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 1v8o_1_F DATA FIRST_RESID 2 DATA SEQUENCE AVEYLVDASA LYALAAHYDK WIKHREKLAI LHLTIYEAGN ALWKEARLGR DATA SEQUENCE VDWAAASRHL KKVXSSFKVL EDPPLDEVXR VAVERGLTFY DASYAYVAES DATA SEQUENCE SGLVLVTQDR ELLAKTKGAI DVETLLVRLA AQ 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.594 177.584 0.016 0.000 1.274 2 A CA 0.000 52.046 52.037 0.015 0.000 0.836 2 A CB 0.000 19.017 19.000 0.029 0.000 0.831 3 V N 1.823 121.743 119.914 0.010 0.000 2.439 3 V HA 0.177 4.297 4.120 0.000 0.000 0.271 3 V C 1.003 177.071 176.094 -0.044 0.000 1.040 3 V CA 0.975 63.284 62.300 0.015 0.000 1.002 3 V CB 0.641 32.480 31.823 0.026 0.000 1.000 3 V HN 0.589 nan 8.190 nan 0.000 0.477 4 E N 2.964 123.111 120.200 -0.088 0.000 2.399 4 E HA 0.183 4.534 4.350 0.000 0.000 0.205 4 E C -0.769 175.533 176.600 -0.498 0.000 0.906 4 E CA 0.241 56.431 56.400 -0.349 0.000 0.998 4 E CB 0.739 30.106 29.700 -0.555 0.000 1.002 4 E HN 0.731 nan 8.360 nan 0.000 0.501 5 Y N 0.271 120.581 120.300 0.016 0.000 2.446 5 Y HA 0.421 4.971 4.550 0.000 0.000 0.345 5 Y C -0.636 175.299 175.900 0.058 0.000 0.984 5 Y CA -1.311 56.805 58.100 0.026 0.000 1.058 5 Y CB 1.519 39.989 38.460 0.017 0.000 1.220 5 Y HN -0.111 nan 8.280 nan 0.000 0.455 6 L N 3.764 125.119 121.223 0.220 0.000 2.276 6 L HA 0.654 4.994 4.340 0.000 0.000 0.286 6 L C -1.257 175.723 176.870 0.183 0.000 1.024 6 L CA -0.651 54.306 54.840 0.194 0.000 0.826 6 L CB 0.754 42.917 42.059 0.173 0.000 1.211 6 L HN 0.467 nan 8.230 nan 0.000 0.422 7 V N 5.169 125.182 119.914 0.164 0.000 2.439 7 V HA 0.403 4.523 4.120 0.000 0.000 0.282 7 V C -0.038 176.041 176.094 -0.025 0.000 1.039 7 V CA -0.629 61.696 62.300 0.043 0.000 0.913 7 V CB 1.356 33.195 31.823 0.027 0.000 0.983 7 V HN 0.892 nan 8.190 nan 0.000 0.460 8 D N 4.496 124.775 120.400 -0.201 0.000 2.539 8 D HA 0.485 5.126 4.640 0.000 0.000 0.276 8 D C 1.170 177.313 176.300 -0.261 0.000 1.206 8 D CA 0.015 53.742 54.000 -0.454 0.000 1.081 8 D CB 1.083 41.213 40.800 -1.116 0.000 1.142 8 D HN 0.414 nan 8.370 nan 0.000 0.595 9 A N -0.150 122.524 122.820 -0.244 0.000 1.877 9 A HA -0.133 4.187 4.320 0.000 0.000 0.216 9 A C 2.144 179.670 177.584 -0.096 0.000 1.186 9 A CA 2.731 54.701 52.037 -0.112 0.000 0.620 9 A CB -1.398 17.546 19.000 -0.094 0.000 0.822 9 A HN 0.649 nan 8.150 nan 0.000 0.443 10 S N 0.233 115.841 115.700 -0.152 0.000 2.399 10 S HA 0.017 4.488 4.470 0.000 0.000 0.231 10 S C 2.045 176.621 174.600 -0.040 0.000 1.022 10 S CA 1.380 59.514 58.200 -0.111 0.000 0.983 10 S CB -0.631 62.499 63.200 -0.116 0.000 0.803 10 S HN 0.867 nan 8.310 nan 0.000 0.480 11 A N 2.308 125.077 122.820 -0.085 0.000 1.872 11 A HA 0.187 4.507 4.320 0.000 0.000 0.214 11 A C 2.231 179.771 177.584 -0.073 0.000 1.187 11 A CA 1.134 53.123 52.037 -0.080 0.000 0.614 11 A CB -0.891 18.036 19.000 -0.120 0.000 0.826 11 A HN 0.448 nan 8.150 nan 0.000 0.442 12 L N -1.252 119.906 121.223 -0.108 0.000 2.051 12 L HA -0.230 4.110 4.340 0.000 0.000 0.214 12 L C 2.348 179.214 176.870 -0.007 0.000 1.076 12 L CA 2.220 56.961 54.840 -0.164 0.000 0.758 12 L CB -1.282 40.670 42.059 -0.179 0.000 0.890 12 L HN 0.518 nan 8.230 nan 0.000 0.433 13 Y N -0.104 120.146 120.300 -0.085 0.000 2.089 13 Y HA -0.195 4.355 4.550 0.000 0.000 0.282 13 Y C 2.637 178.541 175.900 0.006 0.000 1.139 13 Y CA 1.662 59.747 58.100 -0.025 0.000 1.123 13 Y CB -0.971 37.475 38.460 -0.024 0.000 0.980 13 Y HN 0.258 nan 8.280 nan 0.000 0.493 14 A N 0.207 123.125 122.820 0.162 0.000 1.869 14 A HA -0.247 4.073 4.320 0.000 0.000 0.218 14 A C 2.345 180.022 177.584 0.155 0.000 1.203 14 A CA 2.173 54.289 52.037 0.132 0.000 0.638 14 A CB -1.352 17.712 19.000 0.107 0.000 0.831 14 A HN 0.478 nan 8.150 nan 0.000 0.450 15 L N -0.694 120.584 121.223 0.091 0.000 2.021 15 L HA -0.277 4.063 4.340 0.000 0.000 0.215 15 L C 2.888 179.978 176.870 0.367 0.000 1.074 15 L CA 1.285 56.179 54.840 0.091 0.000 0.760 15 L CB -0.584 41.257 42.059 -0.363 0.000 0.889 15 L HN 0.453 nan 8.230 nan 0.000 0.433 16 A N -0.483 122.478 122.820 0.235 0.000 2.298 16 A HA -0.059 4.262 4.320 0.000 0.000 0.215 16 A C 1.702 179.400 177.584 0.190 0.000 1.193 16 A CA 1.612 53.815 52.037 0.276 0.000 0.697 16 A CB -0.663 18.346 19.000 0.016 0.000 0.774 16 A HN 0.466 nan 8.150 nan 0.000 0.492 17 A N -1.947 120.938 122.820 0.109 0.000 2.610 17 A HA 0.454 4.774 4.320 0.000 0.000 0.291 17 A C 0.444 177.866 177.584 -0.270 0.000 1.116 17 A CA -0.237 51.742 52.037 -0.096 0.000 0.963 17 A CB 0.251 19.123 19.000 -0.214 0.000 1.220 17 A HN 0.456 nan 8.150 nan 0.000 0.530 18 H N -2.520 116.757 119.070 0.345 0.000 3.109 18 H HA 0.054 4.610 4.556 0.000 0.000 0.248 18 H C 0.772 176.245 175.328 0.241 0.000 1.177 18 H CA -0.407 55.826 56.048 0.308 0.000 0.977 18 H CB -0.433 29.544 29.762 0.357 0.000 2.165 18 H HN 0.506 nan 8.280 nan 0.000 0.693 19 Y N 3.544 123.922 120.300 0.131 0.000 2.062 19 Y HA -0.375 4.175 4.550 0.000 0.000 0.273 19 Y C 2.309 177.720 175.900 -0.815 0.000 1.206 19 Y CA 2.706 60.522 58.100 -0.472 0.000 1.125 19 Y CB 0.099 38.431 38.460 -0.213 0.000 0.951 19 Y HN 0.345 nan 8.280 nan 0.000 0.501 20 D N -0.337 119.862 120.400 -0.335 0.000 2.117 20 D HA -0.222 4.419 4.640 0.000 0.000 0.197 20 D C 1.575 177.656 176.300 -0.365 0.000 0.987 20 D CA 1.716 55.506 54.000 -0.351 0.000 0.829 20 D CB -0.631 40.106 40.800 -0.105 0.000 0.961 20 D HN 0.409 nan 8.370 nan 0.000 0.460 21 K N -0.221 120.063 120.400 -0.193 0.000 2.574 21 K HA -0.043 4.277 4.320 0.000 0.000 0.193 21 K C 1.107 177.732 176.600 0.041 0.000 1.035 21 K CA 0.886 57.152 56.287 -0.035 0.000 0.982 21 K CB -0.079 32.484 32.500 0.105 0.000 0.795 21 K HN 0.583 nan 8.250 nan 0.000 0.491 22 W N -2.497 118.763 121.300 -0.067 0.000 1.686 22 W HA 0.180 4.840 4.660 0.000 0.000 0.209 22 W C 0.736 177.140 176.519 -0.192 0.000 0.828 22 W CA -0.429 56.894 57.345 -0.037 0.000 0.960 22 W CB -0.618 28.836 29.460 -0.011 0.000 0.883 22 W HN -0.149 nan 8.180 nan 0.000 0.533 23 I N 3.275 123.195 120.570 -1.083 0.000 2.530 23 I HA -0.190 3.981 4.170 0.000 0.000 0.257 23 I C 2.353 178.180 176.117 -0.482 0.000 1.179 23 I CA 1.730 62.423 61.300 -1.011 0.000 1.440 23 I CB -0.302 36.831 38.000 -1.446 0.000 1.087 23 I HN -0.038 nan 8.210 nan 0.000 0.440 24 K N -0.708 119.420 120.400 -0.453 0.000 2.362 24 K HA -0.132 4.188 4.320 0.000 0.000 0.200 24 K C 0.930 177.235 176.600 -0.492 0.000 1.046 24 K CA 1.017 57.029 56.287 -0.459 0.000 0.952 24 K CB -0.075 32.098 32.500 -0.546 0.000 0.753 24 K HN 0.519 nan 8.250 nan 0.000 0.466 25 H N -0.260 118.786 119.070 -0.041 0.000 2.592 25 H HA 0.068 4.624 4.556 0.000 0.000 0.279 25 H C 1.331 176.667 175.328 0.013 0.000 1.089 25 H CA 0.101 56.157 56.048 0.014 0.000 1.150 25 H CB 0.512 30.309 29.762 0.058 0.000 1.575 25 H HN 0.278 nan 8.280 nan 0.000 0.547 26 R N 1.824 122.345 120.500 0.035 0.000 2.165 26 R HA -0.212 4.128 4.340 0.000 0.000 0.254 26 R C 1.678 177.947 176.300 -0.051 0.000 1.153 26 R CA 2.147 58.218 56.100 -0.049 0.000 0.971 26 R CB -0.480 29.762 30.300 -0.097 0.000 0.878 26 R HN 0.263 nan 8.270 nan 0.000 0.449 27 E N 1.770 121.970 120.200 0.000 0.000 2.265 27 E HA -0.205 4.145 4.350 0.000 0.000 0.196 27 E C 1.183 177.813 176.600 0.049 0.000 0.996 27 E CA 1.468 57.880 56.400 0.020 0.000 0.832 27 E CB -0.131 29.583 29.700 0.023 0.000 0.756 27 E HN 0.605 nan 8.360 nan 0.000 0.491 28 K N -0.243 120.211 120.400 0.090 0.000 2.314 28 K HA 0.112 4.432 4.320 0.000 0.000 0.198 28 K C 0.085 176.791 176.600 0.177 0.000 1.045 28 K CA -0.073 56.296 56.287 0.137 0.000 0.988 28 K CB 0.245 32.873 32.500 0.213 0.000 0.783 28 K HN 0.021 nan 8.250 nan 0.000 0.484 29 L N 0.544 121.830 121.223 0.104 0.000 2.334 29 L HA 0.377 4.717 4.340 0.000 0.000 0.277 29 L C -0.148 176.822 176.870 0.165 0.000 1.075 29 L CA -0.257 54.653 54.840 0.116 0.000 0.804 29 L CB 1.423 43.410 42.059 -0.120 0.000 1.174 29 L HN -0.035 nan 8.230 nan 0.000 0.438 30 A N 3.689 126.675 122.820 0.277 0.000 2.532 30 A HA 0.980 5.300 4.320 0.000 0.000 0.290 30 A C -0.834 176.914 177.584 0.274 0.000 1.143 30 A CA -0.479 51.713 52.037 0.258 0.000 0.728 30 A CB 1.715 20.802 19.000 0.145 0.000 1.317 30 A HN 0.709 nan 8.150 nan 0.000 0.414 31 I N -2.406 118.275 120.570 0.186 0.000 3.354 31 I HA 0.735 4.905 4.170 0.000 0.000 0.316 31 I C -1.412 174.737 176.117 0.053 0.000 1.182 31 I CA -1.146 60.232 61.300 0.130 0.000 0.942 31 I CB 1.666 39.694 38.000 0.046 0.000 1.299 31 I HN 0.549 nan 8.210 nan 0.000 0.473 32 L N 1.045 122.302 121.223 0.056 0.000 2.331 32 L HA 0.476 4.816 4.340 0.000 0.000 0.268 32 L C 1.252 178.110 176.870 -0.020 0.000 1.015 32 L CA -0.935 53.879 54.840 -0.044 0.000 0.807 32 L CB 1.019 42.988 42.059 -0.150 0.000 1.293 32 L HN 0.618 nan 8.230 nan 0.000 0.451 33 H N 0.502 119.634 119.070 0.103 0.000 2.387 33 H HA -0.113 4.443 4.556 0.000 0.000 0.299 33 H C 1.981 177.462 175.328 0.254 0.000 1.090 33 H CA 1.377 57.526 56.048 0.167 0.000 1.332 33 H CB 0.365 30.238 29.762 0.185 0.000 1.386 33 H HN 0.484 nan 8.280 nan 0.000 0.516 34 L N 0.761 122.169 121.223 0.308 0.000 2.043 34 L HA -0.230 4.110 4.340 0.000 0.000 0.212 34 L C 2.172 179.214 176.870 0.286 0.000 1.075 34 L CA 1.760 56.774 54.840 0.291 0.000 0.752 34 L CB -0.503 41.650 42.059 0.157 0.000 0.891 34 L HN 0.300 nan 8.230 nan 0.000 0.432 35 T N 0.332 115.030 114.554 0.240 0.000 2.699 35 T HA -0.233 4.117 4.350 0.000 0.000 0.268 35 T C 1.937 176.685 174.700 0.080 0.000 1.036 35 T CA 1.611 63.823 62.100 0.187 0.000 1.147 35 T CB -0.263 68.689 68.868 0.140 0.000 0.862 35 T HN 0.215 nan 8.240 nan 0.000 0.446 36 I N 0.416 121.003 120.570 0.028 0.000 2.091 36 I HA -0.193 3.977 4.170 0.000 0.000 0.239 36 I C 2.305 178.306 176.117 -0.194 0.000 1.061 36 I CA 1.844 63.061 61.300 -0.139 0.000 1.317 36 I CB -1.327 36.484 38.000 -0.315 0.000 1.031 36 I HN 0.300 nan 8.210 nan 0.000 0.401 37 Y N 1.211 121.538 120.300 0.046 0.000 2.145 37 Y HA -0.185 4.365 4.550 0.000 0.000 0.286 37 Y C 2.731 178.625 175.900 -0.009 0.000 1.145 37 Y CA 1.331 59.437 58.100 0.009 0.000 1.148 37 Y CB -0.675 37.779 38.460 -0.011 0.000 0.981 37 Y HN 0.222 nan 8.280 nan 0.000 0.507 38 E N -0.021 120.257 120.200 0.129 0.000 2.085 38 E HA -0.243 4.107 4.350 0.000 0.000 0.194 38 E C 2.389 179.010 176.600 0.036 0.000 0.994 38 E CA 1.071 57.491 56.400 0.034 0.000 0.801 38 E CB -0.282 29.431 29.700 0.022 0.000 0.743 38 E HN 0.481 nan 8.360 nan 0.000 0.453 39 A N 0.762 123.623 122.820 0.068 0.000 1.929 39 A HA -0.044 4.276 4.320 0.000 0.000 0.216 39 A C 2.346 180.038 177.584 0.181 0.000 1.176 39 A CA 1.507 53.635 52.037 0.153 0.000 0.628 39 A CB -0.846 18.247 19.000 0.156 0.000 0.816 39 A HN 0.364 nan 8.150 nan 0.000 0.444 40 G N -0.020 108.840 108.800 0.100 0.000 2.404 40 G HA2 -0.295 3.665 3.960 0.000 0.000 0.215 40 G HA3 -0.295 3.665 3.960 0.000 0.000 0.215 40 G C 1.561 176.558 174.900 0.163 0.000 1.174 40 G CA 0.978 46.140 45.100 0.102 0.000 0.780 40 G HN 0.571 nan 8.290 nan 0.000 0.537 41 N N 1.224 120.005 118.700 0.135 0.000 2.223 41 N HA -0.102 4.638 4.740 0.000 0.000 0.185 41 N C 2.478 178.156 175.510 0.280 0.000 1.016 41 N CA 1.240 54.411 53.050 0.201 0.000 0.863 41 N CB -0.132 38.416 38.487 0.103 0.000 0.983 41 N HN 0.256 nan 8.380 nan 0.000 0.429 42 A N 2.033 124.937 122.820 0.139 0.000 1.858 42 A HA -0.091 4.229 4.320 0.000 0.000 0.216 42 A C 2.352 180.023 177.584 0.144 0.000 1.190 42 A CA 0.730 52.791 52.037 0.040 0.000 0.617 42 A CB -0.947 17.916 19.000 -0.228 0.000 0.827 42 A HN 0.362 nan 8.150 nan 0.000 0.443 43 L N -1.570 119.818 121.223 0.275 0.000 2.042 43 L HA -0.221 4.119 4.340 0.000 0.000 0.210 43 L C 2.436 179.429 176.870 0.205 0.000 1.076 43 L CA 2.546 57.554 54.840 0.280 0.000 0.749 43 L CB -0.547 41.674 42.059 0.270 0.000 0.893 43 L HN 0.802 nan 8.230 nan 0.000 0.432 44 W N 1.354 122.680 121.300 0.043 0.000 2.338 44 W HA -0.274 4.386 4.660 0.000 0.000 0.304 44 W C 2.506 179.011 176.519 -0.023 0.000 1.212 44 W CA 1.969 59.302 57.345 -0.020 0.000 1.264 44 W CB -0.251 29.184 29.460 -0.042 0.000 1.142 44 W HN -0.038 nan 8.180 nan 0.000 0.512 45 K N -0.110 120.144 120.400 -0.244 0.000 2.063 45 K HA -0.205 4.115 4.320 0.000 0.000 0.208 45 K C 1.952 178.358 176.600 -0.322 0.000 1.048 45 K CA 1.781 57.783 56.287 -0.476 0.000 0.928 45 K CB -0.313 32.072 32.500 -0.192 0.000 0.713 45 K HN 0.158 nan 8.250 nan 0.000 0.442 46 E N 0.340 120.461 120.200 -0.132 0.000 2.118 46 E HA -0.196 4.154 4.350 0.000 0.000 0.195 46 E C 2.009 178.557 176.600 -0.085 0.000 0.992 46 E CA 1.228 57.592 56.400 -0.061 0.000 0.804 46 E CB -0.159 29.567 29.700 0.043 0.000 0.741 46 E HN 0.332 nan 8.360 nan 0.000 0.458 47 A N 1.729 124.480 122.820 -0.115 0.000 1.873 47 A HA -0.133 4.187 4.320 0.000 0.000 0.215 47 A C 2.190 179.635 177.584 -0.232 0.000 1.186 47 A CA 0.937 52.915 52.037 -0.098 0.000 0.616 47 A CB -0.286 18.645 19.000 -0.115 0.000 0.823 47 A HN -0.010 nan 8.150 nan 0.000 0.442 48 R N -0.207 120.009 120.500 -0.474 0.000 2.105 48 R HA -0.036 4.304 4.340 0.000 0.000 0.239 48 R C 1.216 177.359 176.300 -0.260 0.000 1.135 48 R CA 1.024 56.847 56.100 -0.461 0.000 0.967 48 R CB -0.706 29.131 30.300 -0.773 0.000 0.861 48 R HN 0.569 nan 8.270 nan 0.000 0.442 49 L N 0.509 121.598 121.223 -0.224 0.000 2.715 49 L HA 0.206 4.546 4.340 0.000 0.000 0.238 49 L C 0.297 177.123 176.870 -0.073 0.000 1.212 49 L CA 0.046 54.807 54.840 -0.131 0.000 1.017 49 L CB -0.283 41.703 42.059 -0.121 0.000 1.269 49 L HN 0.246 nan 8.230 nan 0.000 0.452 50 G N 1.748 110.514 108.800 -0.056 0.000 3.038 50 G HA2 -0.239 3.721 3.960 0.000 0.000 0.241 50 G HA3 -0.239 3.721 3.960 0.000 0.000 0.241 50 G C -0.228 174.680 174.900 0.013 0.000 0.968 50 G CA -0.468 44.627 45.100 -0.008 0.000 0.949 50 G HN 0.325 nan 8.290 nan 0.000 0.394 51 R N 3.750 124.284 120.500 0.055 0.000 2.734 51 R HA 0.372 4.712 4.340 0.000 0.000 0.268 51 R C 1.542 177.895 176.300 0.087 0.000 1.785 51 R CA 0.085 56.222 56.100 0.062 0.000 1.461 51 R CB 0.320 30.660 30.300 0.067 0.000 1.308 51 R HN 0.614 nan 8.270 nan 0.000 0.586 52 V N 1.485 121.427 119.914 0.047 0.000 2.354 52 V HA -0.408 3.712 4.120 0.000 0.000 0.250 52 V C 0.820 176.886 176.094 -0.047 0.000 1.088 52 V CA 2.711 65.019 62.300 0.013 0.000 1.104 52 V CB -0.508 31.306 31.823 -0.015 0.000 0.847 52 V HN 0.778 nan 8.190 nan 0.000 0.468 53 D N -0.585 119.769 120.400 -0.077 0.000 3.139 53 D HA 0.064 4.704 4.640 0.000 0.000 0.268 53 D C 1.140 177.334 176.300 -0.176 0.000 1.322 53 D CA -0.309 53.572 54.000 -0.199 0.000 0.940 53 D CB -0.777 39.917 40.800 -0.177 0.000 1.050 53 D HN 0.770 nan 8.370 nan 0.000 0.503 54 W N 0.381 121.654 121.300 -0.045 0.000 2.374 54 W HA -0.086 4.574 4.660 0.000 0.000 0.288 54 W C 1.177 177.669 176.519 -0.045 0.000 1.218 54 W CA 0.690 58.015 57.345 -0.033 0.000 1.245 54 W CB -0.859 28.599 29.460 -0.002 0.000 1.126 54 W HN 0.215 nan 8.180 nan 0.000 0.545 55 A N 2.401 124.645 122.820 -0.961 0.000 1.828 55 A HA -0.041 4.279 4.320 0.000 0.000 0.215 55 A C 2.419 179.772 177.584 -0.385 0.000 1.203 55 A CA 3.086 54.577 52.037 -0.910 0.000 0.614 55 A CB -1.454 16.820 19.000 -1.210 0.000 0.844 55 A HN 0.341 nan 8.150 nan 0.000 0.445 56 A N -0.345 122.229 122.820 -0.409 0.000 1.917 56 A HA 0.060 4.380 4.320 0.000 0.000 0.219 56 A C 2.526 179.736 177.584 -0.623 0.000 1.182 56 A CA 2.632 54.418 52.037 -0.419 0.000 0.633 56 A CB -1.164 17.610 19.000 -0.377 0.000 0.819 56 A HN 1.212 nan 8.150 nan 0.000 0.448 57 A N 0.267 122.826 122.820 -0.434 0.000 1.877 57 A HA -0.127 4.193 4.320 0.000 0.000 0.216 57 A C 2.539 180.039 177.584 -0.140 0.000 1.186 57 A CA 2.563 54.412 52.037 -0.314 0.000 0.620 57 A CB -1.116 17.821 19.000 -0.105 0.000 0.822 57 A HN 1.147 nan 8.150 nan 0.000 0.443 58 S N -0.591 115.101 115.700 -0.013 0.000 2.419 58 S HA -0.170 4.300 4.470 0.000 0.000 0.233 58 S C 2.000 176.623 174.600 0.038 0.000 1.016 58 S CA 1.333 59.581 58.200 0.081 0.000 0.974 58 S CB -0.401 62.933 63.200 0.224 0.000 0.786 58 S HN 0.584 nan 8.310 nan 0.000 0.492 59 R N 0.093 120.579 120.500 -0.023 0.000 2.090 59 R HA 0.068 4.408 4.340 0.000 0.000 0.228 59 R C 2.357 178.728 176.300 0.118 0.000 1.110 59 R CA 1.537 57.656 56.100 0.032 0.000 0.973 59 R CB -0.336 29.973 30.300 0.015 0.000 0.869 59 R HN 0.701 nan 8.270 nan 0.000 0.440 60 H N -0.162 118.884 119.070 -0.041 0.000 2.389 60 H HA -0.087 4.469 4.556 0.000 0.000 0.299 60 H C 2.177 177.473 175.328 -0.053 0.000 1.081 60 H CA 0.737 56.743 56.048 -0.071 0.000 1.345 60 H CB 0.162 29.869 29.762 -0.092 0.000 1.393 60 H HN 0.143 nan 8.280 nan 0.000 0.520 61 L N 1.265 122.538 121.223 0.083 0.000 2.083 61 L HA -0.187 4.153 4.340 0.000 0.000 0.209 61 L C 2.509 179.413 176.870 0.058 0.000 1.083 61 L CA 1.234 56.094 54.840 0.035 0.000 0.752 61 L CB -0.212 41.852 42.059 0.008 0.000 0.899 61 L HN 0.236 nan 8.230 nan 0.000 0.433 62 K N 0.267 120.705 120.400 0.064 0.000 2.002 62 K HA -0.230 4.090 4.320 0.000 0.000 0.209 62 K C 2.091 178.741 176.600 0.083 0.000 1.048 62 K CA 1.596 57.922 56.287 0.064 0.000 0.930 62 K CB 0.038 32.573 32.500 0.059 0.000 0.714 62 K HN 0.249 nan 8.250 nan 0.000 0.438 63 K N 0.509 120.953 120.400 0.073 0.000 2.002 63 K HA -0.070 4.250 4.320 0.000 0.000 0.209 63 K C 1.355 178.036 176.600 0.135 0.000 1.048 63 K CA 1.012 57.340 56.287 0.068 0.000 0.930 63 K CB -0.375 32.122 32.500 -0.006 0.000 0.714 63 K HN -0.036 nan 8.250 nan 0.000 0.438 67 S N 0.535 116.429 115.700 0.324 0.000 2.524 67 S HA 0.445 4.915 4.470 0.000 0.000 0.216 67 S C 0.004 174.667 174.600 0.106 0.000 0.987 67 S CA -0.321 57.998 58.200 0.197 0.000 0.909 67 S CB -0.604 62.708 63.200 0.186 0.000 0.781 67 S HN 0.369 nan 8.310 nan 0.000 0.521 68 F N 2.777 122.819 119.950 0.155 0.000 2.404 68 F HA 0.528 5.055 4.527 0.000 0.000 0.345 68 F C 0.544 176.388 175.800 0.073 0.000 1.110 68 F CA -1.218 56.849 58.000 0.112 0.000 1.130 68 F CB 0.934 39.984 39.000 0.083 0.000 1.129 68 F HN -0.025 nan 8.300 nan 0.000 0.500 69 K N 1.670 122.183 120.400 0.189 0.000 2.258 69 K HA 0.483 4.803 4.320 0.000 0.000 0.264 69 K C -1.226 175.441 176.600 0.111 0.000 1.007 69 K CA -0.270 56.089 56.287 0.121 0.000 0.941 69 K CB 0.711 33.260 32.500 0.082 0.000 0.966 69 K HN 0.460 nan 8.250 nan 0.000 0.480 70 V N 5.783 125.720 119.914 0.038 0.000 2.376 70 V HA 0.259 4.379 4.120 0.000 0.000 0.287 70 V C 0.018 176.063 176.094 -0.083 0.000 1.015 70 V CA -0.842 61.415 62.300 -0.072 0.000 0.834 70 V CB 0.923 32.616 31.823 -0.216 0.000 1.001 70 V HN 0.684 nan 8.190 nan 0.000 0.428 71 L N 2.932 124.121 121.223 -0.056 0.000 2.475 71 L HA 0.402 4.742 4.340 0.000 0.000 0.250 71 L C 0.843 177.714 176.870 0.002 0.000 1.224 71 L CA -0.432 54.403 54.840 -0.008 0.000 0.821 71 L CB 0.470 42.537 42.059 0.013 0.000 1.141 71 L HN 0.585 nan 8.230 nan 0.000 0.494 72 E N -0.051 120.192 120.200 0.071 0.000 2.371 72 E HA 0.085 4.435 4.350 0.000 0.000 0.257 72 E C -1.076 175.610 176.600 0.143 0.000 1.134 72 E CA -0.766 55.718 56.400 0.140 0.000 0.919 72 E CB 0.583 30.352 29.700 0.114 0.000 1.025 72 E HN 0.379 nan 8.360 nan 0.000 0.438 73 D N 2.309 122.820 120.400 0.185 0.000 2.424 73 D HA 0.117 4.757 4.640 0.000 0.000 0.244 73 D C -2.060 174.305 176.300 0.108 0.000 1.134 73 D CA -0.996 53.093 54.000 0.147 0.000 0.881 73 D CB 0.330 41.211 40.800 0.135 0.000 1.191 73 D HN 0.118 nan 8.370 nan 0.000 0.445 74 P HA 0.245 nan 4.420 nan 0.000 0.272 74 P C -2.555 174.760 177.300 0.027 0.000 1.240 74 P CA -1.048 62.107 63.100 0.092 0.000 0.791 74 P CB -0.116 31.613 31.700 0.048 0.000 0.978 75 P HA 0.168 nan 4.420 nan 0.000 0.282 75 P C 0.819 178.084 177.300 -0.058 0.000 1.262 75 P CA -0.276 62.803 63.100 -0.035 0.000 0.773 75 P CB 0.477 32.147 31.700 -0.050 0.000 0.879 76 L N 2.373 123.626 121.223 0.050 0.000 2.089 76 L HA -0.308 4.032 4.340 0.000 0.000 0.213 76 L C 1.677 178.597 176.870 0.082 0.000 1.079 76 L CA 1.962 56.912 54.840 0.182 0.000 0.758 76 L CB -0.421 41.687 42.059 0.080 0.000 0.891 76 L HN 0.328 nan 8.230 nan 0.000 0.433 77 D N -0.028 120.362 120.400 -0.016 0.000 2.380 77 D HA -0.283 4.357 4.640 0.000 0.000 0.198 77 D C 2.037 178.270 176.300 -0.112 0.000 1.027 77 D CA 2.175 56.144 54.000 -0.052 0.000 0.880 77 D CB -0.104 40.661 40.800 -0.058 0.000 1.064 77 D HN 0.411 nan 8.370 nan 0.000 0.465 78 E N 0.012 120.058 120.200 -0.258 0.000 2.077 78 E HA -0.074 4.276 4.350 0.000 0.000 0.193 78 E C 1.394 177.716 176.600 -0.463 0.000 0.989 78 E CA 0.150 56.296 56.400 -0.422 0.000 0.800 78 E CB -0.608 28.565 29.700 -0.879 0.000 0.746 78 E HN 0.203 nan 8.360 nan 0.000 0.452 82 V N 2.279 122.178 119.914 -0.026 0.000 2.392 82 V HA -0.236 3.884 4.120 0.000 0.000 0.249 82 V C 2.519 178.609 176.094 -0.008 0.000 1.059 82 V CA 2.511 64.811 62.300 0.000 0.000 1.051 82 V CB -0.657 31.178 31.823 0.020 0.000 0.658 82 V HN 0.506 nan 8.190 nan 0.000 0.455 83 A N 0.011 122.814 122.820 -0.029 0.000 1.841 83 A HA -0.147 4.173 4.320 0.000 0.000 0.214 83 A C 2.375 179.967 177.584 0.012 0.000 1.195 83 A CA 2.028 54.060 52.037 -0.008 0.000 0.611 83 A CB -0.831 18.172 19.000 0.005 0.000 0.835 83 A HN 0.313 nan 8.150 nan 0.000 0.443 84 V N 0.396 120.320 119.914 0.017 0.000 2.392 84 V HA -0.298 3.822 4.120 0.000 0.000 0.249 84 V C 2.390 178.491 176.094 0.012 0.000 1.059 84 V CA 2.428 64.737 62.300 0.015 0.000 1.051 84 V CB -0.952 30.879 31.823 0.013 0.000 0.658 84 V HN 0.635 nan 8.190 nan 0.000 0.455 85 E N -0.081 120.126 120.200 0.011 0.000 2.076 85 E HA -0.060 4.290 4.350 0.000 0.000 0.190 85 E C 2.120 178.728 176.600 0.014 0.000 0.979 85 E CA 0.617 57.024 56.400 0.012 0.000 0.807 85 E CB -0.070 29.638 29.700 0.014 0.000 0.761 85 E HN 0.543 nan 8.360 nan 0.000 0.454 86 R N 0.002 120.511 120.500 0.016 0.000 2.356 86 R HA 0.139 4.479 4.340 0.000 0.000 0.234 86 R C 0.675 176.986 176.300 0.018 0.000 0.929 86 R CA 0.435 56.545 56.100 0.018 0.000 1.084 86 R CB 0.614 30.927 30.300 0.021 0.000 1.105 86 R HN 0.177 nan 8.270 nan 0.000 0.515 87 G N 1.748 110.559 108.800 0.017 0.000 2.249 87 G HA2 -0.280 3.680 3.960 0.000 0.000 0.273 87 G HA3 -0.280 3.680 3.960 0.000 0.000 0.273 87 G C -0.035 174.879 174.900 0.025 0.000 1.036 87 G CA 0.162 45.274 45.100 0.019 0.000 0.824 87 G HN 0.197 nan 8.290 nan 0.000 0.504 88 L N 0.228 121.466 121.223 0.025 0.000 2.334 88 L HA 0.704 5.044 4.340 0.000 0.000 0.270 88 L C 1.370 178.262 176.870 0.037 0.000 1.018 88 L CA -0.571 54.289 54.840 0.034 0.000 0.811 88 L CB 1.629 43.706 42.059 0.030 0.000 1.271 88 L HN 0.340 nan 8.230 nan 0.000 0.443 89 T N -2.724 111.864 114.554 0.058 0.000 2.849 89 T HA 0.122 4.472 4.350 0.000 0.000 0.284 89 T C 0.841 175.566 174.700 0.041 0.000 1.004 89 T CA -0.277 61.860 62.100 0.061 0.000 1.021 89 T CB 0.656 69.591 68.868 0.111 0.000 1.013 89 T HN 0.436 nan 8.240 nan 0.000 0.527 90 F N 0.660 120.506 119.950 -0.172 0.000 2.161 90 F HA -0.056 4.471 4.527 0.000 0.000 0.300 90 F C 1.761 177.485 175.800 -0.126 0.000 1.089 90 F CA 1.270 59.145 58.000 -0.208 0.000 1.282 90 F CB -0.537 38.256 39.000 -0.345 0.000 1.010 90 F HN 0.637 nan 8.300 nan 0.000 0.485 91 Y N 0.459 120.871 120.300 0.187 0.000 2.114 91 Y HA -0.226 4.324 4.550 0.000 0.000 0.284 91 Y C 2.493 178.484 175.900 0.152 0.000 1.143 91 Y CA 1.465 59.658 58.100 0.156 0.000 1.135 91 Y CB -1.273 37.302 38.460 0.192 0.000 0.980 91 Y HN 0.027 nan 8.280 nan 0.000 0.499 92 D N -0.413 120.165 120.400 0.298 0.000 2.117 92 D HA -0.124 4.516 4.640 0.000 0.000 0.198 92 D C 2.298 178.692 176.300 0.156 0.000 0.982 92 D CA 1.437 55.588 54.000 0.251 0.000 0.828 92 D CB -0.597 40.292 40.800 0.148 0.000 0.967 92 D HN 0.286 nan 8.370 nan 0.000 0.464 93 A N 0.521 123.350 122.820 0.016 0.000 2.024 93 A HA -0.170 4.150 4.320 0.000 0.000 0.220 93 A C 2.407 179.927 177.584 -0.107 0.000 1.164 93 A CA 1.700 53.699 52.037 -0.064 0.000 0.643 93 A CB -0.448 18.454 19.000 -0.164 0.000 0.806 93 A HN 0.139 nan 8.150 nan 0.000 0.451 94 S N -1.383 114.195 115.700 -0.203 0.000 2.355 94 S HA -0.136 4.334 4.470 0.000 0.000 0.222 94 S C 1.782 176.302 174.600 -0.133 0.000 1.031 94 S CA 1.553 59.600 58.200 -0.255 0.000 0.993 94 S CB -0.546 62.450 63.200 -0.340 0.000 0.859 94 S HN 0.711 nan 8.310 nan 0.000 0.453 95 Y N 1.792 122.106 120.300 0.023 0.000 2.114 95 Y HA -0.120 4.430 4.550 0.000 0.000 0.284 95 Y C 2.739 178.657 175.900 0.031 0.000 1.143 95 Y CA 0.839 58.960 58.100 0.036 0.000 1.135 95 Y CB -0.865 37.615 38.460 0.033 0.000 0.980 95 Y HN 0.251 nan 8.280 nan 0.000 0.499 96 A N -0.248 122.683 122.820 0.185 0.000 1.873 96 A HA -0.318 4.002 4.320 0.000 0.000 0.218 96 A C 2.074 179.704 177.584 0.076 0.000 1.193 96 A CA 2.156 54.258 52.037 0.107 0.000 0.629 96 A CB -1.513 17.538 19.000 0.086 0.000 0.826 96 A HN 0.607 nan 8.150 nan 0.000 0.447 97 Y N 0.525 120.805 120.300 -0.033 0.000 2.070 97 Y HA -0.207 4.343 4.550 0.000 0.000 0.279 97 Y C 2.477 178.357 175.900 -0.033 0.000 1.134 97 Y CA 2.139 60.210 58.100 -0.048 0.000 1.113 97 Y CB -0.699 37.705 38.460 -0.092 0.000 0.981 97 Y HN 0.059 nan 8.280 nan 0.000 0.487 98 V N 0.824 120.733 119.914 -0.009 0.000 2.250 98 V HA -0.426 3.694 4.120 0.000 0.000 0.250 98 V C 2.685 178.705 176.094 -0.123 0.000 1.060 98 V CA 2.207 64.455 62.300 -0.086 0.000 1.030 98 V CB -1.803 30.020 31.823 0.000 0.000 0.643 98 V HN 0.629 nan 8.190 nan 0.000 0.445 99 A N -0.769 122.029 122.820 -0.036 0.000 1.849 99 A HA -0.310 4.010 4.320 0.000 0.000 0.217 99 A C 2.217 179.753 177.584 -0.080 0.000 1.202 99 A CA 2.274 54.299 52.037 -0.020 0.000 0.629 99 A CB -0.719 18.309 19.000 0.047 0.000 0.834 99 A HN 0.617 nan 8.150 nan 0.000 0.447 100 E N -0.803 119.338 120.200 -0.098 0.000 2.058 100 E HA -0.177 4.173 4.350 0.000 0.000 0.194 100 E C 2.405 178.896 176.600 -0.183 0.000 0.997 100 E CA 1.339 57.670 56.400 -0.116 0.000 0.801 100 E CB -0.176 29.468 29.700 -0.093 0.000 0.746 100 E HN 0.599 nan 8.360 nan 0.000 0.450 101 S N 0.147 115.645 115.700 -0.336 0.000 2.343 101 S HA -0.121 4.349 4.470 0.000 0.000 0.219 101 S C 1.827 176.299 174.600 -0.213 0.000 1.033 101 S CA 1.528 59.504 58.200 -0.374 0.000 1.014 101 S CB -0.111 62.637 63.200 -0.753 0.000 0.915 101 S HN 0.100 nan 8.310 nan 0.000 0.435 102 S N 0.665 116.257 115.700 -0.180 0.000 2.803 102 S HA 0.289 4.759 4.470 0.000 0.000 0.226 102 S C 1.138 175.687 174.600 -0.085 0.000 0.962 102 S CA 0.512 58.650 58.200 -0.104 0.000 0.968 102 S CB -0.549 62.607 63.200 -0.072 0.000 0.786 102 S HN 0.949 nan 8.310 nan 0.000 0.527 103 G N 1.468 110.211 108.800 -0.095 0.000 2.341 103 G HA2 -0.271 3.689 3.960 0.000 0.000 0.292 103 G HA3 -0.271 3.689 3.960 0.000 0.000 0.292 103 G C -0.063 174.787 174.900 -0.084 0.000 1.021 103 G CA 0.268 45.319 45.100 -0.081 0.000 0.905 103 G HN 0.495 nan 8.290 nan 0.000 0.508 104 L N -1.224 119.952 121.223 -0.078 0.000 2.358 104 L HA 0.648 4.988 4.340 0.000 0.000 0.268 104 L C 0.684 177.515 176.870 -0.065 0.000 1.032 104 L CA -1.321 53.469 54.840 -0.083 0.000 0.805 104 L CB 1.832 43.866 42.059 -0.041 0.000 1.253 104 L HN -0.080 nan 8.230 nan 0.000 0.452 105 V N 2.783 122.644 119.914 -0.088 0.000 2.348 105 V HA 0.203 4.323 4.120 0.000 0.000 0.270 105 V C 0.152 176.322 176.094 0.126 0.000 1.037 105 V CA -0.367 61.935 62.300 0.004 0.000 0.872 105 V CB 1.326 33.138 31.823 -0.018 0.000 1.002 105 V HN 0.435 nan 8.190 nan 0.000 0.464 106 L N 6.737 128.017 121.223 0.095 0.000 2.418 106 L HA 0.334 4.674 4.340 0.000 0.000 0.274 106 L C -0.400 176.525 176.870 0.091 0.000 1.135 106 L CA -0.039 54.864 54.840 0.105 0.000 0.870 106 L CB 1.208 43.317 42.059 0.083 0.000 1.154 106 L HN 0.400 nan 8.230 nan 0.000 0.462 107 V N 4.837 124.798 119.914 0.079 0.000 2.318 107 V HA 0.312 4.432 4.120 0.000 0.000 0.271 107 V C 0.308 176.371 176.094 -0.051 0.000 1.030 107 V CA -0.227 62.080 62.300 0.010 0.000 0.844 107 V CB 1.044 32.846 31.823 -0.036 0.000 1.015 107 V HN 0.842 nan 8.190 nan 0.000 0.460 108 T N 3.138 117.659 114.554 -0.056 0.000 2.906 108 T HA 0.422 4.772 4.350 0.000 0.000 0.295 108 T C 0.178 174.838 174.700 -0.066 0.000 1.075 108 T CA -0.333 61.712 62.100 -0.093 0.000 1.005 108 T CB 2.273 71.078 68.868 -0.104 0.000 1.136 108 T HN 0.525 nan 8.240 nan 0.000 0.498 109 Q N 1.059 120.816 119.800 -0.072 0.000 2.282 109 Q HA 0.260 4.600 4.340 0.000 0.000 0.206 109 Q C -0.061 175.914 176.000 -0.041 0.000 0.878 109 Q CA 0.044 55.820 55.803 -0.045 0.000 0.944 109 Q CB 0.362 29.077 28.738 -0.038 0.000 1.100 109 Q HN 0.629 nan 8.270 nan 0.000 0.509 110 D N 0.124 120.493 120.400 -0.052 0.000 2.325 110 D HA 0.017 4.657 4.640 0.000 0.000 0.251 110 D C 0.600 176.887 176.300 -0.021 0.000 1.196 110 D CA 0.044 54.021 54.000 -0.037 0.000 0.866 110 D CB 0.718 41.491 40.800 -0.045 0.000 1.101 110 D HN 0.124 nan 8.370 nan 0.000 0.476 111 R N 3.226 123.718 120.500 -0.013 0.000 2.091 111 R HA -0.191 4.149 4.340 0.000 0.000 0.238 111 R C 1.517 177.817 176.300 -0.001 0.000 1.136 111 R CA 1.058 57.155 56.100 -0.005 0.000 0.959 111 R CB -0.266 30.032 30.300 -0.003 0.000 0.856 111 R HN 0.463 nan 8.270 nan 0.000 0.437 112 E N 1.217 121.418 120.200 0.002 0.000 2.038 112 E HA -0.108 4.242 4.350 0.000 0.000 0.195 112 E C 2.077 178.683 176.600 0.011 0.000 1.000 112 E CA 1.022 57.427 56.400 0.008 0.000 0.803 112 E CB -0.371 29.337 29.700 0.013 0.000 0.750 112 E HN 0.194 nan 8.360 nan 0.000 0.448 113 L N -0.135 121.093 121.223 0.008 0.000 2.042 113 L HA -0.212 4.128 4.340 0.000 0.000 0.210 113 L C 2.436 179.313 176.870 0.012 0.000 1.076 113 L CA 0.912 55.761 54.840 0.014 0.000 0.749 113 L CB -0.306 41.754 42.059 0.002 0.000 0.893 113 L HN 0.253 nan 8.230 nan 0.000 0.432 114 L N -0.690 120.535 121.223 0.003 0.000 1.971 114 L HA -0.289 4.051 4.340 0.000 0.000 0.215 114 L C 2.831 179.707 176.870 0.009 0.000 1.072 114 L CA 1.628 56.471 54.840 0.005 0.000 0.758 114 L CB -0.721 41.338 42.059 -0.000 0.000 0.889 114 L HN 0.285 nan 8.230 nan 0.000 0.433 115 A N -0.157 122.668 122.820 0.008 0.000 1.892 115 A HA -0.264 4.056 4.320 0.000 0.000 0.218 115 A C 2.128 179.719 177.584 0.012 0.000 1.188 115 A CA 2.093 54.135 52.037 0.009 0.000 0.631 115 A CB -0.470 18.535 19.000 0.009 0.000 0.822 115 A HN 0.406 nan 8.150 nan 0.000 0.447 116 K N -0.426 119.983 120.400 0.016 0.000 2.476 116 K HA 0.103 4.424 4.320 0.000 0.000 0.196 116 K C -0.642 175.972 176.600 0.023 0.000 1.025 116 K CA 0.280 56.578 56.287 0.019 0.000 1.138 116 K CB 0.207 32.720 32.500 0.022 0.000 0.860 116 K HN 0.342 nan 8.250 nan 0.000 0.515 117 T N 1.070 115.637 114.554 0.021 0.000 2.809 117 T HA 0.159 4.509 4.350 0.000 0.000 0.284 117 T C -0.675 174.034 174.700 0.015 0.000 0.992 117 T CA -0.753 61.361 62.100 0.024 0.000 0.957 117 T CB 1.675 70.563 68.868 0.034 0.000 0.942 117 T HN -0.020 nan 8.240 nan 0.000 0.439 118 K N 2.088 122.494 120.400 0.009 0.000 2.430 118 K HA 0.304 4.624 4.320 0.000 0.000 0.280 118 K C 1.323 177.924 176.600 0.002 0.000 1.063 118 K CA 1.217 57.505 56.287 0.002 0.000 1.071 118 K CB -0.424 32.073 32.500 -0.006 0.000 0.899 118 K HN 0.929 nan 8.250 nan 0.000 0.473 119 G N 2.305 111.108 108.800 0.005 0.000 2.153 119 G HA2 -0.314 3.646 3.960 0.000 0.000 0.252 119 G HA3 -0.314 3.646 3.960 0.000 0.000 0.252 119 G C 0.179 175.092 174.900 0.022 0.000 0.994 119 G CA 0.155 45.260 45.100 0.008 0.000 0.698 119 G HN 0.889 nan 8.290 nan 0.000 0.521 120 A N -0.328 122.506 122.820 0.024 0.000 2.366 120 A HA 0.822 5.142 4.320 0.000 0.000 0.249 120 A C 0.620 178.223 177.584 0.032 0.000 1.084 120 A CA 0.488 52.545 52.037 0.034 0.000 0.794 120 A CB 0.369 19.384 19.000 0.025 0.000 1.034 120 A HN 1.807 nan 8.150 nan 0.000 0.491 121 I N -2.002 118.589 120.570 0.035 0.000 3.195 121 I HA 0.678 4.848 4.170 0.000 0.000 0.313 121 I C -1.003 175.113 176.117 -0.003 0.000 1.237 121 I CA -1.199 60.113 61.300 0.020 0.000 0.963 121 I CB 2.259 40.280 38.000 0.036 0.000 1.278 121 I HN 0.682 nan 8.210 nan 0.000 0.460 122 D N 1.739 122.129 120.400 -0.016 0.000 2.466 122 D HA 0.351 4.991 4.640 0.000 0.000 0.262 122 D C 0.860 177.130 176.300 -0.051 0.000 1.177 122 D CA -0.631 53.352 54.000 -0.029 0.000 1.035 122 D CB 1.176 41.964 40.800 -0.020 0.000 1.105 122 D HN 0.284 nan 8.370 nan 0.000 0.551 123 V N -0.279 119.604 119.914 -0.051 0.000 2.295 123 V HA -0.226 3.894 4.120 0.000 0.000 0.246 123 V C 2.413 178.461 176.094 -0.077 0.000 1.049 123 V CA 2.273 64.531 62.300 -0.070 0.000 1.024 123 V CB -0.983 30.823 31.823 -0.029 0.000 0.648 123 V HN 0.733 nan 8.190 nan 0.000 0.447 124 E N -0.049 120.120 120.200 -0.052 0.000 2.130 124 E HA -0.253 4.097 4.350 0.000 0.000 0.196 124 E C 2.181 178.743 176.600 -0.064 0.000 0.998 124 E CA 1.971 58.335 56.400 -0.060 0.000 0.806 124 E CB -0.107 29.572 29.700 -0.034 0.000 0.738 124 E HN 0.651 nan 8.360 nan 0.000 0.459 125 T N 1.335 115.857 114.554 -0.054 0.000 2.777 125 T HA -0.158 4.192 4.350 0.000 0.000 0.266 125 T C 1.775 176.428 174.700 -0.079 0.000 1.040 125 T CA 1.127 63.200 62.100 -0.047 0.000 1.141 125 T CB -0.249 68.605 68.868 -0.023 0.000 0.868 125 T HN 0.146 nan 8.240 nan 0.000 0.444 126 L N 0.883 122.025 121.223 -0.136 0.000 2.046 126 L HA 0.089 4.429 4.340 0.000 0.000 0.208 126 L C 2.097 178.845 176.870 -0.205 0.000 1.077 126 L CA 1.545 56.226 54.840 -0.266 0.000 0.747 126 L CB -0.618 41.208 42.059 -0.388 0.000 0.896 126 L HN 0.233 nan 8.230 nan 0.000 0.432 127 L N -0.871 120.269 121.223 -0.139 0.000 2.141 127 L HA -0.134 4.206 4.340 0.000 0.000 0.209 127 L C 2.470 179.297 176.870 -0.072 0.000 1.094 127 L CA 1.236 56.020 54.840 -0.092 0.000 0.763 127 L CB -0.636 41.352 42.059 -0.118 0.000 0.908 127 L HN 0.408 nan 8.230 nan 0.000 0.437 128 V N -3.420 116.453 119.914 -0.069 0.000 2.871 128 V HA -0.097 4.023 4.120 0.000 0.000 0.256 128 V C 2.384 178.453 176.094 -0.042 0.000 1.082 128 V CA 0.869 63.142 62.300 -0.045 0.000 1.105 128 V CB -0.536 31.266 31.823 -0.035 0.000 0.713 128 V HN 0.332 nan 8.190 nan 0.000 0.473 129 R N 0.157 120.623 120.500 -0.057 0.000 2.055 129 R HA 0.207 4.547 4.340 0.000 0.000 0.226 129 R C 2.415 178.662 176.300 -0.087 0.000 1.135 129 R CA 1.601 57.674 56.100 -0.045 0.000 0.959 129 R CB -0.517 29.775 30.300 -0.012 0.000 0.854 129 R HN 0.431 nan 8.270 nan 0.000 0.431 130 L N 0.653 121.782 121.223 -0.157 0.000 2.081 130 L HA -0.218 4.122 4.340 0.000 0.000 0.212 130 L C 2.677 179.459 176.870 -0.148 0.000 1.080 130 L CA 1.327 55.977 54.840 -0.315 0.000 0.754 130 L CB -0.653 41.241 42.059 -0.276 0.000 0.893 130 L HN 0.281 nan 8.230 nan 0.000 0.433 131 A N 0.191 122.990 122.820 -0.035 0.000 1.940 131 A HA -0.106 4.214 4.320 0.000 0.000 0.219 131 A C 2.049 179.642 177.584 0.014 0.000 1.176 131 A CA 1.442 53.491 52.037 0.019 0.000 0.631 131 A CB -0.619 18.384 19.000 0.004 0.000 0.814 131 A HN 0.375 nan 8.150 nan 0.000 0.446 132 A N -0.751 122.062 122.820 -0.012 0.000 2.604 132 A HA 0.431 4.751 4.320 0.000 0.000 0.248 132 A C 0.379 177.964 177.584 0.001 0.000 1.466 132 A CA 0.182 52.216 52.037 -0.004 0.000 1.222 132 A CB -0.550 18.445 19.000 -0.008 0.000 0.945 132 A HN 0.666 nan 8.150 nan 0.000 0.600 133 Q N 0.000 119.814 119.800 0.024 0.000 2.315 133 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 133 Q CA 0.000 55.839 55.803 0.060 0.000 1.022 133 Q CB 0.000 28.755 28.738 0.029 0.000 1.108 133 Q HN 0.000 nan 8.270 nan 0.000 0.481