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 1slv_1_A DATA FIRST_RESID 10 DATA SEQUENCE IAPYPQAEKG MKRQVIQLTP QEDESTLKVE LLIGQTLEVD cNLHRLGGKL DATA SEQUENCE ENKTLEGWGY DYYVFDKVSS PVSTMMHcPD XXXEKKFVTA YLGDAGMLRY DATA SEQUENCE NSKLPIVVYT PDNVDVKYRV WKAEEKIDNA VVR 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 10 I HA 0.000 nan 4.170 nan 0.000 0.288 10 I C 0.000 176.134 176.117 0.028 0.000 1.063 10 I CA 0.000 61.418 61.300 0.196 0.000 1.566 10 I CB 0.000 38.085 38.000 0.141 0.000 1.214 11 A N 2.131 124.846 122.820 -0.175 0.000 4.729 11 A HA 0.707 5.027 4.320 -0.001 0.000 0.170 11 A C -2.593 174.669 177.584 -0.535 0.000 0.741 11 A CA -0.169 51.587 52.037 -0.468 0.000 0.936 11 A CB 0.054 18.603 19.000 -0.752 0.000 1.982 11 A HN 0.465 nan 8.150 nan 0.000 0.938 12 P HA 0.245 nan 4.420 nan 0.000 0.244 12 P C -1.032 176.033 177.300 -0.392 0.000 1.632 12 P CA -0.049 62.743 63.100 -0.512 0.000 0.944 12 P CB -0.679 30.713 31.700 -0.513 0.000 1.569 13 Y N 3.154 123.298 120.300 -0.261 0.000 2.729 13 Y HA 0.062 4.611 4.550 -0.001 0.000 0.331 13 Y C -1.006 174.782 175.900 -0.185 0.000 1.208 13 Y CA -2.400 55.561 58.100 -0.231 0.000 1.521 13 Y CB -0.781 37.600 38.460 -0.131 0.000 1.233 13 Y HN 0.172 nan 8.280 nan 0.000 0.539 14 P HA -0.090 nan 4.420 nan 0.000 0.263 14 P C -0.398 176.858 177.300 -0.074 0.000 1.195 14 P CA -0.059 62.947 63.100 -0.156 0.000 0.762 14 P CB 0.659 32.181 31.700 -0.296 0.000 0.799 15 Q N 2.427 122.224 119.800 -0.004 0.000 2.421 15 Q HA 0.310 4.649 4.340 -0.001 0.000 0.255 15 Q C 0.082 176.123 176.000 0.067 0.000 1.013 15 Q CA -0.504 55.345 55.803 0.077 0.000 0.895 15 Q CB 0.471 29.236 28.738 0.046 0.000 1.271 15 Q HN 0.600 nan 8.270 nan 0.000 0.460 16 A N 3.317 126.253 122.820 0.193 0.000 2.566 16 A HA -0.053 4.267 4.320 -0.001 0.000 0.245 16 A C 0.129 177.754 177.584 0.068 0.000 1.056 16 A CA 0.291 52.441 52.037 0.188 0.000 0.757 16 A CB -0.019 19.115 19.000 0.223 0.000 0.979 16 A HN 0.831 nan 8.150 nan 0.000 0.508 17 E N 2.311 122.528 120.200 0.028 0.000 2.392 17 E HA 0.085 4.434 4.350 -0.001 0.000 0.256 17 E C 0.185 176.805 176.600 0.033 0.000 1.145 17 E CA -0.702 55.705 56.400 0.011 0.000 0.929 17 E CB 0.477 30.171 29.700 -0.011 0.000 0.998 17 E HN 0.529 nan 8.360 nan 0.000 0.442 18 K N 1.401 121.815 120.400 0.023 0.000 2.453 18 K HA -0.036 4.283 4.320 -0.001 0.000 0.280 18 K C 0.437 177.055 176.600 0.031 0.000 1.045 18 K CA 1.376 57.678 56.287 0.026 0.000 1.059 18 K CB 0.012 32.523 32.500 0.017 0.000 0.901 18 K HN 0.790 nan 8.250 nan 0.000 0.475 19 G N 3.232 112.055 108.800 0.038 0.000 2.279 19 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.223 19 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.223 19 G C 0.238 175.175 174.900 0.060 0.000 1.015 19 G CA 0.224 45.350 45.100 0.042 0.000 0.621 19 G HN 0.543 nan 8.290 nan 0.000 0.506 20 M N 0.158 119.803 119.600 0.075 0.000 2.849 20 M HA 0.683 5.162 4.480 -0.001 0.000 0.299 20 M C 0.218 176.590 176.300 0.120 0.000 1.223 20 M CA -0.694 54.673 55.300 0.111 0.000 0.856 20 M CB 2.086 34.769 32.600 0.138 0.000 1.680 20 M HN 0.359 nan 8.290 nan 0.000 0.506 21 K N 0.025 120.513 120.400 0.146 0.000 2.469 21 K HA 0.734 5.053 4.320 -0.001 0.000 0.268 21 K C -1.453 175.209 176.600 0.103 0.000 1.027 21 K CA -1.165 55.190 56.287 0.114 0.000 0.893 21 K CB 2.309 34.848 32.500 0.064 0.000 1.460 21 K HN 0.628 nan 8.250 nan 0.000 0.449 22 R N 1.061 121.561 120.500 -0.000 0.000 2.534 22 R HA 0.264 4.603 4.340 -0.001 0.000 0.301 22 R C -1.236 174.945 176.300 -0.199 0.000 0.961 22 R CA -0.391 55.567 56.100 -0.236 0.000 0.871 22 R CB 1.837 32.002 30.300 -0.225 0.000 1.170 22 R HN 0.737 nan 8.270 nan 0.000 0.446 23 Q N 2.606 122.249 119.800 -0.262 0.000 2.337 23 Q HA 0.461 4.801 4.340 -0.001 0.000 0.270 23 Q C -1.307 174.568 176.000 -0.208 0.000 1.043 23 Q CA -1.022 54.681 55.803 -0.166 0.000 0.794 23 Q CB 3.155 31.834 28.738 -0.098 0.000 1.281 23 Q HN 0.327 nan 8.270 nan 0.000 0.446 24 V N 3.367 123.187 119.914 -0.158 0.000 2.680 24 V HA 0.571 4.690 4.120 -0.001 0.000 0.309 24 V C -0.520 175.495 176.094 -0.133 0.000 1.052 24 V CA -0.685 61.513 62.300 -0.170 0.000 0.908 24 V CB 1.934 33.667 31.823 -0.149 0.000 1.001 24 V HN 0.656 nan 8.190 nan 0.000 0.431 25 I N 3.409 123.868 120.570 -0.185 0.000 2.418 25 I HA 0.449 4.618 4.170 -0.001 0.000 0.287 25 I C -0.742 175.235 176.117 -0.234 0.000 1.008 25 I CA -0.601 60.554 61.300 -0.242 0.000 1.104 25 I CB 1.936 39.644 38.000 -0.487 0.000 1.264 25 I HN 0.541 nan 8.210 nan 0.000 0.438 26 Q N 7.019 126.724 119.800 -0.159 0.000 2.368 26 Q HA 0.540 4.880 4.340 -0.001 0.000 0.263 26 Q C -1.202 174.727 176.000 -0.118 0.000 1.009 26 Q CA -0.300 55.430 55.803 -0.122 0.000 0.818 26 Q CB 1.196 29.899 28.738 -0.058 0.000 1.239 26 Q HN 0.580 nan 8.270 nan 0.000 0.464 27 L N 1.451 122.568 121.223 -0.176 0.000 2.482 27 L HA 0.530 4.869 4.340 -0.001 0.000 0.242 27 L C 0.329 177.208 176.870 0.015 0.000 1.210 27 L CA -0.607 54.138 54.840 -0.159 0.000 0.819 27 L CB 0.711 42.491 42.059 -0.465 0.000 1.203 27 L HN 0.472 nan 8.230 nan 0.000 0.495 28 T N 0.505 115.148 114.554 0.149 0.000 2.797 28 T HA 0.352 4.701 4.350 -0.001 0.000 0.279 28 T C -2.446 172.389 174.700 0.226 0.000 0.991 28 T CA -1.139 61.059 62.100 0.163 0.000 0.979 28 T CB 1.730 70.683 68.868 0.141 0.000 0.943 28 T HN 0.270 nan 8.240 nan 0.000 0.444 29 P HA 0.094 nan 4.420 nan 0.000 0.264 29 P C -0.495 176.833 177.300 0.045 0.000 1.183 29 P CA -0.006 63.155 63.100 0.102 0.000 0.763 29 P CB 0.464 32.201 31.700 0.061 0.000 0.807 30 Q N 1.263 121.056 119.800 -0.012 0.000 2.433 30 Q HA 0.304 4.644 4.340 -0.001 0.000 0.279 30 Q C 1.362 177.327 176.000 -0.059 0.000 1.105 30 Q CA -0.541 55.210 55.803 -0.087 0.000 0.815 30 Q CB 1.169 29.753 28.738 -0.256 0.000 1.403 30 Q HN 0.430 nan 8.270 nan 0.000 0.435 31 E N 0.923 121.091 120.200 -0.053 0.000 2.153 31 E HA -0.157 4.192 4.350 -0.001 0.000 0.194 31 E C -0.048 176.530 176.600 -0.036 0.000 0.988 31 E CA 1.892 58.271 56.400 -0.034 0.000 0.811 31 E CB 0.072 29.755 29.700 -0.028 0.000 0.746 31 E HN 0.474 nan 8.360 nan 0.000 0.466 32 D N -1.452 118.913 120.400 -0.060 0.000 2.323 32 D HA 0.218 4.857 4.640 -0.001 0.000 0.242 32 D C -0.274 175.972 176.300 -0.090 0.000 1.347 32 D CA -0.371 53.599 54.000 -0.051 0.000 0.988 32 D CB 0.749 41.527 40.800 -0.037 0.000 1.314 32 D HN 0.254 nan 8.370 nan 0.000 0.564 33 E N 0.598 120.750 120.200 -0.081 0.000 2.502 33 E HA -0.022 4.327 4.350 -0.001 0.000 0.194 33 E C 1.291 177.876 176.600 -0.024 0.000 1.062 33 E CA 0.228 56.560 56.400 -0.114 0.000 0.867 33 E CB 0.345 30.033 29.700 -0.020 0.000 0.888 33 E HN 0.414 nan 8.360 nan 0.000 0.510 34 S N -0.058 115.637 115.700 -0.008 0.000 2.527 34 S HA -0.055 4.415 4.470 -0.001 0.000 0.222 34 S C 1.622 176.231 174.600 0.015 0.000 0.985 34 S CA 0.504 58.714 58.200 0.017 0.000 0.921 34 S CB -0.133 63.077 63.200 0.016 0.000 0.772 34 S HN 0.151 nan 8.310 nan 0.000 0.529 35 T N 0.354 114.904 114.554 -0.005 0.000 3.275 35 T HA 0.649 4.999 4.350 -0.001 0.000 0.265 35 T C -0.206 174.502 174.700 0.013 0.000 0.978 35 T CA -0.585 61.519 62.100 0.007 0.000 0.923 35 T CB -0.500 68.367 68.868 -0.001 0.000 1.126 35 T HN 0.282 nan 8.240 nan 0.000 0.538 36 L N 0.076 121.316 121.223 0.028 0.000 2.424 36 L HA 0.691 5.030 4.340 -0.001 0.000 0.258 36 L C -0.631 176.356 176.870 0.195 0.000 0.995 36 L CA -1.055 53.831 54.840 0.077 0.000 0.821 36 L CB 2.774 44.755 42.059 -0.129 0.000 1.383 36 L HN 0.028 nan 8.230 nan 0.000 0.410 37 K N 0.769 121.334 120.400 0.276 0.000 2.509 37 K HA 0.741 5.061 4.320 -0.001 0.000 0.266 37 K C -1.747 175.016 176.600 0.272 0.000 0.987 37 K CA -0.841 55.576 56.287 0.217 0.000 0.868 37 K CB 3.146 35.693 32.500 0.079 0.000 1.421 37 K HN 0.178 nan 8.250 nan 0.000 0.444 38 V N 1.456 121.447 119.914 0.127 0.000 2.407 38 V HA 0.225 4.344 4.120 -0.001 0.000 0.291 38 V C -0.625 175.500 176.094 0.052 0.000 1.018 38 V CA -0.686 61.677 62.300 0.106 0.000 0.842 38 V CB 1.421 33.193 31.823 -0.085 0.000 0.996 38 V HN 0.714 nan 8.190 nan 0.000 0.426 39 E N 5.270 125.579 120.200 0.180 0.000 2.146 39 E HA 0.497 4.847 4.350 -0.001 0.000 0.282 39 E C -1.079 175.587 176.600 0.109 0.000 0.989 39 E CA -0.582 55.877 56.400 0.099 0.000 0.799 39 E CB 1.086 30.940 29.700 0.258 0.000 1.088 39 E HN 0.615 nan 8.360 nan 0.000 0.397 40 L N 5.274 126.491 121.223 -0.010 0.000 2.371 40 L HA 0.323 4.662 4.340 -0.001 0.000 0.272 40 L C -0.262 176.609 176.870 0.001 0.000 1.124 40 L CA -0.565 54.267 54.840 -0.014 0.000 0.816 40 L CB 0.667 42.642 42.059 -0.139 0.000 1.129 40 L HN 0.504 nan 8.230 nan 0.000 0.448 41 L N 5.353 126.608 121.223 0.052 0.000 2.345 41 L HA 0.522 4.861 4.340 -0.001 0.000 0.274 41 L C -0.589 176.331 176.870 0.083 0.000 0.999 41 L CA -0.183 54.710 54.840 0.088 0.000 0.849 41 L CB 1.496 43.672 42.059 0.194 0.000 1.220 41 L HN 0.494 nan 8.230 nan 0.000 0.422 42 I N 2.732 123.232 120.570 -0.117 0.000 2.355 42 I HA 0.747 4.916 4.170 -0.001 0.000 0.288 42 I C 0.548 176.436 176.117 -0.381 0.000 0.999 42 I CA -0.150 60.978 61.300 -0.286 0.000 1.163 42 I CB 1.689 39.250 38.000 -0.732 0.000 1.316 42 I HN 0.727 nan 8.210 nan 0.000 0.454 43 G N 5.144 113.717 108.800 -0.378 0.000 2.588 43 G HA2 0.538 4.498 3.960 -0.001 0.000 0.281 43 G HA3 0.538 4.498 3.960 -0.001 0.000 0.281 43 G C -1.790 172.879 174.900 -0.384 0.000 1.223 43 G CA -0.384 44.349 45.100 -0.612 0.000 0.871 43 G HN 0.444 nan 8.290 nan 0.000 0.492 44 Q N -0.721 118.817 119.800 -0.436 0.000 2.379 44 Q HA 0.511 4.850 4.340 -0.001 0.000 0.278 44 Q C -1.491 174.537 176.000 0.047 0.000 1.068 44 Q CA -0.730 55.050 55.803 -0.039 0.000 0.816 44 Q CB 2.565 31.299 28.738 -0.008 0.000 1.387 44 Q HN 0.384 nan 8.270 nan 0.000 0.413 45 T N 2.824 117.499 114.554 0.202 0.000 2.863 45 T HA 0.402 4.751 4.350 -0.001 0.000 0.299 45 T C -0.268 174.469 174.700 0.062 0.000 0.973 45 T CA -0.003 62.204 62.100 0.178 0.000 0.994 45 T CB -0.286 68.677 68.868 0.157 0.000 0.961 45 T HN 0.206 nan 8.240 nan 0.000 0.552 46 L N 2.411 123.642 121.223 0.014 0.000 2.319 46 L HA 0.519 4.859 4.340 -0.001 0.000 0.267 46 L C 0.355 177.193 176.870 -0.053 0.000 1.011 46 L CA -1.160 53.665 54.840 -0.025 0.000 0.818 46 L CB 2.023 44.052 42.059 -0.050 0.000 1.316 46 L HN 0.465 nan 8.230 nan 0.000 0.432 47 E N 2.010 122.178 120.200 -0.053 0.000 2.089 47 E HA 0.388 4.737 4.350 -0.001 0.000 0.284 47 E C -0.932 175.603 176.600 -0.108 0.000 1.023 47 E CA -0.346 56.017 56.400 -0.061 0.000 0.819 47 E CB 1.518 31.198 29.700 -0.034 0.000 1.076 47 E HN 0.353 nan 8.360 nan 0.000 0.396 48 V N -0.279 119.537 119.914 -0.164 0.000 3.040 48 V HA 0.442 4.561 4.120 -0.001 0.000 0.312 48 V C -0.346 175.666 176.094 -0.137 0.000 1.115 48 V CA -1.329 60.807 62.300 -0.274 0.000 0.998 48 V CB 1.917 33.271 31.823 -0.782 0.000 1.042 48 V HN 0.582 nan 8.190 nan 0.000 0.433 49 D N 0.615 121.000 120.400 -0.025 0.000 2.447 49 D HA 0.141 4.781 4.640 -0.001 0.000 0.265 49 D C 1.378 177.731 176.300 0.089 0.000 1.250 49 D CA 0.147 54.173 54.000 0.043 0.000 1.046 49 D CB 0.508 41.341 40.800 0.055 0.000 1.095 49 D HN 0.995 nan 8.370 nan 0.000 0.555 50 c N -1.099 117.535 118.600 0.058 0.000 2.413 50 c HA -0.030 4.539 4.570 -0.001 0.000 0.292 50 c C 0.640 174.782 174.090 0.086 0.000 1.435 50 c CA -0.560 55.804 56.329 0.057 0.000 1.791 50 c CB -1.618 40.909 42.510 0.028 0.000 1.784 50 c HN 0.357 nan 8.230 nan 0.000 0.548 51 N N 1.097 119.869 118.700 0.119 0.000 2.371 51 N HA 0.274 5.013 4.740 -0.001 0.000 0.243 51 N C -0.458 175.110 175.510 0.097 0.000 1.287 51 N CA 0.020 53.093 53.050 0.037 0.000 0.911 51 N CB 0.445 38.865 38.487 -0.112 0.000 1.142 51 N HN 0.469 nan 8.380 nan 0.000 0.451 52 L N 2.109 123.319 121.223 -0.022 0.000 2.313 52 L HA 0.181 4.521 4.340 -0.001 0.000 0.282 52 L C 0.424 177.241 176.870 -0.088 0.000 1.092 52 L CA 0.063 54.910 54.840 0.013 0.000 0.831 52 L CB 0.145 42.191 42.059 -0.020 0.000 1.159 52 L HN 0.294 nan 8.230 nan 0.000 0.442 53 H N 4.265 123.327 119.070 -0.014 0.000 2.524 53 H HA 0.594 5.149 4.556 -0.001 0.000 0.353 53 H C -0.688 174.630 175.328 -0.018 0.000 1.136 53 H CA -0.931 55.107 56.048 -0.017 0.000 1.193 53 H CB 2.214 31.965 29.762 -0.018 0.000 1.558 53 H HN 0.579 nan 8.280 nan 0.000 0.515 54 R N 2.015 122.566 120.500 0.084 0.000 2.564 54 R HA 0.399 4.738 4.340 -0.001 0.000 0.284 54 R C -1.528 174.807 176.300 0.058 0.000 1.031 54 R CA -0.996 55.138 56.100 0.056 0.000 0.904 54 R CB 1.652 31.973 30.300 0.035 0.000 1.199 54 R HN 0.219 nan 8.270 nan 0.000 0.443 55 L N 1.347 122.602 121.223 0.053 0.000 2.466 55 L HA 0.587 4.926 4.340 -0.001 0.000 0.257 55 L C 0.209 177.143 176.870 0.107 0.000 1.189 55 L CA 0.492 55.373 54.840 0.069 0.000 0.813 55 L CB 1.358 43.447 42.059 0.050 0.000 1.118 55 L HN 0.909 nan 8.230 nan 0.000 0.471 56 G N 0.143 109.002 108.800 0.098 0.000 2.417 56 G HA2 0.699 4.658 3.960 -0.001 0.000 0.334 56 G HA3 0.699 4.658 3.960 -0.001 0.000 0.334 56 G C -0.721 174.213 174.900 0.057 0.000 1.150 56 G CA -0.093 45.053 45.100 0.077 0.000 0.923 56 G HN 1.073 nan 8.290 nan 0.000 0.485 57 G N -0.439 108.346 108.800 -0.025 0.000 2.339 57 G HA2 0.478 4.437 3.960 -0.001 0.000 0.302 57 G HA3 0.478 4.437 3.960 -0.001 0.000 0.302 57 G C -1.881 172.889 174.900 -0.218 0.000 1.425 57 G CA -0.806 44.089 45.100 -0.342 0.000 0.899 57 G HN 0.778 nan 8.290 nan 0.000 0.619 58 K N -0.477 119.687 120.400 -0.394 0.000 2.427 58 K HA 0.788 5.108 4.320 -0.001 0.000 0.252 58 K C -1.462 175.131 176.600 -0.012 0.000 0.931 58 K CA -0.824 55.401 56.287 -0.104 0.000 0.793 58 K CB 1.839 34.288 32.500 -0.085 0.000 1.211 58 K HN 0.702 nan 8.250 nan 0.000 0.426 59 L N 3.027 124.353 121.223 0.171 0.000 2.295 59 L HA 0.521 4.860 4.340 -0.001 0.000 0.285 59 L C -1.066 175.892 176.870 0.147 0.000 1.035 59 L CA 0.283 55.273 54.840 0.249 0.000 0.806 59 L CB 1.270 43.462 42.059 0.222 0.000 1.214 59 L HN 0.740 nan 8.230 nan 0.000 0.426 60 E N 3.022 123.318 120.200 0.160 0.000 2.248 60 E HA 0.318 4.667 4.350 -0.001 0.000 0.267 60 E C -1.235 175.429 176.600 0.106 0.000 0.877 60 E CA -0.902 55.556 56.400 0.098 0.000 0.759 60 E CB 1.723 31.443 29.700 0.033 0.000 1.182 60 E HN 0.470 nan 8.360 nan 0.000 0.418 61 N N 2.639 121.369 118.700 0.051 0.000 2.498 61 N HA 0.192 4.932 4.740 -0.001 0.000 0.287 61 N C -1.279 174.044 175.510 -0.311 0.000 1.097 61 N CA -0.086 52.881 53.050 -0.138 0.000 0.973 61 N CB 0.712 39.188 38.487 -0.017 0.000 1.153 61 N HN 0.314 nan 8.380 nan 0.000 0.472 62 K N 1.662 121.703 120.400 -0.598 0.000 2.501 62 K HA 0.305 4.625 4.320 -0.001 0.000 0.252 62 K C -1.086 175.206 176.600 -0.514 0.000 0.934 62 K CA -0.688 55.217 56.287 -0.638 0.000 0.797 62 K CB 1.834 33.690 32.500 -1.073 0.000 1.270 62 K HN 0.483 nan 8.250 nan 0.000 0.431 63 T N 2.344 116.791 114.554 -0.179 0.000 2.806 63 T HA 0.174 4.523 4.350 -0.001 0.000 0.290 63 T C -0.154 174.669 174.700 0.205 0.000 0.966 63 T CA -0.578 61.542 62.100 0.033 0.000 1.060 63 T CB 0.525 69.421 68.868 0.047 0.000 0.927 63 T HN 0.258 nan 8.240 nan 0.000 0.485 64 L N 5.227 126.655 121.223 0.341 0.000 2.456 64 L HA 0.185 4.524 4.340 -0.001 0.000 0.277 64 L C 0.775 177.783 176.870 0.231 0.000 1.124 64 L CA -0.356 54.675 54.840 0.318 0.000 0.880 64 L CB -0.345 41.843 42.059 0.215 0.000 1.192 64 L HN 0.677 nan 8.230 nan 0.000 0.463 65 E N 4.047 124.365 120.200 0.197 0.000 2.465 65 E HA 0.353 4.702 4.350 -0.001 0.000 0.260 65 E C 0.942 177.664 176.600 0.203 0.000 0.980 65 E CA 0.215 56.709 56.400 0.156 0.000 0.927 65 E CB 0.160 29.924 29.700 0.107 0.000 0.934 65 E HN 0.916 nan 8.360 nan 0.000 0.459 66 G N 2.844 111.700 108.800 0.093 0.000 2.179 66 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.260 66 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.260 66 G C 0.063 174.828 174.900 -0.224 0.000 0.977 66 G CA 0.313 45.386 45.100 -0.045 0.000 0.641 66 G HN 0.686 nan 8.290 nan 0.000 0.533 67 W N -1.306 119.872 121.300 -0.202 0.000 3.231 67 W HA 0.454 5.114 4.660 -0.001 0.000 0.234 67 W C 1.805 178.145 176.519 -0.300 0.000 1.099 67 W CA 0.707 57.805 57.345 -0.410 0.000 1.467 67 W CB 0.139 29.145 29.460 -0.756 0.000 0.800 67 W HN 1.203 nan 8.180 nan 0.000 0.739 68 G N 0.205 109.086 108.800 0.133 0.000 2.147 68 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.244 68 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.244 68 G C -0.327 174.795 174.900 0.370 0.000 1.005 68 G CA 0.003 45.213 45.100 0.184 0.000 0.713 68 G HN 0.076 nan 8.290 nan 0.000 0.515 69 Y N 0.752 121.172 120.300 0.200 0.000 2.335 69 Y HA 0.546 5.096 4.550 -0.001 0.000 0.323 69 Y C 0.606 176.617 175.900 0.184 0.000 1.224 69 Y CA -1.844 56.371 58.100 0.193 0.000 1.241 69 Y CB 0.945 39.508 38.460 0.172 0.000 1.235 69 Y HN 0.077 nan 8.280 nan 0.000 0.492 70 D N 1.723 122.282 120.400 0.265 0.000 2.192 70 D HA 0.298 4.937 4.640 -0.001 0.000 0.246 70 D C -1.087 175.198 176.300 -0.025 0.000 1.042 70 D CA -0.023 53.985 54.000 0.014 0.000 0.847 70 D CB 1.638 42.371 40.800 -0.111 0.000 1.186 70 D HN 0.502 nan 8.370 nan 0.000 0.461 71 Y N -0.242 119.856 120.300 -0.337 0.000 2.534 71 Y HA 0.613 5.162 4.550 -0.001 0.000 0.345 71 Y C -1.875 173.746 175.900 -0.465 0.000 1.031 71 Y CA -1.177 56.739 58.100 -0.305 0.000 1.022 71 Y CB 0.750 39.203 38.460 -0.011 0.000 1.292 71 Y HN 0.196 nan 8.280 nan 0.000 0.459 72 Y N 1.582 121.975 120.300 0.154 0.000 2.509 72 Y HA 0.733 5.282 4.550 -0.001 0.000 0.341 72 Y C -0.795 175.258 175.900 0.256 0.000 1.038 72 Y CA -1.500 56.651 58.100 0.086 0.000 1.089 72 Y CB 2.264 40.748 38.460 0.040 0.000 1.241 72 Y HN 0.564 nan 8.280 nan 0.000 0.468 73 V N 3.315 123.428 119.914 0.332 0.000 2.483 73 V HA 0.276 4.396 4.120 -0.001 0.000 0.297 73 V C -1.334 174.938 176.094 0.297 0.000 1.027 73 V CA -0.874 61.622 62.300 0.326 0.000 0.855 73 V CB 1.513 33.460 31.823 0.206 0.000 0.995 73 V HN 0.589 nan 8.190 nan 0.000 0.424 74 F N 6.799 126.834 119.950 0.141 0.000 2.361 74 F HA 0.688 5.215 4.527 -0.001 0.000 0.364 74 F C -0.079 175.766 175.800 0.075 0.000 1.117 74 F CA -0.647 57.405 58.000 0.086 0.000 1.071 74 F CB 0.661 39.702 39.000 0.068 0.000 1.188 74 F HN 0.700 nan 8.300 nan 0.000 0.464 75 D N 3.198 123.365 120.400 -0.389 0.000 2.636 75 D HA 0.446 5.085 4.640 -0.001 0.000 0.275 75 D C -0.325 175.729 176.300 -0.410 0.000 1.130 75 D CA -0.056 53.758 54.000 -0.311 0.000 1.031 75 D CB 1.200 41.934 40.800 -0.110 0.000 1.451 75 D HN 0.597 nan 8.370 nan 0.000 0.505 76 K N -1.097 119.161 120.400 -0.237 0.000 3.167 76 K HA -0.006 4.314 4.320 -0.001 0.000 0.272 76 K C -0.022 176.453 176.600 -0.208 0.000 1.137 76 K CA 0.831 57.009 56.287 -0.183 0.000 0.800 76 K CB -2.874 29.533 32.500 -0.155 0.000 1.253 76 K HN 0.673 nan 8.250 nan 0.000 0.497 77 V N 1.978 121.768 119.914 -0.207 0.000 2.450 77 V HA 0.338 4.457 4.120 -0.001 0.000 0.281 77 V C 0.935 177.006 176.094 -0.038 0.000 1.019 77 V CA 0.188 62.415 62.300 -0.121 0.000 1.062 77 V CB 1.097 32.909 31.823 -0.020 0.000 0.979 77 V HN 0.676 nan 8.190 nan 0.000 0.477 78 S N 3.519 119.210 115.700 -0.014 0.000 2.509 78 S HA 0.459 4.928 4.470 -0.001 0.000 0.297 78 S C 0.199 174.814 174.600 0.025 0.000 1.118 78 S CA -0.697 57.504 58.200 0.003 0.000 1.074 78 S CB 1.603 64.803 63.200 0.000 0.000 1.038 78 S HN 0.741 nan 8.310 nan 0.000 0.498 79 S N 3.311 119.025 115.700 0.023 0.000 2.566 79 S HA 0.160 4.629 4.470 -0.001 0.000 0.280 79 S C -2.285 172.339 174.600 0.040 0.000 1.343 79 S CA -0.682 57.538 58.200 0.033 0.000 1.036 79 S CB -0.529 62.688 63.200 0.028 0.000 0.866 79 S HN 0.480 nan 8.310 nan 0.000 0.526 80 P HA 0.074 nan 4.420 nan 0.000 0.262 80 P C -0.434 176.892 177.300 0.044 0.000 1.182 80 P CA -0.214 62.931 63.100 0.076 0.000 0.761 80 P CB 0.090 31.884 31.700 0.156 0.000 0.795 81 V N 1.213 121.133 119.914 0.009 0.000 2.644 81 V HA 0.777 4.897 4.120 -0.001 0.000 0.295 81 V C -0.021 176.014 176.094 -0.099 0.000 1.053 81 V CA -0.232 62.048 62.300 -0.033 0.000 0.987 81 V CB 1.659 33.466 31.823 -0.027 0.000 1.006 81 V HN 0.472 nan 8.190 nan 0.000 0.472 82 S N 1.153 116.759 115.700 -0.156 0.000 2.671 82 S HA 0.693 5.163 4.470 -0.001 0.000 0.277 82 S C -0.128 174.362 174.600 -0.183 0.000 1.165 82 S CA -0.261 57.773 58.200 -0.277 0.000 0.822 82 S CB 2.023 64.862 63.200 -0.602 0.000 1.150 82 S HN 1.247 nan 8.310 nan 0.000 0.479 83 T N 0.030 114.475 114.554 -0.182 0.000 2.868 83 T HA 0.377 4.726 4.350 -0.001 0.000 0.292 83 T C 0.324 174.969 174.700 -0.092 0.000 1.028 83 T CA -0.517 61.519 62.100 -0.107 0.000 1.059 83 T CB 0.077 68.897 68.868 -0.080 0.000 0.991 83 T HN 0.386 nan 8.240 nan 0.000 0.531 84 M N 2.359 121.927 119.600 -0.053 0.000 3.242 84 M HA 0.274 4.754 4.480 -0.001 0.000 0.250 84 M C 0.014 176.311 176.300 -0.006 0.000 1.239 84 M CA -0.117 55.164 55.300 -0.032 0.000 1.205 84 M CB -1.220 31.369 32.600 -0.019 0.000 1.189 84 M HN 0.793 nan 8.290 nan 0.000 0.531 85 M N -1.528 118.068 119.600 -0.008 0.000 2.573 85 M HA 0.459 4.939 4.480 -0.001 0.000 0.309 85 M C -0.367 175.959 176.300 0.045 0.000 1.202 85 M CA -0.440 54.877 55.300 0.029 0.000 0.975 85 M CB 1.713 34.327 32.600 0.023 0.000 1.600 85 M HN 0.099 nan 8.290 nan 0.000 0.479 86 H N 1.137 120.207 119.070 -0.001 0.000 2.580 86 H HA 0.407 4.963 4.556 -0.000 0.000 0.322 86 H C -1.460 173.874 175.328 0.009 0.000 1.082 86 H CA -0.240 55.810 56.048 0.004 0.000 1.383 86 H CB 1.009 30.773 29.762 0.003 0.000 1.450 86 H HN 0.861 nan 8.280 nan 0.000 0.505 87 c N 6.911 125.358 118.600 -0.256 0.000 2.411 87 c HA 0.248 4.817 4.570 -0.001 0.000 0.330 87 c C -1.609 172.461 174.090 -0.033 0.000 1.224 87 c CA -1.326 54.955 56.329 -0.081 0.000 1.770 87 c CB 1.480 43.939 42.510 -0.084 0.000 2.297 87 c HN 0.682 nan 8.230 nan 0.000 0.507 88 P HA 0.224 nan 4.420 nan 0.000 0.235 88 P C -0.163 177.158 177.300 0.035 0.000 1.765 88 P CA 0.830 63.978 63.100 0.080 0.000 1.034 88 P CB -0.246 31.494 31.700 0.066 0.000 1.984 94 K N 1.702 122.090 120.400 -0.021 0.000 2.285 94 K HA 0.355 4.675 4.320 -0.001 0.000 0.286 94 K C -0.593 176.008 176.600 0.002 0.000 1.072 94 K CA -0.156 56.123 56.287 -0.013 0.000 0.913 94 K CB 1.032 33.532 32.500 -0.000 0.000 1.067 94 K HN 0.230 nan 8.250 nan 0.000 0.479 95 K N 3.003 123.404 120.400 0.001 0.000 2.422 95 K HA 0.253 4.573 4.320 -0.001 0.000 0.251 95 K C -1.246 175.411 176.600 0.094 0.000 0.933 95 K CA -0.827 55.484 56.287 0.039 0.000 0.798 95 K CB 0.962 33.463 32.500 0.003 0.000 1.238 95 K HN 0.288 nan 8.250 nan 0.000 0.428 96 F N 4.635 124.566 119.950 -0.032 0.000 2.490 96 F HA 0.167 4.694 4.527 -0.001 0.000 0.357 96 F C -0.662 175.131 175.800 -0.013 0.000 1.166 96 F CA -0.152 57.833 58.000 -0.024 0.000 1.116 96 F CB 0.288 39.272 39.000 -0.026 0.000 1.171 96 F HN 0.082 nan 8.300 nan 0.000 0.576 97 V N 6.489 126.229 119.914 -0.289 0.000 2.368 97 V HA 0.203 4.323 4.120 -0.001 0.000 0.266 97 V C 0.476 176.312 176.094 -0.429 0.000 1.045 97 V CA -0.385 61.769 62.300 -0.244 0.000 0.899 97 V CB 0.664 32.413 31.823 -0.122 0.000 1.006 97 V HN 0.833 nan 8.190 nan 0.000 0.470 98 T N 2.928 117.274 114.554 -0.346 0.000 2.847 98 T HA 0.790 5.139 4.350 -0.001 0.000 0.279 98 T C 0.130 174.765 174.700 -0.109 0.000 0.984 98 T CA -0.340 61.567 62.100 -0.321 0.000 0.988 98 T CB 1.781 70.535 68.868 -0.189 0.000 1.040 98 T HN 0.819 nan 8.240 nan 0.000 0.528 99 A N 0.567 123.341 122.820 -0.075 0.000 2.282 99 A HA 0.560 4.879 4.320 -0.001 0.000 0.319 99 A C -0.981 176.670 177.584 0.113 0.000 1.121 99 A CA -0.830 51.255 52.037 0.079 0.000 0.836 99 A CB 0.289 19.410 19.000 0.201 0.000 1.146 99 A HN 0.887 nan 8.150 nan 0.000 0.494 100 Y N 2.896 123.223 120.300 0.045 0.000 2.535 100 Y HA 0.346 4.896 4.550 -0.001 0.000 0.349 100 Y C 0.256 176.183 175.900 0.045 0.000 0.992 100 Y CA -0.872 57.246 58.100 0.030 0.000 1.248 100 Y CB 0.540 39.015 38.460 0.025 0.000 1.124 100 Y HN 0.418 nan 8.280 nan 0.000 0.520 101 L N 4.885 125.882 121.223 -0.376 0.000 2.354 101 L HA 0.228 4.568 4.340 -0.001 0.000 0.212 101 L C 1.773 178.310 176.870 -0.555 0.000 1.091 101 L CA 1.186 55.834 54.840 -0.320 0.000 0.828 101 L CB -1.694 40.242 42.059 -0.205 0.000 0.973 101 L HN 0.981 nan 8.230 nan 0.000 0.461 102 G N 0.666 108.865 108.800 -1.002 0.000 2.596 102 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.304 102 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.304 102 G C 0.879 175.565 174.900 -0.356 0.000 1.189 102 G CA 0.507 45.105 45.100 -0.837 0.000 0.986 102 G HN 0.266 nan 8.290 nan 0.000 0.548 103 D N 1.209 121.474 120.400 -0.224 0.000 2.234 103 D HA 0.209 4.848 4.640 -0.001 0.000 0.205 103 D C 2.689 178.903 176.300 -0.143 0.000 0.962 103 D CA 1.365 55.272 54.000 -0.154 0.000 0.855 103 D CB -0.413 40.332 40.800 -0.092 0.000 0.951 103 D HN 0.682 nan 8.370 nan 0.000 0.500 104 A N 0.536 123.274 122.820 -0.137 0.000 2.209 104 A HA 0.087 4.406 4.320 -0.001 0.000 0.212 104 A C 2.086 179.578 177.584 -0.154 0.000 1.158 104 A CA 1.322 53.297 52.037 -0.104 0.000 0.742 104 A CB -0.354 18.610 19.000 -0.060 0.000 0.790 104 A HN 0.247 nan 8.150 nan 0.000 0.472 105 G N -1.905 106.779 108.800 -0.194 0.000 3.042 105 G HA2 0.278 4.237 3.960 -0.001 0.000 0.212 105 G HA3 0.278 4.237 3.960 -0.001 0.000 0.212 105 G C 0.517 175.291 174.900 -0.209 0.000 1.166 105 G CA -0.192 44.780 45.100 -0.214 0.000 0.767 105 G HN 0.295 nan 8.290 nan 0.000 0.546 106 M N 2.232 121.710 119.600 -0.203 0.000 2.365 106 M HA 0.406 4.886 4.480 -0.001 0.000 0.350 106 M C -0.325 175.885 176.300 -0.149 0.000 1.274 106 M CA -0.143 55.035 55.300 -0.203 0.000 1.252 106 M CB 0.477 32.923 32.600 -0.257 0.000 1.297 106 M HN -0.050 nan 8.290 nan 0.000 0.438 107 L N 2.942 124.081 121.223 -0.140 0.000 2.469 107 L HA 0.534 4.873 4.340 -0.001 0.000 0.253 107 L C 0.846 177.695 176.870 -0.035 0.000 1.143 107 L CA -0.964 53.819 54.840 -0.095 0.000 0.804 107 L CB 0.457 42.430 42.059 -0.144 0.000 1.214 107 L HN 0.590 nan 8.230 nan 0.000 0.476 108 R N -0.275 120.227 120.500 0.004 0.000 2.486 108 R HA 0.295 4.634 4.340 -0.001 0.000 0.286 108 R C -1.092 175.251 176.300 0.072 0.000 0.999 108 R CA -0.670 55.462 56.100 0.052 0.000 0.993 108 R CB 0.647 30.981 30.300 0.058 0.000 1.084 108 R HN 0.375 nan 8.270 nan 0.000 0.487 109 Y N 2.544 122.848 120.300 0.006 0.000 2.496 109 Y HA 0.134 4.683 4.550 -0.001 0.000 0.334 109 Y C -0.672 175.228 175.900 0.001 0.000 1.080 109 Y CA 0.387 58.490 58.100 0.004 0.000 1.355 109 Y CB 0.618 39.091 38.460 0.022 0.000 1.193 109 Y HN 0.780 nan 8.280 nan 0.000 0.523 110 N N 2.628 121.367 118.700 0.066 0.000 2.664 110 N HA 0.058 4.798 4.740 -0.001 0.000 0.268 110 N C -0.348 175.164 175.510 0.002 0.000 1.222 110 N CA 0.045 53.143 53.050 0.079 0.000 0.805 110 N CB 0.784 39.291 38.487 0.034 0.000 1.399 110 N HN 0.484 nan 8.380 nan 0.000 0.547 111 S N 1.778 117.529 115.700 0.084 0.000 2.607 111 S HA 0.025 4.495 4.470 -0.001 0.000 0.224 111 S C 1.348 175.955 174.600 0.012 0.000 0.969 111 S CA 0.230 58.450 58.200 0.033 0.000 0.927 111 S CB 0.073 63.348 63.200 0.126 0.000 0.772 111 S HN 0.337 nan 8.310 nan 0.000 0.533 112 K N 1.050 121.458 120.400 0.013 0.000 2.155 112 K HA 0.245 4.564 4.320 -0.001 0.000 0.203 112 K C 0.614 177.187 176.600 -0.045 0.000 1.052 112 K CA 0.542 56.831 56.287 0.002 0.000 0.948 112 K CB -0.342 32.167 32.500 0.015 0.000 0.728 112 K HN 0.461 nan 8.250 nan 0.000 0.448 113 L N 1.914 123.090 121.223 -0.079 0.000 2.370 113 L HA 0.382 4.722 4.340 -0.001 0.000 0.266 113 L C -2.470 174.336 176.870 -0.106 0.000 1.002 113 L CA -2.244 52.518 54.840 -0.130 0.000 0.818 113 L CB 2.328 44.254 42.059 -0.222 0.000 1.325 113 L HN -0.123 nan 8.230 nan 0.000 0.418 114 P HA 0.357 nan 4.420 nan 0.000 0.286 114 P C -0.862 176.346 177.300 -0.153 0.000 1.261 114 P CA -0.416 62.612 63.100 -0.120 0.000 0.821 114 P CB 1.585 33.236 31.700 -0.082 0.000 1.013 115 I N 1.780 122.240 120.570 -0.183 0.000 2.395 115 I HA 0.212 4.381 4.170 -0.001 0.000 0.289 115 I C 0.129 176.130 176.117 -0.193 0.000 1.023 115 I CA -0.564 60.654 61.300 -0.136 0.000 1.350 115 I CB 1.171 39.071 38.000 -0.166 0.000 1.409 115 I HN 0.010 nan 8.210 nan 0.000 0.507 116 V N 7.335 127.136 119.914 -0.188 0.000 2.443 116 V HA 0.376 4.495 4.120 -0.001 0.000 0.293 116 V C -0.310 175.687 176.094 -0.162 0.000 1.021 116 V CA -0.602 61.498 62.300 -0.332 0.000 0.848 116 V CB 1.866 33.276 31.823 -0.688 0.000 0.998 116 V HN 0.456 nan 8.190 nan 0.000 0.424 117 V N 3.573 123.344 119.914 -0.238 0.000 2.540 117 V HA 0.572 4.691 4.120 -0.001 0.000 0.302 117 V C -1.226 174.708 176.094 -0.267 0.000 1.035 117 V CA -1.012 61.239 62.300 -0.081 0.000 0.873 117 V CB 1.506 33.322 31.823 -0.011 0.000 0.992 117 V HN 0.691 nan 8.190 nan 0.000 0.428 118 Y N 2.636 123.026 120.300 0.149 0.000 2.369 118 Y HA 0.638 5.188 4.550 -0.001 0.000 0.337 118 Y C 0.892 176.891 175.900 0.164 0.000 0.961 118 Y CA -0.446 57.730 58.100 0.127 0.000 1.186 118 Y CB 1.807 40.346 38.460 0.132 0.000 1.139 118 Y HN 0.859 nan 8.280 nan 0.000 0.494 119 T N 1.186 115.882 114.554 0.236 0.000 2.924 119 T HA 0.611 4.960 4.350 -0.001 0.000 0.291 119 T C -3.017 171.803 174.700 0.199 0.000 1.045 119 T CA -3.136 59.120 62.100 0.260 0.000 1.015 119 T CB 2.250 71.241 68.868 0.205 0.000 1.103 119 T HN 0.089 nan 8.240 nan 0.000 0.496 120 P HA 0.183 nan 4.420 nan 0.000 0.269 120 P C 0.506 177.873 177.300 0.112 0.000 1.215 120 P CA -0.214 62.964 63.100 0.131 0.000 0.780 120 P CB 0.369 32.138 31.700 0.115 0.000 0.898 121 D N 1.591 122.042 120.400 0.085 0.000 2.220 121 D HA -0.210 4.429 4.640 -0.001 0.000 0.198 121 D C 1.224 177.565 176.300 0.068 0.000 1.001 121 D CA 1.714 55.755 54.000 0.069 0.000 0.875 121 D CB -0.437 40.395 40.800 0.054 0.000 0.921 121 D HN 0.528 nan 8.370 nan 0.000 0.454 122 N N 0.109 118.854 118.700 0.075 0.000 2.395 122 N HA -0.055 4.685 4.740 -0.001 0.000 0.175 122 N C 0.663 176.229 175.510 0.093 0.000 1.029 122 N CA 0.105 53.199 53.050 0.074 0.000 0.897 122 N CB -0.449 38.077 38.487 0.065 0.000 0.991 122 N HN -0.017 nan 8.380 nan 0.000 0.441 123 V N 1.281 121.264 119.914 0.114 0.000 2.924 123 V HA 0.165 4.284 4.120 -0.001 0.000 0.305 123 V C -0.238 175.928 176.094 0.119 0.000 1.073 123 V CA -0.140 62.236 62.300 0.126 0.000 1.098 123 V CB 0.921 32.853 31.823 0.181 0.000 1.000 123 V HN 0.252 nan 8.190 nan 0.000 0.484 124 D N 1.178 121.672 120.400 0.157 0.000 2.671 124 D HA 0.551 5.190 4.640 -0.001 0.000 0.232 124 D C -1.088 175.317 176.300 0.174 0.000 1.114 124 D CA -0.231 53.866 54.000 0.161 0.000 0.858 124 D CB 2.479 43.394 40.800 0.193 0.000 1.544 124 D HN 0.243 nan 8.370 nan 0.000 0.471 125 V N 1.584 121.542 119.914 0.074 0.000 2.513 125 V HA 0.494 4.613 4.120 -0.001 0.000 0.299 125 V C 0.196 176.315 176.094 0.042 0.000 1.035 125 V CA -0.536 61.796 62.300 0.054 0.000 0.889 125 V CB 1.869 33.692 31.823 0.001 0.000 0.988 125 V HN 0.368 nan 8.190 nan 0.000 0.440 126 K N 3.234 123.674 120.400 0.066 0.000 2.439 126 K HA 0.792 5.111 4.320 -0.001 0.000 0.260 126 K C -1.751 174.923 176.600 0.123 0.000 1.032 126 K CA -0.893 55.389 56.287 -0.008 0.000 0.882 126 K CB 2.940 35.347 32.500 -0.154 0.000 1.420 126 K HN 0.743 nan 8.250 nan 0.000 0.455 127 Y N -1.826 118.453 120.300 -0.035 0.000 2.624 127 Y HA 0.609 5.158 4.550 -0.001 0.000 0.334 127 Y C -1.531 174.377 175.900 0.013 0.000 1.155 127 Y CA -1.234 56.861 58.100 -0.009 0.000 1.046 127 Y CB 1.504 39.940 38.460 -0.040 0.000 1.316 127 Y HN 0.560 nan 8.280 nan 0.000 0.457 128 R N 1.849 122.481 120.500 0.219 0.000 2.621 128 R HA 0.784 5.124 4.340 -0.001 0.000 0.284 128 R C -2.133 174.340 176.300 0.290 0.000 0.998 128 R CA -0.887 55.293 56.100 0.133 0.000 0.895 128 R CB 2.394 32.722 30.300 0.048 0.000 1.195 128 R HN 0.754 nan 8.270 nan 0.000 0.450 129 V N 3.938 123.974 119.914 0.204 0.000 2.546 129 V HA 0.388 4.507 4.120 -0.001 0.000 0.284 129 V C -0.787 175.405 176.094 0.163 0.000 1.050 129 V CA -0.176 62.297 62.300 0.288 0.000 0.981 129 V CB 1.048 33.046 31.823 0.291 0.000 0.990 129 V HN 0.660 nan 8.190 nan 0.000 0.474 130 W N 3.595 124.956 121.300 0.101 0.000 2.666 130 W HA 0.678 5.338 4.660 -0.001 0.000 0.334 130 W C -0.011 176.538 176.519 0.049 0.000 1.051 130 W CA -0.716 56.665 57.345 0.061 0.000 1.224 130 W CB 1.367 30.856 29.460 0.048 0.000 1.405 130 W HN 0.337 nan 8.180 nan 0.000 0.513 131 K N 1.869 122.394 120.400 0.209 0.000 2.378 131 K HA 0.803 5.122 4.320 -0.001 0.000 0.252 131 K C -0.671 175.998 176.600 0.114 0.000 0.931 131 K CA -0.716 55.642 56.287 0.118 0.000 0.794 131 K CB 1.583 34.108 32.500 0.040 0.000 1.181 131 K HN 0.556 nan 8.250 nan 0.000 0.425 132 A N 3.396 126.268 122.820 0.086 0.000 2.327 132 A HA 0.268 4.587 4.320 -0.001 0.000 0.283 132 A C -0.437 177.174 177.584 0.044 0.000 1.127 132 A CA -0.421 51.659 52.037 0.072 0.000 0.810 132 A CB 0.335 19.369 19.000 0.057 0.000 1.066 132 A HN 0.847 nan 8.150 nan 0.000 0.492 133 E N 0.826 121.051 120.200 0.042 0.000 2.392 133 E HA 0.117 4.466 4.350 -0.001 0.000 0.259 133 E C -0.466 176.145 176.600 0.019 0.000 1.108 133 E CA -0.332 56.084 56.400 0.026 0.000 0.916 133 E CB 0.537 30.254 29.700 0.027 0.000 0.989 133 E HN 0.534 nan 8.360 nan 0.000 0.432 134 E N 2.574 122.782 120.200 0.012 0.000 2.392 134 E HA 0.060 4.409 4.350 -0.001 0.000 0.307 134 E C -0.581 176.025 176.600 0.009 0.000 1.505 134 E CA 0.094 56.500 56.400 0.009 0.000 1.716 134 E CB -0.672 29.030 29.700 0.004 0.000 1.450 134 E HN 0.346 nan 8.360 nan 0.000 0.484 135 K N -0.594 119.814 120.400 0.013 0.000 2.578 135 K HA 0.561 4.880 4.320 -0.001 0.000 0.269 135 K C -1.004 175.605 176.600 0.014 0.000 0.941 135 K CA -0.711 55.584 56.287 0.012 0.000 0.847 135 K CB 1.386 33.893 32.500 0.012 0.000 1.397 135 K HN -0.066 nan 8.250 nan 0.000 0.422 136 I N 1.771 122.348 120.570 0.012 0.000 2.534 136 I HA 0.295 4.465 4.170 -0.001 0.000 0.288 136 I C -1.403 174.721 176.117 0.011 0.000 1.077 136 I CA -0.597 60.711 61.300 0.013 0.000 1.051 136 I CB 2.330 40.337 38.000 0.012 0.000 1.234 136 I HN 0.717 nan 8.210 nan 0.000 0.425 137 D N 4.172 124.579 120.400 0.012 0.000 2.414 137 D HA 0.432 5.072 4.640 -0.001 0.000 0.241 137 D C -0.718 175.588 176.300 0.010 0.000 1.008 137 D CA -0.620 53.387 54.000 0.011 0.000 1.001 137 D CB 1.260 42.067 40.800 0.011 0.000 1.277 137 D HN 0.354 nan 8.370 nan 0.000 0.538 138 N N -0.010 118.695 118.700 0.009 0.000 2.472 138 N HA 0.562 5.302 4.740 -0.001 0.000 0.289 138 N C -1.023 174.492 175.510 0.008 0.000 1.156 138 N CA -0.556 52.499 53.050 0.008 0.000 0.940 138 N CB 1.714 40.206 38.487 0.007 0.000 1.200 138 N HN 0.363 nan 8.380 nan 0.000 0.511 139 A N 1.173 123.998 122.820 0.008 0.000 2.301 139 A HA 0.381 4.700 4.320 -0.001 0.000 0.298 139 A C 0.233 177.821 177.584 0.007 0.000 1.185 139 A CA -0.596 51.445 52.037 0.008 0.000 0.830 139 A CB 0.303 19.308 19.000 0.008 0.000 1.112 139 A HN 0.423 nan 8.150 nan 0.000 0.508 140 V N 3.256 123.174 119.914 0.007 0.000 2.637 140 V HA 0.104 4.223 4.120 -0.001 0.000 0.296 140 V C 0.408 176.506 176.094 0.006 0.000 1.046 140 V CA -0.237 62.066 62.300 0.006 0.000 1.066 140 V CB 1.289 33.116 31.823 0.006 0.000 0.968 140 V HN 0.568 nan 8.190 nan 0.000 0.483 141 V N 7.322 127.239 119.914 0.005 0.000 2.408 141 V HA 0.404 4.523 4.120 -0.001 0.000 0.267 141 V C 0.482 176.579 176.094 0.004 0.000 1.047 141 V CA -0.117 62.186 62.300 0.005 0.000 0.937 141 V CB 0.286 32.112 31.823 0.004 0.000 0.999 141 V HN 0.853 nan 8.190 nan 0.000 0.472 142 R N 0.000 120.503 120.500 0.004 0.000 2.786 142 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 142 R CA 0.000 56.102 56.100 0.004 0.000 0.921 142 R CB 0.000 30.303 30.300 0.004 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535