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 2ap9_1_A DATA FIRST_RESID 6 DATA SEQUENCE IEALPTHIKA QVLAEALPWL KQLHGKVVVV KYGGNAXTDD TLRRAFAADX DATA SEQUENCE AFLRNCGIHP VVVHGGGPQI TAXLRRLGIE GDFKGGFRVT TPEVLDVARX DATA SEQUENCE VLFGQVGREL VNLINAHGPY AVGITGEDAQ LFTAVRRSVT VDGVATDIGL DATA SEQUENCE VGDVDQVNTA AXLDLVAAGR IPVVSTLAPD ADGVVHNINA DTAAAAVAEA DATA SEQUENCE LGAEKLLXLT DIDGLYTRWP DRDSLVSEID TGTLAQLLPT LELGXVPKVE DATA SEQUENCE ACLRAVIGGV PSAHIIDGRV THCVLVELFT DAGTGTKVVR GEGHHHHHH 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.123 176.117 0.009 0.000 1.063 6 I CA 0.000 61.307 61.300 0.011 0.000 1.566 6 I CB 0.000 38.009 38.000 0.015 0.000 1.214 7 E N 0.726 120.932 120.200 0.010 0.000 2.535 7 E HA 0.532 4.882 4.350 -0.000 0.000 0.216 7 E C 0.970 177.576 176.600 0.010 0.000 0.845 7 E CA 0.765 57.171 56.400 0.010 0.000 1.306 7 E CB 0.692 30.400 29.700 0.013 0.000 1.291 7 E HN 0.479 nan 8.360 nan 0.000 0.635 8 A N 1.115 123.941 122.820 0.011 0.000 2.416 8 A HA 0.293 4.613 4.320 -0.000 0.000 0.252 8 A C 0.036 177.628 177.584 0.014 0.000 1.353 8 A CA -0.228 51.817 52.037 0.014 0.000 0.996 8 A CB -0.653 18.356 19.000 0.015 0.000 0.961 8 A HN 0.195 nan 8.150 nan 0.000 0.523 9 L N 1.626 122.853 121.223 0.006 0.000 2.292 9 L HA 0.434 4.774 4.340 -0.000 0.000 0.284 9 L C -2.079 174.790 176.870 -0.002 0.000 1.065 9 L CA -2.052 52.785 54.840 -0.005 0.000 0.806 9 L CB 0.744 42.790 42.059 -0.021 0.000 1.175 9 L HN 0.087 nan 8.230 nan 0.000 0.431 10 P HA -0.007 nan 4.420 nan 0.000 0.264 10 P C 0.586 177.892 177.300 0.010 0.000 1.183 10 P CA 0.144 63.283 63.100 0.065 0.000 0.763 10 P CB 0.314 32.129 31.700 0.192 0.000 0.807 11 T N -0.238 114.356 114.554 0.066 0.000 2.759 11 T HA -0.272 4.078 4.350 -0.000 0.000 0.269 11 T C 1.726 176.446 174.700 0.033 0.000 1.042 11 T CA 1.692 63.816 62.100 0.040 0.000 1.140 11 T CB -1.292 67.609 68.868 0.055 0.000 0.864 11 T HN 0.644 nan 8.240 nan 0.000 0.455 12 H N 0.980 120.052 119.070 0.004 0.000 2.518 12 H HA 0.048 4.604 4.556 -0.000 0.000 0.289 12 H C 1.754 177.085 175.328 0.007 0.000 1.051 12 H CA 0.892 56.943 56.048 0.004 0.000 1.280 12 H CB -0.372 29.393 29.762 0.004 0.000 1.380 12 H HN 0.356 nan 8.280 nan 0.000 0.566 13 I N 1.065 121.306 120.570 -0.548 0.000 3.081 13 I HA -0.041 4.129 4.170 -0.000 0.000 0.274 13 I C 2.176 178.192 176.117 -0.168 0.000 1.178 13 I CA 0.250 61.300 61.300 -0.417 0.000 1.460 13 I CB -0.293 37.458 38.000 -0.415 0.000 1.137 13 I HN 0.137 nan 8.210 nan 0.000 0.443 14 K N 1.322 121.653 120.400 -0.114 0.000 2.057 14 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 14 K C 2.163 178.741 176.600 -0.036 0.000 1.049 14 K CA 1.579 57.832 56.287 -0.056 0.000 0.931 14 K CB -0.091 32.390 32.500 -0.033 0.000 0.714 14 K HN 0.226 nan 8.250 nan 0.000 0.440 15 A N 1.349 124.151 122.820 -0.030 0.000 1.930 15 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 15 A C 2.051 179.629 177.584 -0.009 0.000 1.175 15 A CA 1.271 53.301 52.037 -0.010 0.000 0.627 15 A CB -0.433 18.570 19.000 0.005 0.000 0.815 15 A HN 0.358 nan 8.150 nan 0.000 0.443 16 Q N -0.309 119.477 119.800 -0.023 0.000 2.437 16 Q HA -0.055 4.285 4.340 -0.000 0.000 0.210 16 Q C 1.459 177.459 176.000 0.000 0.000 0.972 16 Q CA 1.218 57.014 55.803 -0.012 0.000 0.903 16 Q CB -0.080 28.640 28.738 -0.030 0.000 0.967 16 Q HN 0.466 nan 8.270 nan 0.000 0.486 17 V N 0.031 119.942 119.914 -0.005 0.000 2.374 17 V HA -0.176 3.944 4.120 -0.000 0.000 0.241 17 V C 2.130 178.244 176.094 0.034 0.000 1.034 17 V CA 0.987 63.295 62.300 0.014 0.000 1.037 17 V CB -0.422 31.398 31.823 -0.005 0.000 0.682 17 V HN 0.344 nan 8.190 nan 0.000 0.463 18 L N 0.732 121.965 121.223 0.017 0.000 1.989 18 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 18 L C 2.812 179.700 176.870 0.031 0.000 1.071 18 L CA 1.844 56.696 54.840 0.020 0.000 0.749 18 L CB -1.044 41.016 42.059 0.002 0.000 0.890 18 L HN 0.368 nan 8.230 nan 0.000 0.431 19 A N -0.135 122.696 122.820 0.019 0.000 1.986 19 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 19 A C 2.153 179.755 177.584 0.029 0.000 1.171 19 A CA 1.876 53.922 52.037 0.015 0.000 0.640 19 A CB -0.515 18.489 19.000 0.007 0.000 0.811 19 A HN 0.519 nan 8.150 nan 0.000 0.451 20 E N -0.625 119.609 120.200 0.058 0.000 2.347 20 E HA -0.010 4.340 4.350 -0.000 0.000 0.196 20 E C 2.044 178.741 176.600 0.162 0.000 1.008 20 E CA 0.627 57.079 56.400 0.088 0.000 0.852 20 E CB -0.180 29.588 29.700 0.113 0.000 0.783 20 E HN 0.659 nan 8.360 nan 0.000 0.505 21 A N 1.121 124.067 122.820 0.211 0.000 2.119 21 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 21 A C 2.062 179.806 177.584 0.266 0.000 1.152 21 A CA 0.254 52.533 52.037 0.403 0.000 0.708 21 A CB -0.302 18.886 19.000 0.315 0.000 0.805 21 A HN 0.200 nan 8.150 nan 0.000 0.460 22 L N 1.260 122.530 121.223 0.078 0.000 1.991 22 L HA -0.160 4.180 4.340 -0.000 0.000 0.221 22 L C -0.495 176.334 176.870 -0.068 0.000 1.079 22 L CA 3.125 57.968 54.840 0.004 0.000 0.778 22 L CB -1.195 40.840 42.059 -0.040 0.000 0.893 22 L HN 0.276 nan 8.230 nan 0.000 0.437 23 P HA -0.200 nan 4.420 nan 0.000 0.222 23 P C 0.954 177.960 177.300 -0.490 0.000 1.142 23 P CA 1.939 64.751 63.100 -0.480 0.000 0.788 23 P CB -0.321 30.920 31.700 -0.765 0.000 0.767 24 W N -0.655 120.717 121.300 0.119 0.000 2.630 24 W HA 0.234 4.894 4.660 -0.000 0.000 0.275 24 W C 2.558 179.202 176.519 0.208 0.000 1.192 24 W CA -0.426 56.998 57.345 0.131 0.000 1.410 24 W CB -0.952 28.596 29.460 0.145 0.000 1.075 24 W HN -0.257 nan 8.180 nan 0.000 0.581 25 L N 1.073 122.590 121.223 0.490 0.000 2.127 25 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 25 L C 2.486 179.490 176.870 0.223 0.000 1.089 25 L CA 1.403 56.471 54.840 0.380 0.000 0.757 25 L CB -0.601 41.580 42.059 0.202 0.000 0.899 25 L HN 0.003 nan 8.230 nan 0.000 0.434 26 K N -0.381 120.095 120.400 0.128 0.000 2.155 26 K HA -0.205 4.115 4.320 -0.000 0.000 0.203 26 K C 2.184 178.841 176.600 0.096 0.000 1.052 26 K CA 1.064 57.389 56.287 0.062 0.000 0.948 26 K CB 0.059 32.552 32.500 -0.012 0.000 0.728 26 K HN 0.278 nan 8.250 nan 0.000 0.448 27 Q N 0.251 120.124 119.800 0.121 0.000 2.245 27 Q HA -0.059 4.281 4.340 -0.000 0.000 0.201 27 Q C 1.704 177.785 176.000 0.135 0.000 0.955 27 Q CA 0.796 56.675 55.803 0.126 0.000 0.870 27 Q CB 0.305 29.147 28.738 0.173 0.000 0.945 27 Q HN 0.344 nan 8.270 nan 0.000 0.461 28 L N -0.703 120.619 121.223 0.165 0.000 2.463 28 L HA 0.106 4.446 4.340 -0.000 0.000 0.219 28 L C 0.693 177.610 176.870 0.078 0.000 1.088 28 L CA -0.254 54.656 54.840 0.117 0.000 0.849 28 L CB -0.064 42.070 42.059 0.126 0.000 1.012 28 L HN 0.191 nan 8.230 nan 0.000 0.468 29 H N 0.744 119.831 119.070 0.027 0.000 3.125 29 H HA 0.131 4.687 4.556 -0.000 0.000 0.310 29 H C 1.276 176.566 175.328 -0.063 0.000 0.980 29 H CA 0.948 56.975 56.048 -0.034 0.000 1.422 29 H CB 0.456 30.207 29.762 -0.018 0.000 1.432 29 H HN 0.300 nan 8.280 nan 0.000 0.577 30 G N 3.756 112.182 108.800 -0.623 0.000 2.189 30 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.267 30 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.267 30 G C 0.138 174.972 174.900 -0.110 0.000 0.975 30 G CA 0.481 45.354 45.100 -0.379 0.000 0.644 30 G HN 0.600 nan 8.290 nan 0.000 0.537 31 K N 0.022 120.355 120.400 -0.111 0.000 2.123 31 K HA 0.672 4.992 4.320 -0.000 0.000 0.248 31 K C 0.361 176.991 176.600 0.050 0.000 0.969 31 K CA -0.737 55.562 56.287 0.020 0.000 0.882 31 K CB 2.156 34.672 32.500 0.026 0.000 1.080 31 K HN 0.072 nan 8.250 nan 0.000 0.441 32 V N 1.504 121.477 119.914 0.098 0.000 2.567 32 V HA 0.290 4.410 4.120 -0.000 0.000 0.289 32 V C -0.162 175.965 176.094 0.056 0.000 1.049 32 V CA -0.730 61.633 62.300 0.104 0.000 0.969 32 V CB 1.644 33.518 31.823 0.085 0.000 0.995 32 V HN 0.382 nan 8.190 nan 0.000 0.471 33 V N 4.978 124.922 119.914 0.050 0.000 2.488 33 V HA 0.312 4.432 4.120 -0.000 0.000 0.293 33 V C -0.310 175.808 176.094 0.040 0.000 1.027 33 V CA -0.566 61.751 62.300 0.029 0.000 0.862 33 V CB 1.883 33.708 31.823 0.002 0.000 1.008 33 V HN 0.595 nan 8.190 nan 0.000 0.428 34 V N 5.858 125.797 119.914 0.042 0.000 2.461 34 V HA 0.409 4.529 4.120 -0.000 0.000 0.275 34 V C 0.017 176.154 176.094 0.072 0.000 1.047 34 V CA -0.282 62.050 62.300 0.053 0.000 0.955 34 V CB 1.642 33.485 31.823 0.034 0.000 0.988 34 V HN 0.600 nan 8.190 nan 0.000 0.471 35 V N 5.390 125.373 119.914 0.114 0.000 2.409 35 V HA 0.419 4.539 4.120 -0.000 0.000 0.291 35 V C 0.132 176.350 176.094 0.208 0.000 1.020 35 V CA -0.980 61.425 62.300 0.175 0.000 0.848 35 V CB 1.825 33.801 31.823 0.256 0.000 0.990 35 V HN 0.731 nan 8.190 nan 0.000 0.430 36 K N 4.415 124.913 120.400 0.163 0.000 2.263 36 K HA 0.238 4.558 4.320 -0.000 0.000 0.282 36 K C -1.240 175.452 176.600 0.153 0.000 1.089 36 K CA -0.462 55.909 56.287 0.139 0.000 0.907 36 K CB 0.596 33.141 32.500 0.075 0.000 1.148 36 K HN 0.641 nan 8.250 nan 0.000 0.470 37 Y N 2.354 122.648 120.300 -0.010 0.000 2.316 37 Y HA 0.468 5.018 4.550 -0.000 0.000 0.331 37 Y C 0.291 176.126 175.900 -0.109 0.000 1.083 37 Y CA 0.436 58.414 58.100 -0.203 0.000 1.206 37 Y CB 1.057 39.347 38.460 -0.284 0.000 1.195 37 Y HN 0.780 nan 8.280 nan 0.000 0.497 38 G N 1.751 110.229 108.800 -0.536 0.000 2.340 38 G HA2 0.528 4.488 3.960 -0.000 0.000 0.298 38 G HA3 0.528 4.488 3.960 -0.000 0.000 0.298 38 G C -0.484 174.211 174.900 -0.342 0.000 1.498 38 G CA 0.094 44.945 45.100 -0.414 0.000 0.847 38 G HN 1.539 nan 8.290 nan 0.000 0.594 39 G N 0.482 109.136 108.800 -0.244 0.000 2.512 39 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.240 39 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.240 39 G C 0.929 175.721 174.900 -0.181 0.000 1.246 39 G CA 0.823 45.826 45.100 -0.161 0.000 0.919 39 G HN 1.450 nan 8.290 nan 0.000 0.577 40 N N 1.170 119.800 118.700 -0.118 0.000 2.258 40 N HA 0.194 4.934 4.740 -0.000 0.000 0.187 40 N C 1.822 177.258 175.510 -0.123 0.000 1.012 40 N CA 1.887 54.882 53.050 -0.092 0.000 0.870 40 N CB -0.455 38.003 38.487 -0.048 0.000 0.977 40 N HN 1.190 nan 8.380 nan 0.000 0.434 44 D N 3.009 123.398 120.400 -0.018 0.000 2.450 44 D HA 0.005 4.644 4.640 -0.000 0.000 0.247 44 D C 0.644 176.956 176.300 0.020 0.000 1.162 44 D CA 0.348 54.349 54.000 0.000 0.000 0.879 44 D CB 1.097 41.896 40.800 -0.002 0.000 1.163 44 D HN 0.322 nan 8.370 nan 0.000 0.472 45 D N 2.555 122.968 120.400 0.022 0.000 2.097 45 D HA -0.158 4.482 4.640 -0.000 0.000 0.195 45 D C 1.192 177.515 176.300 0.038 0.000 0.989 45 D CA 1.182 55.202 54.000 0.034 0.000 0.827 45 D CB 0.400 41.215 40.800 0.026 0.000 0.966 45 D HN 0.428 nan 8.370 nan 0.000 0.456 46 T N 1.215 115.783 114.554 0.023 0.000 2.788 46 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 46 T C 2.137 176.838 174.700 0.001 0.000 1.044 46 T CA 0.619 62.727 62.100 0.012 0.000 1.139 46 T CB -0.129 68.741 68.868 0.002 0.000 0.867 46 T HN 0.172 nan 8.240 nan 0.000 0.454 47 L N 1.064 122.296 121.223 0.015 0.000 2.005 47 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 47 L C 2.981 179.917 176.870 0.111 0.000 1.072 47 L CA 1.505 56.362 54.840 0.028 0.000 0.744 47 L CB -0.547 41.529 42.059 0.028 0.000 0.895 47 L HN 0.333 nan 8.230 nan 0.000 0.433 48 R N 0.248 120.838 120.500 0.151 0.000 2.081 48 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 48 R C 2.248 178.678 176.300 0.216 0.000 1.131 48 R CA 1.223 57.478 56.100 0.259 0.000 0.960 48 R CB -0.576 29.873 30.300 0.248 0.000 0.856 48 R HN 0.234 nan 8.270 nan 0.000 0.436 49 R N 0.587 121.168 120.500 0.134 0.000 2.120 49 R HA -0.034 4.305 4.340 -0.000 0.000 0.234 49 R C 2.360 178.731 176.300 0.118 0.000 1.123 49 R CA 1.489 57.662 56.100 0.122 0.000 0.975 49 R CB -0.216 30.134 30.300 0.084 0.000 0.866 49 R HN 0.426 nan 8.270 nan 0.000 0.446 50 A N -0.116 122.729 122.820 0.042 0.000 1.930 50 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 50 A C 1.838 179.453 177.584 0.051 0.000 1.176 50 A CA 0.616 52.595 52.037 -0.097 0.000 0.632 50 A CB -0.472 18.237 19.000 -0.485 0.000 0.819 50 A HN 0.368 nan 8.150 nan 0.000 0.445 51 F N 1.261 121.205 119.950 -0.009 0.000 2.102 51 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 51 F C 2.476 178.266 175.800 -0.016 0.000 1.105 51 F CA 1.226 59.231 58.000 0.008 0.000 1.239 51 F CB -0.413 38.606 39.000 0.031 0.000 0.991 51 F HN 0.238 nan 8.300 nan 0.000 0.474 52 A N 0.339 123.187 122.820 0.047 0.000 1.933 52 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 52 A C 2.396 179.916 177.584 -0.107 0.000 1.175 52 A CA 1.755 53.784 52.037 -0.014 0.000 0.628 52 A CB -1.552 17.543 19.000 0.159 0.000 0.814 52 A HN 0.505 nan 8.150 nan 0.000 0.444 53 A N -0.227 122.566 122.820 -0.045 0.000 1.930 53 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 53 A C 1.024 178.515 177.584 -0.154 0.000 1.175 53 A CA 1.203 53.112 52.037 -0.214 0.000 0.627 53 A CB -0.456 18.601 19.000 0.095 0.000 0.815 53 A HN 0.476 nan 8.150 nan 0.000 0.443 57 F N 1.971 121.803 119.950 -0.198 0.000 2.046 57 F HA -0.100 4.427 4.527 -0.000 0.000 0.297 57 F C 1.939 177.663 175.800 -0.127 0.000 1.123 57 F CA 2.542 60.453 58.000 -0.149 0.000 1.199 57 F CB -0.198 38.731 39.000 -0.119 0.000 0.972 57 F HN 0.201 nan 8.300 nan 0.000 0.474 58 L N -0.023 121.323 121.223 0.205 0.000 2.043 58 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 58 L C 2.745 179.562 176.870 -0.087 0.000 1.075 58 L CA 1.441 56.351 54.840 0.117 0.000 0.752 58 L CB -0.844 41.272 42.059 0.096 0.000 0.891 58 L HN 0.148 nan 8.230 nan 0.000 0.432 59 R N 0.798 121.197 120.500 -0.168 0.000 2.081 59 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 59 R C 1.374 177.499 176.300 -0.293 0.000 1.131 59 R CA 1.398 57.334 56.100 -0.274 0.000 0.960 59 R CB -0.449 29.560 30.300 -0.486 0.000 0.856 59 R HN 0.434 nan 8.270 nan 0.000 0.436 60 N N -0.182 118.336 118.700 -0.303 0.000 2.421 60 N HA -0.023 4.717 4.740 -0.000 0.000 0.201 60 N C 0.306 175.653 175.510 -0.272 0.000 1.198 60 N CA 0.230 53.123 53.050 -0.263 0.000 0.838 60 N CB 0.071 38.416 38.487 -0.237 0.000 1.011 60 N HN 0.209 nan 8.380 nan 0.000 0.463 61 C N -1.370 117.780 119.300 -0.249 0.000 3.491 61 C HA 0.331 4.790 4.460 -0.000 0.000 0.298 61 C C 1.581 176.542 174.990 -0.048 0.000 1.424 61 C CA 0.152 59.059 59.018 -0.186 0.000 1.772 61 C CB -0.209 27.395 27.740 -0.227 0.000 2.447 61 C HN 0.568 nan 8.230 nan 0.000 0.670 62 G N 1.382 110.082 108.800 -0.167 0.000 2.141 62 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.231 62 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.231 62 G C -0.117 174.407 174.900 -0.627 0.000 0.984 62 G CA -0.002 44.877 45.100 -0.368 0.000 0.660 62 G HN 0.370 nan 8.290 nan 0.000 0.525 63 I N 1.137 121.471 120.570 -0.393 0.000 2.577 63 I HA 0.421 4.590 4.170 -0.000 0.000 0.300 63 I C 0.096 175.971 176.117 -0.404 0.000 0.990 63 I CA -0.910 60.163 61.300 -0.379 0.000 1.283 63 I CB 0.895 38.842 38.000 -0.089 0.000 1.411 63 I HN 0.038 nan 8.210 nan 0.000 0.515 64 H N 4.290 123.322 119.070 -0.063 0.000 2.683 64 H HA 0.330 4.886 4.556 -0.000 0.000 0.270 64 H C -2.345 172.966 175.328 -0.028 0.000 1.201 64 H CA -2.077 53.940 56.048 -0.053 0.000 1.277 64 H CB 0.506 30.241 29.762 -0.046 0.000 1.400 64 H HN 0.291 nan 8.280 nan 0.000 0.504 65 P HA 0.127 nan 4.420 nan 0.000 0.285 65 P C -0.231 177.103 177.300 0.058 0.000 1.259 65 P CA -0.513 62.610 63.100 0.038 0.000 0.794 65 P CB 2.061 33.753 31.700 -0.012 0.000 0.940 66 V N 4.444 124.398 119.914 0.066 0.000 2.380 66 V HA 0.146 4.266 4.120 -0.000 0.000 0.286 66 V C 0.310 176.466 176.094 0.103 0.000 1.015 66 V CA -0.755 61.593 62.300 0.079 0.000 0.834 66 V CB 1.901 33.763 31.823 0.064 0.000 1.009 66 V HN 0.280 nan 8.190 nan 0.000 0.428 67 V N 5.724 125.719 119.914 0.135 0.000 2.498 67 V HA 0.457 4.577 4.120 -0.000 0.000 0.279 67 V C 0.002 176.209 176.094 0.188 0.000 1.048 67 V CA -0.371 62.048 62.300 0.198 0.000 0.967 67 V CB 1.717 33.687 31.823 0.246 0.000 0.988 67 V HN 0.581 nan 8.190 nan 0.000 0.473 68 V N 5.316 125.339 119.914 0.182 0.000 2.443 68 V HA 0.480 4.600 4.120 -0.000 0.000 0.293 68 V C -0.380 175.816 176.094 0.170 0.000 1.021 68 V CA -0.662 61.703 62.300 0.109 0.000 0.848 68 V CB 1.391 33.235 31.823 0.035 0.000 0.998 68 V HN 1.151 nan 8.190 nan 0.000 0.424 69 H N 2.430 121.602 119.070 0.169 0.000 2.754 69 H HA 0.975 5.531 4.556 -0.000 0.000 0.352 69 H C -0.015 175.381 175.328 0.112 0.000 1.213 69 H CA -0.338 55.816 56.048 0.176 0.000 1.244 69 H CB 2.090 32.013 29.762 0.269 0.000 1.843 69 H HN 0.746 nan 8.280 nan 0.000 0.587 70 G N -1.813 107.165 108.800 0.295 0.000 2.949 70 G HA2 0.569 4.529 3.960 -0.000 0.000 0.285 70 G HA3 0.569 4.529 3.960 -0.000 0.000 0.285 70 G C -0.640 174.402 174.900 0.236 0.000 1.395 70 G CA -0.656 44.554 45.100 0.184 0.000 0.901 70 G HN 0.955 nan 8.290 nan 0.000 0.519 71 G N -2.406 106.475 108.800 0.136 0.000 3.359 71 G HA2 0.667 4.627 3.960 -0.000 0.000 0.187 71 G HA3 0.667 4.627 3.960 -0.000 0.000 0.187 71 G C 0.773 175.706 174.900 0.055 0.000 1.294 71 G CA 0.899 46.059 45.100 0.101 0.000 0.769 71 G HN 2.180 nan 8.290 nan 0.000 0.733 72 G N 0.063 108.895 108.800 0.053 0.000 4.240 72 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.254 72 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.254 72 G C -1.088 173.833 174.900 0.034 0.000 1.712 72 G CA 0.816 45.941 45.100 0.042 0.000 1.374 72 G HN 0.601 nan 8.290 nan 0.000 0.631 73 P HA 0.008 nan 4.420 nan 0.000 0.215 73 P C 1.816 179.128 177.300 0.020 0.000 1.153 73 P CA 2.071 65.181 63.100 0.017 0.000 0.853 73 P CB -0.161 31.540 31.700 0.002 0.000 0.788 74 Q N -0.960 118.853 119.800 0.021 0.000 2.084 74 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 74 Q C 2.023 178.043 176.000 0.033 0.000 0.978 74 Q CA 1.361 57.179 55.803 0.025 0.000 0.844 74 Q CB -1.168 27.587 28.738 0.029 0.000 0.898 74 Q HN 0.219 nan 8.270 nan 0.000 0.426 75 I N -0.144 120.451 120.570 0.041 0.000 2.179 75 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 75 I C 2.010 178.148 176.117 0.035 0.000 1.088 75 I CA 1.562 62.888 61.300 0.042 0.000 1.357 75 I CB -0.698 37.330 38.000 0.047 0.000 1.051 75 I HN 0.165 nan 8.210 nan 0.000 0.409 76 T N 0.801 115.377 114.554 0.036 0.000 2.821 76 T HA 0.027 4.377 4.350 -0.000 0.000 0.267 76 T C 1.176 175.896 174.700 0.034 0.000 1.046 76 T CA 0.929 63.052 62.100 0.039 0.000 1.139 76 T CB -0.465 68.430 68.868 0.046 0.000 0.871 76 T HN 0.412 nan 8.240 nan 0.000 0.454 80 R N 1.257 121.774 120.500 0.028 0.000 2.057 80 R HA -0.014 4.326 4.340 -0.000 0.000 0.224 80 R C 2.167 178.480 176.300 0.022 0.000 1.136 80 R CA 1.566 57.684 56.100 0.029 0.000 0.968 80 R CB 0.030 30.348 30.300 0.030 0.000 0.863 80 R HN 0.115 nan 8.270 nan 0.000 0.433 81 R N 0.587 121.098 120.500 0.019 0.000 2.139 81 R HA -0.146 4.194 4.340 -0.000 0.000 0.243 81 R C 2.182 178.491 176.300 0.015 0.000 1.145 81 R CA 1.461 57.571 56.100 0.015 0.000 0.976 81 R CB -0.222 30.086 30.300 0.015 0.000 0.866 81 R HN 0.351 nan 8.270 nan 0.000 0.449 82 L N -1.515 119.718 121.223 0.016 0.000 2.127 82 L HA 0.142 4.481 4.340 -0.000 0.000 0.203 82 L C 0.938 177.817 176.870 0.014 0.000 1.080 82 L CA 1.285 56.133 54.840 0.014 0.000 0.768 82 L CB 0.225 42.293 42.059 0.014 0.000 0.924 82 L HN 0.546 nan 8.230 nan 0.000 0.444 83 G N 0.102 108.913 108.800 0.017 0.000 2.145 83 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.145 83 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.145 83 G C -0.044 174.869 174.900 0.021 0.000 1.017 83 G CA -0.236 44.876 45.100 0.019 0.000 0.682 83 G HN 0.100 nan 8.290 nan 0.000 0.504 84 I N 1.677 122.259 120.570 0.020 0.000 2.452 84 I HA 0.220 4.390 4.170 -0.000 0.000 0.287 84 I C 0.302 176.435 176.117 0.027 0.000 1.079 84 I CA -0.472 60.838 61.300 0.016 0.000 1.387 84 I CB 0.632 38.635 38.000 0.006 0.000 1.404 84 I HN 0.105 nan 8.210 nan 0.000 0.522 85 E N 5.882 126.100 120.200 0.030 0.000 1.814 85 E HA 0.215 4.565 4.350 -0.000 0.000 0.264 85 E C 0.720 177.346 176.600 0.043 0.000 1.179 85 E CA -0.224 56.209 56.400 0.053 0.000 0.972 85 E CB 0.417 30.148 29.700 0.051 0.000 1.077 85 E HN 0.710 nan 8.360 nan 0.000 0.417 86 G N 3.280 112.104 108.800 0.039 0.000 2.305 86 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.243 86 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.243 86 G C -0.087 174.725 174.900 -0.147 0.000 1.288 86 G CA -0.326 44.702 45.100 -0.120 0.000 0.901 86 G HN 0.292 nan 8.290 nan 0.000 0.516 87 D N 1.080 121.335 120.400 -0.241 0.000 2.210 87 D HA 0.304 4.944 4.640 -0.000 0.000 0.249 87 D C -0.575 175.539 176.300 -0.311 0.000 1.078 87 D CA 0.235 54.175 54.000 -0.100 0.000 0.875 87 D CB 1.531 42.305 40.800 -0.043 0.000 1.175 87 D HN 0.182 nan 8.370 nan 0.000 0.440 88 F N 1.208 121.180 119.950 0.036 0.000 2.359 88 F HA 0.190 4.717 4.527 -0.000 0.000 0.370 88 F C 1.256 177.091 175.800 0.059 0.000 1.077 88 F CA -0.798 57.233 58.000 0.051 0.000 1.136 88 F CB 1.004 40.024 39.000 0.032 0.000 1.387 88 F HN 0.025 nan 8.300 nan 0.000 0.468 89 K N 2.951 123.449 120.400 0.162 0.000 3.000 89 K HA 0.449 4.769 4.320 -0.000 0.000 0.265 89 K C 0.668 177.382 176.600 0.190 0.000 1.260 89 K CA 0.481 56.849 56.287 0.134 0.000 1.209 89 K CB -0.587 31.957 32.500 0.073 0.000 1.484 89 K HN 0.946 nan 8.250 nan 0.000 0.283 90 G N -0.332 108.601 108.800 0.221 0.000 2.250 90 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.196 90 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.196 90 G C 0.196 175.204 174.900 0.180 0.000 1.308 90 G CA -0.426 44.807 45.100 0.221 0.000 1.207 90 G HN 0.236 nan 8.290 nan 0.000 0.505 91 G N -0.137 108.696 108.800 0.056 0.000 3.518 91 G HA2 0.562 4.522 3.960 -0.000 0.000 0.273 91 G HA3 0.562 4.522 3.960 -0.000 0.000 0.273 91 G C -0.208 174.398 174.900 -0.491 0.000 1.199 91 G CA 0.089 45.034 45.100 -0.259 0.000 0.899 91 G HN 0.442 nan 8.290 nan 0.000 0.533 92 F N -1.938 118.115 119.950 0.171 0.000 2.611 92 F HA 0.562 5.089 4.527 -0.000 0.000 0.324 92 F C 1.170 177.052 175.800 0.137 0.000 1.061 92 F CA -1.377 56.707 58.000 0.139 0.000 0.954 92 F CB 1.295 40.328 39.000 0.055 0.000 1.301 92 F HN -0.284 nan 8.300 nan 0.000 0.482 93 R N 0.147 120.764 120.500 0.195 0.000 2.148 93 R HA 0.051 4.391 4.340 -0.000 0.000 0.227 93 R C -0.438 175.682 176.300 -0.300 0.000 1.103 93 R CA 0.545 56.529 56.100 -0.193 0.000 0.983 93 R CB -0.225 30.039 30.300 -0.060 0.000 0.874 93 R HN 0.573 nan 8.270 nan 0.000 0.451 94 V N 1.642 121.509 119.914 -0.080 0.000 3.865 94 V HA -0.202 3.918 4.120 -0.000 0.000 0.463 94 V C -0.344 175.691 176.094 -0.097 0.000 0.682 94 V CA 1.019 63.268 62.300 -0.086 0.000 1.913 94 V CB -1.430 30.323 31.823 -0.115 0.000 2.326 94 V HN 0.273 nan 8.190 nan 0.000 0.496 95 T N 4.856 119.380 114.554 -0.050 0.000 2.987 95 T HA 0.407 4.757 4.350 -0.000 0.000 0.288 95 T C 0.710 175.395 174.700 -0.025 0.000 0.981 95 T CA 0.568 62.647 62.100 -0.034 0.000 1.031 95 T CB 0.397 69.263 68.868 -0.004 0.000 0.976 95 T HN 1.128 nan 8.240 nan 0.000 0.612 96 T N 1.703 116.233 114.554 -0.039 0.000 2.849 96 T HA 0.302 4.652 4.350 -0.000 0.000 0.284 96 T C -1.653 173.033 174.700 -0.022 0.000 1.004 96 T CA -2.014 60.069 62.100 -0.028 0.000 1.021 96 T CB 1.060 69.906 68.868 -0.036 0.000 1.013 96 T HN 0.009 nan 8.240 nan 0.000 0.527 97 P HA -0.160 nan 4.420 nan 0.000 0.215 97 P C 1.463 178.750 177.300 -0.021 0.000 1.163 97 P CA 1.320 64.406 63.100 -0.024 0.000 0.894 97 P CB 0.036 31.723 31.700 -0.023 0.000 0.791 98 E N -0.428 119.762 120.200 -0.018 0.000 2.153 98 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 98 E C 1.636 178.229 176.600 -0.012 0.000 0.988 98 E CA 1.050 57.442 56.400 -0.013 0.000 0.811 98 E CB -0.178 29.515 29.700 -0.011 0.000 0.746 98 E HN 0.017 nan 8.360 nan 0.000 0.466 99 V N 1.109 121.013 119.914 -0.017 0.000 2.407 99 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 99 V C 2.405 178.496 176.094 -0.006 0.000 1.041 99 V CA 1.231 63.522 62.300 -0.015 0.000 1.040 99 V CB -0.461 31.344 31.823 -0.030 0.000 0.671 99 V HN 0.294 nan 8.190 nan 0.000 0.455 100 L N 0.777 121.994 121.223 -0.010 0.000 2.012 100 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 100 L C 1.981 178.850 176.870 -0.003 0.000 1.073 100 L CA 2.337 57.172 54.840 -0.009 0.000 0.748 100 L CB -0.767 41.275 42.059 -0.029 0.000 0.891 100 L HN 0.305 nan 8.230 nan 0.000 0.431 101 D N -1.129 119.267 120.400 -0.006 0.000 2.133 101 D HA -0.200 4.440 4.640 -0.000 0.000 0.195 101 D C 2.182 178.493 176.300 0.019 0.000 0.997 101 D CA 1.749 55.751 54.000 0.003 0.000 0.840 101 D CB -0.057 40.743 40.800 -0.000 0.000 0.947 101 D HN 0.282 nan 8.370 nan 0.000 0.452 102 V N 0.538 120.463 119.914 0.018 0.000 2.379 102 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 102 V C 2.361 178.479 176.094 0.040 0.000 1.044 102 V CA 1.564 63.880 62.300 0.027 0.000 1.036 102 V CB -0.846 30.989 31.823 0.019 0.000 0.664 102 V HN 0.218 nan 8.190 nan 0.000 0.453 103 A N 0.512 123.354 122.820 0.036 0.000 1.851 103 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 103 A C 1.824 179.452 177.584 0.074 0.000 1.195 103 A CA 1.540 53.608 52.037 0.051 0.000 0.622 103 A CB -0.472 18.552 19.000 0.039 0.000 0.831 103 A HN 0.537 nan 8.150 nan 0.000 0.444 107 L N -0.095 121.240 121.223 0.188 0.000 1.989 107 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 107 L C 2.221 179.335 176.870 0.405 0.000 1.071 107 L CA 2.833 57.861 54.840 0.312 0.000 0.749 107 L CB -0.442 41.788 42.059 0.286 0.000 0.890 107 L HN 0.471 nan 8.230 nan 0.000 0.431 108 F N -0.027 120.014 119.950 0.153 0.000 2.147 108 F HA -0.018 4.508 4.527 -0.000 0.000 0.291 108 F C 2.216 178.068 175.800 0.088 0.000 1.093 108 F CA 0.942 59.023 58.000 0.134 0.000 1.263 108 F CB -0.075 38.976 39.000 0.085 0.000 1.036 108 F HN -0.000 nan 8.300 nan 0.000 0.481 109 G N -1.026 107.820 108.800 0.077 0.000 2.920 109 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.208 109 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.208 109 G C 0.980 175.856 174.900 -0.040 0.000 1.159 109 G CA 0.542 45.607 45.100 -0.058 0.000 0.784 109 G HN 0.445 nan 8.290 nan 0.000 0.535 110 Q N -1.415 118.385 119.800 0.000 0.000 2.258 110 Q HA 0.099 4.439 4.340 -0.000 0.000 0.173 110 Q C 2.310 178.296 176.000 -0.023 0.000 0.618 110 Q CA 0.159 55.957 55.803 -0.008 0.000 0.841 110 Q CB 0.013 28.759 28.738 0.014 0.000 1.177 110 Q HN 0.053 nan 8.270 nan 0.000 0.441 111 V N 1.171 121.076 119.914 -0.014 0.000 2.252 111 V HA -0.232 3.888 4.120 -0.000 0.000 0.249 111 V C 2.253 178.210 176.094 -0.227 0.000 1.056 111 V CA 2.321 64.561 62.300 -0.101 0.000 1.022 111 V CB -1.254 30.512 31.823 -0.096 0.000 0.641 111 V HN 0.646 nan 8.190 nan 0.000 0.445 112 G N -0.229 108.444 108.800 -0.212 0.000 2.418 112 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 112 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 112 G C 1.693 176.558 174.900 -0.059 0.000 1.158 112 G CA 0.514 45.544 45.100 -0.116 0.000 0.771 112 G HN 0.313 nan 8.290 nan 0.000 0.545 113 R N 0.723 121.175 120.500 -0.080 0.000 2.096 113 R HA -0.072 4.268 4.340 -0.000 0.000 0.240 113 R C 2.443 178.718 176.300 -0.042 0.000 1.139 113 R CA 1.278 57.331 56.100 -0.079 0.000 0.952 113 R CB -0.777 29.470 30.300 -0.089 0.000 0.854 113 R HN 0.420 nan 8.270 nan 0.000 0.436 114 E N 0.999 121.178 120.200 -0.035 0.000 2.065 114 E HA -0.217 4.133 4.350 -0.000 0.000 0.201 114 E C 2.226 178.831 176.600 0.009 0.000 1.016 114 E CA 0.966 57.362 56.400 -0.008 0.000 0.818 114 E CB -0.565 29.137 29.700 0.003 0.000 0.749 114 E HN 0.302 nan 8.360 nan 0.000 0.453 115 L N 0.789 122.012 121.223 -0.001 0.000 1.989 115 L HA -0.205 4.135 4.340 -0.000 0.000 0.211 115 L C 2.602 179.491 176.870 0.032 0.000 1.071 115 L CA 1.094 55.938 54.840 0.007 0.000 0.749 115 L CB -0.282 41.762 42.059 -0.025 0.000 0.890 115 L HN 0.006 nan 8.230 nan 0.000 0.431 116 V N 0.231 120.163 119.914 0.030 0.000 2.252 116 V HA -0.360 3.760 4.120 -0.000 0.000 0.249 116 V C 2.220 178.334 176.094 0.032 0.000 1.056 116 V CA 2.243 64.567 62.300 0.041 0.000 1.022 116 V CB -0.884 30.952 31.823 0.022 0.000 0.641 116 V HN 0.540 nan 8.190 nan 0.000 0.445 117 N N -0.079 118.628 118.700 0.011 0.000 2.223 117 N HA -0.112 4.628 4.740 -0.000 0.000 0.185 117 N C 1.829 177.349 175.510 0.017 0.000 1.016 117 N CA 1.323 54.375 53.050 0.002 0.000 0.863 117 N CB -0.283 38.198 38.487 -0.010 0.000 0.983 117 N HN 0.416 nan 8.380 nan 0.000 0.429 118 L N 0.780 122.027 121.223 0.041 0.000 2.056 118 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 118 L C 2.137 179.085 176.870 0.130 0.000 1.078 118 L CA 0.708 55.590 54.840 0.070 0.000 0.749 118 L CB -0.229 41.883 42.059 0.088 0.000 0.901 118 L HN 0.095 nan 8.230 nan 0.000 0.433 119 I N -0.100 120.550 120.570 0.134 0.000 2.163 119 I HA -0.241 3.929 4.170 -0.000 0.000 0.240 119 I C 1.668 177.917 176.117 0.220 0.000 1.081 119 I CA 1.309 62.732 61.300 0.206 0.000 1.353 119 I CB -1.336 36.752 38.000 0.147 0.000 1.054 119 I HN 0.332 nan 8.210 nan 0.000 0.407 120 N N 1.628 120.378 118.700 0.083 0.000 2.626 120 N HA -0.029 4.711 4.740 -0.000 0.000 0.193 120 N C 1.494 176.956 175.510 -0.080 0.000 1.213 120 N CA 0.705 53.736 53.050 -0.032 0.000 0.914 120 N CB -0.108 38.352 38.487 -0.046 0.000 0.994 120 N HN 0.349 nan 8.380 nan 0.000 0.447 121 A N -0.406 122.375 122.820 -0.064 0.000 2.208 121 A HA -0.026 4.294 4.320 -0.000 0.000 0.209 121 A C 1.293 178.665 177.584 -0.354 0.000 1.161 121 A CA 0.598 52.511 52.037 -0.208 0.000 0.782 121 A CB -0.156 18.695 19.000 -0.248 0.000 0.816 121 A HN 0.345 nan 8.150 nan 0.000 0.477 122 H N -1.313 117.730 119.070 -0.046 0.000 2.885 122 H HA 0.352 4.908 4.556 -0.000 0.000 0.260 122 H C 0.946 176.140 175.328 -0.224 0.000 0.985 122 H CA 0.847 56.888 56.048 -0.012 0.000 1.210 122 H CB 0.981 30.842 29.762 0.164 0.000 1.466 122 H HN 0.531 nan 8.280 nan 0.000 0.493 123 G N 0.970 109.491 108.800 -0.465 0.000 2.336 123 G HA2 0.022 3.982 3.960 -0.000 0.000 0.300 123 G HA3 0.022 3.982 3.960 -0.000 0.000 0.300 123 G C -3.003 171.321 174.900 -0.960 0.000 1.375 123 G CA -1.113 43.439 45.100 -0.913 0.000 0.885 123 G HN -0.261 nan 8.290 nan 0.000 0.599 124 P HA 0.251 nan 4.420 nan 0.000 0.235 124 P C -0.232 177.029 177.300 -0.066 0.000 1.765 124 P CA 0.285 63.237 63.100 -0.247 0.000 1.034 124 P CB -0.725 30.912 31.700 -0.105 0.000 1.984 125 Y N 0.663 120.986 120.300 0.038 0.000 2.331 125 Y HA 0.318 4.868 4.550 -0.000 0.000 0.282 125 Y C 1.638 177.562 175.900 0.040 0.000 1.140 125 Y CA -0.796 57.326 58.100 0.037 0.000 1.198 125 Y CB -0.589 37.894 38.460 0.038 0.000 1.159 125 Y HN -0.030 nan 8.280 nan 0.000 0.512 126 A N 1.540 124.492 122.820 0.220 0.000 2.540 126 A HA 0.379 4.699 4.320 -0.000 0.000 0.239 126 A C -0.589 177.059 177.584 0.106 0.000 1.061 126 A CA 0.247 52.369 52.037 0.143 0.000 0.758 126 A CB -0.155 18.917 19.000 0.119 0.000 0.991 126 A HN 0.138 nan 8.150 nan 0.000 0.502 127 V N 2.507 122.488 119.914 0.112 0.000 2.612 127 V HA 0.542 4.662 4.120 -0.000 0.000 0.301 127 V C 0.658 176.837 176.094 0.141 0.000 1.059 127 V CA -0.133 62.229 62.300 0.104 0.000 0.886 127 V CB 1.817 33.699 31.823 0.098 0.000 1.007 127 V HN 1.279 nan 8.190 nan 0.000 0.426 128 G N 5.684 114.573 108.800 0.147 0.000 2.372 128 G HA2 0.702 4.662 3.960 -0.000 0.000 0.283 128 G HA3 0.702 4.662 3.960 -0.000 0.000 0.283 128 G C -0.593 174.556 174.900 0.415 0.000 1.177 128 G CA -0.183 45.073 45.100 0.260 0.000 0.842 128 G HN 0.761 nan 8.290 nan 0.000 0.503 129 I N -0.531 120.304 120.570 0.442 0.000 3.004 129 I HA 0.808 4.978 4.170 -0.000 0.000 0.305 129 I C -0.379 175.762 176.117 0.039 0.000 1.312 129 I CA -0.953 60.498 61.300 0.252 0.000 0.992 129 I CB 1.475 39.557 38.000 0.137 0.000 1.282 129 I HN 0.657 nan 8.210 nan 0.000 0.449 130 T N -1.118 113.271 114.554 -0.275 0.000 2.858 130 T HA 0.595 4.945 4.350 -0.000 0.000 0.285 130 T C 0.913 175.266 174.700 -0.579 0.000 1.052 130 T CA -0.067 61.810 62.100 -0.371 0.000 1.009 130 T CB 1.327 69.826 68.868 -0.615 0.000 1.241 130 T HN 1.036 nan 8.240 nan 0.000 0.542 131 G N -0.464 107.731 108.800 -1.008 0.000 2.559 131 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.216 131 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.216 131 G C 1.003 175.485 174.900 -0.698 0.000 1.126 131 G CA 0.535 44.669 45.100 -1.610 0.000 0.778 131 G HN 0.860 nan 8.290 nan 0.000 0.543 132 E N 0.534 120.446 120.200 -0.480 0.000 2.072 132 E HA -0.036 4.314 4.350 -0.000 0.000 0.190 132 E C 0.066 176.525 176.600 -0.236 0.000 0.982 132 E CA 0.467 56.684 56.400 -0.305 0.000 0.803 132 E CB -0.025 29.509 29.700 -0.276 0.000 0.755 132 E HN 0.412 nan 8.360 nan 0.000 0.453 133 D N 0.269 120.526 120.400 -0.239 0.000 2.412 133 D HA 0.194 4.834 4.640 -0.000 0.000 0.257 133 D C 0.195 176.429 176.300 -0.111 0.000 1.217 133 D CA 0.811 54.731 54.000 -0.133 0.000 0.897 133 D CB 0.671 41.423 40.800 -0.080 0.000 1.132 133 D HN 0.253 nan 8.370 nan 0.000 0.493 134 A N 3.869 126.645 122.820 -0.073 0.000 2.799 134 A HA -0.407 3.913 4.320 -0.000 0.000 0.274 134 A C 0.955 178.497 177.584 -0.070 0.000 1.393 134 A CA 1.356 53.361 52.037 -0.052 0.000 0.909 134 A CB -2.144 16.839 19.000 -0.027 0.000 1.012 134 A HN 0.784 nan 8.150 nan 0.000 0.653 135 Q N -2.990 116.741 119.800 -0.115 0.000 2.451 135 Q HA -0.262 4.078 4.340 -0.000 0.000 0.305 135 Q C 0.870 176.801 176.000 -0.116 0.000 1.345 135 Q CA 0.795 56.520 55.803 -0.130 0.000 0.854 135 Q CB -1.840 26.855 28.738 -0.073 0.000 1.162 135 Q HN 0.839 nan 8.270 nan 0.000 0.440 136 L N -0.593 120.531 121.223 -0.165 0.000 2.081 136 L HA -0.110 4.229 4.340 -0.000 0.000 0.212 136 L C 0.839 177.775 176.870 0.110 0.000 1.080 136 L CA 1.595 56.413 54.840 -0.037 0.000 0.754 136 L CB -0.146 41.908 42.059 -0.009 0.000 0.893 136 L HN 0.465 nan 8.230 nan 0.000 0.433 137 F N -3.011 116.927 119.950 -0.019 0.000 2.639 137 F HA 0.443 4.970 4.527 -0.000 0.000 0.320 137 F C -0.210 175.581 175.800 -0.014 0.000 1.128 137 F CA -1.428 56.564 58.000 -0.014 0.000 1.037 137 F CB 0.171 39.162 39.000 -0.014 0.000 1.288 137 F HN -0.227 nan 8.300 nan 0.000 0.463 138 T N 0.294 114.943 114.554 0.159 0.000 2.881 138 T HA 0.924 5.274 4.350 -0.000 0.000 0.278 138 T C -0.235 174.559 174.700 0.157 0.000 0.982 138 T CA -0.170 61.986 62.100 0.095 0.000 0.989 138 T CB 1.683 70.584 68.868 0.055 0.000 1.058 138 T HN 1.478 nan 8.240 nan 0.000 0.529 139 A N 0.416 123.309 122.820 0.121 0.000 2.469 139 A HA 0.782 5.102 4.320 -0.000 0.000 0.299 139 A C -0.437 177.158 177.584 0.019 0.000 1.098 139 A CA -0.825 51.271 52.037 0.098 0.000 0.737 139 A CB 1.673 20.759 19.000 0.144 0.000 1.312 139 A HN 1.673 nan 8.150 nan 0.000 0.414 140 V N -0.723 119.158 119.914 -0.054 0.000 2.487 140 V HA 0.764 4.884 4.120 -0.000 0.000 0.298 140 V C -0.050 175.914 176.094 -0.216 0.000 1.028 140 V CA -1.049 61.184 62.300 -0.112 0.000 0.860 140 V CB 1.086 32.871 31.823 -0.062 0.000 0.991 140 V HN 1.002 nan 8.190 nan 0.000 0.427 141 R N 3.626 123.928 120.500 -0.330 0.000 2.566 141 R HA 0.212 4.552 4.340 -0.000 0.000 0.273 141 R C 0.293 176.476 176.300 -0.195 0.000 0.981 141 R CA 0.807 56.689 56.100 -0.363 0.000 1.091 141 R CB 0.176 30.306 30.300 -0.282 0.000 0.924 141 R HN 1.046 nan 8.270 nan 0.000 0.411 142 R N 0.943 121.340 120.500 -0.171 0.000 2.919 142 R HA 0.794 5.134 4.340 -0.000 0.000 0.260 142 R C -1.007 175.217 176.300 -0.126 0.000 1.067 142 R CA -0.896 55.130 56.100 -0.125 0.000 1.003 142 R CB 1.831 32.066 30.300 -0.108 0.000 1.192 142 R HN 0.510 nan 8.270 nan 0.000 0.488 143 S N -0.504 115.119 115.700 -0.128 0.000 2.596 143 S HA 0.543 5.012 4.470 -0.000 0.000 0.270 143 S C -0.929 173.556 174.600 -0.192 0.000 1.155 143 S CA -0.518 57.588 58.200 -0.156 0.000 0.827 143 S CB 1.857 64.989 63.200 -0.113 0.000 1.130 143 S HN 0.653 nan 8.310 nan 0.000 0.467 144 V N -0.307 119.446 119.914 -0.268 0.000 3.193 144 V HA 0.879 4.999 4.120 -0.000 0.000 0.320 144 V C 0.628 176.648 176.094 -0.124 0.000 1.112 144 V CA -0.590 61.534 62.300 -0.292 0.000 1.026 144 V CB 0.846 32.220 31.823 -0.749 0.000 1.128 144 V HN 1.039 nan 8.190 nan 0.000 0.452 145 T N -1.630 112.900 114.554 -0.039 0.000 2.924 145 T HA 0.796 5.146 4.350 -0.000 0.000 0.301 145 T C 0.378 175.123 174.700 0.075 0.000 1.120 145 T CA 0.371 62.484 62.100 0.022 0.000 0.940 145 T CB 1.433 70.326 68.868 0.040 0.000 1.591 145 T HN 1.212 nan 8.240 nan 0.000 0.578 146 V N -0.203 119.751 119.914 0.067 0.000 7.185 146 V HA 0.072 4.192 4.120 -0.000 0.000 0.055 146 V C -0.251 175.868 176.094 0.041 0.000 0.798 146 V CA 0.450 62.790 62.300 0.068 0.000 0.443 146 V CB -0.353 31.513 31.823 0.072 0.000 0.766 146 V HN 1.103 nan 8.190 nan 0.000 0.758 147 D N -0.514 119.904 120.400 0.030 0.000 2.266 147 D HA 0.166 4.806 4.640 -0.000 0.000 0.304 147 D C 1.520 177.828 176.300 0.013 0.000 1.080 147 D CA 1.084 55.096 54.000 0.020 0.000 0.850 147 D CB 0.728 41.538 40.800 0.017 0.000 1.515 147 D HN 0.663 nan 8.370 nan 0.000 0.531 148 G N 1.224 110.032 108.800 0.013 0.000 2.511 148 G HA2 0.125 4.085 3.960 -0.000 0.000 0.217 148 G HA3 0.125 4.085 3.960 -0.000 0.000 0.217 148 G C 1.374 176.274 174.900 0.001 0.000 1.133 148 G CA 1.457 46.561 45.100 0.007 0.000 0.792 148 G HN 0.283 nan 8.290 nan 0.000 0.539 149 V N -0.519 119.397 119.914 0.003 0.000 1.622 149 V HA -0.347 3.773 4.120 -0.000 0.000 0.058 149 V C 2.178 178.259 176.094 -0.022 0.000 1.153 149 V CA 1.411 63.705 62.300 -0.010 0.000 1.954 149 V CB -1.936 29.879 31.823 -0.013 0.000 1.657 149 V HN 0.787 nan 8.190 nan 0.000 0.864 150 A N 0.718 123.530 122.820 -0.014 0.000 2.223 150 A HA 0.358 4.678 4.320 -0.000 0.000 0.222 150 A C 1.053 178.626 177.584 -0.019 0.000 1.317 150 A CA 1.080 53.107 52.037 -0.017 0.000 0.985 150 A CB -0.857 18.137 19.000 -0.010 0.000 0.858 150 A HN 1.248 nan 8.150 nan 0.000 0.496 151 T N -1.877 112.661 114.554 -0.026 0.000 2.728 151 T HA 0.395 4.745 4.350 -0.000 0.000 0.296 151 T C -0.567 174.100 174.700 -0.055 0.000 0.940 151 T CA -0.530 61.555 62.100 -0.026 0.000 1.013 151 T CB 1.039 69.900 68.868 -0.012 0.000 0.912 151 T HN 0.280 nan 8.240 nan 0.000 0.484 152 D N 3.611 123.987 120.400 -0.040 0.000 2.365 152 D HA 0.133 4.773 4.640 -0.000 0.000 0.237 152 D C 1.008 177.275 176.300 -0.055 0.000 1.190 152 D CA -0.640 53.330 54.000 -0.049 0.000 0.867 152 D CB 0.268 41.051 40.800 -0.028 0.000 1.050 152 D HN 0.517 nan 8.370 nan 0.000 0.491 153 I N 2.999 123.512 120.570 -0.094 0.000 2.761 153 I HA 0.171 4.341 4.170 -0.000 0.000 0.261 153 I C 1.004 177.087 176.117 -0.056 0.000 1.198 153 I CA 1.338 62.579 61.300 -0.098 0.000 1.482 153 I CB -0.854 37.029 38.000 -0.195 0.000 1.100 153 I HN 0.682 nan 8.210 nan 0.000 0.445 154 G N 0.241 109.016 108.800 -0.042 0.000 2.280 154 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.277 154 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.277 154 G C -0.350 174.568 174.900 0.031 0.000 1.288 154 G CA -0.440 44.654 45.100 -0.009 0.000 1.075 154 G HN 0.063 nan 8.290 nan 0.000 0.480 155 L N 1.137 122.404 121.223 0.075 0.000 2.697 155 L HA 0.344 4.684 4.340 -0.000 0.000 0.239 155 L C 0.160 177.155 176.870 0.208 0.000 1.430 155 L CA -0.087 54.885 54.840 0.220 0.000 1.193 155 L CB -0.733 41.392 42.059 0.110 0.000 1.516 155 L HN 0.303 nan 8.230 nan 0.000 0.439 156 V N -0.326 119.635 119.914 0.079 0.000 2.715 156 V HA 0.906 5.026 4.120 -0.000 0.000 0.310 156 V C 0.525 176.575 176.094 -0.072 0.000 1.054 156 V CA -0.510 61.800 62.300 0.017 0.000 0.928 156 V CB 1.796 33.602 31.823 -0.028 0.000 1.007 156 V HN 0.489 nan 8.190 nan 0.000 0.437 157 G N 1.968 110.737 108.800 -0.053 0.000 2.606 157 G HA2 0.577 4.537 3.960 -0.000 0.000 0.300 157 G HA3 0.577 4.537 3.960 -0.000 0.000 0.300 157 G C -2.131 172.742 174.900 -0.045 0.000 1.360 157 G CA -0.550 44.485 45.100 -0.108 0.000 0.783 157 G HN 0.512 nan 8.290 nan 0.000 0.484 158 D N -0.574 119.796 120.400 -0.049 0.000 2.350 158 D HA 0.446 5.086 4.640 -0.000 0.000 0.238 158 D C -0.045 176.255 176.300 -0.001 0.000 0.989 158 D CA -0.387 53.598 54.000 -0.026 0.000 0.921 158 D CB 2.547 43.325 40.800 -0.037 0.000 1.297 158 D HN 0.171 nan 8.370 nan 0.000 0.490 159 V N 2.058 121.967 119.914 -0.008 0.000 2.450 159 V HA -0.058 4.062 4.120 -0.000 0.000 0.281 159 V C 1.075 177.176 176.094 0.012 0.000 1.019 159 V CA 0.445 62.751 62.300 0.010 0.000 1.062 159 V CB 0.847 32.609 31.823 -0.102 0.000 0.979 159 V HN 0.552 nan 8.190 nan 0.000 0.477 160 D N 3.818 124.246 120.400 0.047 0.000 2.278 160 D HA 0.037 4.677 4.640 -0.000 0.000 0.228 160 D C 0.787 177.108 176.300 0.035 0.000 1.020 160 D CA 1.066 55.084 54.000 0.029 0.000 0.922 160 D CB 0.419 41.237 40.800 0.029 0.000 1.051 160 D HN 0.699 nan 8.370 nan 0.000 0.452 161 Q N -0.442 119.396 119.800 0.064 0.000 2.351 161 Q HA 0.654 4.994 4.340 -0.000 0.000 0.273 161 Q C -1.251 174.814 176.000 0.109 0.000 1.077 161 Q CA -1.044 54.796 55.803 0.062 0.000 0.843 161 Q CB 3.284 32.051 28.738 0.049 0.000 1.367 161 Q HN -0.010 nan 8.270 nan 0.000 0.449 162 V N 0.835 120.801 119.914 0.087 0.000 2.760 162 V HA 0.247 4.367 4.120 -0.000 0.000 0.309 162 V C -0.773 175.373 176.094 0.087 0.000 1.077 162 V CA -0.863 61.510 62.300 0.123 0.000 0.910 162 V CB 1.933 33.792 31.823 0.060 0.000 1.008 162 V HN 0.820 nan 8.190 nan 0.000 0.424 163 N N 1.929 120.690 118.700 0.103 0.000 3.188 163 N HA 0.039 4.779 4.740 -0.000 0.000 0.279 163 N C 1.523 177.067 175.510 0.057 0.000 1.213 163 N CA 0.433 53.521 53.050 0.063 0.000 1.138 163 N CB 0.672 39.189 38.487 0.051 0.000 1.417 163 N HN 0.942 nan 8.380 nan 0.000 0.526 164 T N -0.601 113.979 114.554 0.043 0.000 2.778 164 T HA -0.227 4.123 4.350 -0.000 0.000 0.269 164 T C 1.792 176.505 174.700 0.022 0.000 1.050 164 T CA 1.319 63.438 62.100 0.031 0.000 1.137 164 T CB -0.169 68.711 68.868 0.019 0.000 0.860 164 T HN 0.375 nan 8.240 nan 0.000 0.468 165 A N 2.733 125.565 122.820 0.020 0.000 1.835 165 A HA 0.423 4.743 4.320 -0.000 0.000 0.215 165 A C 2.027 179.618 177.584 0.011 0.000 1.199 165 A CA 1.343 53.387 52.037 0.012 0.000 0.615 165 A CB -1.553 17.453 19.000 0.011 0.000 0.838 165 A HN 1.006 nan 8.150 nan 0.000 0.444 169 D N 0.707 121.088 120.400 -0.030 0.000 2.149 169 D HA -0.015 4.625 4.640 -0.000 0.000 0.201 169 D C 2.169 178.450 176.300 -0.032 0.000 0.972 169 D CA 1.151 55.134 54.000 -0.028 0.000 0.835 169 D CB 0.293 41.088 40.800 -0.008 0.000 0.966 169 D HN 0.188 nan 8.370 nan 0.000 0.476 170 L N 0.289 121.501 121.223 -0.018 0.000 2.005 170 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 170 L C 2.465 179.313 176.870 -0.036 0.000 1.072 170 L CA 0.904 55.741 54.840 -0.006 0.000 0.744 170 L CB -0.466 41.607 42.059 0.023 0.000 0.895 170 L HN 0.070 nan 8.230 nan 0.000 0.433 171 V N -2.915 116.949 119.914 -0.083 0.000 2.594 171 V HA -0.190 3.930 4.120 -0.000 0.000 0.253 171 V C 2.454 178.373 176.094 -0.291 0.000 1.069 171 V CA 1.497 63.691 62.300 -0.178 0.000 1.082 171 V CB -1.363 30.302 31.823 -0.262 0.000 0.680 171 V HN 0.352 nan 8.190 nan 0.000 0.469 172 A N 0.883 123.575 122.820 -0.213 0.000 1.897 172 A HA 0.230 4.550 4.320 -0.000 0.000 0.215 172 A C 2.360 179.900 177.584 -0.073 0.000 1.181 172 A CA 1.682 53.619 52.037 -0.166 0.000 0.620 172 A CB -0.928 18.011 19.000 -0.102 0.000 0.821 172 A HN 0.952 nan 8.150 nan 0.000 0.443 173 A N -1.628 121.168 122.820 -0.039 0.000 2.239 173 A HA 0.374 4.694 4.320 -0.000 0.000 0.209 173 A C 1.774 179.372 177.584 0.023 0.000 1.171 173 A CA 1.318 53.355 52.037 0.000 0.000 0.768 173 A CB -1.064 17.943 19.000 0.012 0.000 0.790 173 A HN 1.924 nan 8.150 nan 0.000 0.478 174 G N -1.205 107.602 108.800 0.011 0.000 2.141 174 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.242 174 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.242 174 G C 0.145 175.088 174.900 0.071 0.000 0.982 174 G CA 0.099 45.224 45.100 0.042 0.000 0.662 174 G HN 0.480 nan 8.290 nan 0.000 0.527 175 R N -0.172 120.366 120.500 0.063 0.000 2.500 175 R HA 0.657 4.997 4.340 -0.000 0.000 0.277 175 R C 0.436 176.784 176.300 0.079 0.000 1.026 175 R CA -0.913 55.245 56.100 0.097 0.000 1.058 175 R CB 0.676 31.024 30.300 0.080 0.000 1.078 175 R HN 0.294 nan 8.270 nan 0.000 0.509 176 I N 4.290 124.925 120.570 0.108 0.000 2.388 176 I HA 0.202 4.372 4.170 -0.000 0.000 0.281 176 I C -1.967 174.213 176.117 0.105 0.000 1.046 176 I CA -2.133 59.221 61.300 0.089 0.000 1.187 176 I CB 1.755 39.806 38.000 0.085 0.000 1.351 176 I HN 0.139 nan 8.210 nan 0.000 0.472 177 P HA 0.059 nan 4.420 nan 0.000 0.271 177 P C -0.473 176.916 177.300 0.149 0.000 1.220 177 P CA -0.020 63.154 63.100 0.123 0.000 0.768 177 P CB 1.569 33.335 31.700 0.110 0.000 0.848 178 V N 5.212 125.237 119.914 0.184 0.000 2.293 178 V HA 0.114 4.234 4.120 -0.000 0.000 0.275 178 V C 0.520 176.782 176.094 0.280 0.000 1.021 178 V CA -0.688 61.755 62.300 0.238 0.000 0.815 178 V CB 1.426 33.392 31.823 0.238 0.000 1.025 178 V HN 0.284 nan 8.190 nan 0.000 0.448 179 V N 3.698 123.747 119.914 0.224 0.000 2.498 179 V HA 0.356 4.476 4.120 -0.000 0.000 0.279 179 V C 0.565 176.666 176.094 0.011 0.000 1.048 179 V CA -0.054 62.352 62.300 0.177 0.000 0.967 179 V CB 1.613 33.527 31.823 0.151 0.000 0.988 179 V HN 0.822 nan 8.190 nan 0.000 0.473 180 S N 2.352 118.077 115.700 0.042 0.000 2.532 180 S HA 0.213 4.683 4.470 -0.000 0.000 0.318 180 S C 0.591 175.183 174.600 -0.014 0.000 1.083 180 S CA -0.583 57.542 58.200 -0.125 0.000 1.131 180 S CB 0.837 64.156 63.200 0.199 0.000 0.973 180 S HN 1.004 nan 8.310 nan 0.000 0.468 181 T N 2.447 116.978 114.554 -0.038 0.000 3.042 181 T HA 0.128 4.478 4.350 -0.000 0.000 0.220 181 T C -0.123 174.635 174.700 0.097 0.000 1.051 181 T CA 0.249 62.395 62.100 0.077 0.000 2.347 181 T CB -1.252 67.621 68.868 0.008 0.000 1.061 181 T HN 0.438 nan 8.240 nan 0.000 0.540 182 L N 2.044 123.335 121.223 0.113 0.000 2.541 182 L HA 0.708 5.048 4.340 -0.000 0.000 0.266 182 L C -0.270 176.569 176.870 -0.052 0.000 0.966 182 L CA -0.890 53.961 54.840 0.018 0.000 0.871 182 L CB 1.767 43.782 42.059 -0.073 0.000 1.232 182 L HN 0.648 nan 8.230 nan 0.000 0.408 183 A N 4.212 127.042 122.820 0.017 0.000 2.475 183 A HA 1.001 5.321 4.320 -0.000 0.000 0.301 183 A C -2.940 174.642 177.584 -0.003 0.000 1.059 183 A CA -1.649 50.344 52.037 -0.073 0.000 0.710 183 A CB 2.083 21.134 19.000 0.086 0.000 1.288 183 A HN 0.320 nan 8.150 nan 0.000 0.408 184 P HA 0.392 nan 4.420 nan 0.000 0.276 184 P C -0.839 176.512 177.300 0.084 0.000 1.244 184 P CA -0.043 63.044 63.100 -0.022 0.000 0.801 184 P CB 0.877 32.532 31.700 -0.076 0.000 1.006 185 D N 0.174 120.664 120.400 0.149 0.000 2.478 185 D HA 0.417 5.057 4.640 -0.000 0.000 0.263 185 D C 1.196 177.536 176.300 0.066 0.000 1.153 185 D CA -0.594 53.494 54.000 0.148 0.000 1.038 185 D CB 0.849 41.793 40.800 0.240 0.000 1.120 185 D HN 0.207 nan 8.370 nan 0.000 0.564 186 A N 0.549 123.396 122.820 0.045 0.000 2.042 186 A HA -0.210 4.110 4.320 -0.000 0.000 0.222 186 A C 1.455 179.050 177.584 0.019 0.000 1.167 186 A CA 1.951 54.002 52.037 0.023 0.000 0.649 186 A CB -0.541 18.469 19.000 0.016 0.000 0.809 186 A HN 0.609 nan 8.150 nan 0.000 0.457 187 D N -2.320 118.099 120.400 0.031 0.000 2.333 187 D HA 0.283 4.923 4.640 -0.000 0.000 0.208 187 D C 1.487 177.787 176.300 0.000 0.000 0.984 187 D CA 1.293 55.303 54.000 0.017 0.000 0.873 187 D CB 0.200 41.016 40.800 0.027 0.000 0.935 187 D HN 0.617 nan 8.370 nan 0.000 0.521 188 G N -0.264 108.534 108.800 -0.004 0.000 2.184 188 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.206 188 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.206 188 G C 0.242 175.095 174.900 -0.077 0.000 0.995 188 G CA 0.096 45.174 45.100 -0.037 0.000 0.651 188 G HN 0.237 nan 8.290 nan 0.000 0.511 189 V N 2.021 121.875 119.914 -0.100 0.000 2.530 189 V HA 0.471 4.591 4.120 -0.000 0.000 0.282 189 V C 1.352 177.181 176.094 -0.441 0.000 1.048 189 V CA -0.612 61.551 62.300 -0.228 0.000 0.997 189 V CB 1.590 33.277 31.823 -0.227 0.000 0.987 189 V HN 0.275 nan 8.190 nan 0.000 0.477 190 V N 5.733 125.432 119.914 -0.357 0.000 2.740 190 V HA 0.169 4.289 4.120 -0.000 0.000 0.303 190 V C 0.157 175.943 176.094 -0.513 0.000 1.054 190 V CA 0.073 62.180 62.300 -0.322 0.000 1.106 190 V CB 0.142 31.855 31.823 -0.184 0.000 0.957 190 V HN 0.829 nan 8.190 nan 0.000 0.486 191 H N 2.560 121.614 119.070 -0.027 0.000 2.768 191 H HA 0.347 4.903 4.556 -0.000 0.000 0.371 191 H C -0.454 174.872 175.328 -0.003 0.000 1.151 191 H CA -0.864 55.176 56.048 -0.014 0.000 1.165 191 H CB 1.838 31.595 29.762 -0.008 0.000 1.722 191 H HN 0.557 nan 8.280 nan 0.000 0.543 192 N N 2.464 121.237 118.700 0.122 0.000 2.444 192 N HA 0.216 4.956 4.740 -0.000 0.000 0.271 192 N C -0.527 175.028 175.510 0.075 0.000 1.069 192 N CA -0.138 52.958 53.050 0.075 0.000 0.965 192 N CB 0.509 39.027 38.487 0.052 0.000 1.092 192 N HN 0.472 nan 8.380 nan 0.000 0.476 193 I N 1.828 122.440 120.570 0.070 0.000 2.562 193 I HA 0.197 4.367 4.170 -0.000 0.000 0.301 193 I C 0.845 176.977 176.117 0.025 0.000 1.003 193 I CA -1.008 60.322 61.300 0.049 0.000 1.127 193 I CB 1.438 39.479 38.000 0.068 0.000 1.304 193 I HN 0.452 nan 8.210 nan 0.000 0.446 194 N N 3.611 122.317 118.700 0.010 0.000 2.438 194 N HA 0.021 4.761 4.740 -0.000 0.000 0.267 194 N C 0.803 176.309 175.510 -0.006 0.000 1.222 194 N CA 0.295 53.350 53.050 0.008 0.000 0.930 194 N CB 1.494 39.985 38.487 0.006 0.000 1.083 194 N HN 0.843 nan 8.380 nan 0.000 0.476 195 A N 4.794 127.613 122.820 -0.002 0.000 1.892 195 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 195 A C 1.678 179.253 177.584 -0.014 0.000 1.188 195 A CA 1.675 53.703 52.037 -0.013 0.000 0.631 195 A CB -0.317 18.686 19.000 0.004 0.000 0.822 195 A HN 0.812 nan 8.150 nan 0.000 0.447 196 D N -0.564 119.835 120.400 -0.002 0.000 2.092 196 D HA -0.162 4.478 4.640 -0.000 0.000 0.193 196 D C 2.362 178.653 176.300 -0.015 0.000 0.994 196 D CA 2.490 56.490 54.000 -0.000 0.000 0.828 196 D CB -0.742 40.064 40.800 0.010 0.000 0.963 196 D HN 0.660 nan 8.370 nan 0.000 0.450 197 T N -0.327 114.216 114.554 -0.020 0.000 2.777 197 T HA -0.030 4.320 4.350 -0.000 0.000 0.266 197 T C 2.180 176.843 174.700 -0.061 0.000 1.040 197 T CA 1.670 63.751 62.100 -0.032 0.000 1.141 197 T CB -0.386 68.466 68.868 -0.027 0.000 0.868 197 T HN 0.100 nan 8.240 nan 0.000 0.444 198 A N 2.236 125.008 122.820 -0.079 0.000 1.883 198 A HA 0.238 4.558 4.320 -0.000 0.000 0.217 198 A C 2.899 180.386 177.584 -0.163 0.000 1.186 198 A CA 2.267 54.213 52.037 -0.151 0.000 0.624 198 A CB -1.557 17.346 19.000 -0.161 0.000 0.822 198 A HN 0.834 nan 8.150 nan 0.000 0.444 199 A N -0.205 122.556 122.820 -0.098 0.000 1.917 199 A HA 0.074 4.394 4.320 -0.000 0.000 0.219 199 A C 2.507 180.055 177.584 -0.059 0.000 1.182 199 A CA 2.395 54.392 52.037 -0.066 0.000 0.633 199 A CB -1.037 17.955 19.000 -0.014 0.000 0.819 199 A HN 1.137 nan 8.150 nan 0.000 0.448 200 A N -0.315 122.474 122.820 -0.051 0.000 1.898 200 A HA 0.193 4.513 4.320 -0.000 0.000 0.216 200 A C 2.516 180.065 177.584 -0.057 0.000 1.181 200 A CA 2.052 54.065 52.037 -0.041 0.000 0.620 200 A CB -1.030 17.951 19.000 -0.032 0.000 0.819 200 A HN 1.050 nan 8.150 nan 0.000 0.442 201 A N 0.107 122.876 122.820 -0.086 0.000 1.851 201 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 201 A C 2.358 179.878 177.584 -0.107 0.000 1.195 201 A CA 2.624 54.602 52.037 -0.099 0.000 0.622 201 A CB -1.441 17.478 19.000 -0.135 0.000 0.831 201 A HN 1.191 nan 8.150 nan 0.000 0.444 202 V N -2.221 117.598 119.914 -0.159 0.000 2.490 202 V HA -0.063 4.057 4.120 -0.000 0.000 0.250 202 V C 2.491 178.548 176.094 -0.062 0.000 1.061 202 V CA 1.850 64.068 62.300 -0.136 0.000 1.064 202 V CB -1.597 30.114 31.823 -0.187 0.000 0.670 202 V HN 0.569 nan 8.190 nan 0.000 0.461 203 A N 0.781 123.572 122.820 -0.049 0.000 1.858 203 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 203 A C 2.363 179.940 177.584 -0.012 0.000 1.190 203 A CA 2.137 54.163 52.037 -0.017 0.000 0.617 203 A CB -0.755 18.240 19.000 -0.009 0.000 0.827 203 A HN 0.734 nan 8.150 nan 0.000 0.443 204 E N -0.103 120.085 120.200 -0.020 0.000 2.051 204 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 204 E C 2.124 178.718 176.600 -0.010 0.000 0.991 204 E CA 1.137 57.529 56.400 -0.014 0.000 0.799 204 E CB -0.311 29.378 29.700 -0.019 0.000 0.748 204 E HN 0.493 nan 8.360 nan 0.000 0.449 205 A N 1.207 124.017 122.820 -0.018 0.000 1.908 205 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 205 A C 2.169 179.754 177.584 0.001 0.000 1.181 205 A CA 1.320 53.352 52.037 -0.009 0.000 0.627 205 A CB -0.609 18.382 19.000 -0.015 0.000 0.818 205 A HN 0.357 nan 8.150 nan 0.000 0.445 206 L N -0.947 120.276 121.223 0.000 0.000 2.599 206 L HA 0.177 4.517 4.340 -0.000 0.000 0.230 206 L C 1.456 178.335 176.870 0.015 0.000 1.141 206 L CA 0.363 55.208 54.840 0.009 0.000 0.877 206 L CB -0.506 41.560 42.059 0.012 0.000 1.009 206 L HN 0.577 nan 8.230 nan 0.000 0.447 207 G N 1.200 110.008 108.800 0.012 0.000 2.314 207 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.292 207 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.292 207 G C 0.350 175.266 174.900 0.026 0.000 1.059 207 G CA 0.115 45.225 45.100 0.018 0.000 0.982 207 G HN 0.505 nan 8.290 nan 0.000 0.505 208 A N -0.632 122.202 122.820 0.024 0.000 2.462 208 A HA 0.627 4.947 4.320 -0.000 0.000 0.243 208 A C 1.282 178.887 177.584 0.035 0.000 1.076 208 A CA 1.073 53.129 52.037 0.032 0.000 0.773 208 A CB 0.456 19.473 19.000 0.029 0.000 1.010 208 A HN 0.771 nan 8.150 nan 0.000 0.493 209 E N 1.028 121.252 120.200 0.041 0.000 2.208 209 E HA -0.003 4.347 4.350 -0.000 0.000 0.193 209 E C 0.198 176.830 176.600 0.052 0.000 0.988 209 E CA 1.529 57.956 56.400 0.046 0.000 0.828 209 E CB 0.014 29.742 29.700 0.048 0.000 0.763 209 E HN 0.618 nan 8.360 nan 0.000 0.478 210 K N -0.917 119.510 120.400 0.045 0.000 2.556 210 K HA 0.397 4.716 4.320 -0.000 0.000 0.274 210 K C -1.933 174.701 176.600 0.057 0.000 0.966 210 K CA -1.033 55.292 56.287 0.064 0.000 0.865 210 K CB 1.856 34.369 32.500 0.023 0.000 1.444 210 K HN -0.034 nan 8.250 nan 0.000 0.433 211 L N 3.209 124.487 121.223 0.092 0.000 2.404 211 L HA 0.498 4.838 4.340 -0.000 0.000 0.272 211 L C -1.628 175.301 176.870 0.099 0.000 0.980 211 L CA -0.298 54.584 54.840 0.071 0.000 0.836 211 L CB 0.995 43.083 42.059 0.047 0.000 1.238 211 L HN 0.570 nan 8.230 nan 0.000 0.408 215 T N -1.577 112.977 114.554 0.000 0.000 2.864 215 T HA 0.307 4.657 4.350 -0.000 0.000 0.299 215 T C -0.787 173.920 174.700 0.010 0.000 1.166 215 T CA -0.705 61.399 62.100 0.006 0.000 1.007 215 T CB 2.381 71.267 68.868 0.030 0.000 1.219 215 T HN 0.507 nan 8.240 nan 0.000 0.506 216 D N 1.265 121.678 120.400 0.023 0.000 2.538 216 D HA 0.320 4.960 4.640 -0.000 0.000 0.234 216 D C -0.135 176.203 176.300 0.064 0.000 1.191 216 D CA 0.297 54.316 54.000 0.031 0.000 0.828 216 D CB 0.091 40.907 40.800 0.026 0.000 0.981 216 D HN 0.375 nan 8.370 nan 0.000 0.490 217 I N 0.692 121.303 120.570 0.069 0.000 2.647 217 I HA 0.053 4.223 4.170 -0.000 0.000 0.295 217 I C 0.934 177.081 176.117 0.051 0.000 1.078 217 I CA -0.829 60.531 61.300 0.099 0.000 1.048 217 I CB 2.495 40.589 38.000 0.157 0.000 1.239 217 I HN -0.245 nan 8.210 nan 0.000 0.421 218 D N 2.932 123.359 120.400 0.046 0.000 2.371 218 D HA 0.112 4.752 4.640 -0.000 0.000 0.221 218 D C 0.647 176.887 176.300 -0.101 0.000 0.986 218 D CA 0.522 54.512 54.000 -0.016 0.000 0.899 218 D CB 0.657 41.453 40.800 -0.006 0.000 0.902 218 D HN 0.743 nan 8.370 nan 0.000 0.530 219 G N -0.176 108.532 108.800 -0.153 0.000 2.336 219 G HA2 0.316 4.276 3.960 -0.000 0.000 0.286 219 G HA3 0.316 4.276 3.960 -0.000 0.000 0.286 219 G C -2.153 172.550 174.900 -0.327 0.000 1.269 219 G CA -0.616 44.332 45.100 -0.254 0.000 0.873 219 G HN 0.188 nan 8.290 nan 0.000 0.494 220 L N 0.025 121.038 121.223 -0.350 0.000 2.325 220 L HA 0.843 5.183 4.340 -0.000 0.000 0.279 220 L C -1.369 175.242 176.870 -0.432 0.000 1.054 220 L CA -1.124 53.570 54.840 -0.244 0.000 0.804 220 L CB 0.987 42.972 42.059 -0.124 0.000 1.200 220 L HN 0.510 nan 8.230 nan 0.000 0.436 221 Y N 3.261 123.515 120.300 -0.077 0.000 2.328 221 Y HA 0.298 4.848 4.550 -0.000 0.000 0.336 221 Y C 1.528 177.415 175.900 -0.021 0.000 0.960 221 Y CA -0.483 57.555 58.100 -0.103 0.000 1.134 221 Y CB 1.856 40.164 38.460 -0.253 0.000 1.166 221 Y HN 0.714 nan 8.280 nan 0.000 0.464 222 T N 2.153 116.768 114.554 0.103 0.000 2.803 222 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 222 T C 0.462 175.230 174.700 0.113 0.000 1.052 222 T CA 1.337 63.486 62.100 0.082 0.000 1.136 222 T CB -0.263 68.634 68.868 0.048 0.000 0.864 222 T HN 0.615 nan 8.240 nan 0.000 0.467 223 R N -1.180 119.406 120.500 0.144 0.000 3.101 223 R HA 0.170 4.510 4.340 -0.000 0.000 0.242 223 R C -0.064 176.340 176.300 0.174 0.000 1.831 223 R CA -0.657 55.531 56.100 0.147 0.000 1.321 223 R CB -0.819 29.538 30.300 0.096 0.000 1.512 223 R HN 0.133 nan 8.270 nan 0.000 0.568 224 W N 3.738 125.059 121.300 0.035 0.000 2.270 224 W HA -0.346 4.314 4.660 -0.000 0.000 0.359 224 W C -0.704 175.701 176.519 -0.192 0.000 1.552 224 W CA 3.448 60.734 57.345 -0.097 0.000 1.537 224 W CB -0.936 28.478 29.460 -0.077 0.000 1.016 224 W HN 0.432 nan 8.180 nan 0.000 0.470 225 P HA -0.253 nan 4.420 nan 0.000 0.218 225 P C 0.293 177.607 177.300 0.023 0.000 1.165 225 P CA 2.349 65.602 63.100 0.255 0.000 0.922 225 P CB -0.530 31.263 31.700 0.154 0.000 0.794 226 D N -0.316 120.084 120.400 -0.000 0.000 2.339 226 D HA 0.043 4.683 4.640 -0.000 0.000 0.256 226 D C 0.927 177.171 176.300 -0.092 0.000 1.214 226 D CA -0.070 53.911 54.000 -0.031 0.000 0.877 226 D CB 0.287 41.095 40.800 0.013 0.000 1.111 226 D HN 0.001 nan 8.370 nan 0.000 0.478 227 R N 2.638 123.057 120.500 -0.136 0.000 2.335 227 R HA 0.079 4.419 4.340 -0.000 0.000 0.223 227 R C 0.380 176.743 176.300 0.105 0.000 0.940 227 R CA 0.105 56.155 56.100 -0.084 0.000 1.086 227 R CB 0.548 30.741 30.300 -0.178 0.000 1.073 227 R HN 0.439 nan 8.270 nan 0.000 0.504 228 D N 0.232 120.662 120.400 0.050 0.000 2.339 228 D HA -0.028 4.612 4.640 -0.000 0.000 0.217 228 D C 0.786 177.111 176.300 0.042 0.000 1.050 228 D CA 0.634 54.656 54.000 0.036 0.000 0.856 228 D CB 0.512 41.321 40.800 0.015 0.000 0.922 228 D HN 0.182 nan 8.370 nan 0.000 0.518 229 S N 0.542 116.296 115.700 0.089 0.000 2.622 229 S HA 0.113 4.583 4.470 -0.000 0.000 0.236 229 S C 0.385 174.996 174.600 0.019 0.000 0.956 229 S CA -0.578 57.664 58.200 0.071 0.000 0.971 229 S CB -0.233 63.026 63.200 0.099 0.000 0.782 229 S HN 0.048 nan 8.310 nan 0.000 0.468 230 L N 3.296 124.483 121.223 -0.061 0.000 2.315 230 L HA 0.484 4.824 4.340 -0.000 0.000 0.283 230 L C -0.358 176.388 176.870 -0.207 0.000 1.089 230 L CA -0.401 54.240 54.840 -0.331 0.000 0.833 230 L CB 1.050 42.876 42.059 -0.389 0.000 1.170 230 L HN 0.300 nan 8.230 nan 0.000 0.442 231 V N 2.501 122.289 119.914 -0.210 0.000 2.394 231 V HA 0.470 4.589 4.120 -0.000 0.000 0.282 231 V C 0.921 176.931 176.094 -0.140 0.000 1.031 231 V CA 0.241 62.461 62.300 -0.134 0.000 0.881 231 V CB 0.894 32.658 31.823 -0.098 0.000 0.982 231 V HN 0.889 nan 8.190 nan 0.000 0.451 232 S N 1.841 117.479 115.700 -0.103 0.000 2.527 232 S HA 0.145 4.615 4.470 -0.000 0.000 0.222 232 S C 0.442 174.994 174.600 -0.081 0.000 0.985 232 S CA 0.638 58.784 58.200 -0.090 0.000 0.921 232 S CB -0.252 62.910 63.200 -0.063 0.000 0.772 232 S HN 1.020 nan 8.310 nan 0.000 0.529 233 E N -0.420 119.734 120.200 -0.077 0.000 2.388 233 E HA 0.523 4.873 4.350 -0.000 0.000 0.289 233 E C -2.066 174.493 176.600 -0.069 0.000 0.944 233 E CA -0.627 55.726 56.400 -0.078 0.000 0.792 233 E CB 1.476 31.144 29.700 -0.052 0.000 1.239 233 E HN 0.183 nan 8.360 nan 0.000 0.412 234 I N 3.793 124.312 120.570 -0.085 0.000 2.686 234 I HA 0.309 4.479 4.170 -0.000 0.000 0.295 234 I C -1.562 174.493 176.117 -0.103 0.000 1.114 234 I CA -0.795 60.458 61.300 -0.079 0.000 1.038 234 I CB 1.809 39.764 38.000 -0.075 0.000 1.238 234 I HN 0.767 nan 8.210 nan 0.000 0.420 235 D N 3.706 124.034 120.400 -0.119 0.000 2.210 235 D HA 0.273 4.912 4.640 -0.000 0.000 0.249 235 D C 0.955 177.128 176.300 -0.213 0.000 1.078 235 D CA -0.346 53.533 54.000 -0.201 0.000 0.875 235 D CB 1.272 41.904 40.800 -0.281 0.000 1.175 235 D HN 0.508 nan 8.370 nan 0.000 0.440 236 T N 2.139 116.565 114.554 -0.214 0.000 2.653 236 T HA -0.242 4.108 4.350 -0.000 0.000 0.267 236 T C 1.948 176.568 174.700 -0.134 0.000 1.037 236 T CA 1.982 63.988 62.100 -0.157 0.000 1.159 236 T CB -0.753 68.026 68.868 -0.147 0.000 0.859 236 T HN 0.739 nan 8.240 nan 0.000 0.449 237 G N 0.581 109.263 108.800 -0.196 0.000 2.418 237 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 237 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 237 G C 1.732 176.621 174.900 -0.018 0.000 1.158 237 G CA 1.497 46.533 45.100 -0.106 0.000 0.771 237 G HN 0.493 nan 8.290 nan 0.000 0.545 238 T N 1.063 115.501 114.554 -0.194 0.000 2.737 238 T HA 0.023 4.373 4.350 -0.000 0.000 0.265 238 T C 2.329 177.045 174.700 0.026 0.000 1.038 238 T CA 0.606 62.692 62.100 -0.023 0.000 1.144 238 T CB -0.210 68.601 68.868 -0.095 0.000 0.866 238 T HN 0.096 nan 8.240 nan 0.000 0.434 239 L N 0.750 121.957 121.223 -0.026 0.000 2.042 239 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 239 L C 2.884 179.760 176.870 0.011 0.000 1.076 239 L CA 1.498 56.331 54.840 -0.012 0.000 0.749 239 L CB -0.601 41.436 42.059 -0.038 0.000 0.893 239 L HN 0.287 nan 8.230 nan 0.000 0.432 240 A N -1.383 121.445 122.820 0.013 0.000 2.019 240 A HA -0.246 4.073 4.320 -0.000 0.000 0.219 240 A C 2.114 179.722 177.584 0.041 0.000 1.164 240 A CA 1.412 53.462 52.037 0.022 0.000 0.644 240 A CB -0.331 18.681 19.000 0.019 0.000 0.805 240 A HN 0.543 nan 8.150 nan 0.000 0.449 241 Q N -1.134 118.706 119.800 0.066 0.000 2.402 241 Q HA 0.208 4.548 4.340 -0.000 0.000 0.206 241 Q C 1.497 177.530 176.000 0.055 0.000 0.919 241 Q CA 0.293 56.137 55.803 0.068 0.000 0.923 241 Q CB 0.104 28.905 28.738 0.105 0.000 1.048 241 Q HN 0.700 nan 8.270 nan 0.000 0.515 242 L N -0.112 121.143 121.223 0.052 0.000 2.477 242 L HA -0.028 4.312 4.340 -0.000 0.000 0.220 242 L C 1.987 178.883 176.870 0.044 0.000 1.106 242 L CA -0.071 54.797 54.840 0.048 0.000 0.851 242 L CB -0.060 42.026 42.059 0.045 0.000 0.994 242 L HN 0.206 nan 8.230 nan 0.000 0.462 243 L N 2.119 123.364 121.223 0.037 0.000 1.990 243 L HA -0.122 4.218 4.340 -0.000 0.000 0.213 243 L C -0.509 176.383 176.870 0.036 0.000 1.072 243 L CA 2.164 57.025 54.840 0.035 0.000 0.755 243 L CB -1.251 40.823 42.059 0.026 0.000 0.889 243 L HN 0.125 nan 8.230 nan 0.000 0.432 244 P HA -0.021 nan 4.420 nan 0.000 0.251 244 P C -0.173 177.146 177.300 0.033 0.000 1.251 244 P CA 1.179 64.297 63.100 0.030 0.000 0.763 244 P CB -0.508 31.207 31.700 0.025 0.000 1.067 245 T N -3.262 111.316 114.554 0.040 0.000 3.748 245 T HA 0.448 4.798 4.350 -0.000 0.000 0.281 245 T C -0.052 174.683 174.700 0.059 0.000 0.977 245 T CA -0.461 61.665 62.100 0.044 0.000 1.056 245 T CB -0.638 68.255 68.868 0.042 0.000 1.138 245 T HN -0.089 nan 8.240 nan 0.000 0.498 246 L N 0.164 121.424 121.223 0.061 0.000 2.211 246 L HA 0.766 5.106 4.340 -0.000 0.000 0.259 246 L C -0.465 176.449 176.870 0.073 0.000 1.031 246 L CA -1.592 53.299 54.840 0.085 0.000 0.877 246 L CB 1.398 43.510 42.059 0.088 0.000 1.457 246 L HN 0.071 nan 8.230 nan 0.000 0.466 247 E N 0.246 120.504 120.200 0.097 0.000 2.301 247 E HA 0.206 4.556 4.350 -0.000 0.000 0.275 247 E C 0.584 177.209 176.600 0.043 0.000 1.030 247 E CA -0.251 56.177 56.400 0.046 0.000 0.852 247 E CB 0.861 30.590 29.700 0.050 0.000 1.060 247 E HN 0.372 nan 8.360 nan 0.000 0.401 248 L N 1.436 122.666 121.223 0.013 0.000 2.187 248 L HA -0.065 4.275 4.340 -0.000 0.000 0.213 248 L C 1.383 178.276 176.870 0.037 0.000 1.100 248 L CA 1.080 55.937 54.840 0.027 0.000 0.765 248 L CB -0.576 41.491 42.059 0.013 0.000 0.904 248 L HN 0.626 nan 8.230 nan 0.000 0.437 252 P HA -0.104 nan 4.420 nan 0.000 0.216 252 P C 1.197 178.509 177.300 0.020 0.000 1.153 252 P CA 1.529 64.644 63.100 0.026 0.000 0.844 252 P CB -0.000 31.718 31.700 0.031 0.000 0.787 253 K N 0.091 120.508 120.400 0.027 0.000 2.009 253 K HA -0.071 4.249 4.320 -0.000 0.000 0.210 253 K C 2.299 178.907 176.600 0.013 0.000 1.049 253 K CA 1.101 57.401 56.287 0.022 0.000 0.929 253 K CB -1.554 30.965 32.500 0.033 0.000 0.714 253 K HN 0.094 nan 8.250 nan 0.000 0.440 254 V N 1.979 121.903 119.914 0.017 0.000 2.237 254 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 254 V C 2.318 178.411 176.094 -0.001 0.000 1.046 254 V CA 1.804 64.108 62.300 0.007 0.000 1.007 254 V CB -0.545 31.288 31.823 0.017 0.000 0.638 254 V HN 0.372 nan 8.190 nan 0.000 0.445 255 E N 0.138 120.340 120.200 0.004 0.000 2.130 255 E HA -0.251 4.099 4.350 -0.000 0.000 0.196 255 E C 2.289 178.883 176.600 -0.009 0.000 0.998 255 E CA 1.338 57.736 56.400 -0.002 0.000 0.806 255 E CB -0.334 29.367 29.700 0.002 0.000 0.738 255 E HN 0.615 nan 8.360 nan 0.000 0.459 256 A N 0.773 123.589 122.820 -0.008 0.000 1.877 256 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 256 A C 2.465 180.039 177.584 -0.017 0.000 1.186 256 A CA 1.395 53.424 52.037 -0.013 0.000 0.620 256 A CB -0.905 18.090 19.000 -0.008 0.000 0.822 256 A HN 0.381 nan 8.150 nan 0.000 0.443 257 C N -0.841 118.449 119.300 -0.017 0.000 2.413 257 C HA -0.072 4.388 4.460 -0.000 0.000 0.276 257 C C 2.645 177.614 174.990 -0.034 0.000 1.236 257 C CA 1.001 60.002 59.018 -0.027 0.000 1.735 257 C CB -1.601 26.117 27.740 -0.036 0.000 2.031 257 C HN 0.627 nan 8.230 nan 0.000 0.474 258 L N 0.438 121.642 121.223 -0.031 0.000 1.989 258 L HA -0.173 4.167 4.340 -0.000 0.000 0.211 258 L C 3.044 179.896 176.870 -0.030 0.000 1.071 258 L CA 1.498 56.317 54.840 -0.034 0.000 0.749 258 L CB -0.731 41.312 42.059 -0.026 0.000 0.890 258 L HN 0.316 nan 8.230 nan 0.000 0.431 259 R N 0.371 120.857 120.500 -0.024 0.000 2.105 259 R HA -0.188 4.152 4.340 -0.000 0.000 0.239 259 R C 2.031 178.317 176.300 -0.024 0.000 1.135 259 R CA 1.764 57.850 56.100 -0.023 0.000 0.967 259 R CB -0.310 29.976 30.300 -0.023 0.000 0.861 259 R HN 0.395 nan 8.270 nan 0.000 0.442 260 A N 0.591 123.397 122.820 -0.024 0.000 1.832 260 A HA -0.108 4.212 4.320 -0.000 0.000 0.214 260 A C 2.328 179.899 177.584 -0.021 0.000 1.204 260 A CA 1.816 53.841 52.037 -0.021 0.000 0.606 260 A CB -1.117 17.874 19.000 -0.016 0.000 0.849 260 A HN 0.263 nan 8.150 nan 0.000 0.445 261 V N -1.631 118.265 119.914 -0.030 0.000 2.453 261 V HA -0.222 3.898 4.120 -0.000 0.000 0.252 261 V C 2.065 178.138 176.094 -0.035 0.000 1.068 261 V CA 2.063 64.341 62.300 -0.038 0.000 1.070 261 V CB -0.877 30.910 31.823 -0.060 0.000 0.664 261 V HN 0.423 nan 8.190 nan 0.000 0.461 262 I N 1.786 122.335 120.570 -0.035 0.000 2.584 262 I HA 0.077 4.247 4.170 -0.000 0.000 0.255 262 I C 2.621 178.725 176.117 -0.020 0.000 1.145 262 I CA 1.540 62.822 61.300 -0.031 0.000 1.462 262 I CB -1.677 36.304 38.000 -0.031 0.000 1.102 262 I HN 0.484 nan 8.210 nan 0.000 0.433 263 G N 0.036 108.825 108.800 -0.018 0.000 2.708 263 G HA2 0.138 4.098 3.960 -0.000 0.000 0.210 263 G HA3 0.138 4.098 3.960 -0.000 0.000 0.210 263 G C 1.349 176.244 174.900 -0.008 0.000 1.141 263 G CA 0.890 45.982 45.100 -0.013 0.000 0.788 263 G HN 0.543 nan 8.290 nan 0.000 0.531 264 G N -1.469 107.326 108.800 -0.008 0.000 2.545 264 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.195 264 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.195 264 G C 0.287 175.188 174.900 0.002 0.000 1.009 264 G CA -0.098 45.001 45.100 -0.002 0.000 0.703 264 G HN 0.629 nan 8.290 nan 0.000 0.479 265 V N 4.246 124.160 119.914 0.000 0.000 2.441 265 V HA 0.110 4.229 4.120 -0.000 0.000 0.279 265 V C 0.237 176.335 176.094 0.006 0.000 0.990 265 V CA 0.214 62.518 62.300 0.008 0.000 1.116 265 V CB 0.747 32.575 31.823 0.007 0.000 0.977 265 V HN 0.315 nan 8.190 nan 0.000 0.470 266 P HA -0.167 nan 4.420 nan 0.000 0.220 266 P C 0.460 177.763 177.300 0.005 0.000 1.155 266 P CA 1.852 64.964 63.100 0.020 0.000 0.880 266 P CB 0.183 31.909 31.700 0.043 0.000 0.790 267 S N -2.893 112.815 115.700 0.013 0.000 2.543 267 S HA 0.701 5.171 4.470 -0.000 0.000 0.274 267 S C -1.335 173.248 174.600 -0.027 0.000 1.149 267 S CA -0.662 57.511 58.200 -0.045 0.000 0.866 267 S CB 1.817 64.981 63.200 -0.060 0.000 1.111 267 S HN 0.259 nan 8.310 nan 0.000 0.457 268 A N 2.188 124.925 122.820 -0.138 0.000 2.365 268 A HA 0.831 5.151 4.320 -0.000 0.000 0.318 268 A C -0.747 176.706 177.584 -0.219 0.000 1.091 268 A CA -0.705 51.297 52.037 -0.058 0.000 0.763 268 A CB 0.887 19.860 19.000 -0.045 0.000 1.248 268 A HN 0.896 nan 8.150 nan 0.000 0.442 269 H N 1.482 120.526 119.070 -0.044 0.000 2.572 269 H HA 0.468 5.024 4.556 -0.000 0.000 0.359 269 H C -1.167 174.136 175.328 -0.041 0.000 1.134 269 H CA -0.464 55.551 56.048 -0.054 0.000 1.187 269 H CB 1.994 31.711 29.762 -0.075 0.000 1.597 269 H HN 0.494 nan 8.280 nan 0.000 0.524 270 I N 5.379 125.979 120.570 0.050 0.000 2.503 270 I HA 0.092 4.262 4.170 -0.000 0.000 0.277 270 I C 0.345 176.468 176.117 0.011 0.000 1.078 270 I CA -0.455 60.857 61.300 0.020 0.000 1.184 270 I CB 0.409 38.401 38.000 -0.013 0.000 1.353 270 I HN 0.341 nan 8.210 nan 0.000 0.490 271 I N 1.049 121.634 120.570 0.025 0.000 2.918 271 I HA 0.482 4.651 4.170 -0.000 0.000 0.316 271 I C -0.302 175.819 176.117 0.007 0.000 1.001 271 I CA -0.436 60.868 61.300 0.007 0.000 1.142 271 I CB 1.348 39.350 38.000 0.003 0.000 1.356 271 I HN 0.331 nan 8.210 nan 0.000 0.524 272 D N 1.985 122.386 120.400 0.001 0.000 2.365 272 D HA 0.427 5.067 4.640 -0.000 0.000 0.237 272 D C 1.200 177.509 176.300 0.014 0.000 1.190 272 D CA -0.018 53.986 54.000 0.007 0.000 0.867 272 D CB 1.013 41.815 40.800 0.003 0.000 1.050 272 D HN 0.789 nan 8.370 nan 0.000 0.491 273 G N 3.431 112.238 108.800 0.011 0.000 2.776 273 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.209 273 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.209 273 G C 1.272 176.175 174.900 0.005 0.000 1.145 273 G CA -0.022 45.084 45.100 0.011 0.000 0.791 273 G HN 0.469 nan 8.290 nan 0.000 0.530 274 R N -0.503 119.999 120.500 0.004 0.000 2.299 274 R HA 0.117 4.457 4.340 -0.000 0.000 0.197 274 R C 0.090 176.395 176.300 0.008 0.000 0.971 274 R CA -0.094 56.007 56.100 0.003 0.000 1.030 274 R CB 0.264 30.567 30.300 0.006 0.000 0.932 274 R HN 0.221 nan 8.270 nan 0.000 0.477 275 V N 1.780 121.703 119.914 0.014 0.000 2.465 275 V HA 0.088 4.208 4.120 -0.000 0.000 0.279 275 V C 0.474 176.579 176.094 0.019 0.000 1.045 275 V CA -0.463 61.847 62.300 0.017 0.000 0.938 275 V CB 1.606 33.440 31.823 0.019 0.000 0.986 275 V HN 0.103 nan 8.190 nan 0.000 0.467 276 T N 5.046 119.603 114.554 0.006 0.000 2.902 276 T HA 0.109 4.459 4.350 -0.000 0.000 0.301 276 T C 0.614 175.323 174.700 0.015 0.000 1.012 276 T CA 0.325 62.394 62.100 -0.052 0.000 1.151 276 T CB -0.304 68.528 68.868 -0.059 0.000 0.946 276 T HN 0.877 nan 8.240 nan 0.000 0.542 277 H N -0.699 118.397 119.070 0.044 0.000 2.839 277 H HA -0.200 4.356 4.556 -0.000 0.000 0.298 277 H C 1.791 177.117 175.328 -0.003 0.000 1.224 277 H CA 0.564 56.617 56.048 0.008 0.000 1.144 277 H CB -2.112 27.630 29.762 -0.033 0.000 1.372 277 H HN 0.987 nan 8.280 nan 0.000 0.408 278 C N -2.410 116.953 119.300 0.105 0.000 2.413 278 C HA -0.101 4.359 4.460 -0.000 0.000 0.277 278 C C 2.527 177.530 174.990 0.022 0.000 1.265 278 C CA 0.697 59.749 59.018 0.058 0.000 1.752 278 C CB -1.337 26.440 27.740 0.062 0.000 1.998 278 C HN 0.393 nan 8.230 nan 0.000 0.489 279 V N 1.406 121.351 119.914 0.052 0.000 2.407 279 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 279 V C 2.823 178.854 176.094 -0.104 0.000 1.055 279 V CA 2.110 64.397 62.300 -0.022 0.000 1.049 279 V CB -0.754 31.072 31.823 0.006 0.000 0.662 279 V HN 0.616 nan 8.190 nan 0.000 0.455 280 L N -0.398 120.791 121.223 -0.056 0.000 2.093 280 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 280 L C 2.440 179.267 176.870 -0.072 0.000 1.085 280 L CA 1.027 55.830 54.840 -0.061 0.000 0.755 280 L CB -0.451 41.495 42.059 -0.188 0.000 0.904 280 L HN 0.229 nan 8.230 nan 0.000 0.435 281 V N -0.395 119.470 119.914 -0.081 0.000 2.307 281 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 281 V C 2.379 178.353 176.094 -0.200 0.000 1.045 281 V CA 1.832 64.073 62.300 -0.099 0.000 1.024 281 V CB -0.416 31.374 31.823 -0.055 0.000 0.651 281 V HN 0.393 nan 8.190 nan 0.000 0.449 282 E N 0.072 120.131 120.200 -0.234 0.000 2.347 282 E HA -0.085 4.265 4.350 -0.000 0.000 0.196 282 E C 1.797 178.058 176.600 -0.564 0.000 1.008 282 E CA 1.125 57.323 56.400 -0.336 0.000 0.852 282 E CB -0.119 29.416 29.700 -0.274 0.000 0.783 282 E HN 0.601 nan 8.360 nan 0.000 0.505 283 L N -1.492 119.337 121.223 -0.656 0.000 2.575 283 L HA 0.219 4.559 4.340 -0.000 0.000 0.228 283 L C 0.564 176.651 176.870 -1.304 0.000 1.075 283 L CA 0.153 54.369 54.840 -1.039 0.000 0.867 283 L CB 0.252 41.591 42.059 -1.200 0.000 1.097 283 L HN 0.062 nan 8.230 nan 0.000 0.485 284 F N -1.210 118.544 119.950 -0.326 0.000 2.775 284 F HA 0.264 4.791 4.527 -0.000 0.000 0.313 284 F C 0.261 175.988 175.800 -0.122 0.000 1.121 284 F CA -0.205 57.701 58.000 -0.156 0.000 1.206 284 F CB 0.895 39.893 39.000 -0.004 0.000 1.052 284 F HN -0.249 nan 8.300 nan 0.000 0.524 285 T N -0.416 114.019 114.554 -0.199 0.000 2.912 285 T HA 0.129 4.479 4.350 -0.000 0.000 0.299 285 T C -0.247 174.348 174.700 -0.175 0.000 1.052 285 T CA -0.543 61.512 62.100 -0.075 0.000 0.996 285 T CB 2.248 71.083 68.868 -0.056 0.000 1.070 285 T HN -0.123 nan 8.240 nan 0.000 0.465 286 D N 2.230 122.629 120.400 -0.002 0.000 2.519 286 D HA 0.256 4.896 4.640 -0.000 0.000 0.238 286 D C 0.562 176.848 176.300 -0.023 0.000 1.192 286 D CA -0.205 53.799 54.000 0.006 0.000 0.835 286 D CB -0.107 40.797 40.800 0.173 0.000 0.975 286 D HN 0.682 nan 8.370 nan 0.000 0.490 287 A N -0.391 122.392 122.820 -0.063 0.000 2.492 287 A HA 0.395 4.715 4.320 -0.000 0.000 0.254 287 A C 1.502 179.054 177.584 -0.054 0.000 1.091 287 A CA 0.074 52.083 52.037 -0.046 0.000 0.768 287 A CB 0.494 19.463 19.000 -0.052 0.000 1.028 287 A HN 0.245 nan 8.150 nan 0.000 0.498 288 G N 2.510 111.291 108.800 -0.032 0.000 3.262 288 G HA2 0.248 4.208 3.960 -0.000 0.000 0.222 288 G HA3 0.248 4.208 3.960 -0.000 0.000 0.222 288 G C 0.712 175.586 174.900 -0.044 0.000 1.269 288 G CA 0.610 45.690 45.100 -0.033 0.000 1.032 288 G HN 1.010 nan 8.290 nan 0.000 0.502 289 T N -1.453 113.072 114.554 -0.048 0.000 2.884 289 T HA 0.557 4.907 4.350 -0.000 0.000 0.298 289 T C 0.741 175.411 174.700 -0.050 0.000 0.998 289 T CA 0.188 62.258 62.100 -0.050 0.000 1.124 289 T CB 1.756 70.597 68.868 -0.044 0.000 0.931 289 T HN 1.465 nan 8.240 nan 0.000 0.531 290 G N 2.037 110.799 108.800 -0.062 0.000 2.757 290 G HA2 0.048 4.008 3.960 -0.000 0.000 0.638 290 G HA3 0.048 4.008 3.960 -0.000 0.000 0.638 290 G C -0.458 174.397 174.900 -0.075 0.000 1.344 290 G CA -0.537 44.527 45.100 -0.058 0.000 0.855 290 G HN 1.091 nan 8.290 nan 0.000 0.537 291 T N 0.864 115.372 114.554 -0.077 0.000 2.792 291 T HA 0.579 4.929 4.350 -0.000 0.000 0.280 291 T C 0.159 174.782 174.700 -0.129 0.000 0.990 291 T CA -0.414 61.622 62.100 -0.105 0.000 0.960 291 T CB 1.667 70.461 68.868 -0.122 0.000 0.939 291 T HN 0.692 nan 8.240 nan 0.000 0.439 292 K N 3.175 123.471 120.400 -0.173 0.000 2.235 292 K HA 0.600 4.920 4.320 -0.000 0.000 0.266 292 K C -1.032 175.417 176.600 -0.252 0.000 0.980 292 K CA -0.599 55.490 56.287 -0.331 0.000 0.849 292 K CB 0.847 33.169 32.500 -0.297 0.000 1.098 292 K HN 0.343 nan 8.250 nan 0.000 0.445 293 V N 5.007 124.754 119.914 -0.278 0.000 2.472 293 V HA 0.446 4.566 4.120 -0.000 0.000 0.290 293 V C -0.333 175.659 176.094 -0.170 0.000 1.037 293 V CA -0.743 61.448 62.300 -0.182 0.000 0.908 293 V CB 1.311 33.050 31.823 -0.139 0.000 0.985 293 V HN 0.635 nan 8.190 nan 0.000 0.454 294 V N 1.739 121.570 119.914 -0.138 0.000 2.925 294 V HA 0.652 4.772 4.120 -0.000 0.000 0.311 294 V C -0.249 175.760 176.094 -0.143 0.000 1.104 294 V CA -1.215 61.015 62.300 -0.117 0.000 0.954 294 V CB 1.943 33.715 31.823 -0.087 0.000 1.022 294 V HN 0.784 nan 8.190 nan 0.000 0.427 295 R N 1.829 122.258 120.500 -0.118 0.000 2.458 295 R HA 0.535 4.875 4.340 -0.000 0.000 0.303 295 R C 0.041 176.197 176.300 -0.239 0.000 1.013 295 R CA 1.032 57.049 56.100 -0.139 0.000 1.026 295 R CB 0.382 30.637 30.300 -0.076 0.000 0.948 295 R HN 1.394 nan 8.270 nan 0.000 0.417 296 G N 4.798 113.364 108.800 -0.389 0.000 2.413 296 G HA2 0.244 4.204 3.960 -0.000 0.000 0.285 296 G HA3 0.244 4.204 3.960 -0.000 0.000 0.285 296 G C -1.294 173.224 174.900 -0.637 0.000 1.337 296 G CA -0.556 44.019 45.100 -0.874 0.000 1.324 296 G HN 0.467 nan 8.290 nan 0.000 0.611 297 E N 0.445 120.503 120.200 -0.236 0.000 2.263 297 E HA 0.852 5.202 4.350 -0.000 0.000 0.264 297 E C 0.297 176.904 176.600 0.012 0.000 0.923 297 E CA -0.159 56.198 56.400 -0.072 0.000 0.802 297 E CB 2.575 32.259 29.700 -0.027 0.000 1.228 297 E HN 1.704 nan 8.360 nan 0.000 0.417 298 G N 1.037 109.826 108.800 -0.018 0.000 2.592 298 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.685 298 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.685 298 G C 0.155 175.044 174.900 -0.018 0.000 1.278 298 G CA -0.791 44.239 45.100 -0.117 0.000 0.822 298 G HN 0.529 nan 8.290 nan 0.000 0.652 299 H N 0.820 119.970 119.070 0.134 0.000 2.426 299 H HA -0.164 4.392 4.556 -0.000 0.000 0.298 299 H C 2.376 177.839 175.328 0.225 0.000 1.107 299 H CA 2.450 58.619 56.048 0.201 0.000 1.298 299 H CB -0.116 29.737 29.762 0.152 0.000 1.377 299 H HN 0.899 nan 8.280 nan 0.000 0.519 300 H N -2.079 117.141 119.070 0.249 0.000 2.462 300 H HA -0.030 4.526 4.556 -0.000 0.000 0.292 300 H C 1.841 177.234 175.328 0.110 0.000 1.049 300 H CA 1.107 57.227 56.048 0.121 0.000 1.334 300 H CB -0.319 29.388 29.762 -0.092 0.000 1.404 300 H HN 0.300 nan 8.280 nan 0.000 0.544 301 H N 0.214 119.138 119.070 -0.244 0.000 2.495 301 H HA -0.033 4.522 4.556 -0.000 0.000 0.287 301 H C 1.410 176.659 175.328 -0.132 0.000 1.033 301 H CA 1.325 57.261 56.048 -0.187 0.000 1.307 301 H CB 0.193 29.743 29.762 -0.354 0.000 1.401 301 H HN 0.649 nan 8.280 nan 0.000 0.555 302 H N -1.279 117.892 119.070 0.167 0.000 2.388 302 H HA -0.051 4.505 4.556 -0.000 0.000 0.304 302 H C 2.075 177.500 175.328 0.163 0.000 1.049 302 H CA 0.447 56.585 56.048 0.150 0.000 1.371 302 H CB 0.134 29.992 29.762 0.161 0.000 1.436 302 H HN 0.396 nan 8.280 nan 0.000 0.544 303 H N 0.624 119.860 119.070 0.277 0.000 2.521 303 H HA -0.027 4.528 4.556 -0.000 0.000 0.286 303 H C 0.124 175.532 175.328 0.134 0.000 1.034 303 H CA 0.989 57.163 56.048 0.210 0.000 1.278 303 H CB 0.405 30.337 29.762 0.284 0.000 1.386 303 H HN 0.399 nan 8.280 nan 0.000 0.567 304 H N 0.000 119.189 119.070 0.198 0.000 2.539 304 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 304 H CA 0.000 56.125 56.048 0.128 0.000 1.023 304 H CB 0.000 29.846 29.762 0.139 0.000 1.292 304 H HN 0.000 nan 8.280 nan 0.000 0.496