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 2gdd_1_D DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV HYWMHFcGGS LIHPQWVLTA AHcVDLAALR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY TAQIGADIAL LELEEPVKVS DATA SEQUENCE SHVHTVTLPP ASETFPPGMP cWVTGWGDVD NDXERLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI VRDDMLcAGN TRRDScQGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE GEXGcQPNRP GIYTRVTYYL DWIHHYVPK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.126 176.117 0.016 0.000 1.063 16 I CA 0.000 61.302 61.300 0.004 0.000 1.566 16 I CB 0.000 37.981 38.000 -0.031 0.000 1.214 17 V N 3.770 123.691 119.914 0.010 0.000 2.427 17 V HA 0.719 4.839 4.120 0.000 0.000 0.286 17 V C 1.150 177.245 176.094 0.002 0.000 1.034 17 V CA 0.371 62.678 62.300 0.011 0.000 0.893 17 V CB 1.273 33.101 31.823 0.009 0.000 0.982 17 V HN 1.150 nan 8.190 nan 0.000 0.452 18 G N 3.175 111.979 108.800 0.007 0.000 2.153 18 G HA2 -0.135 3.825 3.960 0.000 0.000 0.252 18 G HA3 -0.135 3.825 3.960 0.000 0.000 0.252 18 G C 0.448 175.353 174.900 0.008 0.000 0.994 18 G CA 0.440 45.542 45.100 0.003 0.000 0.698 18 G HN 1.338 nan 8.290 nan 0.000 0.521 19 G N -1.034 107.779 108.800 0.022 0.000 3.099 19 G HA2 0.878 4.838 3.960 0.000 0.000 0.151 19 G HA3 0.878 4.838 3.960 0.000 0.000 0.151 19 G C -0.202 174.738 174.900 0.066 0.000 1.265 19 G CA 0.441 45.571 45.100 0.050 0.000 0.981 19 G HN 1.360 nan 8.290 nan 0.000 0.601 20 Q N -1.330 118.523 119.800 0.087 0.000 2.756 20 Q HA 0.373 4.713 4.340 0.000 0.000 0.295 20 Q C -1.319 174.721 176.000 0.066 0.000 0.903 20 Q CA -0.844 55.004 55.803 0.074 0.000 0.768 20 Q CB 1.471 30.260 28.738 0.085 0.000 1.472 20 Q HN 0.493 nan 8.270 nan 0.000 0.416 21 E N 0.410 120.637 120.200 0.044 0.000 2.465 21 E HA 0.261 4.611 4.350 0.000 0.000 0.260 21 E C -0.752 175.861 176.600 0.021 0.000 0.980 21 E CA 0.322 56.732 56.400 0.017 0.000 0.927 21 E CB 0.622 30.332 29.700 0.018 0.000 0.934 21 E HN 0.543 nan 8.360 nan 0.000 0.459 22 A N 5.873 128.696 122.820 0.006 0.000 2.363 22 A HA 0.360 4.680 4.320 0.000 0.000 0.270 22 A C -2.258 175.270 177.584 -0.094 0.000 1.121 22 A CA -1.429 50.618 52.037 0.018 0.000 0.800 22 A CB 0.315 19.409 19.000 0.156 0.000 1.052 22 A HN 0.516 nan 8.150 nan 0.000 0.493 23 P HA 0.040 nan 4.420 nan 0.000 0.267 23 P C 0.870 178.042 177.300 -0.213 0.000 1.201 23 P CA -0.135 62.856 63.100 -0.182 0.000 0.775 23 P CB 0.432 31.985 31.700 -0.246 0.000 0.854 24 R N 1.883 122.306 120.500 -0.129 0.000 2.200 24 R HA -0.127 4.213 4.340 0.000 0.000 0.234 24 R C 1.316 177.504 176.300 -0.187 0.000 1.127 24 R CA 1.974 58.023 56.100 -0.084 0.000 0.989 24 R CB -0.309 30.004 30.300 0.023 0.000 0.869 24 R HN 0.581 nan 8.270 nan 0.000 0.459 25 S N -0.812 114.730 115.700 -0.263 0.000 2.556 25 S HA 0.191 4.661 4.470 0.000 0.000 0.216 25 S C 0.072 174.330 174.600 -0.569 0.000 0.970 25 S CA -0.491 57.506 58.200 -0.338 0.000 0.912 25 S CB 0.314 63.382 63.200 -0.220 0.000 0.790 25 S HN 0.062 nan 8.310 nan 0.000 0.504 26 K N 0.892 120.828 120.400 -0.774 0.000 2.118 26 K HA 0.260 4.580 4.320 0.000 0.000 0.254 26 K C -0.779 175.028 176.600 -1.322 0.000 0.961 26 K CA -0.696 54.776 56.287 -1.358 0.000 0.876 26 K CB 0.681 32.043 32.500 -1.897 0.000 1.077 26 K HN 0.528 nan 8.250 nan 0.000 0.440 27 W N 0.946 121.563 121.300 -1.139 0.000 5.820 27 W HA -0.114 4.546 4.660 0.000 0.000 0.415 27 W C -1.570 174.102 176.519 -1.412 0.000 1.627 27 W CA -0.664 55.740 57.345 -1.569 0.000 0.991 27 W CB -1.686 27.208 29.460 -0.944 0.000 2.842 27 W HN 0.531 nan 8.180 nan 0.000 1.416 28 P HA -0.155 nan 4.420 nan 0.000 0.234 28 P C 1.098 178.096 177.300 -0.504 0.000 1.167 28 P CA 2.042 64.655 63.100 -0.812 0.000 0.763 28 P CB -0.198 30.976 31.700 -0.876 0.000 0.835 29 W N -0.796 120.388 121.300 -0.194 0.000 2.996 29 W HA 0.379 5.039 4.660 0.000 0.000 0.270 29 W C 0.670 177.174 176.519 -0.024 0.000 1.280 29 W CA -0.511 56.780 57.345 -0.089 0.000 1.549 29 W CB -1.501 27.929 29.460 -0.051 0.000 1.079 29 W HN -0.196 nan 8.180 nan 0.000 0.629 30 Q N 2.345 122.129 119.800 -0.027 0.000 2.283 30 Q HA 0.250 4.590 4.340 0.000 0.000 0.301 30 Q C -0.744 175.349 176.000 0.156 0.000 1.063 30 Q CA 0.548 56.387 55.803 0.061 0.000 0.952 30 Q CB 0.760 29.402 28.738 -0.159 0.000 1.166 30 Q HN 0.140 nan 8.270 nan 0.000 0.381 31 V N 3.016 123.062 119.914 0.219 0.000 3.040 31 V HA 0.628 4.748 4.120 0.000 0.000 0.312 31 V C -0.885 175.395 176.094 0.310 0.000 1.115 31 V CA -0.725 61.708 62.300 0.222 0.000 0.998 31 V CB 2.433 34.338 31.823 0.136 0.000 1.042 31 V HN 0.799 nan 8.190 nan 0.000 0.433 32 S N 2.754 118.561 115.700 0.178 0.000 2.519 32 S HA 0.715 5.185 4.470 0.000 0.000 0.309 32 S C -1.223 173.329 174.600 -0.081 0.000 1.100 32 S CA -0.485 57.772 58.200 0.095 0.000 1.059 32 S CB 0.917 63.972 63.200 -0.242 0.000 1.008 32 S HN 0.429 nan 8.310 nan 0.000 0.478 33 L N 5.317 126.369 121.223 -0.285 0.000 2.292 33 L HA 0.618 4.958 4.340 0.000 0.000 0.284 33 L C 0.358 176.964 176.870 -0.439 0.000 1.065 33 L CA 0.111 54.663 54.840 -0.480 0.000 0.806 33 L CB 0.925 42.417 42.059 -0.945 0.000 1.175 33 L HN 0.604 nan 8.230 nan 0.000 0.431 34 R N 2.328 122.867 120.500 0.066 0.000 2.670 34 R HA 0.687 5.027 4.340 0.000 0.000 0.289 34 R C -1.092 175.665 176.300 0.762 0.000 0.965 34 R CA -0.808 55.544 56.100 0.421 0.000 0.899 34 R CB 2.183 32.727 30.300 0.407 0.000 1.173 34 R HN 0.355 nan 8.270 nan 0.000 0.456 35 V N 2.367 122.660 119.914 0.631 0.000 2.628 35 V HA 0.285 4.405 4.120 0.000 0.000 0.306 35 V C -0.698 175.375 176.094 -0.035 0.000 1.045 35 V CA -0.827 61.639 62.300 0.276 0.000 0.905 35 V CB 1.594 33.338 31.823 -0.131 0.000 0.997 35 V HN 0.824 nan 8.190 nan 0.000 0.436 36 H N 6.379 125.156 119.070 -0.489 0.000 3.026 36 H HA 0.285 4.841 4.556 0.000 0.000 0.289 36 H C -0.163 174.774 175.328 -0.652 0.000 1.022 36 H CA 0.289 55.655 56.048 -1.136 0.000 1.477 36 H CB -0.203 28.919 29.762 -1.066 0.000 1.510 36 H HN 0.738 nan 8.280 nan 0.000 0.535 37 Y N 1.986 122.139 120.300 -0.245 0.000 3.137 37 Y HA -0.181 4.369 4.550 0.000 0.000 0.348 37 Y C -0.305 175.513 175.900 -0.136 0.000 1.275 37 Y CA -0.796 57.215 58.100 -0.147 0.000 1.516 37 Y CB 0.079 38.481 38.460 -0.098 0.000 1.268 37 Y HN 0.620 nan 8.280 nan 0.000 0.644 38 W N 5.347 126.744 121.300 0.162 0.000 2.688 38 W HA 0.182 4.842 4.660 0.000 0.000 0.402 38 W C 0.354 176.996 176.519 0.205 0.000 1.188 38 W CA -0.292 57.135 57.345 0.136 0.000 1.561 38 W CB -0.030 29.545 29.460 0.191 0.000 1.653 38 W HN 0.522 nan 8.180 nan 0.000 0.442 39 M N 3.175 122.808 119.600 0.054 0.000 2.249 39 M HA 0.180 4.660 4.480 0.000 0.000 0.351 39 M C 0.319 176.835 176.300 0.360 0.000 1.180 39 M CA -0.637 54.760 55.300 0.163 0.000 1.127 39 M CB 0.586 32.984 32.600 -0.336 0.000 1.546 39 M HN 0.403 nan 8.290 nan 0.000 0.461 40 H N 4.447 123.696 119.070 0.298 0.000 2.886 40 H HA 0.159 4.715 4.556 0.000 0.000 0.329 40 H C -0.389 175.036 175.328 0.162 0.000 1.044 40 H CA 0.819 56.906 56.048 0.065 0.000 1.456 40 H CB 0.358 30.031 29.762 -0.149 0.000 1.464 40 H HN 0.625 nan 8.280 nan 0.000 0.573 41 F N 0.760 120.435 119.950 -0.457 0.000 2.880 41 F HA 0.437 4.964 4.527 0.000 0.000 0.346 41 F C -0.532 175.053 175.800 -0.357 0.000 1.054 41 F CA -0.682 57.151 58.000 -0.278 0.000 1.151 41 F CB 0.033 38.964 39.000 -0.116 0.000 1.066 41 F HN 0.480 nan 8.300 nan 0.000 0.566 42 c N 0.504 118.414 118.600 -1.150 0.000 3.312 42 c HA 0.744 5.314 4.570 0.000 0.000 0.332 42 c C 0.593 174.418 174.090 -0.441 0.000 1.340 42 c CA -0.542 55.407 56.329 -0.633 0.000 1.265 42 c CB 1.161 43.386 42.510 -0.474 0.000 1.563 42 c HN 0.706 nan 8.230 nan 0.000 0.471 43 G N -0.102 108.653 108.800 -0.075 0.000 2.531 43 G HA2 0.823 4.783 3.960 0.000 0.000 0.313 43 G HA3 0.823 4.783 3.960 0.000 0.000 0.313 43 G C -0.217 174.692 174.900 0.014 0.000 1.238 43 G CA 0.237 45.401 45.100 0.106 0.000 0.994 43 G HN 1.479 nan 8.290 nan 0.000 0.493 44 G N -1.661 107.187 108.800 0.080 0.000 2.495 44 G HA2 0.645 4.605 3.960 0.000 0.000 0.294 44 G HA3 0.645 4.605 3.960 0.000 0.000 0.294 44 G C -1.024 173.951 174.900 0.125 0.000 1.397 44 G CA 0.349 45.490 45.100 0.069 0.000 0.790 44 G HN 1.589 nan 8.290 nan 0.000 0.486 45 S N -1.048 114.731 115.700 0.131 0.000 2.548 45 S HA 0.594 5.064 4.470 0.000 0.000 0.276 45 S C -1.205 173.500 174.600 0.175 0.000 1.129 45 S CA -0.655 57.654 58.200 0.183 0.000 0.931 45 S CB 1.859 65.129 63.200 0.117 0.000 1.068 45 S HN 1.252 nan 8.310 nan 0.000 0.480 46 L N 4.082 125.437 121.223 0.221 0.000 2.385 46 L HA 0.488 4.828 4.340 0.000 0.000 0.281 46 L C 0.616 177.608 176.870 0.204 0.000 1.106 46 L CA -0.144 54.822 54.840 0.210 0.000 0.856 46 L CB 0.082 42.262 42.059 0.202 0.000 1.186 46 L HN 0.843 nan 8.230 nan 0.000 0.453 47 I N 1.001 121.701 120.570 0.216 0.000 4.018 47 I HA 0.412 4.582 4.170 0.000 0.000 0.337 47 I C -0.131 176.156 176.117 0.283 0.000 1.327 47 I CA -0.365 61.049 61.300 0.191 0.000 1.100 47 I CB -0.067 38.020 38.000 0.146 0.000 1.025 47 I HN 0.689 nan 8.210 nan 0.000 0.396 48 H N -0.273 118.926 119.070 0.214 0.000 3.094 48 H HA 0.309 4.865 4.556 0.000 0.000 0.335 48 H C -2.659 172.808 175.328 0.233 0.000 1.254 48 H CA -0.845 55.344 56.048 0.235 0.000 1.240 48 H CB 1.772 31.718 29.762 0.306 0.000 1.936 48 H HN -0.345 nan 8.280 nan 0.000 0.536 49 P HA -0.203 nan 4.420 nan 0.000 0.218 49 P C 0.541 177.892 177.300 0.086 0.000 1.150 49 P CA 1.662 64.709 63.100 -0.089 0.000 0.841 49 P CB 0.263 31.834 31.700 -0.215 0.000 0.784 50 Q N -3.243 116.757 119.800 0.333 0.000 2.139 50 Q HA 0.119 4.459 4.340 0.000 0.000 0.219 50 Q C -0.991 174.942 176.000 -0.112 0.000 0.805 50 Q CA -0.233 55.642 55.803 0.119 0.000 1.024 50 Q CB 0.414 29.191 28.738 0.064 0.000 1.163 50 Q HN 0.144 nan 8.270 nan 0.000 0.485 51 W N -0.038 121.396 121.300 0.224 0.000 2.839 51 W HA 0.512 5.172 4.660 0.000 0.000 0.334 51 W C -1.007 175.578 176.519 0.109 0.000 1.064 51 W CA -0.662 56.761 57.345 0.130 0.000 1.236 51 W CB 1.549 31.065 29.460 0.093 0.000 1.405 51 W HN -0.310 nan 8.180 nan 0.000 0.478 52 V N 4.882 124.973 119.914 0.296 0.000 2.417 52 V HA 0.401 4.521 4.120 0.000 0.000 0.291 52 V C -0.548 175.669 176.094 0.206 0.000 1.024 52 V CA -1.010 61.412 62.300 0.204 0.000 0.861 52 V CB 1.294 33.187 31.823 0.115 0.000 0.985 52 V HN 0.394 nan 8.190 nan 0.000 0.436 53 L N 5.033 126.357 121.223 0.167 0.000 2.307 53 L HA 0.839 5.180 4.340 0.000 0.000 0.282 53 L C 0.021 176.944 176.870 0.088 0.000 1.051 53 L CA 1.106 56.030 54.840 0.140 0.000 0.804 53 L CB 1.706 43.838 42.059 0.122 0.000 1.197 53 L HN 0.849 nan 8.230 nan 0.000 0.431 54 T N 2.997 117.586 114.554 0.059 0.000 2.671 54 T HA 0.775 5.125 4.350 0.000 0.000 0.300 54 T C -1.383 173.268 174.700 -0.081 0.000 1.238 54 T CA -0.107 61.986 62.100 -0.012 0.000 1.020 54 T CB 1.085 69.933 68.868 -0.033 0.000 1.503 54 T HN 0.894 nan 8.240 nan 0.000 0.497 55 A N 0.841 123.554 122.820 -0.180 0.000 2.328 55 A HA 0.703 5.023 4.320 0.000 0.000 0.284 55 A C 1.515 178.830 177.584 -0.448 0.000 1.160 55 A CA 0.285 52.131 52.037 -0.319 0.000 0.818 55 A CB 0.201 18.944 19.000 -0.428 0.000 1.087 55 A HN 1.226 nan 8.150 nan 0.000 0.504 56 A N 1.634 124.108 122.820 -0.576 0.000 1.940 56 A HA -0.193 4.127 4.320 0.000 0.000 0.219 56 A C 1.811 178.917 177.584 -0.797 0.000 1.176 56 A CA 1.859 53.437 52.037 -0.765 0.000 0.631 56 A CB -1.068 17.190 19.000 -1.237 0.000 0.814 56 A HN 1.112 nan 8.150 nan 0.000 0.446 57 H N -1.967 116.646 119.070 -0.762 0.000 2.545 57 H HA -0.074 4.482 4.556 0.000 0.000 0.282 57 H C 1.793 177.089 175.328 -0.053 0.000 1.020 57 H CA 1.270 57.182 56.048 -0.228 0.000 1.243 57 H CB -0.652 29.119 29.762 0.014 0.000 1.377 57 H HN 0.431 nan 8.280 nan 0.000 0.581 58 c N 1.393 119.756 118.600 -0.395 0.000 2.446 58 c HA 0.110 4.680 4.570 0.000 0.000 0.279 58 c C 1.510 175.663 174.090 0.106 0.000 1.366 58 c CA 0.423 56.709 56.329 -0.072 0.000 1.763 58 c CB -0.471 41.968 42.510 -0.119 0.000 1.929 58 c HN 0.562 nan 8.230 nan 0.000 0.509 59 V N -2.136 117.783 119.914 0.009 0.000 3.126 59 V HA 0.512 4.632 4.120 0.000 0.000 0.314 59 V C -0.640 175.470 176.094 0.028 0.000 1.138 59 V CA -0.942 61.379 62.300 0.035 0.000 1.034 59 V CB 0.864 32.726 31.823 0.064 0.000 1.075 59 V HN 0.064 nan 8.190 nan 0.000 0.442 60 D N 0.653 121.059 120.400 0.010 0.000 2.982 60 D HA -0.099 4.541 4.640 0.000 0.000 0.222 60 D C 0.878 177.201 176.300 0.039 0.000 1.124 60 D CA 0.536 54.549 54.000 0.021 0.000 0.810 60 D CB 0.607 41.417 40.800 0.017 0.000 1.152 60 D HN 0.555 nan 8.370 nan 0.000 0.538 61 L N 4.887 126.132 121.223 0.037 0.000 2.079 61 L HA -0.147 4.193 4.340 0.000 0.000 0.210 61 L C 2.612 179.523 176.870 0.068 0.000 1.081 61 L CA 2.032 56.899 54.840 0.045 0.000 0.752 61 L CB -0.943 41.129 42.059 0.022 0.000 0.896 61 L HN 0.640 nan 8.230 nan 0.000 0.433 62 A N -0.432 122.424 122.820 0.060 0.000 1.948 62 A HA -0.201 4.119 4.320 0.000 0.000 0.220 62 A C 2.291 179.981 177.584 0.176 0.000 1.177 62 A CA 1.846 53.930 52.037 0.077 0.000 0.636 62 A CB -0.835 18.189 19.000 0.039 0.000 0.815 62 A HN 0.390 nan 8.150 nan 0.000 0.449 63 A N -1.989 120.934 122.820 0.171 0.000 2.259 63 A HA 0.488 4.808 4.320 0.000 0.000 0.208 63 A C 0.484 178.339 177.584 0.452 0.000 1.201 63 A CA 0.194 52.383 52.037 0.254 0.000 0.824 63 A CB -0.359 18.699 19.000 0.098 0.000 0.838 63 A HN 0.573 nan 8.150 nan 0.000 0.485 64 L N -0.034 121.408 121.223 0.365 0.000 2.346 64 L HA 0.740 5.080 4.340 0.000 0.000 0.274 64 L C -0.778 176.171 176.870 0.131 0.000 1.007 64 L CA -0.453 54.586 54.840 0.331 0.000 0.818 64 L CB 1.483 43.666 42.059 0.207 0.000 1.284 64 L HN 0.110 nan 8.230 nan 0.000 0.424 65 R N 3.028 123.568 120.500 0.068 0.000 2.774 65 R HA 0.737 5.077 4.340 0.000 0.000 0.272 65 R C -1.690 174.567 176.300 -0.073 0.000 1.000 65 R CA -0.807 55.183 56.100 -0.184 0.000 0.906 65 R CB 2.130 32.064 30.300 -0.611 0.000 1.227 65 R HN 0.445 nan 8.270 nan 0.000 0.468 66 V N 1.811 121.660 119.914 -0.107 0.000 2.604 66 V HA 0.364 4.484 4.120 0.000 0.000 0.305 66 V C -0.578 175.470 176.094 -0.078 0.000 1.043 66 V CA -0.741 61.517 62.300 -0.068 0.000 0.888 66 V CB 1.971 33.767 31.823 -0.045 0.000 0.995 66 V HN 0.575 nan 8.190 nan 0.000 0.429 67 Q N 3.797 123.561 119.800 -0.060 0.000 2.330 67 Q HA 0.638 4.979 4.340 0.000 0.000 0.269 67 Q C -1.188 174.809 176.000 -0.005 0.000 1.022 67 Q CA -0.253 55.514 55.803 -0.060 0.000 0.796 67 Q CB 1.633 30.304 28.738 -0.112 0.000 1.271 67 Q HN 0.674 nan 8.270 nan 0.000 0.450 68 L N 1.775 123.007 121.223 0.015 0.000 2.490 68 L HA 0.508 4.848 4.340 0.000 0.000 0.245 68 L C 0.333 177.261 176.870 0.098 0.000 1.185 68 L CA -1.226 53.650 54.840 0.060 0.000 0.813 68 L CB 0.234 42.323 42.059 0.050 0.000 1.233 68 L HN 0.658 nan 8.230 nan 0.000 0.489 69 R N 1.608 122.170 120.500 0.104 0.000 2.870 69 R HA -0.141 4.200 4.340 0.000 0.000 0.283 69 R C -0.751 175.656 176.300 0.178 0.000 0.805 69 R CA 0.965 57.132 56.100 0.113 0.000 1.110 69 R CB -0.433 29.849 30.300 -0.032 0.000 0.900 69 R HN 0.541 nan 8.270 nan 0.000 0.406 70 E N 2.829 123.185 120.200 0.260 0.000 2.278 70 E HA 0.076 4.426 4.350 0.000 0.000 0.272 70 E C -0.239 176.535 176.600 0.290 0.000 0.890 70 E CA -0.761 55.772 56.400 0.222 0.000 0.770 70 E CB 1.495 31.248 29.700 0.089 0.000 1.212 70 E HN 0.564 nan 8.360 nan 0.000 0.415 71 Q N 1.039 120.954 119.800 0.191 0.000 2.084 71 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 71 Q C -0.174 175.754 176.000 -0.120 0.000 0.978 71 Q CA 1.601 57.424 55.803 0.033 0.000 0.844 71 Q CB -0.000 28.768 28.738 0.050 0.000 0.898 71 Q HN 0.483 nan 8.270 nan 0.000 0.426 72 H N -1.222 118.024 119.070 0.293 0.000 2.744 72 H HA 0.357 4.914 4.556 0.000 0.000 0.339 72 H C -0.616 174.804 175.328 0.153 0.000 1.004 72 H CA -0.575 55.643 56.048 0.284 0.000 1.257 72 H CB 1.137 31.050 29.762 0.252 0.000 1.552 72 H HN -0.005 nan 8.280 nan 0.000 0.522 73 L N 3.529 124.745 121.223 -0.011 0.000 2.543 73 L HA -0.181 4.159 4.340 0.000 0.000 0.285 73 L C 0.287 177.054 176.870 -0.172 0.000 1.236 73 L CA 0.655 55.166 54.840 -0.548 0.000 0.871 73 L CB 0.011 41.307 42.059 -1.271 0.000 1.121 73 L HN 0.928 nan 8.230 nan 0.000 0.501 74 Y N -0.325 119.961 120.300 -0.023 0.000 4.779 74 Y HA -0.382 4.168 4.550 0.000 0.000 0.284 74 Y C 0.492 176.498 175.900 0.177 0.000 0.973 74 Y CA 1.124 59.259 58.100 0.059 0.000 1.792 74 Y CB -2.355 36.115 38.460 0.016 0.000 1.120 74 Y HN 0.543 nan 8.280 nan 0.000 0.450 80 D N 1.897 122.304 120.400 0.012 0.000 2.493 80 D HA 0.059 4.699 4.640 0.000 0.000 0.240 80 D C 0.231 176.517 176.300 -0.023 0.000 1.142 80 D CA 0.967 54.971 54.000 0.007 0.000 0.872 80 D CB 0.579 41.421 40.800 0.071 0.000 1.173 80 D HN 0.069 nan 8.370 nan 0.000 0.467 81 Q N 1.966 121.738 119.800 -0.047 0.000 3.605 81 Q HA 0.221 4.561 4.340 0.000 0.000 0.222 81 Q C -0.678 175.267 176.000 -0.091 0.000 0.915 81 Q CA -0.366 55.400 55.803 -0.061 0.000 0.731 81 Q CB 0.853 29.561 28.738 -0.050 0.000 1.423 81 Q HN 0.333 nan 8.270 nan 0.000 0.446 82 L N 2.360 123.500 121.223 -0.138 0.000 2.499 82 L HA 0.227 4.567 4.340 0.000 0.000 0.273 82 L C -0.117 176.632 176.870 -0.201 0.000 1.195 82 L CA 0.311 55.021 54.840 -0.217 0.000 0.882 82 L CB 0.131 41.947 42.059 -0.406 0.000 1.133 82 L HN 0.339 nan 8.230 nan 0.000 0.483 83 L N 5.767 126.885 121.223 -0.175 0.000 2.307 83 L HA 0.510 4.850 4.340 0.000 0.000 0.284 83 L C -2.068 174.706 176.870 -0.160 0.000 1.023 83 L CA -1.997 52.759 54.840 -0.140 0.000 0.810 83 L CB 1.828 43.831 42.059 -0.093 0.000 1.231 83 L HN 0.395 nan 8.230 nan 0.000 0.423 84 P HA 0.165 nan 4.420 nan 0.000 0.276 84 P C -0.841 176.398 177.300 -0.101 0.000 1.244 84 P CA -0.315 62.707 63.100 -0.130 0.000 0.801 84 P CB 1.814 33.450 31.700 -0.107 0.000 1.006 85 V N 1.835 121.701 119.914 -0.079 0.000 2.483 85 V HA 0.152 4.272 4.120 0.000 0.000 0.295 85 V C 1.711 177.757 176.094 -0.079 0.000 1.035 85 V CA 0.109 62.360 62.300 -0.080 0.000 0.896 85 V CB 1.241 33.038 31.823 -0.043 0.000 0.986 85 V HN 0.746 nan 8.190 nan 0.000 0.447 86 S N 3.754 119.384 115.700 -0.117 0.000 2.456 86 S HA 0.232 4.702 4.470 0.000 0.000 0.224 86 S C 0.724 175.278 174.600 -0.077 0.000 1.035 86 S CA 0.011 58.151 58.200 -0.099 0.000 0.940 86 S CB 0.306 63.431 63.200 -0.125 0.000 0.799 86 S HN 0.696 nan 8.310 nan 0.000 0.508 87 R N -0.499 119.943 120.500 -0.097 0.000 2.629 87 R HA 0.573 4.913 4.340 0.000 0.000 0.266 87 R C -2.259 174.023 176.300 -0.030 0.000 1.051 87 R CA -0.667 55.405 56.100 -0.047 0.000 0.895 87 R CB 1.305 31.585 30.300 -0.033 0.000 1.246 87 R HN 0.280 nan 8.270 nan 0.000 0.459 88 I N 5.141 125.717 120.570 0.009 0.000 2.382 88 I HA 0.368 4.538 4.170 0.000 0.000 0.286 88 I C -0.385 175.756 176.117 0.040 0.000 1.002 88 I CA -0.617 60.704 61.300 0.035 0.000 1.135 88 I CB 1.692 39.717 38.000 0.042 0.000 1.288 88 I HN 0.420 nan 8.210 nan 0.000 0.448 89 I N 7.371 127.971 120.570 0.051 0.000 2.359 89 I HA 0.316 4.486 4.170 0.000 0.000 0.284 89 I C -0.505 175.717 176.117 0.175 0.000 1.018 89 I CA -0.704 60.611 61.300 0.026 0.000 1.173 89 I CB 1.454 39.306 38.000 -0.246 0.000 1.326 89 I HN 0.170 nan 8.210 nan 0.000 0.462 90 V N 5.507 125.513 119.914 0.153 0.000 2.370 90 V HA 0.183 4.303 4.120 0.000 0.000 0.283 90 V C 0.495 176.658 176.094 0.116 0.000 1.023 90 V CA -0.735 61.634 62.300 0.116 0.000 0.857 90 V CB 1.192 33.065 31.823 0.083 0.000 0.985 90 V HN 0.606 nan 8.190 nan 0.000 0.443 91 H N 9.071 127.991 119.070 -0.249 0.000 3.214 91 H HA -0.021 4.536 4.556 0.000 0.000 0.291 91 H C -1.293 173.958 175.328 -0.128 0.000 0.926 91 H CA -0.772 54.955 56.048 -0.535 0.000 1.409 91 H CB 1.369 30.503 29.762 -1.045 0.000 1.406 91 H HN 0.438 nan 8.280 nan 0.000 0.561 92 P HA -0.164 nan 4.420 nan 0.000 0.220 92 P C 0.648 178.057 177.300 0.182 0.000 1.144 92 P CA 1.273 64.442 63.100 0.115 0.000 0.800 92 P CB 0.280 32.022 31.700 0.070 0.000 0.772 93 Q N -1.796 118.203 119.800 0.330 0.000 2.403 93 Q HA 0.076 4.416 4.340 0.000 0.000 0.203 93 Q C 0.502 176.579 176.000 0.128 0.000 0.932 93 Q CA -0.295 55.634 55.803 0.211 0.000 0.945 93 Q CB -0.158 28.718 28.738 0.229 0.000 1.045 93 Q HN 0.240 nan 8.270 nan 0.000 0.511 94 F N -0.031 119.929 119.950 0.015 0.000 2.443 94 F HA 0.065 4.592 4.527 0.000 0.000 0.353 94 F C 0.294 176.147 175.800 0.087 0.000 1.101 94 F CA -0.121 57.862 58.000 -0.027 0.000 1.226 94 F CB 0.549 39.492 39.000 -0.096 0.000 1.140 94 F HN -0.079 nan 8.300 nan 0.000 0.557 95 Y N 2.828 122.327 120.300 -1.335 0.000 2.965 95 Y HA 0.225 4.775 4.550 0.000 0.000 0.242 95 Y C 0.022 175.077 175.900 -1.408 0.000 1.078 95 Y CA 0.907 58.356 58.100 -1.085 0.000 1.288 95 Y CB 0.162 38.329 38.460 -0.489 0.000 1.459 95 Y HN 0.617 nan 8.280 nan 0.000 0.438 96 T N -1.851 111.971 114.554 -1.220 0.000 2.900 96 T HA 0.636 4.986 4.350 0.000 0.000 0.303 96 T C 0.816 175.377 174.700 -0.232 0.000 1.142 96 T CA -0.290 61.389 62.100 -0.701 0.000 1.007 96 T CB 1.501 70.067 68.868 -0.503 0.000 1.156 96 T HN 0.251 nan 8.240 nan 0.000 0.490 97 A N 0.999 123.789 122.820 -0.051 0.000 1.908 97 A HA -0.098 4.223 4.320 0.000 0.000 0.218 97 A C 2.149 179.385 177.584 -0.580 0.000 1.181 97 A CA 1.956 53.916 52.037 -0.129 0.000 0.627 97 A CB -1.116 17.746 19.000 -0.229 0.000 0.818 97 A HN 0.830 nan 8.150 nan 0.000 0.445 98 Q N -0.267 119.011 119.800 -0.870 0.000 2.170 98 Q HA -0.002 4.338 4.340 0.000 0.000 0.203 98 Q C 1.868 177.609 176.000 -0.432 0.000 0.976 98 Q CA 1.389 56.591 55.803 -1.001 0.000 0.858 98 Q CB -0.399 27.817 28.738 -0.870 0.000 0.907 98 Q HN 0.779 nan 8.270 nan 0.000 0.433 99 I N -1.158 119.236 120.570 -0.294 0.000 2.193 99 I HA -0.005 4.165 4.170 0.000 0.000 0.240 99 I C 1.168 177.230 176.117 -0.092 0.000 1.084 99 I CA 1.010 62.213 61.300 -0.161 0.000 1.365 99 I CB -0.083 37.835 38.000 -0.137 0.000 1.064 99 I HN 0.320 nan 8.210 nan 0.000 0.410 100 G N -1.307 107.461 108.800 -0.054 0.000 2.325 100 G HA2 0.295 4.255 3.960 0.000 0.000 0.285 100 G HA3 0.295 4.255 3.960 0.000 0.000 0.285 100 G C -0.057 174.867 174.900 0.039 0.000 1.303 100 G CA -0.316 44.790 45.100 0.009 0.000 0.970 100 G HN 0.763 nan 8.290 nan 0.000 0.490 101 A N -1.031 121.737 122.820 -0.086 0.000 2.783 101 A HA -0.084 4.236 4.320 0.000 0.000 0.292 101 A C 0.574 177.923 177.584 -0.390 0.000 1.495 101 A CA 1.986 53.725 52.037 -0.496 0.000 0.787 101 A CB -1.564 17.115 19.000 -0.535 0.000 1.017 101 A HN 2.069 nan 8.150 nan 0.000 0.516 102 D N 0.003 120.272 120.400 -0.218 0.000 2.551 102 D HA 0.530 5.170 4.640 0.000 0.000 0.223 102 D C -0.213 175.858 176.300 -0.382 0.000 1.144 102 D CA 0.471 54.291 54.000 -0.299 0.000 1.025 102 D CB -0.367 40.428 40.800 -0.008 0.000 1.085 102 D HN 0.646 nan 8.370 nan 0.000 0.506 103 I N 0.968 121.230 120.570 -0.514 0.000 2.775 103 I HA 0.671 4.841 4.170 0.000 0.000 0.295 103 I C -1.733 174.216 176.117 -0.280 0.000 1.287 103 I CA -0.545 60.540 61.300 -0.358 0.000 1.029 103 I CB 1.718 39.474 38.000 -0.407 0.000 1.282 103 I HN 0.261 nan 8.210 nan 0.000 0.426 104 A N 6.733 129.535 122.820 -0.029 0.000 2.609 104 A HA 0.864 5.185 4.320 0.000 0.000 0.291 104 A C -2.162 175.571 177.584 0.249 0.000 1.096 104 A CA -0.584 51.536 52.037 0.139 0.000 0.684 104 A CB 1.770 20.763 19.000 -0.012 0.000 1.282 104 A HN 0.606 nan 8.150 nan 0.000 0.412 105 L N 0.388 121.770 121.223 0.265 0.000 2.370 105 L HA 0.627 4.967 4.340 0.000 0.000 0.266 105 L C -1.160 175.841 176.870 0.219 0.000 1.002 105 L CA -0.546 54.440 54.840 0.244 0.000 0.818 105 L CB 1.962 44.119 42.059 0.164 0.000 1.325 105 L HN 0.589 nan 8.230 nan 0.000 0.418 106 L N 2.397 123.752 121.223 0.221 0.000 2.343 106 L HA 0.435 4.775 4.340 0.000 0.000 0.278 106 L C -0.353 176.452 176.870 -0.108 0.000 0.996 106 L CA -0.369 54.510 54.840 0.065 0.000 0.831 106 L CB 2.030 44.113 42.059 0.040 0.000 1.232 106 L HN 0.610 nan 8.230 nan 0.000 0.413 107 E N 4.400 124.354 120.200 -0.409 0.000 2.130 107 E HA 0.385 4.735 4.350 0.000 0.000 0.284 107 E C -0.699 175.588 176.600 -0.521 0.000 1.018 107 E CA -0.604 55.195 56.400 -1.002 0.000 0.817 107 E CB 0.927 29.849 29.700 -1.297 0.000 1.078 107 E HN 0.483 nan 8.360 nan 0.000 0.396 108 L N 3.759 124.718 121.223 -0.440 0.000 2.473 108 L HA 0.076 4.416 4.340 0.000 0.000 0.268 108 L C 1.509 178.246 176.870 -0.223 0.000 1.215 108 L CA 0.147 54.842 54.840 -0.241 0.000 0.823 108 L CB 0.453 42.417 42.059 -0.158 0.000 1.099 108 L HN 0.729 nan 8.230 nan 0.000 0.483 109 E N 0.105 120.218 120.200 -0.146 0.000 2.427 109 E HA -0.033 4.317 4.350 0.000 0.000 0.196 109 E C -0.251 176.297 176.600 -0.087 0.000 1.028 109 E CA 0.611 56.944 56.400 -0.112 0.000 0.864 109 E CB 0.461 30.110 29.700 -0.085 0.000 0.813 109 E HN 0.427 nan 8.360 nan 0.000 0.514 110 E N -0.242 119.908 120.200 -0.082 0.000 2.366 110 E HA 0.307 4.657 4.350 0.000 0.000 0.278 110 E C -2.704 173.873 176.600 -0.039 0.000 0.923 110 E CA -2.129 54.241 56.400 -0.050 0.000 0.761 110 E CB 1.903 31.580 29.700 -0.038 0.000 1.231 110 E HN -0.113 nan 8.360 nan 0.000 0.443 111 P HA 0.106 nan 4.420 nan 0.000 0.274 111 P C -0.432 176.870 177.300 0.002 0.000 1.231 111 P CA -0.486 62.619 63.100 0.009 0.000 0.790 111 P CB 0.607 32.324 31.700 0.029 0.000 0.951 112 V N -0.661 119.259 119.914 0.010 0.000 2.539 112 V HA 0.448 4.568 4.120 0.000 0.000 0.292 112 V C 0.045 176.151 176.094 0.019 0.000 1.045 112 V CA -0.843 61.466 62.300 0.014 0.000 0.945 112 V CB 1.154 32.993 31.823 0.028 0.000 0.993 112 V HN 0.213 nan 8.190 nan 0.000 0.464 113 K N 4.652 125.063 120.400 0.020 0.000 2.110 113 K HA 0.263 4.583 4.320 0.000 0.000 0.260 113 K C 0.189 176.814 176.600 0.041 0.000 1.126 113 K CA -0.097 56.204 56.287 0.022 0.000 1.005 113 K CB 0.272 32.781 32.500 0.015 0.000 1.336 113 K HN 0.974 nan 8.250 nan 0.000 0.369 114 V N 0.340 120.286 119.914 0.052 0.000 2.928 114 V HA 0.122 4.242 4.120 0.000 0.000 0.307 114 V C 0.558 176.705 176.094 0.087 0.000 1.105 114 V CA -0.278 62.077 62.300 0.093 0.000 1.223 114 V CB 0.325 32.212 31.823 0.108 0.000 0.930 114 V HN 0.755 nan 8.190 nan 0.000 0.499 115 S N 1.301 117.080 115.700 0.132 0.000 2.720 115 S HA 0.495 4.965 4.470 0.000 0.000 0.287 115 S C 0.864 175.573 174.600 0.182 0.000 1.168 115 S CA 0.027 58.295 58.200 0.114 0.000 0.832 115 S CB 1.125 64.385 63.200 0.101 0.000 1.166 115 S HN 1.349 nan 8.310 nan 0.000 0.493 116 S N -0.425 115.354 115.700 0.132 0.000 2.399 116 S HA -0.209 4.261 4.470 0.000 0.000 0.231 116 S C 1.520 176.238 174.600 0.195 0.000 1.022 116 S CA 1.653 59.940 58.200 0.144 0.000 0.983 116 S CB -0.831 62.413 63.200 0.072 0.000 0.803 116 S HN 0.802 nan 8.310 nan 0.000 0.480 117 H N -0.272 118.832 119.070 0.057 0.000 2.525 117 H HA 0.323 4.879 4.556 0.000 0.000 0.275 117 H C -0.462 174.833 175.328 -0.056 0.000 0.984 117 H CA 0.968 57.003 56.048 -0.022 0.000 1.264 117 H CB 0.434 30.175 29.762 -0.035 0.000 1.432 117 H HN 0.233 nan 8.280 nan 0.000 0.549 118 V N 4.493 124.465 119.914 0.096 0.000 2.509 118 V HA 0.263 4.383 4.120 0.000 0.000 0.289 118 V C -0.666 175.494 176.094 0.111 0.000 1.026 118 V CA -0.686 61.627 62.300 0.021 0.000 0.872 118 V CB 1.436 33.325 31.823 0.111 0.000 1.017 118 V HN 0.542 nan 8.190 nan 0.000 0.436 119 H N 1.561 120.673 119.070 0.069 0.000 2.960 119 H HA 0.547 5.103 4.556 0.000 0.000 0.323 119 H C -0.261 175.203 175.328 0.227 0.000 1.326 119 H CA -0.252 55.869 56.048 0.122 0.000 1.124 119 H CB 1.734 31.559 29.762 0.105 0.000 1.853 119 H HN 0.515 nan 8.280 nan 0.000 0.536 120 T N -0.843 113.937 114.554 0.378 0.000 2.802 120 T HA 0.329 4.679 4.350 0.000 0.000 0.305 120 T C 0.295 175.214 174.700 0.366 0.000 1.053 120 T CA -0.405 61.884 62.100 0.315 0.000 1.058 120 T CB 1.056 70.053 68.868 0.216 0.000 0.988 120 T HN 0.450 nan 8.240 nan 0.000 0.539 121 V N 1.342 121.327 119.914 0.118 0.000 2.732 121 V HA 0.571 4.691 4.120 0.000 0.000 0.310 121 V C 0.133 176.173 176.094 -0.090 0.000 1.053 121 V CA -0.608 61.538 62.300 -0.257 0.000 0.957 121 V CB 2.015 33.227 31.823 -1.018 0.000 1.018 121 V HN 1.212 nan 8.190 nan 0.000 0.452 122 T N 6.970 121.478 114.554 -0.075 0.000 2.806 122 T HA 0.468 4.818 4.350 0.000 0.000 0.290 122 T C -0.091 174.625 174.700 0.026 0.000 0.966 122 T CA -0.160 61.956 62.100 0.028 0.000 1.060 122 T CB 0.689 69.603 68.868 0.077 0.000 0.927 122 T HN 0.526 nan 8.240 nan 0.000 0.485 123 L N 5.624 126.889 121.223 0.070 0.000 2.417 123 L HA 0.336 4.676 4.340 0.000 0.000 0.268 123 L C -1.566 175.380 176.870 0.126 0.000 1.158 123 L CA -1.978 52.915 54.840 0.088 0.000 0.819 123 L CB 0.432 42.546 42.059 0.091 0.000 1.112 123 L HN 0.390 nan 8.230 nan 0.000 0.458 124 P HA 0.262 nan 4.420 nan 0.000 0.274 124 P C -2.679 174.688 177.300 0.113 0.000 1.231 124 P CA -1.602 61.609 63.100 0.185 0.000 0.790 124 P CB 0.281 32.200 31.700 0.364 0.000 0.951 125 P HA 0.106 nan 4.420 nan 0.000 0.274 125 P C 0.826 178.139 177.300 0.022 0.000 1.231 125 P CA -0.061 63.063 63.100 0.039 0.000 0.790 125 P CB 0.230 31.930 31.700 0.001 0.000 0.951 126 A N 2.018 124.859 122.820 0.034 0.000 2.032 126 A HA -0.205 4.115 4.320 0.000 0.000 0.221 126 A C 1.950 179.523 177.584 -0.019 0.000 1.165 126 A CA 2.406 54.454 52.037 0.017 0.000 0.645 126 A CB -1.478 17.532 19.000 0.017 0.000 0.807 126 A HN 0.613 nan 8.150 nan 0.000 0.453 127 S N -0.877 114.801 115.700 -0.037 0.000 2.486 127 S HA 0.089 4.559 4.470 0.000 0.000 0.220 127 S C 0.697 175.232 174.600 -0.107 0.000 1.011 127 S CA 0.397 58.561 58.200 -0.059 0.000 0.921 127 S CB -0.235 62.933 63.200 -0.052 0.000 0.785 127 S HN 0.453 nan 8.310 nan 0.000 0.517 128 E N 2.478 122.586 120.200 -0.153 0.000 2.529 128 E HA 0.135 4.485 4.350 0.000 0.000 0.259 128 E C -1.027 175.342 176.600 -0.385 0.000 0.966 128 E CA 0.743 56.951 56.400 -0.320 0.000 0.937 128 E CB 0.205 29.644 29.700 -0.436 0.000 0.923 128 E HN 0.251 nan 8.360 nan 0.000 0.468 129 T N 6.331 120.644 114.554 -0.402 0.000 3.068 129 T HA 0.253 4.603 4.350 0.000 0.000 0.364 129 T C -0.782 173.760 174.700 -0.263 0.000 1.161 129 T CA -0.510 61.438 62.100 -0.253 0.000 1.155 129 T CB -0.364 68.442 68.868 -0.102 0.000 1.060 129 T HN 0.277 nan 8.240 nan 0.000 0.513 130 F N 5.138 125.090 119.950 0.003 0.000 2.495 130 F HA 0.166 4.693 4.527 0.000 0.000 0.370 130 F C -1.171 174.625 175.800 -0.006 0.000 1.117 130 F CA -2.024 55.974 58.000 -0.005 0.000 1.060 130 F CB -0.364 38.630 39.000 -0.010 0.000 1.065 130 F HN 0.267 nan 8.300 nan 0.000 0.571 131 P HA -0.010 nan 4.420 nan 0.000 0.265 131 P C -2.515 174.825 177.300 0.067 0.000 1.193 131 P CA -1.197 61.937 63.100 0.056 0.000 0.765 131 P CB 0.118 31.833 31.700 0.026 0.000 0.823 132 P HA 0.001 nan 4.420 nan 0.000 0.260 132 P C 0.923 178.238 177.300 0.025 0.000 1.207 132 P CA 0.994 64.117 63.100 0.038 0.000 0.780 132 P CB -0.277 31.445 31.700 0.036 0.000 0.789 133 G N 3.048 111.859 108.800 0.018 0.000 2.480 133 G HA2 -0.183 3.777 3.960 0.000 0.000 0.193 133 G HA3 -0.183 3.777 3.960 0.000 0.000 0.193 133 G C 0.293 175.197 174.900 0.008 0.000 1.004 133 G CA -0.526 44.578 45.100 0.007 0.000 0.696 133 G HN 0.417 nan 8.290 nan 0.000 0.478 134 M N 1.890 121.507 119.600 0.029 0.000 2.209 134 M HA 0.100 4.580 4.480 0.000 0.000 0.361 134 M C -2.216 174.097 176.300 0.021 0.000 1.211 134 M CA -0.338 54.990 55.300 0.047 0.000 0.899 134 M CB -0.030 32.633 32.600 0.106 0.000 1.817 134 M HN -0.003 nan 8.290 nan 0.000 0.476 135 P HA 0.217 nan 4.420 nan 0.000 0.280 135 P C -1.101 176.256 177.300 0.094 0.000 1.300 135 P CA -0.234 62.892 63.100 0.043 0.000 0.785 135 P CB 0.366 32.134 31.700 0.113 0.000 0.874 136 c N 3.498 122.084 118.600 -0.023 0.000 2.779 136 c HA 0.635 5.205 4.570 0.000 0.000 0.314 136 c C -0.930 173.098 174.090 -0.104 0.000 1.231 136 c CA -0.451 55.918 56.329 0.065 0.000 1.652 136 c CB 1.255 43.717 42.510 -0.081 0.000 2.198 136 c HN 0.540 nan 8.230 nan 0.000 0.483 137 W N 0.409 121.736 121.300 0.046 0.000 2.819 137 W HA 0.704 5.365 4.660 0.000 0.000 0.337 137 W C -0.458 175.890 176.519 -0.285 0.000 1.077 137 W CA -0.598 56.679 57.345 -0.113 0.000 1.226 137 W CB 1.343 30.705 29.460 -0.163 0.000 1.419 137 W HN 0.483 nan 8.180 nan 0.000 0.502 138 V N 3.165 123.021 119.914 -0.097 0.000 2.769 138 V HA 0.885 5.005 4.120 0.000 0.000 0.312 138 V C -0.549 175.393 176.094 -0.252 0.000 1.061 138 V CA -0.500 61.717 62.300 -0.139 0.000 0.931 138 V CB 1.963 33.786 31.823 -0.001 0.000 1.010 138 V HN 0.618 nan 8.190 nan 0.000 0.433 139 T N 2.119 116.483 114.554 -0.317 0.000 2.896 139 T HA 0.993 5.343 4.350 0.000 0.000 0.297 139 T C -0.204 174.283 174.700 -0.355 0.000 1.108 139 T CA -0.194 61.647 62.100 -0.433 0.000 1.004 139 T CB 1.679 70.086 68.868 -0.768 0.000 1.159 139 T HN 1.896 nan 8.240 nan 0.000 0.499 140 G N -0.432 108.083 108.800 -0.474 0.000 2.324 140 G HA2 0.347 4.307 3.960 0.000 0.000 0.293 140 G HA3 0.347 4.307 3.960 0.000 0.000 0.293 140 G C -1.364 173.237 174.900 -0.499 0.000 1.297 140 G CA -0.798 44.011 45.100 -0.486 0.000 0.853 140 G HN 0.688 nan 8.290 nan 0.000 0.535 141 W N 1.173 122.421 121.300 -0.088 0.000 2.926 141 W HA 0.418 5.079 4.660 0.000 0.000 0.419 141 W C 1.071 177.566 176.519 -0.039 0.000 0.993 141 W CA -0.203 57.064 57.345 -0.129 0.000 2.025 141 W CB 0.784 30.010 29.460 -0.389 0.000 1.152 141 W HN 0.825 nan 8.180 nan 0.000 0.659 142 G N 0.950 109.863 108.800 0.189 0.000 2.651 142 G HA2 0.045 4.005 3.960 0.000 0.000 0.260 142 G HA3 0.045 4.005 3.960 0.000 0.000 0.260 142 G C -0.094 174.896 174.900 0.150 0.000 1.216 142 G CA -0.342 44.870 45.100 0.186 0.000 0.913 142 G HN -0.147 nan 8.290 nan 0.000 0.535 143 D N -0.669 119.815 120.400 0.139 0.000 2.506 143 D HA 0.016 4.656 4.640 0.000 0.000 0.234 143 D C 1.701 178.054 176.300 0.088 0.000 1.143 143 D CA 0.142 54.213 54.000 0.118 0.000 0.871 143 D CB 1.440 42.300 40.800 0.101 0.000 1.190 143 D HN 0.215 nan 8.370 nan 0.000 0.459 144 V N -1.486 118.478 119.914 0.084 0.000 3.573 144 V HA 0.124 4.244 4.120 0.000 0.000 0.270 144 V C 0.552 176.674 176.094 0.046 0.000 1.221 144 V CA 0.602 62.939 62.300 0.061 0.000 1.163 144 V CB -0.154 31.706 31.823 0.062 0.000 0.847 144 V HN 0.447 nan 8.190 nan 0.000 0.468 145 D N -0.860 119.570 120.400 0.049 0.000 2.807 145 D HA 0.121 4.761 4.640 0.000 0.000 0.279 145 D C -1.300 175.024 176.300 0.041 0.000 1.247 145 D CA -0.641 53.381 54.000 0.037 0.000 0.749 145 D CB 1.108 41.927 40.800 0.032 0.000 1.264 145 D HN 0.072 nan 8.370 nan 0.000 0.421 146 N N 2.123 120.843 118.700 0.032 0.000 2.374 146 N HA 0.102 4.842 4.740 0.000 0.000 0.269 146 N C -0.400 175.133 175.510 0.038 0.000 1.310 146 N CA 1.054 54.124 53.050 0.033 0.000 0.877 146 N CB -0.060 38.440 38.487 0.023 0.000 1.096 146 N HN 0.408 nan 8.380 nan 0.000 0.484 150 R N 1.550 122.119 120.500 0.114 0.000 2.863 150 R HA 0.269 4.609 4.340 0.000 0.000 0.273 150 R C 0.597 177.000 176.300 0.173 0.000 1.057 150 R CA -0.639 55.557 56.100 0.159 0.000 1.191 150 R CB -0.185 30.233 30.300 0.196 0.000 1.104 150 R HN 0.644 nan 8.270 nan 0.000 0.519 151 L N 2.312 123.678 121.223 0.238 0.000 2.671 151 L HA 0.207 4.547 4.340 0.000 0.000 0.188 151 L C -1.052 175.974 176.870 0.261 0.000 1.165 151 L CA -0.647 54.343 54.840 0.249 0.000 0.926 151 L CB -0.735 41.524 42.059 0.333 0.000 1.664 151 L HN 0.555 nan 8.230 nan 0.000 0.512 152 P HA -0.219 nan 4.420 nan 0.000 0.286 152 P C -0.622 176.691 177.300 0.022 0.000 1.402 152 P CA 0.424 63.357 63.100 -0.278 0.000 0.755 152 P CB -1.158 30.407 31.700 -0.225 0.000 1.377 153 F N -2.693 117.386 119.950 0.215 0.000 2.688 153 F HA -0.140 4.387 4.527 0.000 0.000 0.276 153 F C -1.722 174.272 175.800 0.322 0.000 1.034 153 F CA -0.694 57.446 58.000 0.233 0.000 0.991 153 F CB -2.569 36.514 39.000 0.139 0.000 1.119 153 F HN 0.222 nan 8.300 nan 0.000 0.837 154 P HA 0.316 nan 4.420 nan 0.000 0.284 154 P C -0.108 177.278 177.300 0.142 0.000 1.253 154 P CA -0.543 62.643 63.100 0.144 0.000 0.800 154 P CB 1.896 33.619 31.700 0.038 0.000 0.961 155 L N 3.763 124.991 121.223 0.007 0.000 2.534 155 L HA 0.089 4.429 4.340 0.000 0.000 0.271 155 L C 0.334 177.019 176.870 -0.310 0.000 1.178 155 L CA 0.956 55.481 54.840 -0.526 0.000 0.907 155 L CB -0.481 41.289 42.059 -0.482 0.000 1.164 155 L HN 0.268 nan 8.230 nan 0.000 0.482 156 K N 4.656 124.856 120.400 -0.333 0.000 2.139 156 K HA 0.506 4.826 4.320 0.000 0.000 0.243 156 K C -0.896 175.609 176.600 -0.157 0.000 0.983 156 K CA -0.737 55.462 56.287 -0.147 0.000 0.890 156 K CB 1.746 34.203 32.500 -0.072 0.000 1.090 156 K HN 0.793 nan 8.250 nan 0.000 0.445 157 Q N -1.025 118.768 119.800 -0.011 0.000 2.462 157 Q HA 0.702 5.042 4.340 0.000 0.000 0.285 157 Q C -1.621 174.487 176.000 0.180 0.000 1.035 157 Q CA -1.058 54.779 55.803 0.057 0.000 0.799 157 Q CB 2.291 31.201 28.738 0.286 0.000 1.452 157 Q HN 0.281 nan 8.270 nan 0.000 0.404 158 V N 0.762 120.782 119.914 0.176 0.000 2.852 158 V HA 0.407 4.527 4.120 0.000 0.000 0.300 158 V C -1.665 174.200 176.094 -0.381 0.000 1.205 158 V CA -0.658 61.632 62.300 -0.017 0.000 0.940 158 V CB 2.178 33.968 31.823 -0.055 0.000 1.047 158 V HN 0.850 nan 8.190 nan 0.000 0.429 159 K N 5.490 125.336 120.400 -0.924 0.000 2.312 159 K HA 0.658 4.979 4.320 0.000 0.000 0.287 159 K C -0.739 175.513 176.600 -0.581 0.000 1.062 159 K CA -0.252 55.247 56.287 -1.313 0.000 0.934 159 K CB 1.217 32.857 32.500 -1.434 0.000 1.027 159 K HN 0.868 nan 8.250 nan 0.000 0.478 160 V N 2.081 121.727 119.914 -0.446 0.000 2.735 160 V HA 0.641 4.761 4.120 0.000 0.000 0.310 160 V C -2.642 173.330 176.094 -0.203 0.000 1.061 160 V CA -2.502 59.649 62.300 -0.249 0.000 0.913 160 V CB 1.413 33.134 31.823 -0.170 0.000 1.005 160 V HN 0.765 nan 8.190 nan 0.000 0.428 161 P HA 0.469 nan 4.420 nan 0.000 0.293 161 P C -0.241 177.012 177.300 -0.080 0.000 1.300 161 P CA -0.281 62.761 63.100 -0.096 0.000 0.792 161 P CB 1.445 33.105 31.700 -0.067 0.000 0.925 162 I N 4.009 124.535 120.570 -0.072 0.000 2.634 162 I HA 0.165 4.335 4.170 0.000 0.000 0.284 162 I C 0.997 177.105 176.117 -0.016 0.000 1.124 162 I CA 0.194 61.458 61.300 -0.060 0.000 1.417 162 I CB 0.295 38.272 38.000 -0.038 0.000 1.396 162 I HN 0.208 nan 8.210 nan 0.000 0.571 163 M N 4.783 124.382 119.600 -0.002 0.000 2.591 163 M HA 0.310 4.790 4.480 0.000 0.000 0.306 163 M C -0.274 176.049 176.300 0.039 0.000 1.190 163 M CA -0.725 54.587 55.300 0.021 0.000 0.889 163 M CB 2.157 34.771 32.600 0.023 0.000 1.728 163 M HN 0.477 nan 8.290 nan 0.000 0.458 164 E N 1.249 121.480 120.200 0.052 0.000 2.415 164 E HA -0.026 4.324 4.350 0.000 0.000 0.263 164 E C 0.173 176.823 176.600 0.083 0.000 0.995 164 E CA 0.106 56.549 56.400 0.071 0.000 0.915 164 E CB 0.677 30.424 29.700 0.079 0.000 0.951 164 E HN 0.582 nan 8.360 nan 0.000 0.449 165 N N 2.473 121.223 118.700 0.083 0.000 2.060 165 N HA -0.259 4.481 4.740 0.000 0.000 0.195 165 N C 1.474 177.034 175.510 0.083 0.000 1.028 165 N CA 1.491 54.584 53.050 0.072 0.000 0.861 165 N CB -0.232 38.299 38.487 0.074 0.000 1.029 165 N HN 0.544 nan 8.380 nan 0.000 0.428 166 H N 0.219 119.310 119.070 0.035 0.000 2.321 166 H HA -0.059 4.497 4.556 0.000 0.000 0.300 166 H C 2.057 177.409 175.328 0.041 0.000 1.087 166 H CA 1.062 57.131 56.048 0.036 0.000 1.319 166 H CB -0.338 29.443 29.762 0.031 0.000 1.379 166 H HN 0.164 nan 8.280 nan 0.000 0.501 167 I N 0.718 121.401 120.570 0.188 0.000 2.361 167 I HA -0.255 3.916 4.170 0.000 0.000 0.251 167 I C 2.547 178.697 176.117 0.054 0.000 1.133 167 I CA 0.812 62.188 61.300 0.127 0.000 1.413 167 I CB -1.170 36.899 38.000 0.114 0.000 1.073 167 I HN 0.361 nan 8.210 nan 0.000 0.424 168 c N 0.516 119.149 118.600 0.055 0.000 2.476 168 c HA -0.149 4.421 4.570 0.000 0.000 0.278 168 c C 2.520 176.673 174.090 0.105 0.000 1.274 168 c CA 1.250 57.629 56.329 0.083 0.000 1.713 168 c CB -0.879 41.667 42.510 0.061 0.000 2.039 168 c HN 0.560 nan 8.230 nan 0.000 0.484 169 D N 0.654 121.060 120.400 0.009 0.000 2.123 169 D HA -0.122 4.518 4.640 0.000 0.000 0.196 169 D C 2.131 178.431 176.300 -0.001 0.000 0.992 169 D CA 1.805 55.798 54.000 -0.010 0.000 0.833 169 D CB -0.128 40.616 40.800 -0.094 0.000 0.954 169 D HN 0.428 nan 8.370 nan 0.000 0.455 170 A N 0.318 123.083 122.820 -0.092 0.000 1.902 170 A HA -0.207 4.113 4.320 0.000 0.000 0.217 170 A C 2.145 179.735 177.584 0.010 0.000 1.181 170 A CA 1.623 53.620 52.037 -0.068 0.000 0.623 170 A CB -0.486 18.463 19.000 -0.084 0.000 0.818 170 A HN 0.202 nan 8.150 nan 0.000 0.443 171 K N -1.532 118.890 120.400 0.037 0.000 2.009 171 K HA -0.173 4.148 4.320 0.000 0.000 0.210 171 K C 1.857 178.443 176.600 -0.022 0.000 1.049 171 K CA 1.923 58.214 56.287 0.007 0.000 0.929 171 K CB -0.436 32.067 32.500 0.005 0.000 0.714 171 K HN 0.591 nan 8.250 nan 0.000 0.440 172 Y N 1.287 121.571 120.300 -0.026 0.000 2.026 172 Y HA -0.231 4.319 4.550 0.000 0.000 0.253 172 Y C 0.850 176.753 175.900 0.006 0.000 1.098 172 Y CA 1.151 59.248 58.100 -0.005 0.000 1.074 172 Y CB -0.431 38.037 38.460 0.013 0.000 0.971 172 Y HN -0.243 nan 8.280 nan 0.000 0.482 173 V N 2.054 121.977 119.914 0.016 0.000 3.825 173 V HA -0.297 3.823 4.120 0.000 0.000 0.521 173 V C -0.311 175.792 176.094 0.016 0.000 0.682 173 V CA -0.170 62.139 62.300 0.015 0.000 2.054 173 V CB -0.698 31.134 31.823 0.014 0.000 2.452 173 V HN 0.313 nan 8.190 nan 0.000 0.514 174 R N 5.157 125.665 120.500 0.014 0.000 2.449 174 R HA 0.362 4.702 4.340 0.000 0.000 0.296 174 R C 0.953 177.266 176.300 0.022 0.000 1.047 174 R CA -0.023 56.086 56.100 0.014 0.000 1.018 174 R CB 0.414 30.723 30.300 0.015 0.000 0.962 174 R HN 0.759 nan 8.270 nan 0.000 0.428 175 I N 1.355 121.945 120.570 0.034 0.000 2.899 175 I HA -0.014 4.156 4.170 0.000 0.000 0.257 175 I C 0.386 176.552 176.117 0.080 0.000 1.115 175 I CA 0.493 61.833 61.300 0.066 0.000 1.451 175 I CB 0.405 38.468 38.000 0.106 0.000 1.251 175 I HN 0.122 nan 8.210 nan 0.000 0.456 176 V N 3.832 123.750 119.914 0.007 0.000 2.353 176 V HA 0.257 4.377 4.120 0.000 0.000 0.264 176 V C 0.284 176.389 176.094 0.019 0.000 1.049 176 V CA -0.446 61.847 62.300 -0.012 0.000 0.896 176 V CB 0.331 32.093 31.823 -0.101 0.000 1.025 176 V HN 0.221 nan 8.190 nan 0.000 0.475 177 R N 2.470 122.995 120.500 0.043 0.000 2.583 177 R HA 0.275 4.615 4.340 0.000 0.000 0.268 177 R C 0.645 176.941 176.300 -0.008 0.000 1.101 177 R CA -0.809 55.299 56.100 0.013 0.000 1.180 177 R CB 0.709 31.008 30.300 -0.002 0.000 1.128 177 R HN 0.568 nan 8.270 nan 0.000 0.568 178 D N 1.199 121.587 120.400 -0.020 0.000 2.218 178 D HA -0.139 4.501 4.640 0.000 0.000 0.204 178 D C 0.782 177.001 176.300 -0.135 0.000 0.976 178 D CA 1.337 55.331 54.000 -0.011 0.000 0.853 178 D CB -0.053 40.786 40.800 0.065 0.000 0.939 178 D HN 0.544 nan 8.370 nan 0.000 0.481 179 D N -0.458 119.706 120.400 -0.393 0.000 2.319 179 D HA -0.021 4.619 4.640 0.000 0.000 0.230 179 D C 0.651 176.850 176.300 -0.168 0.000 1.094 179 D CA 0.029 53.590 54.000 -0.732 0.000 0.856 179 D CB -0.101 40.025 40.800 -1.124 0.000 0.915 179 D HN 0.168 nan 8.370 nan 0.000 0.517 180 M N 0.127 119.700 119.600 -0.046 0.000 2.724 180 M HA 0.505 4.985 4.480 0.000 0.000 0.310 180 M C -1.072 175.262 176.300 0.056 0.000 1.217 180 M CA -1.340 53.989 55.300 0.047 0.000 0.894 180 M CB 2.724 35.367 32.600 0.072 0.000 1.719 180 M HN -0.058 nan 8.290 nan 0.000 0.479 181 L N 1.089 122.357 121.223 0.076 0.000 2.434 181 L HA 0.891 5.231 4.340 0.000 0.000 0.260 181 L C -1.382 175.540 176.870 0.085 0.000 0.983 181 L CA -0.928 53.951 54.840 0.064 0.000 0.820 181 L CB 1.570 43.661 42.059 0.053 0.000 1.361 181 L HN 0.993 nan 8.230 nan 0.000 0.410 182 c N 1.698 120.326 118.600 0.048 0.000 2.707 182 c HA 1.083 5.653 4.570 0.000 0.000 0.313 182 c C -0.145 173.966 174.090 0.034 0.000 1.209 182 c CA 0.191 56.570 56.329 0.083 0.000 1.635 182 c CB 0.662 43.181 42.510 0.015 0.000 2.206 182 c HN 1.765 nan 8.230 nan 0.000 0.485 183 A N 1.746 124.622 122.820 0.094 0.000 2.604 183 A HA 1.037 5.357 4.320 0.000 0.000 0.295 183 A C -0.106 177.511 177.584 0.055 0.000 1.067 183 A CA 0.440 52.471 52.037 -0.008 0.000 0.683 183 A CB 0.891 19.763 19.000 -0.213 0.000 1.281 183 A HN 3.229 nan 8.150 nan 0.000 0.407 184 G N 0.655 109.450 108.800 -0.009 0.000 2.555 184 G HA2 0.448 4.409 3.960 0.000 0.000 0.686 184 G HA3 0.448 4.409 3.960 0.000 0.000 0.686 184 G C -0.987 173.903 174.900 -0.016 0.000 1.275 184 G CA 0.105 45.199 45.100 -0.011 0.000 0.871 184 G HN 2.353 nan 8.290 nan 0.000 0.603 185 N N -2.994 115.691 118.700 -0.026 0.000 3.387 185 N HA 0.676 5.416 4.740 0.000 0.000 0.322 185 N C 1.132 176.625 175.510 -0.029 0.000 1.588 185 N CA 0.402 53.435 53.050 -0.028 0.000 0.778 185 N CB 0.214 38.682 38.487 -0.032 0.000 1.883 185 N HN 1.088 nan 8.380 nan 0.000 0.628 186 T N -3.157 111.379 114.554 -0.030 0.000 3.155 186 T HA 0.092 4.442 4.350 0.000 0.000 0.264 186 T C 0.938 175.625 174.700 -0.022 0.000 1.160 186 T CA 0.870 62.953 62.100 -0.028 0.000 1.075 186 T CB -0.276 68.575 68.868 -0.028 0.000 0.921 186 T HN 0.493 nan 8.240 nan 0.000 0.533 187 R N -0.301 120.185 120.500 -0.024 0.000 2.453 187 R HA 0.323 4.663 4.340 0.000 0.000 0.233 187 R C 0.037 176.322 176.300 -0.025 0.000 0.895 187 R CA -0.164 55.924 56.100 -0.021 0.000 1.028 187 R CB 0.858 31.145 30.300 -0.020 0.000 1.255 187 R HN 0.246 nan 8.270 nan 0.000 0.571 188 R N 0.621 121.101 120.500 -0.034 0.000 2.502 188 R HA 0.367 4.707 4.340 0.000 0.000 0.300 188 R C -1.482 174.801 176.300 -0.028 0.000 0.984 188 R CA -0.648 55.426 56.100 -0.043 0.000 0.882 188 R CB 1.868 32.121 30.300 -0.079 0.000 1.180 188 R HN -0.138 nan 8.270 nan 0.000 0.444 189 D N 0.399 120.790 120.400 -0.014 0.000 2.725 189 D HA 0.186 4.826 4.640 0.000 0.000 0.292 189 D C -1.132 175.177 176.300 0.015 0.000 1.288 189 D CA -0.313 53.693 54.000 0.010 0.000 0.784 189 D CB 1.866 42.665 40.800 -0.000 0.000 1.308 189 D HN 0.410 nan 8.370 nan 0.000 0.429 190 S N -0.515 115.198 115.700 0.021 0.000 2.651 190 S HA 0.810 5.280 4.470 0.000 0.000 0.291 190 S C -0.117 174.477 174.600 -0.010 0.000 1.141 190 S CA -0.599 57.604 58.200 0.006 0.000 1.027 190 S CB 1.749 64.948 63.200 -0.002 0.000 1.043 190 S HN 0.640 nan 8.310 nan 0.000 0.530 191 c N 0.146 118.754 118.600 0.014 0.000 3.307 191 c HA 0.572 5.142 4.570 0.000 0.000 0.350 191 c C -1.066 173.061 174.090 0.061 0.000 1.549 191 c CA -0.527 55.821 56.329 0.031 0.000 1.396 191 c CB 1.339 43.875 42.510 0.043 0.000 1.970 191 c HN 0.986 nan 8.230 nan 0.000 0.441 192 Q N 0.732 120.578 119.800 0.076 0.000 2.247 192 Q HA 0.415 4.755 4.340 0.000 0.000 0.288 192 Q C 0.846 176.933 176.000 0.146 0.000 1.079 192 Q CA 1.884 57.749 55.803 0.105 0.000 0.932 192 Q CB 0.084 28.880 28.738 0.098 0.000 1.133 192 Q HN 1.295 nan 8.270 nan 0.000 0.377 193 G N 2.632 111.538 108.800 0.176 0.000 2.316 193 G HA2 -0.185 3.775 3.960 0.000 0.000 0.203 193 G HA3 -0.185 3.775 3.960 0.000 0.000 0.203 193 G C 0.485 175.566 174.900 0.301 0.000 0.999 193 G CA 0.034 45.296 45.100 0.270 0.000 0.649 193 G HN 0.588 nan 8.290 nan 0.000 0.489 194 D N 1.218 121.723 120.400 0.176 0.000 2.346 194 D HA 0.194 4.834 4.640 0.000 0.000 0.206 194 D C 1.326 177.675 176.300 0.082 0.000 1.001 194 D CA 0.705 54.779 54.000 0.123 0.000 0.871 194 D CB 0.143 40.976 40.800 0.054 0.000 0.943 194 D HN 0.342 nan 8.370 nan 0.000 0.518 195 S N -0.231 115.520 115.700 0.086 0.000 2.599 195 S HA 0.212 4.682 4.470 0.000 0.000 0.303 195 S C 1.599 176.184 174.600 -0.026 0.000 1.267 195 S CA 0.917 59.155 58.200 0.064 0.000 1.055 195 S CB 0.649 63.964 63.200 0.191 0.000 0.790 195 S HN 0.494 nan 8.310 nan 0.000 0.500 196 G N 2.008 110.772 108.800 -0.060 0.000 2.205 196 G HA2 -0.209 3.751 3.960 0.000 0.000 0.261 196 G HA3 -0.209 3.751 3.960 0.000 0.000 0.261 196 G C 0.446 175.344 174.900 -0.003 0.000 0.980 196 G CA 0.102 45.155 45.100 -0.078 0.000 0.632 196 G HN 1.158 nan 8.290 nan 0.000 0.533 197 G N 0.520 109.336 108.800 0.028 0.000 2.616 197 G HA2 0.603 4.563 3.960 0.000 0.000 0.268 197 G HA3 0.603 4.563 3.960 0.000 0.000 0.268 197 G C -2.074 172.865 174.900 0.066 0.000 1.213 197 G CA -0.266 44.864 45.100 0.049 0.000 0.926 197 G HN 0.365 nan 8.290 nan 0.000 0.523 198 P HA 0.318 nan 4.420 nan 0.000 0.292 198 P C -1.159 176.139 177.300 -0.003 0.000 1.283 198 P CA -0.636 62.485 63.100 0.035 0.000 0.835 198 P CB 2.087 33.823 31.700 0.060 0.000 1.017 199 L N 5.406 126.597 121.223 -0.054 0.000 2.324 199 L HA 0.372 4.712 4.340 0.000 0.000 0.274 199 L C -0.683 176.089 176.870 -0.164 0.000 1.012 199 L CA -0.846 53.888 54.840 -0.176 0.000 0.859 199 L CB 0.740 42.535 42.059 -0.440 0.000 1.224 199 L HN 0.191 nan 8.230 nan 0.000 0.429 200 V N 1.742 121.639 119.914 -0.030 0.000 2.547 200 V HA 0.803 4.923 4.120 0.000 0.000 0.299 200 V C -0.282 176.017 176.094 0.341 0.000 1.040 200 V CA -0.564 61.810 62.300 0.123 0.000 0.913 200 V CB 1.247 33.236 31.823 0.277 0.000 0.992 200 V HN 0.802 nan 8.190 nan 0.000 0.449 201 c N 3.702 122.457 118.600 0.257 0.000 2.563 201 c HA 0.604 5.174 4.570 0.000 0.000 0.314 201 c C -0.087 174.034 174.090 0.052 0.000 1.199 201 c CA -0.891 55.567 56.329 0.215 0.000 1.564 201 c CB 1.375 43.906 42.510 0.035 0.000 2.173 201 c HN 1.058 nan 8.230 nan 0.000 0.485 202 K N 2.124 122.302 120.400 -0.370 0.000 2.267 202 K HA 0.599 4.919 4.320 0.000 0.000 0.282 202 K C -1.252 175.182 176.600 -0.276 0.000 1.078 202 K CA -0.047 55.781 56.287 -0.764 0.000 0.903 202 K CB 0.467 32.152 32.500 -1.357 0.000 1.111 202 K HN 0.625 nan 8.250 nan 0.000 0.475 203 V N 4.712 124.538 119.914 -0.146 0.000 2.483 203 V HA 0.151 4.271 4.120 0.000 0.000 0.297 203 V C -0.020 176.035 176.094 -0.066 0.000 1.027 203 V CA -0.915 61.354 62.300 -0.052 0.000 0.855 203 V CB 1.096 32.938 31.823 0.032 0.000 0.995 203 V HN 1.048 nan 8.190 nan 0.000 0.424 204 N N 3.805 122.468 118.700 -0.062 0.000 2.740 204 N HA -0.167 4.573 4.740 0.000 0.000 0.248 204 N C 0.846 176.321 175.510 -0.058 0.000 1.062 204 N CA 1.613 54.634 53.050 -0.049 0.000 0.704 204 N CB -0.978 37.487 38.487 -0.036 0.000 0.968 204 N HN 1.887 nan 8.380 nan 0.000 0.547 205 G N -0.643 108.102 108.800 -0.093 0.000 2.273 205 G HA2 -0.213 3.747 3.960 0.000 0.000 0.280 205 G HA3 -0.213 3.747 3.960 0.000 0.000 0.280 205 G C 0.003 174.842 174.900 -0.102 0.000 1.047 205 G CA 1.124 46.164 45.100 -0.101 0.000 0.869 205 G HN 1.635 nan 8.290 nan 0.000 0.502 206 T N -3.872 110.588 114.554 -0.157 0.000 3.105 206 T HA 0.468 4.818 4.350 0.000 0.000 0.321 206 T C -0.501 174.131 174.700 -0.112 0.000 1.135 206 T CA -0.979 61.077 62.100 -0.073 0.000 1.053 206 T CB 0.968 69.849 68.868 0.021 0.000 1.133 206 T HN 0.465 nan 8.240 nan 0.000 0.463 207 W N 2.795 124.171 121.300 0.127 0.000 2.419 207 W HA 0.595 5.255 4.660 0.000 0.000 0.312 207 W C -0.159 176.353 176.519 -0.011 0.000 1.323 207 W CA -0.820 56.589 57.345 0.106 0.000 1.293 207 W CB 0.462 30.042 29.460 0.199 0.000 1.324 207 W HN 0.491 nan 8.180 nan 0.000 0.512 208 L N 3.024 124.379 121.223 0.219 0.000 2.365 208 L HA 0.341 4.681 4.340 0.000 0.000 0.273 208 L C 0.138 177.027 176.870 0.031 0.000 1.000 208 L CA -1.220 53.708 54.840 0.147 0.000 0.819 208 L CB 1.797 44.040 42.059 0.305 0.000 1.284 208 L HN 0.315 nan 8.230 nan 0.000 0.418 209 Q N 1.463 121.228 119.800 -0.058 0.000 2.344 209 Q HA 0.270 4.610 4.340 0.000 0.000 0.253 209 Q C 0.518 176.432 176.000 -0.143 0.000 1.050 209 Q CA -0.104 55.616 55.803 -0.137 0.000 0.912 209 Q CB 1.542 30.190 28.738 -0.149 0.000 1.258 209 Q HN 0.865 nan 8.270 nan 0.000 0.443 210 A N 3.353 125.927 122.820 -0.409 0.000 2.021 210 A HA 0.294 4.614 4.320 0.000 0.000 0.216 210 A C 0.753 178.205 177.584 -0.221 0.000 1.163 210 A CA 1.093 52.758 52.037 -0.620 0.000 0.676 210 A CB 0.302 18.444 19.000 -1.430 0.000 0.818 210 A HN 0.740 nan 8.150 nan 0.000 0.453 211 G N -2.408 106.289 108.800 -0.171 0.000 2.649 211 G HA2 0.493 4.453 3.960 0.000 0.000 0.290 211 G HA3 0.493 4.453 3.960 0.000 0.000 0.290 211 G C -1.741 173.209 174.900 0.085 0.000 1.426 211 G CA -0.217 44.875 45.100 -0.013 0.000 0.794 211 G HN 0.348 nan 8.290 nan 0.000 0.483 212 V N 0.489 120.513 119.914 0.183 0.000 2.487 212 V HA 0.392 4.512 4.120 0.000 0.000 0.298 212 V C 0.361 176.581 176.094 0.210 0.000 1.028 212 V CA -0.771 61.626 62.300 0.162 0.000 0.860 212 V CB 1.596 33.464 31.823 0.074 0.000 0.991 212 V HN 0.654 nan 8.190 nan 0.000 0.427 213 V N 4.008 124.017 119.914 0.158 0.000 2.506 213 V HA 0.030 4.150 4.120 0.000 0.000 0.296 213 V C 1.157 177.206 176.094 -0.076 0.000 1.004 213 V CA 1.320 63.529 62.300 -0.151 0.000 1.150 213 V CB 0.591 32.363 31.823 -0.085 0.000 0.911 213 V HN 1.096 nan 8.190 nan 0.000 0.476 214 S N 5.247 120.862 115.700 -0.142 0.000 2.998 214 S HA 0.351 4.821 4.470 0.000 0.000 0.208 214 S C 0.091 174.838 174.600 0.245 0.000 0.876 214 S CA 0.178 58.476 58.200 0.163 0.000 0.836 214 S CB 0.482 63.829 63.200 0.245 0.000 0.817 214 S HN 0.886 nan 8.310 nan 0.000 0.631 215 W N -0.183 121.026 121.300 -0.151 0.000 2.871 215 W HA 0.650 5.310 4.660 0.000 0.000 0.416 215 W C -0.513 175.931 176.519 -0.125 0.000 1.108 215 W CA -0.453 56.804 57.345 -0.146 0.000 1.179 215 W CB 0.283 29.654 29.460 -0.149 0.000 1.479 215 W HN 0.724 nan 8.180 nan 0.000 0.598 216 G N 0.303 109.094 108.800 -0.014 0.000 2.361 216 G HA2 0.298 4.259 3.960 0.000 0.000 0.299 216 G HA3 0.298 4.259 3.960 0.000 0.000 0.299 216 G C -1.876 173.125 174.900 0.168 0.000 1.544 216 G CA -0.718 44.298 45.100 -0.140 0.000 0.860 216 G HN 0.822 nan 8.290 nan 0.000 0.610 220 c N 1.047 119.649 118.600 0.005 0.000 3.114 220 c HA 0.789 5.360 4.570 0.000 0.000 0.215 220 c C -0.390 173.694 174.090 -0.010 0.000 1.759 220 c CA -0.623 55.704 56.329 -0.003 0.000 1.455 220 c CB -1.055 41.460 42.510 0.009 0.000 2.528 220 c HN 0.575 nan 8.230 nan 0.000 0.511 221 Q N 0.046 119.819 119.800 -0.045 0.000 2.852 221 Q HA 0.170 4.510 4.340 0.000 0.000 0.250 221 Q C -3.152 172.797 176.000 -0.085 0.000 0.988 221 Q CA -0.859 54.909 55.803 -0.059 0.000 0.905 221 Q CB 0.798 29.498 28.738 -0.065 0.000 1.896 221 Q HN 0.007 nan 8.270 nan 0.000 0.464 222 P HA 0.041 nan 4.420 nan 0.000 0.261 222 P C -0.336 176.887 177.300 -0.128 0.000 1.183 222 P CA 0.786 63.837 63.100 -0.082 0.000 0.761 222 P CB 0.061 31.723 31.700 -0.062 0.000 0.785 223 N N 1.528 120.152 118.700 -0.127 0.000 2.725 223 N HA -0.210 4.530 4.740 0.000 0.000 0.249 223 N C -0.495 174.801 175.510 -0.357 0.000 1.103 223 N CA 0.207 53.153 53.050 -0.174 0.000 0.707 223 N CB -0.528 37.872 38.487 -0.145 0.000 1.043 223 N HN 0.385 nan 8.380 nan 0.000 0.553 224 R N -0.583 119.715 120.500 -0.337 0.000 2.655 224 R HA 0.243 4.583 4.340 0.000 0.000 0.261 224 R C -2.700 173.503 176.300 -0.161 0.000 1.624 224 R CA -1.089 54.681 56.100 -0.550 0.000 1.655 224 R CB 0.765 30.804 30.300 -0.434 0.000 1.356 224 R HN 0.167 nan 8.270 nan 0.000 0.684 225 P HA 0.076 nan 4.420 nan 0.000 0.274 225 P C 0.490 177.831 177.300 0.068 0.000 1.237 225 P CA -0.075 63.060 63.100 0.059 0.000 0.793 225 P CB 0.916 32.659 31.700 0.070 0.000 0.977 226 G N 2.239 111.050 108.800 0.019 0.000 2.380 226 G HA2 0.301 4.262 3.960 0.000 0.000 0.242 226 G HA3 0.301 4.262 3.960 0.000 0.000 0.242 226 G C -0.078 174.717 174.900 -0.176 0.000 1.298 226 G CA -0.348 44.683 45.100 -0.114 0.000 0.878 226 G HN 0.367 nan 8.290 nan 0.000 0.542 227 I N 1.740 121.977 120.570 -0.555 0.000 2.359 227 I HA 0.386 4.556 4.170 0.000 0.000 0.294 227 I C -0.736 175.094 176.117 -0.479 0.000 0.987 227 I CA -0.963 59.992 61.300 -0.575 0.000 1.225 227 I CB 1.147 38.349 38.000 -1.331 0.000 1.366 227 I HN 0.348 nan 8.210 nan 0.000 0.466 228 Y N 2.303 122.502 120.300 -0.169 0.000 2.536 228 Y HA 0.363 4.913 4.550 0.000 0.000 0.347 228 Y C 0.661 176.563 175.900 0.003 0.000 1.000 228 Y CA -1.066 56.998 58.100 -0.060 0.000 1.051 228 Y CB 1.482 39.906 38.460 -0.060 0.000 1.259 228 Y HN 0.381 nan 8.280 nan 0.000 0.468 229 T N 3.211 117.881 114.554 0.193 0.000 2.752 229 T HA 0.141 4.491 4.350 0.000 0.000 0.295 229 T C 0.244 175.056 174.700 0.187 0.000 0.923 229 T CA -0.483 61.715 62.100 0.162 0.000 1.112 229 T CB -0.105 68.820 68.868 0.095 0.000 0.884 229 T HN 0.403 nan 8.240 nan 0.000 0.525 230 R N 3.802 124.413 120.500 0.184 0.000 2.404 230 R HA 0.097 4.437 4.340 0.000 0.000 0.315 230 R C 0.943 177.406 176.300 0.272 0.000 1.032 230 R CA -0.214 56.001 56.100 0.191 0.000 0.992 230 R CB 0.128 30.530 30.300 0.170 0.000 0.959 230 R HN 0.499 nan 8.270 nan 0.000 0.428 231 V N 3.698 123.749 119.914 0.228 0.000 2.307 231 V HA -0.270 3.850 4.120 0.000 0.000 0.245 231 V C 2.479 178.727 176.094 0.257 0.000 1.045 231 V CA 2.342 64.791 62.300 0.249 0.000 1.024 231 V CB -0.741 31.182 31.823 0.167 0.000 0.651 231 V HN 1.016 nan 8.190 nan 0.000 0.449 232 T N -1.561 113.134 114.554 0.236 0.000 2.721 232 T HA -0.382 3.968 4.350 0.000 0.000 0.268 232 T C 1.837 176.612 174.700 0.124 0.000 1.038 232 T CA 2.309 64.512 62.100 0.172 0.000 1.145 232 T CB -0.788 68.171 68.868 0.151 0.000 0.858 232 T HN 0.495 nan 8.240 nan 0.000 0.459 233 Y N 1.363 121.664 120.300 0.001 0.000 2.274 233 Y HA -0.019 4.531 4.550 0.000 0.000 0.290 233 Y C 1.129 176.818 175.900 -0.351 0.000 1.145 233 Y CA 0.745 58.725 58.100 -0.200 0.000 1.203 233 Y CB -0.184 38.089 38.460 -0.312 0.000 0.984 233 Y HN 0.333 nan 8.280 nan 0.000 0.533 234 Y N -1.599 118.896 120.300 0.325 0.000 2.681 234 Y HA 0.136 4.686 4.550 0.000 0.000 0.267 234 Y C 1.356 177.420 175.900 0.275 0.000 1.166 234 Y CA -0.618 57.687 58.100 0.342 0.000 1.209 234 Y CB -0.002 38.675 38.460 0.362 0.000 1.161 234 Y HN 0.039 nan 8.280 nan 0.000 0.534 235 L N 0.515 121.864 121.223 0.209 0.000 2.013 235 L HA -0.250 4.090 4.340 0.000 0.000 0.212 235 L C 1.696 178.597 176.870 0.052 0.000 1.073 235 L CA 1.831 56.705 54.840 0.056 0.000 0.753 235 L CB -0.660 41.434 42.059 0.058 0.000 0.890 235 L HN 0.253 nan 8.230 nan 0.000 0.432 236 D N -2.126 118.367 120.400 0.154 0.000 2.144 236 D HA -0.261 4.379 4.640 0.000 0.000 0.199 236 D C 1.957 178.393 176.300 0.226 0.000 0.984 236 D CA 1.151 55.256 54.000 0.175 0.000 0.834 236 D CB -0.348 40.534 40.800 0.137 0.000 0.955 236 D HN 0.522 nan 8.370 nan 0.000 0.465 237 W N 1.657 123.062 121.300 0.176 0.000 2.388 237 W HA -0.048 4.612 4.660 0.000 0.000 0.294 237 W C 2.050 178.691 176.519 0.204 0.000 1.212 237 W CA 0.898 58.373 57.345 0.216 0.000 1.271 237 W CB -0.333 29.336 29.460 0.349 0.000 1.126 237 W HN -0.150 nan 8.180 nan 0.000 0.535 238 I N -0.229 120.396 120.570 0.091 0.000 2.142 238 I HA -0.353 3.817 4.170 0.000 0.000 0.240 238 I C 2.253 178.210 176.117 -0.267 0.000 1.078 238 I CA 1.411 62.588 61.300 -0.205 0.000 1.343 238 I CB -0.952 36.969 38.000 -0.132 0.000 1.046 238 I HN -0.027 nan 8.210 nan 0.000 0.405 239 H N -0.469 118.536 119.070 -0.108 0.000 2.561 239 H HA -0.144 4.413 4.556 0.000 0.000 0.278 239 H C 1.953 177.142 175.328 -0.232 0.000 1.014 239 H CA 0.893 56.844 56.048 -0.161 0.000 1.211 239 H CB -0.561 29.148 29.762 -0.089 0.000 1.365 239 H HN 0.391 nan 8.280 nan 0.000 0.594 240 H N -0.205 118.672 119.070 -0.322 0.000 2.495 240 H HA -0.101 4.455 4.556 0.000 0.000 0.287 240 H C 0.724 175.561 175.328 -0.819 0.000 1.033 240 H CA 1.169 56.876 56.048 -0.570 0.000 1.307 240 H CB 0.276 29.580 29.762 -0.764 0.000 1.401 240 H HN 0.341 nan 8.280 nan 0.000 0.555 241 Y N -1.382 118.734 120.300 -0.307 0.000 2.664 241 Y HA 0.201 4.751 4.550 0.000 0.000 0.278 241 Y C 0.974 176.408 175.900 -0.777 0.000 1.130 241 Y CA -0.087 57.704 58.100 -0.516 0.000 1.260 241 Y CB 0.703 38.681 38.460 -0.802 0.000 1.369 241 Y HN -0.189 nan 8.280 nan 0.000 0.499 242 V N 3.871 123.393 119.914 -0.653 0.000 2.385 242 V HA 0.218 4.338 4.120 0.000 0.000 0.269 242 V C -1.853 174.054 176.094 -0.310 0.000 1.043 242 V CA -1.924 59.933 62.300 -0.737 0.000 0.906 242 V CB 0.828 32.286 31.823 -0.610 0.000 0.995 242 V HN 0.008 nan 8.190 nan 0.000 0.467 243 P HA 0.123 nan 4.420 nan 0.000 0.302 243 P C -0.100 177.175 177.300 -0.042 0.000 1.301 243 P CA 0.021 63.038 63.100 -0.139 0.000 0.770 243 P CB 0.513 32.167 31.700 -0.076 0.000 1.458 244 K N 0.000 120.407 120.400 0.011 0.000 2.780 244 K HA 0.000 4.320 4.320 0.000 0.000 0.191 244 K CA 0.000 56.302 56.287 0.025 0.000 0.838 244 K CB 0.000 32.453 32.500 -0.078 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543