -0.000 0.000 0.287 370 T C 1.199 175.969 174.700 0.117 0.000 1.014 370 T CA -0.465 61.700 62.100 0.109 0.000 1.049 370 T CB 1.240 70.151 68.868 0.073 0.000 1.001 370 T HN 0.643 nan 8.240 nan 0.000 0.525 371 T N 1.508 116.109 114.554 0.079 0.000 2.635 371 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 371 T C 1.525 176.258 174.700 0.055 0.000 1.040 371 T CA 1.836 63.972 62.100 0.060 0.000 1.156 371 T CB -0.593 68.299 68.868 0.040 0.000 0.863 371 T HN 0.723 nan 8.240 nan 0.000 0.430 372 D N 0.994 121.424 120.400 0.051 0.000 2.265 372 D HA -0.046 4.594 4.640 -0.000 0.000 0.208 372 D C 2.221 178.555 176.300 0.057 0.000 0.977 372 D CA 1.011 55.038 54.000 0.046 0.000 0.871 372 D CB -0.180 40.644 40.800 0.041 0.000 0.925 372 D HN 0.437 nan 8.370 nan 0.000 0.485 373 A N 0.816 123.685 122.820 0.081 0.000 1.832 373 A HA -0.122 4.198 4.320 -0.000 0.000 0.214 373 A C 2.581 180.212 177.584 0.077 0.000 1.200 373 A CA 1.060 53.157 52.037 0.100 0.000 0.610 373 A CB -0.909 18.194 19.000 0.171 0.000 0.842 373 A HN 0.105 nan 8.150 nan 0.000 0.444 374 V N 0.452 120.410 119.914 0.074 0.000 2.278 374 V HA -0.350 3.770 4.120 -0.000 0.000 0.251 374 V C 2.588 178.690 176.094 0.013 0.000 1.062 374 V CA 2.654 64.957 62.300 0.006 0.000 1.038 374 V CB -0.737 31.078 31.823 -0.012 0.000 0.646 374 V HN 0.677 nan 8.190 nan 0.000 0.447 375 K N 0.019 120.434 120.400 0.026 0.000 2.063 375 K HA -0.280 4.040 4.320 -0.000 0.000 0.208 375 K C 2.220 178.839 176.600 0.033 0.000 1.048 375 K CA 1.992 58.294 56.287 0.025 0.000 0.928 375 K CB -0.156 32.356 32.500 0.021 0.000 0.713 375 K HN 0.306 nan 8.250 nan 0.000 0.442 376 K N 1.059 121.481 120.400 0.035 0.000 2.057 376 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 376 K C 1.765 178.386 176.600 0.036 0.000 1.049 376 K CA 1.396 57.706 56.287 0.038 0.000 0.931 376 K CB -0.204 32.319 32.500 0.039 0.000 0.714 376 K HN 0.186 nan 8.250 nan 0.000 0.440 377 I N 0.386 120.967 120.570 0.019 0.000 2.127 377 I HA -0.299 3.871 4.170 -0.000 0.000 0.241 377 I C 2.319 178.444 176.117 0.014 0.000 1.075 377 I CA 1.365 62.661 61.300 -0.007 0.000 1.334 377 I CB -0.500 37.471 38.000 -0.048 0.000 1.040 377 I HN 0.284 nan 8.210 nan 0.000 0.405 378 A N 0.354 123.202 122.820 0.046 0.000 1.858 378 A HA -0.259 4.061 4.320 -0.000 0.000 0.216 378 A C 2.176 179.893 177.584 0.223 0.000 1.190 378 A CA 1.889 54.016 52.037 0.148 0.000 0.617 378 A CB -0.722 18.390 19.000 0.188 0.000 0.827 378 A HN 0.357 nan 8.150 nan 0.000 0.443 379 E N -0.284 119.998 120.200 0.137 0.000 2.187 379 E HA -0.195 4.155 4.350 -0.000 0.000 0.199 379 E C 2.036 178.757 176.600 0.201 0.000 1.004 379 E CA 1.606 58.088 56.400 0.136 0.000 0.813 379 E CB -0.294 29.449 29.700 0.071 0.000 0.736 379 E HN 0.600 nan 8.360 nan 0.000 0.468 380 A N 0.176 123.081 122.820 0.142 0.000 1.898 380 A HA 0.092 4.412 4.320 -0.000 0.000 0.214 380 A C 2.325 179.987 177.584 0.129 0.000 1.183 380 A CA 1.399 53.505 52.037 0.115 0.000 0.622 380 A CB -0.757 18.276 19.000 0.056 0.000 0.824 380 A HN 0.329 nan 8.150 nan 0.000 0.444 381 A N -0.662 122.224 122.820 0.109 0.000 1.851 381 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 381 A C 2.070 179.804 177.584 0.251 0.000 1.195 381 A CA 1.737 53.805 52.037 0.052 0.000 0.622 381 A CB -0.992 17.870 19.000 -0.231 0.000 0.831 381 A HN 0.728 nan 8.150 nan 0.000 0.444 382 F N 0.486 120.653 119.950 0.362 0.000 2.115 382 F HA -0.260 4.267 4.527 -0.000 0.000 0.300 382 F C 2.461 178.359 175.800 0.163 0.000 1.092 382 F CA 2.332 60.545 58.000 0.354 0.000 1.245 382 F CB -0.177 38.965 39.000 0.235 0.000 0.995 382 F HN 0.160 nan 8.300 nan 0.000 0.481 383 R N 0.280 120.962 120.500 0.304 0.000 2.083 383 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 383 R C 2.475 178.787 176.300 0.019 0.000 1.137 383 R CA 2.098 58.291 56.100 0.155 0.000 0.951 383 R CB -0.900 29.497 30.300 0.161 0.000 0.851 383 R HN 0.450 nan 8.270 nan 0.000 0.434 384 V N 0.176 120.108 119.914 0.029 0.000 2.358 384 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 384 V C 1.597 177.666 176.094 -0.042 0.000 1.047 384 V CA 2.158 64.457 62.300 -0.002 0.000 1.035 384 V CB -0.680 31.148 31.823 0.009 0.000 0.658 384 V HN 0.233 nan 8.190 nan 0.000 0.452 385 N N 0.679 119.346 118.700 -0.056 0.000 2.137 385 N HA -0.221 4.519 4.740 -0.000 0.000 0.190 385 N C 1.878 177.281 175.510 -0.178 0.000 1.017 385 N CA 2.128 55.124 53.050 -0.090 0.000 0.859 385 N CB -0.324 38.132 38.487 -0.052 0.000 1.002 385 N HN 0.850 nan 8.380 nan 0.000 0.428 386 E N 0.104 120.132 120.200 -0.287 0.000 2.051 386 E HA -0.089 4.261 4.350 -0.000 0.000 0.189 386 E C 1.175 177.706 176.600 -0.115 0.000 0.979 386 E CA 0.748 56.992 56.400 -0.261 0.000 0.803 386 E CB 0.172 29.670 29.700 -0.337 0.000 0.761 386 E HN 0.072 nan 8.360 nan 0.000 0.451 387 K N 0.420 120.776 120.400 -0.074 0.000 2.211 387 K HA -0.043 4.277 4.320 -0.000 0.000 0.203 387 K C 1.599 178.185 176.600 -0.024 0.000 1.050 387 K CA 1.411 57.680 56.287 -0.031 0.000 0.945 387 K CB -0.039 32.456 32.500 -0.008 0.000 0.732 387 K HN 0.404 nan 8.250 nan 0.000 0.451 388 T N -2.574 111.962 114.554 -0.030 0.000 2.511 388 T HA 0.190 4.540 4.350 -0.000 0.000 0.209 388 T C -0.342 174.343 174.700 -0.025 0.000 0.805 388 T CA -0.783 61.305 62.100 -0.019 0.000 1.241 388 T CB 0.785 69.647 68.868 -0.010 0.000 1.785 388 T HN -0.038 nan 8.240 nan 0.000 0.492 389 E N 2.061 122.251 120.200 -0.017 0.000 2.180 389 E HA 0.179 4.529 4.350 -0.000 0.000 0.283 389 E C -0.505 176.086 176.600 -0.014 0.000 1.061 389 E CA -0.519 55.872 56.400 -0.015 0.000 0.861 389 E CB 0.277 29.971 29.700 -0.009 0.000 1.056 389 E HN 0.458 nan 8.360 nan 0.000 0.407 390 N N 5.677 124.365 118.700 -0.019 0.000 2.406 390 N HA -0.008 4.732 4.740 -0.000 0.000 0.265 390 N C 0.156 175.677 175.510 0.019 0.000 1.203 390 N CA 0.023 53.066 53.050 -0.013 0.000 0.945 390 N CB 0.275 38.743 38.487 -0.032 0.000 1.165 390 N HN 0.632 nan 8.380 nan 0.000 0.485 391 I N 1.159 121.751 120.570 0.037 0.000 3.805 391 I HA 0.410 4.580 4.170 -0.000 0.000 0.337 391 I C 1.018 177.187 176.117 0.088 0.000 1.539 391 I CA -0.621 60.709 61.300 0.049 0.000 1.176 391 I CB -0.183 37.836 38.000 0.032 0.000 1.248 391 I HN 0.460 nan 8.210 nan 0.000 0.437 392 G N 2.156 111.036 108.800 0.133 0.000 2.574 392 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.282 392 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.282 392 G C 0.887 175.970 174.900 0.305 0.000 1.257 392 G CA 0.713 45.948 45.100 0.224 0.000 0.956 392 G HN 0.743 nan 8.290 nan 0.000 0.560 393 A N -1.138 121.868 122.820 0.310 0.000 2.019 393 A HA -0.009 4.311 4.320 -0.000 0.000 0.219 393 A C 2.467 180.105 177.584 0.089 0.000 1.164 393 A CA 2.321 54.493 52.037 0.226 0.000 0.644 393 A CB -0.387 18.762 19.000 0.249 0.000 0.805 393 A HN 0.596 nan 8.150 nan 0.000 0.449 394 R N -0.261 120.307 120.500 0.113 0.000 2.103 394 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 394 R C 2.122 178.475 176.300 0.089 0.000 1.142 394 R CA 1.747 57.911 56.100 0.107 0.000 0.960 394 R CB -0.738 29.578 30.300 0.027 0.000 0.858 394 R HN 0.532 nan 8.270 nan 0.000 0.439 395 R N 1.087 121.588 120.500 0.003 0.000 2.154 395 R HA -0.114 4.226 4.340 -0.000 0.000 0.248 395 R C 2.188 178.409 176.300 -0.131 0.000 1.155 395 R CA 1.361 57.426 56.100 -0.058 0.000 0.979 395 R CB -0.745 29.516 30.300 -0.064 0.000 0.869 395 R HN 0.287 nan 8.270 nan 0.000 0.452 396 L N -1.104 119.974 121.223 -0.242 0.000 2.056 396 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 396 L C 2.380 179.158 176.870 -0.154 0.000 1.078 396 L CA 1.547 56.217 54.840 -0.283 0.000 0.749 396 L CB -0.725 41.096 42.059 -0.397 0.000 0.901 396 L HN 0.390 nan 8.230 nan 0.000 0.433 397 H N -0.804 118.219 119.070 -0.078 0.000 2.422 397 H HA -0.140 4.416 4.556 -0.000 0.000 0.298 397 H C 2.294 177.621 175.328 -0.001 0.000 1.098 397 H CA 1.774 57.814 56.048 -0.014 0.000 1.315 397 H CB -0.170 29.585 29.762 -0.011 0.000 1.382 397 H HN 0.351 nan 8.280 nan 0.000 0.523 398 T N 0.655 115.268 114.554 0.097 0.000 2.668 398 T HA -0.093 4.257 4.350 -0.000 0.000 0.262 398 T C 2.447 177.153 174.700 0.009 0.000 1.045 398 T CA 1.324 63.451 62.100 0.044 0.000 1.152 398 T CB -0.354 68.525 68.868 0.018 0.000 0.864 398 T HN 0.082 nan 8.240 nan 0.000 0.419 399 V N 1.667 121.564 119.914 -0.027 0.000 2.358 399 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 399 V C 2.626 178.686 176.094 -0.057 0.000 1.047 399 V CA 1.211 63.484 62.300 -0.046 0.000 1.035 399 V CB -0.568 31.215 31.823 -0.066 0.000 0.658 399 V HN 0.405 nan 8.190 nan 0.000 0.452 400 M N -0.184 119.382 119.600 -0.056 0.000 2.108 400 M HA -0.180 4.300 4.480 -0.000 0.000 0.261 400 M C 2.242 178.503 176.300 -0.064 0.000 1.066 400 M CA 1.796 57.061 55.300 -0.059 0.000 1.107 400 M CB -1.144 31.481 32.600 0.040 0.000 1.356 400 M HN 0.379 nan 8.290 nan 0.000 0.406 401 E N -0.042 120.183 120.200 0.041 0.000 2.204 401 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 401 E C 2.021 178.611 176.600 -0.015 0.000 0.989 401 E CA 1.093 57.526 56.400 0.054 0.000 0.824 401 E CB -0.145 29.623 29.700 0.113 0.000 0.756 401 E HN 0.338 nan 8.360 nan 0.000 0.477 402 R N -0.486 119.997 120.500 -0.029 0.000 2.193 402 R HA 0.056 4.396 4.340 -0.000 0.000 0.213 402 R C 2.243 178.502 176.300 -0.069 0.000 1.055 402 R CA 0.828 56.907 56.100 -0.035 0.000 0.995 402 R CB -0.057 30.227 30.300 -0.026 0.000 0.893 402 R HN 0.342 nan 8.270 nan 0.000 0.459 403 L N -0.824 120.328 121.223 -0.118 0.000 2.200 403 L HA 0.078 4.418 4.340 -0.000 0.000 0.200 403 L C 1.265 177.999 176.870 -0.227 0.000 1.072 403 L CA 0.549 55.278 54.840 -0.186 0.000 0.787 403 L CB 0.046 41.977 42.059 -0.214 0.000 0.957 403 L HN 0.129 nan 8.230 nan 0.000 0.459 404 M N 0.559 119.989 119.600 -0.283 0.000 2.722 404 M HA -0.088 4.392 4.480 -0.000 0.000 0.238 404 M C 1.214 177.438 176.300 -0.126 0.000 1.098 404 M CA 0.550 55.658 55.300 -0.320 0.000 1.062 404 M CB -1.606 30.529 32.600 -0.775 0.000 1.573 404 M HN 0.380 nan 8.290 nan 0.000 0.531 405 D N 1.746 122.101 120.400 -0.075 0.000 2.327 405 D HA -0.229 4.411 4.640 -0.000 0.000 0.205 405 D C 1.489 177.816 176.300 0.044 0.000 1.036 405 D CA 1.913 55.908 54.000 -0.008 0.000 0.897 405 D CB 0.311 41.102 40.800 -0.015 0.000 1.117 405 D HN 0.169 nan 8.370 nan 0.000 0.471 406 K N 0.486 120.922 120.400 0.060 0.000 2.001 406 K HA -0.109 4.211 4.320 -0.000 0.000 0.214 406 K C 2.341 179.029 176.600 0.146 0.000 1.050 406 K CA 1.068 57.422 56.287 0.111 0.000 0.934 406 K CB -0.779 31.794 32.500 0.121 0.000 0.718 406 K HN 0.363 nan 8.250 nan 0.000 0.443 407 I N 0.448 121.089 120.570 0.118 0.000 2.091 407 I HA -0.379 3.791 4.170 -0.000 0.000 0.239 407 I C 2.353 178.535 176.117 0.109 0.000 1.061 407 I CA 1.477 62.837 61.300 0.101 0.000 1.317 407 I CB -0.559 37.483 38.000 0.070 0.000 1.031 407 I HN 0.176 nan 8.210 nan 0.000 0.401 408 S N -0.009 115.753 115.700 0.105 0.000 2.409 408 S HA -0.282 4.188 4.470 -0.000 0.000 0.237 408 S C 1.818 176.536 174.600 0.197 0.000 1.060 408 S CA 2.027 60.313 58.200 0.143 0.000 1.052 408 S CB -0.393 62.892 63.200 0.143 0.000 0.871 408 S HN 0.432 nan 8.310 nan 0.000 0.465 409 F N 1.329 121.300 119.950 0.034 0.000 2.188 409 F HA 0.135 4.662 4.527 -0.000 0.000 0.289 409 F C 2.516 178.330 175.800 0.024 0.000 1.082 409 F CA 1.509 59.526 58.000 0.029 0.000 1.282 409 F CB -0.764 38.250 39.000 0.024 0.000 1.060 409 F HN 0.104 nan 8.300 nan 0.000 0.493 410 S N 0.821 116.570 115.700 0.081 0.000 2.423 410 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 410 S C 2.284 176.843 174.600 -0.067 0.000 1.014 410 S CA 0.706 58.875 58.200 -0.052 0.000 0.965 410 S CB -0.839 62.394 63.200 0.055 0.000 0.785 410 S HN 0.501 nan 8.310 nan 0.000 0.495 411 A N 1.631 124.442 122.820 -0.015 0.000 1.971 411 A HA -0.235 4.085 4.320 -0.000 0.000 0.222 411 A C 2.287 179.846 177.584 -0.043 0.000 1.182 411 A CA 2.117 54.147 52.037 -0.011 0.000 0.649 411 A CB -1.219 17.796 19.000 0.025 0.000 0.818 411 A HN 0.467 nan 8.150 nan 0.000 0.458 412 S N 0.390 116.037 115.700 -0.088 0.000 2.354 412 S HA -0.162 4.308 4.470 -0.000 0.000 0.219 412 S C 0.874 175.426 174.600 -0.080 0.000 1.035 412 S CA 1.421 59.566 58.200 -0.091 0.000 1.037 412 S CB -0.525 62.589 63.200 -0.143 0.000 0.956 412 S HN 0.773 nan 8.310 nan 0.000 0.428 413 D N 0.728 121.066 120.400 -0.103 0.000 2.896 413 D HA 0.164 4.804 4.640 -0.000 0.000 0.240 413 D C 0.154 176.421 176.300 -0.056 0.000 1.193 413 D CA 0.004 53.959 54.000 -0.075 0.000 0.983 413 D CB 0.488 41.237 40.800 -0.085 0.000 1.074 413 D HN 0.385 nan 8.370 nan 0.000 0.496 414 M N 0.828 120.402 119.600 -0.043 0.000 3.430 414 M HA -0.015 4.465 4.480 -0.000 0.000 0.501 414 M C -0.493 175.792 176.300 -0.024 0.000 1.556 414 M CA -0.408 54.873 55.300 -0.031 0.000 0.751 414 M CB 0.483 33.068 32.600 -0.026 0.000 1.615 414 M HN -0.069 nan 8.290 nan 0.000 0.573 415 N N 1.068 119.753 118.700 -0.025 0.000 2.292 415 N HA -0.004 4.736 4.740 -0.000 0.000 0.242 415 N C 1.182 176.682 175.510 -0.017 0.000 1.243 415 N CA 2.772 55.811 53.050 -0.019 0.000 0.851 415 N CB 0.772 39.248 38.487 -0.019 0.000 1.093 415 N HN 0.640 nan 8.380 nan 0.000 0.450 416 G N 2.096 110.888 108.800 -0.013 0.000 2.507 416 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.240 416 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.240 416 G C 0.312 175.203 174.900 -0.015 0.000 1.119 416 G CA 0.737 45.829 45.100 -0.013 0.000 0.664 416 G HN 0.721 nan 8.290 nan 0.000 0.516 417 Q N 0.716 120.505 119.800 -0.018 0.000 2.793 417 Q HA 0.453 4.793 4.340 -0.000 0.000 0.220 417 Q C 0.472 176.459 176.000 -0.022 0.000 1.123 417 Q CA 1.156 56.946 55.803 -0.022 0.000 1.073 417 Q CB 0.278 29.000 28.738 -0.025 0.000 1.315 417 Q HN 0.813 nan 8.270 nan 0.000 0.619 418 T N -3.015 111.522 114.554 -0.029 0.000 3.109 418 T HA 0.467 4.817 4.350 -0.000 0.000 0.311 418 T C -0.746 173.928 174.700 -0.044 0.000 1.011 418 T CA -0.902 61.178 62.100 -0.032 0.000 1.026 418 T CB 0.747 69.598 68.868 -0.029 0.000 1.047 418 T HN 0.256 nan 8.240 nan 0.000 0.448 419 V N 4.140 124.024 119.914 -0.050 0.000 2.461 419 V HA 0.450 4.570 4.120 -0.000 0.000 0.275 419 V C 0.595 176.646 176.094 -0.071 0.000 1.047 419 V CA -0.826 61.443 62.300 -0.053 0.000 0.955 419 V CB 1.051 32.863 31.823 -0.018 0.000 0.988 419 V HN 0.997 nan 8.190 nan 0.000 0.471 420 N N 5.360 124.027 118.700 -0.055 0.000 2.609 420 N HA 0.341 5.081 4.740 -0.000 0.000 0.234 420 N C -0.628 174.891 175.510 0.014 0.000 1.001 420 N CA -0.447 52.575 53.050 -0.047 0.000 0.926 420 N CB 0.802 39.267 38.487 -0.035 0.000 1.130 420 N HN 0.657 nan 8.380 nan 0.000 0.510 421 I N 3.689 124.253 120.570 -0.011 0.000 2.329 421 I HA 0.030 4.200 4.170 -0.000 0.000 0.295 421 I C 0.184 176.355 176.117 0.090 0.000 1.109 421 I CA -0.405 60.961 61.300 0.109 0.000 1.297 421 I CB 0.006 37.898 38.000 -0.179 0.000 1.433 421 I HN 0.493 nan 8.210 nan 0.000 0.509 422 D N 5.176 125.663 120.400 0.146 0.000 2.616 422 D HA 0.441 5.081 4.640 -0.000 0.000 0.260 422 D C 0.996 177.366 176.300 0.116 0.000 1.158 422 D CA -0.726 53.337 54.000 0.105 0.000 1.085 422 D CB 0.759 41.602 40.800 0.073 0.000 1.222 422 D HN 0.300 nan 8.370 nan 0.000 0.626 423 A N -0.183 122.688 122.820 0.085 0.000 1.908 423 A HA 0.026 4.346 4.320 -0.000 0.000 0.218 423 A C 2.131 179.765 177.584 0.083 0.000 1.181 423 A CA 2.714 54.795 52.037 0.073 0.000 0.627 423 A CB -1.426 17.606 19.000 0.054 0.000 0.818 423 A HN 0.665 nan 8.150 nan 0.000 0.445 424 A N -1.618 121.254 122.820 0.086 0.000 1.933 424 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 424 A C 2.172 179.846 177.584 0.150 0.000 1.175 424 A CA 1.496 53.586 52.037 0.087 0.000 0.628 424 A CB -0.815 18.218 19.000 0.056 0.000 0.814 424 A HN 0.744 nan 8.150 nan 0.000 0.444 425 Y N 0.238 120.538 120.300 0.000 0.000 2.114 425 Y HA -0.207 4.343 4.550 -0.000 0.000 0.284 425 Y C 2.417 178.319 175.900 0.003 0.000 1.143 425 Y CA 1.419 59.515 58.100 -0.006 0.000 1.135 425 Y CB -0.053 38.394 38.460 -0.021 0.000 0.980 425 Y HN 0.147 nan 8.280 nan 0.000 0.499 426 V N 0.853 120.817 119.914 0.083 0.000 2.255 426 V HA -0.401 3.719 4.120 -0.000 0.000 0.247 426 V C 2.755 178.862 176.094 0.021 0.000 1.051 426 V CA 1.935 64.213 62.300 -0.036 0.000 1.018 426 V CB -1.551 30.266 31.823 -0.010 0.000 0.641 426 V HN 0.594 nan 8.190 nan 0.000 0.445 427 A N -0.107 122.745 122.820 0.054 0.000 1.958 427 A HA -0.356 3.964 4.320 -0.000 0.000 0.221 427 A C 2.190 179.808 177.584 0.056 0.000 1.178 427 A CA 2.359 54.426 52.037 0.049 0.000 0.642 427 A CB -0.701 18.330 19.000 0.052 0.000 0.816 427 A HN 0.728 nan 8.150 nan 0.000 0.453 428 D N -0.232 120.222 120.400 0.089 0.000 2.084 428 D HA -0.030 4.610 4.640 -0.000 0.000 0.199 428 D C 2.088 178.439 176.300 0.086 0.000 0.981 428 D CA 1.402 55.459 54.000 0.094 0.000 0.841 428 D CB -0.285 40.592 40.800 0.128 0.000 0.997 428 D HN 0.304 nan 8.370 nan 0.000 0.454 429 A N 0.802 123.688 122.820 0.109 0.000 2.139 429 A HA -0.088 4.232 4.320 -0.000 0.000 0.221 429 A C 2.504 180.088 177.584 -0.001 0.000 1.159 429 A CA 0.818 52.884 52.037 0.049 0.000 0.662 429 A CB -0.610 18.356 19.000 -0.057 0.000 0.796 429 A HN 0.428 nan 8.150 nan 0.000 0.463 430 L N -1.991 119.231 121.223 -0.002 0.000 2.509 430 L HA 0.195 4.535 4.340 -0.000 0.000 0.222 430 L C 1.842 178.716 176.870 0.007 0.000 1.123 430 L CA 0.334 55.171 54.840 -0.006 0.000 0.856 430 L CB -0.844 41.211 42.059 -0.007 0.000 0.985 430 L HN 0.618 nan 8.230 nan 0.000 0.456 431 G N 1.281 110.091 108.800 0.018 0.000 2.583 431 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.292 431 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.292 431 G C -0.102 174.808 174.900 0.017 0.000 1.203 431 G CA -0.031 45.080 45.100 0.018 0.000 0.987 431 G HN 0.401 nan 8.290 nan 0.000 0.554 432 E N -0.877 119.332 120.200 0.015 0.000 2.234 432 E HA 0.556 4.906 4.350 -0.000 0.000 0.266 432 E C -1.055 175.554 176.600 0.015 0.000 0.877 432 E CA -0.735 55.675 56.400 0.016 0.000 0.758 432 E CB 2.696 32.405 29.700 0.015 0.000 1.170 432 E HN 0.417 nan 8.360 nan 0.000 0.415 433 V N 3.445 123.369 119.914 0.017 0.000 2.380 433 V HA 0.112 4.232 4.120 -0.000 0.000 0.286 433 V C -0.097 176.008 176.094 0.018 0.000 1.015 433 V CA -1.040 61.270 62.300 0.016 0.000 0.834 433 V CB 1.398 33.230 31.823 0.015 0.000 1.009 433 V HN 0.577 nan 8.190 nan 0.000 0.428 434 V N 3.679 123.603 119.914 0.016 0.000 3.023 434 V HA -0.150 3.970 4.120 -0.000 0.000 0.274 434 V C 0.901 177.005 176.094 0.017 0.000 1.534 434 V CA 0.705 63.014 62.300 0.016 0.000 1.504 434 V CB -0.509 31.323 31.823 0.016 0.000 0.849 434 V HN 1.155 nan 8.190 nan 0.000 0.493 435 E N 3.311 123.522 120.200 0.018 0.000 3.312 435 E HA 0.293 4.643 4.350 -0.000 0.000 0.215 435 E C -0.126 176.487 176.600 0.021 0.000 1.160 435 E CA -0.952 55.459 56.400 0.019 0.000 1.267 435 E CB 0.072 29.784 29.700 0.020 0.000 1.361 435 E HN 0.715 nan 8.360 nan 0.000 0.433 436 N N 2.360 121.074 118.700 0.024 0.000 1.471 436 N HA -0.243 4.497 4.740 -0.000 0.000 0.436 436 N C -0.184 175.351 175.510 0.041 0.000 1.094 436 N CA 1.067 54.137 53.050 0.033 0.000 0.927 436 N CB 0.252 38.760 38.487 0.035 0.000 0.900 436 N HN 0.695 nan 8.380 nan 0.000 0.602 437 E N 1.001 121.231 120.200 0.051 0.000 2.598 437 E HA 0.043 4.393 4.350 -0.000 0.000 0.233 437 E C -0.077 176.580 176.600 0.094 0.000 1.173 437 E CA -0.314 56.117 56.400 0.051 0.000 1.473 437 E CB 0.062 29.777 29.700 0.025 0.000 1.398 437 E HN 0.331 nan 8.360 nan 0.000 0.431 438 D N 0.491 120.972 120.400 0.136 0.000 2.311 438 D HA -0.132 4.508 4.640 -0.000 0.000 0.212 438 D C 0.876 177.324 176.300 0.246 0.000 0.972 438 D CA 0.648 54.802 54.000 0.256 0.000 0.887 438 D CB 0.183 41.073 40.800 0.150 0.000 0.915 438 D HN 0.406 nan 8.370 nan 0.000 0.497 439 L N 0.598 121.890 121.223 0.116 0.000 2.477 439 L HA -0.178 4.162 4.340 -0.000 0.000 0.289 439 L C 1.758 178.639 176.870 0.017 0.000 1.279 439 L CA -0.048 54.830 54.840 0.063 0.000 0.825 439 L CB -0.081 41.997 42.059 0.032 0.000 1.085 439 L HN 0.026 nan 8.230 nan 0.000 0.548 440 S N -0.610 115.084 115.700 -0.010 0.000 4.110 440 S HA -0.370 4.100 4.470 -0.000 0.000 0.573 440 S C 1.508 176.013 174.600 -0.158 0.000 1.936 440 S CA 1.081 59.241 58.200 -0.066 0.000 4.227 440 S CB -0.799 62.352 63.200 -0.081 0.000 0.327 440 S HN 0.747 nan 8.310 nan 0.000 0.532 441 R N 0.511 120.829 120.500 -0.304 0.000 2.600 441 R HA -0.256 4.084 4.340 -0.000 0.000 0.166 441 R C 1.683 177.602 176.300 -0.635 0.000 0.698 441 R CA 2.954 58.683 56.100 -0.618 0.000 0.386 441 R CB -1.975 27.655 30.300 -1.115 0.000 0.668 441 R HN 0.684 nan 8.270 nan 0.000 0.279 442 F N -0.541 119.409 119.950 0.000 0.000 2.717 442 F HA 0.367 4.894 4.527 -0.000 0.000 0.295 442 F C 1.229 177.029 175.800 0.000 0.000 1.117 442 F CA -0.369 57.631 58.000 -0.000 0.000 1.361 442 F CB 0.125 39.124 39.000 -0.000 0.000 1.112 442 F HN -0.111 nan 8.300 nan 0.000 0.594 443 I N 1.586 122.238 120.570 0.136 0.000 2.499 443 I HA 0.345 4.515 4.170 -0.000 0.000 0.296 443 I C -0.217 175.925 176.117 0.041 0.000 0.992 443 I CA -0.844 60.508 61.300 0.086 0.000 1.297 443 I CB 1.762 39.806 38.000 0.073 0.000 1.410 443 I HN 0.010 nan 8.210 nan 0.000 0.507 444 L N 0.000 121.244 121.223 0.036 0.000 2.949 444 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 444 L CA 0.000 54.852 54.840 0.020 0.000 0.813 444 L CB 0.000 42.071 42.059 0.020 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502