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 2pgl_1_B DATA FIRST_RESID 45 DATA SEQUENCE RWRQTWSGPG TTKRFPETVL ARcVKYTEIH PEMRHVDcQS VWDAFKGAFI DATA SEQUENCE SKHPcDITEE DYQPLMKLGT QTVPcNKILL WSRIKDLAHQ FTQVQRDMFT DATA SEQUENCE LEDTLLGYLA DDLTWcGEFD TSKINYQScP DWRKDcSNNP VSVFWKTVSR DATA SEQUENCE RFAEAAcDVV HVMLDGSRSK IFDKDSTFGS VQVHNLQPEK VQTLEAWVIH DATA SEQUENCE GGREDSRDLc QDPTIKELES IISKRNIQFS cKNIYRPDKF LQcVKNPEDS DATA SEQUENCE Sc 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 45 R HA 0.000 nan 4.340 nan 0.000 0.208 45 R C 0.000 176.248 176.300 -0.086 0.000 0.893 45 R CA 0.000 55.987 56.100 -0.188 0.000 0.921 45 R CB 0.000 30.003 30.300 -0.496 0.000 0.687 46 W N 0.566 121.862 121.300 -0.005 0.000 3.290 46 W HA 0.417 5.066 4.660 -0.017 0.000 0.287 46 W C 0.031 176.543 176.519 -0.010 0.000 1.288 46 W CA -0.449 56.894 57.345 -0.004 0.000 1.725 46 W CB 0.290 29.748 29.460 -0.004 0.000 1.103 46 W HN -0.036 nan 8.180 nan 0.000 0.670 47 R N 1.873 122.123 120.500 -0.417 0.000 2.604 47 R HA 0.389 4.720 4.340 -0.016 0.000 0.287 47 R C -0.286 175.906 176.300 -0.179 0.000 0.970 47 R CA -0.683 55.262 56.100 -0.258 0.000 0.946 47 R CB 1.637 31.696 30.300 -0.402 0.000 1.127 47 R HN 0.102 nan 8.270 nan 0.000 0.473 48 Q N 0.150 119.884 119.800 -0.110 0.000 2.309 48 Q HA 0.226 4.557 4.340 -0.016 0.000 0.264 48 Q C 0.389 176.264 176.000 -0.208 0.000 1.008 48 Q CA -0.501 55.234 55.803 -0.113 0.000 0.853 48 Q CB 2.244 30.968 28.738 -0.024 0.000 1.314 48 Q HN 0.565 nan 8.270 nan 0.000 0.448 49 T N 0.739 115.084 114.554 -0.348 0.000 2.746 49 T HA -0.101 4.240 4.350 -0.016 0.000 0.267 49 T C -0.090 174.121 174.700 -0.815 0.000 1.039 49 T CA 1.440 63.098 62.100 -0.738 0.000 1.142 49 T CB 0.033 68.239 68.868 -1.103 0.000 0.866 49 T HN 0.456 nan 8.240 nan 0.000 0.444 50 W N -0.661 120.627 121.300 -0.020 0.000 2.850 50 W HA 0.521 5.168 4.660 -0.021 0.000 0.349 50 W C 1.134 177.651 176.519 -0.004 0.000 1.133 50 W CA -0.969 56.367 57.345 -0.015 0.000 1.117 50 W CB 1.222 30.668 29.460 -0.024 0.000 1.442 50 W HN -0.319 nan 8.180 nan 0.000 0.575 51 S N 0.018 115.896 115.700 0.296 0.000 2.503 51 S HA 0.157 4.618 4.470 -0.016 0.000 0.217 51 S C 0.648 175.324 174.600 0.127 0.000 0.999 51 S CA 0.147 58.443 58.200 0.161 0.000 0.914 51 S CB -0.023 63.253 63.200 0.128 0.000 0.782 51 S HN 0.547 nan 8.310 nan 0.000 0.520 52 G N 2.135 111.014 108.800 0.131 0.000 2.502 52 G HA2 0.527 4.478 3.960 -0.016 0.000 0.305 52 G HA3 0.527 4.478 3.960 -0.016 0.000 0.305 52 G C -3.072 171.869 174.900 0.067 0.000 1.190 52 G CA -1.667 43.476 45.100 0.070 0.000 0.933 52 G HN 0.038 nan 8.290 nan 0.000 0.503 53 P HA 0.186 nan 4.420 nan 0.000 0.268 53 P C 0.697 178.013 177.300 0.027 0.000 1.208 53 P CA 0.097 63.222 63.100 0.041 0.000 0.777 53 P CB 0.736 32.455 31.700 0.032 0.000 0.875 54 G N 1.037 109.870 108.800 0.055 0.000 2.563 54 G HA2 0.249 4.200 3.960 -0.016 0.000 0.283 54 G HA3 0.249 4.200 3.960 -0.016 0.000 0.283 54 G C -0.522 174.385 174.900 0.012 0.000 1.309 54 G CA -0.369 44.759 45.100 0.047 0.000 1.022 54 G HN 0.397 nan 8.290 nan 0.000 0.501 55 T N 1.104 115.638 114.554 -0.034 0.000 2.908 55 T HA 0.228 4.569 4.350 -0.016 0.000 0.301 55 T C 0.769 175.564 174.700 0.157 0.000 1.019 55 T CA 0.288 62.334 62.100 -0.090 0.000 1.152 55 T CB 0.270 68.931 68.868 -0.345 0.000 0.966 55 T HN 0.481 nan 8.240 nan 0.000 0.540 56 T N 4.754 119.395 114.554 0.144 0.000 2.905 56 T HA 0.060 4.401 4.350 -0.016 0.000 0.299 56 T C 0.850 175.763 174.700 0.356 0.000 1.024 56 T CA -0.265 61.982 62.100 0.245 0.000 1.151 56 T CB 0.064 69.098 68.868 0.277 0.000 0.987 56 T HN 0.622 nan 8.240 nan 0.000 0.535 57 K N 3.151 123.693 120.400 0.237 0.000 2.527 57 K HA -0.007 4.303 4.320 -0.016 0.000 0.278 57 K C 0.168 176.847 176.600 0.132 0.000 0.981 57 K CA -0.140 56.221 56.287 0.125 0.000 1.009 57 K CB 0.240 32.749 32.500 0.016 0.000 0.895 57 K HN 0.632 nan 8.250 nan 0.000 0.493 58 R N 0.832 121.363 120.500 0.052 0.000 3.516 58 R HA -0.243 4.088 4.340 -0.016 0.000 0.271 58 R C 0.529 176.875 176.300 0.078 0.000 1.098 58 R CA 0.635 56.754 56.100 0.032 0.000 0.732 58 R CB -2.238 28.040 30.300 -0.035 0.000 1.152 58 R HN 0.757 nan 8.270 nan 0.000 0.455 59 F N 1.725 121.737 119.950 0.103 0.000 2.065 59 F HA -0.127 4.392 4.527 -0.014 0.000 0.298 59 F C -0.645 174.988 175.800 -0.280 0.000 1.112 59 F CA 1.825 59.826 58.000 0.002 0.000 1.212 59 F CB -0.749 38.330 39.000 0.131 0.000 0.975 59 F HN 0.021 nan 8.300 nan 0.000 0.476 60 P HA -0.168 nan 4.420 nan 0.000 0.215 60 P C 1.276 177.973 177.300 -1.005 0.000 1.157 60 P CA 2.202 64.532 63.100 -1.283 0.000 0.868 60 P CB -0.058 31.238 31.700 -0.673 0.000 0.788 61 E N -1.117 118.773 120.200 -0.517 0.000 2.077 61 E HA -0.124 4.216 4.350 -0.016 0.000 0.193 61 E C 1.982 178.381 176.600 -0.334 0.000 0.989 61 E CA 1.656 57.838 56.400 -0.362 0.000 0.800 61 E CB -1.262 28.317 29.700 -0.203 0.000 0.746 61 E HN 0.226 nan 8.360 nan 0.000 0.452 62 T N 0.284 114.644 114.554 -0.323 0.000 2.737 62 T HA -0.124 4.217 4.350 -0.016 0.000 0.265 62 T C 2.050 176.564 174.700 -0.311 0.000 1.038 62 T CA 1.226 63.178 62.100 -0.246 0.000 1.144 62 T CB -0.360 68.413 68.868 -0.159 0.000 0.866 62 T HN -0.035 nan 8.240 nan 0.000 0.434 63 V N 1.513 121.094 119.914 -0.556 0.000 2.287 63 V HA -0.140 3.971 4.120 -0.016 0.000 0.248 63 V C 2.440 178.370 176.094 -0.273 0.000 1.053 63 V CA 1.437 63.443 62.300 -0.491 0.000 1.027 63 V CB -0.714 30.630 31.823 -0.797 0.000 0.646 63 V HN 0.297 nan 8.190 nan 0.000 0.447 64 L N 0.600 121.597 121.223 -0.377 0.000 2.046 64 L HA -0.113 4.218 4.340 -0.016 0.000 0.208 64 L C 2.457 179.267 176.870 -0.100 0.000 1.077 64 L CA 2.378 57.094 54.840 -0.208 0.000 0.747 64 L CB -0.950 40.938 42.059 -0.286 0.000 0.896 64 L HN 0.250 nan 8.230 nan 0.000 0.432 65 A N -0.802 121.948 122.820 -0.116 0.000 1.933 65 A HA -0.204 4.107 4.320 -0.016 0.000 0.218 65 A C 2.428 180.038 177.584 0.044 0.000 1.175 65 A CA 1.647 53.661 52.037 -0.039 0.000 0.628 65 A CB -0.507 18.460 19.000 -0.055 0.000 0.814 65 A HN 0.469 nan 8.150 nan 0.000 0.444 66 R N -1.319 119.215 120.500 0.057 0.000 2.092 66 R HA -0.133 4.197 4.340 -0.016 0.000 0.231 66 R C 2.365 178.847 176.300 0.303 0.000 1.119 66 R CA 1.347 57.586 56.100 0.231 0.000 0.970 66 R CB -0.804 29.587 30.300 0.152 0.000 0.864 66 R HN 0.669 nan 8.270 nan 0.000 0.440 67 c N 0.345 119.039 118.600 0.157 0.000 2.432 67 c HA -0.073 4.487 4.570 -0.016 0.000 0.277 67 c C 2.623 176.787 174.090 0.123 0.000 1.249 67 c CA 0.690 57.098 56.329 0.131 0.000 1.725 67 c CB -0.747 41.811 42.510 0.080 0.000 2.028 67 c HN 0.279 nan 8.230 nan 0.000 0.477 68 V N 1.295 121.259 119.914 0.083 0.000 2.255 68 V HA -0.262 3.848 4.120 -0.016 0.000 0.247 68 V C 2.589 178.729 176.094 0.076 0.000 1.051 68 V CA 2.538 64.875 62.300 0.061 0.000 1.018 68 V CB -0.904 30.937 31.823 0.030 0.000 0.641 68 V HN 0.627 nan 8.190 nan 0.000 0.445 69 K N -0.950 119.516 120.400 0.109 0.000 2.032 69 K HA -0.261 4.049 4.320 -0.016 0.000 0.209 69 K C 2.249 178.887 176.600 0.063 0.000 1.048 69 K CA 2.122 58.474 56.287 0.108 0.000 0.927 69 K CB -0.435 32.176 32.500 0.186 0.000 0.712 69 K HN 0.510 nan 8.250 nan 0.000 0.441 70 Y N 1.511 121.771 120.300 -0.067 0.000 2.128 70 Y HA -0.292 4.249 4.550 -0.015 0.000 0.284 70 Y C 2.469 178.352 175.900 -0.028 0.000 1.154 70 Y CA 2.553 60.526 58.100 -0.213 0.000 1.149 70 Y CB -0.487 37.747 38.460 -0.377 0.000 0.976 70 Y HN 0.348 nan 8.280 nan 0.000 0.505 71 T N -2.833 111.806 114.554 0.142 0.000 2.904 71 T HA -0.130 4.211 4.350 -0.016 0.000 0.267 71 T C 1.611 176.310 174.700 -0.001 0.000 1.059 71 T CA 1.382 63.531 62.100 0.082 0.000 1.137 71 T CB -0.393 68.514 68.868 0.066 0.000 0.879 71 T HN 0.456 nan 8.240 nan 0.000 0.467 72 E N 0.863 121.053 120.200 -0.015 0.000 2.058 72 E HA -0.029 4.312 4.350 -0.016 0.000 0.194 72 E C 2.072 178.610 176.600 -0.103 0.000 0.997 72 E CA 1.373 57.748 56.400 -0.042 0.000 0.801 72 E CB -0.284 29.401 29.700 -0.025 0.000 0.746 72 E HN 0.560 nan 8.360 nan 0.000 0.450 73 I N -0.331 120.131 120.570 -0.180 0.000 2.500 73 I HA -0.157 4.003 4.170 -0.016 0.000 0.252 73 I C 0.394 176.211 176.117 -0.501 0.000 1.142 73 I CA 0.810 61.905 61.300 -0.343 0.000 1.451 73 I CB 0.038 37.778 38.000 -0.433 0.000 1.093 73 I HN 0.044 nan 8.210 nan 0.000 0.430 74 H N 0.418 119.297 119.070 -0.318 0.000 2.643 74 H HA 0.200 4.746 4.556 -0.015 0.000 0.259 74 H C -1.913 173.350 175.328 -0.109 0.000 1.298 74 H CA -1.675 54.213 56.048 -0.267 0.000 1.301 74 H CB 0.518 29.974 29.762 -0.510 0.000 1.422 74 H HN -0.053 nan 8.280 nan 0.000 0.521 75 P HA -0.197 nan 4.420 nan 0.000 0.225 75 P C 1.512 178.858 177.300 0.076 0.000 1.148 75 P CA 0.867 63.984 63.100 0.030 0.000 0.779 75 P CB 0.451 32.157 31.700 0.010 0.000 0.780 76 E N -0.731 119.533 120.200 0.106 0.000 2.274 76 E HA -0.103 4.238 4.350 -0.016 0.000 0.194 76 E C 1.146 177.870 176.600 0.206 0.000 0.996 76 E CA 1.052 57.536 56.400 0.141 0.000 0.840 76 E CB -0.698 29.079 29.700 0.129 0.000 0.772 76 E HN 0.230 nan 8.360 nan 0.000 0.491 77 M N 0.736 120.424 119.600 0.147 0.000 2.493 77 M HA 0.221 4.692 4.480 -0.016 0.000 0.244 77 M C 1.183 177.391 176.300 -0.154 0.000 1.182 77 M CA 0.065 55.381 55.300 0.027 0.000 0.981 77 M CB -0.108 32.569 32.600 0.129 0.000 1.551 77 M HN 0.032 nan 8.290 nan 0.000 0.476 78 R N -0.089 120.405 120.500 -0.010 0.000 2.276 78 R HA -0.049 4.281 4.340 -0.016 0.000 0.203 78 R C 1.859 178.143 176.300 -0.027 0.000 1.017 78 R CA 0.604 56.694 56.100 -0.017 0.000 1.010 78 R CB -0.206 30.115 30.300 0.034 0.000 0.900 78 R HN 0.544 nan 8.270 nan 0.000 0.469 79 H N -1.263 117.833 119.070 0.044 0.000 2.561 79 H HA 0.051 4.598 4.556 -0.016 0.000 0.278 79 H C 0.381 175.732 175.328 0.037 0.000 1.014 79 H CA 0.191 56.260 56.048 0.035 0.000 1.211 79 H CB -0.373 29.406 29.762 0.029 0.000 1.365 79 H HN -0.101 nan 8.280 nan 0.000 0.594 80 V N 2.470 122.172 119.914 -0.353 0.000 2.686 80 V HA -0.022 4.089 4.120 -0.016 0.000 0.295 80 V C 0.407 176.473 176.094 -0.046 0.000 1.055 80 V CA -0.186 62.001 62.300 -0.188 0.000 1.050 80 V CB 1.585 33.279 31.823 -0.216 0.000 0.984 80 V HN 0.346 nan 8.190 nan 0.000 0.482 81 D N 3.397 123.798 120.400 0.001 0.000 2.412 81 D HA 0.166 4.797 4.640 -0.016 0.000 0.224 81 D C 0.755 177.077 176.300 0.036 0.000 1.093 81 D CA -0.304 53.710 54.000 0.024 0.000 0.850 81 D CB 1.441 42.262 40.800 0.035 0.000 1.046 81 D HN 0.578 nan 8.370 nan 0.000 0.507 82 c N 2.871 121.495 118.600 0.039 0.000 2.422 82 c HA -0.128 4.433 4.570 -0.016 0.000 0.279 82 c C 2.408 176.559 174.090 0.102 0.000 1.305 82 c CA 0.520 56.885 56.329 0.061 0.000 1.757 82 c CB -0.590 41.948 42.510 0.047 0.000 1.962 82 c HN 0.689 nan 8.230 nan 0.000 0.499 83 Q N 1.358 121.213 119.800 0.092 0.000 2.084 83 Q HA -0.119 4.211 4.340 -0.016 0.000 0.202 83 Q C 2.234 178.314 176.000 0.133 0.000 0.978 83 Q CA 2.178 58.060 55.803 0.132 0.000 0.844 83 Q CB -0.329 28.465 28.738 0.093 0.000 0.898 83 Q HN 0.618 nan 8.270 nan 0.000 0.426 84 S N -0.822 114.928 115.700 0.082 0.000 2.368 84 S HA -0.126 4.335 4.470 -0.016 0.000 0.225 84 S C 1.917 176.554 174.600 0.062 0.000 1.030 84 S CA 1.208 59.441 58.200 0.055 0.000 0.999 84 S CB -0.410 62.815 63.200 0.041 0.000 0.844 84 S HN 0.256 nan 8.310 nan 0.000 0.459 85 V N 1.436 121.404 119.914 0.091 0.000 2.261 85 V HA -0.194 3.917 4.120 -0.016 0.000 0.246 85 V C 1.967 178.174 176.094 0.188 0.000 1.047 85 V CA 1.719 64.088 62.300 0.113 0.000 1.015 85 V CB -0.724 31.162 31.823 0.106 0.000 0.642 85 V HN 0.744 nan 8.190 nan 0.000 0.446 86 W N 1.117 122.442 121.300 0.043 0.000 2.338 86 W HA -0.216 4.435 4.660 -0.015 0.000 0.304 86 W C 2.074 178.623 176.519 0.050 0.000 1.212 86 W CA 1.919 59.279 57.345 0.025 0.000 1.264 86 W CB -0.214 29.212 29.460 -0.057 0.000 1.142 86 W HN 0.340 nan 8.180 nan 0.000 0.512 87 D N 0.654 120.959 120.400 -0.158 0.000 2.117 87 D HA -0.144 4.487 4.640 -0.016 0.000 0.197 87 D C 2.401 178.553 176.300 -0.246 0.000 0.987 87 D CA 2.082 55.916 54.000 -0.277 0.000 0.829 87 D CB -0.744 40.002 40.800 -0.089 0.000 0.961 87 D HN 0.197 nan 8.370 nan 0.000 0.460 88 A N 0.323 123.080 122.820 -0.106 0.000 1.898 88 A HA -0.166 4.144 4.320 -0.016 0.000 0.216 88 A C 2.081 179.646 177.584 -0.032 0.000 1.181 88 A CA 0.801 52.800 52.037 -0.063 0.000 0.620 88 A CB -0.860 18.134 19.000 -0.011 0.000 0.819 88 A HN 0.159 nan 8.150 nan 0.000 0.442 89 F N 0.769 120.612 119.950 -0.178 0.000 2.046 89 F HA -0.169 4.348 4.527 -0.016 0.000 0.297 89 F C 2.237 177.898 175.800 -0.232 0.000 1.123 89 F CA 2.016 59.944 58.000 -0.121 0.000 1.199 89 F CB -0.572 38.343 39.000 -0.142 0.000 0.972 89 F HN 0.243 nan 8.300 nan 0.000 0.474 90 K N -0.261 119.857 120.400 -0.469 0.000 2.044 90 K HA -0.171 4.139 4.320 -0.016 0.000 0.210 90 K C 2.292 178.523 176.600 -0.615 0.000 1.049 90 K CA 1.560 57.340 56.287 -0.845 0.000 0.927 90 K CB -0.935 30.832 32.500 -1.221 0.000 0.713 90 K HN 0.403 nan 8.250 nan 0.000 0.443 91 G N 0.086 108.660 108.800 -0.378 0.000 2.462 91 G HA2 -0.260 3.691 3.960 -0.016 0.000 0.220 91 G HA3 -0.260 3.691 3.960 -0.016 0.000 0.220 91 G C 1.443 176.218 174.900 -0.208 0.000 1.121 91 G CA 0.919 45.862 45.100 -0.262 0.000 0.758 91 G HN 0.451 nan 8.290 nan 0.000 0.559 92 A N 0.127 122.852 122.820 -0.159 0.000 2.066 92 A HA 0.297 4.608 4.320 -0.016 0.000 0.218 92 A C 1.845 179.377 177.584 -0.087 0.000 1.157 92 A CA 1.537 53.422 52.037 -0.254 0.000 0.670 92 A CB -0.273 18.311 19.000 -0.693 0.000 0.804 92 A HN 0.909 nan 8.150 nan 0.000 0.453 93 F N -3.480 116.412 119.950 -0.097 0.000 2.883 93 F HA 0.475 4.992 4.527 -0.016 0.000 0.351 93 F C -0.032 175.779 175.800 0.019 0.000 0.970 93 F CA -1.123 56.882 58.000 0.008 0.000 1.130 93 F CB 0.282 39.388 39.000 0.176 0.000 1.015 93 F HN -0.181 nan 8.300 nan 0.000 0.585 94 I N 2.692 122.843 120.570 -0.699 0.000 2.648 94 I HA 0.067 4.228 4.170 -0.016 0.000 0.284 94 I C 1.239 177.240 176.117 -0.192 0.000 1.153 94 I CA 0.867 61.876 61.300 -0.485 0.000 1.426 94 I CB 0.404 38.085 38.000 -0.532 0.000 1.381 94 I HN 0.604 nan 8.210 nan 0.000 0.571 95 S N 2.588 118.227 115.700 -0.102 0.000 2.691 95 S HA -0.182 4.279 4.470 -0.016 0.000 0.262 95 S C 0.453 175.054 174.600 0.001 0.000 1.284 95 S CA 0.990 59.139 58.200 -0.084 0.000 1.372 95 S CB -0.890 62.238 63.200 -0.119 0.000 1.693 95 S HN 0.699 nan 8.310 nan 0.000 0.647 96 K N 1.386 121.843 120.400 0.096 0.000 2.110 96 K HA 0.327 4.638 4.320 -0.016 0.000 0.263 96 K C 0.053 176.860 176.600 0.345 0.000 0.975 96 K CA -0.732 55.691 56.287 0.227 0.000 0.895 96 K CB 0.545 33.137 32.500 0.154 0.000 1.060 96 K HN 0.267 nan 8.250 nan 0.000 0.448 97 H N 4.892 124.191 119.070 0.383 0.000 2.929 97 H HA 0.023 4.571 4.556 -0.014 0.000 0.317 97 H C -1.821 173.584 175.328 0.130 0.000 1.031 97 H CA -1.377 54.830 56.048 0.265 0.000 1.466 97 H CB 1.058 30.826 29.762 0.009 0.000 1.482 97 H HN 0.359 nan 8.280 nan 0.000 0.561 98 P HA 0.010 nan 4.420 nan 0.000 0.249 98 P C 0.526 177.774 177.300 -0.087 0.000 1.241 98 P CA 0.259 63.321 63.100 -0.064 0.000 0.781 98 P CB -0.258 31.277 31.700 -0.276 0.000 1.088 99 c N -0.730 118.002 118.600 0.220 0.000 2.906 99 c HA 0.251 4.812 4.570 -0.016 0.000 0.274 99 c C 1.095 175.215 174.090 0.050 0.000 1.257 99 c CA 0.087 56.466 56.329 0.084 0.000 1.695 99 c CB -0.941 41.642 42.510 0.122 0.000 1.958 99 c HN 0.190 nan 8.230 nan 0.000 0.619 100 D N 0.525 120.986 120.400 0.102 0.000 2.571 100 D HA 0.227 4.857 4.640 -0.016 0.000 0.239 100 D C 0.272 176.615 176.300 0.072 0.000 1.267 100 D CA 0.045 54.076 54.000 0.051 0.000 0.823 100 D CB 0.262 41.085 40.800 0.038 0.000 1.056 100 D HN 0.247 nan 8.370 nan 0.000 0.494 101 I N 1.872 122.494 120.570 0.086 0.000 2.575 101 I HA 0.127 4.288 4.170 -0.016 0.000 0.285 101 I C 1.222 177.402 176.117 0.105 0.000 1.085 101 I CA 0.167 61.531 61.300 0.105 0.000 1.403 101 I CB 0.650 38.740 38.000 0.151 0.000 1.409 101 I HN -0.086 nan 8.210 nan 0.000 0.557 102 T N 0.819 115.433 114.554 0.100 0.000 2.916 102 T HA 0.397 4.738 4.350 -0.016 0.000 0.292 102 T C 0.743 175.533 174.700 0.151 0.000 1.055 102 T CA -0.763 61.396 62.100 0.099 0.000 1.009 102 T CB 2.153 71.056 68.868 0.059 0.000 1.118 102 T HN 0.569 nan 8.240 nan 0.000 0.497 103 E N 0.359 120.641 120.200 0.137 0.000 2.160 103 E HA -0.173 4.168 4.350 -0.016 0.000 0.195 103 E C 1.615 178.295 176.600 0.133 0.000 0.991 103 E CA 1.398 57.891 56.400 0.156 0.000 0.810 103 E CB -0.039 29.713 29.700 0.086 0.000 0.742 103 E HN 0.747 nan 8.360 nan 0.000 0.466 104 E N 0.807 121.053 120.200 0.078 0.000 2.204 104 E HA -0.169 4.171 4.350 -0.016 0.000 0.195 104 E C 1.506 178.123 176.600 0.028 0.000 0.990 104 E CA 0.925 57.353 56.400 0.048 0.000 0.821 104 E CB -0.003 29.714 29.700 0.028 0.000 0.750 104 E HN 0.201 nan 8.360 nan 0.000 0.477 105 D N -0.344 120.062 120.400 0.010 0.000 2.144 105 D HA -0.159 4.472 4.640 -0.016 0.000 0.199 105 D C 1.053 177.251 176.300 -0.170 0.000 0.984 105 D CA 1.085 55.026 54.000 -0.099 0.000 0.834 105 D CB -0.113 40.592 40.800 -0.158 0.000 0.955 105 D HN 0.365 nan 8.370 nan 0.000 0.465 106 Y N 0.686 121.015 120.300 0.048 0.000 2.490 106 Y HA 0.005 4.545 4.550 -0.017 0.000 0.281 106 Y C 2.206 178.097 175.900 -0.016 0.000 1.174 106 Y CA -0.109 58.005 58.100 0.022 0.000 1.295 106 Y CB 0.357 38.832 38.460 0.024 0.000 1.062 106 Y HN -0.177 nan 8.280 nan 0.000 0.522 107 Q N 0.329 120.186 119.800 0.095 0.000 2.061 107 Q HA -0.135 4.195 4.340 -0.016 0.000 0.204 107 Q C -0.532 175.488 176.000 0.033 0.000 0.984 107 Q CA 1.521 57.355 55.803 0.052 0.000 0.846 107 Q CB -1.793 26.963 28.738 0.031 0.000 0.902 107 Q HN 0.370 nan 8.270 nan 0.000 0.421 108 P HA -0.153 nan 4.420 nan 0.000 0.215 108 P C 1.573 178.882 177.300 0.015 0.000 1.153 108 P CA 0.810 63.915 63.100 0.007 0.000 0.853 108 P CB -0.110 31.583 31.700 -0.012 0.000 0.788 109 L N -1.401 119.839 121.223 0.028 0.000 2.012 109 L HA -0.172 4.159 4.340 -0.016 0.000 0.210 109 L C 2.147 179.021 176.870 0.007 0.000 1.073 109 L CA 2.122 56.975 54.840 0.022 0.000 0.748 109 L CB -1.294 40.788 42.059 0.038 0.000 0.891 109 L HN -0.105 nan 8.230 nan 0.000 0.431 110 M N -0.426 119.182 119.600 0.014 0.000 2.106 110 M HA -0.269 4.202 4.480 -0.016 0.000 0.259 110 M C 2.301 178.599 176.300 -0.002 0.000 1.068 110 M CA 1.903 57.194 55.300 -0.015 0.000 1.100 110 M CB -1.261 31.332 32.600 -0.012 0.000 1.351 110 M HN 0.367 nan 8.290 nan 0.000 0.404 111 K N 0.668 121.074 120.400 0.010 0.000 2.002 111 K HA -0.108 4.203 4.320 -0.016 0.000 0.209 111 K C 2.012 178.628 176.600 0.027 0.000 1.048 111 K CA 1.168 57.465 56.287 0.016 0.000 0.930 111 K CB -0.141 32.369 32.500 0.016 0.000 0.714 111 K HN 0.264 nan 8.250 nan 0.000 0.438 112 L N -0.031 121.208 121.223 0.026 0.000 2.131 112 L HA -0.074 4.257 4.340 -0.016 0.000 0.210 112 L C 2.195 179.086 176.870 0.036 0.000 1.092 112 L CA 1.208 56.071 54.840 0.038 0.000 0.759 112 L CB -0.387 41.691 42.059 0.030 0.000 0.903 112 L HN 0.430 nan 8.230 nan 0.000 0.435 113 G N -1.032 107.774 108.800 0.010 0.000 3.233 113 G HA2 0.007 3.958 3.960 -0.016 0.000 0.227 113 G HA3 0.007 3.958 3.960 -0.016 0.000 0.227 113 G C 0.485 175.386 174.900 0.002 0.000 1.175 113 G CA -0.215 44.877 45.100 -0.013 0.000 0.781 113 G HN 0.131 nan 8.290 nan 0.000 0.542 114 T N 0.802 115.376 114.554 0.033 0.000 2.891 114 T HA 0.180 4.521 4.350 -0.016 0.000 0.296 114 T C -0.067 174.670 174.700 0.063 0.000 1.025 114 T CA 0.870 62.994 62.100 0.040 0.000 1.149 114 T CB 0.686 69.580 68.868 0.042 0.000 1.007 114 T HN 0.473 nan 8.240 nan 0.000 0.528 115 Q N 2.151 121.974 119.800 0.039 0.000 2.313 115 Q HA 0.259 4.589 4.340 -0.016 0.000 0.255 115 Q C -1.497 174.510 176.000 0.012 0.000 0.944 115 Q CA -0.562 55.264 55.803 0.039 0.000 0.881 115 Q CB 1.414 30.165 28.738 0.021 0.000 1.375 115 Q HN 0.578 nan 8.270 nan 0.000 0.422 116 T N 3.344 117.895 114.554 -0.005 0.000 2.727 116 T HA 0.404 4.745 4.350 -0.016 0.000 0.298 116 T C 0.035 174.678 174.700 -0.095 0.000 0.942 116 T CA -0.403 61.677 62.100 -0.034 0.000 0.997 116 T CB 0.484 69.337 68.868 -0.024 0.000 0.917 116 T HN 0.443 nan 8.240 nan 0.000 0.487 117 V N 2.267 122.091 119.914 -0.149 0.000 2.713 117 V HA 0.677 4.788 4.120 -0.016 0.000 0.307 117 V C -2.696 173.284 176.094 -0.190 0.000 1.052 117 V CA -2.983 59.106 62.300 -0.352 0.000 0.967 117 V CB 0.696 32.171 31.823 -0.581 0.000 1.019 117 V HN 0.462 nan 8.190 nan 0.000 0.459 118 P HA 0.152 nan 4.420 nan 0.000 0.262 118 P C 0.941 178.257 177.300 0.027 0.000 1.199 118 P CA 0.031 63.141 63.100 0.018 0.000 0.763 118 P CB 0.206 31.989 31.700 0.138 0.000 0.790 119 c N 1.155 119.754 118.600 -0.003 0.000 2.449 119 c HA -0.032 4.528 4.570 -0.016 0.000 0.283 119 c C 1.478 175.564 174.090 -0.006 0.000 1.453 119 c CA 0.295 56.603 56.329 -0.035 0.000 1.779 119 c CB -1.567 40.914 42.510 -0.048 0.000 1.779 119 c HN 0.558 nan 8.230 nan 0.000 0.546 120 N N 0.574 119.301 118.700 0.046 0.000 2.268 120 N HA 0.046 4.777 4.740 -0.016 0.000 0.204 120 N C 0.334 175.923 175.510 0.132 0.000 1.124 120 N CA 0.093 53.182 53.050 0.065 0.000 0.838 120 N CB -0.503 38.024 38.487 0.065 0.000 0.994 120 N HN 0.632 nan 8.380 nan 0.000 0.489 121 K N 0.629 121.137 120.400 0.180 0.000 3.084 121 K HA 0.381 4.692 4.320 -0.016 0.000 0.210 121 K C -0.595 176.204 176.600 0.332 0.000 1.137 121 K CA -0.222 56.232 56.287 0.278 0.000 1.010 121 K CB 0.896 33.613 32.500 0.362 0.000 0.806 121 K HN 0.094 nan 8.250 nan 0.000 0.460 122 I N 1.927 122.613 120.570 0.194 0.000 2.331 122 I HA 0.194 4.355 4.170 -0.016 0.000 0.292 122 I C -0.800 175.420 176.117 0.171 0.000 0.998 122 I CA -1.102 60.285 61.300 0.145 0.000 1.267 122 I CB 1.112 39.007 38.000 -0.175 0.000 1.386 122 I HN 0.020 nan 8.210 nan 0.000 0.476 123 L N 8.432 129.830 121.223 0.292 0.000 2.298 123 L HA 0.519 4.850 4.340 -0.016 0.000 0.284 123 L C -0.683 176.374 176.870 0.312 0.000 1.013 123 L CA -0.105 54.864 54.840 0.216 0.000 0.824 123 L CB 0.892 43.087 42.059 0.226 0.000 1.221 123 L HN 0.417 nan 8.230 nan 0.000 0.418 124 L N 4.957 126.259 121.223 0.133 0.000 2.416 124 L HA 0.636 4.967 4.340 -0.016 0.000 0.262 124 L C -0.609 176.271 176.870 0.016 0.000 1.093 124 L CA -0.634 54.252 54.840 0.076 0.000 0.801 124 L CB 1.286 43.341 42.059 -0.007 0.000 1.191 124 L HN 0.697 nan 8.230 nan 0.000 0.459 125 W N -0.038 121.160 121.300 -0.171 0.000 3.146 125 W HA 0.632 5.284 4.660 -0.015 0.000 0.319 125 W C -1.774 174.615 176.519 -0.216 0.000 1.258 125 W CA -0.869 56.343 57.345 -0.222 0.000 1.189 125 W CB 1.502 30.878 29.460 -0.140 0.000 1.412 125 W HN 0.416 nan 8.180 nan 0.000 0.567 126 S N 1.451 117.204 115.700 0.089 0.000 2.619 126 S HA 0.550 5.010 4.470 -0.016 0.000 0.280 126 S C 0.281 175.018 174.600 0.228 0.000 1.150 126 S CA -0.140 58.082 58.200 0.038 0.000 0.978 126 S CB 1.191 64.366 63.200 -0.042 0.000 1.041 126 S HN 0.642 nan 8.310 nan 0.000 0.485 127 R N 1.625 122.306 120.500 0.301 0.000 3.702 127 R HA -0.213 4.118 4.340 -0.016 0.000 0.318 127 R C 0.400 176.769 176.300 0.115 0.000 0.704 127 R CA 2.009 58.217 56.100 0.181 0.000 1.693 127 R CB -1.845 28.495 30.300 0.067 0.000 1.795 127 R HN 0.674 nan 8.270 nan 0.000 0.489 128 I N 2.187 122.821 120.570 0.108 0.000 3.184 128 I HA 0.108 4.269 4.170 -0.016 0.000 0.311 128 I C 1.552 177.492 176.117 -0.295 0.000 1.243 128 I CA 0.238 61.508 61.300 -0.049 0.000 1.393 128 I CB -0.099 37.893 38.000 -0.014 0.000 1.471 128 I HN 0.198 nan 8.210 nan 0.000 0.540 129 K N 0.909 120.970 120.400 -0.565 0.000 2.020 129 K HA -0.229 4.082 4.320 -0.016 0.000 0.212 129 K C 1.232 177.295 176.600 -0.894 0.000 1.050 129 K CA 2.232 57.753 56.287 -1.276 0.000 0.929 129 K CB 0.086 31.961 32.500 -1.042 0.000 0.714 129 K HN 0.448 nan 8.250 nan 0.000 0.443 130 D N 0.710 120.848 120.400 -0.437 0.000 2.117 130 D HA -0.155 4.476 4.640 -0.016 0.000 0.197 130 D C 1.834 178.059 176.300 -0.125 0.000 0.987 130 D CA 0.669 54.536 54.000 -0.221 0.000 0.829 130 D CB -0.088 40.648 40.800 -0.106 0.000 0.961 130 D HN 0.193 nan 8.370 nan 0.000 0.460 131 L N 0.268 121.428 121.223 -0.104 0.000 2.056 131 L HA -0.138 4.192 4.340 -0.016 0.000 0.207 131 L C 2.166 179.079 176.870 0.072 0.000 1.078 131 L CA 1.178 56.033 54.840 0.025 0.000 0.749 131 L CB -0.225 41.868 42.059 0.057 0.000 0.901 131 L HN -0.012 nan 8.230 nan 0.000 0.433 132 A N -0.881 121.883 122.820 -0.092 0.000 1.908 132 A HA -0.278 4.032 4.320 -0.016 0.000 0.218 132 A C 1.912 179.586 177.584 0.150 0.000 1.181 132 A CA 1.802 53.825 52.037 -0.023 0.000 0.627 132 A CB -0.970 17.853 19.000 -0.294 0.000 0.818 132 A HN 0.620 nan 8.150 nan 0.000 0.445 133 H N -1.198 117.838 119.070 -0.057 0.000 2.395 133 H HA -0.071 4.475 4.556 -0.016 0.000 0.299 133 H C 2.401 177.764 175.328 0.059 0.000 1.070 133 H CA 1.113 57.164 56.048 0.004 0.000 1.356 133 H CB 0.055 29.778 29.762 -0.064 0.000 1.401 133 H HN 0.602 nan 8.280 nan 0.000 0.524 134 Q N 0.170 120.078 119.800 0.180 0.000 2.135 134 Q HA -0.182 4.149 4.340 -0.016 0.000 0.204 134 Q C 1.936 178.017 176.000 0.135 0.000 0.981 134 Q CA 1.596 57.474 55.803 0.125 0.000 0.856 134 Q CB -0.143 28.655 28.738 0.100 0.000 0.902 134 Q HN 0.420 nan 8.270 nan 0.000 0.425 135 F N 1.342 121.341 119.950 0.082 0.000 2.051 135 F HA -0.241 4.277 4.527 -0.015 0.000 0.296 135 F C 2.463 178.298 175.800 0.058 0.000 1.122 135 F CA 1.891 59.944 58.000 0.088 0.000 1.201 135 F CB -0.507 38.626 39.000 0.221 0.000 0.978 135 F HN 0.081 nan 8.300 nan 0.000 0.472 136 T N -1.938 112.692 114.554 0.127 0.000 3.113 136 T HA -0.099 4.242 4.350 -0.016 0.000 0.263 136 T C 1.539 176.186 174.700 -0.088 0.000 1.143 136 T CA 1.060 63.134 62.100 -0.045 0.000 1.090 136 T CB -0.456 68.490 68.868 0.130 0.000 0.922 136 T HN 0.521 nan 8.240 nan 0.000 0.521 137 Q N -0.024 119.750 119.800 -0.043 0.000 2.311 137 Q HA 0.082 4.412 4.340 -0.016 0.000 0.203 137 Q C 2.001 177.932 176.000 -0.115 0.000 0.954 137 Q CA 0.769 56.543 55.803 -0.049 0.000 0.885 137 Q CB 0.119 28.854 28.738 -0.005 0.000 0.963 137 Q HN 0.492 nan 8.270 nan 0.000 0.471 138 V N -0.572 119.224 119.914 -0.197 0.000 2.602 138 V HA -0.062 4.049 4.120 -0.016 0.000 0.235 138 V C 0.793 176.696 176.094 -0.319 0.000 1.087 138 V CA 0.419 62.574 62.300 -0.241 0.000 1.117 138 V CB 0.110 31.775 31.823 -0.263 0.000 0.820 138 V HN 0.120 nan 8.190 nan 0.000 0.490 139 Q N 1.243 120.722 119.800 -0.535 0.000 2.815 139 Q HA 0.093 4.423 4.340 -0.016 0.000 0.235 139 Q C 1.182 176.962 176.000 -0.367 0.000 1.354 139 Q CA 0.170 55.663 55.803 -0.518 0.000 0.953 139 Q CB -0.010 28.178 28.738 -0.916 0.000 1.613 139 Q HN 0.182 nan 8.270 nan 0.000 0.572 140 R N 1.411 121.756 120.500 -0.258 0.000 2.341 140 R HA -0.108 4.223 4.340 -0.016 0.000 0.213 140 R C 0.470 176.591 176.300 -0.298 0.000 1.082 140 R CA 0.583 56.544 56.100 -0.231 0.000 1.017 140 R CB 0.189 30.402 30.300 -0.144 0.000 0.860 140 R HN 0.606 nan 8.270 nan 0.000 0.473 141 D N 0.208 120.459 120.400 -0.248 0.000 2.149 141 D HA 0.000 4.631 4.640 -0.016 0.000 0.201 141 D C 0.616 176.679 176.300 -0.394 0.000 0.972 141 D CA 0.881 54.766 54.000 -0.192 0.000 0.835 141 D CB 0.278 41.047 40.800 -0.052 0.000 0.966 141 D HN 0.111 nan 8.370 nan 0.000 0.476 142 M N -0.728 118.633 119.600 -0.398 0.000 2.573 142 M HA 0.378 4.849 4.480 -0.016 0.000 0.309 142 M C -0.934 175.065 176.300 -0.503 0.000 1.202 142 M CA -0.506 54.646 55.300 -0.247 0.000 0.975 142 M CB 1.755 34.464 32.600 0.182 0.000 1.600 142 M HN -0.296 nan 8.290 nan 0.000 0.479 143 F N -0.465 119.664 119.950 0.299 0.000 2.557 143 F HA 0.398 4.915 4.527 -0.016 0.000 0.316 143 F C 0.377 176.462 175.800 0.475 0.000 1.141 143 F CA -0.980 57.230 58.000 0.350 0.000 0.922 143 F CB 1.692 40.905 39.000 0.354 0.000 1.194 143 F HN 0.508 nan 8.300 nan 0.000 0.443 144 T N -0.494 114.408 114.554 0.580 0.000 2.881 144 T HA 0.298 4.639 4.350 -0.016 0.000 0.278 144 T C 0.956 175.818 174.700 0.271 0.000 0.982 144 T CA -0.719 61.726 62.100 0.576 0.000 0.989 144 T CB 1.194 70.433 68.868 0.618 0.000 1.058 144 T HN 0.571 nan 8.240 nan 0.000 0.529 145 L N 0.630 121.767 121.223 -0.143 0.000 2.081 145 L HA -0.034 4.297 4.340 -0.016 0.000 0.212 145 L C 2.150 179.009 176.870 -0.019 0.000 1.080 145 L CA 1.914 56.374 54.840 -0.634 0.000 0.754 145 L CB -1.158 40.653 42.059 -0.414 0.000 0.893 145 L HN 0.783 nan 8.230 nan 0.000 0.433 146 E N -0.577 119.783 120.200 0.267 0.000 2.482 146 E HA -0.085 4.256 4.350 -0.016 0.000 0.196 146 E C 1.345 178.096 176.600 0.250 0.000 1.047 146 E CA 0.670 57.246 56.400 0.294 0.000 0.869 146 E CB -0.194 29.690 29.700 0.307 0.000 0.836 146 E HN 0.541 nan 8.360 nan 0.000 0.520 147 D N 0.102 120.657 120.400 0.259 0.000 2.350 147 D HA -0.024 4.606 4.640 -0.016 0.000 0.213 147 D C 0.539 177.041 176.300 0.337 0.000 1.031 147 D CA 0.472 54.683 54.000 0.351 0.000 0.861 147 D CB 0.128 41.172 40.800 0.405 0.000 0.926 147 D HN 0.214 nan 8.370 nan 0.000 0.520 148 T N -1.123 113.528 114.554 0.162 0.000 2.882 148 T HA 0.167 4.507 4.350 -0.016 0.000 0.287 148 T C 1.388 175.889 174.700 -0.332 0.000 1.014 148 T CA -0.781 61.308 62.100 -0.017 0.000 1.049 148 T CB 1.942 70.778 68.868 -0.053 0.000 1.001 148 T HN -0.177 nan 8.240 nan 0.000 0.525 149 L N 2.036 122.824 121.223 -0.725 0.000 1.990 149 L HA -0.044 4.287 4.340 -0.016 0.000 0.213 149 L C 2.345 179.007 176.870 -0.348 0.000 1.072 149 L CA 1.717 55.944 54.840 -1.022 0.000 0.755 149 L CB -1.112 40.531 42.059 -0.692 0.000 0.889 149 L HN 0.843 nan 8.230 nan 0.000 0.432 150 L N -0.759 120.359 121.223 -0.175 0.000 2.046 150 L HA -0.142 4.188 4.340 -0.016 0.000 0.208 150 L C 2.549 179.487 176.870 0.115 0.000 1.077 150 L CA 1.358 56.184 54.840 -0.023 0.000 0.747 150 L CB -1.451 40.570 42.059 -0.064 0.000 0.896 150 L HN 0.503 nan 8.230 nan 0.000 0.432 151 G N -1.274 107.591 108.800 0.108 0.000 2.408 151 G HA2 -0.333 3.618 3.960 -0.016 0.000 0.217 151 G HA3 -0.333 3.618 3.960 -0.016 0.000 0.217 151 G C 1.504 176.633 174.900 0.381 0.000 1.150 151 G CA 0.614 45.914 45.100 0.333 0.000 0.776 151 G HN 0.350 nan 8.290 nan 0.000 0.542 152 Y N 1.074 121.432 120.300 0.097 0.000 2.181 152 Y HA -0.010 4.531 4.550 -0.015 0.000 0.288 152 Y C 2.586 178.555 175.900 0.113 0.000 1.146 152 Y CA 1.198 59.364 58.100 0.109 0.000 1.164 152 Y CB -0.112 38.380 38.460 0.052 0.000 0.982 152 Y HN 0.093 nan 8.280 nan 0.000 0.515 153 L N -0.557 120.800 121.223 0.223 0.000 2.012 153 L HA -0.234 4.097 4.340 -0.016 0.000 0.210 153 L C 2.558 179.482 176.870 0.089 0.000 1.073 153 L CA 1.497 56.418 54.840 0.134 0.000 0.748 153 L CB -0.826 41.317 42.059 0.140 0.000 0.891 153 L HN 0.349 nan 8.230 nan 0.000 0.431 154 A N -1.667 121.234 122.820 0.136 0.000 2.147 154 A HA -0.042 4.268 4.320 -0.016 0.000 0.211 154 A C 0.648 178.569 177.584 0.560 0.000 1.160 154 A CA -0.177 51.966 52.037 0.178 0.000 0.781 154 A CB -0.239 18.553 19.000 -0.346 0.000 0.842 154 A HN 0.278 nan 8.150 nan 0.000 0.475 155 D N 1.323 122.048 120.400 0.542 0.000 2.531 155 D HA 0.087 4.717 4.640 -0.016 0.000 0.239 155 D C -0.148 176.359 176.300 0.345 0.000 1.144 155 D CA 1.081 55.391 54.000 0.517 0.000 0.869 155 D CB 0.072 41.054 40.800 0.303 0.000 1.160 155 D HN 0.252 nan 8.370 nan 0.000 0.484 156 D N 1.249 121.844 120.400 0.325 0.000 3.079 156 D HA -0.198 4.432 4.640 -0.016 0.000 0.214 156 D C -0.162 176.291 176.300 0.256 0.000 1.145 156 D CA 0.662 54.793 54.000 0.219 0.000 0.958 156 D CB -1.236 39.647 40.800 0.139 0.000 1.117 156 D HN 0.394 nan 8.370 nan 0.000 0.416 157 L N -0.417 121.042 121.223 0.394 0.000 2.332 157 L HA 0.616 4.946 4.340 -0.016 0.000 0.269 157 L C 0.739 177.848 176.870 0.397 0.000 1.016 157 L CA -0.415 54.682 54.840 0.428 0.000 0.809 157 L CB 1.923 44.344 42.059 0.603 0.000 1.280 157 L HN -0.228 nan 8.230 nan 0.000 0.447 158 T N -0.005 114.681 114.554 0.220 0.000 2.893 158 T HA 0.633 4.973 4.350 -0.016 0.000 0.293 158 T C -1.500 173.065 174.700 -0.226 0.000 1.027 158 T CA -0.458 61.595 62.100 -0.077 0.000 0.988 158 T CB 1.481 70.298 68.868 -0.086 0.000 1.043 158 T HN 0.636 nan 8.240 nan 0.000 0.461 159 W N 0.966 121.912 121.300 -0.589 0.000 3.213 159 W HA 0.698 5.350 4.660 -0.013 0.000 0.318 159 W C -1.270 174.859 176.519 -0.649 0.000 1.248 159 W CA -1.234 55.567 57.345 -0.906 0.000 1.187 159 W CB 0.179 28.616 29.460 -1.704 0.000 1.403 159 W HN 0.999 nan 8.180 nan 0.000 0.556 160 c N 0.866 119.257 118.600 -0.348 0.000 3.312 160 c HA 1.002 5.562 4.570 -0.016 0.000 0.332 160 c C 0.293 174.508 174.090 0.209 0.000 1.340 160 c CA -0.049 56.184 56.329 -0.161 0.000 1.265 160 c CB 1.393 43.762 42.510 -0.235 0.000 1.563 160 c HN 1.510 nan 8.230 nan 0.000 0.471 161 G N -0.106 108.909 108.800 0.358 0.000 2.887 161 G HA2 0.766 4.717 3.960 -0.016 0.000 0.277 161 G HA3 0.766 4.717 3.960 -0.016 0.000 0.277 161 G C -1.372 173.630 174.900 0.171 0.000 1.346 161 G CA -0.553 44.713 45.100 0.276 0.000 1.058 161 G HN 0.943 nan 8.290 nan 0.000 0.535 162 E N -1.034 119.243 120.200 0.128 0.000 2.256 162 E HA 0.337 4.678 4.350 -0.016 0.000 0.267 162 E C -1.418 175.262 176.600 0.133 0.000 0.892 162 E CA -0.747 55.734 56.400 0.134 0.000 0.775 162 E CB 2.709 32.464 29.700 0.092 0.000 1.207 162 E HN 0.291 nan 8.360 nan 0.000 0.420 163 F N 3.052 123.013 119.950 0.019 0.000 2.571 163 F HA 0.024 4.546 4.527 -0.010 0.000 0.384 163 F C 0.773 176.598 175.800 0.041 0.000 1.058 163 F CA 0.353 58.381 58.000 0.047 0.000 1.200 163 F CB 0.004 39.058 39.000 0.089 0.000 1.077 163 F HN 0.610 nan 8.300 nan 0.000 0.558 164 D N 3.052 122.998 120.400 -0.756 0.000 2.945 164 D HA -0.236 4.395 4.640 -0.016 0.000 0.225 164 D C -0.376 175.738 176.300 -0.310 0.000 1.158 164 D CA 1.518 55.094 54.000 -0.707 0.000 0.805 164 D CB -1.179 38.943 40.800 -1.129 0.000 1.098 164 D HN 0.719 nan 8.370 nan 0.000 0.426 165 T N -2.111 112.334 114.554 -0.181 0.000 2.901 165 T HA 0.552 4.893 4.350 -0.016 0.000 0.293 165 T C 1.132 175.786 174.700 -0.078 0.000 1.084 165 T CA 0.169 62.210 62.100 -0.098 0.000 1.008 165 T CB 1.439 70.278 68.868 -0.048 0.000 1.170 165 T HN -0.021 nan 8.240 nan 0.000 0.509 166 S N 1.218 116.885 115.700 -0.056 0.000 2.603 166 S HA 0.194 4.655 4.470 -0.016 0.000 0.220 166 S C 0.504 175.091 174.600 -0.022 0.000 0.967 166 S CA -0.163 58.005 58.200 -0.053 0.000 0.920 166 S CB -0.155 63.021 63.200 -0.041 0.000 0.773 166 S HN 0.455 nan 8.310 nan 0.000 0.529 167 K N 1.800 122.203 120.400 0.005 0.000 2.218 167 K HA 0.382 4.693 4.320 -0.016 0.000 0.276 167 K C 0.024 176.651 176.600 0.046 0.000 1.022 167 K CA -0.357 55.959 56.287 0.047 0.000 0.946 167 K CB 0.886 33.421 32.500 0.059 0.000 1.000 167 K HN 0.302 nan 8.250 nan 0.000 0.468 168 I N 2.249 122.847 120.570 0.047 0.000 2.529 168 I HA -0.041 4.120 4.170 -0.016 0.000 0.284 168 I C 0.879 176.887 176.117 -0.183 0.000 1.082 168 I CA -0.344 60.914 61.300 -0.071 0.000 1.406 168 I CB 0.399 38.265 38.000 -0.223 0.000 1.405 168 I HN 0.391 nan 8.210 nan 0.000 0.548 169 N N 5.791 124.406 118.700 -0.141 0.000 2.469 169 N HA 0.107 4.837 4.740 -0.016 0.000 0.239 169 N C -0.109 175.320 175.510 -0.135 0.000 1.053 169 N CA 0.059 53.080 53.050 -0.048 0.000 0.937 169 N CB 0.368 38.904 38.487 0.082 0.000 1.163 169 N HN 0.384 nan 8.380 nan 0.000 0.509 170 Y N 1.296 121.653 120.300 0.096 0.000 2.466 170 Y HA 0.139 4.680 4.550 -0.015 0.000 0.272 170 Y C 1.890 177.831 175.900 0.067 0.000 1.169 170 Y CA 0.134 58.281 58.100 0.078 0.000 1.285 170 Y CB 0.626 39.132 38.460 0.077 0.000 1.078 170 Y HN 0.537 nan 8.280 nan 0.000 0.523 171 Q N -0.282 119.625 119.800 0.179 0.000 2.287 171 Q HA 0.103 4.434 4.340 -0.016 0.000 0.201 171 Q C 0.416 176.489 176.000 0.120 0.000 0.946 171 Q CA 0.882 56.765 55.803 0.133 0.000 0.868 171 Q CB 0.611 29.407 28.738 0.097 0.000 0.967 171 Q HN 0.323 nan 8.270 nan 0.000 0.516 172 S N -1.375 114.413 115.700 0.146 0.000 2.547 172 S HA 0.564 5.024 4.470 -0.016 0.000 0.270 172 S C -1.083 173.671 174.600 0.256 0.000 1.150 172 S CA -1.028 57.282 58.200 0.183 0.000 0.850 172 S CB 1.628 64.949 63.200 0.201 0.000 1.118 172 S HN 0.192 nan 8.310 nan 0.000 0.461 173 c N 1.662 120.341 118.600 0.132 0.000 2.889 173 c HA 0.768 5.329 4.570 -0.016 0.000 0.307 173 c C -2.706 171.241 174.090 -0.238 0.000 1.251 173 c CA -1.393 54.855 56.329 -0.136 0.000 1.593 173 c CB 1.599 43.975 42.510 -0.224 0.000 2.104 173 c HN 0.768 nan 8.230 nan 0.000 0.476 174 P HA 0.073 nan 4.420 nan 0.000 0.262 174 P C -0.892 176.310 177.300 -0.162 0.000 1.182 174 P CA 0.551 63.364 63.100 -0.478 0.000 0.761 174 P CB 0.289 31.551 31.700 -0.731 0.000 0.795 175 D N 2.029 122.420 120.400 -0.014 0.000 2.304 175 D HA 0.038 4.669 4.640 -0.016 0.000 0.250 175 D C 0.824 177.168 176.300 0.073 0.000 1.107 175 D CA -0.327 53.703 54.000 0.049 0.000 0.885 175 D CB 0.385 41.235 40.800 0.083 0.000 1.192 175 D HN 0.367 nan 8.370 nan 0.000 0.436 176 W N 4.718 125.977 121.300 -0.069 0.000 2.325 176 W HA -0.192 4.465 4.660 -0.005 0.000 0.299 176 W C 1.942 178.440 176.519 -0.035 0.000 1.215 176 W CA 1.254 58.564 57.345 -0.059 0.000 1.244 176 W CB 0.108 29.537 29.460 -0.051 0.000 1.140 176 W HN 0.479 nan 8.180 nan 0.000 0.523 177 R N 0.010 120.577 120.500 0.113 0.000 2.075 177 R HA 0.002 4.332 4.340 -0.016 0.000 0.220 177 R C 2.203 178.441 176.300 -0.102 0.000 1.118 177 R CA 1.220 57.267 56.100 -0.088 0.000 0.986 177 R CB -0.235 30.175 30.300 0.184 0.000 0.884 177 R HN 0.063 nan 8.270 nan 0.000 0.439 178 K N -0.291 120.107 120.400 -0.004 0.000 2.243 178 K HA -0.008 4.303 4.320 -0.016 0.000 0.201 178 K C 0.886 177.498 176.600 0.020 0.000 1.051 178 K CA 1.064 57.358 56.287 0.011 0.000 0.970 178 K CB 0.266 32.798 32.500 0.052 0.000 0.755 178 K HN 0.207 nan 8.250 nan 0.000 0.465 179 D N -0.436 119.975 120.400 0.020 0.000 2.844 179 D HA 0.067 4.698 4.640 -0.016 0.000 0.271 179 D C 0.656 176.934 176.300 -0.036 0.000 1.386 179 D CA 0.634 54.673 54.000 0.066 0.000 1.053 179 D CB 0.247 41.135 40.800 0.147 0.000 1.107 179 D HN 0.254 nan 8.370 nan 0.000 0.395 180 c N -0.288 118.236 118.600 -0.127 0.000 3.181 180 c HA 0.541 5.102 4.570 -0.016 0.000 0.362 180 c C 1.352 175.305 174.090 -0.228 0.000 1.125 180 c CA -0.435 55.787 56.329 -0.177 0.000 1.265 180 c CB 1.064 43.505 42.510 -0.115 0.000 1.632 180 c HN 0.328 nan 8.230 nan 0.000 0.525 181 S N 0.498 116.018 115.700 -0.301 0.000 2.470 181 S HA -0.029 4.431 4.470 -0.016 0.000 0.225 181 S C 0.520 175.127 174.600 0.011 0.000 1.006 181 S CA 0.783 58.828 58.200 -0.259 0.000 0.934 181 S CB -0.495 62.470 63.200 -0.391 0.000 0.778 181 S HN 0.810 nan 8.310 nan 0.000 0.517 182 N N 4.068 122.750 118.700 -0.030 0.000 3.259 182 N HA 0.184 4.915 4.740 -0.016 0.000 0.308 182 N C -0.566 174.954 175.510 0.017 0.000 1.334 182 N CA -0.054 53.010 53.050 0.025 0.000 1.202 182 N CB -0.282 38.214 38.487 0.015 0.000 1.485 182 N HN 0.745 nan 8.380 nan 0.000 0.549 183 N N -1.148 117.555 118.700 0.006 0.000 2.459 183 N HA 0.368 5.099 4.740 -0.016 0.000 0.288 183 N C -2.323 173.170 175.510 -0.028 0.000 1.186 183 N CA -1.461 51.544 53.050 -0.075 0.000 0.917 183 N CB 1.961 40.334 38.487 -0.190 0.000 1.219 183 N HN -0.247 nan 8.380 nan 0.000 0.525 184 P HA -0.135 nan 4.420 nan 0.000 0.216 184 P C 1.600 178.817 177.300 -0.138 0.000 1.153 184 P CA 0.943 64.046 63.100 0.005 0.000 0.858 184 P CB 0.265 31.830 31.700 -0.225 0.000 0.789 185 V N -0.740 118.814 119.914 -0.601 0.000 2.323 185 V HA -0.171 3.940 4.120 -0.016 0.000 0.244 185 V C 2.363 178.424 176.094 -0.054 0.000 1.041 185 V CA 2.194 64.069 62.300 -0.708 0.000 1.025 185 V CB -1.304 30.054 31.823 -0.776 0.000 0.656 185 V HN 0.132 nan 8.190 nan 0.000 0.451 186 S N -0.012 115.697 115.700 0.015 0.000 2.368 186 S HA -0.160 4.301 4.470 -0.016 0.000 0.225 186 S C 2.021 176.716 174.600 0.159 0.000 1.030 186 S CA 1.493 59.782 58.200 0.147 0.000 0.999 186 S CB -0.189 63.149 63.200 0.229 0.000 0.844 186 S HN 0.371 nan 8.310 nan 0.000 0.459 187 V N 1.468 121.474 119.914 0.153 0.000 2.343 187 V HA -0.164 3.947 4.120 -0.016 0.000 0.247 187 V C 1.863 177.963 176.094 0.011 0.000 1.051 187 V CA 1.841 64.236 62.300 0.158 0.000 1.036 187 V CB -0.784 31.207 31.823 0.281 0.000 0.654 187 V HN 0.514 nan 8.190 nan 0.000 0.451 188 F N -0.012 119.759 119.950 -0.298 0.000 2.069 188 F HA -0.243 4.274 4.527 -0.017 0.000 0.298 188 F C 2.046 177.561 175.800 -0.475 0.000 1.113 188 F CA 1.944 59.474 58.000 -0.783 0.000 1.214 188 F CB -0.433 38.130 39.000 -0.728 0.000 0.978 188 F HN 0.159 nan 8.300 nan 0.000 0.474 189 W N 0.819 122.103 121.300 -0.026 0.000 2.388 189 W HA -0.089 4.561 4.660 -0.017 0.000 0.294 189 W C 2.651 179.051 176.519 -0.199 0.000 1.212 189 W CA 1.329 58.597 57.345 -0.128 0.000 1.271 189 W CB -0.481 28.992 29.460 0.021 0.000 1.126 189 W HN -0.059 nan 8.180 nan 0.000 0.535 190 K N -0.074 120.367 120.400 0.068 0.000 2.063 190 K HA -0.181 4.130 4.320 -0.016 0.000 0.208 190 K C 1.823 178.389 176.600 -0.057 0.000 1.048 190 K CA 2.128 58.425 56.287 0.016 0.000 0.928 190 K CB -0.343 32.183 32.500 0.044 0.000 0.713 190 K HN -0.006 nan 8.250 nan 0.000 0.442 191 T N 0.682 115.146 114.554 -0.150 0.000 2.737 191 T HA -0.120 4.221 4.350 -0.016 0.000 0.265 191 T C 1.867 176.431 174.700 -0.226 0.000 1.038 191 T CA 1.560 63.557 62.100 -0.172 0.000 1.144 191 T CB -0.294 68.457 68.868 -0.196 0.000 0.866 191 T HN 0.280 nan 8.240 nan 0.000 0.434 192 V N 0.477 120.134 119.914 -0.429 0.000 2.515 192 V HA -0.078 4.032 4.120 -0.016 0.000 0.250 192 V C 2.314 178.346 176.094 -0.102 0.000 1.058 192 V CA 1.754 63.830 62.300 -0.374 0.000 1.064 192 V CB -1.123 30.270 31.823 -0.717 0.000 0.675 192 V HN 0.330 nan 8.190 nan 0.000 0.461 193 S N 0.321 116.005 115.700 -0.026 0.000 2.387 193 S HA -0.089 4.372 4.470 -0.016 0.000 0.226 193 S C 2.041 176.703 174.600 0.103 0.000 1.026 193 S CA 1.665 59.915 58.200 0.084 0.000 0.972 193 S CB -0.451 62.789 63.200 0.067 0.000 0.814 193 S HN 0.732 nan 8.310 nan 0.000 0.477 194 R N 1.491 122.016 120.500 0.041 0.000 2.062 194 R HA 0.004 4.335 4.340 -0.016 0.000 0.231 194 R C 2.371 178.703 176.300 0.052 0.000 1.136 194 R CA 1.159 57.282 56.100 0.038 0.000 0.948 194 R CB -0.164 30.143 30.300 0.012 0.000 0.845 194 R HN 0.261 nan 8.270 nan 0.000 0.430 195 R N -0.521 120.002 120.500 0.039 0.000 2.091 195 R HA -0.180 4.151 4.340 -0.016 0.000 0.238 195 R C 2.241 178.614 176.300 0.121 0.000 1.136 195 R CA 1.776 57.906 56.100 0.049 0.000 0.959 195 R CB -0.532 29.777 30.300 0.014 0.000 0.856 195 R HN 0.225 nan 8.270 nan 0.000 0.437 196 F N 1.273 121.212 119.950 -0.018 0.000 2.102 196 F HA -0.165 4.352 4.527 -0.016 0.000 0.298 196 F C 2.355 178.169 175.800 0.023 0.000 1.105 196 F CA 1.322 59.330 58.000 0.012 0.000 1.239 196 F CB -0.560 38.464 39.000 0.041 0.000 0.991 196 F HN -0.000 nan 8.300 nan 0.000 0.474 197 A N -0.208 122.669 122.820 0.094 0.000 1.902 197 A HA -0.200 4.111 4.320 -0.016 0.000 0.217 197 A C 2.120 179.673 177.584 -0.053 0.000 1.181 197 A CA 1.742 53.772 52.037 -0.013 0.000 0.623 197 A CB -0.904 18.124 19.000 0.046 0.000 0.818 197 A HN 0.512 nan 8.150 nan 0.000 0.443 198 E N -0.372 119.818 120.200 -0.018 0.000 2.209 198 E HA -0.146 4.195 4.350 -0.016 0.000 0.196 198 E C 2.118 178.690 176.600 -0.048 0.000 0.993 198 E CA 0.908 57.294 56.400 -0.025 0.000 0.819 198 E CB -0.231 29.467 29.700 -0.005 0.000 0.745 198 E HN 0.652 nan 8.360 nan 0.000 0.477 199 A N 1.324 124.099 122.820 -0.074 0.000 2.016 199 A HA 0.209 4.520 4.320 -0.016 0.000 0.217 199 A C 1.386 178.894 177.584 -0.127 0.000 1.162 199 A CA 0.578 52.559 52.037 -0.093 0.000 0.662 199 A CB -0.134 18.809 19.000 -0.095 0.000 0.812 199 A HN 0.236 nan 8.150 nan 0.000 0.450 200 A N -0.569 122.144 122.820 -0.178 0.000 2.520 200 A HA 0.403 4.714 4.320 -0.016 0.000 0.235 200 A C 0.521 178.048 177.584 -0.094 0.000 1.065 200 A CA 0.468 52.404 52.037 -0.167 0.000 0.764 200 A CB -0.683 18.205 19.000 -0.187 0.000 1.002 200 A HN 1.588 nan 8.150 nan 0.000 0.502 201 c N 0.175 118.731 118.600 -0.073 0.000 3.291 201 c HA 0.852 5.412 4.570 -0.016 0.000 0.316 201 c C 0.047 174.114 174.090 -0.038 0.000 1.391 201 c CA 0.146 56.447 56.329 -0.047 0.000 1.394 201 c CB 0.442 42.933 42.510 -0.032 0.000 1.744 201 c HN 1.167 nan 8.230 nan 0.000 0.461 202 D N -0.239 120.143 120.400 -0.030 0.000 3.955 202 D HA -0.203 4.428 4.640 -0.016 0.000 0.142 202 D C -0.431 175.835 176.300 -0.056 0.000 0.877 202 D CA 2.142 56.126 54.000 -0.026 0.000 1.100 202 D CB -0.973 39.826 40.800 -0.002 0.000 0.533 202 D HN 0.917 nan 8.370 nan 0.000 0.546 203 V N 1.014 120.886 119.914 -0.070 0.000 2.383 203 V HA 0.482 4.592 4.120 -0.016 0.000 0.275 203 V C 0.034 175.981 176.094 -0.244 0.000 1.036 203 V CA -0.590 61.603 62.300 -0.178 0.000 0.889 203 V CB 1.353 33.057 31.823 -0.198 0.000 0.985 203 V HN 0.318 nan 8.190 nan 0.000 0.459 204 V N 5.056 124.803 119.914 -0.279 0.000 2.394 204 V HA 0.414 4.524 4.120 -0.016 0.000 0.282 204 V C -0.319 175.517 176.094 -0.431 0.000 1.031 204 V CA -0.677 61.478 62.300 -0.242 0.000 0.881 204 V CB 1.175 32.923 31.823 -0.125 0.000 0.982 204 V HN 0.898 nan 8.190 nan 0.000 0.451 205 H N 2.144 121.057 119.070 -0.262 0.000 2.463 205 H HA 0.712 5.259 4.556 -0.016 0.000 0.332 205 H C -0.438 174.614 175.328 -0.461 0.000 1.127 205 H CA -0.445 55.285 56.048 -0.530 0.000 1.238 205 H CB 1.993 31.195 29.762 -0.934 0.000 1.478 205 H HN 0.489 nan 8.280 nan 0.000 0.499 206 V N 4.492 124.166 119.914 -0.401 0.000 2.577 206 V HA 0.317 4.427 4.120 -0.016 0.000 0.303 206 V C -0.762 175.131 176.094 -0.335 0.000 1.042 206 V CA -0.751 61.325 62.300 -0.374 0.000 0.872 206 V CB 1.453 32.962 31.823 -0.523 0.000 0.998 206 V HN 0.778 nan 8.190 nan 0.000 0.423 207 M N 6.864 126.337 119.600 -0.212 0.000 2.144 207 M HA 0.539 5.009 4.480 -0.016 0.000 0.356 207 M C -1.287 174.980 176.300 -0.056 0.000 1.217 207 M CA -0.217 55.041 55.300 -0.070 0.000 1.087 207 M CB 0.903 33.511 32.600 0.013 0.000 1.609 207 M HN 0.577 nan 8.290 nan 0.000 0.467 208 L N 2.887 124.091 121.223 -0.031 0.000 2.346 208 L HA 0.419 4.750 4.340 -0.016 0.000 0.274 208 L C -0.538 176.329 176.870 -0.004 0.000 1.007 208 L CA -0.948 53.885 54.840 -0.011 0.000 0.818 208 L CB 1.899 43.969 42.059 0.019 0.000 1.284 208 L HN 0.519 nan 8.230 nan 0.000 0.424 209 D N 1.393 121.797 120.400 0.006 0.000 2.339 209 D HA 0.202 4.833 4.640 -0.016 0.000 0.241 209 D C 0.913 177.192 176.300 -0.035 0.000 1.183 209 D CA -0.101 53.892 54.000 -0.012 0.000 0.859 209 D CB 1.696 42.498 40.800 0.003 0.000 1.067 209 D HN 0.622 nan 8.370 nan 0.000 0.484 210 G N 1.993 110.743 108.800 -0.083 0.000 3.088 210 G HA2 -0.067 3.884 3.960 -0.016 0.000 0.212 210 G HA3 -0.067 3.884 3.960 -0.016 0.000 0.212 210 G C 1.060 175.888 174.900 -0.121 0.000 1.173 210 G CA 0.362 45.377 45.100 -0.141 0.000 0.779 210 G HN 0.476 nan 8.290 nan 0.000 0.540 211 S N -0.410 115.251 115.700 -0.066 0.000 2.556 211 S HA 0.305 4.765 4.470 -0.016 0.000 0.216 211 S C 0.977 175.564 174.600 -0.021 0.000 0.970 211 S CA -0.569 57.609 58.200 -0.036 0.000 0.912 211 S CB 0.511 63.701 63.200 -0.016 0.000 0.790 211 S HN 0.062 nan 8.310 nan 0.000 0.504 212 R N 1.601 122.089 120.500 -0.021 0.000 2.641 212 R HA 0.366 4.697 4.340 -0.016 0.000 0.269 212 R C 0.808 177.102 176.300 -0.010 0.000 1.074 212 R CA -0.128 55.965 56.100 -0.012 0.000 1.133 212 R CB 0.112 30.408 30.300 -0.008 0.000 1.029 212 R HN 0.215 nan 8.270 nan 0.000 0.488 213 S N 0.785 116.481 115.700 -0.007 0.000 2.558 213 S HA 0.061 4.522 4.470 -0.016 0.000 0.217 213 S C 0.300 174.899 174.600 -0.002 0.000 0.975 213 S CA 0.680 58.879 58.200 -0.003 0.000 0.912 213 S CB 0.243 63.442 63.200 -0.002 0.000 0.776 213 S HN 0.263 nan 8.310 nan 0.000 0.526 214 K N 1.366 121.762 120.400 -0.007 0.000 2.679 214 K HA 0.370 4.681 4.320 -0.016 0.000 0.188 214 K C 0.305 176.909 176.600 0.006 0.000 1.055 214 K CA -0.100 56.181 56.287 -0.009 0.000 1.006 214 K CB 0.498 32.971 32.500 -0.045 0.000 1.317 214 K HN 0.168 nan 8.250 nan 0.000 0.584 215 I N 0.910 121.504 120.570 0.040 0.000 2.151 215 I HA -0.237 3.924 4.170 -0.016 0.000 0.243 215 I C 0.904 177.111 176.117 0.150 0.000 1.080 215 I CA 1.548 62.887 61.300 0.065 0.000 1.339 215 I CB -0.038 37.996 38.000 0.056 0.000 1.039 215 I HN 0.313 nan 8.210 nan 0.000 0.409 216 F N 1.542 121.512 119.950 0.034 0.000 2.443 216 F HA 0.414 4.933 4.527 -0.015 0.000 0.335 216 F C -0.549 175.278 175.800 0.045 0.000 1.104 216 F CA -1.107 56.937 58.000 0.073 0.000 1.013 216 F CB 0.913 39.963 39.000 0.083 0.000 1.136 216 F HN -0.167 nan 8.300 nan 0.000 0.470 217 D N 5.679 125.598 120.400 -0.802 0.000 2.469 217 D HA 0.145 4.775 4.640 -0.016 0.000 0.251 217 D C 0.538 176.242 176.300 -0.993 0.000 1.173 217 D CA -0.347 53.251 54.000 -0.671 0.000 0.882 217 D CB 1.496 42.112 40.800 -0.306 0.000 1.129 217 D HN 0.734 nan 8.370 nan 0.000 0.549 218 K N 2.498 122.356 120.400 -0.904 0.000 2.281 218 K HA -0.119 4.191 4.320 -0.016 0.000 0.203 218 K C -0.054 176.390 176.600 -0.261 0.000 1.046 218 K CA 1.049 57.023 56.287 -0.523 0.000 0.938 218 K CB 0.340 32.750 32.500 -0.150 0.000 0.737 218 K HN 0.406 nan 8.250 nan 0.000 0.458 219 D N 0.515 120.772 120.400 -0.238 0.000 2.360 219 D HA -0.024 4.606 4.640 -0.016 0.000 0.210 219 D C 0.717 176.910 176.300 -0.178 0.000 1.047 219 D CA 0.146 54.061 54.000 -0.143 0.000 0.854 219 D CB 0.371 41.120 40.800 -0.084 0.000 0.936 219 D HN 0.222 nan 8.370 nan 0.000 0.514 220 S N -0.377 115.190 115.700 -0.220 0.000 2.596 220 S HA 0.050 4.511 4.470 -0.016 0.000 0.260 220 S C 1.561 176.058 174.600 -0.172 0.000 1.336 220 S CA -0.163 57.915 58.200 -0.203 0.000 0.993 220 S CB 1.183 64.288 63.200 -0.159 0.000 0.923 220 S HN -0.060 nan 8.310 nan 0.000 0.567 221 T N 0.844 115.288 114.554 -0.184 0.000 2.720 221 T HA -0.111 4.230 4.350 -0.016 0.000 0.268 221 T C 1.227 175.889 174.700 -0.065 0.000 1.037 221 T CA 1.901 63.917 62.100 -0.140 0.000 1.144 221 T CB -0.664 68.095 68.868 -0.183 0.000 0.864 221 T HN 0.627 nan 8.240 nan 0.000 0.444 222 F N 1.959 121.800 119.950 -0.181 0.000 2.134 222 F HA 0.080 4.598 4.527 -0.015 0.000 0.299 222 F C 2.335 178.139 175.800 0.006 0.000 1.097 222 F CA 1.333 59.272 58.000 -0.101 0.000 1.264 222 F CB -0.856 38.079 39.000 -0.109 0.000 1.001 222 F HN 0.137 nan 8.300 nan 0.000 0.479 223 G N -0.882 107.757 108.800 -0.269 0.000 2.403 223 G HA2 -0.179 3.772 3.960 -0.016 0.000 0.216 223 G HA3 -0.179 3.772 3.960 -0.016 0.000 0.216 223 G C 1.650 176.489 174.900 -0.102 0.000 1.154 223 G CA 0.959 45.891 45.100 -0.279 0.000 0.784 223 G HN 0.526 nan 8.290 nan 0.000 0.538 224 S N -0.844 114.813 115.700 -0.071 0.000 2.475 224 S HA 0.156 4.617 4.470 -0.016 0.000 0.224 224 S C 1.993 176.619 174.600 0.044 0.000 1.042 224 S CA 0.897 59.108 58.200 0.018 0.000 0.935 224 S CB 0.352 63.534 63.200 -0.030 0.000 0.801 224 S HN 0.055 nan 8.310 nan 0.000 0.509 225 V N 1.237 121.146 119.914 -0.007 0.000 2.788 225 V HA 0.146 4.257 4.120 -0.016 0.000 0.241 225 V C 2.548 178.643 176.094 0.002 0.000 1.083 225 V CA 0.905 63.209 62.300 0.006 0.000 1.103 225 V CB -0.382 31.439 31.823 -0.003 0.000 0.800 225 V HN 0.393 nan 8.190 nan 0.000 0.476 226 Q N -0.553 119.215 119.800 -0.053 0.000 2.134 226 Q HA -0.022 4.309 4.340 -0.016 0.000 0.195 226 Q C 2.333 178.253 176.000 -0.134 0.000 0.958 226 Q CA 1.204 56.983 55.803 -0.040 0.000 0.840 226 Q CB -0.153 28.632 28.738 0.079 0.000 0.918 226 Q HN 0.421 nan 8.270 nan 0.000 0.467 227 V N 1.412 121.104 119.914 -0.369 0.000 2.332 227 V HA -0.262 3.849 4.120 -0.016 0.000 0.248 227 V C 1.778 177.657 176.094 -0.358 0.000 1.055 227 V CA 1.845 63.874 62.300 -0.452 0.000 1.038 227 V CB -0.420 30.974 31.823 -0.715 0.000 0.651 227 V HN 0.459 nan 8.190 nan 0.000 0.450 228 H N -0.408 118.587 119.070 -0.125 0.000 2.555 228 H HA 0.109 4.656 4.556 -0.014 0.000 0.269 228 H C 1.384 176.678 175.328 -0.057 0.000 0.988 228 H CA 0.850 56.850 56.048 -0.079 0.000 1.178 228 H CB 0.048 29.770 29.762 -0.068 0.000 1.373 228 H HN 0.499 nan 8.280 nan 0.000 0.588 229 N N 0.476 119.188 118.700 0.021 0.000 2.205 229 N HA 0.075 4.806 4.740 -0.016 0.000 0.201 229 N C 0.076 175.577 175.510 -0.015 0.000 1.128 229 N CA -0.019 53.036 53.050 0.010 0.000 0.867 229 N CB 1.223 39.719 38.487 0.016 0.000 0.996 229 N HN 0.205 nan 8.380 nan 0.000 0.503 230 L N 2.104 123.305 121.223 -0.037 0.000 2.410 230 L HA 0.087 4.418 4.340 -0.016 0.000 0.273 230 L C 0.392 177.242 176.870 -0.034 0.000 1.152 230 L CA 0.030 54.845 54.840 -0.041 0.000 0.855 230 L CB 0.518 42.545 42.059 -0.052 0.000 1.129 230 L HN -0.150 nan 8.230 nan 0.000 0.463 231 Q N 4.988 124.769 119.800 -0.031 0.000 2.360 231 Q HA 0.210 4.540 4.340 -0.016 0.000 0.254 231 Q C -1.753 174.232 176.000 -0.025 0.000 0.975 231 Q CA -1.954 53.835 55.803 -0.024 0.000 0.912 231 Q CB 1.322 30.046 28.738 -0.022 0.000 1.212 231 Q HN 0.348 nan 8.270 nan 0.000 0.452 232 P HA -0.216 nan 4.420 nan 0.000 0.217 232 P C 0.405 177.695 177.300 -0.016 0.000 1.148 232 P CA 1.449 64.538 63.100 -0.019 0.000 0.834 232 P CB 0.464 32.155 31.700 -0.015 0.000 0.783 233 E N -0.715 119.476 120.200 -0.015 0.000 2.274 233 E HA -0.084 4.257 4.350 -0.016 0.000 0.194 233 E C 1.641 178.233 176.600 -0.015 0.000 0.996 233 E CA 1.029 57.421 56.400 -0.013 0.000 0.840 233 E CB -0.380 29.313 29.700 -0.011 0.000 0.772 233 E HN 0.361 nan 8.360 nan 0.000 0.491 234 K N -0.186 120.203 120.400 -0.019 0.000 2.286 234 K HA 0.207 4.517 4.320 -0.016 0.000 0.203 234 K C 0.074 176.657 176.600 -0.027 0.000 1.078 234 K CA 0.144 56.417 56.287 -0.023 0.000 0.957 234 K CB 0.750 33.233 32.500 -0.028 0.000 1.018 234 K HN -0.132 nan 8.250 nan 0.000 0.484 235 V N 3.521 123.416 119.914 -0.032 0.000 2.406 235 V HA 0.061 4.171 4.120 -0.016 0.000 0.272 235 V C 0.827 176.901 176.094 -0.033 0.000 1.043 235 V CA -0.068 62.209 62.300 -0.039 0.000 0.915 235 V CB 1.242 33.037 31.823 -0.046 0.000 0.988 235 V HN 0.284 nan 8.190 nan 0.000 0.466 236 Q N 2.438 122.217 119.800 -0.035 0.000 2.204 236 Q HA 0.122 4.452 4.340 -0.016 0.000 0.198 236 Q C 0.041 176.020 176.000 -0.035 0.000 0.946 236 Q CA 0.768 56.554 55.803 -0.029 0.000 0.859 236 Q CB 0.423 29.147 28.738 -0.023 0.000 0.946 236 Q HN 0.763 nan 8.270 nan 0.000 0.474 237 T N 0.810 115.329 114.554 -0.059 0.000 2.993 237 T HA 0.422 4.763 4.350 -0.016 0.000 0.312 237 T C -1.619 173.012 174.700 -0.116 0.000 1.115 237 T CA -0.653 61.401 62.100 -0.077 0.000 1.027 237 T CB 2.044 70.854 68.868 -0.096 0.000 1.116 237 T HN -0.015 nan 8.240 nan 0.000 0.464 238 L N 2.670 123.847 121.223 -0.076 0.000 2.282 238 L HA 0.656 4.986 4.340 -0.016 0.000 0.288 238 L C -0.138 176.598 176.870 -0.223 0.000 1.033 238 L CA -0.188 54.597 54.840 -0.093 0.000 0.807 238 L CB 1.062 43.167 42.059 0.077 0.000 1.209 238 L HN 0.737 nan 8.230 nan 0.000 0.423 239 E N 4.269 124.268 120.200 -0.335 0.000 2.185 239 E HA 0.675 5.016 4.350 -0.016 0.000 0.261 239 E C -1.364 175.042 176.600 -0.324 0.000 0.879 239 E CA -0.821 55.361 56.400 -0.364 0.000 0.756 239 E CB 1.432 30.973 29.700 -0.266 0.000 1.152 239 E HN 0.815 nan 8.360 nan 0.000 0.416 240 A N 4.592 127.231 122.820 -0.303 0.000 2.309 240 A HA 0.445 4.756 4.320 -0.016 0.000 0.298 240 A C -1.347 176.282 177.584 0.075 0.000 1.165 240 A CA -0.563 51.398 52.037 -0.127 0.000 0.821 240 A CB 0.414 19.435 19.000 0.035 0.000 1.102 240 A HN 0.593 nan 8.150 nan 0.000 0.500 241 W N 2.722 123.942 121.300 -0.135 0.000 2.296 241 W HA 0.478 5.129 4.660 -0.015 0.000 0.316 241 W C -0.854 175.552 176.519 -0.189 0.000 1.022 241 W CA -1.126 56.102 57.345 -0.194 0.000 1.324 241 W CB 1.182 30.478 29.460 -0.273 0.000 1.227 241 W HN 0.338 nan 8.180 nan 0.000 0.409 242 V N 6.582 126.509 119.914 0.022 0.000 2.334 242 V HA 0.213 4.324 4.120 -0.016 0.000 0.267 242 V C 0.419 176.445 176.094 -0.113 0.000 1.040 242 V CA -0.706 61.561 62.300 -0.054 0.000 0.866 242 V CB 0.496 32.274 31.823 -0.076 0.000 1.019 242 V HN 0.134 nan 8.190 nan 0.000 0.468 243 I N 4.893 125.404 120.570 -0.099 0.000 2.379 243 I HA 0.237 4.398 4.170 -0.016 0.000 0.290 243 I C 0.848 176.914 176.117 -0.085 0.000 1.063 243 I CA -0.038 61.211 61.300 -0.085 0.000 1.351 243 I CB -0.212 37.754 38.000 -0.056 0.000 1.410 243 I HN 0.558 nan 8.210 nan 0.000 0.505 244 H N 4.714 123.701 119.070 -0.137 0.000 2.732 244 H HA 0.281 4.828 4.556 -0.015 0.000 0.351 244 H C 0.791 176.105 175.328 -0.024 0.000 1.090 244 H CA 0.184 56.184 56.048 -0.079 0.000 1.431 244 H CB 1.399 31.117 29.762 -0.073 0.000 1.447 244 H HN 0.838 nan 8.280 nan 0.000 0.582 245 G N 2.038 110.882 108.800 0.073 0.000 5.129 245 G HA2 0.180 4.130 3.960 -0.016 0.000 0.253 245 G HA3 0.180 4.130 3.960 -0.016 0.000 0.253 245 G C 0.619 175.550 174.900 0.052 0.000 0.912 245 G CA 0.235 45.367 45.100 0.053 0.000 0.729 245 G HN 0.778 nan 8.290 nan 0.000 0.373 246 G N 0.484 109.333 108.800 0.081 0.000 2.666 246 G HA2 0.464 4.415 3.960 -0.016 0.000 0.207 246 G HA3 0.464 4.415 3.960 -0.016 0.000 0.207 246 G C 0.684 175.626 174.900 0.071 0.000 1.481 246 G CA -0.380 44.763 45.100 0.072 0.000 1.071 246 G HN 0.350 nan 8.290 nan 0.000 0.572 247 R N -0.526 120.014 120.500 0.066 0.000 2.847 247 R HA 0.220 4.551 4.340 -0.016 0.000 0.157 247 R C 2.146 178.483 176.300 0.063 0.000 0.803 247 R CA 0.833 56.965 56.100 0.054 0.000 1.442 247 R CB -0.600 29.725 30.300 0.042 0.000 0.748 247 R HN 0.620 nan 8.270 nan 0.000 0.554 248 E N 0.019 120.246 120.200 0.045 0.000 2.012 248 E HA -0.020 4.321 4.350 -0.016 0.000 0.192 248 E C -0.142 176.482 176.600 0.039 0.000 0.977 248 E CA 0.829 57.251 56.400 0.037 0.000 0.832 248 E CB -0.264 29.445 29.700 0.015 0.000 0.790 248 E HN 0.479 nan 8.360 nan 0.000 0.466 249 D N 0.529 120.940 120.400 0.018 0.000 2.378 249 D HA 0.187 4.817 4.640 -0.016 0.000 0.238 249 D C -0.429 175.914 176.300 0.072 0.000 1.180 249 D CA 0.599 54.602 54.000 0.004 0.000 0.895 249 D CB 1.252 42.045 40.800 -0.011 0.000 1.192 249 D HN -0.091 nan 8.370 nan 0.000 0.438 250 S N -0.874 114.880 115.700 0.091 0.000 2.595 250 S HA 0.364 4.825 4.470 -0.016 0.000 0.270 250 S C -0.703 174.058 174.600 0.268 0.000 1.145 250 S CA -0.958 57.378 58.200 0.227 0.000 0.825 250 S CB 1.393 64.858 63.200 0.442 0.000 1.107 250 S HN 0.332 nan 8.310 nan 0.000 0.461 251 R N 0.665 121.334 120.500 0.281 0.000 2.649 251 R HA 0.415 4.746 4.340 -0.016 0.000 0.270 251 R C -0.588 175.913 176.300 0.335 0.000 1.105 251 R CA -0.777 55.463 56.100 0.233 0.000 1.193 251 R CB 0.236 30.623 30.300 0.144 0.000 1.120 251 R HN 0.467 nan 8.270 nan 0.000 0.561 252 D N 1.331 121.869 120.400 0.230 0.000 2.367 252 D HA 0.012 4.643 4.640 -0.016 0.000 0.255 252 D C 0.504 176.879 176.300 0.126 0.000 1.300 252 D CA 0.120 54.244 54.000 0.208 0.000 0.959 252 D CB 0.346 41.235 40.800 0.149 0.000 1.064 252 D HN 0.457 nan 8.370 nan 0.000 0.509 253 L N 2.592 123.866 121.223 0.085 0.000 2.551 253 L HA -0.069 4.262 4.340 -0.016 0.000 0.228 253 L C 2.154 179.033 176.870 0.016 0.000 1.153 253 L CA 0.030 54.857 54.840 -0.022 0.000 0.851 253 L CB -0.083 41.840 42.059 -0.227 0.000 0.959 253 L HN 0.512 nan 8.230 nan 0.000 0.451 254 c N -0.160 118.472 118.600 0.052 0.000 2.437 254 c HA -0.089 4.472 4.570 -0.016 0.000 0.283 254 c C 2.356 176.503 174.090 0.094 0.000 1.424 254 c CA 0.399 56.781 56.329 0.087 0.000 1.782 254 c CB -0.643 41.919 42.510 0.088 0.000 1.833 254 c HN 0.544 nan 8.230 nan 0.000 0.532 255 Q N 0.430 120.273 119.800 0.071 0.000 2.319 255 Q HA 0.116 4.447 4.340 -0.016 0.000 0.202 255 Q C 0.441 176.468 176.000 0.045 0.000 0.896 255 Q CA 0.175 56.014 55.803 0.059 0.000 0.942 255 Q CB -0.416 28.356 28.738 0.057 0.000 1.083 255 Q HN 0.720 nan 8.270 nan 0.000 0.510 256 D N 2.678 123.103 120.400 0.042 0.000 2.455 256 D HA -0.036 4.595 4.640 -0.016 0.000 0.241 256 D C -1.440 174.880 176.300 0.034 0.000 1.138 256 D CA -1.295 52.725 54.000 0.033 0.000 0.877 256 D CB 1.769 42.585 40.800 0.027 0.000 1.187 256 D HN -0.055 nan 8.370 nan 0.000 0.451 257 P HA -0.175 nan 4.420 nan 0.000 0.219 257 P C 1.386 178.708 177.300 0.036 0.000 1.146 257 P CA 1.456 64.570 63.100 0.024 0.000 0.808 257 P CB -0.182 31.532 31.700 0.024 0.000 0.779 258 T N -3.059 111.535 114.554 0.068 0.000 2.904 258 T HA -0.061 4.280 4.350 -0.016 0.000 0.267 258 T C 1.874 176.652 174.700 0.129 0.000 1.059 258 T CA 0.621 62.807 62.100 0.144 0.000 1.137 258 T CB -0.802 68.169 68.868 0.171 0.000 0.879 258 T HN -0.136 nan 8.240 nan 0.000 0.467 259 I N 1.254 121.856 120.570 0.054 0.000 2.353 259 I HA 0.007 4.168 4.170 -0.016 0.000 0.248 259 I C 2.522 178.527 176.117 -0.186 0.000 1.119 259 I CA 1.048 62.329 61.300 -0.032 0.000 1.417 259 I CB -0.860 37.187 38.000 0.079 0.000 1.078 259 I HN 0.227 nan 8.210 nan 0.000 0.421 260 K N 0.693 121.035 120.400 -0.096 0.000 2.147 260 K HA -0.190 4.120 4.320 -0.016 0.000 0.205 260 K C 1.905 178.396 176.600 -0.181 0.000 1.049 260 K CA 0.935 57.145 56.287 -0.127 0.000 0.936 260 K CB -0.235 32.236 32.500 -0.048 0.000 0.722 260 K HN 0.450 nan 8.250 nan 0.000 0.446 261 E N 0.606 120.729 120.200 -0.129 0.000 2.072 261 E HA -0.158 4.182 4.350 -0.016 0.000 0.190 261 E C 1.990 178.406 176.600 -0.306 0.000 0.982 261 E CA 0.539 56.876 56.400 -0.105 0.000 0.803 261 E CB 0.035 29.779 29.700 0.073 0.000 0.755 261 E HN 0.055 nan 8.360 nan 0.000 0.453 262 L N 1.924 122.780 121.223 -0.612 0.000 2.017 262 L HA -0.197 4.134 4.340 -0.016 0.000 0.208 262 L C 2.275 178.602 176.870 -0.904 0.000 1.073 262 L CA 2.209 56.390 54.840 -1.098 0.000 0.745 262 L CB -0.672 40.597 42.059 -1.316 0.000 0.894 262 L HN 0.170 nan 8.230 nan 0.000 0.432 263 E N -1.266 118.291 120.200 -1.073 0.000 2.085 263 E HA -0.270 4.071 4.350 -0.016 0.000 0.194 263 E C 2.232 178.560 176.600 -0.453 0.000 0.994 263 E CA 1.435 57.220 56.400 -1.025 0.000 0.801 263 E CB -0.204 29.020 29.700 -0.793 0.000 0.743 263 E HN 0.585 nan 8.360 nan 0.000 0.453 264 S N -0.263 115.241 115.700 -0.327 0.000 2.368 264 S HA -0.116 4.344 4.470 -0.016 0.000 0.224 264 S C 1.928 176.428 174.600 -0.167 0.000 1.029 264 S CA 1.047 59.136 58.200 -0.185 0.000 0.988 264 S CB -0.234 62.892 63.200 -0.124 0.000 0.838 264 S HN 0.312 nan 8.310 nan 0.000 0.462 265 I N 1.994 122.435 120.570 -0.214 0.000 2.099 265 I HA -0.203 3.958 4.170 -0.016 0.000 0.239 265 I C 2.339 178.345 176.117 -0.185 0.000 1.066 265 I CA 1.803 62.996 61.300 -0.178 0.000 1.324 265 I CB -0.532 37.334 38.000 -0.224 0.000 1.037 265 I HN 0.452 nan 8.210 nan 0.000 0.401 266 I N -1.788 118.638 120.570 -0.240 0.000 2.493 266 I HA -0.161 4.000 4.170 -0.016 0.000 0.254 266 I C 2.459 178.523 176.117 -0.088 0.000 1.160 266 I CA 1.340 62.546 61.300 -0.156 0.000 1.445 266 I CB -0.499 37.437 38.000 -0.106 0.000 1.086 266 I HN 0.015 nan 8.210 nan 0.000 0.433 267 S N 1.390 117.033 115.700 -0.096 0.000 2.374 267 S HA -0.187 4.274 4.470 -0.016 0.000 0.227 267 S C 1.964 176.539 174.600 -0.042 0.000 1.037 267 S CA 1.894 60.063 58.200 -0.052 0.000 1.024 267 S CB -0.306 62.858 63.200 -0.060 0.000 0.861 267 S HN 0.542 nan 8.310 nan 0.000 0.456 268 K N 0.607 120.976 120.400 -0.052 0.000 2.155 268 K HA 0.107 4.418 4.320 -0.016 0.000 0.203 268 K C 1.864 178.449 176.600 -0.024 0.000 1.052 268 K CA 0.520 56.788 56.287 -0.032 0.000 0.948 268 K CB -0.052 32.432 32.500 -0.026 0.000 0.728 268 K HN 0.178 nan 8.250 nan 0.000 0.448 269 R N 1.496 121.975 120.500 -0.036 0.000 2.369 269 R HA 0.004 4.335 4.340 -0.016 0.000 0.200 269 R C -0.266 176.020 176.300 -0.024 0.000 1.046 269 R CA 0.357 56.440 56.100 -0.029 0.000 1.057 269 R CB -0.474 29.795 30.300 -0.052 0.000 0.888 269 R HN 0.328 nan 8.270 nan 0.000 0.474 270 N N 0.117 118.805 118.700 -0.021 0.000 2.780 270 N HA -0.194 4.537 4.740 -0.016 0.000 0.248 270 N C -0.629 174.873 175.510 -0.013 0.000 1.102 270 N CA 1.018 54.059 53.050 -0.014 0.000 0.697 270 N CB -1.528 36.953 38.487 -0.011 0.000 1.028 270 N HN 0.305 nan 8.380 nan 0.000 0.554 271 I N 0.832 121.394 120.570 -0.014 0.000 2.545 271 I HA 0.156 4.317 4.170 -0.016 0.000 0.292 271 I C 0.535 176.662 176.117 0.017 0.000 1.040 271 I CA -0.693 60.602 61.300 -0.007 0.000 1.068 271 I CB 1.962 39.952 38.000 -0.017 0.000 1.251 271 I HN -0.099 nan 8.210 nan 0.000 0.424 272 Q N 3.892 123.703 119.800 0.019 0.000 2.373 272 Q HA 0.288 4.618 4.340 -0.016 0.000 0.255 272 Q C -1.176 174.881 176.000 0.095 0.000 0.980 272 Q CA 0.011 55.840 55.803 0.043 0.000 0.882 272 Q CB 1.277 30.022 28.738 0.011 0.000 1.249 272 Q HN 0.382 nan 8.270 nan 0.000 0.438 273 F N 1.260 121.179 119.950 -0.051 0.000 2.444 273 F HA 0.437 4.955 4.527 -0.015 0.000 0.342 273 F C -0.426 175.354 175.800 -0.033 0.000 1.121 273 F CA -0.439 57.528 58.000 -0.056 0.000 0.997 273 F CB 1.623 40.583 39.000 -0.068 0.000 1.130 273 F HN 0.441 nan 8.300 nan 0.000 0.454 274 S N 5.403 120.651 115.700 -0.754 0.000 2.568 274 S HA 0.787 5.248 4.470 -0.016 0.000 0.293 274 S C -1.470 172.586 174.600 -0.907 0.000 1.089 274 S CA -0.481 57.362 58.200 -0.595 0.000 0.945 274 S CB 1.360 64.407 63.200 -0.255 0.000 1.077 274 S HN 0.947 nan 8.310 nan 0.000 0.485 275 c N 4.256 122.583 118.600 -0.456 0.000 2.686 275 c HA 0.819 5.379 4.570 -0.016 0.000 0.318 275 c C -1.854 172.200 174.090 -0.060 0.000 1.160 275 c CA -0.575 55.598 56.329 -0.260 0.000 1.396 275 c CB 1.073 43.515 42.510 -0.113 0.000 1.924 275 c HN 0.910 nan 8.230 nan 0.000 0.471 276 K N 4.487 124.890 120.400 0.006 0.000 2.427 276 K HA 0.421 4.732 4.320 -0.016 0.000 0.252 276 K C -1.003 175.553 176.600 -0.074 0.000 0.931 276 K CA -0.450 55.824 56.287 -0.021 0.000 0.793 276 K CB 1.796 34.269 32.500 -0.045 0.000 1.211 276 K HN 0.739 nan 8.250 nan 0.000 0.426 277 N N 2.563 121.188 118.700 -0.126 0.000 2.514 277 N HA 0.304 5.034 4.740 -0.016 0.000 0.277 277 N C -0.280 175.003 175.510 -0.379 0.000 1.126 277 N CA -0.116 52.770 53.050 -0.274 0.000 0.978 277 N CB 1.247 39.407 38.487 -0.545 0.000 1.106 277 N HN 0.411 nan 8.380 nan 0.000 0.461 278 I N 3.273 123.640 120.570 -0.339 0.000 2.388 278 I HA 0.127 4.288 4.170 -0.016 0.000 0.281 278 I C 0.356 176.322 176.117 -0.251 0.000 1.046 278 I CA -0.506 60.580 61.300 -0.356 0.000 1.187 278 I CB 0.447 38.118 38.000 -0.548 0.000 1.351 278 I HN 0.496 nan 8.210 nan 0.000 0.472 279 Y N 4.267 124.449 120.300 -0.196 0.000 2.184 279 Y HA 0.025 4.566 4.550 -0.015 0.000 0.290 279 Y C 1.009 176.851 175.900 -0.098 0.000 1.129 279 Y CA 0.981 58.894 58.100 -0.312 0.000 1.144 279 Y CB 0.052 38.298 38.460 -0.357 0.000 0.995 279 Y HN 0.350 nan 8.280 nan 0.000 0.513 280 R N 1.049 121.611 120.500 0.103 0.000 2.332 280 R HA 0.192 4.523 4.340 -0.016 0.000 0.306 280 R C -2.152 174.217 176.300 0.114 0.000 1.117 280 R CA -1.660 54.495 56.100 0.093 0.000 1.108 280 R CB 0.667 31.014 30.300 0.079 0.000 1.126 280 R HN 0.069 nan 8.270 nan 0.000 0.548 281 P HA -0.262 nan 4.420 nan 0.000 0.216 281 P C 0.238 177.651 177.300 0.189 0.000 1.153 281 P CA 1.422 64.618 63.100 0.160 0.000 0.858 281 P CB 0.262 32.022 31.700 0.101 0.000 0.789 282 D N 1.432 121.902 120.400 0.116 0.000 2.137 282 D HA -0.227 4.403 4.640 -0.016 0.000 0.189 282 D C 1.771 178.118 176.300 0.079 0.000 0.998 282 D CA 1.450 55.500 54.000 0.083 0.000 0.839 282 D CB -0.925 39.909 40.800 0.056 0.000 0.962 282 D HN 0.229 nan 8.370 nan 0.000 0.446 283 K N -0.312 120.137 120.400 0.082 0.000 2.097 283 K HA -0.125 4.185 4.320 -0.016 0.000 0.206 283 K C 2.197 178.849 176.600 0.087 0.000 1.049 283 K CA 0.707 57.033 56.287 0.066 0.000 0.933 283 K CB -0.403 32.132 32.500 0.059 0.000 0.717 283 K HN 0.109 nan 8.250 nan 0.000 0.442 284 F N 2.067 122.012 119.950 -0.009 0.000 2.065 284 F HA -0.260 4.257 4.527 -0.015 0.000 0.298 284 F C 1.918 177.724 175.800 0.009 0.000 1.112 284 F CA 1.359 59.346 58.000 -0.022 0.000 1.212 284 F CB -0.382 38.591 39.000 -0.045 0.000 0.975 284 F HN -0.082 nan 8.300 nan 0.000 0.476 285 L N 0.338 121.500 121.223 -0.102 0.000 2.046 285 L HA -0.229 4.101 4.340 -0.016 0.000 0.208 285 L C 2.469 179.247 176.870 -0.154 0.000 1.077 285 L CA 2.193 56.932 54.840 -0.170 0.000 0.747 285 L CB -1.176 40.884 42.059 0.002 0.000 0.896 285 L HN 0.365 nan 8.230 nan 0.000 0.432 286 Q N -0.458 119.292 119.800 -0.083 0.000 2.084 286 Q HA -0.190 4.141 4.340 -0.016 0.000 0.202 286 Q C 2.345 178.285 176.000 -0.099 0.000 0.978 286 Q CA 2.291 58.051 55.803 -0.071 0.000 0.844 286 Q CB -0.464 28.254 28.738 -0.033 0.000 0.898 286 Q HN 0.503 nan 8.270 nan 0.000 0.426 287 c N -0.956 117.573 118.600 -0.118 0.000 2.440 287 c HA -0.012 4.548 4.570 -0.016 0.000 0.278 287 c C 2.573 176.557 174.090 -0.177 0.000 1.295 287 c CA 0.638 56.894 56.329 -0.122 0.000 1.738 287 c CB -0.883 41.574 42.510 -0.089 0.000 1.987 287 c HN 0.447 nan 8.230 nan 0.000 0.492 288 V N 1.122 120.862 119.914 -0.291 0.000 2.343 288 V HA -0.223 3.888 4.120 -0.016 0.000 0.247 288 V C 2.379 178.342 176.094 -0.218 0.000 1.051 288 V CA 1.836 63.954 62.300 -0.304 0.000 1.036 288 V CB -0.623 30.931 31.823 -0.448 0.000 0.654 288 V HN 0.567 nan 8.190 nan 0.000 0.451 289 K N -0.055 120.235 120.400 -0.183 0.000 2.097 289 K HA -0.040 4.270 4.320 -0.016 0.000 0.205 289 K C 0.956 177.494 176.600 -0.104 0.000 1.050 289 K CA 0.755 56.961 56.287 -0.135 0.000 0.938 289 K CB -0.054 32.383 32.500 -0.106 0.000 0.718 289 K HN 0.518 nan 8.250 nan 0.000 0.442 290 N N 0.515 119.158 118.700 -0.094 0.000 2.404 290 N HA 0.224 4.955 4.740 -0.016 0.000 0.297 290 N C -2.751 172.722 175.510 -0.062 0.000 1.163 290 N CA -1.746 51.262 53.050 -0.069 0.000 0.864 290 N CB 1.469 39.922 38.487 -0.056 0.000 1.247 290 N HN -0.146 nan 8.380 nan 0.000 0.510 291 P HA -0.031 nan 4.420 nan 0.000 0.257 291 P C -0.717 176.562 177.300 -0.036 0.000 1.189 291 P CA 0.515 63.591 63.100 -0.039 0.000 0.780 291 P CB 0.058 31.740 31.700 -0.031 0.000 0.772 292 E N 2.610 122.789 120.200 -0.036 0.000 2.603 292 E HA -0.132 4.208 4.350 -0.016 0.000 0.242 292 E C 0.301 176.889 176.600 -0.021 0.000 1.083 292 E CA 0.850 57.233 56.400 -0.029 0.000 0.950 292 E CB 0.148 29.834 29.700 -0.025 0.000 0.952 292 E HN 0.488 nan 8.360 nan 0.000 0.498 293 D N 0.357 120.745 120.400 -0.020 0.000 1.555 293 D HA -0.100 4.531 4.640 -0.016 0.000 0.725 293 D C -0.249 176.042 176.300 -0.015 0.000 0.683 293 D CA 0.151 54.141 54.000 -0.016 0.000 1.214 293 D CB -0.295 40.495 40.800 -0.016 0.000 1.335 293 D HN 0.228 nan 8.370 nan 0.000 0.468 294 S N 1.321 117.010 115.700 -0.018 0.000 4.051 294 S HA 0.320 4.781 4.470 -0.016 0.000 0.215 294 S C 0.514 175.106 174.600 -0.013 0.000 1.289 294 S CA 0.435 58.625 58.200 -0.016 0.000 0.907 294 S CB -0.972 62.217 63.200 -0.018 0.000 1.603 294 S HN 0.800 nan 8.310 nan 0.000 0.453 295 S N -0.994 114.699 115.700 -0.012 0.000 3.477 295 S HA -0.213 4.247 4.470 -0.016 0.000 0.371 295 S C 0.411 175.007 174.600 -0.007 0.000 0.965 295 S CA 0.327 58.521 58.200 -0.010 0.000 1.239 295 S CB -2.996 60.197 63.200 -0.011 0.000 0.918 295 S HN 0.772 nan 8.310 nan 0.000 0.498 296 c N 0.000 118.596 118.600 -0.007 0.000 2.653 296 c HA 0.000 4.561 4.570 -0.016 0.000 0.325 296 c CA 0.000 56.328 56.329 -0.001 0.000 1.963 296 c CB 0.000 42.504 42.510 -0.010 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568