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 3f1f_1_F DATA FIRST_RESID 6 DATA SEQUENCE MYQIPVLSPS GRRELAADLP AEINPHLLWE VVRWQLAKRR RGTASTKTRG DATA SEQUENCE EVAYSGRKIW PQKHTGRARH GDIGAPIFVG GGVVFGPKPR DYSYTLPKKV DATA SEQUENCE RKKGLAMAVA DRAREGKLLL VEAFAGVNGK TKEFLAWAKE AGLDGSESVL DATA SEQUENCE LVTGNELVRR AARNLPWVVT LAPEGLNVYD IVRTERLVMD LDAWEVFQNR DATA SEQUENCE IG 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.370 176.300 0.116 0.000 1.140 6 M CA 0.000 55.410 55.300 0.184 0.000 0.988 6 M CB 0.000 32.755 32.600 0.259 0.000 1.302 7 Y N 0.315 120.658 120.300 0.073 0.000 2.532 7 Y HA 0.267 4.817 4.550 0.000 0.000 0.282 7 Y C 0.118 176.040 175.900 0.036 0.000 1.013 7 Y CA -0.100 58.038 58.100 0.064 0.000 1.159 7 Y CB 0.632 39.121 38.460 0.049 0.000 1.393 7 Y HN 0.369 nan 8.280 nan 0.000 0.580 8 Q N 2.538 122.441 119.800 0.171 0.000 2.642 8 Q HA 0.201 4.541 4.340 0.000 0.000 0.319 8 Q C -0.044 175.980 176.000 0.040 0.000 1.030 8 Q CA -0.009 55.849 55.803 0.092 0.000 0.943 8 Q CB -0.610 28.173 28.738 0.075 0.000 1.323 8 Q HN 0.309 nan 8.270 nan 0.000 0.419 9 I N -0.892 119.684 120.570 0.010 0.000 2.452 9 I HA 0.328 4.498 4.170 0.000 0.000 0.287 9 I C -2.516 173.559 176.117 -0.070 0.000 1.079 9 I CA -2.273 59.001 61.300 -0.043 0.000 1.387 9 I CB 0.203 38.132 38.000 -0.118 0.000 1.404 9 I HN 0.028 nan 8.210 nan 0.000 0.522 10 P HA 0.269 nan 4.420 nan 0.000 0.282 10 P C -0.301 176.953 177.300 -0.077 0.000 1.274 10 P CA -0.123 62.944 63.100 -0.055 0.000 0.770 10 P CB 1.677 33.355 31.700 -0.037 0.000 0.867 11 V N 4.737 124.599 119.914 -0.087 0.000 2.973 11 V HA 0.420 4.540 4.120 0.000 0.000 0.314 11 V C 0.340 176.395 176.094 -0.066 0.000 1.066 11 V CA -0.684 61.563 62.300 -0.088 0.000 1.021 11 V CB 1.571 33.332 31.823 -0.103 0.000 1.076 11 V HN 0.396 nan 8.190 nan 0.000 0.462 12 L N 1.946 123.136 121.223 -0.056 0.000 2.408 12 L HA 0.864 5.204 4.340 0.000 0.000 0.268 12 L C -0.430 176.411 176.870 -0.048 0.000 0.986 12 L CA 0.363 55.162 54.840 -0.068 0.000 0.820 12 L CB 1.888 43.888 42.059 -0.098 0.000 1.303 12 L HN 0.820 nan 8.230 nan 0.000 0.411 13 S N 3.194 118.862 115.700 -0.053 0.000 2.578 13 S HA 0.551 5.021 4.470 0.000 0.000 0.272 13 S C -2.481 172.098 174.600 -0.035 0.000 1.145 13 S CA -0.540 57.645 58.200 -0.025 0.000 0.835 13 S CB 1.620 64.814 63.200 -0.010 0.000 1.104 13 S HN 0.464 nan 8.310 nan 0.000 0.458 14 P HA -0.050 nan 4.420 nan 0.000 0.219 14 P C 1.000 178.288 177.300 -0.020 0.000 1.146 14 P CA 1.154 64.243 63.100 -0.017 0.000 0.808 14 P CB -0.071 31.633 31.700 0.007 0.000 0.779 15 S N -1.838 113.853 115.700 -0.014 0.000 2.660 15 S HA 0.365 4.835 4.470 0.000 0.000 0.223 15 S C 1.133 175.718 174.600 -0.025 0.000 0.963 15 S CA 0.210 58.401 58.200 -0.015 0.000 0.932 15 S CB -1.123 62.072 63.200 -0.008 0.000 0.775 15 S HN 0.397 nan 8.310 nan 0.000 0.531 16 G N 1.154 109.932 108.800 -0.036 0.000 2.526 16 G HA2 -0.128 3.832 3.960 0.000 0.000 0.250 16 G HA3 -0.128 3.832 3.960 0.000 0.000 0.250 16 G C -0.936 173.934 174.900 -0.050 0.000 1.289 16 G CA -1.140 43.933 45.100 -0.045 0.000 0.947 16 G HN 0.375 nan 8.290 nan 0.000 0.517 17 R N 0.997 121.466 120.500 -0.051 0.000 2.205 17 R HA 0.393 4.733 4.340 0.000 0.000 0.342 17 R C 1.301 177.576 176.300 -0.042 0.000 1.058 17 R CA -0.171 55.897 56.100 -0.052 0.000 0.904 17 R CB 0.458 30.724 30.300 -0.056 0.000 1.089 17 R HN 0.686 nan 8.270 nan 0.000 0.471 18 R N 1.237 121.712 120.500 -0.042 0.000 2.524 18 R HA 0.442 4.782 4.340 0.000 0.000 0.236 18 R C -0.717 175.555 176.300 -0.046 0.000 1.240 18 R CA -0.681 55.397 56.100 -0.037 0.000 1.111 18 R CB 0.921 31.201 30.300 -0.033 0.000 1.436 18 R HN 0.313 nan 8.270 nan 0.000 0.573 19 E N -0.185 119.989 120.200 -0.043 0.000 2.321 19 E HA 0.348 4.698 4.350 0.000 0.000 0.278 19 E C -1.112 175.455 176.600 -0.055 0.000 0.902 19 E CA -0.635 55.736 56.400 -0.048 0.000 0.758 19 E CB 2.307 31.992 29.700 -0.025 0.000 1.213 19 E HN 0.313 nan 8.360 nan 0.000 0.426 20 L N 0.811 121.980 121.223 -0.090 0.000 2.492 20 L HA 0.871 5.211 4.340 0.000 0.000 0.263 20 L C -0.513 176.342 176.870 -0.024 0.000 1.062 20 L CA -1.025 53.750 54.840 -0.107 0.000 0.817 20 L CB 1.427 43.316 42.059 -0.284 0.000 1.441 20 L HN 0.653 nan 8.230 nan 0.000 0.493 21 A N 0.557 123.380 122.820 0.005 0.000 2.411 21 A HA 0.725 5.045 4.320 0.000 0.000 0.285 21 A C -0.661 176.929 177.584 0.010 0.000 1.129 21 A CA -0.388 51.725 52.037 0.127 0.000 0.736 21 A CB 1.190 20.358 19.000 0.278 0.000 1.186 21 A HN 0.641 nan 8.150 nan 0.000 0.445 22 A N 1.262 124.014 122.820 -0.114 0.000 2.293 22 A HA 0.615 4.935 4.320 0.000 0.000 0.302 22 A C 0.286 177.598 177.584 -0.454 0.000 1.119 22 A CA -0.278 51.739 52.037 -0.033 0.000 0.823 22 A CB 0.593 19.694 19.000 0.168 0.000 1.097 22 A HN 0.651 nan 8.150 nan 0.000 0.491 23 D N 0.246 120.532 120.400 -0.191 0.000 2.325 23 D HA 0.189 4.829 4.640 0.000 0.000 0.225 23 D C 0.011 176.228 176.300 -0.139 0.000 1.096 23 D CA 0.029 53.886 54.000 -0.239 0.000 0.844 23 D CB -0.338 40.400 40.800 -0.104 0.000 0.925 23 D HN 0.316 nan 8.370 nan 0.000 0.513 24 L N 1.566 122.740 121.223 -0.082 0.000 2.559 24 L HA 0.122 4.462 4.340 0.000 0.000 0.282 24 L C -1.609 175.279 176.870 0.029 0.000 1.232 24 L CA -0.859 53.996 54.840 0.026 0.000 0.885 24 L CB -0.612 41.505 42.059 0.097 0.000 1.131 24 L HN -0.024 nan 8.230 nan 0.000 0.498 25 P HA -0.010 nan 4.420 nan 0.000 0.267 25 P C 0.018 177.365 177.300 0.078 0.000 1.201 25 P CA 0.245 63.382 63.100 0.062 0.000 0.775 25 P CB 0.566 32.303 31.700 0.062 0.000 0.854 26 A N 2.105 124.973 122.820 0.080 0.000 1.929 26 A HA -0.054 4.266 4.320 0.000 0.000 0.216 26 A C 0.798 178.426 177.584 0.073 0.000 1.176 26 A CA 1.452 53.541 52.037 0.086 0.000 0.628 26 A CB -0.237 18.811 19.000 0.080 0.000 0.816 26 A HN 0.512 nan 8.150 nan 0.000 0.444 27 E N -0.735 119.505 120.200 0.066 0.000 2.312 27 E HA 0.526 4.876 4.350 0.000 0.000 0.267 27 E C -1.063 175.576 176.600 0.064 0.000 0.894 27 E CA -0.598 55.839 56.400 0.061 0.000 0.773 27 E CB 1.736 31.468 29.700 0.053 0.000 1.241 27 E HN 0.437 nan 8.360 nan 0.000 0.432 28 I N -0.035 120.574 120.570 0.065 0.000 2.330 28 I HA 0.437 4.607 4.170 0.000 0.000 0.289 28 I C 0.049 176.212 176.117 0.076 0.000 1.001 28 I CA -0.930 60.413 61.300 0.071 0.000 1.193 28 I CB 0.992 39.034 38.000 0.070 0.000 1.345 28 I HN 0.057 nan 8.210 nan 0.000 0.461 29 N N 8.463 127.215 118.700 0.087 0.000 2.415 29 N HA 0.318 5.058 4.740 0.000 0.000 0.246 29 N C -1.814 173.774 175.510 0.130 0.000 1.078 29 N CA -2.409 50.704 53.050 0.105 0.000 0.942 29 N CB 1.249 39.805 38.487 0.115 0.000 1.140 29 N HN 0.371 nan 8.380 nan 0.000 0.501 30 P HA -0.129 nan 4.420 nan 0.000 0.216 30 P C 0.952 178.369 177.300 0.197 0.000 1.150 30 P CA 1.259 64.443 63.100 0.140 0.000 0.837 30 P CB 0.118 31.885 31.700 0.113 0.000 0.786 31 H N -0.598 118.544 119.070 0.120 0.000 2.387 31 H HA -0.090 4.466 4.556 -0.000 0.000 0.299 31 H C 1.852 177.336 175.328 0.259 0.000 1.090 31 H CA 1.138 57.289 56.048 0.171 0.000 1.332 31 H CB -0.886 28.924 29.762 0.080 0.000 1.386 31 H HN -0.091 nan 8.280 nan 0.000 0.516 32 L N -0.397 120.923 121.223 0.161 0.000 2.042 32 L HA -0.149 4.191 4.340 0.000 0.000 0.210 32 L C 1.770 178.681 176.870 0.067 0.000 1.076 32 L CA 1.248 56.145 54.840 0.095 0.000 0.749 32 L CB -0.475 41.656 42.059 0.121 0.000 0.893 32 L HN 0.298 nan 8.230 nan 0.000 0.432 33 L N -1.724 119.564 121.223 0.109 0.000 2.093 33 L HA -0.194 4.146 4.340 0.000 0.000 0.208 33 L C 2.136 179.079 176.870 0.122 0.000 1.085 33 L CA 1.703 56.611 54.840 0.113 0.000 0.755 33 L CB -1.481 40.651 42.059 0.121 0.000 0.904 33 L HN 0.547 nan 8.230 nan 0.000 0.435 34 W N 0.670 121.945 121.300 -0.042 0.000 2.392 34 W HA -0.145 4.515 4.660 -0.000 0.000 0.279 34 W C 2.302 178.771 176.519 -0.083 0.000 1.225 34 W CA 1.315 58.631 57.345 -0.049 0.000 1.233 34 W CB 0.177 29.601 29.460 -0.062 0.000 1.122 34 W HN 0.171 nan 8.180 nan 0.000 0.561 35 E N -0.436 119.744 120.200 -0.033 0.000 2.112 35 E HA -0.153 4.197 4.350 0.000 0.000 0.190 35 E C 2.095 178.666 176.600 -0.048 0.000 0.979 35 E CA 1.489 57.813 56.400 -0.126 0.000 0.814 35 E CB -0.272 29.398 29.700 -0.050 0.000 0.762 35 E HN 0.207 nan 8.360 nan 0.000 0.460 36 V N 0.877 120.805 119.914 0.023 0.000 2.453 36 V HA -0.158 3.962 4.120 0.000 0.000 0.247 36 V C 2.361 178.541 176.094 0.144 0.000 1.048 36 V CA 0.911 63.295 62.300 0.139 0.000 1.049 36 V CB -0.156 31.748 31.823 0.135 0.000 0.672 36 V HN 0.072 nan 8.190 nan 0.000 0.457 37 V N 0.275 120.197 119.914 0.013 0.000 2.358 37 V HA -0.209 3.911 4.120 0.000 0.000 0.246 37 V C 2.615 178.608 176.094 -0.170 0.000 1.047 37 V CA 2.199 64.481 62.300 -0.030 0.000 1.035 37 V CB -0.750 31.084 31.823 0.018 0.000 0.658 37 V HN 0.505 nan 8.190 nan 0.000 0.452 38 R N -0.996 119.316 120.500 -0.314 0.000 2.091 38 R HA -0.268 4.072 4.340 0.000 0.000 0.238 38 R C 2.186 178.403 176.300 -0.137 0.000 1.136 38 R CA 2.418 58.314 56.100 -0.341 0.000 0.959 38 R CB -0.462 29.463 30.300 -0.625 0.000 0.856 38 R HN 0.647 nan 8.270 nan 0.000 0.437 39 W N 1.832 123.012 121.300 -0.201 0.000 2.358 39 W HA -0.168 4.492 4.660 -0.000 0.000 0.303 39 W C 1.944 178.264 176.519 -0.332 0.000 1.208 39 W CA 1.645 58.813 57.345 -0.294 0.000 1.274 39 W CB -0.307 29.075 29.460 -0.131 0.000 1.138 39 W HN 0.164 nan 8.180 nan 0.000 0.515 40 Q N -0.029 119.490 119.800 -0.467 0.000 2.079 40 Q HA -0.173 4.167 4.340 0.000 0.000 0.200 40 Q C 2.293 177.929 176.000 -0.606 0.000 0.974 40 Q CA 1.875 57.258 55.803 -0.700 0.000 0.840 40 Q CB -0.631 27.866 28.738 -0.402 0.000 0.898 40 Q HN 0.359 nan 8.270 nan 0.000 0.430 41 L N -0.049 120.878 121.223 -0.493 0.000 2.362 41 L HA -0.084 4.256 4.340 0.000 0.000 0.219 41 L C 2.245 178.896 176.870 -0.366 0.000 1.134 41 L CA 0.503 55.073 54.840 -0.450 0.000 0.807 41 L CB -0.475 41.351 42.059 -0.388 0.000 0.927 41 L HN 0.205 nan 8.230 nan 0.000 0.447 42 A N 1.440 124.031 122.820 -0.382 0.000 1.903 42 A HA -0.151 4.169 4.320 0.000 0.000 0.213 42 A C 2.320 179.712 177.584 -0.320 0.000 1.185 42 A CA 1.173 53.033 52.037 -0.295 0.000 0.628 42 A CB -0.170 18.655 19.000 -0.293 0.000 0.830 42 A HN 0.454 nan 8.150 nan 0.000 0.446 43 K N 0.513 120.613 120.400 -0.499 0.000 2.148 43 K HA -0.155 4.165 4.320 0.000 0.000 0.204 43 K C 1.797 178.219 176.600 -0.298 0.000 1.050 43 K CA 1.371 57.411 56.287 -0.412 0.000 0.942 43 K CB -0.328 31.820 32.500 -0.586 0.000 0.724 43 K HN 0.549 nan 8.250 nan 0.000 0.446 44 R N 1.226 121.529 120.500 -0.329 0.000 2.236 44 R HA 0.054 4.394 4.340 0.000 0.000 0.208 44 R C 0.837 177.010 176.300 -0.210 0.000 1.036 44 R CA -0.074 55.873 56.100 -0.254 0.000 1.001 44 R CB -0.369 29.765 30.300 -0.275 0.000 0.896 44 R HN 0.003 nan 8.270 nan 0.000 0.464 45 R N 2.302 122.665 120.500 -0.228 0.000 2.458 45 R HA 0.033 4.373 4.340 0.000 0.000 0.303 45 R C -0.604 175.598 176.300 -0.163 0.000 1.013 45 R CA 0.127 56.084 56.100 -0.239 0.000 1.026 45 R CB 0.414 30.514 30.300 -0.333 0.000 0.948 45 R HN 0.105 nan 8.270 nan 0.000 0.417 46 R N 2.643 123.056 120.500 -0.144 0.000 2.207 46 R HA 0.215 4.555 4.340 0.000 0.000 0.334 46 R C -0.299 175.977 176.300 -0.041 0.000 1.013 46 R CA -0.194 55.861 56.100 -0.074 0.000 0.858 46 R CB 1.498 31.757 30.300 -0.068 0.000 1.094 46 R HN 0.791 nan 8.270 nan 0.000 0.457 47 G N 0.856 109.685 108.800 0.048 0.000 2.361 47 G HA2 0.182 4.142 3.960 0.000 0.000 0.260 47 G HA3 0.182 4.142 3.960 0.000 0.000 0.260 47 G C 0.382 175.316 174.900 0.056 0.000 1.261 47 G CA 0.180 45.352 45.100 0.120 0.000 0.897 47 G HN 0.621 nan 8.290 nan 0.000 0.499 48 T N -0.101 114.483 114.554 0.050 0.000 3.852 48 T HA 0.340 4.690 4.350 0.000 0.000 0.302 48 T C 0.600 175.314 174.700 0.023 0.000 0.887 48 T CA 0.597 62.711 62.100 0.023 0.000 0.826 48 T CB -0.714 68.153 68.868 -0.002 0.000 1.185 48 T HN 1.058 nan 8.240 nan 0.000 0.787 49 A N 1.454 124.298 122.820 0.041 0.000 2.320 49 A HA 0.794 5.114 4.320 0.000 0.000 0.287 49 A C 0.269 177.879 177.584 0.043 0.000 1.181 49 A CA -0.111 51.949 52.037 0.038 0.000 0.831 49 A CB 0.653 19.681 19.000 0.046 0.000 1.102 49 A HN 0.470 nan 8.150 nan 0.000 0.513 50 S N 1.530 117.248 115.700 0.030 0.000 2.595 50 S HA 0.893 5.363 4.470 0.000 0.000 0.281 50 S C -0.355 174.259 174.600 0.023 0.000 1.117 50 S CA 0.226 58.443 58.200 0.028 0.000 0.873 50 S CB 1.704 64.915 63.200 0.019 0.000 1.108 50 S HN 1.596 nan 8.310 nan 0.000 0.477 51 T N 0.338 114.906 114.554 0.023 0.000 2.816 51 T HA 0.605 4.955 4.350 0.000 0.000 0.299 51 T C -1.639 173.068 174.700 0.012 0.000 1.230 51 T CA -1.082 61.030 62.100 0.019 0.000 1.007 51 T CB 1.373 70.257 68.868 0.026 0.000 1.289 51 T HN 0.617 nan 8.240 nan 0.000 0.508 52 K N 1.943 122.347 120.400 0.006 0.000 2.274 52 K HA 0.528 4.848 4.320 0.000 0.000 0.262 52 K C 0.492 177.091 176.600 -0.003 0.000 0.961 52 K CA -0.752 55.534 56.287 -0.002 0.000 0.833 52 K CB 1.749 34.242 32.500 -0.012 0.000 1.102 52 K HN 0.904 nan 8.250 nan 0.000 0.436 53 T N -0.629 113.920 114.554 -0.009 0.000 2.802 53 T HA 0.014 4.364 4.350 0.000 0.000 0.305 53 T C 1.233 175.928 174.700 -0.008 0.000 1.053 53 T CA -0.399 61.688 62.100 -0.021 0.000 1.058 53 T CB 0.647 69.501 68.868 -0.023 0.000 0.988 53 T HN 0.768 nan 8.240 nan 0.000 0.539 54 R N 0.681 121.175 120.500 -0.010 0.000 2.397 54 R HA 0.030 4.370 4.340 0.000 0.000 0.213 54 R C 1.776 178.086 176.300 0.017 0.000 1.102 54 R CA 1.189 57.300 56.100 0.019 0.000 1.040 54 R CB -0.878 29.431 30.300 0.016 0.000 0.844 54 R HN 0.743 nan 8.270 nan 0.000 0.478 55 G N 0.973 109.773 108.800 0.000 0.000 2.510 55 G HA2 -0.103 3.857 3.960 0.000 0.000 0.212 55 G HA3 -0.103 3.857 3.960 0.000 0.000 0.212 55 G C 0.955 175.849 174.900 -0.010 0.000 1.151 55 G CA -0.123 44.976 45.100 -0.002 0.000 0.817 55 G HN 0.384 nan 8.290 nan 0.000 0.534 56 E N -0.187 120.004 120.200 -0.015 0.000 2.478 56 E HA 0.216 4.566 4.350 0.000 0.000 0.194 56 E C 0.664 177.235 176.600 -0.048 0.000 1.045 56 E CA -0.432 55.953 56.400 -0.027 0.000 0.868 56 E CB 0.830 30.518 29.700 -0.021 0.000 0.885 56 E HN 0.162 nan 8.360 nan 0.000 0.505 57 V N 0.858 120.746 119.914 -0.043 0.000 3.096 57 V HA 0.061 4.181 4.120 0.000 0.000 0.306 57 V C 1.155 177.137 176.094 -0.187 0.000 1.088 57 V CA 0.671 62.914 62.300 -0.094 0.000 1.129 57 V CB 1.416 33.241 31.823 0.003 0.000 1.014 57 V HN 0.282 nan 8.190 nan 0.000 0.486 58 A N 3.898 126.468 122.820 -0.417 0.000 2.169 58 A HA 0.128 4.448 4.320 0.000 0.000 0.212 58 A C 0.718 178.071 177.584 -0.385 0.000 1.153 58 A CA 0.321 52.114 52.037 -0.408 0.000 0.756 58 A CB -0.391 18.353 19.000 -0.427 0.000 0.813 58 A HN 0.780 nan 8.150 nan 0.000 0.471 59 Y N 0.608 120.878 120.300 -0.049 0.000 2.188 59 Y HA 0.310 4.860 4.550 0.000 0.000 0.360 59 Y C 1.481 177.347 175.900 -0.057 0.000 1.324 59 Y CA 0.196 58.257 58.100 -0.065 0.000 1.726 59 Y CB 0.286 38.689 38.460 -0.096 0.000 1.536 59 Y HN 0.206 nan 8.280 nan 0.000 0.628 60 S N -0.816 114.960 115.700 0.127 0.000 2.758 60 S HA 0.503 4.973 4.470 0.000 0.000 0.292 60 S C 1.030 175.641 174.600 0.019 0.000 1.131 60 S CA -0.327 57.898 58.200 0.042 0.000 0.997 60 S CB 1.179 64.391 63.200 0.020 0.000 1.111 60 S HN 0.844 nan 8.310 nan 0.000 0.552 61 G N -0.221 108.580 108.800 0.002 0.000 2.453 61 G HA2 0.052 4.012 3.960 0.000 0.000 0.215 61 G HA3 0.052 4.012 3.960 0.000 0.000 0.215 61 G C 0.724 175.609 174.900 -0.024 0.000 1.147 61 G CA -0.321 44.775 45.100 -0.008 0.000 0.802 61 G HN 0.835 nan 8.290 nan 0.000 0.535 62 R N 1.062 121.545 120.500 -0.027 0.000 2.644 62 R HA -0.019 4.321 4.340 0.000 0.000 0.265 62 R C 0.074 176.337 176.300 -0.061 0.000 0.985 62 R CA 0.072 56.151 56.100 -0.034 0.000 1.097 62 R CB 0.246 30.529 30.300 -0.028 0.000 0.931 62 R HN 0.058 nan 8.270 nan 0.000 0.419 63 K N 4.399 124.765 120.400 -0.056 0.000 2.349 63 K HA -0.034 4.286 4.320 0.000 0.000 0.289 63 K C 1.339 177.862 176.600 -0.130 0.000 1.064 63 K CA -0.138 56.094 56.287 -0.091 0.000 0.947 63 K CB 0.468 32.933 32.500 -0.058 0.000 1.007 63 K HN 0.598 nan 8.250 nan 0.000 0.478 64 I N 5.560 125.974 120.570 -0.260 0.000 2.181 64 I HA -0.256 3.914 4.170 0.000 0.000 0.247 64 I C -0.026 175.979 176.117 -0.188 0.000 1.081 64 I CA 1.831 62.920 61.300 -0.351 0.000 1.340 64 I CB 0.160 37.769 38.000 -0.651 0.000 1.036 64 I HN 0.619 nan 8.210 nan 0.000 0.417 65 W N -4.233 117.098 121.300 0.052 0.000 3.901 65 W HA 0.229 4.889 4.660 -0.000 0.000 0.274 65 W C -2.411 174.123 176.519 0.026 0.000 1.278 65 W CA -1.406 55.961 57.345 0.037 0.000 1.235 65 W CB -0.497 28.988 29.460 0.042 0.000 1.261 65 W HN -0.323 nan 8.180 nan 0.000 0.546 66 P HA -0.361 nan 4.420 nan 0.000 0.228 66 P C 0.775 178.144 177.300 0.114 0.000 1.153 66 P CA 3.724 66.915 63.100 0.152 0.000 0.897 66 P CB -0.016 31.753 31.700 0.115 0.000 0.782 67 Q N -2.096 117.827 119.800 0.206 0.000 2.441 67 Q HA -0.229 4.111 4.340 0.000 0.000 0.300 67 Q C -1.012 174.966 176.000 -0.038 0.000 1.419 67 Q CA 1.163 57.035 55.803 0.115 0.000 0.751 67 Q CB -2.444 26.323 28.738 0.048 0.000 1.107 67 Q HN 0.518 nan 8.270 nan 0.000 0.385 68 K N -0.512 119.817 120.400 -0.119 0.000 2.669 68 K HA 0.279 4.599 4.320 0.000 0.000 0.274 68 K C -1.098 175.212 176.600 -0.483 0.000 1.057 68 K CA -0.458 55.558 56.287 -0.451 0.000 1.001 68 K CB -0.210 31.916 32.500 -0.624 0.000 1.384 68 K HN 0.523 nan 8.250 nan 0.000 0.418 69 H N 0.709 119.790 119.070 0.019 0.000 2.496 69 H HA -0.208 4.348 4.556 0.000 0.000 0.323 69 H C 0.180 175.501 175.328 -0.010 0.000 1.054 69 H CA 0.995 57.045 56.048 0.002 0.000 1.095 69 H CB -1.158 28.607 29.762 0.005 0.000 1.595 69 H HN 0.910 nan 8.280 nan 0.000 0.388 70 T N -1.877 112.687 114.554 0.017 0.000 3.028 70 T HA 0.343 4.693 4.350 0.000 0.000 0.262 70 T C 1.936 176.565 174.700 -0.117 0.000 0.916 70 T CA 0.919 62.984 62.100 -0.059 0.000 0.873 70 T CB 0.304 69.110 68.868 -0.103 0.000 1.232 70 T HN 1.130 nan 8.240 nan 0.000 0.529 71 G N 2.246 111.002 108.800 -0.073 0.000 2.412 71 G HA2 -0.271 3.689 3.960 0.000 0.000 0.252 71 G HA3 -0.271 3.689 3.960 0.000 0.000 0.252 71 G C 0.447 175.263 174.900 -0.141 0.000 1.038 71 G CA 0.562 45.612 45.100 -0.082 0.000 0.628 71 G HN 0.615 nan 8.290 nan 0.000 0.531 72 R N 0.843 121.168 120.500 -0.293 0.000 2.726 72 R HA 0.582 4.922 4.340 0.000 0.000 0.272 72 R C 1.846 178.039 176.300 -0.178 0.000 1.097 72 R CA 0.480 56.302 56.100 -0.463 0.000 1.198 72 R CB -0.020 29.495 30.300 -1.309 0.000 1.114 72 R HN 0.497 nan 8.270 nan 0.000 0.550 73 A N 1.772 124.640 122.820 0.081 0.000 2.546 73 A HA -0.123 4.197 4.320 0.000 0.000 0.190 73 A C 0.560 178.318 177.584 0.290 0.000 1.102 73 A CA 1.482 53.664 52.037 0.242 0.000 0.909 73 A CB -0.016 19.188 19.000 0.341 0.000 0.818 73 A HN 0.683 nan 8.150 nan 0.000 0.557 74 R N -0.898 119.681 120.500 0.130 0.000 4.167 74 R HA 0.296 4.636 4.340 0.000 0.000 0.253 74 R C -2.203 173.594 176.300 -0.838 0.000 1.057 74 R CA -0.450 55.563 56.100 -0.145 0.000 1.305 74 R CB 0.096 30.307 30.300 -0.147 0.000 1.245 74 R HN 0.894 nan 8.270 nan 0.000 0.550 75 H N 1.339 120.174 119.070 -0.393 0.000 2.981 75 H HA 0.350 4.906 4.556 0.000 0.000 0.327 75 H C 0.050 175.197 175.328 -0.301 0.000 1.342 75 H CA -0.010 55.807 56.048 -0.385 0.000 1.123 75 H CB 2.215 31.690 29.762 -0.478 0.000 1.851 75 H HN 0.685 nan 8.280 nan 0.000 0.531 76 G N -0.169 108.625 108.800 -0.009 0.000 2.765 76 G HA2 0.111 4.071 3.960 0.000 0.000 0.218 76 G HA3 0.111 4.071 3.960 0.000 0.000 0.218 76 G C -0.321 174.539 174.900 -0.067 0.000 1.271 76 G CA 0.275 45.350 45.100 -0.041 0.000 0.865 76 G HN 0.693 nan 8.290 nan 0.000 0.604 77 D N -0.649 119.748 120.400 -0.006 0.000 2.717 77 D HA 0.150 4.790 4.640 0.000 0.000 0.223 77 D C 0.573 176.770 176.300 -0.172 0.000 1.240 77 D CA -0.709 53.225 54.000 -0.110 0.000 0.801 77 D CB 1.415 42.179 40.800 -0.059 0.000 1.556 77 D HN 0.106 nan 8.370 nan 0.000 0.462 78 I N 1.289 121.539 120.570 -0.535 0.000 2.462 78 I HA -0.172 3.998 4.170 0.000 0.000 0.259 78 I C 2.594 178.519 176.117 -0.319 0.000 1.156 78 I CA 1.905 62.655 61.300 -0.917 0.000 1.417 78 I CB -0.713 36.613 38.000 -1.125 0.000 1.088 78 I HN 0.718 nan 8.210 nan 0.000 0.442 79 G N 0.825 109.602 108.800 -0.038 0.000 2.440 79 G HA2 -0.146 3.814 3.960 0.000 0.000 0.218 79 G HA3 -0.146 3.814 3.960 0.000 0.000 0.218 79 G C 1.048 176.035 174.900 0.146 0.000 1.154 79 G CA 0.497 45.677 45.100 0.133 0.000 0.767 79 G HN 0.663 nan 8.290 nan 0.000 0.552 80 A N 1.581 124.513 122.820 0.186 0.000 2.592 80 A HA 0.250 4.570 4.320 0.000 0.000 0.250 80 A C -0.159 177.503 177.584 0.131 0.000 1.017 80 A CA 0.140 52.274 52.037 0.162 0.000 0.794 80 A CB 0.258 19.366 19.000 0.181 0.000 0.917 80 A HN 0.300 nan 8.150 nan 0.000 0.515 81 P HA -0.174 nan 4.420 nan 0.000 0.226 81 P C 1.033 178.319 177.300 -0.023 0.000 1.146 81 P CA 1.378 64.483 63.100 0.007 0.000 0.773 81 P CB -0.224 31.451 31.700 -0.042 0.000 0.772 82 I N -6.196 114.314 120.570 -0.099 0.000 3.684 82 I HA 0.202 4.372 4.170 0.000 0.000 0.304 82 I C 0.232 176.167 176.117 -0.302 0.000 1.278 82 I CA -0.246 60.942 61.300 -0.186 0.000 1.272 82 I CB -0.600 37.265 38.000 -0.224 0.000 1.029 82 I HN -0.342 nan 8.210 nan 0.000 0.458 83 F N 1.294 121.192 119.950 -0.086 0.000 2.375 83 F HA 0.372 4.899 4.527 -0.000 0.000 0.333 83 F C 0.505 176.262 175.800 -0.072 0.000 1.104 83 F CA -0.825 57.105 58.000 -0.117 0.000 1.149 83 F CB 1.586 40.475 39.000 -0.184 0.000 1.190 83 F HN -0.229 nan 8.300 nan 0.000 0.533 84 V N 3.842 123.854 119.914 0.162 0.000 2.572 84 V HA 0.425 4.545 4.120 0.000 0.000 0.291 84 V C 0.645 176.786 176.094 0.080 0.000 1.039 84 V CA 0.636 62.991 62.300 0.092 0.000 1.055 84 V CB 0.367 32.228 31.823 0.064 0.000 0.969 84 V HN 1.018 nan 8.190 nan 0.000 0.482 85 G N 3.887 112.738 108.800 0.084 0.000 2.143 85 G HA2 -0.154 3.806 3.960 0.000 0.000 0.248 85 G HA3 -0.154 3.806 3.960 0.000 0.000 0.248 85 G C 0.517 175.515 174.900 0.164 0.000 0.991 85 G CA 0.371 45.541 45.100 0.117 0.000 0.689 85 G HN 1.599 nan 8.290 nan 0.000 0.522 86 G N -0.546 108.341 108.800 0.145 0.000 2.510 86 G HA2 0.736 4.696 3.960 0.000 0.000 0.280 86 G HA3 0.736 4.696 3.960 0.000 0.000 0.280 86 G C 0.833 175.826 174.900 0.154 0.000 1.386 86 G CA 0.111 45.313 45.100 0.171 0.000 1.047 86 G HN 1.199 nan 8.290 nan 0.000 0.527 87 G N -1.971 106.899 108.800 0.116 0.000 2.537 87 G HA2 0.436 4.396 3.960 0.000 0.000 0.273 87 G HA3 0.436 4.396 3.960 0.000 0.000 0.273 87 G C -0.509 174.406 174.900 0.026 0.000 1.189 87 G CA -0.233 44.904 45.100 0.062 0.000 0.881 87 G HN 0.635 nan 8.290 nan 0.000 0.535 88 V N 0.584 120.501 119.914 0.006 0.000 2.743 88 V HA 0.375 4.495 4.120 0.000 0.000 0.301 88 V C 0.933 176.989 176.094 -0.063 0.000 1.057 88 V CA -0.486 61.808 62.300 -0.011 0.000 1.006 88 V CB 1.673 33.499 31.823 0.006 0.000 1.024 88 V HN 0.559 nan 8.190 nan 0.000 0.473 89 V N 4.552 124.411 119.914 -0.091 0.000 5.856 89 V HA 0.123 4.243 4.120 0.000 0.000 0.254 89 V C 0.852 176.818 176.094 -0.213 0.000 1.440 89 V CA 0.127 62.284 62.300 -0.238 0.000 0.700 89 V CB -0.338 31.346 31.823 -0.231 0.000 1.340 89 V HN 0.760 nan 8.190 nan 0.000 0.353 90 F N 1.937 121.898 119.950 0.018 0.000 2.707 90 F HA 0.288 4.815 4.527 0.000 0.000 0.301 90 F C 1.428 177.240 175.800 0.020 0.000 1.314 90 F CA -0.068 57.942 58.000 0.017 0.000 1.443 90 F CB -1.618 37.391 39.000 0.014 0.000 1.124 90 F HN 0.394 nan 8.300 nan 0.000 0.521 91 G N 1.513 110.384 108.800 0.119 0.000 2.614 91 G HA2 0.229 4.189 3.960 0.000 0.000 0.239 91 G HA3 0.229 4.189 3.960 0.000 0.000 0.239 91 G C -2.156 172.800 174.900 0.094 0.000 1.240 91 G CA -0.995 44.160 45.100 0.091 0.000 0.842 91 G HN 0.052 nan 8.290 nan 0.000 0.584 92 P HA 0.176 nan 4.420 nan 0.000 0.268 92 P C -0.730 176.610 177.300 0.066 0.000 1.208 92 P CA 0.235 63.383 63.100 0.081 0.000 0.777 92 P CB 0.870 32.618 31.700 0.080 0.000 0.875 93 K N 1.555 121.993 120.400 0.063 0.000 2.477 93 K HA 0.446 4.766 4.320 0.000 0.000 0.255 93 K C -2.591 174.041 176.600 0.053 0.000 0.952 93 K CA -2.153 54.163 56.287 0.049 0.000 0.826 93 K CB 1.095 33.620 32.500 0.042 0.000 1.331 93 K HN 0.317 nan 8.250 nan 0.000 0.437 94 P HA 0.036 nan 4.420 nan 0.000 0.264 94 P C -0.588 176.740 177.300 0.047 0.000 1.183 94 P CA 0.225 63.359 63.100 0.057 0.000 0.763 94 P CB 0.394 32.116 31.700 0.037 0.000 0.807 95 R N -0.007 120.535 120.500 0.071 0.000 2.629 95 R HA 0.423 4.763 4.340 0.000 0.000 0.266 95 R C -1.482 174.834 176.300 0.026 0.000 1.051 95 R CA -0.935 55.163 56.100 -0.005 0.000 0.895 95 R CB 0.793 31.020 30.300 -0.122 0.000 1.246 95 R HN 0.132 nan 8.270 nan 0.000 0.459 96 D N 1.969 122.360 120.400 -0.015 0.000 2.336 96 D HA 0.130 4.770 4.640 0.000 0.000 0.249 96 D C -0.188 176.115 176.300 0.005 0.000 1.213 96 D CA -0.179 53.845 54.000 0.039 0.000 0.870 96 D CB 0.469 41.283 40.800 0.023 0.000 1.076 96 D HN 0.577 nan 8.370 nan 0.000 0.483 97 Y N 1.533 121.827 120.300 -0.010 0.000 2.544 97 Y HA -0.040 4.510 4.550 0.000 0.000 0.286 97 Y C 1.700 177.599 175.900 -0.001 0.000 1.141 97 Y CA 0.059 58.161 58.100 0.003 0.000 1.299 97 Y CB 0.155 38.597 38.460 -0.029 0.000 1.030 97 Y HN 0.319 nan 8.280 nan 0.000 0.543 98 S N 0.531 116.276 115.700 0.076 0.000 2.584 98 S HA 0.305 4.775 4.470 0.000 0.000 0.270 98 S C -0.649 174.011 174.600 0.101 0.000 1.346 98 S CA -0.410 57.766 58.200 -0.040 0.000 1.018 98 S CB 0.327 63.493 63.200 -0.056 0.000 0.899 98 S HN 0.361 nan 8.310 nan 0.000 0.542 99 Y N -2.263 118.160 120.300 0.206 0.000 2.705 99 Y HA 0.633 5.183 4.550 -0.000 0.000 0.332 99 Y C -0.794 175.274 175.900 0.280 0.000 1.221 99 Y CA -1.296 56.919 58.100 0.192 0.000 1.059 99 Y CB 0.807 39.349 38.460 0.137 0.000 1.298 99 Y HN 0.474 nan 8.280 nan 0.000 0.459 100 T N 3.495 118.288 114.554 0.398 0.000 3.281 100 T HA 0.262 4.612 4.350 0.000 0.000 0.359 100 T C -0.668 174.006 174.700 -0.043 0.000 1.459 100 T CA -0.338 61.856 62.100 0.156 0.000 1.114 100 T CB -0.195 68.723 68.868 0.083 0.000 1.162 100 T HN 0.581 nan 8.240 nan 0.000 0.665 101 L N 5.417 126.403 121.223 -0.395 0.000 2.534 101 L HA 0.269 4.609 4.340 0.000 0.000 0.271 101 L C -2.187 174.411 176.870 -0.454 0.000 1.178 101 L CA -1.642 52.892 54.840 -0.509 0.000 0.907 101 L CB -0.006 41.425 42.059 -1.046 0.000 1.164 101 L HN 0.230 nan 8.230 nan 0.000 0.482 102 P HA -0.034 nan 4.420 nan 0.000 0.264 102 P C 0.051 177.240 177.300 -0.185 0.000 1.179 102 P CA 0.263 63.264 63.100 -0.165 0.000 0.763 102 P CB 0.468 32.108 31.700 -0.100 0.000 0.806 103 K N 2.193 122.510 120.400 -0.140 0.000 2.057 103 K HA -0.199 4.121 4.320 0.000 0.000 0.207 103 K C 1.732 178.280 176.600 -0.088 0.000 1.049 103 K CA 1.638 57.852 56.287 -0.122 0.000 0.931 103 K CB -0.170 32.283 32.500 -0.077 0.000 0.714 103 K HN 0.245 nan 8.250 nan 0.000 0.440 104 K N 0.618 120.979 120.400 -0.065 0.000 2.077 104 K HA -0.188 4.132 4.320 0.000 0.000 0.213 104 K C 1.918 178.495 176.600 -0.040 0.000 1.051 104 K CA 1.520 57.781 56.287 -0.043 0.000 0.929 104 K CB -0.715 31.766 32.500 -0.031 0.000 0.715 104 K HN -0.031 nan 8.250 nan 0.000 0.451 105 V N 1.479 121.359 119.914 -0.057 0.000 2.343 105 V HA -0.271 3.849 4.120 0.000 0.000 0.247 105 V C 2.213 178.279 176.094 -0.047 0.000 1.051 105 V CA 1.867 64.139 62.300 -0.046 0.000 1.036 105 V CB -0.568 31.213 31.823 -0.069 0.000 0.654 105 V HN 0.290 nan 8.190 nan 0.000 0.451 106 R N 0.764 121.204 120.500 -0.100 0.000 2.091 106 R HA -0.183 4.157 4.340 0.000 0.000 0.238 106 R C 2.289 178.598 176.300 0.015 0.000 1.136 106 R CA 1.526 57.588 56.100 -0.063 0.000 0.959 106 R CB -0.562 29.665 30.300 -0.122 0.000 0.856 106 R HN 0.510 nan 8.270 nan 0.000 0.437 107 K N 0.797 121.198 120.400 0.002 0.000 1.991 107 K HA -0.046 4.274 4.320 0.000 0.000 0.207 107 K C 2.188 178.813 176.600 0.042 0.000 1.045 107 K CA 0.726 57.028 56.287 0.024 0.000 0.937 107 K CB -0.076 32.420 32.500 -0.007 0.000 0.720 107 K HN -0.060 nan 8.250 nan 0.000 0.438 108 K N 0.448 120.864 120.400 0.026 0.000 2.071 108 K HA -0.221 4.099 4.320 0.000 0.000 0.217 108 K C 2.178 178.817 176.600 0.064 0.000 1.054 108 K CA 2.031 58.342 56.287 0.041 0.000 0.937 108 K CB -0.854 31.667 32.500 0.035 0.000 0.719 108 K HN 0.385 nan 8.250 nan 0.000 0.454 109 G N 1.622 110.461 108.800 0.064 0.000 2.545 109 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 109 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 109 G C 1.541 176.497 174.900 0.093 0.000 1.218 109 G CA 0.997 46.145 45.100 0.080 0.000 0.787 109 G HN 0.288 nan 8.290 nan 0.000 0.571 110 L N 1.599 122.886 121.223 0.106 0.000 2.013 110 L HA -0.047 4.293 4.340 0.000 0.000 0.212 110 L C 3.100 180.068 176.870 0.163 0.000 1.073 110 L CA 2.394 57.310 54.840 0.127 0.000 0.753 110 L CB -0.941 41.220 42.059 0.170 0.000 0.890 110 L HN 0.289 nan 8.230 nan 0.000 0.432 111 A N -0.972 121.964 122.820 0.194 0.000 1.858 111 A HA -0.258 4.062 4.320 0.000 0.000 0.216 111 A C 2.306 179.979 177.584 0.149 0.000 1.190 111 A CA 2.276 54.446 52.037 0.221 0.000 0.617 111 A CB -0.599 18.477 19.000 0.127 0.000 0.827 111 A HN 0.524 nan 8.150 nan 0.000 0.443 112 M N -0.543 119.121 119.600 0.107 0.000 2.159 112 M HA -0.113 4.367 4.480 0.000 0.000 0.263 112 M C 2.456 178.804 176.300 0.080 0.000 1.063 112 M CA 1.284 56.638 55.300 0.090 0.000 1.110 112 M CB -0.363 32.286 32.600 0.083 0.000 1.374 112 M HN 0.503 nan 8.290 nan 0.000 0.411 113 A N -0.083 122.780 122.820 0.072 0.000 1.835 113 A HA -0.143 4.177 4.320 0.000 0.000 0.215 113 A C 2.200 179.801 177.584 0.028 0.000 1.199 113 A CA 1.926 53.992 52.037 0.047 0.000 0.615 113 A CB -1.207 17.815 19.000 0.037 0.000 0.838 113 A HN 0.250 nan 8.150 nan 0.000 0.444 114 V N 0.067 119.981 119.914 0.000 0.000 2.250 114 V HA -0.360 3.760 4.120 0.000 0.000 0.250 114 V C 3.080 179.204 176.094 0.050 0.000 1.060 114 V CA 2.436 64.716 62.300 -0.034 0.000 1.030 114 V CB -1.454 30.287 31.823 -0.138 0.000 0.643 114 V HN 0.681 nan 8.190 nan 0.000 0.445 115 A N -0.009 122.865 122.820 0.089 0.000 1.859 115 A HA -0.371 3.949 4.320 0.000 0.000 0.217 115 A C 2.056 179.686 177.584 0.077 0.000 1.198 115 A CA 2.506 54.602 52.037 0.098 0.000 0.629 115 A CB -1.026 18.034 19.000 0.100 0.000 0.830 115 A HN 0.640 nan 8.150 nan 0.000 0.446 116 D N -1.294 119.146 120.400 0.067 0.000 2.170 116 D HA -0.220 4.420 4.640 0.000 0.000 0.193 116 D C 2.041 178.372 176.300 0.052 0.000 1.004 116 D CA 1.729 55.764 54.000 0.058 0.000 0.860 116 D CB -0.008 40.824 40.800 0.055 0.000 0.931 116 D HN 0.255 nan 8.370 nan 0.000 0.448 117 R N -0.001 120.527 120.500 0.047 0.000 2.073 117 R HA 0.214 4.554 4.340 0.000 0.000 0.229 117 R C 2.192 178.523 176.300 0.052 0.000 1.120 117 R CA 1.201 57.327 56.100 0.043 0.000 0.967 117 R CB -1.048 29.273 30.300 0.035 0.000 0.862 117 R HN 0.254 nan 8.270 nan 0.000 0.436 118 A N 0.542 123.400 122.820 0.065 0.000 1.883 118 A HA -0.196 4.124 4.320 0.000 0.000 0.217 118 A C 2.138 179.761 177.584 0.066 0.000 1.186 118 A CA 1.708 53.789 52.037 0.073 0.000 0.624 118 A CB -0.493 18.566 19.000 0.099 0.000 0.822 118 A HN 0.268 nan 8.150 nan 0.000 0.444 119 R N -0.441 120.099 120.500 0.067 0.000 2.237 119 R HA -0.072 4.268 4.340 0.000 0.000 0.219 119 R C 1.793 178.123 176.300 0.049 0.000 1.080 119 R CA 1.432 57.570 56.100 0.063 0.000 0.995 119 R CB -0.125 30.214 30.300 0.065 0.000 0.875 119 R HN 0.708 nan 8.270 nan 0.000 0.462 120 E N -1.233 118.994 120.200 0.045 0.000 2.447 120 E HA 0.016 4.366 4.350 0.000 0.000 0.195 120 E C 0.679 177.298 176.600 0.032 0.000 1.028 120 E CA 0.587 57.009 56.400 0.037 0.000 0.876 120 E CB 0.362 30.083 29.700 0.035 0.000 0.885 120 E HN 0.529 nan 8.360 nan 0.000 0.500 121 G N 1.486 110.308 108.800 0.036 0.000 2.205 121 G HA2 -0.295 3.665 3.960 0.000 0.000 0.261 121 G HA3 -0.295 3.665 3.960 0.000 0.000 0.261 121 G C 1.113 176.030 174.900 0.028 0.000 0.980 121 G CA 0.634 45.751 45.100 0.029 0.000 0.632 121 G HN 0.124 nan 8.290 nan 0.000 0.533 122 K N -0.425 119.995 120.400 0.034 0.000 2.148 122 K HA 0.143 4.463 4.320 0.000 0.000 0.204 122 K C 1.486 178.114 176.600 0.046 0.000 1.050 122 K CA 0.468 56.778 56.287 0.038 0.000 0.942 122 K CB -0.402 32.122 32.500 0.041 0.000 0.724 122 K HN 0.621 nan 8.250 nan 0.000 0.446 123 L N 1.640 122.891 121.223 0.046 0.000 2.525 123 L HA 0.083 4.423 4.340 0.000 0.000 0.278 123 L C -0.460 176.434 176.870 0.041 0.000 1.218 123 L CA 0.171 55.042 54.840 0.053 0.000 0.878 123 L CB 0.172 42.269 42.059 0.064 0.000 1.127 123 L HN 0.027 nan 8.230 nan 0.000 0.492 124 L N 6.448 127.701 121.223 0.050 0.000 2.617 124 L HA 0.427 4.767 4.340 0.000 0.000 0.259 124 L C -1.409 175.488 176.870 0.044 0.000 0.995 124 L CA -0.335 54.524 54.840 0.031 0.000 0.899 124 L CB 0.925 43.008 42.059 0.040 0.000 1.181 124 L HN 0.548 nan 8.230 nan 0.000 0.437 125 L N 4.775 125.990 121.223 -0.013 0.000 2.426 125 L HA 0.729 5.069 4.340 0.000 0.000 0.271 125 L C 0.454 177.332 176.870 0.013 0.000 1.169 125 L CA -0.530 54.307 54.840 -0.006 0.000 0.836 125 L CB 1.029 42.991 42.059 -0.161 0.000 1.112 125 L HN 0.570 nan 8.230 nan 0.000 0.465 126 V N -0.022 119.934 119.914 0.070 0.000 3.182 126 V HA 0.606 4.726 4.120 0.000 0.000 0.308 126 V C -0.389 175.762 176.094 0.095 0.000 1.240 126 V CA -0.453 61.877 62.300 0.050 0.000 1.063 126 V CB 2.309 34.155 31.823 0.037 0.000 1.076 126 V HN 0.803 nan 8.190 nan 0.000 0.446 127 E N 1.045 121.291 120.200 0.077 0.000 2.617 127 E HA 0.420 4.770 4.350 0.000 0.000 0.208 127 E C 0.872 177.567 176.600 0.158 0.000 0.888 127 E CA 0.672 57.159 56.400 0.145 0.000 1.485 127 E CB 0.373 30.137 29.700 0.107 0.000 1.482 127 E HN 1.345 nan 8.360 nan 0.000 0.813 128 A N 1.480 124.356 122.820 0.093 0.000 3.051 128 A HA 0.271 4.591 4.320 0.000 0.000 0.257 128 A C -0.675 177.126 177.584 0.363 0.000 1.785 128 A CA -0.255 51.874 52.037 0.153 0.000 1.420 128 A CB -1.524 17.509 19.000 0.055 0.000 1.063 128 A HN 0.171 nan 8.150 nan 0.000 0.630 129 F N 0.998 121.160 119.950 0.354 0.000 2.515 129 F HA 0.327 4.854 4.527 0.000 0.000 0.353 129 F C 1.470 177.386 175.800 0.194 0.000 1.213 129 F CA 0.212 58.317 58.000 0.174 0.000 1.194 129 F CB 0.453 39.349 39.000 -0.173 0.000 1.488 129 F HN 0.526 nan 8.300 nan 0.000 0.619 130 A N 2.533 125.683 122.820 0.550 0.000 1.930 130 A HA 0.125 4.445 4.320 0.000 0.000 0.215 130 A C 1.833 179.590 177.584 0.288 0.000 1.176 130 A CA 0.843 53.092 52.037 0.352 0.000 0.632 130 A CB -0.756 18.421 19.000 0.294 0.000 0.819 130 A HN 0.627 nan 8.150 nan 0.000 0.445 131 G N 0.431 109.448 108.800 0.361 0.000 2.508 131 G HA2 0.405 4.365 3.960 0.000 0.000 0.301 131 G HA3 0.405 4.365 3.960 0.000 0.000 0.301 131 G C 0.736 175.707 174.900 0.119 0.000 0.965 131 G CA 0.308 45.544 45.100 0.227 0.000 1.339 131 G HN 0.543 nan 8.290 nan 0.000 0.455 132 V N 1.554 121.520 119.914 0.086 0.000 2.597 132 V HA 0.167 4.287 4.120 0.000 0.000 0.220 132 V C 1.003 177.097 176.094 -0.001 0.000 1.134 132 V CA -0.455 61.863 62.300 0.030 0.000 1.159 132 V CB -1.015 30.830 31.823 0.038 0.000 0.788 132 V HN 0.486 nan 8.190 nan 0.000 0.502 133 N N 2.715 121.420 118.700 0.009 0.000 2.030 133 N HA -0.045 4.695 4.740 0.000 0.000 0.292 133 N C 0.612 176.114 175.510 -0.013 0.000 1.315 133 N CA 1.316 54.364 53.050 -0.004 0.000 0.810 133 N CB -0.127 38.365 38.487 0.009 0.000 1.048 133 N HN 0.845 nan 8.380 nan 0.000 0.492 134 G N 1.516 110.292 108.800 -0.039 0.000 2.178 134 G HA2 0.066 4.026 3.960 0.000 0.000 0.276 134 G HA3 0.066 4.026 3.960 0.000 0.000 0.276 134 G C 0.334 175.218 174.900 -0.027 0.000 1.038 134 G CA 0.316 45.383 45.100 -0.055 0.000 1.177 134 G HN 0.537 nan 8.290 nan 0.000 0.396 135 K N 1.927 122.323 120.400 -0.006 0.000 2.707 135 K HA 0.239 4.559 4.320 0.000 0.000 0.283 135 K C 1.284 177.919 176.600 0.059 0.000 1.105 135 K CA 0.096 56.396 56.287 0.022 0.000 1.018 135 K CB 0.144 32.664 32.500 0.034 0.000 1.315 135 K HN 0.373 nan 8.250 nan 0.000 0.495 136 T N 0.405 114.988 114.554 0.049 0.000 2.624 136 T HA -0.331 4.019 4.350 0.000 0.000 0.266 136 T C 1.515 176.315 174.700 0.166 0.000 1.050 136 T CA 1.676 63.836 62.100 0.099 0.000 1.163 136 T CB -0.263 68.646 68.868 0.067 0.000 0.861 136 T HN 0.596 nan 8.240 nan 0.000 0.443 137 K N 1.177 121.650 120.400 0.121 0.000 2.059 137 K HA -0.199 4.121 4.320 0.000 0.000 0.212 137 K C 2.585 179.274 176.600 0.148 0.000 1.050 137 K CA 2.159 58.520 56.287 0.123 0.000 0.927 137 K CB -0.267 32.285 32.500 0.087 0.000 0.714 137 K HN 0.666 nan 8.250 nan 0.000 0.447 138 E N 0.159 120.449 120.200 0.150 0.000 2.005 138 E HA -0.233 4.117 4.350 0.000 0.000 0.198 138 E C 1.911 178.665 176.600 0.257 0.000 1.010 138 E CA 1.558 58.064 56.400 0.177 0.000 0.825 138 E CB -0.395 29.394 29.700 0.149 0.000 0.769 138 E HN 0.272 nan 8.360 nan 0.000 0.456 139 F N 1.678 121.704 119.950 0.127 0.000 2.192 139 F HA -0.237 4.290 4.527 0.000 0.000 0.301 139 F C 2.063 178.035 175.800 0.287 0.000 1.079 139 F CA 0.887 58.989 58.000 0.169 0.000 1.303 139 F CB -0.116 38.892 39.000 0.012 0.000 1.024 139 F HN -0.012 nan 8.300 nan 0.000 0.494 140 L N 1.039 122.389 121.223 0.213 0.000 1.970 140 L HA -0.111 4.229 4.340 0.000 0.000 0.212 140 L C 2.638 179.557 176.870 0.081 0.000 1.071 140 L CA 2.310 57.242 54.840 0.154 0.000 0.751 140 L CB -1.626 40.560 42.059 0.211 0.000 0.889 140 L HN 0.180 nan 8.230 nan 0.000 0.432 141 A N -1.722 121.163 122.820 0.108 0.000 1.978 141 A HA -0.300 4.020 4.320 0.000 0.000 0.220 141 A C 2.191 179.811 177.584 0.061 0.000 1.170 141 A CA 1.733 53.814 52.037 0.073 0.000 0.636 141 A CB -1.495 17.553 19.000 0.081 0.000 0.810 141 A HN 0.753 nan 8.150 nan 0.000 0.448 142 W N 0.515 121.756 121.300 -0.098 0.000 2.358 142 W HA -0.109 4.551 4.660 0.000 0.000 0.303 142 W C 2.358 178.748 176.519 -0.214 0.000 1.208 142 W CA 2.119 59.391 57.345 -0.121 0.000 1.274 142 W CB -0.047 29.384 29.460 -0.049 0.000 1.138 142 W HN 0.330 nan 8.180 nan 0.000 0.515 143 A N 0.318 123.178 122.820 0.067 0.000 2.015 143 A HA -0.179 4.141 4.320 0.000 0.000 0.219 143 A C 1.959 179.469 177.584 -0.124 0.000 1.163 143 A CA 1.760 53.780 52.037 -0.028 0.000 0.646 143 A CB -0.870 18.077 19.000 -0.088 0.000 0.806 143 A HN 0.404 nan 8.150 nan 0.000 0.448 144 K N -0.287 120.052 120.400 -0.101 0.000 2.044 144 K HA -0.255 4.065 4.320 0.000 0.000 0.210 144 K C 1.956 178.452 176.600 -0.174 0.000 1.049 144 K CA 1.970 58.194 56.287 -0.105 0.000 0.927 144 K CB -0.153 32.307 32.500 -0.067 0.000 0.713 144 K HN 0.408 nan 8.250 nan 0.000 0.443 145 E N -0.014 120.029 120.200 -0.261 0.000 2.051 145 E HA -0.100 4.250 4.350 0.000 0.000 0.192 145 E C 1.669 178.048 176.600 -0.367 0.000 0.991 145 E CA 1.396 57.607 56.400 -0.314 0.000 0.799 145 E CB -0.191 29.266 29.700 -0.405 0.000 0.748 145 E HN 0.440 nan 8.360 nan 0.000 0.449 146 A N -0.651 121.846 122.820 -0.538 0.000 2.178 146 A HA 0.065 4.385 4.320 0.000 0.000 0.218 146 A C 1.838 179.284 177.584 -0.230 0.000 1.157 146 A CA 1.453 53.190 52.037 -0.499 0.000 0.689 146 A CB -0.764 17.812 19.000 -0.708 0.000 0.787 146 A HN 0.436 nan 8.150 nan 0.000 0.465 147 G N -2.081 106.615 108.800 -0.173 0.000 2.157 147 G HA2 -0.197 3.763 3.960 0.000 0.000 0.248 147 G HA3 -0.197 3.763 3.960 0.000 0.000 0.248 147 G C 0.012 174.879 174.900 -0.055 0.000 0.979 147 G CA 0.182 45.221 45.100 -0.103 0.000 0.650 147 G HN 0.551 nan 8.290 nan 0.000 0.529 148 L N 1.784 122.996 121.223 -0.018 0.000 2.259 148 L HA 0.446 4.786 4.340 0.000 0.000 0.288 148 L C 1.059 177.916 176.870 -0.021 0.000 1.051 148 L CA -0.328 54.553 54.840 0.068 0.000 0.824 148 L CB 1.003 43.233 42.059 0.284 0.000 1.206 148 L HN 0.282 nan 8.230 nan 0.000 0.429 149 D N 1.138 121.418 120.400 -0.200 0.000 2.394 149 D HA 0.102 4.742 4.640 0.000 0.000 0.226 149 D C 1.221 177.065 176.300 -0.759 0.000 0.990 149 D CA 0.845 54.660 54.000 -0.309 0.000 0.902 149 D CB 0.735 41.407 40.800 -0.214 0.000 1.038 149 D HN 0.563 nan 8.370 nan 0.000 0.499 150 G N -0.206 107.985 108.800 -1.015 0.000 2.276 150 G HA2 -0.197 3.763 3.960 0.000 0.000 0.177 150 G HA3 -0.197 3.763 3.960 0.000 0.000 0.177 150 G C 0.803 175.306 174.900 -0.662 0.000 1.017 150 G CA 0.441 44.617 45.100 -1.539 0.000 0.750 150 G HN 0.351 nan 8.290 nan 0.000 0.506 151 S N -0.466 115.003 115.700 -0.385 0.000 2.496 151 S HA 0.314 4.784 4.470 0.000 0.000 0.224 151 S C 0.758 175.290 174.600 -0.114 0.000 0.996 151 S CA 1.372 59.452 58.200 -0.199 0.000 0.927 151 S CB 0.085 63.200 63.200 -0.142 0.000 0.774 151 S HN 0.604 nan 8.310 nan 0.000 0.524 152 E N 0.686 120.831 120.200 -0.093 0.000 2.383 152 E HA 0.349 4.699 4.350 0.000 0.000 0.275 152 E C -1.078 175.605 176.600 0.138 0.000 0.918 152 E CA -0.652 55.759 56.400 0.019 0.000 0.764 152 E CB 2.079 31.796 29.700 0.028 0.000 1.252 152 E HN 0.278 nan 8.360 nan 0.000 0.449 153 S N 0.329 116.124 115.700 0.160 0.000 2.531 153 S HA 0.367 4.837 4.470 0.000 0.000 0.279 153 S C -0.060 174.673 174.600 0.223 0.000 1.305 153 S CA -0.744 57.594 58.200 0.230 0.000 1.058 153 S CB 0.605 63.883 63.200 0.131 0.000 0.899 153 S HN 0.235 nan 8.310 nan 0.000 0.493 154 V N 4.144 124.225 119.914 0.278 0.000 2.407 154 V HA 0.323 4.443 4.120 0.000 0.000 0.291 154 V C -0.396 175.761 176.094 0.105 0.000 1.018 154 V CA -0.849 61.581 62.300 0.218 0.000 0.842 154 V CB 1.323 33.351 31.823 0.342 0.000 0.996 154 V HN 0.890 nan 8.190 nan 0.000 0.426 155 L N 6.555 127.819 121.223 0.069 0.000 2.342 155 L HA 0.456 4.796 4.340 0.000 0.000 0.285 155 L C -0.497 176.396 176.870 0.037 0.000 1.095 155 L CA 0.159 55.011 54.840 0.020 0.000 0.843 155 L CB 0.607 42.667 42.059 0.001 0.000 1.201 155 L HN 0.617 nan 8.230 nan 0.000 0.445 156 L N 6.280 127.505 121.223 0.004 0.000 2.276 156 L HA 0.549 4.889 4.340 0.000 0.000 0.286 156 L C -0.748 176.105 176.870 -0.028 0.000 1.061 156 L CA 0.117 54.966 54.840 0.016 0.000 0.807 156 L CB 1.384 43.408 42.059 -0.057 0.000 1.177 156 L HN 0.402 nan 8.230 nan 0.000 0.429 157 V N 4.666 124.590 119.914 0.018 0.000 2.443 157 V HA 0.691 4.811 4.120 0.000 0.000 0.293 157 V C -0.106 175.990 176.094 0.003 0.000 1.021 157 V CA -0.359 61.938 62.300 -0.005 0.000 0.848 157 V CB 1.479 33.313 31.823 0.017 0.000 0.998 157 V HN 0.870 nan 8.190 nan 0.000 0.424 158 T N 2.566 117.082 114.554 -0.064 0.000 2.840 158 T HA 0.535 4.885 4.350 0.000 0.000 0.317 158 T C 0.977 175.620 174.700 -0.095 0.000 1.401 158 T CA 0.388 62.439 62.100 -0.082 0.000 1.028 158 T CB 1.935 70.664 68.868 -0.232 0.000 1.317 158 T HN 0.700 nan 8.240 nan 0.000 0.495 159 G N 1.704 110.462 108.800 -0.070 0.000 2.408 159 G HA2 0.004 3.964 3.960 0.000 0.000 0.215 159 G HA3 0.004 3.964 3.960 0.000 0.000 0.215 159 G C 0.733 175.571 174.900 -0.103 0.000 1.156 159 G CA 0.015 45.077 45.100 -0.063 0.000 0.793 159 G HN 0.701 nan 8.290 nan 0.000 0.535 160 N N 1.224 119.835 118.700 -0.149 0.000 2.406 160 N HA -0.011 4.729 4.740 0.000 0.000 0.265 160 N C 0.934 176.325 175.510 -0.199 0.000 1.203 160 N CA -0.073 52.875 53.050 -0.170 0.000 0.945 160 N CB 0.553 38.916 38.487 -0.206 0.000 1.165 160 N HN 0.153 nan 8.380 nan 0.000 0.485 161 E N 3.376 123.487 120.200 -0.147 0.000 2.171 161 E HA -0.192 4.158 4.350 0.000 0.000 0.197 161 E C 1.550 178.048 176.600 -0.170 0.000 0.997 161 E CA 0.934 57.247 56.400 -0.145 0.000 0.810 161 E CB 0.202 29.839 29.700 -0.105 0.000 0.738 161 E HN 0.701 nan 8.360 nan 0.000 0.467 162 L N -0.024 121.098 121.223 -0.167 0.000 2.056 162 L HA -0.172 4.168 4.340 0.000 0.000 0.207 162 L C 2.528 179.257 176.870 -0.236 0.000 1.078 162 L CA 0.671 55.412 54.840 -0.165 0.000 0.749 162 L CB -0.380 41.603 42.059 -0.126 0.000 0.901 162 L HN -0.009 nan 8.230 nan 0.000 0.433 163 V N -0.502 119.209 119.914 -0.338 0.000 2.343 163 V HA -0.286 3.834 4.120 0.000 0.000 0.247 163 V C 2.620 178.422 176.094 -0.486 0.000 1.051 163 V CA 1.565 63.562 62.300 -0.505 0.000 1.036 163 V CB -0.630 30.686 31.823 -0.845 0.000 0.654 163 V HN 0.339 nan 8.190 nan 0.000 0.451 164 R N 0.400 120.668 120.500 -0.387 0.000 2.132 164 R HA -0.147 4.193 4.340 0.000 0.000 0.233 164 R C 2.512 178.629 176.300 -0.305 0.000 1.125 164 R CA 1.819 57.720 56.100 -0.331 0.000 0.914 164 R CB -0.693 29.466 30.300 -0.236 0.000 0.845 164 R HN 0.385 nan 8.270 nan 0.000 0.431 165 R N 0.130 120.494 120.500 -0.227 0.000 2.189 165 R HA -0.273 4.067 4.340 0.000 0.000 0.252 165 R C 2.104 178.282 176.300 -0.204 0.000 1.134 165 R CA 1.902 57.894 56.100 -0.180 0.000 0.954 165 R CB -1.228 28.992 30.300 -0.134 0.000 0.890 165 R HN 0.392 nan 8.270 nan 0.000 0.443 166 A N 1.406 124.084 122.820 -0.238 0.000 1.827 166 A HA -0.110 4.210 4.320 0.000 0.000 0.215 166 A C 2.504 179.875 177.584 -0.356 0.000 1.212 166 A CA 2.274 54.179 52.037 -0.220 0.000 0.624 166 A CB -1.135 17.759 19.000 -0.177 0.000 0.853 166 A HN 0.434 nan 8.150 nan 0.000 0.450 167 A N -0.890 121.466 122.820 -0.774 0.000 1.978 167 A HA -0.211 4.109 4.320 0.000 0.000 0.220 167 A C 2.166 179.430 177.584 -0.533 0.000 1.170 167 A CA 2.037 53.461 52.037 -1.023 0.000 0.636 167 A CB -0.599 17.455 19.000 -1.577 0.000 0.810 167 A HN 0.604 nan 8.150 nan 0.000 0.448 168 R N 0.039 120.300 120.500 -0.397 0.000 2.136 168 R HA -0.233 4.107 4.340 0.000 0.000 0.242 168 R C 2.130 178.301 176.300 -0.214 0.000 1.131 168 R CA 2.117 58.054 56.100 -0.271 0.000 0.937 168 R CB -0.441 29.734 30.300 -0.208 0.000 0.863 168 R HN 0.704 nan 8.270 nan 0.000 0.435 169 N N 0.113 118.708 118.700 -0.175 0.000 2.550 169 N HA -0.109 4.631 4.740 0.000 0.000 0.186 169 N C -0.439 174.997 175.510 -0.123 0.000 1.110 169 N CA -0.009 52.970 53.050 -0.118 0.000 0.912 169 N CB 0.088 38.530 38.487 -0.076 0.000 0.968 169 N HN 0.011 nan 8.380 nan 0.000 0.448 170 L N 2.302 123.401 121.223 -0.207 0.000 2.416 170 L HA 0.147 4.487 4.340 0.000 0.000 0.272 170 L C -1.362 175.360 176.870 -0.246 0.000 1.161 170 L CA -1.326 53.347 54.840 -0.278 0.000 0.845 170 L CB 0.782 42.487 42.059 -0.590 0.000 1.119 170 L HN 0.052 nan 8.230 nan 0.000 0.464 171 P HA -0.012 nan 4.420 nan 0.000 0.249 171 P C 0.225 177.606 177.300 0.135 0.000 1.229 171 P CA 0.622 63.743 63.100 0.036 0.000 0.788 171 P CB -0.004 31.768 31.700 0.120 0.000 1.072 172 W N -1.407 119.918 121.300 0.041 0.000 2.499 172 W HA 0.527 5.187 4.660 -0.000 0.000 0.362 172 W C -1.194 175.359 176.519 0.057 0.000 0.945 172 W CA -0.444 56.928 57.345 0.045 0.000 1.721 172 W CB 0.007 29.500 29.460 0.055 0.000 1.156 172 W HN -0.368 nan 8.180 nan 0.000 0.547 173 V N 2.420 122.172 119.914 -0.268 0.000 2.876 173 V HA 0.535 4.655 4.120 0.000 0.000 0.312 173 V C -0.330 175.650 176.094 -0.189 0.000 1.085 173 V CA -0.952 61.178 62.300 -0.282 0.000 0.945 173 V CB 2.318 33.807 31.823 -0.556 0.000 1.017 173 V HN -0.077 nan 8.190 nan 0.000 0.428 174 V N 0.477 120.312 119.914 -0.132 0.000 2.380 174 V HA 0.538 4.658 4.120 0.000 0.000 0.286 174 V C -0.017 175.999 176.094 -0.129 0.000 1.015 174 V CA -0.401 61.829 62.300 -0.116 0.000 0.834 174 V CB 0.972 32.752 31.823 -0.071 0.000 1.009 174 V HN 0.796 nan 8.190 nan 0.000 0.428 175 T N 4.788 119.243 114.554 -0.165 0.000 2.860 175 T HA 0.664 5.014 4.350 0.000 0.000 0.299 175 T C -0.741 173.886 174.700 -0.122 0.000 1.045 175 T CA 0.278 62.272 62.100 -0.177 0.000 1.071 175 T CB 0.772 69.511 68.868 -0.215 0.000 0.985 175 T HN 0.868 nan 8.240 nan 0.000 0.537 176 L N 2.164 123.319 121.223 -0.114 0.000 2.830 176 L HA 0.597 4.937 4.340 0.000 0.000 0.259 176 L C -0.599 176.228 176.870 -0.071 0.000 0.926 176 L CA -0.359 54.434 54.840 -0.079 0.000 0.993 176 L CB 0.724 42.749 42.059 -0.056 0.000 1.589 176 L HN 0.781 nan 8.230 nan 0.000 0.460 177 A N 6.064 128.848 122.820 -0.060 0.000 2.313 177 A HA 0.693 5.013 4.320 0.000 0.000 0.261 177 A C -1.801 175.770 177.584 -0.022 0.000 1.090 177 A CA -0.466 51.542 52.037 -0.047 0.000 0.807 177 A CB -0.291 18.683 19.000 -0.043 0.000 1.055 177 A HN 0.712 nan 8.150 nan 0.000 0.492 178 P HA -0.194 nan 4.420 nan 0.000 0.215 178 P C 0.536 177.850 177.300 0.023 0.000 1.157 178 P CA 1.713 64.825 63.100 0.020 0.000 0.874 178 P CB 0.059 31.779 31.700 0.032 0.000 0.790 179 E N -0.220 119.988 120.200 0.013 0.000 2.338 179 E HA -0.018 4.332 4.350 0.000 0.000 0.197 179 E C 2.293 178.902 176.600 0.015 0.000 1.007 179 E CA 1.168 57.579 56.400 0.018 0.000 0.849 179 E CB -1.378 28.327 29.700 0.008 0.000 0.774 179 E HN 0.327 nan 8.360 nan 0.000 0.506 180 G N 0.714 109.515 108.800 0.002 0.000 2.484 180 G HA2 -0.102 3.858 3.960 0.000 0.000 0.218 180 G HA3 -0.102 3.858 3.960 0.000 0.000 0.218 180 G C 0.586 175.490 174.900 0.005 0.000 1.130 180 G CA -0.323 44.775 45.100 -0.004 0.000 0.784 180 G HN 0.176 nan 8.290 nan 0.000 0.543 181 L N 1.570 122.797 121.223 0.007 0.000 2.693 181 L HA -0.040 4.300 4.340 0.000 0.000 0.292 181 L C 0.023 176.909 176.870 0.027 0.000 1.243 181 L CA 0.494 55.334 54.840 0.001 0.000 0.903 181 L CB -0.096 41.958 42.059 -0.008 0.000 1.160 181 L HN 0.608 nan 8.230 nan 0.000 0.496 182 N N 0.502 119.218 118.700 0.026 0.000 2.636 182 N HA 0.238 4.978 4.740 0.000 0.000 0.261 182 N C 0.209 175.760 175.510 0.068 0.000 1.195 182 N CA -0.516 52.571 53.050 0.062 0.000 0.902 182 N CB 1.137 39.661 38.487 0.062 0.000 1.627 182 N HN 0.081 nan 8.380 nan 0.000 0.491 183 V N -1.206 118.766 119.914 0.097 0.000 2.282 183 V HA -0.277 3.843 4.120 0.000 0.000 0.249 183 V C 2.038 178.192 176.094 0.099 0.000 1.057 183 V CA 1.776 64.130 62.300 0.091 0.000 1.032 183 V CB -1.442 30.449 31.823 0.113 0.000 0.645 183 V HN 0.745 nan 8.190 nan 0.000 0.447 184 Y N 2.401 122.696 120.300 -0.008 0.000 2.069 184 Y HA -0.273 4.277 4.550 0.000 0.000 0.278 184 Y C 2.394 178.283 175.900 -0.018 0.000 1.175 184 Y CA 2.349 60.435 58.100 -0.024 0.000 1.134 184 Y CB -0.694 37.732 38.460 -0.056 0.000 0.965 184 Y HN 0.299 nan 8.280 nan 0.000 0.498 185 D N -0.093 120.299 120.400 -0.013 0.000 2.144 185 D HA -0.174 4.466 4.640 0.000 0.000 0.200 185 D C 2.385 178.627 176.300 -0.096 0.000 0.978 185 D CA 1.369 55.308 54.000 -0.101 0.000 0.833 185 D CB -0.223 40.569 40.800 -0.014 0.000 0.961 185 D HN 0.330 nan 8.370 nan 0.000 0.470 186 I N 0.925 121.466 120.570 -0.048 0.000 2.091 186 I HA -0.229 3.941 4.170 0.000 0.000 0.239 186 I C 2.576 178.662 176.117 -0.051 0.000 1.061 186 I CA 0.895 62.171 61.300 -0.040 0.000 1.317 186 I CB -1.211 36.775 38.000 -0.024 0.000 1.031 186 I HN -0.064 nan 8.210 nan 0.000 0.401 187 V N 1.110 120.989 119.914 -0.058 0.000 2.343 187 V HA -0.266 3.854 4.120 0.000 0.000 0.247 187 V C 2.669 178.697 176.094 -0.109 0.000 1.051 187 V CA 1.634 63.900 62.300 -0.058 0.000 1.036 187 V CB -0.842 30.961 31.823 -0.032 0.000 0.654 187 V HN 0.383 nan 8.190 nan 0.000 0.451 188 R N 0.782 121.147 120.500 -0.224 0.000 2.115 188 R HA -0.143 4.197 4.340 0.000 0.000 0.239 188 R C 1.233 177.468 176.300 -0.108 0.000 1.133 188 R CA 1.793 57.747 56.100 -0.243 0.000 0.935 188 R CB -1.047 29.039 30.300 -0.357 0.000 0.853 188 R HN 0.674 nan 8.270 nan 0.000 0.433 189 T N -0.364 114.146 114.554 -0.073 0.000 2.897 189 T HA 0.131 4.481 4.350 0.000 0.000 0.294 189 T C 0.681 175.387 174.700 0.011 0.000 1.004 189 T CA -0.638 61.456 62.100 -0.010 0.000 1.106 189 T CB 1.740 70.614 68.868 0.011 0.000 0.949 189 T HN 0.203 nan 8.240 nan 0.000 0.520 190 E N 0.897 121.118 120.200 0.035 0.000 2.338 190 E HA -0.017 4.333 4.350 0.000 0.000 0.197 190 E C 0.826 177.454 176.600 0.047 0.000 1.007 190 E CA 0.562 56.984 56.400 0.037 0.000 0.849 190 E CB 0.231 29.956 29.700 0.041 0.000 0.774 190 E HN 0.468 nan 8.360 nan 0.000 0.506 191 R N 0.852 121.392 120.500 0.066 0.000 2.515 191 R HA 0.342 4.682 4.340 0.000 0.000 0.291 191 R C -1.601 174.749 176.300 0.083 0.000 1.046 191 R CA -0.411 55.737 56.100 0.080 0.000 0.914 191 R CB 1.296 31.662 30.300 0.109 0.000 1.191 191 R HN 0.005 nan 8.270 nan 0.000 0.435 192 L N 4.915 126.178 121.223 0.067 0.000 2.307 192 L HA 0.643 4.983 4.340 0.000 0.000 0.282 192 L C -1.197 175.730 176.870 0.096 0.000 1.051 192 L CA -0.684 54.195 54.840 0.064 0.000 0.804 192 L CB 1.518 43.596 42.059 0.032 0.000 1.197 192 L HN 0.378 nan 8.230 nan 0.000 0.431 193 V N 5.936 125.923 119.914 0.122 0.000 2.777 193 V HA 0.509 4.629 4.120 0.000 0.000 0.306 193 V C -0.395 175.807 176.094 0.180 0.000 1.112 193 V CA -0.506 61.893 62.300 0.164 0.000 0.917 193 V CB 1.946 33.907 31.823 0.231 0.000 1.018 193 V HN 0.891 nan 8.190 nan 0.000 0.426 194 M N 1.293 121.008 119.600 0.192 0.000 2.622 194 M HA 0.702 5.182 4.480 0.000 0.000 0.276 194 M C -1.274 175.178 176.300 0.253 0.000 1.265 194 M CA -0.747 54.681 55.300 0.212 0.000 0.850 194 M CB 2.037 34.742 32.600 0.175 0.000 1.720 194 M HN 0.485 nan 8.290 nan 0.000 0.465 195 D N 0.899 121.461 120.400 0.269 0.000 2.362 195 D HA 0.264 4.904 4.640 0.000 0.000 0.242 195 D C 0.736 177.185 176.300 0.248 0.000 1.132 195 D CA -0.140 54.028 54.000 0.280 0.000 0.907 195 D CB 1.173 42.103 40.800 0.217 0.000 1.195 195 D HN 0.763 nan 8.370 nan 0.000 0.429 196 L N 1.768 123.121 121.223 0.217 0.000 2.056 196 L HA -0.141 4.199 4.340 0.000 0.000 0.207 196 L C 1.821 178.841 176.870 0.251 0.000 1.078 196 L CA 0.984 55.958 54.840 0.224 0.000 0.749 196 L CB -0.348 41.800 42.059 0.148 0.000 0.901 196 L HN 0.490 nan 8.230 nan 0.000 0.433 197 D N 0.304 120.814 120.400 0.183 0.000 2.149 197 D HA -0.188 4.452 4.640 0.000 0.000 0.198 197 D C 2.091 178.483 176.300 0.154 0.000 0.990 197 D CA 1.543 55.630 54.000 0.146 0.000 0.839 197 D CB 0.235 41.095 40.800 0.100 0.000 0.948 197 D HN 0.364 nan 8.370 nan 0.000 0.460 198 A N 0.768 123.692 122.820 0.174 0.000 1.832 198 A HA -0.161 4.159 4.320 0.000 0.000 0.214 198 A C 2.088 179.817 177.584 0.242 0.000 1.200 198 A CA 1.202 53.339 52.037 0.167 0.000 0.610 198 A CB -1.410 17.677 19.000 0.145 0.000 0.842 198 A HN 0.372 nan 8.150 nan 0.000 0.444 199 W N 1.086 122.469 121.300 0.139 0.000 2.331 199 W HA -0.249 4.411 4.660 0.000 0.000 0.291 199 W C 2.100 178.757 176.519 0.231 0.000 1.214 199 W CA 2.244 59.718 57.345 0.214 0.000 1.228 199 W CB 0.003 29.562 29.460 0.166 0.000 1.135 199 W HN 0.595 nan 8.180 nan 0.000 0.537 200 E N -0.385 120.026 120.200 0.352 0.000 2.017 200 E HA -0.260 4.090 4.350 0.000 0.000 0.193 200 E C 2.007 178.593 176.600 -0.022 0.000 0.997 200 E CA 1.887 58.381 56.400 0.155 0.000 0.804 200 E CB -0.702 29.111 29.700 0.188 0.000 0.757 200 E HN 0.081 nan 8.360 nan 0.000 0.448 201 V N 0.967 120.904 119.914 0.038 0.000 3.383 201 V HA -0.130 3.990 4.120 0.000 0.000 0.272 201 V C 1.502 177.597 176.094 0.001 0.000 1.181 201 V CA 1.232 63.535 62.300 0.006 0.000 1.171 201 V CB -0.725 31.119 31.823 0.035 0.000 0.800 201 V HN 0.406 nan 8.190 nan 0.000 0.515 202 F N 0.232 120.064 119.950 -0.196 0.000 2.179 202 F HA 0.013 4.540 4.527 -0.000 0.000 0.292 202 F C 2.238 177.829 175.800 -0.348 0.000 1.089 202 F CA 1.419 59.259 58.000 -0.267 0.000 1.295 202 F CB -0.376 38.409 39.000 -0.357 0.000 1.041 202 F HN 0.120 nan 8.300 nan 0.000 0.487 203 Q N 0.966 120.206 119.800 -0.934 0.000 2.170 203 Q HA -0.233 4.107 4.340 0.000 0.000 0.203 203 Q C 2.144 177.844 176.000 -0.501 0.000 0.976 203 Q CA 1.406 56.655 55.803 -0.923 0.000 0.858 203 Q CB -0.970 27.290 28.738 -0.795 0.000 0.907 203 Q HN 0.646 nan 8.270 nan 0.000 0.433 204 N N 1.282 119.793 118.700 -0.315 0.000 2.036 204 N HA -0.225 4.515 4.740 0.000 0.000 0.195 204 N C 1.700 177.097 175.510 -0.189 0.000 1.037 204 N CA 1.384 54.323 53.050 -0.185 0.000 0.855 204 N CB 0.049 38.473 38.487 -0.104 0.000 1.033 204 N HN 0.193 nan 8.380 nan 0.000 0.423 205 R N 0.025 120.407 120.500 -0.197 0.000 2.081 205 R HA 0.006 4.346 4.340 0.000 0.000 0.235 205 R C 0.467 176.646 176.300 -0.202 0.000 1.131 205 R CA 1.485 57.496 56.100 -0.147 0.000 0.960 205 R CB -0.195 30.064 30.300 -0.069 0.000 0.856 205 R HN 0.469 nan 8.270 nan 0.000 0.436 206 I N -3.880 116.466 120.570 -0.374 0.000 2.649 206 I HA 0.654 4.824 4.170 0.000 0.000 0.289 206 I C -0.512 175.280 176.117 -0.540 0.000 1.222 206 I CA -0.927 60.155 61.300 -0.365 0.000 1.046 206 I CB 2.596 40.424 38.000 -0.286 0.000 1.272 206 I HN 0.014 nan 8.210 nan 0.000 0.425 207 G N 0.000 108.589 108.800 -0.352 0.000 5.446 207 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 207 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 207 G CA 0.000 44.900 45.100 -0.334 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925