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 3nbk_1_D DATA FIRST_RESID -5 DATA SEQUENCE VPRGSHMTGA VCPGSFDPVT LGHVDIFERA AAQFDEVVVA ILVNPAKTGM DATA SEQUENCE FDLDERIAMV KESTTHLPNL RVQVGHGLVV DFVRSCGMTA IVKGLRTGTD DATA SEQUENCE FEYELQMAQM NKHIAGVDTF FVATAPRYSF VSSSLAKEVA MLGGDVSELL DATA SEQUENCE PEPVNRRLRD RLN 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 -5 V HA 0.000 nan 4.120 nan 0.000 0.244 -5 V C 0.000 176.086 176.094 -0.014 0.000 1.182 -5 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 -5 V CB 0.000 31.815 31.823 -0.014 0.000 1.184 -4 P HA 0.520 nan 4.420 nan 0.000 0.274 -4 P C -0.062 177.225 177.300 -0.022 0.000 1.231 -4 P CA -0.458 62.632 63.100 -0.016 0.000 0.790 -4 P CB 1.060 32.751 31.700 -0.016 0.000 0.951 -3 R N 0.229 120.716 120.500 -0.021 0.000 2.308 -3 R HA 0.349 4.689 4.340 -0.000 0.000 0.202 -3 R C 1.155 177.432 176.300 -0.039 0.000 0.898 -3 R CA 0.451 56.534 56.100 -0.028 0.000 1.046 -3 R CB 0.171 30.459 30.300 -0.020 0.000 1.026 -3 R HN 0.871 nan 8.270 nan 0.000 0.512 -2 G N 0.559 109.343 108.800 -0.028 0.000 2.568 -2 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.222 -2 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.222 -2 G C 0.403 175.307 174.900 0.007 0.000 1.321 -2 G CA -0.023 45.062 45.100 -0.024 0.000 0.893 -2 G HN 0.248 nan 8.290 nan 0.000 0.569 -1 S N -0.991 114.738 115.700 0.048 0.000 2.524 -1 S HA 0.488 4.958 4.470 -0.000 0.000 0.222 -1 S C 0.491 175.198 174.600 0.178 0.000 1.040 -1 S CA 1.171 59.435 58.200 0.106 0.000 0.915 -1 S CB 0.114 63.391 63.200 0.129 0.000 0.831 -1 S HN 2.036 nan 8.310 nan 0.000 0.492 0 H N -1.058 118.012 119.070 0.000 0.000 3.016 0 H HA 0.651 5.207 4.556 -0.000 0.000 0.362 0 H C -0.821 174.515 175.328 0.015 0.000 1.233 0 H CA -1.256 54.797 56.048 0.008 0.000 1.124 0 H CB 0.795 30.565 29.762 0.013 0.000 1.850 0 H HN 0.055 nan 8.280 nan 0.000 0.549 1 M N 3.292 122.900 119.600 0.013 0.000 2.146 1 M HA 0.280 4.760 4.480 -0.000 0.000 0.357 1 M C -0.827 175.468 176.300 -0.008 0.000 1.261 1 M CA 0.035 55.318 55.300 -0.029 0.000 1.106 1 M CB 0.622 33.232 32.600 0.017 0.000 1.612 1 M HN 1.016 nan 8.290 nan 0.000 0.470 2 T N 2.040 116.580 114.554 -0.022 0.000 2.887 2 T HA 0.926 5.276 4.350 -0.000 0.000 0.288 2 T C -0.276 174.556 174.700 0.220 0.000 1.021 2 T CA -0.674 61.503 62.100 0.128 0.000 1.000 2 T CB 2.037 70.971 68.868 0.110 0.000 1.034 2 T HN 0.847 nan 8.240 nan 0.000 0.467 3 G N -0.040 108.896 108.800 0.226 0.000 2.759 3 G HA2 0.710 4.670 3.960 -0.000 0.000 0.297 3 G HA3 0.710 4.670 3.960 -0.000 0.000 0.297 3 G C -1.303 173.461 174.900 -0.226 0.000 1.434 3 G CA -0.604 44.525 45.100 0.049 0.000 0.980 3 G HN 1.081 nan 8.290 nan 0.000 0.531 4 A N 0.866 123.416 122.820 -0.450 0.000 2.318 4 A HA 0.774 5.094 4.320 -0.000 0.000 0.324 4 A C -0.333 177.124 177.584 -0.213 0.000 1.170 4 A CA -0.566 51.137 52.037 -0.557 0.000 0.810 4 A CB 1.628 20.084 19.000 -0.908 0.000 1.198 4 A HN 1.093 nan 8.150 nan 0.000 0.484 5 V N 1.560 121.408 119.914 -0.111 0.000 2.407 5 V HA 0.212 4.332 4.120 -0.000 0.000 0.278 5 V C -0.253 175.831 176.094 -0.017 0.000 1.037 5 V CA -0.382 61.915 62.300 -0.005 0.000 0.900 5 V CB 0.992 32.875 31.823 0.100 0.000 0.983 5 V HN 0.932 nan 8.190 nan 0.000 0.459 6 C N 8.244 127.554 119.300 0.017 0.000 2.184 6 C HA 0.432 4.892 4.460 -0.000 0.000 0.328 6 C C -2.069 173.041 174.990 0.200 0.000 1.081 6 C CA -1.295 57.810 59.018 0.145 0.000 1.533 6 C CB -0.038 27.872 27.740 0.283 0.000 1.905 6 C HN 0.657 nan 8.230 nan 0.000 0.439 7 P HA 0.662 nan 4.420 nan 0.000 0.284 7 P C -0.089 177.169 177.300 -0.069 0.000 1.258 7 P CA 0.543 63.650 63.100 0.010 0.000 0.824 7 P CB 1.965 33.614 31.700 -0.086 0.000 1.038 8 G N -0.160 108.481 108.800 -0.265 0.000 2.328 8 G HA2 0.300 4.260 3.960 -0.000 0.000 0.295 8 G HA3 0.300 4.260 3.960 -0.000 0.000 0.295 8 G C 0.329 174.827 174.900 -0.670 0.000 1.413 8 G CA -0.036 44.581 45.100 -0.806 0.000 0.817 8 G HN 0.369 nan 8.290 nan 0.000 0.546 9 S N -1.094 114.251 115.700 -0.592 0.000 2.478 9 S HA 0.204 4.674 4.470 -0.000 0.000 0.222 9 S C 0.943 175.461 174.600 -0.137 0.000 1.008 9 S CA 0.856 58.904 58.200 -0.253 0.000 0.928 9 S CB -0.342 62.779 63.200 -0.132 0.000 0.781 9 S HN 1.437 nan 8.310 nan 0.000 0.518 10 F N 1.989 121.884 119.950 -0.090 0.000 2.829 10 F HA -0.147 4.380 4.527 -0.000 0.000 0.237 10 F C 0.116 175.919 175.800 0.006 0.000 1.017 10 F CA 0.495 58.431 58.000 -0.106 0.000 0.882 10 F CB -2.134 36.783 39.000 -0.138 0.000 0.795 10 F HN 0.324 nan 8.300 nan 0.000 0.848 11 D N 1.401 121.904 120.400 0.170 0.000 2.517 11 D HA 0.325 4.965 4.640 -0.000 0.000 0.301 11 D C -2.519 173.957 176.300 0.293 0.000 1.202 11 D CA -1.813 52.330 54.000 0.238 0.000 0.910 11 D CB 1.100 42.011 40.800 0.186 0.000 1.021 11 D HN 0.064 nan 8.370 nan 0.000 0.499 12 P HA 0.209 nan 4.420 nan 0.000 0.286 12 P C -0.154 177.265 177.300 0.198 0.000 1.292 12 P CA -0.783 62.385 63.100 0.113 0.000 0.842 12 P CB 1.448 33.098 31.700 -0.084 0.000 1.207 13 V N 0.989 121.009 119.914 0.177 0.000 2.788 13 V HA 0.154 4.274 4.120 -0.000 0.000 0.307 13 V C 0.502 176.731 176.094 0.225 0.000 1.069 13 V CA 1.073 63.560 62.300 0.312 0.000 1.173 13 V CB 0.132 32.033 31.823 0.131 0.000 0.925 13 V HN 0.956 nan 8.190 nan 0.000 0.492 14 T N 4.075 118.803 114.554 0.289 0.000 2.927 14 T HA 0.463 4.813 4.350 -0.000 0.000 0.286 14 T C 0.920 175.486 174.700 -0.223 0.000 1.040 14 T CA -0.704 61.355 62.100 -0.069 0.000 1.010 14 T CB 1.310 70.041 68.868 -0.229 0.000 1.177 14 T HN 0.419 nan 8.240 nan 0.000 0.546 15 L N 0.543 121.532 121.223 -0.390 0.000 2.291 15 L HA 0.158 4.498 4.340 -0.000 0.000 0.214 15 L C 2.846 179.318 176.870 -0.664 0.000 1.120 15 L CA 1.151 55.590 54.840 -0.670 0.000 0.799 15 L CB -0.873 40.462 42.059 -1.206 0.000 0.925 15 L HN 1.021 nan 8.230 nan 0.000 0.446 16 G N -0.620 107.897 108.800 -0.472 0.000 2.421 16 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.216 16 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.216 16 G C 1.199 175.904 174.900 -0.324 0.000 1.171 16 G CA 0.815 45.729 45.100 -0.310 0.000 0.775 16 G HN 0.439 nan 8.290 nan 0.000 0.543 17 H N -0.489 118.400 119.070 -0.303 0.000 2.321 17 H HA -0.028 4.528 4.556 -0.000 0.000 0.300 17 H C 2.776 177.475 175.328 -1.048 0.000 1.087 17 H CA 0.970 56.680 56.048 -0.562 0.000 1.319 17 H CB 0.007 29.523 29.762 -0.409 0.000 1.379 17 H HN 0.206 nan 8.280 nan 0.000 0.501 18 V N 0.929 120.498 119.914 -0.575 0.000 2.343 18 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 18 V C 2.079 178.071 176.094 -0.171 0.000 1.051 18 V CA 2.096 64.188 62.300 -0.346 0.000 1.036 18 V CB -0.422 31.331 31.823 -0.116 0.000 0.654 18 V HN 0.490 nan 8.190 nan 0.000 0.451 19 D N 0.151 120.454 120.400 -0.162 0.000 2.104 19 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 19 D C 1.904 178.205 176.300 0.002 0.000 0.994 19 D CA 1.496 55.485 54.000 -0.019 0.000 0.830 19 D CB -0.095 40.732 40.800 0.044 0.000 0.959 19 D HN 0.288 nan 8.370 nan 0.000 0.452 20 I N -0.013 120.519 120.570 -0.064 0.000 2.353 20 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 20 I C 2.313 178.512 176.117 0.137 0.000 1.119 20 I CA 0.779 62.095 61.300 0.028 0.000 1.417 20 I CB -1.416 36.605 38.000 0.035 0.000 1.078 20 I HN 0.149 nan 8.210 nan 0.000 0.421 21 F N 1.575 121.555 119.950 0.049 0.000 2.091 21 F HA -0.248 4.279 4.527 -0.000 0.000 0.299 21 F C 2.582 178.378 175.800 -0.007 0.000 1.103 21 F CA 0.972 58.969 58.000 -0.005 0.000 1.228 21 F CB -0.383 38.584 39.000 -0.056 0.000 0.984 21 F HN 0.173 nan 8.300 nan 0.000 0.477 22 E N 0.240 120.558 120.200 0.197 0.000 2.077 22 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 22 E C 2.169 178.831 176.600 0.103 0.000 0.989 22 E CA 1.003 57.474 56.400 0.118 0.000 0.800 22 E CB -0.160 29.620 29.700 0.133 0.000 0.746 22 E HN 0.423 nan 8.360 nan 0.000 0.452 23 R N 0.534 121.101 120.500 0.111 0.000 2.092 23 R HA -0.037 4.303 4.340 -0.000 0.000 0.231 23 R C 2.357 178.737 176.300 0.132 0.000 1.119 23 R CA 1.071 57.231 56.100 0.101 0.000 0.970 23 R CB -0.261 30.095 30.300 0.093 0.000 0.864 23 R HN 0.093 nan 8.270 nan 0.000 0.440 24 A N 1.339 124.260 122.820 0.168 0.000 1.877 24 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 24 A C 2.373 180.094 177.584 0.229 0.000 1.186 24 A CA 1.705 53.877 52.037 0.225 0.000 0.620 24 A CB -0.765 18.312 19.000 0.129 0.000 0.822 24 A HN 0.384 nan 8.150 nan 0.000 0.443 25 A N -0.304 122.591 122.820 0.125 0.000 1.972 25 A HA 0.187 4.507 4.320 -0.000 0.000 0.219 25 A C 2.393 180.016 177.584 0.065 0.000 1.169 25 A CA 1.893 53.973 52.037 0.072 0.000 0.635 25 A CB -0.818 18.185 19.000 0.005 0.000 0.810 25 A HN 1.067 nan 8.150 nan 0.000 0.446 26 A N -1.578 121.278 122.820 0.061 0.000 2.066 26 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 26 A C 1.874 179.450 177.584 -0.014 0.000 1.157 26 A CA 1.376 53.427 52.037 0.022 0.000 0.670 26 A CB -0.110 18.903 19.000 0.022 0.000 0.804 26 A HN 0.477 nan 8.150 nan 0.000 0.453 27 Q N -2.090 117.709 119.800 -0.002 0.000 2.189 27 Q HA 0.362 4.702 4.340 -0.000 0.000 0.223 27 Q C -1.041 174.684 176.000 -0.458 0.000 0.828 27 Q CA 0.156 55.838 55.803 -0.202 0.000 0.967 27 Q CB 0.620 29.208 28.738 -0.250 0.000 1.139 27 Q HN 0.584 nan 8.270 nan 0.000 0.497 28 F N -0.118 119.785 119.950 -0.079 0.000 2.603 28 F HA 0.306 4.833 4.527 -0.000 0.000 0.317 28 F C 1.209 176.967 175.800 -0.070 0.000 1.066 28 F CA -0.956 56.996 58.000 -0.079 0.000 0.941 28 F CB 1.521 40.485 39.000 -0.060 0.000 1.291 28 F HN -0.258 nan 8.300 nan 0.000 0.472 29 D N 0.549 121.014 120.400 0.107 0.000 2.104 29 D HA -0.102 4.538 4.640 -0.000 0.000 0.194 29 D C -0.075 176.250 176.300 0.043 0.000 0.994 29 D CA 1.686 55.708 54.000 0.036 0.000 0.830 29 D CB 0.310 41.114 40.800 0.006 0.000 0.959 29 D HN 0.572 nan 8.370 nan 0.000 0.452 30 E N -0.675 119.565 120.200 0.065 0.000 2.367 30 E HA 0.501 4.851 4.350 -0.000 0.000 0.273 30 E C -1.248 175.349 176.600 -0.004 0.000 0.903 30 E CA -0.639 55.770 56.400 0.015 0.000 0.764 30 E CB 3.432 33.127 29.700 -0.008 0.000 1.252 30 E HN -0.263 nan 8.360 nan 0.000 0.446 31 V N 1.799 121.686 119.914 -0.046 0.000 2.588 31 V HA 0.373 4.493 4.120 -0.000 0.000 0.304 31 V C -0.762 175.273 176.094 -0.098 0.000 1.042 31 V CA -0.832 61.415 62.300 -0.088 0.000 0.877 31 V CB 1.943 33.708 31.823 -0.096 0.000 0.996 31 V HN 0.412 nan 8.190 nan 0.000 0.425 32 V N 4.965 124.838 119.914 -0.069 0.000 2.357 32 V HA 0.376 4.496 4.120 -0.000 0.000 0.284 32 V C -0.062 175.983 176.094 -0.082 0.000 1.018 32 V CA -0.710 61.575 62.300 -0.026 0.000 0.841 32 V CB 1.844 33.751 31.823 0.140 0.000 0.991 32 V HN 0.618 nan 8.190 nan 0.000 0.437 33 V N 4.732 124.502 119.914 -0.240 0.000 2.427 33 V HA 0.475 4.595 4.120 -0.000 0.000 0.268 33 V C 0.776 176.746 176.094 -0.207 0.000 1.046 33 V CA -0.100 61.988 62.300 -0.353 0.000 0.970 33 V CB 1.095 32.450 31.823 -0.781 0.000 1.001 33 V HN 0.966 nan 8.190 nan 0.000 0.476 34 A N 7.312 130.017 122.820 -0.191 0.000 2.253 34 A HA 0.689 5.009 4.320 -0.000 0.000 0.316 34 A C -0.231 177.249 177.584 -0.173 0.000 1.327 34 A CA -0.485 51.279 52.037 -0.455 0.000 0.917 34 A CB 0.071 18.413 19.000 -1.097 0.000 1.162 34 A HN 0.803 nan 8.150 nan 0.000 0.535 35 I N 3.572 124.063 120.570 -0.131 0.000 2.322 35 I HA 0.175 4.345 4.170 -0.000 0.000 0.292 35 I C -0.777 175.257 176.117 -0.138 0.000 1.060 35 I CA 0.018 61.320 61.300 0.003 0.000 1.309 35 I CB 0.719 38.743 38.000 0.040 0.000 1.415 35 I HN 0.481 nan 8.210 nan 0.000 0.492 36 L N 7.830 128.973 121.223 -0.133 0.000 2.324 36 L HA 0.385 4.724 4.340 -0.000 0.000 0.274 36 L C -0.148 176.668 176.870 -0.090 0.000 1.012 36 L CA -0.498 54.251 54.840 -0.152 0.000 0.859 36 L CB 1.370 43.331 42.059 -0.162 0.000 1.224 36 L HN 0.301 nan 8.230 nan 0.000 0.429 37 V N 2.253 122.130 119.914 -0.062 0.000 2.732 37 V HA 0.165 4.285 4.120 -0.000 0.000 0.297 37 V C 0.472 176.567 176.094 0.001 0.000 1.060 37 V CA -0.576 61.714 62.300 -0.016 0.000 1.038 37 V CB 1.347 33.177 31.823 0.012 0.000 1.003 37 V HN 0.659 nan 8.190 nan 0.000 0.481 38 N N 4.768 123.472 118.700 0.007 0.000 2.455 38 N HA 0.276 5.016 4.740 -0.000 0.000 0.280 38 N C -1.460 174.064 175.510 0.024 0.000 1.055 38 N CA -1.334 51.724 53.050 0.014 0.000 0.961 38 N CB 2.232 40.723 38.487 0.007 0.000 1.121 38 N HN 0.444 nan 8.380 nan 0.000 0.476 39 P HA -0.004 nan 4.420 nan 0.000 0.225 39 P C 0.711 178.022 177.300 0.019 0.000 1.156 39 P CA 0.598 63.715 63.100 0.028 0.000 0.787 39 P CB 0.386 32.104 31.700 0.030 0.000 0.802 40 A N 1.007 123.836 122.820 0.015 0.000 1.930 40 A HA -0.046 4.274 4.320 -0.000 0.000 0.215 40 A C 1.204 178.791 177.584 0.006 0.000 1.176 40 A CA 0.749 52.791 52.037 0.009 0.000 0.632 40 A CB -0.588 18.416 19.000 0.006 0.000 0.819 40 A HN 0.371 nan 8.150 nan 0.000 0.445 41 K N 0.294 120.698 120.400 0.007 0.000 2.358 41 K HA 0.540 4.860 4.320 -0.000 0.000 0.260 41 K C -1.291 175.315 176.600 0.010 0.000 0.956 41 K CA -0.448 55.842 56.287 0.005 0.000 0.834 41 K CB 1.380 33.882 32.500 0.004 0.000 1.102 41 K HN -0.063 nan 8.250 nan 0.000 0.431 42 T N 2.074 116.633 114.554 0.007 0.000 2.889 42 T HA 0.369 4.719 4.350 -0.000 0.000 0.291 42 T C 0.474 175.178 174.700 0.007 0.000 0.995 42 T CA -0.424 61.682 62.100 0.010 0.000 1.092 42 T CB 1.495 70.366 68.868 0.004 0.000 0.954 42 T HN 0.754 nan 8.240 nan 0.000 0.506 43 G N 0.577 109.387 108.800 0.015 0.000 2.828 43 G HA2 0.485 4.445 3.960 -0.000 0.000 0.244 43 G HA3 0.485 4.445 3.960 -0.000 0.000 0.244 43 G C 0.838 175.723 174.900 -0.026 0.000 1.365 43 G CA -0.636 44.474 45.100 0.016 0.000 1.041 43 G HN 0.717 nan 8.290 nan 0.000 0.560 44 M N -1.362 118.201 119.600 -0.063 0.000 2.216 44 M HA 0.359 4.839 4.480 -0.000 0.000 0.264 44 M C -0.197 175.894 176.300 -0.348 0.000 1.080 44 M CA 0.838 55.980 55.300 -0.264 0.000 1.153 44 M CB 0.140 32.485 32.600 -0.425 0.000 1.356 44 M HN 0.242 nan 8.290 nan 0.000 0.432 45 F N 1.668 121.635 119.950 0.028 0.000 2.450 45 F HA 0.259 4.786 4.527 -0.000 0.000 0.332 45 F C 0.187 176.004 175.800 0.028 0.000 1.093 45 F CA -1.526 56.492 58.000 0.029 0.000 1.003 45 F CB 0.687 39.709 39.000 0.037 0.000 1.151 45 F HN 0.231 nan 8.300 nan 0.000 0.474 46 D N 1.542 122.070 120.400 0.212 0.000 2.358 46 D HA 0.073 4.713 4.640 -0.000 0.000 0.244 46 D C 1.113 177.488 176.300 0.125 0.000 1.163 46 D CA -0.518 53.560 54.000 0.130 0.000 0.945 46 D CB 0.658 41.512 40.800 0.090 0.000 1.152 46 D HN 0.429 nan 8.370 nan 0.000 0.451 47 L N 0.445 121.720 121.223 0.087 0.000 2.013 47 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 47 L C 1.291 178.192 176.870 0.052 0.000 1.073 47 L CA 2.081 56.961 54.840 0.066 0.000 0.753 47 L CB -0.822 41.270 42.059 0.055 0.000 0.890 47 L HN 0.408 nan 8.230 nan 0.000 0.432 48 D N -0.479 119.952 120.400 0.052 0.000 2.178 48 D HA -0.174 4.466 4.640 -0.000 0.000 0.201 48 D C 2.127 178.444 176.300 0.028 0.000 0.980 48 D CA 1.362 55.383 54.000 0.035 0.000 0.842 48 D CB -0.025 40.797 40.800 0.037 0.000 0.948 48 D HN 0.567 nan 8.370 nan 0.000 0.472 49 E N 0.303 120.536 120.200 0.055 0.000 2.072 49 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 49 E C 2.210 178.785 176.600 -0.041 0.000 0.985 49 E CA 0.515 56.936 56.400 0.035 0.000 0.801 49 E CB 0.059 29.850 29.700 0.151 0.000 0.750 49 E HN 0.231 nan 8.360 nan 0.000 0.452 50 R N 0.467 120.969 120.500 0.004 0.000 2.081 50 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 50 R C 2.406 178.681 176.300 -0.041 0.000 1.131 50 R CA 1.057 57.147 56.100 -0.017 0.000 0.960 50 R CB -0.330 30.011 30.300 0.068 0.000 0.856 50 R HN 0.188 nan 8.270 nan 0.000 0.436 51 I N 0.724 121.276 120.570 -0.030 0.000 2.179 51 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 51 I C 2.679 178.755 176.117 -0.069 0.000 1.088 51 I CA 1.341 62.608 61.300 -0.055 0.000 1.357 51 I CB -0.474 37.506 38.000 -0.034 0.000 1.051 51 I HN 0.183 nan 8.210 nan 0.000 0.409 52 A N 0.673 123.461 122.820 -0.053 0.000 1.883 52 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 52 A C 2.376 179.916 177.584 -0.074 0.000 1.186 52 A CA 1.951 53.956 52.037 -0.054 0.000 0.624 52 A CB -0.671 18.306 19.000 -0.039 0.000 0.822 52 A HN 0.367 nan 8.150 nan 0.000 0.444 53 M N -0.879 118.659 119.600 -0.103 0.000 2.117 53 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 53 M C 2.118 178.367 176.300 -0.086 0.000 1.065 53 M CA 1.383 56.612 55.300 -0.117 0.000 1.114 53 M CB -0.442 32.041 32.600 -0.196 0.000 1.361 53 M HN 0.273 nan 8.290 nan 0.000 0.408 54 V N 0.590 120.442 119.914 -0.103 0.000 2.307 54 V HA -0.259 3.861 4.120 -0.000 0.000 0.245 54 V C 2.203 178.232 176.094 -0.109 0.000 1.045 54 V CA 1.750 63.975 62.300 -0.124 0.000 1.024 54 V CB -0.693 30.970 31.823 -0.265 0.000 0.651 54 V HN 0.443 nan 8.190 nan 0.000 0.449 55 K N 0.025 120.362 120.400 -0.105 0.000 2.032 55 K HA -0.230 4.090 4.320 -0.000 0.000 0.209 55 K C 2.134 178.710 176.600 -0.041 0.000 1.048 55 K CA 1.890 58.128 56.287 -0.081 0.000 0.927 55 K CB -0.257 32.203 32.500 -0.068 0.000 0.712 55 K HN 0.534 nan 8.250 nan 0.000 0.441 56 E N 0.348 120.526 120.200 -0.036 0.000 2.160 56 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 56 E C 1.643 178.247 176.600 0.007 0.000 0.991 56 E CA 1.088 57.477 56.400 -0.018 0.000 0.810 56 E CB 0.083 29.765 29.700 -0.030 0.000 0.742 56 E HN 0.128 nan 8.360 nan 0.000 0.466 57 S N -0.424 115.286 115.700 0.016 0.000 2.558 57 S HA -0.023 4.447 4.470 -0.000 0.000 0.217 57 S C 1.273 175.978 174.600 0.174 0.000 0.975 57 S CA 0.958 59.197 58.200 0.065 0.000 0.912 57 S CB 0.422 63.654 63.200 0.052 0.000 0.776 57 S HN 0.362 nan 8.310 nan 0.000 0.526 58 T N -1.383 113.242 114.554 0.119 0.000 3.337 58 T HA 0.090 4.440 4.350 -0.000 0.000 0.299 58 T C 1.327 176.041 174.700 0.023 0.000 0.998 58 T CA 0.236 62.376 62.100 0.066 0.000 0.948 58 T CB -0.150 68.664 68.868 -0.090 0.000 1.170 58 T HN 0.252 nan 8.240 nan 0.000 0.508 59 T N 0.157 114.792 114.554 0.135 0.000 3.007 59 T HA -0.176 4.174 4.350 -0.000 0.000 0.270 59 T C 1.720 176.475 174.700 0.091 0.000 1.107 59 T CA 1.232 63.376 62.100 0.074 0.000 1.118 59 T CB -0.777 68.129 68.868 0.064 0.000 0.889 59 T HN 0.731 nan 8.240 nan 0.000 0.506 60 H N 0.605 119.668 119.070 -0.012 0.000 2.539 60 H HA 0.342 4.898 4.556 -0.000 0.000 0.267 60 H C 0.321 175.648 175.328 -0.002 0.000 0.982 60 H CA -0.531 55.514 56.048 -0.004 0.000 1.146 60 H CB -0.465 29.299 29.762 0.003 0.000 1.382 60 H HN 0.370 nan 8.280 nan 0.000 0.577 61 L N 3.651 124.667 121.223 -0.346 0.000 2.313 61 L HA 0.258 4.598 4.340 -0.000 0.000 0.273 61 L C -1.560 175.224 176.870 -0.143 0.000 1.028 61 L CA -1.789 52.885 54.840 -0.277 0.000 0.871 61 L CB 1.835 43.684 42.059 -0.350 0.000 1.242 61 L HN -0.045 nan 8.230 nan 0.000 0.434 62 P HA -0.093 nan 4.420 nan 0.000 0.225 62 P C 0.506 177.771 177.300 -0.058 0.000 1.156 62 P CA 0.913 63.978 63.100 -0.058 0.000 0.787 62 P CB 0.154 31.833 31.700 -0.035 0.000 0.802 63 N N -0.235 118.428 118.700 -0.061 0.000 2.276 63 N HA 0.059 4.799 4.740 -0.000 0.000 0.212 63 N C 0.061 175.531 175.510 -0.068 0.000 1.127 63 N CA -0.259 52.761 53.050 -0.050 0.000 0.834 63 N CB -0.407 38.063 38.487 -0.028 0.000 1.014 63 N HN 0.221 nan 8.380 nan 0.000 0.491 64 L N 1.106 122.268 121.223 -0.101 0.000 2.329 64 L HA 0.529 4.869 4.340 -0.000 0.000 0.279 64 L C -0.528 176.256 176.870 -0.143 0.000 1.014 64 L CA -0.885 53.870 54.840 -0.141 0.000 0.814 64 L CB 1.226 43.166 42.059 -0.199 0.000 1.257 64 L HN 0.173 nan 8.230 nan 0.000 0.424 65 R N 3.378 123.792 120.500 -0.143 0.000 2.837 65 R HA 0.775 5.114 4.340 -0.000 0.000 0.271 65 R C -1.915 174.293 176.300 -0.154 0.000 0.993 65 R CA -0.969 55.054 56.100 -0.128 0.000 0.931 65 R CB 1.782 32.035 30.300 -0.078 0.000 1.206 65 R HN 0.350 nan 8.270 nan 0.000 0.474 66 V N 1.874 121.703 119.914 -0.141 0.000 2.398 66 V HA 0.375 4.495 4.120 -0.000 0.000 0.286 66 V C -0.325 175.737 176.094 -0.054 0.000 1.026 66 V CA -0.576 61.632 62.300 -0.153 0.000 0.868 66 V CB 1.216 32.925 31.823 -0.189 0.000 0.982 66 V HN 0.713 nan 8.190 nan 0.000 0.443 67 Q N 2.423 122.230 119.800 0.012 0.000 2.451 67 Q HA 0.647 4.987 4.340 -0.000 0.000 0.281 67 Q C -1.399 174.642 176.000 0.067 0.000 1.099 67 Q CA -0.910 54.958 55.803 0.108 0.000 0.806 67 Q CB 3.125 32.025 28.738 0.269 0.000 1.419 67 Q HN 0.544 nan 8.270 nan 0.000 0.427 68 V N 0.954 120.906 119.914 0.064 0.000 2.498 68 V HA 0.559 4.678 4.120 -0.000 0.000 0.279 68 V C 0.391 176.466 176.094 -0.031 0.000 1.048 68 V CA -0.311 61.952 62.300 -0.062 0.000 0.967 68 V CB 1.128 32.897 31.823 -0.090 0.000 0.988 68 V HN 0.841 nan 8.190 nan 0.000 0.473 69 G N 1.788 110.433 108.800 -0.259 0.000 2.417 69 G HA2 0.558 4.518 3.960 -0.000 0.000 0.334 69 G HA3 0.558 4.518 3.960 -0.000 0.000 0.334 69 G C -0.044 174.673 174.900 -0.305 0.000 1.150 69 G CA -0.248 44.754 45.100 -0.164 0.000 0.923 69 G HN 0.768 nan 8.290 nan 0.000 0.485 70 H N 0.410 119.539 119.070 0.097 0.000 3.535 70 H HA 0.246 4.802 4.556 -0.000 0.000 0.260 70 H C 1.214 176.573 175.328 0.051 0.000 1.173 70 H CA 0.594 56.678 56.048 0.060 0.000 1.168 70 H CB 1.602 31.401 29.762 0.063 0.000 1.568 70 H HN 0.659 nan 8.280 nan 0.000 0.602 71 G N 0.167 109.061 108.800 0.157 0.000 3.310 71 G HA2 0.365 4.325 3.960 -0.000 0.000 0.174 71 G HA3 0.365 4.325 3.960 -0.000 0.000 0.174 71 G C -0.681 174.265 174.900 0.076 0.000 1.097 71 G CA -0.642 44.523 45.100 0.108 0.000 0.795 71 G HN 0.023 nan 8.290 nan 0.000 0.670 72 L N 1.351 122.619 121.223 0.074 0.000 2.416 72 L HA 0.153 4.493 4.340 -0.000 0.000 0.272 72 L C 2.010 178.924 176.870 0.074 0.000 1.161 72 L CA -0.332 54.543 54.840 0.058 0.000 0.845 72 L CB 1.673 43.763 42.059 0.052 0.000 1.119 72 L HN 0.255 nan 8.230 nan 0.000 0.464 73 V N 5.075 125.012 119.914 0.038 0.000 2.380 73 V HA -0.236 3.884 4.120 -0.000 0.000 0.251 73 V C 2.116 178.269 176.094 0.098 0.000 1.063 73 V CA 2.498 64.822 62.300 0.041 0.000 1.055 73 V CB 0.170 31.983 31.823 -0.017 0.000 0.657 73 V HN 0.770 nan 8.190 nan 0.000 0.455 74 V N -1.943 118.008 119.914 0.062 0.000 2.515 74 V HA -0.162 3.958 4.120 -0.000 0.000 0.250 74 V C 2.237 178.373 176.094 0.069 0.000 1.058 74 V CA 2.293 64.625 62.300 0.054 0.000 1.064 74 V CB -1.134 30.703 31.823 0.024 0.000 0.675 74 V HN 0.499 nan 8.190 nan 0.000 0.461 75 D N -0.024 120.425 120.400 0.082 0.000 2.144 75 D HA -0.093 4.546 4.640 -0.000 0.000 0.200 75 D C 1.777 178.132 176.300 0.093 0.000 0.978 75 D CA 1.520 55.563 54.000 0.072 0.000 0.833 75 D CB -0.328 40.516 40.800 0.073 0.000 0.961 75 D HN 0.566 nan 8.370 nan 0.000 0.470 76 F N 1.179 121.127 119.950 -0.004 0.000 2.134 76 F HA -0.212 4.315 4.527 -0.000 0.000 0.299 76 F C 2.199 177.988 175.800 -0.018 0.000 1.097 76 F CA 0.962 58.956 58.000 -0.010 0.000 1.264 76 F CB -0.115 38.876 39.000 -0.015 0.000 1.001 76 F HN -0.223 nan 8.300 nan 0.000 0.479 77 V N 1.031 121.070 119.914 0.207 0.000 2.282 77 V HA -0.334 3.786 4.120 -0.000 0.000 0.249 77 V C 2.576 178.659 176.094 -0.017 0.000 1.057 77 V CA 2.076 64.430 62.300 0.090 0.000 1.032 77 V CB -0.669 31.200 31.823 0.077 0.000 0.645 77 V HN 0.273 nan 8.190 nan 0.000 0.447 78 R N 0.709 121.201 120.500 -0.014 0.000 2.092 78 R HA -0.068 4.272 4.340 -0.000 0.000 0.231 78 R C 2.627 178.880 176.300 -0.078 0.000 1.119 78 R CA 1.643 57.723 56.100 -0.033 0.000 0.970 78 R CB -1.258 29.033 30.300 -0.015 0.000 0.864 78 R HN 0.734 nan 8.270 nan 0.000 0.440 79 S N 0.425 116.051 115.700 -0.124 0.000 2.406 79 S HA -0.116 4.354 4.470 -0.000 0.000 0.228 79 S C 2.310 176.770 174.600 -0.233 0.000 1.020 79 S CA 1.023 59.123 58.200 -0.166 0.000 0.965 79 S CB -0.644 62.452 63.200 -0.172 0.000 0.798 79 S HN 0.524 nan 8.310 nan 0.000 0.488 80 C N 0.260 119.361 119.300 -0.332 0.000 2.626 80 C HA 0.705 5.165 4.460 -0.000 0.000 0.266 80 C C 1.965 176.859 174.990 -0.159 0.000 1.317 80 C CA -0.575 58.258 59.018 -0.309 0.000 1.716 80 C CB -1.326 26.136 27.740 -0.463 0.000 1.819 80 C HN 0.950 nan 8.230 nan 0.000 0.578 81 G N 1.013 109.745 108.800 -0.112 0.000 2.160 81 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.251 81 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.251 81 G C -0.036 174.845 174.900 -0.031 0.000 1.008 81 G CA 0.608 45.674 45.100 -0.056 0.000 0.724 81 G HN 0.459 nan 8.290 nan 0.000 0.514 82 M N -0.281 119.298 119.600 -0.036 0.000 2.114 82 M HA 0.513 4.993 4.480 -0.000 0.000 0.280 82 M C 1.824 178.136 176.300 0.020 0.000 1.209 82 M CA 0.815 56.110 55.300 -0.009 0.000 1.044 82 M CB 0.318 32.909 32.600 -0.016 0.000 1.404 82 M HN 0.534 nan 8.290 nan 0.000 0.499 83 T N -3.113 111.466 114.554 0.041 0.000 2.969 83 T HA 0.654 5.004 4.350 -0.000 0.000 0.258 83 T C 0.207 174.962 174.700 0.092 0.000 0.962 83 T CA 0.178 62.330 62.100 0.087 0.000 0.903 83 T CB 0.345 69.309 68.868 0.160 0.000 1.177 83 T HN 0.737 nan 8.240 nan 0.000 0.511 84 A N 0.559 123.403 122.820 0.040 0.000 2.609 84 A HA 0.806 5.126 4.320 -0.000 0.000 0.291 84 A C -1.723 175.830 177.584 -0.051 0.000 1.096 84 A CA -0.986 51.080 52.037 0.048 0.000 0.684 84 A CB 1.123 20.269 19.000 0.243 0.000 1.282 84 A HN 0.352 nan 8.150 nan 0.000 0.412 85 I N 0.643 121.185 120.570 -0.047 0.000 2.441 85 I HA 0.522 4.691 4.170 -0.000 0.000 0.295 85 I C -0.862 175.216 176.117 -0.065 0.000 0.994 85 I CA -0.940 60.316 61.300 -0.074 0.000 1.144 85 I CB 2.011 39.959 38.000 -0.087 0.000 1.314 85 I HN 0.303 nan 8.210 nan 0.000 0.445 86 V N 6.345 126.226 119.914 -0.055 0.000 2.448 86 V HA 0.480 4.600 4.120 -0.000 0.000 0.295 86 V C -0.319 175.799 176.094 0.040 0.000 1.025 86 V CA -0.758 61.547 62.300 0.008 0.000 0.859 86 V CB 1.680 33.516 31.823 0.022 0.000 0.988 86 V HN 0.540 nan 8.190 nan 0.000 0.431 87 K N 3.037 123.453 120.400 0.027 0.000 2.324 87 K HA 0.600 4.920 4.320 -0.000 0.000 0.253 87 K C 0.148 176.903 176.600 0.258 0.000 0.932 87 K CA -0.366 56.010 56.287 0.149 0.000 0.799 87 K CB 2.327 34.939 32.500 0.186 0.000 1.154 87 K HN 0.812 nan 8.250 nan 0.000 0.425 88 G N 2.159 111.098 108.800 0.231 0.000 2.444 88 G HA2 0.523 4.483 3.960 -0.000 0.000 0.268 88 G HA3 0.523 4.483 3.960 -0.000 0.000 0.268 88 G C -0.423 174.591 174.900 0.190 0.000 1.203 88 G CA -0.571 44.642 45.100 0.188 0.000 0.835 88 G HN 0.372 nan 8.290 nan 0.000 0.543 89 L N 1.174 122.471 121.223 0.123 0.000 2.329 89 L HA 0.748 5.088 4.340 -0.000 0.000 0.279 89 L C 0.481 177.354 176.870 0.006 0.000 1.014 89 L CA -0.949 53.913 54.840 0.036 0.000 0.814 89 L CB 1.948 43.957 42.059 -0.083 0.000 1.257 89 L HN 0.835 nan 8.230 nan 0.000 0.424 90 R N -0.093 120.407 120.500 -0.001 0.000 2.846 90 R HA 0.577 4.917 4.340 -0.000 0.000 0.263 90 R C -1.055 175.251 176.300 0.010 0.000 1.080 90 R CA -0.902 55.199 56.100 0.002 0.000 0.961 90 R CB 0.866 31.163 30.300 -0.005 0.000 1.231 90 R HN 0.295 nan 8.270 nan 0.000 0.465 91 T N 0.718 115.295 114.554 0.039 0.000 2.817 91 T HA 0.341 4.691 4.350 -0.000 0.000 0.295 91 T C 1.130 175.861 174.700 0.053 0.000 0.958 91 T CA 1.251 63.381 62.100 0.051 0.000 1.157 91 T CB 0.662 69.584 68.868 0.091 0.000 0.898 91 T HN 0.923 nan 8.240 nan 0.000 0.536 92 G N 3.263 112.088 108.800 0.041 0.000 2.194 92 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.236 92 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.236 92 G C 0.386 175.318 174.900 0.053 0.000 0.987 92 G CA -0.137 44.991 45.100 0.046 0.000 0.635 92 G HN 0.795 nan 8.290 nan 0.000 0.520 93 T N 1.663 116.250 114.554 0.054 0.000 2.934 93 T HA 0.322 4.672 4.350 -0.000 0.000 0.306 93 T C 0.207 174.975 174.700 0.113 0.000 1.042 93 T CA 0.742 62.894 62.100 0.085 0.000 1.145 93 T CB 1.122 70.039 68.868 0.082 0.000 0.982 93 T HN 0.255 nan 8.240 nan 0.000 0.544 94 D N 2.529 123.009 120.400 0.134 0.000 2.508 94 D HA 0.046 4.686 4.640 -0.000 0.000 0.224 94 D C 0.588 177.002 176.300 0.190 0.000 1.171 94 D CA -0.531 53.556 54.000 0.146 0.000 1.006 94 D CB -0.290 40.593 40.800 0.139 0.000 1.073 94 D HN 0.418 nan 8.370 nan 0.000 0.513 95 F N 2.681 122.620 119.950 -0.019 0.000 2.234 95 F HA -0.079 4.448 4.527 -0.000 0.000 0.299 95 F C 1.674 177.418 175.800 -0.093 0.000 1.087 95 F CA 1.118 59.054 58.000 -0.107 0.000 1.340 95 F CB 0.198 39.111 39.000 -0.146 0.000 1.031 95 F HN 0.265 nan 8.300 nan 0.000 0.500 96 E N -1.072 119.079 120.200 -0.081 0.000 2.110 96 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 96 E C 1.939 178.487 176.600 -0.087 0.000 0.988 96 E CA 1.574 57.881 56.400 -0.154 0.000 0.804 96 E CB -0.723 28.957 29.700 -0.033 0.000 0.745 96 E HN 0.536 nan 8.360 nan 0.000 0.458 97 Y N 1.702 121.940 120.300 -0.104 0.000 2.263 97 Y HA -0.126 4.424 4.550 -0.000 0.000 0.292 97 Y C 1.855 177.720 175.900 -0.058 0.000 1.130 97 Y CA 1.234 59.296 58.100 -0.063 0.000 1.179 97 Y CB 0.156 38.604 38.460 -0.019 0.000 0.998 97 Y HN -0.042 nan 8.280 nan 0.000 0.532 98 E N 0.284 120.412 120.200 -0.121 0.000 2.085 98 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 98 E C 2.324 178.825 176.600 -0.166 0.000 0.994 98 E CA 1.485 57.822 56.400 -0.105 0.000 0.801 98 E CB -0.512 29.218 29.700 0.050 0.000 0.743 98 E HN 0.514 nan 8.360 nan 0.000 0.453 99 L N 0.743 121.700 121.223 -0.444 0.000 2.083 99 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 99 L C 2.862 179.616 176.870 -0.194 0.000 1.083 99 L CA 1.161 55.779 54.840 -0.369 0.000 0.752 99 L CB -0.399 41.316 42.059 -0.573 0.000 0.899 99 L HN 0.172 nan 8.230 nan 0.000 0.433 100 Q N 0.050 119.722 119.800 -0.213 0.000 2.050 100 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 100 Q C 2.370 178.256 176.000 -0.189 0.000 0.980 100 Q CA 1.689 57.395 55.803 -0.163 0.000 0.840 100 Q CB -0.025 28.652 28.738 -0.101 0.000 0.898 100 Q HN 0.481 nan 8.270 nan 0.000 0.424 101 M N -0.314 119.093 119.600 -0.321 0.000 2.117 101 M HA -0.176 4.304 4.480 -0.000 0.000 0.262 101 M C 2.314 178.548 176.300 -0.109 0.000 1.065 101 M CA 1.430 56.576 55.300 -0.257 0.000 1.114 101 M CB -0.334 32.053 32.600 -0.355 0.000 1.361 101 M HN 0.314 nan 8.290 nan 0.000 0.408 102 A N -0.075 122.716 122.820 -0.047 0.000 1.902 102 A HA -0.179 4.140 4.320 -0.000 0.000 0.217 102 A C 2.098 179.666 177.584 -0.026 0.000 1.181 102 A CA 1.321 53.352 52.037 -0.009 0.000 0.623 102 A CB -0.558 18.515 19.000 0.122 0.000 0.818 102 A HN 0.462 nan 8.150 nan 0.000 0.443 103 Q N -1.513 118.269 119.800 -0.031 0.000 2.119 103 Q HA -0.156 4.184 4.340 -0.000 0.000 0.201 103 Q C 2.047 178.050 176.000 0.005 0.000 0.972 103 Q CA 1.676 57.467 55.803 -0.019 0.000 0.847 103 Q CB -0.441 28.274 28.738 -0.038 0.000 0.903 103 Q HN 0.695 nan 8.270 nan 0.000 0.433 104 M N 1.411 121.002 119.600 -0.015 0.000 2.086 104 M HA -0.114 4.366 4.480 -0.000 0.000 0.261 104 M C 1.331 177.662 176.300 0.051 0.000 1.067 104 M CA 1.458 56.771 55.300 0.022 0.000 1.116 104 M CB -0.304 32.289 32.600 -0.012 0.000 1.348 104 M HN 0.026 nan 8.290 nan 0.000 0.407 105 N N 0.173 118.875 118.700 0.004 0.000 2.166 105 N HA -0.171 4.568 4.740 -0.000 0.000 0.186 105 N C 1.682 177.193 175.510 0.001 0.000 1.019 105 N CA 1.296 54.344 53.050 -0.003 0.000 0.856 105 N CB -0.421 38.047 38.487 -0.030 0.000 0.993 105 N HN 0.329 nan 8.380 nan 0.000 0.426 106 K N 0.468 120.870 120.400 0.002 0.000 2.057 106 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 106 K C 2.037 178.654 176.600 0.029 0.000 1.050 106 K CA 1.242 57.529 56.287 0.001 0.000 0.935 106 K CB -0.486 32.010 32.500 -0.008 0.000 0.715 106 K HN 0.278 nan 8.250 nan 0.000 0.439 107 H N 0.543 119.598 119.070 -0.025 0.000 2.321 107 H HA -0.058 4.498 4.556 -0.000 0.000 0.300 107 H C 1.752 177.073 175.328 -0.012 0.000 1.087 107 H CA 2.462 58.500 56.048 -0.017 0.000 1.319 107 H CB -0.172 29.581 29.762 -0.016 0.000 1.379 107 H HN 0.371 nan 8.280 nan 0.000 0.501 108 I N -2.873 117.666 120.570 -0.053 0.000 2.761 108 I HA 0.221 4.391 4.170 -0.000 0.000 0.261 108 I C 1.779 177.841 176.117 -0.091 0.000 1.198 108 I CA 1.357 62.598 61.300 -0.098 0.000 1.482 108 I CB 0.122 38.133 38.000 0.018 0.000 1.100 108 I HN 0.315 nan 8.210 nan 0.000 0.445 109 A N 0.406 123.189 122.820 -0.061 0.000 2.664 109 A HA 0.540 4.860 4.320 -0.000 0.000 0.222 109 A C 1.586 179.149 177.584 -0.035 0.000 1.320 109 A CA 0.448 52.460 52.037 -0.041 0.000 1.029 109 A CB 0.118 19.108 19.000 -0.016 0.000 1.318 109 A HN 0.722 nan 8.150 nan 0.000 0.589 110 G N -0.507 108.269 108.800 -0.040 0.000 2.148 110 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.254 110 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.254 110 G C 0.187 175.076 174.900 -0.018 0.000 0.981 110 G CA 0.280 45.363 45.100 -0.028 0.000 0.670 110 G HN 1.007 nan 8.290 nan 0.000 0.528 111 V N 1.670 121.571 119.914 -0.021 0.000 2.461 111 V HA 0.347 4.467 4.120 -0.000 0.000 0.275 111 V C 0.291 176.349 176.094 -0.060 0.000 1.047 111 V CA -0.745 61.541 62.300 -0.022 0.000 0.955 111 V CB 1.404 33.218 31.823 -0.015 0.000 0.988 111 V HN 0.272 nan 8.190 nan 0.000 0.471 112 D N 2.866 123.218 120.400 -0.081 0.000 2.304 112 D HA 0.368 5.007 4.640 -0.000 0.000 0.247 112 D C 0.037 176.161 176.300 -0.293 0.000 1.089 112 D CA 0.075 53.945 54.000 -0.216 0.000 0.910 112 D CB 1.591 42.219 40.800 -0.287 0.000 1.199 112 D HN 0.502 nan 8.370 nan 0.000 0.426 113 T N 1.714 116.010 114.554 -0.430 0.000 2.807 113 T HA 0.435 4.785 4.350 -0.000 0.000 0.279 113 T C -0.376 173.888 174.700 -0.728 0.000 0.993 113 T CA -0.498 61.306 62.100 -0.494 0.000 0.970 113 T CB 0.417 68.987 68.868 -0.497 0.000 0.950 113 T HN 0.075 nan 8.240 nan 0.000 0.441 114 F N 2.416 122.179 119.950 -0.313 0.000 2.436 114 F HA 0.634 5.161 4.527 -0.000 0.000 0.340 114 F C -0.294 175.309 175.800 -0.327 0.000 1.113 114 F CA -1.086 56.800 58.000 -0.189 0.000 1.022 114 F CB 1.071 40.097 39.000 0.043 0.000 1.128 114 F HN 0.444 nan 8.300 nan 0.000 0.466 115 F N 2.412 122.543 119.950 0.301 0.000 2.443 115 F HA 0.682 5.209 4.527 -0.000 0.000 0.335 115 F C -0.185 175.721 175.800 0.177 0.000 1.104 115 F CA -1.228 56.905 58.000 0.222 0.000 1.013 115 F CB 1.762 40.902 39.000 0.233 0.000 1.136 115 F HN 0.205 nan 8.300 nan 0.000 0.470 116 V N 0.167 120.264 119.914 0.306 0.000 2.686 116 V HA 0.891 5.011 4.120 -0.000 0.000 0.306 116 V C -0.384 175.787 176.094 0.128 0.000 1.065 116 V CA -1.393 61.023 62.300 0.193 0.000 0.894 116 V CB 1.014 32.932 31.823 0.158 0.000 1.004 116 V HN 0.984 nan 8.190 nan 0.000 0.424 117 A N 3.344 126.209 122.820 0.074 0.000 2.454 117 A HA 0.583 4.903 4.320 -0.000 0.000 0.260 117 A C 0.725 178.332 177.584 0.038 0.000 1.106 117 A CA 0.134 52.190 52.037 0.031 0.000 0.780 117 A CB -0.295 18.706 19.000 0.002 0.000 1.044 117 A HN 1.054 nan 8.150 nan 0.000 0.498 118 T N 2.385 116.958 114.554 0.031 0.000 2.900 118 T HA 0.396 4.746 4.350 -0.000 0.000 0.307 118 T C 0.993 175.711 174.700 0.029 0.000 1.065 118 T CA 0.547 62.667 62.100 0.034 0.000 1.105 118 T CB 0.573 69.451 68.868 0.015 0.000 0.979 118 T HN 1.149 nan 8.240 nan 0.000 0.544 119 A N 4.130 126.977 122.820 0.045 0.000 2.561 119 A HA 0.213 4.533 4.320 -0.000 0.000 0.234 119 A C -1.018 176.537 177.584 -0.049 0.000 1.055 119 A CA -0.987 51.049 52.037 -0.002 0.000 0.756 119 A CB -0.365 18.631 19.000 -0.007 0.000 0.986 119 A HN 0.573 nan 8.150 nan 0.000 0.505 120 P HA -0.240 nan 4.420 nan 0.000 0.216 120 P C 1.454 178.716 177.300 -0.063 0.000 1.150 120 P CA 1.961 65.044 63.100 -0.029 0.000 0.843 120 P CB -0.028 31.660 31.700 -0.018 0.000 0.787 121 R N -1.419 118.945 120.500 -0.226 0.000 2.189 121 R HA -0.106 4.234 4.340 -0.000 0.000 0.223 121 R C 1.116 177.098 176.300 -0.531 0.000 1.092 121 R CA 1.461 57.347 56.100 -0.356 0.000 0.989 121 R CB -1.202 28.767 30.300 -0.551 0.000 0.876 121 R HN 0.280 nan 8.270 nan 0.000 0.457 122 Y N 1.054 121.224 120.300 -0.218 0.000 2.555 122 Y HA 0.204 4.754 4.550 -0.000 0.000 0.259 122 Y C 1.639 177.339 175.900 -0.335 0.000 1.179 122 Y CA -0.311 57.588 58.100 -0.335 0.000 1.230 122 Y CB 0.959 39.288 38.460 -0.219 0.000 1.146 122 Y HN 0.215 nan 8.280 nan 0.000 0.526 123 S N -0.188 115.428 115.700 -0.140 0.000 2.562 123 S HA -0.084 4.386 4.470 -0.000 0.000 0.221 123 S C 0.873 175.494 174.600 0.035 0.000 0.975 123 S CA 0.238 58.427 58.200 -0.019 0.000 0.918 123 S CB -0.922 62.314 63.200 0.061 0.000 0.772 123 S HN 0.543 nan 8.310 nan 0.000 0.531 124 F N -0.806 119.154 119.950 0.016 0.000 2.746 124 F HA 0.618 5.145 4.527 -0.000 0.000 0.320 124 F C 0.136 175.943 175.800 0.010 0.000 1.097 124 F CA -1.065 56.940 58.000 0.008 0.000 1.195 124 F CB -0.144 38.858 39.000 0.004 0.000 1.056 124 F HN 0.055 nan 8.300 nan 0.000 0.562 125 V N 2.494 122.229 119.914 -0.298 0.000 2.649 125 V HA 0.682 4.802 4.120 -0.000 0.000 0.292 125 V C 0.011 176.041 176.094 -0.107 0.000 1.055 125 V CA 0.106 62.310 62.300 -0.160 0.000 1.023 125 V CB 1.360 33.049 31.823 -0.223 0.000 0.992 125 V HN 0.563 nan 8.190 nan 0.000 0.480 126 S N 3.419 119.092 115.700 -0.045 0.000 2.627 126 S HA 0.448 4.918 4.470 -0.000 0.000 0.283 126 S C 0.718 175.322 174.600 0.007 0.000 1.127 126 S CA -0.036 58.140 58.200 -0.041 0.000 0.863 126 S CB 1.704 64.909 63.200 0.008 0.000 1.121 126 S HN 0.640 nan 8.310 nan 0.000 0.479 127 S N 1.484 117.218 115.700 0.057 0.000 2.359 127 S HA -0.101 4.369 4.470 -0.000 0.000 0.224 127 S C 1.988 176.642 174.600 0.091 0.000 1.035 127 S CA 1.872 60.140 58.200 0.113 0.000 1.018 127 S CB -0.710 62.592 63.200 0.169 0.000 0.876 127 S HN 0.724 nan 8.310 nan 0.000 0.448 128 S N 1.381 117.123 115.700 0.070 0.000 2.356 128 S HA -0.017 4.453 4.470 -0.000 0.000 0.223 128 S C 1.806 176.438 174.600 0.053 0.000 1.032 128 S CA 0.911 59.145 58.200 0.056 0.000 1.005 128 S CB -0.408 62.817 63.200 0.041 0.000 0.867 128 S HN 0.270 nan 8.310 nan 0.000 0.449 129 L N 1.643 122.898 121.223 0.053 0.000 2.109 129 L HA 0.136 4.476 4.340 -0.000 0.000 0.207 129 L C 2.358 179.266 176.870 0.063 0.000 1.086 129 L CA 1.473 56.347 54.840 0.057 0.000 0.760 129 L CB -1.050 41.050 42.059 0.068 0.000 0.910 129 L HN 0.248 nan 8.230 nan 0.000 0.437 130 A N -0.607 122.250 122.820 0.063 0.000 1.883 130 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 130 A C 2.342 179.971 177.584 0.075 0.000 1.186 130 A CA 1.991 54.069 52.037 0.067 0.000 0.624 130 A CB -0.476 18.559 19.000 0.059 0.000 0.822 130 A HN 0.453 nan 8.150 nan 0.000 0.444 131 K N -0.707 119.742 120.400 0.081 0.000 2.026 131 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 131 K C 2.186 178.814 176.600 0.046 0.000 1.048 131 K CA 1.605 57.935 56.287 0.072 0.000 0.929 131 K CB -0.176 32.364 32.500 0.068 0.000 0.713 131 K HN 0.712 nan 8.250 nan 0.000 0.439 132 E N 0.729 120.954 120.200 0.042 0.000 2.058 132 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 132 E C 1.936 178.556 176.600 0.033 0.000 0.997 132 E CA 1.349 57.767 56.400 0.031 0.000 0.801 132 E CB 0.140 29.858 29.700 0.030 0.000 0.746 132 E HN 0.028 nan 8.360 nan 0.000 0.450 133 V N 1.135 121.076 119.914 0.044 0.000 2.307 133 V HA -0.245 3.874 4.120 -0.000 0.000 0.245 133 V C 2.459 178.578 176.094 0.042 0.000 1.045 133 V CA 1.801 64.128 62.300 0.045 0.000 1.024 133 V CB -0.772 31.086 31.823 0.059 0.000 0.651 133 V HN 0.463 nan 8.190 nan 0.000 0.449 134 A N -0.476 122.373 122.820 0.049 0.000 1.902 134 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 134 A C 2.157 179.762 177.584 0.035 0.000 1.181 134 A CA 1.909 53.974 52.037 0.048 0.000 0.623 134 A CB -0.444 18.594 19.000 0.064 0.000 0.818 134 A HN 0.419 nan 8.150 nan 0.000 0.443 135 M N -0.709 118.907 119.600 0.028 0.000 2.476 135 M HA 0.115 4.595 4.480 -0.000 0.000 0.262 135 M C 1.318 177.625 176.300 0.013 0.000 1.079 135 M CA 0.941 56.249 55.300 0.014 0.000 1.104 135 M CB -0.965 31.637 32.600 0.003 0.000 1.409 135 M HN 0.341 nan 8.290 nan 0.000 0.467 136 L N -0.810 120.424 121.223 0.018 0.000 2.628 136 L HA 0.237 4.577 4.340 -0.000 0.000 0.229 136 L C 1.218 178.098 176.870 0.017 0.000 1.137 136 L CA 0.122 54.971 54.840 0.015 0.000 0.909 136 L CB -0.184 41.884 42.059 0.015 0.000 1.137 136 L HN 0.536 nan 8.230 nan 0.000 0.470 137 G N -0.317 108.495 108.800 0.021 0.000 2.175 137 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 137 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 137 G C 0.553 175.469 174.900 0.026 0.000 0.982 137 G CA -0.229 44.884 45.100 0.022 0.000 0.641 137 G HN 0.493 nan 8.290 nan 0.000 0.527 138 G N -0.437 108.382 108.800 0.030 0.000 2.539 138 G HA2 0.454 4.414 3.960 -0.000 0.000 0.258 138 G HA3 0.454 4.414 3.960 -0.000 0.000 0.258 138 G C -0.606 174.319 174.900 0.042 0.000 1.202 138 G CA 0.326 45.447 45.100 0.036 0.000 0.851 138 G HN 0.213 nan 8.290 nan 0.000 0.556 139 D N 0.754 121.181 120.400 0.045 0.000 2.428 139 D HA 0.206 4.846 4.640 -0.000 0.000 0.221 139 D C 1.056 177.394 176.300 0.064 0.000 1.123 139 D CA -0.571 53.458 54.000 0.049 0.000 0.869 139 D CB 1.115 41.941 40.800 0.043 0.000 1.032 139 D HN 0.159 nan 8.370 nan 0.000 0.506 140 V N 1.708 121.660 119.914 0.064 0.000 3.177 140 V HA 0.123 4.243 4.120 -0.000 0.000 0.342 140 V C 1.652 177.779 176.094 0.054 0.000 1.379 140 V CA 0.363 62.705 62.300 0.071 0.000 1.191 140 V CB -0.420 31.444 31.823 0.069 0.000 1.167 140 V HN 0.420 nan 8.190 nan 0.000 0.471 141 S N 0.578 116.308 115.700 0.050 0.000 2.419 141 S HA -0.172 4.298 4.470 -0.000 0.000 0.233 141 S C 1.492 176.115 174.600 0.038 0.000 1.016 141 S CA 1.534 59.756 58.200 0.037 0.000 0.974 141 S CB -0.519 62.702 63.200 0.034 0.000 0.786 141 S HN 0.745 nan 8.310 nan 0.000 0.492 142 E N 0.743 120.979 120.200 0.060 0.000 2.482 142 E HA 0.143 4.493 4.350 -0.000 0.000 0.196 142 E C 1.170 177.839 176.600 0.116 0.000 1.047 142 E CA 0.454 56.905 56.400 0.085 0.000 0.869 142 E CB -0.159 29.599 29.700 0.097 0.000 0.836 142 E HN 0.608 nan 8.360 nan 0.000 0.520 143 L N 0.221 121.475 121.223 0.052 0.000 2.693 143 L HA 0.282 4.622 4.340 -0.000 0.000 0.235 143 L C 0.269 177.065 176.870 -0.124 0.000 1.127 143 L CA 0.031 54.868 54.840 -0.006 0.000 0.914 143 L CB 0.378 42.414 42.059 -0.037 0.000 1.193 143 L HN -0.021 nan 8.230 nan 0.000 0.502 144 L N -0.503 120.669 121.223 -0.086 0.000 2.371 144 L HA 0.542 4.882 4.340 -0.000 0.000 0.262 144 L C -2.524 174.293 176.870 -0.089 0.000 1.006 144 L CA -2.057 52.727 54.840 -0.093 0.000 0.818 144 L CB 2.134 44.173 42.059 -0.034 0.000 1.354 144 L HN -0.304 nan 8.230 nan 0.000 0.415 145 P HA -0.012 nan 4.420 nan 0.000 0.267 145 P C 0.215 177.487 177.300 -0.046 0.000 1.200 145 P CA -0.031 63.026 63.100 -0.072 0.000 0.772 145 P CB 0.791 32.455 31.700 -0.061 0.000 0.855 146 E N 4.645 124.823 120.200 -0.036 0.000 2.085 146 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 146 E C -0.872 175.716 176.600 -0.020 0.000 0.994 146 E CA 2.305 58.692 56.400 -0.021 0.000 0.801 146 E CB -1.937 27.753 29.700 -0.017 0.000 0.743 146 E HN 0.402 nan 8.360 nan 0.000 0.453 147 P HA -0.095 nan 4.420 nan 0.000 0.220 147 P C 1.289 178.560 177.300 -0.049 0.000 1.148 147 P CA 0.878 63.958 63.100 -0.034 0.000 0.803 147 P CB 0.105 31.780 31.700 -0.040 0.000 0.782 148 V N -0.002 119.875 119.914 -0.062 0.000 2.379 148 V HA -0.187 3.932 4.120 -0.000 0.000 0.245 148 V C 2.128 178.215 176.094 -0.011 0.000 1.044 148 V CA 1.709 63.960 62.300 -0.082 0.000 1.036 148 V CB -1.194 30.579 31.823 -0.084 0.000 0.664 148 V HN 0.122 nan 8.190 nan 0.000 0.453 149 N N 0.478 119.179 118.700 0.001 0.000 2.104 149 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 149 N C 1.976 177.509 175.510 0.037 0.000 1.024 149 N CA 1.500 54.566 53.050 0.026 0.000 0.853 149 N CB -0.454 38.043 38.487 0.017 0.000 1.008 149 N HN 0.438 nan 8.380 nan 0.000 0.424 150 R N 1.139 121.653 120.500 0.023 0.000 2.105 150 R HA -0.004 4.336 4.340 -0.000 0.000 0.239 150 R C 1.963 178.296 176.300 0.054 0.000 1.135 150 R CA 1.223 57.341 56.100 0.030 0.000 0.967 150 R CB 0.082 30.391 30.300 0.015 0.000 0.861 150 R HN 0.206 nan 8.270 nan 0.000 0.442 151 R N -0.200 120.341 120.500 0.068 0.000 2.119 151 R HA 0.024 4.364 4.340 -0.000 0.000 0.222 151 R C 2.321 178.755 176.300 0.223 0.000 1.088 151 R CA 0.742 56.929 56.100 0.145 0.000 0.984 151 R CB -0.068 30.312 30.300 0.135 0.000 0.884 151 R HN 0.244 nan 8.270 nan 0.000 0.447 152 L N 0.174 121.519 121.223 0.203 0.000 2.109 152 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 152 L C 2.499 179.430 176.870 0.103 0.000 1.086 152 L CA 1.264 56.216 54.840 0.187 0.000 0.760 152 L CB -0.256 41.902 42.059 0.165 0.000 0.910 152 L HN 0.136 nan 8.230 nan 0.000 0.437 153 R N 0.002 120.550 120.500 0.080 0.000 2.081 153 R HA -0.156 4.183 4.340 -0.000 0.000 0.235 153 R C 1.415 177.744 176.300 0.050 0.000 1.131 153 R CA 1.457 57.589 56.100 0.054 0.000 0.960 153 R CB -0.320 30.006 30.300 0.044 0.000 0.856 153 R HN 0.318 nan 8.270 nan 0.000 0.436 154 D N -0.176 120.261 120.400 0.061 0.000 2.378 154 D HA -0.051 4.589 4.640 -0.000 0.000 0.227 154 D C 1.276 177.604 176.300 0.047 0.000 1.012 154 D CA 0.714 54.746 54.000 0.053 0.000 0.905 154 D CB 0.081 40.917 40.800 0.060 0.000 0.895 154 D HN 0.171 nan 8.370 nan 0.000 0.532 155 R N -0.416 120.111 120.500 0.045 0.000 2.308 155 R HA 0.147 4.487 4.340 -0.000 0.000 0.202 155 R C 0.130 176.432 176.300 0.004 0.000 0.898 155 R CA -0.072 56.035 56.100 0.012 0.000 1.046 155 R CB 0.535 30.823 30.300 -0.019 0.000 1.026 155 R HN 0.005 nan 8.270 nan 0.000 0.512 156 L N 2.694 123.927 121.223 0.017 0.000 2.865 156 L HA 0.148 4.488 4.340 -0.000 0.000 0.233 156 L C -0.179 176.699 176.870 0.013 0.000 1.320 156 L CA -0.212 54.636 54.840 0.013 0.000 1.225 156 L CB -0.802 41.267 42.059 0.018 0.000 1.542 156 L HN 0.143 nan 8.230 nan 0.000 0.432 157 N N 0.000 118.707 118.700 0.011 0.000 1.763 157 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 157 N CA 0.000 53.057 53.050 0.011 0.000 0.885 157 N CB 0.000 38.497 38.487 0.016 0.000 1.341 157 N HN 0.000 nan 8.380 nan 0.000 0.667