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 1npr_1_A DATA FIRST_RESID 7 DATA SEQUENCE QELEKKWYAL QVEPGKENEA KENLLKVLEL EGLKDLVDEV IVPAEEKVVI DATA SEQUENCE RAQGKEKYRL SLKGNARDIS VLGKKGVTTF RIENGEVKVV ESVEGDTcVN DATA SEQUENCE APPISKPGQK ITcKENKTEA KIVLDNKIFP GYILIKAHMN DKLLMAIEKT DATA SEQUENCE PHVFRPVMVG GKPVPLKEEE VQNILNQIKR GVKPSKVEFE KGDQVRVIEG DATA SEQUENCE PFMNFTGTVE EVHPEKRKLT VMISIFGRMT PVELDFDQVE KI 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 175.998 176.000 -0.004 0.000 1.003 7 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 7 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 8 E N 0.836 121.034 120.200 -0.003 0.000 2.195 8 E HA 0.444 4.805 4.350 0.018 0.000 0.271 8 E C -0.548 176.051 176.600 -0.001 0.000 0.923 8 E CA -0.660 55.735 56.400 -0.008 0.000 0.790 8 E CB 2.068 31.761 29.700 -0.012 0.000 1.155 8 E HN 0.359 nan 8.360 nan 0.000 0.402 9 L N 2.990 124.211 121.223 -0.002 0.000 2.584 9 L HA 0.002 4.353 4.340 0.018 0.000 0.272 9 L C 0.021 176.914 176.870 0.039 0.000 1.195 9 L CA 0.447 55.302 54.840 0.024 0.000 0.920 9 L CB 0.185 42.256 42.059 0.019 0.000 1.173 9 L HN 0.527 nan 8.230 nan 0.000 0.489 10 E N 5.068 125.294 120.200 0.045 0.000 2.383 10 E HA 0.149 4.510 4.350 0.018 0.000 0.264 10 E C -0.639 175.989 176.600 0.046 0.000 1.050 10 E CA -0.255 56.162 56.400 0.029 0.000 0.896 10 E CB 1.048 30.759 29.700 0.018 0.000 0.982 10 E HN 0.504 nan 8.360 nan 0.000 0.424 11 K N 2.067 122.464 120.400 -0.005 0.000 2.106 11 K HA 0.397 4.728 4.320 0.018 0.000 0.246 11 K C -0.322 176.220 176.600 -0.097 0.000 0.987 11 K CA -0.618 55.657 56.287 -0.019 0.000 0.904 11 K CB 1.217 33.672 32.500 -0.074 0.000 1.071 11 K HN 0.246 nan 8.250 nan 0.000 0.453 12 K N 0.581 120.946 120.400 -0.059 0.000 2.340 12 K HA 0.320 4.651 4.320 0.018 0.000 0.244 12 K C -1.114 175.317 176.600 -0.281 0.000 0.973 12 K CA -0.813 55.371 56.287 -0.171 0.000 0.828 12 K CB 1.257 33.638 32.500 -0.198 0.000 1.226 12 K HN 0.384 nan 8.250 nan 0.000 0.437 13 W N 1.235 122.367 121.300 -0.280 0.000 2.272 13 W HA 0.283 4.955 4.660 0.020 0.000 0.318 13 W C -0.512 175.711 176.519 -0.494 0.000 1.255 13 W CA 0.063 57.278 57.345 -0.215 0.000 1.200 13 W CB 0.488 29.860 29.460 -0.147 0.000 1.170 13 W HN 0.380 nan 8.180 nan 0.000 0.549 14 Y N 1.409 121.869 120.300 0.265 0.000 2.457 14 Y HA 0.569 5.130 4.550 0.019 0.000 0.343 14 Y C 0.162 176.160 175.900 0.163 0.000 0.994 14 Y CA -1.743 56.449 58.100 0.153 0.000 1.031 14 Y CB 1.386 39.898 38.460 0.086 0.000 1.246 14 Y HN 0.451 nan 8.280 nan 0.000 0.449 15 A N 4.420 127.389 122.820 0.249 0.000 2.320 15 A HA 0.704 5.035 4.320 0.018 0.000 0.287 15 A C -0.722 177.029 177.584 0.277 0.000 1.181 15 A CA -0.473 51.694 52.037 0.217 0.000 0.831 15 A CB 0.177 19.227 19.000 0.083 0.000 1.102 15 A HN 0.758 nan 8.150 nan 0.000 0.513 16 L N 1.669 123.057 121.223 0.275 0.000 2.375 16 L HA 0.416 4.767 4.340 0.018 0.000 0.268 16 L C 0.325 177.318 176.870 0.206 0.000 1.058 16 L CA -0.468 54.498 54.840 0.210 0.000 0.803 16 L CB 1.317 43.460 42.059 0.141 0.000 1.212 16 L HN 0.734 nan 8.230 nan 0.000 0.451 17 Q N 1.677 121.552 119.800 0.125 0.000 2.333 17 Q HA 0.533 4.884 4.340 0.018 0.000 0.265 17 Q C -0.863 175.228 176.000 0.152 0.000 0.989 17 Q CA -0.382 55.435 55.803 0.024 0.000 0.842 17 Q CB 2.533 31.323 28.738 0.086 0.000 1.262 17 Q HN 0.520 nan 8.270 nan 0.000 0.451 18 V N -0.497 119.416 119.914 -0.003 0.000 3.158 18 V HA 0.496 4.627 4.120 0.018 0.000 0.311 18 V C -0.515 175.478 176.094 -0.167 0.000 1.181 18 V CA -1.151 60.978 62.300 -0.284 0.000 1.054 18 V CB 2.004 33.732 31.823 -0.158 0.000 1.085 18 V HN 0.689 nan 8.190 nan 0.000 0.446 19 E N 2.483 122.467 120.200 -0.360 0.000 2.406 19 E HA 0.237 4.598 4.350 0.018 0.000 0.258 19 E C -2.442 174.138 176.600 -0.033 0.000 1.043 19 E CA -1.338 55.013 56.400 -0.081 0.000 0.929 19 E CB 0.484 30.103 29.700 -0.135 0.000 0.969 19 E HN 0.555 nan 8.360 nan 0.000 0.462 20 P HA -0.108 nan 4.420 nan 0.000 0.261 20 P C 0.694 177.985 177.300 -0.014 0.000 1.173 20 P CA 1.037 64.153 63.100 0.026 0.000 0.760 20 P CB 0.540 32.270 31.700 0.049 0.000 0.783 21 G N 2.870 111.662 108.800 -0.013 0.000 2.234 21 G HA2 -0.322 3.649 3.960 0.018 0.000 0.260 21 G HA3 -0.322 3.649 3.960 0.018 0.000 0.260 21 G C 0.745 175.603 174.900 -0.070 0.000 0.987 21 G CA 0.272 45.353 45.100 -0.032 0.000 0.625 21 G HN 0.547 nan 8.290 nan 0.000 0.532 22 K N 0.117 120.449 120.400 -0.114 0.000 2.455 22 K HA 0.357 4.688 4.320 0.018 0.000 0.206 22 K C 1.562 178.093 176.600 -0.115 0.000 1.027 22 K CA 0.226 56.402 56.287 -0.185 0.000 1.113 22 K CB 0.379 32.618 32.500 -0.434 0.000 0.850 22 K HN 0.298 nan 8.250 nan 0.000 0.503 23 E N 0.931 121.102 120.200 -0.049 0.000 2.114 23 E HA -0.241 4.121 4.350 0.018 0.000 0.199 23 E C 1.073 177.677 176.600 0.007 0.000 1.008 23 E CA 1.673 58.071 56.400 -0.004 0.000 0.810 23 E CB -0.176 29.546 29.700 0.037 0.000 0.739 23 E HN 0.313 nan 8.360 nan 0.000 0.456 24 N N -0.278 118.423 118.700 0.002 0.000 2.188 24 N HA -0.138 4.613 4.740 0.018 0.000 0.184 24 N C 1.528 177.046 175.510 0.014 0.000 1.018 24 N CA 0.945 54.003 53.050 0.013 0.000 0.858 24 N CB 0.043 38.535 38.487 0.009 0.000 0.989 24 N HN 0.125 nan 8.380 nan 0.000 0.426 25 E N 0.554 120.752 120.200 -0.003 0.000 2.072 25 E HA -0.049 4.312 4.350 0.018 0.000 0.191 25 E C 1.960 178.605 176.600 0.074 0.000 0.985 25 E CA 1.033 57.453 56.400 0.033 0.000 0.801 25 E CB -0.117 29.585 29.700 0.003 0.000 0.750 25 E HN 0.350 nan 8.360 nan 0.000 0.452 26 A N 1.253 124.102 122.820 0.048 0.000 1.933 26 A HA -0.261 4.070 4.320 0.018 0.000 0.218 26 A C 2.071 179.676 177.584 0.036 0.000 1.175 26 A CA 1.832 53.900 52.037 0.052 0.000 0.628 26 A CB -0.443 18.561 19.000 0.007 0.000 0.814 26 A HN 0.144 nan 8.150 nan 0.000 0.444 27 K N -0.534 119.888 120.400 0.036 0.000 2.026 27 K HA -0.184 4.147 4.320 0.018 0.000 0.208 27 K C 1.829 178.449 176.600 0.033 0.000 1.048 27 K CA 1.553 57.864 56.287 0.040 0.000 0.929 27 K CB -0.164 32.365 32.500 0.048 0.000 0.713 27 K HN 0.327 nan 8.250 nan 0.000 0.439 28 E N 1.063 121.283 120.200 0.033 0.000 2.085 28 E HA -0.177 4.184 4.350 0.018 0.000 0.194 28 E C 1.860 178.473 176.600 0.021 0.000 0.994 28 E CA 1.203 57.620 56.400 0.027 0.000 0.801 28 E CB -0.496 29.221 29.700 0.028 0.000 0.743 28 E HN 0.370 nan 8.360 nan 0.000 0.453 29 N N 0.875 119.591 118.700 0.026 0.000 2.069 29 N HA -0.159 4.592 4.740 0.018 0.000 0.191 29 N C 1.804 177.314 175.510 -0.001 0.000 1.031 29 N CA 0.661 53.716 53.050 0.008 0.000 0.852 29 N CB -0.571 37.919 38.487 0.005 0.000 1.018 29 N HN 0.074 nan 8.380 nan 0.000 0.423 30 L N 1.085 122.311 121.223 0.005 0.000 1.989 30 L HA -0.095 4.256 4.340 0.018 0.000 0.211 30 L C 1.894 178.766 176.870 0.003 0.000 1.071 30 L CA 1.474 56.316 54.840 0.002 0.000 0.749 30 L CB -0.846 41.221 42.059 0.013 0.000 0.890 30 L HN 0.193 nan 8.230 nan 0.000 0.431 31 L N -0.722 120.506 121.223 0.010 0.000 2.013 31 L HA -0.308 4.043 4.340 0.018 0.000 0.212 31 L C 2.622 179.493 176.870 0.002 0.000 1.073 31 L CA 1.857 56.701 54.840 0.008 0.000 0.753 31 L CB -0.766 41.301 42.059 0.013 0.000 0.890 31 L HN 0.287 nan 8.230 nan 0.000 0.432 32 K N -0.403 119.998 120.400 0.001 0.000 2.103 32 K HA -0.144 4.187 4.320 0.018 0.000 0.207 32 K C 2.033 178.628 176.600 -0.008 0.000 1.048 32 K CA 1.189 57.474 56.287 -0.003 0.000 0.930 32 K CB -0.215 32.282 32.500 -0.004 0.000 0.716 32 K HN 0.110 nan 8.250 nan 0.000 0.444 33 V N 1.659 121.567 119.914 -0.010 0.000 2.515 33 V HA -0.191 3.940 4.120 0.018 0.000 0.250 33 V C 2.054 178.141 176.094 -0.012 0.000 1.058 33 V CA 1.406 63.697 62.300 -0.014 0.000 1.064 33 V CB -0.327 31.485 31.823 -0.019 0.000 0.675 33 V HN 0.279 nan 8.190 nan 0.000 0.461 34 L N -0.165 121.052 121.223 -0.009 0.000 2.201 34 L HA -0.157 4.194 4.340 0.018 0.000 0.212 34 L C 2.529 179.394 176.870 -0.009 0.000 1.105 34 L CA 1.419 56.254 54.840 -0.009 0.000 0.775 34 L CB -0.443 41.612 42.059 -0.006 0.000 0.913 34 L HN 0.374 nan 8.230 nan 0.000 0.440 35 E N 1.063 121.258 120.200 -0.007 0.000 2.015 35 E HA -0.178 4.183 4.350 0.018 0.000 0.191 35 E C 2.180 178.775 176.600 -0.009 0.000 0.991 35 E CA 1.383 57.779 56.400 -0.007 0.000 0.802 35 E CB -0.306 29.391 29.700 -0.005 0.000 0.759 35 E HN 0.324 nan 8.360 nan 0.000 0.447 36 L N 0.627 121.844 121.223 -0.009 0.000 2.127 36 L HA -0.123 4.228 4.340 0.018 0.000 0.211 36 L C 1.801 178.664 176.870 -0.011 0.000 1.089 36 L CA 1.207 56.041 54.840 -0.010 0.000 0.757 36 L CB -0.374 41.678 42.059 -0.012 0.000 0.899 36 L HN 0.177 nan 8.230 nan 0.000 0.434 37 E N 0.089 120.282 120.200 -0.012 0.000 2.474 37 E HA 0.097 4.458 4.350 0.018 0.000 0.195 37 E C 1.150 177.743 176.600 -0.012 0.000 1.039 37 E CA 0.611 57.004 56.400 -0.012 0.000 0.881 37 E CB 0.347 30.039 29.700 -0.013 0.000 0.970 37 E HN 0.403 nan 8.360 nan 0.000 0.486 38 G N 2.080 110.873 108.800 -0.012 0.000 2.350 38 G HA2 -0.266 3.705 3.960 0.018 0.000 0.298 38 G HA3 -0.266 3.705 3.960 0.018 0.000 0.298 38 G C 0.572 175.464 174.900 -0.014 0.000 1.037 38 G CA 0.523 45.615 45.100 -0.012 0.000 1.074 38 G HN 0.345 nan 8.290 nan 0.000 0.511 39 L N -1.453 119.762 121.223 -0.013 0.000 2.920 39 L HA 0.219 4.570 4.340 0.018 0.000 0.257 39 L C 2.471 179.332 176.870 -0.014 0.000 1.150 39 L CA 0.129 54.961 54.840 -0.013 0.000 0.959 39 L CB -0.065 41.987 42.059 -0.012 0.000 1.321 39 L HN 0.218 nan 8.230 nan 0.000 0.555 40 K N 0.684 121.077 120.400 -0.013 0.000 2.144 40 K HA -0.290 4.041 4.320 0.018 0.000 0.209 40 K C 1.336 177.926 176.600 -0.016 0.000 1.047 40 K CA 2.164 58.444 56.287 -0.012 0.000 0.927 40 K CB -0.208 32.286 32.500 -0.010 0.000 0.716 40 K HN 0.171 nan 8.250 nan 0.000 0.454 41 D N 0.692 121.080 120.400 -0.020 0.000 2.264 41 D HA -0.075 4.576 4.640 0.018 0.000 0.208 41 D C 1.405 177.687 176.300 -0.029 0.000 0.966 41 D CA 0.636 54.620 54.000 -0.026 0.000 0.864 41 D CB 0.106 40.886 40.800 -0.033 0.000 0.933 41 D HN 0.131 nan 8.370 nan 0.000 0.499 42 L N -0.445 120.766 121.223 -0.020 0.000 2.554 42 L HA 0.134 4.485 4.340 0.018 0.000 0.226 42 L C -0.135 176.737 176.870 0.003 0.000 1.137 42 L CA -0.025 54.815 54.840 0.001 0.000 0.863 42 L CB 0.451 42.523 42.059 0.021 0.000 0.985 42 L HN -0.129 nan 8.230 nan 0.000 0.451 43 V N -0.855 119.049 119.914 -0.018 0.000 2.443 43 V HA 0.206 4.337 4.120 0.018 0.000 0.293 43 V C -0.115 175.951 176.094 -0.048 0.000 1.021 43 V CA -0.568 61.711 62.300 -0.034 0.000 0.848 43 V CB 1.868 33.678 31.823 -0.022 0.000 0.998 43 V HN 0.007 nan 8.190 nan 0.000 0.424 44 D N 2.498 122.846 120.400 -0.087 0.000 2.327 44 D HA 0.163 4.814 4.640 0.018 0.000 0.205 44 D C 0.477 176.734 176.300 -0.072 0.000 0.989 44 D CA 0.755 54.706 54.000 -0.081 0.000 0.873 44 D CB 1.019 41.756 40.800 -0.106 0.000 0.955 44 D HN 0.690 nan 8.370 nan 0.000 0.515 45 E N -0.443 119.695 120.200 -0.103 0.000 2.372 45 E HA 0.420 4.781 4.350 0.018 0.000 0.279 45 E C -1.481 175.144 176.600 0.043 0.000 0.946 45 E CA -0.568 55.819 56.400 -0.022 0.000 0.769 45 E CB 3.392 33.096 29.700 0.006 0.000 1.230 45 E HN -0.303 nan 8.360 nan 0.000 0.442 46 V N 3.768 123.746 119.914 0.108 0.000 2.488 46 V HA 0.411 4.542 4.120 0.018 0.000 0.293 46 V C -0.863 175.326 176.094 0.159 0.000 1.027 46 V CA -0.709 61.672 62.300 0.134 0.000 0.862 46 V CB 1.175 33.048 31.823 0.084 0.000 1.008 46 V HN 0.513 nan 8.190 nan 0.000 0.428 47 I N 4.842 125.538 120.570 0.210 0.000 2.569 47 I HA 0.525 4.706 4.170 0.018 0.000 0.296 47 I C -0.157 176.040 176.117 0.133 0.000 1.028 47 I CA -0.943 60.457 61.300 0.168 0.000 1.082 47 I CB 2.255 40.366 38.000 0.185 0.000 1.264 47 I HN 0.231 nan 8.210 nan 0.000 0.429 48 V N 7.096 127.071 119.914 0.102 0.000 2.347 48 V HA 0.277 4.408 4.120 0.018 0.000 0.280 48 V C -2.122 174.025 176.094 0.089 0.000 1.021 48 V CA -1.598 60.760 62.300 0.097 0.000 0.847 48 V CB 1.354 33.221 31.823 0.073 0.000 0.990 48 V HN 0.557 nan 8.190 nan 0.000 0.444 49 P HA 0.313 nan 4.420 nan 0.000 0.254 49 P C -0.115 177.233 177.300 0.081 0.000 1.467 49 P CA 0.714 63.882 63.100 0.113 0.000 1.281 49 P CB 0.153 31.982 31.700 0.215 0.000 1.754 50 A N 1.856 124.704 122.820 0.047 0.000 2.467 50 A HA 0.629 4.960 4.320 0.018 0.000 0.301 50 A C -1.501 176.092 177.584 0.015 0.000 1.126 50 A CA -0.638 51.413 52.037 0.024 0.000 0.632 50 A CB 1.079 20.095 19.000 0.026 0.000 1.331 50 A HN 0.269 nan 8.150 nan 0.000 0.482 51 E N 0.549 120.752 120.200 0.006 0.000 2.224 51 E HA 0.457 4.818 4.350 0.018 0.000 0.265 51 E C -1.035 175.567 176.600 0.004 0.000 0.878 51 E CA -0.348 56.054 56.400 0.004 0.000 0.759 51 E CB 1.226 30.924 29.700 -0.003 0.000 1.164 51 E HN 0.562 nan 8.360 nan 0.000 0.414 52 E N 3.561 123.764 120.200 0.007 0.000 2.338 52 E HA 0.230 4.591 4.350 0.018 0.000 0.272 52 E C -0.605 175.995 176.600 -0.001 0.000 1.029 52 E CA 0.132 56.535 56.400 0.004 0.000 0.872 52 E CB 1.209 30.914 29.700 0.008 0.000 1.015 52 E HN 0.274 nan 8.360 nan 0.000 0.417 53 K N 1.178 121.574 120.400 -0.006 0.000 2.508 53 K HA 0.433 4.765 4.320 0.018 0.000 0.260 53 K C -1.301 175.288 176.600 -0.019 0.000 0.949 53 K CA -0.848 55.433 56.287 -0.010 0.000 0.834 53 K CB 2.384 34.880 32.500 -0.007 0.000 1.365 53 K HN 0.180 nan 8.250 nan 0.000 0.437 54 V N 2.235 122.133 119.914 -0.026 0.000 2.394 54 V HA 0.319 4.450 4.120 0.018 0.000 0.282 54 V C -0.474 175.589 176.094 -0.052 0.000 1.031 54 V CA -0.808 61.461 62.300 -0.051 0.000 0.881 54 V CB 1.539 33.322 31.823 -0.066 0.000 0.982 54 V HN 0.423 nan 8.190 nan 0.000 0.451 55 V N 6.667 126.538 119.914 -0.072 0.000 2.378 55 V HA 0.486 4.618 4.120 0.018 0.000 0.288 55 V C -0.154 175.871 176.094 -0.115 0.000 1.016 55 V CA -0.345 61.919 62.300 -0.060 0.000 0.840 55 V CB 1.556 33.352 31.823 -0.045 0.000 0.994 55 V HN 0.668 nan 8.190 nan 0.000 0.431 56 I N 5.787 126.303 120.570 -0.090 0.000 2.336 56 I HA 0.567 4.749 4.170 0.018 0.000 0.292 56 I C 0.209 176.297 176.117 -0.048 0.000 0.991 56 I CA -0.431 60.777 61.300 -0.152 0.000 1.227 56 I CB 1.309 39.242 38.000 -0.111 0.000 1.366 56 I HN 0.502 nan 8.210 nan 0.000 0.466 57 R N 4.639 125.111 120.500 -0.046 0.000 2.750 57 R HA 0.841 5.192 4.340 0.018 0.000 0.281 57 R C -1.077 175.252 176.300 0.049 0.000 0.972 57 R CA -0.971 55.128 56.100 -0.002 0.000 0.912 57 R CB 2.309 32.603 30.300 -0.011 0.000 1.187 57 R HN 0.675 nan 8.270 nan 0.000 0.464 58 A N 1.992 124.836 122.820 0.040 0.000 2.410 58 A HA 0.262 4.593 4.320 0.018 0.000 0.289 58 A C -0.523 177.081 177.584 0.033 0.000 1.200 58 A CA -0.584 51.488 52.037 0.058 0.000 0.751 58 A CB 0.744 19.782 19.000 0.064 0.000 1.161 58 A HN 0.886 nan 8.150 nan 0.000 0.459 59 Q N 1.479 121.300 119.800 0.036 0.000 2.452 59 Q HA -0.274 4.077 4.340 0.018 0.000 0.318 59 Q C 1.129 177.137 176.000 0.012 0.000 1.386 59 Q CA 1.293 57.110 55.803 0.023 0.000 0.872 59 Q CB -1.869 26.881 28.738 0.020 0.000 1.151 59 Q HN 2.454 nan 8.270 nan 0.000 0.417 60 G N -1.061 107.745 108.800 0.011 0.000 2.363 60 G HA2 -0.313 3.658 3.960 0.018 0.000 0.238 60 G HA3 -0.313 3.658 3.960 0.018 0.000 0.238 60 G C 0.098 174.994 174.900 -0.006 0.000 1.062 60 G CA 0.416 45.517 45.100 0.002 0.000 0.629 60 G HN 0.206 nan 8.290 nan 0.000 0.514 61 K N 1.573 121.968 120.400 -0.009 0.000 2.174 61 K HA 0.457 4.789 4.320 0.018 0.000 0.275 61 K C 0.122 176.702 176.600 -0.033 0.000 1.015 61 K CA -0.526 55.747 56.287 -0.023 0.000 0.933 61 K CB 1.716 34.200 32.500 -0.027 0.000 1.025 61 K HN 0.573 nan 8.250 nan 0.000 0.463 62 E N 2.405 122.576 120.200 -0.048 0.000 2.259 62 E HA 0.014 4.375 4.350 0.018 0.000 0.281 62 E C 0.149 176.680 176.600 -0.115 0.000 1.037 62 E CA -0.269 56.093 56.400 -0.063 0.000 0.854 62 E CB 0.588 30.254 29.700 -0.056 0.000 1.051 62 E HN 0.257 nan 8.360 nan 0.000 0.409 63 K N 3.130 123.446 120.400 -0.141 0.000 2.262 63 K HA 0.114 4.445 4.320 0.018 0.000 0.200 63 K C -0.339 175.872 176.600 -0.648 0.000 1.058 63 K CA 0.758 56.835 56.287 -0.351 0.000 0.974 63 K CB 0.462 32.834 32.500 -0.214 0.000 0.910 63 K HN 0.467 nan 8.250 nan 0.000 0.484 64 Y N -0.504 119.776 120.300 -0.034 0.000 2.588 64 Y HA 0.447 5.008 4.550 0.018 0.000 0.343 64 Y C -0.486 175.385 175.900 -0.050 0.000 1.065 64 Y CA -1.117 56.962 58.100 -0.036 0.000 1.038 64 Y CB 2.057 40.497 38.460 -0.033 0.000 1.297 64 Y HN -0.233 nan 8.280 nan 0.000 0.467 65 R N 2.679 123.262 120.500 0.139 0.000 2.625 65 R HA 0.641 4.992 4.340 0.018 0.000 0.286 65 R C -2.402 173.931 176.300 0.056 0.000 1.406 65 R CA -0.211 55.923 56.100 0.056 0.000 1.052 65 R CB 0.383 30.696 30.300 0.022 0.000 1.203 65 R HN 0.734 nan 8.270 nan 0.000 0.502 66 L N 1.701 122.943 121.223 0.032 0.000 2.341 66 L HA 0.544 4.895 4.340 0.018 0.000 0.267 66 L C 0.149 177.018 176.870 -0.001 0.000 1.009 66 L CA -1.204 53.645 54.840 0.014 0.000 0.819 66 L CB 2.236 44.291 42.059 -0.007 0.000 1.323 66 L HN 0.438 nan 8.230 nan 0.000 0.425 67 S N 1.210 116.910 115.700 -0.001 0.000 2.552 67 S HA 0.024 4.506 4.470 0.018 0.000 0.289 67 S C 0.847 175.444 174.600 -0.006 0.000 1.304 67 S CA -0.482 57.717 58.200 -0.003 0.000 1.063 67 S CB 0.897 64.096 63.200 -0.001 0.000 0.848 67 S HN 0.495 nan 8.310 nan 0.000 0.499 68 L N 3.036 124.257 121.223 -0.004 0.000 2.056 68 L HA 0.108 4.459 4.340 0.018 0.000 0.207 68 L C 1.110 177.981 176.870 0.001 0.000 1.078 68 L CA 1.715 56.553 54.840 -0.003 0.000 0.749 68 L CB -0.340 41.720 42.059 0.001 0.000 0.901 68 L HN 0.605 nan 8.230 nan 0.000 0.433 69 K N -0.144 120.258 120.400 0.003 0.000 2.298 69 K HA 0.484 4.815 4.320 0.018 0.000 0.280 69 K C -0.166 176.435 176.600 0.002 0.000 1.032 69 K CA 0.495 56.785 56.287 0.005 0.000 0.958 69 K CB 0.188 32.693 32.500 0.008 0.000 0.978 69 K HN 0.391 nan 8.250 nan 0.000 0.472 70 G N 2.308 111.109 108.800 0.002 0.000 2.359 70 G HA2 -0.069 3.902 3.960 0.018 0.000 0.293 70 G HA3 -0.069 3.902 3.960 0.018 0.000 0.293 70 G C -1.531 173.369 174.900 -0.000 0.000 1.300 70 G CA -1.030 44.070 45.100 0.000 0.000 0.888 70 G HN 0.610 nan 8.290 nan 0.000 0.541 71 N N 0.462 119.161 118.700 -0.002 0.000 2.453 71 N HA 0.477 5.228 4.740 0.018 0.000 0.253 71 N C 0.830 176.337 175.510 -0.004 0.000 1.252 71 N CA 0.571 53.619 53.050 -0.002 0.000 0.917 71 N CB 1.158 39.643 38.487 -0.004 0.000 1.117 71 N HN 1.135 nan 8.380 nan 0.000 0.442 72 A N 2.107 124.926 122.820 -0.002 0.000 2.566 72 A HA 0.069 4.401 4.320 0.018 0.000 0.245 72 A C 0.300 177.879 177.584 -0.008 0.000 1.056 72 A CA 0.555 52.591 52.037 -0.002 0.000 0.757 72 A CB -0.219 18.781 19.000 -0.000 0.000 0.979 72 A HN 0.628 nan 8.150 nan 0.000 0.508 73 R N 1.833 122.327 120.500 -0.010 0.000 2.621 73 R HA 0.479 4.830 4.340 0.018 0.000 0.284 73 R C -1.755 174.536 176.300 -0.015 0.000 0.998 73 R CA -0.763 55.325 56.100 -0.022 0.000 0.895 73 R CB 2.032 32.310 30.300 -0.038 0.000 1.195 73 R HN 0.724 nan 8.270 nan 0.000 0.450 74 D N 1.431 121.818 120.400 -0.022 0.000 2.252 74 D HA 0.548 5.199 4.640 0.018 0.000 0.245 74 D C -0.973 175.305 176.300 -0.037 0.000 1.009 74 D CA -0.271 53.724 54.000 -0.009 0.000 0.870 74 D CB 1.605 42.399 40.800 -0.010 0.000 1.251 74 D HN 0.195 nan 8.370 nan 0.000 0.460 75 I N 0.946 121.513 120.570 -0.004 0.000 2.548 75 I HA 0.257 4.438 4.170 0.018 0.000 0.287 75 I C -0.638 175.522 176.117 0.072 0.000 1.103 75 I CA -0.447 60.818 61.300 -0.059 0.000 1.049 75 I CB 2.047 39.942 38.000 -0.175 0.000 1.232 75 I HN 0.085 nan 8.210 nan 0.000 0.429 76 S N 4.728 120.460 115.700 0.053 0.000 2.509 76 S HA 0.887 5.368 4.470 0.018 0.000 0.297 76 S C -0.394 174.305 174.600 0.165 0.000 1.118 76 S CA -0.752 57.502 58.200 0.091 0.000 1.074 76 S CB 1.893 65.117 63.200 0.041 0.000 1.038 76 S HN 0.493 nan 8.310 nan 0.000 0.498 77 V N 1.013 121.034 119.914 0.178 0.000 2.760 77 V HA 0.569 4.700 4.120 0.018 0.000 0.309 77 V C -0.685 175.478 176.094 0.116 0.000 1.077 77 V CA -1.035 61.379 62.300 0.190 0.000 0.910 77 V CB 1.314 33.295 31.823 0.263 0.000 1.008 77 V HN 0.784 nan 8.190 nan 0.000 0.424 78 L N 4.290 125.566 121.223 0.088 0.000 2.369 78 L HA 0.582 4.933 4.340 0.018 0.000 0.279 78 L C 1.202 178.105 176.870 0.055 0.000 1.108 78 L CA 0.664 55.537 54.840 0.056 0.000 0.852 78 L CB 0.789 42.873 42.059 0.042 0.000 1.169 78 L HN 1.073 nan 8.230 nan 0.000 0.452 79 G N 2.585 111.413 108.800 0.047 0.000 2.773 79 G HA2 0.135 4.106 3.960 0.018 0.000 0.186 79 G HA3 0.135 4.106 3.960 0.018 0.000 0.186 79 G C 0.645 175.562 174.900 0.029 0.000 1.411 79 G CA -0.256 44.871 45.100 0.045 0.000 1.054 79 G HN 0.636 nan 8.290 nan 0.000 0.579 80 K N -0.276 120.138 120.400 0.025 0.000 1.995 80 K HA 0.046 4.377 4.320 0.018 0.000 0.207 80 K C 2.347 178.954 176.600 0.013 0.000 1.041 80 K CA 1.051 57.349 56.287 0.017 0.000 0.942 80 K CB -0.230 32.280 32.500 0.016 0.000 0.731 80 K HN 0.282 nan 8.250 nan 0.000 0.439 81 K N -0.560 119.846 120.400 0.010 0.000 2.228 81 K HA 0.079 4.410 4.320 0.018 0.000 0.202 81 K C 1.007 177.609 176.600 0.004 0.000 1.051 81 K CA 0.752 57.042 56.287 0.006 0.000 0.960 81 K CB 0.696 33.198 32.500 0.003 0.000 0.743 81 K HN 0.395 nan 8.250 nan 0.000 0.458 82 G N -0.013 108.790 108.800 0.006 0.000 2.586 82 G HA2 0.190 4.161 3.960 0.018 0.000 0.105 82 G HA3 0.190 4.161 3.960 0.018 0.000 0.105 82 G C -1.581 173.323 174.900 0.006 0.000 1.129 82 G CA -0.707 44.395 45.100 0.003 0.000 1.127 82 G HN -0.125 nan 8.290 nan 0.000 0.532 83 V N 1.064 120.974 119.914 -0.006 0.000 2.483 83 V HA 0.726 4.857 4.120 0.018 0.000 0.295 83 V C -0.286 175.780 176.094 -0.047 0.000 1.035 83 V CA -0.303 61.992 62.300 -0.009 0.000 0.896 83 V CB 1.551 33.370 31.823 -0.007 0.000 0.986 83 V HN 0.724 nan 8.190 nan 0.000 0.447 84 T N 2.754 117.270 114.554 -0.064 0.000 2.841 84 T HA 0.483 4.844 4.350 0.018 0.000 0.285 84 T C -0.306 174.246 174.700 -0.248 0.000 0.991 84 T CA -0.403 61.575 62.100 -0.204 0.000 0.966 84 T CB 1.500 70.211 68.868 -0.262 0.000 0.962 84 T HN 0.668 nan 8.240 nan 0.000 0.438 85 T N 3.713 118.076 114.554 -0.318 0.000 2.792 85 T HA 0.617 4.978 4.350 0.018 0.000 0.280 85 T C -0.708 173.796 174.700 -0.327 0.000 0.990 85 T CA -0.455 61.522 62.100 -0.206 0.000 0.960 85 T CB 0.290 69.102 68.868 -0.094 0.000 0.939 85 T HN 0.315 nan 8.240 nan 0.000 0.439 86 F N 1.757 121.699 119.950 -0.013 0.000 2.432 86 F HA 0.656 5.194 4.527 0.019 0.000 0.329 86 F C 0.752 176.536 175.800 -0.026 0.000 1.076 86 F CA -1.225 56.767 58.000 -0.014 0.000 1.018 86 F CB 1.339 40.334 39.000 -0.008 0.000 1.201 86 F HN 0.254 nan 8.300 nan 0.000 0.489 87 R N 2.782 123.381 120.500 0.164 0.000 2.480 87 R HA 0.686 5.037 4.340 0.018 0.000 0.306 87 R C -1.756 174.587 176.300 0.073 0.000 0.958 87 R CA -0.462 55.687 56.100 0.081 0.000 0.861 87 R CB 1.035 31.359 30.300 0.040 0.000 1.171 87 R HN 0.767 nan 8.270 nan 0.000 0.445 88 I N 4.739 125.334 120.570 0.041 0.000 2.382 88 I HA 0.334 4.515 4.170 0.018 0.000 0.286 88 I C -0.669 175.456 176.117 0.013 0.000 1.002 88 I CA -0.399 60.915 61.300 0.023 0.000 1.135 88 I CB 1.622 39.624 38.000 0.003 0.000 1.288 88 I HN 0.717 nan 8.210 nan 0.000 0.448 89 E N 5.426 125.635 120.200 0.015 0.000 2.400 89 E HA 0.299 4.660 4.350 0.018 0.000 0.285 89 E C -0.955 175.652 176.600 0.012 0.000 1.005 89 E CA -0.867 55.540 56.400 0.010 0.000 0.816 89 E CB 1.201 30.906 29.700 0.009 0.000 1.220 89 E HN 0.672 nan 8.360 nan 0.000 0.426 90 N N 1.762 120.469 118.700 0.010 0.000 2.738 90 N HA -0.210 4.542 4.740 0.018 0.000 0.249 90 N C 0.637 176.155 175.510 0.013 0.000 1.047 90 N CA 0.610 53.667 53.050 0.012 0.000 0.707 90 N CB -1.161 37.333 38.487 0.012 0.000 0.937 90 N HN 1.096 nan 8.380 nan 0.000 0.545 91 G N -0.571 108.237 108.800 0.012 0.000 2.296 91 G HA2 -0.342 3.629 3.960 0.018 0.000 0.282 91 G HA3 -0.342 3.629 3.960 0.018 0.000 0.282 91 G C -0.121 174.788 174.900 0.015 0.000 1.014 91 G CA 1.342 46.449 45.100 0.013 0.000 0.812 91 G HN 0.680 nan 8.290 nan 0.000 0.508 92 E N -1.903 118.307 120.200 0.017 0.000 2.359 92 E HA 0.718 5.079 4.350 0.018 0.000 0.266 92 E C -0.664 175.953 176.600 0.028 0.000 0.920 92 E CA -1.066 55.347 56.400 0.022 0.000 0.788 92 E CB 2.706 32.419 29.700 0.023 0.000 1.279 92 E HN 0.157 nan 8.360 nan 0.000 0.438 93 V N 1.230 121.167 119.914 0.039 0.000 2.841 93 V HA 0.539 4.670 4.120 0.018 0.000 0.310 93 V C -0.680 175.469 176.094 0.092 0.000 1.090 93 V CA -0.841 61.497 62.300 0.063 0.000 0.930 93 V CB 1.805 33.655 31.823 0.044 0.000 1.014 93 V HN 0.739 nan 8.190 nan 0.000 0.425 94 K N 1.548 122.027 120.400 0.132 0.000 2.578 94 K HA 0.787 5.118 4.320 0.018 0.000 0.287 94 K C -1.941 174.740 176.600 0.134 0.000 1.010 94 K CA -0.947 55.412 56.287 0.119 0.000 0.889 94 K CB 2.253 34.788 32.500 0.058 0.000 1.514 94 K HN 0.212 nan 8.250 nan 0.000 0.424 95 V N 2.625 122.562 119.914 0.039 0.000 2.368 95 V HA 0.044 4.175 4.120 0.018 0.000 0.266 95 V C 1.181 177.207 176.094 -0.113 0.000 1.045 95 V CA -0.470 61.749 62.300 -0.135 0.000 0.899 95 V CB 1.040 32.757 31.823 -0.177 0.000 1.006 95 V HN 0.730 nan 8.190 nan 0.000 0.470 96 V N 4.218 124.055 119.914 -0.128 0.000 2.307 96 V HA -0.055 4.076 4.120 0.018 0.000 0.245 96 V C 0.709 176.746 176.094 -0.094 0.000 1.045 96 V CA 1.812 64.063 62.300 -0.082 0.000 1.024 96 V CB -0.425 31.360 31.823 -0.064 0.000 0.651 96 V HN 1.129 nan 8.190 nan 0.000 0.449 97 E N -1.885 118.230 120.200 -0.141 0.000 2.400 97 E HA 0.596 4.957 4.350 0.018 0.000 0.285 97 E C -0.780 175.727 176.600 -0.156 0.000 1.005 97 E CA -0.290 56.040 56.400 -0.117 0.000 0.816 97 E CB 1.505 31.158 29.700 -0.078 0.000 1.220 97 E HN -0.021 nan 8.360 nan 0.000 0.426 98 S N 1.105 116.731 115.700 -0.123 0.000 2.732 98 S HA 0.660 5.142 4.470 0.018 0.000 0.293 98 S C -0.440 174.120 174.600 -0.067 0.000 1.159 98 S CA -0.544 57.584 58.200 -0.119 0.000 0.847 98 S CB 1.229 64.350 63.200 -0.132 0.000 1.169 98 S HN 0.558 nan 8.310 nan 0.000 0.501 99 V N 2.290 122.174 119.914 -0.050 0.000 3.332 99 V HA 0.105 4.236 4.120 0.018 0.000 0.305 99 V C 0.587 176.666 176.094 -0.025 0.000 1.114 99 V CA 0.183 62.466 62.300 -0.030 0.000 1.194 99 V CB 0.222 32.034 31.823 -0.018 0.000 1.027 99 V HN 0.910 nan 8.190 nan 0.000 0.492 100 E N 1.660 121.850 120.200 -0.018 0.000 2.415 100 E HA 0.366 4.727 4.350 0.018 0.000 0.260 100 E C 0.817 177.410 176.600 -0.011 0.000 1.016 100 E CA 1.039 57.430 56.400 -0.014 0.000 0.924 100 E CB 0.032 29.726 29.700 -0.010 0.000 0.961 100 E HN 0.909 nan 8.360 nan 0.000 0.459 101 G N 4.602 113.395 108.800 -0.011 0.000 2.307 101 G HA2 -0.215 3.756 3.960 0.018 0.000 0.210 101 G HA3 -0.215 3.756 3.960 0.018 0.000 0.210 101 G C -0.229 174.666 174.900 -0.008 0.000 1.005 101 G CA -0.104 44.991 45.100 -0.008 0.000 0.634 101 G HN 0.608 nan 8.290 nan 0.000 0.496 102 D N 1.185 121.577 120.400 -0.013 0.000 2.358 102 D HA 0.441 5.092 4.640 0.018 0.000 0.258 102 D C 1.195 177.485 176.300 -0.016 0.000 1.223 102 D CA 0.889 54.880 54.000 -0.014 0.000 0.886 102 D CB 1.542 42.327 40.800 -0.026 0.000 1.120 102 D HN 0.137 nan 8.370 nan 0.000 0.482 103 T N 1.039 115.588 114.554 -0.008 0.000 3.081 103 T HA -0.069 4.293 4.350 0.018 0.000 0.250 103 T C 2.096 176.793 174.700 -0.006 0.000 1.100 103 T CA 0.470 62.566 62.100 -0.007 0.000 1.038 103 T CB -0.191 68.676 68.868 -0.001 0.000 0.962 103 T HN 0.693 nan 8.240 nan 0.000 0.516 104 c N 0.610 119.207 118.600 -0.004 0.000 2.397 104 c HA -0.034 4.547 4.570 0.018 0.000 0.286 104 c C 2.334 176.418 174.090 -0.010 0.000 1.308 104 c CA 0.395 56.727 56.329 0.005 0.000 1.805 104 c CB -2.017 40.501 42.510 0.014 0.000 1.952 104 c HN 0.382 nan 8.230 nan 0.000 0.518 105 V N 2.371 122.266 119.914 -0.031 0.000 2.720 105 V HA -0.179 3.952 4.120 0.018 0.000 0.256 105 V C 2.263 178.346 176.094 -0.018 0.000 1.082 105 V CA 2.166 64.442 62.300 -0.040 0.000 1.101 105 V CB -0.790 31.004 31.823 -0.048 0.000 0.693 105 V HN 0.660 nan 8.190 nan 0.000 0.479 106 N N 0.167 118.862 118.700 -0.008 0.000 2.392 106 N HA 0.161 4.912 4.740 0.018 0.000 0.177 106 N C 0.987 176.501 175.510 0.007 0.000 1.066 106 N CA 0.662 53.711 53.050 -0.002 0.000 0.895 106 N CB 0.100 38.586 38.487 -0.001 0.000 0.988 106 N HN 0.461 nan 8.380 nan 0.000 0.457 107 A N 3.642 126.470 122.820 0.012 0.000 2.566 107 A HA 0.131 4.462 4.320 0.018 0.000 0.245 107 A C -1.848 175.751 177.584 0.024 0.000 1.056 107 A CA -0.640 51.410 52.037 0.022 0.000 0.757 107 A CB -0.355 18.665 19.000 0.034 0.000 0.979 107 A HN 0.070 nan 8.150 nan 0.000 0.508 108 P HA 0.174 nan 4.420 nan 0.000 0.269 108 P C -2.593 174.725 177.300 0.030 0.000 1.209 108 P CA -1.009 62.105 63.100 0.022 0.000 0.776 108 P CB -0.134 31.577 31.700 0.018 0.000 0.876 109 P HA 0.068 nan 4.420 nan 0.000 0.266 109 P C 0.184 177.504 177.300 0.033 0.000 1.195 109 P CA 0.297 63.420 63.100 0.038 0.000 0.768 109 P CB 0.450 32.170 31.700 0.033 0.000 0.838 110 I N -0.432 120.160 120.570 0.037 0.000 2.664 110 I HA 0.504 4.685 4.170 0.018 0.000 0.308 110 I C 0.520 176.650 176.117 0.022 0.000 0.984 110 I CA -0.667 60.650 61.300 0.028 0.000 1.213 110 I CB 1.754 39.770 38.000 0.027 0.000 1.379 110 I HN 0.375 nan 8.210 nan 0.000 0.501 111 S N 1.071 116.781 115.700 0.018 0.000 2.760 111 S HA 0.355 4.836 4.470 0.018 0.000 0.263 111 S C -0.124 174.484 174.600 0.014 0.000 1.007 111 S CA -0.677 57.532 58.200 0.015 0.000 1.358 111 S CB -0.169 63.041 63.200 0.017 0.000 1.228 111 S HN 0.772 nan 8.310 nan 0.000 0.684 112 K N 1.612 122.020 120.400 0.013 0.000 2.375 112 K HA 0.648 4.979 4.320 0.018 0.000 0.249 112 K C -3.254 173.351 176.600 0.008 0.000 0.942 112 K CA -2.403 53.891 56.287 0.012 0.000 0.806 112 K CB 1.565 34.074 32.500 0.014 0.000 1.227 112 K HN -0.060 nan 8.250 nan 0.000 0.430 113 P HA -0.079 nan 4.420 nan 0.000 0.266 113 P C 0.637 177.938 177.300 0.002 0.000 1.193 113 P CA 1.152 64.254 63.100 0.003 0.000 0.770 113 P CB 0.545 32.248 31.700 0.005 0.000 0.836 114 G N 0.854 109.653 108.800 -0.001 0.000 2.320 114 G HA2 -0.262 3.709 3.960 0.018 0.000 0.242 114 G HA3 -0.262 3.709 3.960 0.018 0.000 0.242 114 G C 0.307 175.208 174.900 0.002 0.000 1.033 114 G CA -0.233 44.867 45.100 -0.000 0.000 0.620 114 G HN 0.574 nan 8.290 nan 0.000 0.517 115 Q N 0.416 120.219 119.800 0.004 0.000 2.492 115 Q HA 0.571 4.922 4.340 0.018 0.000 0.238 115 Q C 0.155 176.158 176.000 0.006 0.000 1.045 115 Q CA 0.587 56.394 55.803 0.008 0.000 0.934 115 Q CB 0.948 29.693 28.738 0.011 0.000 1.276 115 Q HN 0.496 nan 8.270 nan 0.000 0.521 116 K N 0.963 121.371 120.400 0.014 0.000 2.610 116 K HA 0.415 4.746 4.320 0.018 0.000 0.278 116 K C -1.962 174.661 176.600 0.039 0.000 0.964 116 K CA -0.504 55.793 56.287 0.016 0.000 0.859 116 K CB 1.313 33.819 32.500 0.010 0.000 1.434 116 K HN 0.572 nan 8.250 nan 0.000 0.410 117 I N 2.271 122.878 120.570 0.062 0.000 2.466 117 I HA 0.301 4.482 4.170 0.018 0.000 0.289 117 I C -0.778 175.417 176.117 0.129 0.000 1.026 117 I CA -0.697 60.665 61.300 0.103 0.000 1.078 117 I CB 2.358 40.454 38.000 0.159 0.000 1.249 117 I HN 0.514 nan 8.210 nan 0.000 0.429 118 T N 4.536 119.151 114.554 0.101 0.000 2.841 118 T HA 0.331 4.692 4.350 0.018 0.000 0.283 118 T C -0.750 174.003 174.700 0.088 0.000 1.000 118 T CA -0.336 61.824 62.100 0.099 0.000 0.977 118 T CB 1.191 70.096 68.868 0.061 0.000 0.979 118 T HN 0.514 nan 8.240 nan 0.000 0.446 119 c N 4.687 123.346 118.600 0.098 0.000 2.250 119 c HA 0.336 4.917 4.570 0.018 0.000 0.319 119 c C 1.795 175.912 174.090 0.046 0.000 1.124 119 c CA -1.048 55.315 56.329 0.056 0.000 1.527 119 c CB -0.298 42.236 42.510 0.040 0.000 2.001 119 c HN 0.872 nan 8.230 nan 0.000 0.435 120 K N 1.323 121.742 120.400 0.032 0.000 2.209 120 K HA -0.110 4.221 4.320 0.018 0.000 0.204 120 K C 1.686 178.298 176.600 0.020 0.000 1.048 120 K CA 1.410 57.712 56.287 0.026 0.000 0.940 120 K CB 0.273 32.785 32.500 0.020 0.000 0.729 120 K HN 0.698 nan 8.250 nan 0.000 0.451 121 E N 0.461 120.670 120.200 0.015 0.000 2.033 121 E HA -0.115 4.246 4.350 0.018 0.000 0.189 121 E C 1.684 178.291 176.600 0.012 0.000 0.979 121 E CA 0.895 57.301 56.400 0.010 0.000 0.802 121 E CB -0.371 29.330 29.700 0.002 0.000 0.763 121 E HN 0.200 nan 8.360 nan 0.000 0.449 122 N N 0.461 119.170 118.700 0.014 0.000 2.463 122 N HA -0.061 4.690 4.740 0.018 0.000 0.181 122 N C -0.465 175.067 175.510 0.036 0.000 1.078 122 N CA 0.230 53.292 53.050 0.020 0.000 0.902 122 N CB 0.182 38.675 38.487 0.010 0.000 0.970 122 N HN -0.092 nan 8.380 nan 0.000 0.451 123 K N 0.056 120.480 120.400 0.041 0.000 3.125 123 K HA -0.134 4.197 4.320 0.018 0.000 0.268 123 K C -0.485 176.158 176.600 0.072 0.000 1.078 123 K CA 0.968 57.283 56.287 0.047 0.000 0.775 123 K CB -2.869 29.652 32.500 0.034 0.000 1.253 123 K HN 0.528 nan 8.250 nan 0.000 0.486 124 T N -1.892 112.726 114.554 0.107 0.000 2.930 124 T HA 0.786 5.148 4.350 0.018 0.000 0.290 124 T C -0.253 174.583 174.700 0.228 0.000 1.052 124 T CA -0.567 61.644 62.100 0.184 0.000 1.017 124 T CB 3.108 72.130 68.868 0.258 0.000 1.137 124 T HN 0.307 nan 8.240 nan 0.000 0.511 125 E N -0.400 119.944 120.200 0.240 0.000 2.389 125 E HA 0.577 4.938 4.350 0.018 0.000 0.281 125 E C -1.943 174.561 176.600 -0.161 0.000 1.072 125 E CA -1.541 54.942 56.400 0.138 0.000 0.845 125 E CB 1.002 30.741 29.700 0.066 0.000 1.239 125 E HN 0.996 nan 8.360 nan 0.000 0.434 126 A N 2.149 124.814 122.820 -0.257 0.000 2.374 126 A HA 0.718 5.049 4.320 0.018 0.000 0.305 126 A C -1.123 176.364 177.584 -0.163 0.000 1.053 126 A CA -0.742 51.041 52.037 -0.423 0.000 0.726 126 A CB 1.221 19.720 19.000 -0.835 0.000 1.229 126 A HN 0.660 nan 8.150 nan 0.000 0.431 127 K N 2.189 122.515 120.400 -0.123 0.000 2.426 127 K HA 0.776 5.108 4.320 0.018 0.000 0.251 127 K C -1.436 175.133 176.600 -0.052 0.000 0.941 127 K CA -0.654 55.597 56.287 -0.060 0.000 0.808 127 K CB 1.796 34.273 32.500 -0.038 0.000 1.265 127 K HN 0.475 nan 8.250 nan 0.000 0.432 128 I N 3.246 123.798 120.570 -0.030 0.000 2.371 128 I HA 0.257 4.438 4.170 0.018 0.000 0.290 128 I C 0.133 176.241 176.117 -0.015 0.000 1.028 128 I CA -0.810 60.477 61.300 -0.021 0.000 1.345 128 I CB 1.342 39.337 38.000 -0.010 0.000 1.407 128 I HN 0.603 nan 8.210 nan 0.000 0.501 129 V N 5.111 125.016 119.914 -0.014 0.000 3.156 129 V HA 0.630 4.761 4.120 0.018 0.000 0.311 129 V C -0.998 175.092 176.094 -0.006 0.000 1.208 129 V CA -0.959 61.335 62.300 -0.011 0.000 1.063 129 V CB 2.366 34.181 31.823 -0.014 0.000 1.098 129 V HN 0.530 nan 8.190 nan 0.000 0.452 130 L N 1.227 122.448 121.223 -0.004 0.000 2.341 130 L HA 0.728 5.079 4.340 0.018 0.000 0.278 130 L C -1.132 175.736 176.870 -0.005 0.000 1.005 130 L CA -0.190 54.650 54.840 -0.001 0.000 0.818 130 L CB 1.741 43.803 42.059 0.005 0.000 1.259 130 L HN 0.778 nan 8.230 nan 0.000 0.418 131 D N 1.167 121.563 120.400 -0.006 0.000 2.493 131 D HA 0.372 5.023 4.640 0.018 0.000 0.239 131 D C -0.280 176.010 176.300 -0.016 0.000 1.049 131 D CA -0.199 53.794 54.000 -0.012 0.000 1.008 131 D CB 1.146 41.939 40.800 -0.013 0.000 1.398 131 D HN 0.372 nan 8.370 nan 0.000 0.513 132 N N 0.150 118.834 118.700 -0.026 0.000 2.725 132 N HA -0.225 4.526 4.740 0.018 0.000 0.249 132 N C -0.582 174.902 175.510 -0.043 0.000 1.103 132 N CA 0.504 53.530 53.050 -0.040 0.000 0.707 132 N CB -1.092 37.374 38.487 -0.035 0.000 1.043 132 N HN 0.382 nan 8.380 nan 0.000 0.553 133 K N 1.641 122.022 120.400 -0.031 0.000 2.127 133 K HA 0.159 4.491 4.320 0.018 0.000 0.261 133 K C 0.926 177.499 176.600 -0.045 0.000 1.129 133 K CA -0.279 56.000 56.287 -0.014 0.000 0.993 133 K CB -0.274 32.231 32.500 0.009 0.000 1.410 133 K HN 0.445 nan 8.250 nan 0.000 0.380 134 I N -0.673 119.829 120.570 -0.113 0.000 3.244 134 I HA 0.257 4.438 4.170 0.018 0.000 0.314 134 I C -0.115 175.927 176.117 -0.124 0.000 1.043 134 I CA -0.836 60.292 61.300 -0.286 0.000 1.099 134 I CB 0.121 37.744 38.000 -0.628 0.000 1.449 134 I HN 0.451 nan 8.210 nan 0.000 0.625 135 F N -1.874 118.105 119.950 0.048 0.000 3.019 135 F HA -0.137 4.401 4.527 0.018 0.000 0.259 135 F C -2.072 173.866 175.800 0.229 0.000 0.976 135 F CA -0.449 57.620 58.000 0.115 0.000 0.876 135 F CB -2.825 36.176 39.000 0.003 0.000 0.784 135 F HN 0.392 nan 8.300 nan 0.000 0.786 136 P HA 0.322 nan 4.420 nan 0.000 0.267 136 P C 0.971 178.406 177.300 0.226 0.000 1.200 136 P CA 1.599 64.820 63.100 0.201 0.000 0.772 136 P CB 0.765 32.529 31.700 0.106 0.000 0.855 137 G N 0.205 109.082 108.800 0.128 0.000 2.142 137 G HA2 -0.203 3.768 3.960 0.018 0.000 0.225 137 G HA3 -0.203 3.768 3.960 0.018 0.000 0.225 137 G C -0.682 174.098 174.900 -0.199 0.000 1.015 137 G CA -0.418 44.679 45.100 -0.005 0.000 0.716 137 G HN 0.442 nan 8.290 nan 0.000 0.508 138 Y N -0.879 119.495 120.300 0.125 0.000 2.552 138 Y HA 0.644 5.205 4.550 0.018 0.000 0.337 138 Y C 0.274 176.230 175.900 0.094 0.000 1.094 138 Y CA -0.727 57.438 58.100 0.108 0.000 1.028 138 Y CB 1.622 40.136 38.460 0.091 0.000 1.321 138 Y HN 0.527 nan 8.280 nan 0.000 0.456 139 I N 0.311 121.041 120.570 0.267 0.000 2.994 139 I HA 0.782 4.963 4.170 0.018 0.000 0.306 139 I C -1.926 174.317 176.117 0.210 0.000 1.195 139 I CA -1.252 60.164 61.300 0.194 0.000 1.001 139 I CB 2.700 40.782 38.000 0.138 0.000 1.244 139 I HN 0.445 nan 8.210 nan 0.000 0.437 140 L N 4.850 126.201 121.223 0.213 0.000 2.365 140 L HA 0.676 5.027 4.340 0.018 0.000 0.273 140 L C -0.567 176.546 176.870 0.404 0.000 1.000 140 L CA -0.813 54.206 54.840 0.297 0.000 0.819 140 L CB 2.045 44.234 42.059 0.217 0.000 1.284 140 L HN 0.618 nan 8.230 nan 0.000 0.418 141 I N -0.405 120.409 120.570 0.406 0.000 2.545 141 I HA 0.553 4.734 4.170 0.018 0.000 0.292 141 I C -0.884 175.262 176.117 0.048 0.000 1.040 141 I CA -0.818 60.620 61.300 0.229 0.000 1.068 141 I CB 2.123 40.207 38.000 0.140 0.000 1.251 141 I HN 0.547 nan 8.210 nan 0.000 0.424 142 K N 5.024 125.165 120.400 -0.431 0.000 2.281 142 K HA 0.826 5.157 4.320 0.018 0.000 0.272 142 K C -0.922 175.492 176.600 -0.309 0.000 1.048 142 K CA -0.228 55.562 56.287 -0.829 0.000 0.898 142 K CB 1.251 32.852 32.500 -1.498 0.000 1.128 142 K HN 0.948 nan 8.250 nan 0.000 0.460 143 A N 2.821 125.581 122.820 -0.099 0.000 2.557 143 A HA 0.292 4.624 4.320 0.018 0.000 0.292 143 A C -1.860 175.769 177.584 0.076 0.000 1.139 143 A CA -0.757 51.274 52.037 -0.010 0.000 0.665 143 A CB 1.065 20.059 19.000 -0.011 0.000 1.285 143 A HN 0.799 nan 8.150 nan 0.000 0.433 144 H N 1.419 120.476 119.070 -0.021 0.000 2.724 144 H HA 0.496 5.063 4.556 0.019 0.000 0.278 144 H C -0.600 174.692 175.328 -0.060 0.000 1.159 144 H CA -0.375 55.668 56.048 -0.009 0.000 1.254 144 H CB 0.620 30.369 29.762 -0.021 0.000 1.412 144 H HN 0.653 nan 8.280 nan 0.000 0.488 145 M N 5.329 124.733 119.600 -0.327 0.000 2.243 145 M HA 0.107 4.598 4.480 0.018 0.000 0.341 145 M C -0.633 175.533 176.300 -0.224 0.000 1.130 145 M CA 0.277 55.371 55.300 -0.343 0.000 1.162 145 M CB 0.217 32.461 32.600 -0.593 0.000 1.497 145 M HN 0.863 nan 8.290 nan 0.000 0.456 146 N N 1.288 119.915 118.700 -0.121 0.000 3.179 146 N HA 0.266 5.017 4.740 0.018 0.000 0.250 146 N C -0.722 174.759 175.510 -0.048 0.000 1.507 146 N CA -0.626 52.398 53.050 -0.042 0.000 0.883 146 N CB 0.125 38.644 38.487 0.054 0.000 1.435 146 N HN 0.537 nan 8.380 nan 0.000 0.532 147 D N 0.394 120.779 120.400 -0.025 0.000 2.117 147 D HA -0.075 4.576 4.640 0.018 0.000 0.198 147 D C 1.103 177.390 176.300 -0.023 0.000 0.982 147 D CA 1.300 55.285 54.000 -0.025 0.000 0.828 147 D CB 0.274 41.066 40.800 -0.014 0.000 0.967 147 D HN 0.491 nan 8.370 nan 0.000 0.464 148 K N 0.350 120.741 120.400 -0.015 0.000 2.002 148 K HA -0.136 4.195 4.320 0.018 0.000 0.209 148 K C 2.193 178.781 176.600 -0.022 0.000 1.048 148 K CA 0.426 56.704 56.287 -0.014 0.000 0.930 148 K CB -0.382 32.113 32.500 -0.008 0.000 0.714 148 K HN 0.026 nan 8.250 nan 0.000 0.438 149 L N 1.948 123.155 121.223 -0.026 0.000 2.013 149 L HA -0.196 4.155 4.340 0.018 0.000 0.212 149 L C 2.074 178.914 176.870 -0.050 0.000 1.073 149 L CA 1.477 56.294 54.840 -0.038 0.000 0.753 149 L CB -0.569 41.459 42.059 -0.052 0.000 0.890 149 L HN 0.183 nan 8.230 nan 0.000 0.432 150 L N -1.411 119.776 121.223 -0.061 0.000 1.989 150 L HA -0.297 4.054 4.340 0.018 0.000 0.211 150 L C 2.565 179.416 176.870 -0.032 0.000 1.071 150 L CA 2.101 56.907 54.840 -0.057 0.000 0.749 150 L CB -0.191 41.832 42.059 -0.060 0.000 0.890 150 L HN 0.362 nan 8.230 nan 0.000 0.431 151 M N -1.241 118.344 119.600 -0.025 0.000 2.149 151 M HA -0.211 4.280 4.480 0.018 0.000 0.261 151 M C 2.321 178.611 176.300 -0.017 0.000 1.064 151 M CA 1.762 57.053 55.300 -0.017 0.000 1.102 151 M CB -0.520 32.071 32.600 -0.014 0.000 1.369 151 M HN 0.371 nan 8.290 nan 0.000 0.408 152 A N 0.705 123.513 122.820 -0.021 0.000 1.898 152 A HA -0.092 4.239 4.320 0.018 0.000 0.216 152 A C 2.073 179.644 177.584 -0.021 0.000 1.181 152 A CA 1.285 53.310 52.037 -0.020 0.000 0.620 152 A CB -0.770 18.218 19.000 -0.020 0.000 0.819 152 A HN 0.431 nan 8.150 nan 0.000 0.442 153 I N -0.334 120.222 120.570 -0.022 0.000 2.179 153 I HA -0.272 3.909 4.170 0.018 0.000 0.242 153 I C 2.463 178.571 176.117 -0.015 0.000 1.088 153 I CA 1.686 62.976 61.300 -0.017 0.000 1.357 153 I CB -0.438 37.551 38.000 -0.017 0.000 1.051 153 I HN 0.408 nan 8.210 nan 0.000 0.409 154 E N 0.992 121.188 120.200 -0.008 0.000 2.204 154 E HA -0.227 4.135 4.350 0.018 0.000 0.195 154 E C 1.882 178.476 176.600 -0.009 0.000 0.990 154 E CA 1.051 57.453 56.400 0.003 0.000 0.821 154 E CB -0.020 29.687 29.700 0.012 0.000 0.750 154 E HN 0.582 nan 8.360 nan 0.000 0.477 155 K N 0.267 120.655 120.400 -0.019 0.000 2.444 155 K HA 0.086 4.417 4.320 0.018 0.000 0.193 155 K C 0.316 176.890 176.600 -0.045 0.000 1.024 155 K CA 0.319 56.590 56.287 -0.027 0.000 1.077 155 K CB 0.287 32.773 32.500 -0.023 0.000 0.833 155 K HN -0.208 nan 8.250 nan 0.000 0.517 156 T N 5.244 119.769 114.554 -0.048 0.000 2.814 156 T HA 0.149 4.510 4.350 0.018 0.000 0.297 156 T C -2.485 172.152 174.700 -0.106 0.000 0.956 156 T CA -1.276 60.786 62.100 -0.064 0.000 1.123 156 T CB 1.088 69.929 68.868 -0.046 0.000 0.902 156 T HN 0.171 nan 8.240 nan 0.000 0.528 157 P HA 0.082 nan 4.420 nan 0.000 0.266 157 P C 0.067 177.180 177.300 -0.312 0.000 1.215 157 P CA 0.173 63.103 63.100 -0.284 0.000 0.763 157 P CB 0.277 31.770 31.700 -0.345 0.000 0.806 158 H N -1.175 117.784 119.070 -0.184 0.000 3.433 158 H HA -0.084 4.483 4.556 0.019 0.000 0.186 158 H C -0.375 174.691 175.328 -0.436 0.000 1.011 158 H CA 0.235 56.117 56.048 -0.277 0.000 1.190 158 H CB -2.018 27.640 29.762 -0.173 0.000 1.057 158 H HN 0.202 nan 8.280 nan 0.000 0.349 159 V N 1.519 121.256 119.914 -0.295 0.000 2.555 159 V HA 0.300 4.431 4.120 0.018 0.000 0.302 159 V C 0.944 176.844 176.094 -0.323 0.000 1.038 159 V CA -0.476 61.637 62.300 -0.312 0.000 0.887 159 V CB 1.627 33.382 31.823 -0.115 0.000 0.991 159 V HN -0.029 nan 8.190 nan 0.000 0.434 160 F N 2.499 122.447 119.950 -0.003 0.000 2.148 160 F HA 0.374 4.912 4.527 0.019 0.000 0.285 160 F C 1.193 176.989 175.800 -0.007 0.000 1.092 160 F CA 0.410 58.404 58.000 -0.011 0.000 1.218 160 F CB 0.054 39.037 39.000 -0.028 0.000 1.059 160 F HN 0.603 nan 8.300 nan 0.000 0.490 161 R N -1.205 119.419 120.500 0.206 0.000 3.176 161 R HA 0.226 4.577 4.340 0.018 0.000 0.284 161 R C -3.501 172.870 176.300 0.118 0.000 0.985 161 R CA -1.433 54.737 56.100 0.116 0.000 0.853 161 R CB 0.536 30.895 30.300 0.098 0.000 1.309 161 R HN -0.238 nan 8.270 nan 0.000 0.528 162 P HA 0.106 nan 4.420 nan 0.000 0.274 162 P C 0.032 177.413 177.300 0.135 0.000 1.246 162 P CA -0.510 62.664 63.100 0.124 0.000 0.795 162 P CB 0.698 32.453 31.700 0.091 0.000 1.006 163 V N 2.871 122.890 119.914 0.175 0.000 2.475 163 V HA -0.044 4.087 4.120 0.018 0.000 0.292 163 V C 0.953 177.115 176.094 0.114 0.000 1.003 163 V CA 0.895 63.287 62.300 0.153 0.000 1.120 163 V CB -0.869 31.049 31.823 0.157 0.000 0.937 163 V HN 0.434 nan 8.190 nan 0.000 0.476 164 M N 5.909 125.559 119.600 0.083 0.000 2.180 164 M HA 0.450 4.941 4.480 0.018 0.000 0.350 164 M C -0.629 175.700 176.300 0.049 0.000 1.125 164 M CA -0.389 54.948 55.300 0.062 0.000 1.031 164 M CB 1.368 33.995 32.600 0.045 0.000 1.623 164 M HN 0.321 nan 8.290 nan 0.000 0.451 165 V N 1.988 121.930 119.914 0.047 0.000 2.409 165 V HA 0.569 4.700 4.120 0.018 0.000 0.290 165 V C 0.679 176.790 176.094 0.029 0.000 1.017 165 V CA -0.269 62.052 62.300 0.034 0.000 0.841 165 V CB 1.510 33.353 31.823 0.034 0.000 1.003 165 V HN 1.092 nan 8.190 nan 0.000 0.426 166 G N 3.867 112.680 108.800 0.022 0.000 2.256 166 G HA2 0.051 4.022 3.960 0.018 0.000 0.272 166 G HA3 0.051 4.022 3.960 0.018 0.000 0.272 166 G C 0.933 175.843 174.900 0.017 0.000 1.076 166 G CA 0.191 45.301 45.100 0.017 0.000 0.882 166 G HN 2.267 nan 8.290 nan 0.000 0.497 167 G N -1.162 107.649 108.800 0.018 0.000 2.395 167 G HA2 0.038 4.009 3.960 0.018 0.000 0.300 167 G HA3 0.038 4.009 3.960 0.018 0.000 0.300 167 G C 0.122 175.031 174.900 0.016 0.000 0.998 167 G CA 1.464 46.574 45.100 0.016 0.000 1.046 167 G HN 1.723 nan 8.290 nan 0.000 0.513 168 K N -0.566 119.849 120.400 0.024 0.000 2.557 168 K HA 0.572 4.903 4.320 0.018 0.000 0.257 168 K C -2.800 173.829 176.600 0.049 0.000 0.933 168 K CA -1.901 54.400 56.287 0.024 0.000 0.820 168 K CB 1.919 34.433 32.500 0.023 0.000 1.330 168 K HN -0.083 nan 8.250 nan 0.000 0.432 169 P HA -0.054 nan 4.420 nan 0.000 0.266 169 P C -1.125 176.307 177.300 0.220 0.000 1.193 169 P CA -0.448 62.718 63.100 0.111 0.000 0.770 169 P CB 0.676 32.354 31.700 -0.036 0.000 0.836 170 V N 4.845 124.910 119.914 0.253 0.000 2.495 170 V HA 0.532 4.663 4.120 0.018 0.000 0.298 170 V C -2.513 173.630 176.094 0.082 0.000 1.031 170 V CA -2.777 59.621 62.300 0.163 0.000 0.871 170 V CB 1.686 33.553 31.823 0.073 0.000 0.988 170 V HN 0.410 nan 8.190 nan 0.000 0.432 171 P HA 0.376 nan 4.420 nan 0.000 0.275 171 P C -1.152 176.018 177.300 -0.216 0.000 1.228 171 P CA -0.283 62.562 63.100 -0.425 0.000 0.786 171 P CB 0.703 32.218 31.700 -0.308 0.000 0.927 172 L N 2.240 123.341 121.223 -0.204 0.000 2.332 172 L HA 0.426 4.777 4.340 0.018 0.000 0.269 172 L C 0.664 177.500 176.870 -0.057 0.000 1.016 172 L CA -0.550 54.226 54.840 -0.106 0.000 0.809 172 L CB 0.783 42.782 42.059 -0.101 0.000 1.280 172 L HN 0.231 nan 8.230 nan 0.000 0.447 173 K N 0.531 120.893 120.400 -0.064 0.000 2.144 173 K HA 0.118 4.449 4.320 0.018 0.000 0.270 173 K C 0.536 177.110 176.600 -0.044 0.000 1.005 173 K CA -0.393 55.874 56.287 -0.034 0.000 0.932 173 K CB 1.195 33.669 32.500 -0.044 0.000 1.021 173 K HN 0.452 nan 8.250 nan 0.000 0.462 174 E N 2.637 122.849 120.200 0.021 0.000 2.085 174 E HA -0.257 4.104 4.350 0.018 0.000 0.194 174 E C 1.501 178.048 176.600 -0.089 0.000 0.994 174 E CA 2.156 58.564 56.400 0.014 0.000 0.801 174 E CB 0.091 29.848 29.700 0.094 0.000 0.743 174 E HN 0.680 nan 8.360 nan 0.000 0.453 175 E N 0.281 120.445 120.200 -0.060 0.000 2.077 175 E HA -0.250 4.111 4.350 0.018 0.000 0.193 175 E C 1.998 178.535 176.600 -0.104 0.000 0.989 175 E CA 1.385 57.744 56.400 -0.068 0.000 0.800 175 E CB -0.463 29.211 29.700 -0.043 0.000 0.746 175 E HN 0.377 nan 8.360 nan 0.000 0.452 176 E N 0.849 120.977 120.200 -0.120 0.000 2.058 176 E HA -0.181 4.180 4.350 0.018 0.000 0.194 176 E C 2.338 178.816 176.600 -0.203 0.000 0.997 176 E CA 1.672 57.987 56.400 -0.142 0.000 0.801 176 E CB -0.063 29.549 29.700 -0.147 0.000 0.746 176 E HN 0.174 nan 8.360 nan 0.000 0.450 177 V N 1.403 121.128 119.914 -0.315 0.000 2.307 177 V HA -0.234 3.897 4.120 0.018 0.000 0.245 177 V C 2.374 178.268 176.094 -0.333 0.000 1.045 177 V CA 1.496 63.514 62.300 -0.470 0.000 1.024 177 V CB -0.476 30.747 31.823 -1.000 0.000 0.651 177 V HN 0.213 nan 8.190 nan 0.000 0.449 178 Q N 0.298 119.945 119.800 -0.255 0.000 2.061 178 Q HA -0.190 4.161 4.340 0.018 0.000 0.204 178 Q C 2.190 178.127 176.000 -0.105 0.000 0.984 178 Q CA 1.555 57.268 55.803 -0.150 0.000 0.846 178 Q CB -0.754 27.930 28.738 -0.090 0.000 0.902 178 Q HN 0.641 nan 8.270 nan 0.000 0.421 179 N N 0.489 119.133 118.700 -0.094 0.000 2.166 179 N HA -0.093 4.658 4.740 0.018 0.000 0.186 179 N C 2.022 177.506 175.510 -0.044 0.000 1.019 179 N CA 0.810 53.825 53.050 -0.058 0.000 0.856 179 N CB -0.205 38.252 38.487 -0.050 0.000 0.993 179 N HN 0.283 nan 8.380 nan 0.000 0.426 180 I N 1.265 121.801 120.570 -0.058 0.000 2.179 180 I HA -0.250 3.931 4.170 0.018 0.000 0.242 180 I C 2.126 178.235 176.117 -0.014 0.000 1.088 180 I CA 0.945 62.246 61.300 0.002 0.000 1.357 180 I CB -0.201 37.788 38.000 -0.018 0.000 1.051 180 I HN 0.061 nan 8.210 nan 0.000 0.409 181 L N 0.309 121.493 121.223 -0.064 0.000 2.046 181 L HA -0.207 4.144 4.340 0.018 0.000 0.208 181 L C 2.251 179.101 176.870 -0.032 0.000 1.077 181 L CA 1.148 55.958 54.840 -0.050 0.000 0.747 181 L CB -0.829 41.185 42.059 -0.074 0.000 0.896 181 L HN 0.332 nan 8.230 nan 0.000 0.432 182 N N -0.155 118.523 118.700 -0.036 0.000 2.188 182 N HA -0.208 4.543 4.740 0.018 0.000 0.184 182 N C 1.878 177.374 175.510 -0.023 0.000 1.018 182 N CA 1.008 54.042 53.050 -0.026 0.000 0.858 182 N CB -0.209 38.262 38.487 -0.027 0.000 0.989 182 N HN 0.290 nan 8.380 nan 0.000 0.426 183 Q N 1.047 120.834 119.800 -0.022 0.000 2.020 183 Q HA -0.017 4.334 4.340 0.018 0.000 0.202 183 Q C 1.942 177.923 176.000 -0.032 0.000 0.982 183 Q CA 1.015 56.803 55.803 -0.025 0.000 0.838 183 Q CB -0.336 28.392 28.738 -0.017 0.000 0.899 183 Q HN 0.193 nan 8.270 nan 0.000 0.423 184 I N 0.762 121.316 120.570 -0.027 0.000 2.143 184 I HA -0.289 3.892 4.170 0.018 0.000 0.245 184 I C 0.798 176.900 176.117 -0.025 0.000 1.068 184 I CA 1.855 63.138 61.300 -0.028 0.000 1.326 184 I CB -1.219 36.774 38.000 -0.012 0.000 1.028 184 I HN 0.331 nan 8.210 nan 0.000 0.412 185 K N 0.585 120.974 120.400 -0.019 0.000 2.800 185 K HA 0.584 4.915 4.320 0.018 0.000 0.185 185 K C -0.146 176.445 176.600 -0.014 0.000 1.082 185 K CA -0.344 55.934 56.287 -0.015 0.000 0.978 185 K CB 0.879 33.374 32.500 -0.009 0.000 1.364 185 K HN 0.008 nan 8.250 nan 0.000 0.592 186 R N -0.082 120.408 120.500 -0.017 0.000 2.836 186 R HA 0.534 4.885 4.340 0.018 0.000 0.269 186 R C -0.685 175.607 176.300 -0.015 0.000 1.010 186 R CA -1.214 54.878 56.100 -0.014 0.000 0.930 186 R CB 2.208 32.498 30.300 -0.016 0.000 1.218 186 R HN 0.537 nan 8.270 nan 0.000 0.473 187 G N 1.230 110.023 108.800 -0.011 0.000 3.058 187 G HA2 0.276 4.247 3.960 0.018 0.000 0.316 187 G HA3 0.276 4.247 3.960 0.018 0.000 0.316 187 G C 0.205 175.098 174.900 -0.012 0.000 0.951 187 G CA -0.415 44.679 45.100 -0.010 0.000 1.535 187 G HN 0.471 nan 8.290 nan 0.000 0.500 188 V N 0.141 120.044 119.914 -0.017 0.000 2.906 188 V HA -0.062 4.069 4.120 0.018 0.000 0.265 188 V C 0.633 176.719 176.094 -0.014 0.000 0.954 188 V CA -0.512 61.777 62.300 -0.019 0.000 1.161 188 V CB -1.437 30.371 31.823 -0.024 0.000 0.849 188 V HN 0.452 nan 8.190 nan 0.000 0.460 189 K N 6.543 126.936 120.400 -0.011 0.000 2.188 189 K HA 0.332 4.663 4.320 0.018 0.000 0.246 189 K C -1.299 175.297 176.600 -0.008 0.000 1.026 189 K CA -0.680 55.602 56.287 -0.008 0.000 0.871 189 K CB -0.296 32.200 32.500 -0.007 0.000 1.042 189 K HN 0.735 nan 8.250 nan 0.000 0.509 190 P HA -0.009 nan 4.420 nan 0.000 0.269 190 P C -0.803 176.495 177.300 -0.003 0.000 1.217 190 P CA -0.049 63.051 63.100 0.000 0.000 0.783 190 P CB 0.514 32.219 31.700 0.009 0.000 0.898 191 S N 1.359 117.057 115.700 -0.003 0.000 3.593 191 S HA 0.054 4.535 4.470 0.018 0.000 0.224 191 S C 0.087 174.688 174.600 0.002 0.000 1.333 191 S CA -0.070 58.126 58.200 -0.008 0.000 1.164 191 S CB -1.192 61.997 63.200 -0.019 0.000 1.281 191 S HN 0.429 nan 8.310 nan 0.000 0.457 192 K N -0.922 119.478 120.400 -0.000 0.000 0.847 192 K HA -0.162 4.169 4.320 0.018 0.000 0.800 192 K C -0.701 175.907 176.600 0.014 0.000 2.306 192 K CA 0.405 56.690 56.287 -0.003 0.000 1.514 192 K CB -0.726 31.764 32.500 -0.017 0.000 2.737 192 K HN 0.130 nan 8.250 nan 0.000 0.219 193 V N 1.004 120.918 119.914 -0.001 0.000 2.647 193 V HA 0.108 4.239 4.120 0.018 0.000 0.305 193 V C -0.562 175.513 176.094 -0.032 0.000 1.162 193 V CA -0.366 61.942 62.300 0.014 0.000 1.248 193 V CB 0.500 32.334 31.823 0.018 0.000 1.508 193 V HN 0.503 nan 8.190 nan 0.000 0.647 194 E N 1.978 122.121 120.200 -0.095 0.000 2.290 194 E HA 0.502 4.863 4.350 0.018 0.000 0.277 194 E C -1.048 175.358 176.600 -0.323 0.000 1.035 194 E CA -0.295 55.930 56.400 -0.292 0.000 0.873 194 E CB 0.558 30.012 29.700 -0.410 0.000 1.029 194 E HN 0.281 nan 8.360 nan 0.000 0.419 195 F N 1.178 121.071 119.950 -0.095 0.000 2.155 195 F HA -0.182 4.349 4.527 0.007 0.000 0.516 195 F C -0.210 175.524 175.800 -0.109 0.000 1.283 195 F CA 0.096 57.983 58.000 -0.188 0.000 1.655 195 F CB -1.210 37.508 39.000 -0.469 0.000 2.647 195 F HN 0.543 nan 8.300 nan 0.000 0.724 196 E N 1.806 122.071 120.200 0.108 0.000 2.321 196 E HA 0.440 4.801 4.350 0.018 0.000 0.278 196 E C -0.695 175.901 176.600 -0.007 0.000 0.902 196 E CA -1.534 54.887 56.400 0.035 0.000 0.758 196 E CB 2.661 32.377 29.700 0.028 0.000 1.213 196 E HN 0.529 nan 8.360 nan 0.000 0.426 197 K N 1.197 121.576 120.400 -0.034 0.000 2.579 197 K HA -0.128 4.203 4.320 0.018 0.000 0.277 197 K C 0.847 177.423 176.600 -0.040 0.000 0.985 197 K CA 2.132 58.387 56.287 -0.053 0.000 1.088 197 K CB -0.231 32.242 32.500 -0.045 0.000 0.836 197 K HN 0.942 nan 8.250 nan 0.000 0.487 198 G N 2.950 111.719 108.800 -0.052 0.000 2.258 198 G HA2 -0.216 3.755 3.960 0.018 0.000 0.233 198 G HA3 -0.216 3.755 3.960 0.018 0.000 0.233 198 G C -0.371 174.507 174.900 -0.036 0.000 1.006 198 G CA 0.176 45.253 45.100 -0.039 0.000 0.620 198 G HN 0.768 nan 8.290 nan 0.000 0.511 199 D N 1.832 122.213 120.400 -0.032 0.000 2.488 199 D HA 0.296 4.947 4.640 0.018 0.000 0.238 199 D C 0.778 177.052 176.300 -0.044 0.000 1.138 199 D CA 0.642 54.634 54.000 -0.015 0.000 0.873 199 D CB 0.540 41.362 40.800 0.037 0.000 1.183 199 D HN 0.516 nan 8.370 nan 0.000 0.458 200 Q N 0.865 120.650 119.800 -0.025 0.000 2.274 200 Q HA 0.434 4.785 4.340 0.018 0.000 0.256 200 Q C -0.066 175.916 176.000 -0.030 0.000 0.927 200 Q CA -0.653 55.129 55.803 -0.034 0.000 0.939 200 Q CB 1.771 30.497 28.738 -0.019 0.000 1.201 200 Q HN 0.347 nan 8.270 nan 0.000 0.426 201 V N -0.110 119.769 119.914 -0.057 0.000 3.126 201 V HA 0.704 4.835 4.120 0.018 0.000 0.314 201 V C -0.871 175.202 176.094 -0.034 0.000 1.138 201 V CA -1.227 61.042 62.300 -0.052 0.000 1.034 201 V CB 2.292 34.037 31.823 -0.130 0.000 1.075 201 V HN 0.772 nan 8.190 nan 0.000 0.442 202 R N 0.905 121.396 120.500 -0.015 0.000 2.561 202 R HA 0.697 5.048 4.340 0.018 0.000 0.297 202 R C -1.650 174.657 176.300 0.012 0.000 0.969 202 R CA -0.583 55.517 56.100 0.001 0.000 0.879 202 R CB 2.208 32.510 30.300 0.003 0.000 1.178 202 R HN 0.763 nan 8.270 nan 0.000 0.445 203 V N 7.038 126.975 119.914 0.039 0.000 2.470 203 V HA 0.074 4.205 4.120 0.018 0.000 0.276 203 V C 1.471 177.600 176.094 0.058 0.000 1.040 203 V CA 0.136 62.475 62.300 0.065 0.000 1.008 203 V CB 0.947 32.858 31.823 0.148 0.000 0.990 203 V HN 0.746 nan 8.190 nan 0.000 0.477 204 I N 0.790 121.391 120.570 0.052 0.000 3.968 204 I HA 0.481 4.662 4.170 0.018 0.000 0.328 204 I C 0.545 176.689 176.117 0.046 0.000 1.290 204 I CA 0.306 61.631 61.300 0.041 0.000 1.163 204 I CB 0.316 38.340 38.000 0.040 0.000 1.024 204 I HN 0.511 nan 8.210 nan 0.000 0.413 205 E N 1.101 121.340 120.200 0.065 0.000 2.383 205 E HA 0.599 4.960 4.350 0.018 0.000 0.275 205 E C -0.407 176.243 176.600 0.083 0.000 0.918 205 E CA -0.321 56.117 56.400 0.062 0.000 0.764 205 E CB 2.520 32.256 29.700 0.060 0.000 1.252 205 E HN 0.339 nan 8.360 nan 0.000 0.449 206 G N 1.870 110.706 108.800 0.059 0.000 2.685 206 G HA2 -0.174 3.797 3.960 0.018 0.000 0.387 206 G HA3 -0.174 3.797 3.960 0.018 0.000 0.387 206 G C -2.283 172.623 174.900 0.011 0.000 1.324 206 G CA -0.782 44.350 45.100 0.054 0.000 0.878 206 G HN 0.480 nan 8.290 nan 0.000 0.527 207 P HA 0.123 nan 4.420 nan 0.000 0.225 207 P C 1.175 178.282 177.300 -0.322 0.000 1.148 207 P CA 1.044 63.993 63.100 -0.252 0.000 0.779 207 P CB -0.060 31.392 31.700 -0.413 0.000 0.780 208 F N -2.293 117.736 119.950 0.131 0.000 2.693 208 F HA 0.274 4.808 4.527 0.012 0.000 0.303 208 F C 1.270 177.219 175.800 0.248 0.000 1.097 208 F CA -0.522 57.626 58.000 0.246 0.000 1.330 208 F CB -0.708 38.359 39.000 0.113 0.000 1.067 208 F HN -0.113 nan 8.300 nan 0.000 0.565 209 M N 1.530 121.249 119.600 0.198 0.000 2.240 209 M HA -0.133 4.358 4.480 0.018 0.000 0.346 209 M C 0.626 176.898 176.300 -0.048 0.000 1.236 209 M CA 1.083 56.428 55.300 0.075 0.000 0.986 209 M CB 0.172 32.783 32.600 0.018 0.000 1.786 209 M HN 0.425 nan 8.290 nan 0.000 0.457 210 N N 1.203 119.867 118.700 -0.061 0.000 2.967 210 N HA -0.209 4.543 4.740 0.018 0.000 0.212 210 N C -0.752 174.622 175.510 -0.226 0.000 0.884 210 N CA 1.175 54.124 53.050 -0.168 0.000 1.030 210 N CB -1.334 36.995 38.487 -0.263 0.000 1.018 210 N HN 0.529 nan 8.380 nan 0.000 0.596 211 F N 1.897 121.820 119.950 -0.045 0.000 2.410 211 F HA 0.360 4.896 4.527 0.015 0.000 0.334 211 F C 1.711 177.462 175.800 -0.082 0.000 1.134 211 F CA 0.194 58.132 58.000 -0.103 0.000 1.227 211 F CB 0.817 39.782 39.000 -0.059 0.000 1.194 211 F HN -0.035 nan 8.300 nan 0.000 0.571 212 T N -0.686 113.936 114.554 0.112 0.000 2.940 212 T HA 0.956 5.317 4.350 0.018 0.000 0.288 212 T C -0.194 174.503 174.700 -0.005 0.000 1.045 212 T CA -0.444 61.673 62.100 0.029 0.000 1.018 212 T CB 1.865 70.736 68.868 0.005 0.000 1.151 212 T HN 0.967 nan 8.240 nan 0.000 0.529 213 G N 0.087 108.863 108.800 -0.040 0.000 2.430 213 G HA2 0.570 4.541 3.960 0.018 0.000 0.300 213 G HA3 0.570 4.541 3.960 0.018 0.000 0.300 213 G C -0.972 173.879 174.900 -0.081 0.000 1.330 213 G CA -0.291 44.767 45.100 -0.069 0.000 0.813 213 G HN 1.247 nan 8.290 nan 0.000 0.487 214 T N -2.023 112.475 114.554 -0.092 0.000 2.863 214 T HA 0.625 4.986 4.350 0.018 0.000 0.285 214 T C -0.206 174.418 174.700 -0.126 0.000 1.009 214 T CA -0.649 61.393 62.100 -0.096 0.000 0.989 214 T CB 1.704 70.530 68.868 -0.069 0.000 1.004 214 T HN 0.909 nan 8.240 nan 0.000 0.455 215 V N 3.891 123.715 119.914 -0.150 0.000 2.485 215 V HA 0.101 4.232 4.120 0.018 0.000 0.287 215 V C 1.212 177.225 176.094 -0.135 0.000 1.022 215 V CA 0.074 62.263 62.300 -0.185 0.000 1.067 215 V CB -0.008 31.678 31.823 -0.228 0.000 0.967 215 V HN 0.940 nan 8.190 nan 0.000 0.479 216 E N 3.223 123.345 120.200 -0.130 0.000 2.127 216 E HA 0.101 4.462 4.350 0.018 0.000 0.191 216 E C 0.663 177.203 176.600 -0.100 0.000 0.964 216 E CA 0.445 56.788 56.400 -0.095 0.000 0.832 216 E CB 0.767 30.422 29.700 -0.076 0.000 0.790 216 E HN 0.843 nan 8.360 nan 0.000 0.465 217 E N 0.318 120.428 120.200 -0.149 0.000 2.347 217 E HA 0.287 4.648 4.350 0.018 0.000 0.285 217 E C -1.290 175.043 176.600 -0.446 0.000 0.925 217 E CA -0.298 55.979 56.400 -0.205 0.000 0.779 217 E CB 1.994 31.627 29.700 -0.110 0.000 1.233 217 E HN -0.231 nan 8.360 nan 0.000 0.414 218 V N 3.269 122.959 119.914 -0.373 0.000 2.997 218 V HA 0.370 4.501 4.120 0.018 0.000 0.311 218 V C -0.210 175.591 176.094 -0.487 0.000 1.066 218 V CA -0.453 61.642 62.300 -0.343 0.000 1.039 218 V CB 1.488 33.291 31.823 -0.033 0.000 1.081 218 V HN 0.691 nan 8.190 nan 0.000 0.467 219 H N 1.378 120.595 119.070 0.246 0.000 2.514 219 H HA 0.241 4.805 4.556 0.015 0.000 0.226 219 H C -2.291 173.107 175.328 0.118 0.000 1.421 219 H CA -1.684 54.455 56.048 0.152 0.000 1.394 219 H CB 0.824 30.651 29.762 0.109 0.000 1.701 219 H HN 0.394 nan 8.280 nan 0.000 0.515 220 P HA -0.192 nan 4.420 nan 0.000 0.216 220 P C 0.492 177.763 177.300 -0.049 0.000 1.157 220 P CA 1.497 64.631 63.100 0.057 0.000 0.880 220 P CB 0.382 32.135 31.700 0.088 0.000 0.791 221 E N -1.019 119.187 120.200 0.009 0.000 2.346 221 E HA 0.128 4.489 4.350 0.018 0.000 0.317 221 E C 0.721 177.307 176.600 -0.023 0.000 1.404 221 E CA 0.371 56.760 56.400 -0.018 0.000 1.534 221 E CB -0.502 29.198 29.700 0.000 0.000 1.309 221 E HN 0.108 nan 8.360 nan 0.000 0.499 222 K N -0.155 120.206 120.400 -0.064 0.000 1.379 222 K HA 0.021 4.352 4.320 0.018 0.000 0.097 222 K C -0.511 176.022 176.600 -0.111 0.000 2.247 222 K CA -0.218 56.035 56.287 -0.057 0.000 0.961 222 K CB 0.031 32.520 32.500 -0.018 0.000 2.447 222 K HN 0.159 nan 8.250 nan 0.000 0.327 223 R N 1.281 121.606 120.500 -0.292 0.000 3.322 223 R HA -0.205 4.146 4.340 0.018 0.000 0.253 223 R C -1.070 175.132 176.300 -0.163 0.000 0.987 223 R CA 1.392 57.050 56.100 -0.738 0.000 0.666 223 R CB -1.615 28.359 30.300 -0.542 0.000 1.072 223 R HN 0.194 nan 8.270 nan 0.000 0.447 224 K N 0.337 120.897 120.400 0.267 0.000 2.443 224 K HA 0.667 4.998 4.320 0.018 0.000 0.251 224 K C -0.424 176.535 176.600 0.599 0.000 0.972 224 K CA -0.901 55.656 56.287 0.449 0.000 0.833 224 K CB 1.906 34.549 32.500 0.238 0.000 1.317 224 K HN -0.054 nan 8.250 nan 0.000 0.441 225 L N 0.569 121.969 121.223 0.294 0.000 2.371 225 L HA 0.442 4.793 4.340 0.018 0.000 0.262 225 L C -0.592 176.293 176.870 0.024 0.000 1.006 225 L CA -0.915 53.938 54.840 0.022 0.000 0.818 225 L CB 2.487 44.354 42.059 -0.319 0.000 1.354 225 L HN 0.561 nan 8.230 nan 0.000 0.415 226 T N 1.978 116.509 114.554 -0.038 0.000 2.832 226 T HA 0.414 4.775 4.350 0.018 0.000 0.313 226 T C -0.234 174.395 174.700 -0.119 0.000 1.035 226 T CA -0.279 61.808 62.100 -0.022 0.000 0.950 226 T CB 0.701 69.593 68.868 0.040 0.000 0.984 226 T HN 0.151 nan 8.240 nan 0.000 0.486 227 V N 4.742 124.567 119.914 -0.148 0.000 2.459 227 V HA 0.420 4.551 4.120 0.018 0.000 0.295 227 V C 0.139 176.131 176.094 -0.171 0.000 1.029 227 V CA -1.022 61.172 62.300 -0.176 0.000 0.874 227 V CB 1.603 33.303 31.823 -0.206 0.000 0.985 227 V HN 0.773 nan 8.190 nan 0.000 0.438 228 M N 6.796 126.310 119.600 -0.144 0.000 2.201 228 M HA 0.442 4.933 4.480 0.018 0.000 0.345 228 M C -0.685 175.528 176.300 -0.145 0.000 1.352 228 M CA 0.179 55.398 55.300 -0.135 0.000 1.218 228 M CB -0.313 32.228 32.600 -0.098 0.000 1.512 228 M HN 0.469 nan 8.290 nan 0.000 0.447 229 I N 2.667 123.121 120.570 -0.193 0.000 2.396 229 I HA 0.187 4.368 4.170 0.018 0.000 0.292 229 I C 0.301 176.314 176.117 -0.174 0.000 0.999 229 I CA -0.548 60.637 61.300 -0.193 0.000 1.310 229 I CB 1.523 39.348 38.000 -0.291 0.000 1.404 229 I HN 0.631 nan 8.210 nan 0.000 0.496 230 S N 7.588 123.216 115.700 -0.119 0.000 2.411 230 S HA 0.390 4.871 4.470 0.018 0.000 0.304 230 S C -0.024 174.475 174.600 -0.168 0.000 1.098 230 S CA -0.625 57.517 58.200 -0.096 0.000 1.068 230 S CB -0.320 62.860 63.200 -0.033 0.000 1.032 230 S HN 0.438 nan 8.310 nan 0.000 0.511 231 I N 5.989 126.397 120.570 -0.271 0.000 2.213 231 I HA 0.224 4.405 4.170 0.018 0.000 0.295 231 I C -0.416 175.661 176.117 -0.067 0.000 1.172 231 I CA -0.424 60.586 61.300 -0.484 0.000 1.443 231 I CB -0.754 36.933 38.000 -0.523 0.000 1.491 231 I HN 0.671 nan 8.210 nan 0.000 0.652 232 F N 3.793 123.829 119.950 0.143 0.000 3.027 232 F HA -0.260 4.280 4.527 0.021 0.000 0.276 232 F C 1.498 177.329 175.800 0.053 0.000 0.967 232 F CA 0.972 59.046 58.000 0.124 0.000 0.929 232 F CB -1.890 37.196 39.000 0.143 0.000 0.873 232 F HN 0.717 nan 8.300 nan 0.000 0.787 233 G N -1.092 107.794 108.800 0.144 0.000 2.284 233 G HA2 -0.359 3.612 3.960 0.018 0.000 0.230 233 G HA3 -0.359 3.612 3.960 0.018 0.000 0.230 233 G C 0.536 175.459 174.900 0.038 0.000 1.021 233 G CA -0.047 45.103 45.100 0.084 0.000 0.619 233 G HN 0.528 nan 8.290 nan 0.000 0.510 234 R N 1.703 122.224 120.500 0.034 0.000 2.609 234 R HA 0.313 4.664 4.340 0.018 0.000 0.271 234 R C 0.594 176.861 176.300 -0.054 0.000 1.403 234 R CA -0.438 55.660 56.100 -0.004 0.000 1.138 234 R CB -0.486 29.818 30.300 0.007 0.000 1.142 234 R HN 0.241 nan 8.270 nan 0.000 0.559 235 M N 3.020 122.590 119.600 -0.049 0.000 2.390 235 M HA 0.036 4.527 4.480 0.018 0.000 0.353 235 M C -0.104 176.140 176.300 -0.093 0.000 1.623 235 M CA 0.783 56.039 55.300 -0.073 0.000 1.065 235 M CB -0.187 32.381 32.600 -0.053 0.000 2.025 235 M HN 0.162 nan 8.290 nan 0.000 0.461 236 T N 6.198 120.668 114.554 -0.140 0.000 2.847 236 T HA 0.458 4.819 4.350 0.018 0.000 0.291 236 T C -2.494 172.084 174.700 -0.203 0.000 0.998 236 T CA -1.182 60.822 62.100 -0.160 0.000 0.967 236 T CB 1.809 70.568 68.868 -0.182 0.000 0.954 236 T HN 0.395 nan 8.240 nan 0.000 0.441 237 P HA 0.360 nan 4.420 nan 0.000 0.276 237 P C -0.900 176.281 177.300 -0.199 0.000 1.253 237 P CA -0.262 62.745 63.100 -0.154 0.000 0.766 237 P CB 0.881 32.523 31.700 -0.097 0.000 0.845 238 V N 3.535 123.301 119.914 -0.247 0.000 2.876 238 V HA 0.290 4.421 4.120 0.018 0.000 0.312 238 V C 0.095 176.087 176.094 -0.170 0.000 1.085 238 V CA -0.758 61.369 62.300 -0.288 0.000 0.945 238 V CB 2.564 34.021 31.823 -0.611 0.000 1.017 238 V HN 0.398 nan 8.190 nan 0.000 0.428 239 E N 3.954 124.095 120.200 -0.098 0.000 2.115 239 E HA 0.601 4.962 4.350 0.018 0.000 0.282 239 E C -1.083 175.514 176.600 -0.005 0.000 0.987 239 E CA -0.088 56.299 56.400 -0.022 0.000 0.797 239 E CB 1.742 31.443 29.700 0.001 0.000 1.086 239 E HN 0.451 nan 8.360 nan 0.000 0.397 240 L N 1.696 122.923 121.223 0.007 0.000 2.309 240 L HA 0.431 4.782 4.340 0.018 0.000 0.261 240 L C 0.151 177.080 176.870 0.099 0.000 1.021 240 L CA -1.076 53.784 54.840 0.033 0.000 0.823 240 L CB 1.753 43.800 42.059 -0.020 0.000 1.366 240 L HN 0.221 nan 8.230 nan 0.000 0.423 241 D N 0.106 120.582 120.400 0.128 0.000 2.210 241 D HA 0.164 4.815 4.640 0.018 0.000 0.249 241 D C 0.776 177.255 176.300 0.299 0.000 1.062 241 D CA -0.302 53.827 54.000 0.215 0.000 0.891 241 D CB 1.462 42.352 40.800 0.150 0.000 1.186 241 D HN 0.262 nan 8.370 nan 0.000 0.432 242 F N 1.327 121.339 119.950 0.104 0.000 2.184 242 F HA -0.220 4.320 4.527 0.021 0.000 0.301 242 F C 1.990 177.928 175.800 0.230 0.000 1.076 242 F CA 1.413 59.560 58.000 0.246 0.000 1.295 242 F CB -0.683 38.525 39.000 0.347 0.000 1.026 242 F HN 0.408 nan 8.300 nan 0.000 0.494 243 D N -0.702 119.896 120.400 0.331 0.000 2.349 243 D HA -0.105 4.546 4.640 0.018 0.000 0.224 243 D C 1.224 177.611 176.300 0.146 0.000 1.029 243 D CA 0.393 54.519 54.000 0.209 0.000 0.879 243 D CB -0.879 40.010 40.800 0.148 0.000 0.906 243 D HN 0.538 nan 8.370 nan 0.000 0.528 244 Q N 0.254 120.133 119.800 0.132 0.000 2.179 244 Q HA 0.219 4.570 4.340 0.018 0.000 0.213 244 Q C 0.203 176.244 176.000 0.068 0.000 0.833 244 Q CA -0.298 55.561 55.803 0.093 0.000 0.990 244 Q CB 0.604 29.397 28.738 0.091 0.000 1.132 244 Q HN 0.295 nan 8.270 nan 0.000 0.493 245 V N -2.039 117.912 119.914 0.062 0.000 3.160 245 V HA 0.710 4.841 4.120 0.018 0.000 0.310 245 V C -1.445 174.699 176.094 0.083 0.000 1.181 245 V CA -1.161 61.150 62.300 0.019 0.000 1.047 245 V CB 2.057 33.813 31.823 -0.112 0.000 1.068 245 V HN 0.341 nan 8.190 nan 0.000 0.441 246 E N 0.396 120.635 120.200 0.065 0.000 2.292 246 E HA 0.543 4.904 4.350 0.018 0.000 0.272 246 E C -1.148 175.508 176.600 0.094 0.000 0.881 246 E CA -1.046 55.416 56.400 0.104 0.000 0.754 246 E CB 2.564 32.303 29.700 0.066 0.000 1.201 246 E HN 0.649 nan 8.360 nan 0.000 0.425 247 K N 2.038 122.527 120.400 0.150 0.000 2.286 247 K HA 0.330 4.662 4.320 0.018 0.000 0.256 247 K C 0.315 176.947 176.600 0.052 0.000 0.999 247 K CA 0.295 56.652 56.287 0.117 0.000 0.908 247 K CB 0.361 32.934 32.500 0.122 0.000 0.981 247 K HN 0.601 nan 8.250 nan 0.000 0.500 248 I N 0.000 120.589 120.570 0.032 0.000 2.984 248 I HA 0.000 4.181 4.170 0.018 0.000 0.288 248 I CA 0.000 61.311 61.300 0.018 0.000 1.566 248 I CB 0.000 38.006 38.000 0.010 0.000 1.214 248 I HN 0.000 nan 8.210 nan 0.000 0.494