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 2pcd_1_A DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 I N 1.425 121.997 120.570 0.003 0.000 2.474 2 I HA 0.258 4.428 4.170 -0.000 0.000 0.287 2 I C 0.244 176.363 176.117 0.003 0.000 1.048 2 I CA 0.056 61.358 61.300 0.003 0.000 1.383 2 I CB 0.491 38.493 38.000 0.003 0.000 1.412 2 I HN 0.290 nan 8.210 nan 0.000 0.531 3 E N 5.681 125.883 120.200 0.003 0.000 2.224 3 E HA 0.418 4.768 4.350 -0.000 0.000 0.265 3 E C -0.717 175.885 176.600 0.003 0.000 0.878 3 E CA -0.870 55.531 56.400 0.003 0.000 0.759 3 E CB 2.694 32.395 29.700 0.002 0.000 1.164 3 E HN 0.200 nan 8.360 nan 0.000 0.414 4 L N 1.347 122.571 121.223 0.003 0.000 2.567 4 L HA 0.387 4.726 4.340 -0.000 0.000 0.238 4 L C 0.433 177.305 176.870 0.003 0.000 1.168 4 L CA -0.576 54.266 54.840 0.003 0.000 0.817 4 L CB 0.172 42.233 42.059 0.004 0.000 1.409 4 L HN 0.454 nan 8.230 nan 0.000 0.502 5 L N 1.660 122.885 121.223 0.003 0.000 2.456 5 L HA 0.212 4.552 4.340 -0.000 0.000 0.272 5 L C -1.851 175.021 176.870 0.003 0.000 1.189 5 L CA -1.609 53.232 54.840 0.002 0.000 0.846 5 L CB -0.111 41.949 42.059 0.002 0.000 1.111 5 L HN 0.474 nan 8.230 nan 0.000 0.475 6 P HA 0.123 nan 4.420 nan 0.000 0.275 6 P C -0.627 176.676 177.300 0.005 0.000 1.228 6 P CA -0.529 62.573 63.100 0.003 0.000 0.786 6 P CB 0.628 32.329 31.700 0.002 0.000 0.927 7 E N 0.970 121.174 120.200 0.007 0.000 2.383 7 E HA 0.087 4.437 4.350 -0.000 0.000 0.264 7 E C -0.448 176.158 176.600 0.010 0.000 1.050 7 E CA -0.281 56.125 56.400 0.010 0.000 0.896 7 E CB 0.413 30.121 29.700 0.014 0.000 0.982 7 E HN 0.345 nan 8.360 nan 0.000 0.424 8 T N 5.716 120.277 114.554 0.012 0.000 2.908 8 T HA 0.101 4.450 4.350 -0.000 0.000 0.301 8 T C -2.175 172.535 174.700 0.017 0.000 1.019 8 T CA -0.887 61.220 62.100 0.011 0.000 1.152 8 T CB 0.403 69.278 68.868 0.011 0.000 0.966 8 T HN 0.395 nan 8.240 nan 0.000 0.540 9 P HA 0.230 nan 4.420 nan 0.000 0.271 9 P C -0.267 177.048 177.300 0.026 0.000 1.218 9 P CA -0.410 62.699 63.100 0.015 0.000 0.780 9 P CB 0.559 32.264 31.700 0.008 0.000 0.901 10 S N 1.905 117.625 115.700 0.034 0.000 2.603 10 S HA 0.238 4.707 4.470 -0.000 0.000 0.268 10 S C -0.525 174.100 174.600 0.041 0.000 1.317 10 S CA -0.374 57.861 58.200 0.058 0.000 1.012 10 S CB -0.051 63.193 63.200 0.072 0.000 0.926 10 S HN 0.302 nan 8.310 nan 0.000 0.539 11 Q N 1.339 121.171 119.800 0.053 0.000 2.421 11 Q HA 0.270 4.610 4.340 -0.000 0.000 0.280 11 Q C -0.345 175.688 176.000 0.055 0.000 1.085 11 Q CA -0.634 55.191 55.803 0.037 0.000 0.807 11 Q CB 1.604 30.355 28.738 0.021 0.000 1.405 11 Q HN 0.786 nan 8.270 nan 0.000 0.419 12 T N -0.101 114.474 114.554 0.036 0.000 2.855 12 T HA 0.146 4.496 4.350 -0.000 0.000 0.322 12 T C 1.167 175.893 174.700 0.044 0.000 1.088 12 T CA 0.805 62.932 62.100 0.045 0.000 1.104 12 T CB 0.515 69.390 68.868 0.011 0.000 0.996 12 T HN 0.645 nan 8.240 nan 0.000 0.549 13 A N 2.932 125.790 122.820 0.062 0.000 2.066 13 A HA 0.476 4.796 4.320 -0.000 0.000 0.218 13 A C 1.480 179.036 177.584 -0.047 0.000 1.157 13 A CA 1.038 53.076 52.037 0.001 0.000 0.670 13 A CB -1.419 17.587 19.000 0.010 0.000 0.804 13 A HN 1.996 nan 8.150 nan 0.000 0.453 14 G N -1.367 107.406 108.800 -0.046 0.000 2.829 14 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.628 14 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.628 14 G C -1.368 173.423 174.900 -0.181 0.000 1.412 14 G CA -0.206 44.840 45.100 -0.089 0.000 0.864 14 G HN 0.153 nan 8.290 nan 0.000 0.544 15 P HA 0.013 nan 4.420 nan 0.000 0.223 15 P C 0.793 177.730 177.300 -0.604 0.000 1.151 15 P CA 1.515 64.305 63.100 -0.517 0.000 0.787 15 P CB -0.033 31.211 31.700 -0.760 0.000 0.788 16 Y N -1.656 118.601 120.300 -0.071 0.000 2.571 16 Y HA 0.174 4.723 4.550 -0.000 0.000 0.275 16 Y C 2.151 177.965 175.900 -0.142 0.000 1.179 16 Y CA -0.821 57.233 58.100 -0.077 0.000 1.242 16 Y CB -1.085 37.350 38.460 -0.041 0.000 1.126 16 Y HN -0.239 nan 8.280 nan 0.000 0.524 17 V N 0.338 120.151 119.914 -0.167 0.000 2.370 17 V HA -0.396 3.724 4.120 -0.000 0.000 0.252 17 V C 1.885 177.838 176.094 -0.236 0.000 1.068 17 V CA 2.507 64.648 62.300 -0.264 0.000 1.061 17 V CB -0.274 31.341 31.823 -0.347 0.000 0.656 17 V HN 0.610 nan 8.190 nan 0.000 0.455 18 H N 0.093 119.133 119.070 -0.050 0.000 2.422 18 H HA -0.126 4.430 4.556 0.000 0.000 0.298 18 H C 2.271 177.565 175.328 -0.057 0.000 1.098 18 H CA 1.874 57.901 56.048 -0.036 0.000 1.315 18 H CB -0.276 29.519 29.762 0.055 0.000 1.382 18 H HN 0.662 nan 8.280 nan 0.000 0.523 19 I N -0.988 119.632 120.570 0.082 0.000 2.614 19 I HA -0.026 4.144 4.170 -0.000 0.000 0.258 19 I C 2.175 178.270 176.117 -0.037 0.000 1.189 19 I CA 1.632 62.944 61.300 0.020 0.000 1.462 19 I CB -0.157 37.852 38.000 0.016 0.000 1.092 19 I HN 0.181 nan 8.210 nan 0.000 0.442 20 G N 1.418 110.174 108.800 -0.073 0.000 2.490 20 G HA2 0.181 4.141 3.960 -0.000 0.000 0.211 20 G HA3 0.181 4.141 3.960 -0.000 0.000 0.211 20 G C 1.490 176.299 174.900 -0.151 0.000 1.159 20 G CA 0.144 45.176 45.100 -0.114 0.000 0.819 20 G HN 0.387 nan 8.290 nan 0.000 0.539 21 L N -0.171 120.912 121.223 -0.234 0.000 2.817 21 L HA 0.483 4.823 4.340 -0.000 0.000 0.248 21 L C 0.949 177.773 176.870 -0.077 0.000 1.133 21 L CA 0.208 54.881 54.840 -0.279 0.000 0.935 21 L CB 0.918 42.487 42.059 -0.817 0.000 1.266 21 L HN 0.227 nan 8.230 nan 0.000 0.535 22 A N -0.241 122.551 122.820 -0.047 0.000 3.453 22 A HA 0.380 4.700 4.320 -0.000 0.000 0.262 22 A C 0.562 178.014 177.584 -0.219 0.000 1.026 22 A CA -0.336 51.632 52.037 -0.116 0.000 0.938 22 A CB 0.154 19.249 19.000 0.159 0.000 1.246 22 A HN 0.049 nan 8.150 nan 0.000 0.546 23 L N 0.405 121.500 121.223 -0.214 0.000 1.976 23 L HA -0.261 4.079 4.340 -0.000 0.000 0.223 23 L C 2.491 179.246 176.870 -0.191 0.000 1.081 23 L CA 2.693 57.435 54.840 -0.163 0.000 0.784 23 L CB -0.544 41.436 42.059 -0.131 0.000 0.896 23 L HN 0.797 nan 8.230 nan 0.000 0.438 24 E N -0.814 119.202 120.200 -0.307 0.000 2.049 24 E HA -0.301 4.049 4.350 -0.000 0.000 0.198 24 E C 2.168 178.636 176.600 -0.219 0.000 1.007 24 E CA 1.349 57.582 56.400 -0.277 0.000 0.809 24 E CB -0.169 29.285 29.700 -0.409 0.000 0.749 24 E HN 0.481 nan 8.360 nan 0.000 0.450 25 A N 0.814 123.447 122.820 -0.311 0.000 1.978 25 A HA -0.147 4.172 4.320 -0.000 0.000 0.220 25 A C 2.253 179.785 177.584 -0.088 0.000 1.170 25 A CA 1.874 53.814 52.037 -0.161 0.000 0.636 25 A CB -0.574 18.310 19.000 -0.192 0.000 0.810 25 A HN 0.404 nan 8.150 nan 0.000 0.448 26 A N -1.799 120.982 122.820 -0.064 0.000 2.123 26 A HA 0.398 4.718 4.320 -0.000 0.000 0.214 26 A C 1.788 179.386 177.584 0.023 0.000 1.152 26 A CA 1.235 53.297 52.037 0.043 0.000 0.728 26 A CB -0.892 18.160 19.000 0.086 0.000 0.814 26 A HN 1.972 nan 8.150 nan 0.000 0.464 27 G N -0.446 108.342 108.800 -0.020 0.000 2.248 27 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.263 27 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.263 27 G C -0.440 174.448 174.900 -0.019 0.000 1.082 27 G CA 0.200 45.291 45.100 -0.015 0.000 0.863 27 G HN 0.463 nan 8.290 nan 0.000 0.495 28 N N 0.307 118.985 118.700 -0.035 0.000 2.335 28 N HA 0.643 5.383 4.740 -0.000 0.000 0.304 28 N C -2.349 173.133 175.510 -0.047 0.000 1.135 28 N CA -1.680 51.349 53.050 -0.035 0.000 0.817 28 N CB 1.764 40.231 38.487 -0.034 0.000 1.294 28 N HN 0.007 nan 8.380 nan 0.000 0.497 29 P HA 0.006 nan 4.420 nan 0.000 0.265 29 P C -0.175 177.096 177.300 -0.048 0.000 1.187 29 P CA 0.136 63.213 63.100 -0.038 0.000 0.766 29 P CB 0.065 31.748 31.700 -0.029 0.000 0.820 30 T N 0.608 115.131 114.554 -0.051 0.000 2.948 30 T HA 0.604 4.954 4.350 -0.000 0.000 0.285 30 T C 0.359 175.040 174.700 -0.033 0.000 1.019 30 T CA -0.989 61.076 62.100 -0.058 0.000 1.013 30 T CB 1.526 70.348 68.868 -0.077 0.000 1.117 30 T HN 0.218 nan 8.240 nan 0.000 0.533 31 R N 0.125 120.609 120.500 -0.026 0.000 2.531 31 R HA 0.339 4.678 4.340 -0.000 0.000 0.260 31 R C 0.904 177.207 176.300 0.004 0.000 1.144 31 R CA -0.826 55.269 56.100 -0.009 0.000 1.171 31 R CB 0.230 30.528 30.300 -0.004 0.000 1.199 31 R HN 0.639 nan 8.270 nan 0.000 0.594 32 D N 0.921 121.328 120.400 0.013 0.000 2.116 32 D HA -0.138 4.502 4.640 -0.000 0.000 0.193 32 D C -0.062 176.262 176.300 0.040 0.000 0.998 32 D CA 1.725 55.738 54.000 0.023 0.000 0.836 32 D CB 0.268 41.082 40.800 0.023 0.000 0.951 32 D HN 0.341 nan 8.370 nan 0.000 0.449 33 Q N 0.560 120.390 119.800 0.051 0.000 2.327 33 Q HA 0.314 4.653 4.340 -0.000 0.000 0.270 33 Q C -0.701 175.356 176.000 0.095 0.000 1.022 33 Q CA -0.512 55.342 55.803 0.085 0.000 0.773 33 Q CB 2.370 31.167 28.738 0.099 0.000 1.251 33 Q HN 0.007 nan 8.270 nan 0.000 0.457 34 E N 2.333 122.606 120.200 0.122 0.000 2.277 34 E HA 0.467 4.817 4.350 -0.000 0.000 0.266 34 E C -0.547 176.199 176.600 0.244 0.000 0.901 34 E CA -0.840 55.640 56.400 0.133 0.000 0.782 34 E CB 2.351 32.091 29.700 0.066 0.000 1.228 34 E HN 0.537 nan 8.360 nan 0.000 0.424 35 I N 1.938 122.661 120.570 0.254 0.000 2.291 35 I HA 0.269 4.439 4.170 -0.000 0.000 0.290 35 I C 0.224 176.647 176.117 0.511 0.000 1.050 35 I CA -0.346 61.147 61.300 0.321 0.000 1.245 35 I CB 0.688 38.785 38.000 0.163 0.000 1.405 35 I HN 0.243 nan 8.210 nan 0.000 0.478 36 W N 5.863 127.257 121.300 0.156 0.000 3.583 36 W HA 0.199 4.858 4.660 -0.000 0.000 0.376 36 W C 0.576 177.150 176.519 0.093 0.000 1.282 36 W CA -0.603 56.811 57.345 0.116 0.000 0.959 36 W CB 1.384 30.911 29.460 0.112 0.000 1.968 36 W HN 0.515 nan 8.180 nan 0.000 0.640 37 N N 1.730 120.017 118.700 -0.688 0.000 2.313 37 N HA 0.012 4.752 4.740 -0.000 0.000 0.207 37 N C -0.358 175.105 175.510 -0.079 0.000 1.141 37 N CA 0.122 52.857 53.050 -0.525 0.000 0.830 37 N CB -0.077 37.936 38.487 -0.792 0.000 1.008 37 N HN 0.225 nan 8.380 nan 0.000 0.481 38 R N 0.415 120.936 120.500 0.036 0.000 2.402 38 R HA 0.313 4.653 4.340 -0.000 0.000 0.290 38 R C 0.181 176.517 176.300 0.061 0.000 1.321 38 R CA -0.422 55.749 56.100 0.118 0.000 1.283 38 R CB 0.239 30.606 30.300 0.111 0.000 1.111 38 R HN -0.024 nan 8.270 nan 0.000 0.578 39 L N 1.626 122.861 121.223 0.019 0.000 2.156 39 L HA 0.205 4.545 4.340 -0.000 0.000 0.208 39 L C 0.833 177.637 176.870 -0.109 0.000 1.095 39 L CA 1.304 56.072 54.840 -0.120 0.000 0.770 39 L CB -0.100 41.841 42.059 -0.197 0.000 0.914 39 L HN 0.511 nan 8.230 nan 0.000 0.439 40 A N -0.726 122.145 122.820 0.084 0.000 2.342 40 A HA 0.526 4.846 4.320 -0.000 0.000 0.323 40 A C -0.183 177.509 177.584 0.181 0.000 1.125 40 A CA -0.647 51.501 52.037 0.186 0.000 0.785 40 A CB 0.651 19.750 19.000 0.164 0.000 1.221 40 A HN 0.031 nan 8.150 nan 0.000 0.463 41 K N 2.379 122.887 120.400 0.179 0.000 2.154 41 K HA 0.298 4.618 4.320 -0.000 0.000 0.264 41 K C -1.791 174.955 176.600 0.242 0.000 1.008 41 K CA -1.742 54.636 56.287 0.151 0.000 0.937 41 K CB 0.944 33.505 32.500 0.102 0.000 1.002 41 K HN 0.324 nan 8.250 nan 0.000 0.469 42 P HA -0.220 nan 4.420 nan 0.000 0.220 42 P C 0.283 177.571 177.300 -0.019 0.000 1.144 42 P CA 1.353 64.467 63.100 0.023 0.000 0.800 42 P CB 0.086 31.766 31.700 -0.033 0.000 0.772 43 D N -1.388 119.056 120.400 0.072 0.000 2.336 43 D HA 0.098 4.738 4.640 -0.000 0.000 0.228 43 D C 0.080 176.453 176.300 0.122 0.000 1.120 43 D CA -0.325 53.710 54.000 0.058 0.000 0.839 43 D CB 0.025 40.847 40.800 0.036 0.000 0.932 43 D HN -0.014 nan 8.370 nan 0.000 0.509 44 A N 1.791 124.763 122.820 0.253 0.000 2.310 44 A HA 0.525 4.845 4.320 -0.000 0.000 0.299 44 A C -2.386 175.318 177.584 0.199 0.000 1.147 44 A CA -1.319 50.830 52.037 0.186 0.000 0.818 44 A CB 0.558 19.656 19.000 0.163 0.000 1.096 44 A HN 0.096 nan 8.150 nan 0.000 0.495 45 P HA 0.464 nan 4.420 nan 0.000 0.271 45 P C 0.474 177.712 177.300 -0.104 0.000 1.218 45 P CA 1.086 64.176 63.100 -0.017 0.000 0.780 45 P CB 0.806 32.464 31.700 -0.072 0.000 0.901 46 G N 0.943 109.704 108.800 -0.065 0.000 2.408 46 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.682 46 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.682 46 G C -1.346 173.546 174.900 -0.012 0.000 1.303 46 G CA -0.772 44.254 45.100 -0.125 0.000 0.966 46 G HN 0.687 nan 8.290 nan 0.000 0.560 47 E N 0.401 120.566 120.200 -0.058 0.000 2.052 47 E HA 0.333 4.683 4.350 -0.000 0.000 0.283 47 E C 0.236 176.854 176.600 0.031 0.000 1.071 47 E CA -0.604 55.807 56.400 0.019 0.000 0.851 47 E CB -0.033 29.653 29.700 -0.022 0.000 1.066 47 E HN 0.507 nan 8.360 nan 0.000 0.396 48 H N 5.385 124.452 119.070 -0.004 0.000 3.004 48 H HA 0.124 4.680 4.556 -0.000 0.000 0.316 48 H C 0.416 175.780 175.328 0.060 0.000 1.014 48 H CA 0.434 56.505 56.048 0.038 0.000 1.454 48 H CB 0.394 30.186 29.762 0.050 0.000 1.472 48 H HN 0.511 nan 8.280 nan 0.000 0.571 49 I N 0.939 121.597 120.570 0.146 0.000 2.969 49 I HA 0.429 4.599 4.170 -0.000 0.000 0.307 49 I C -1.468 174.741 176.117 0.153 0.000 1.149 49 I CA -1.381 60.019 61.300 0.167 0.000 1.008 49 I CB 2.434 40.584 38.000 0.250 0.000 1.232 49 I HN 0.269 nan 8.210 nan 0.000 0.435 50 L N 4.737 126.034 121.223 0.123 0.000 2.322 50 L HA 0.664 5.004 4.340 -0.000 0.000 0.281 50 L C -1.537 175.377 176.870 0.073 0.000 1.014 50 L CA -0.272 54.577 54.840 0.015 0.000 0.815 50 L CB 1.585 43.635 42.059 -0.015 0.000 1.247 50 L HN 0.632 nan 8.230 nan 0.000 0.421 51 L N 6.371 127.618 121.223 0.040 0.000 2.329 51 L HA 0.664 5.004 4.340 -0.000 0.000 0.279 51 L C -0.865 175.917 176.870 -0.146 0.000 1.014 51 L CA -0.898 54.006 54.840 0.107 0.000 0.814 51 L CB 1.808 44.034 42.059 0.278 0.000 1.257 51 L HN 0.583 nan 8.230 nan 0.000 0.424 52 L N 0.621 121.632 121.223 -0.354 0.000 2.465 52 L HA 1.054 5.394 4.340 -0.000 0.000 0.257 52 L C -0.742 175.519 176.870 -1.015 0.000 0.988 52 L CA -0.294 54.074 54.840 -0.787 0.000 0.827 52 L CB 1.419 43.233 42.059 -0.409 0.000 1.397 52 L HN 0.652 nan 8.230 nan 0.000 0.410 53 G N 1.001 108.921 108.800 -1.466 0.000 2.523 53 G HA2 0.519 4.479 3.960 -0.000 0.000 0.291 53 G HA3 0.519 4.479 3.960 -0.000 0.000 0.291 53 G C -2.083 172.433 174.900 -0.640 0.000 1.450 53 G CA -0.540 44.057 45.100 -0.840 0.000 0.790 53 G HN 0.760 nan 8.290 nan 0.000 0.496 54 Q N -1.160 118.539 119.800 -0.169 0.000 2.433 54 Q HA 0.708 5.048 4.340 -0.000 0.000 0.279 54 Q C -1.093 174.892 176.000 -0.026 0.000 1.105 54 Q CA -0.983 54.748 55.803 -0.120 0.000 0.815 54 Q CB 3.250 31.854 28.738 -0.223 0.000 1.403 54 Q HN 0.404 nan 8.270 nan 0.000 0.435 55 V N 1.725 121.554 119.914 -0.143 0.000 2.540 55 V HA 0.469 4.589 4.120 -0.000 0.000 0.302 55 V C -1.403 174.532 176.094 -0.264 0.000 1.035 55 V CA -0.772 61.499 62.300 -0.048 0.000 0.873 55 V CB 0.961 32.823 31.823 0.064 0.000 0.992 55 V HN 0.626 nan 8.190 nan 0.000 0.428 56 Y N 2.090 122.411 120.300 0.036 0.000 2.446 56 Y HA 0.573 5.123 4.550 -0.000 0.000 0.345 56 Y C 0.271 176.186 175.900 0.025 0.000 0.984 56 Y CA -1.114 57.000 58.100 0.023 0.000 1.058 56 Y CB 1.584 40.041 38.460 -0.006 0.000 1.220 56 Y HN 0.833 nan 8.280 nan 0.000 0.455 57 D N -0.071 120.434 120.400 0.174 0.000 2.451 57 D HA 0.209 4.849 4.640 -0.000 0.000 0.259 57 D C 1.393 177.747 176.300 0.089 0.000 1.201 57 D CA -0.487 53.579 54.000 0.110 0.000 1.028 57 D CB 0.596 41.454 40.800 0.097 0.000 1.095 57 D HN 0.664 nan 8.370 nan 0.000 0.539 58 G N -0.824 108.009 108.800 0.055 0.000 2.498 58 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 58 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 58 G C 0.991 175.884 174.900 -0.012 0.000 1.119 58 G CA 0.206 45.320 45.100 0.024 0.000 0.766 58 G HN 0.476 nan 8.290 nan 0.000 0.552 59 N N 0.315 119.000 118.700 -0.026 0.000 2.353 59 N HA 0.089 4.829 4.740 -0.000 0.000 0.185 59 N C 1.667 176.954 175.510 -0.372 0.000 1.098 59 N CA 0.875 53.835 53.050 -0.149 0.000 0.872 59 N CB 0.444 38.904 38.487 -0.044 0.000 0.970 59 N HN 0.377 nan 8.380 nan 0.000 0.467 60 G N 0.663 109.349 108.800 -0.190 0.000 2.132 60 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.234 60 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.234 60 G C -0.463 174.455 174.900 0.029 0.000 0.989 60 G CA -0.094 44.936 45.100 -0.117 0.000 0.676 60 G HN 0.528 nan 8.290 nan 0.000 0.522 61 H N -0.623 118.567 119.070 0.199 0.000 2.467 61 H HA 0.615 5.171 4.556 -0.000 0.000 0.331 61 H C 1.021 176.397 175.328 0.079 0.000 1.120 61 H CA -1.028 55.106 56.048 0.144 0.000 1.270 61 H CB 1.221 31.029 29.762 0.077 0.000 1.466 61 H HN 0.164 nan 8.280 nan 0.000 0.504 62 L N 2.472 123.744 121.223 0.082 0.000 2.483 62 L HA 0.035 4.375 4.340 -0.000 0.000 0.276 62 L C -0.253 176.555 176.870 -0.103 0.000 1.213 62 L CA -0.215 54.517 54.840 -0.180 0.000 0.843 62 L CB 0.509 42.459 42.059 -0.182 0.000 1.107 62 L HN 0.400 nan 8.230 nan 0.000 0.487 63 V N 4.366 124.192 119.914 -0.147 0.000 2.294 63 V HA 0.238 4.358 4.120 -0.000 0.000 0.272 63 V C 0.668 176.674 176.094 -0.145 0.000 1.027 63 V CA -0.358 61.877 62.300 -0.108 0.000 0.823 63 V CB 0.936 32.729 31.823 -0.050 0.000 1.030 63 V HN 0.696 nan 8.190 nan 0.000 0.457 64 R N 2.307 122.643 120.500 -0.273 0.000 2.515 64 R HA 0.191 4.531 4.340 -0.000 0.000 0.294 64 R C -0.098 176.000 176.300 -0.337 0.000 1.021 64 R CA 0.080 55.946 56.100 -0.391 0.000 1.081 64 R CB 0.130 29.958 30.300 -0.786 0.000 1.263 64 R HN 0.856 nan 8.270 nan 0.000 0.557 65 D N -1.450 118.869 120.400 -0.134 0.000 2.651 65 D HA -0.021 4.619 4.640 -0.000 0.000 0.280 65 D C -0.061 176.284 176.300 0.074 0.000 1.496 65 D CA -0.411 53.594 54.000 0.008 0.000 0.792 65 D CB -0.046 40.697 40.800 -0.095 0.000 1.144 65 D HN -0.022 nan 8.370 nan 0.000 0.470 66 S N -0.313 115.479 115.700 0.152 0.000 2.617 66 S HA 0.634 5.104 4.470 -0.000 0.000 0.269 66 S C -0.393 174.443 174.600 0.392 0.000 1.292 66 S CA -0.820 57.493 58.200 0.190 0.000 1.010 66 S CB 1.145 64.409 63.200 0.108 0.000 0.944 66 S HN 0.208 nan 8.310 nan 0.000 0.536 67 F N 1.334 121.393 119.950 0.182 0.000 2.529 67 F HA 0.731 5.258 4.527 -0.000 0.000 0.320 67 F C -1.941 173.959 175.800 0.167 0.000 1.118 67 F CA -1.358 56.770 58.000 0.213 0.000 0.915 67 F CB 1.169 40.266 39.000 0.160 0.000 1.161 67 F HN 0.519 nan 8.300 nan 0.000 0.445 68 L N 4.937 125.716 121.223 -0.739 0.000 2.381 68 L HA 0.541 4.881 4.340 -0.000 0.000 0.268 68 L C -0.905 175.487 176.870 -0.796 0.000 0.997 68 L CA -0.601 53.864 54.840 -0.626 0.000 0.818 68 L CB 2.210 43.895 42.059 -0.623 0.000 1.310 68 L HN 0.541 nan 8.230 nan 0.000 0.416 69 E N 1.802 121.737 120.200 -0.442 0.000 2.187 69 E HA 0.692 5.042 4.350 -0.000 0.000 0.268 69 E C -1.128 175.331 176.600 -0.234 0.000 0.896 69 E CA -0.843 55.336 56.400 -0.370 0.000 0.766 69 E CB 2.960 32.621 29.700 -0.065 0.000 1.142 69 E HN 0.429 nan 8.360 nan 0.000 0.408 70 V N -0.024 119.678 119.914 -0.353 0.000 2.864 70 V HA 0.666 4.786 4.120 -0.000 0.000 0.314 70 V C -1.147 175.034 176.094 0.146 0.000 1.073 70 V CA -0.810 61.428 62.300 -0.103 0.000 0.956 70 V CB 2.158 33.875 31.823 -0.175 0.000 1.023 70 V HN 0.836 nan 8.190 nan 0.000 0.435 71 W N 5.435 126.778 121.300 0.071 0.000 3.042 71 W HA 0.677 5.337 4.660 0.000 0.000 0.337 71 W C -1.484 175.182 176.519 0.244 0.000 1.086 71 W CA -0.475 57.005 57.345 0.226 0.000 1.236 71 W CB 2.126 31.747 29.460 0.269 0.000 1.381 71 W HN 1.036 nan 8.180 nan 0.000 0.472 72 Q N 3.679 123.447 119.800 -0.054 0.000 2.482 72 Q HA 0.767 5.107 4.340 -0.000 0.000 0.286 72 Q C -1.422 174.274 176.000 -0.507 0.000 1.007 72 Q CA -0.979 54.714 55.803 -0.184 0.000 0.801 72 Q CB 1.970 30.654 28.738 -0.089 0.000 1.455 72 Q HN 0.386 nan 8.270 nan 0.000 0.398 73 A N 1.200 123.497 122.820 -0.872 0.000 2.313 73 A HA 0.463 4.783 4.320 -0.000 0.000 0.261 73 A C -0.282 177.023 177.584 -0.465 0.000 1.090 73 A CA 0.064 51.507 52.037 -0.991 0.000 0.807 73 A CB 0.063 18.454 19.000 -1.016 0.000 1.055 73 A HN 0.876 nan 8.150 nan 0.000 0.492 74 D N 0.172 120.301 120.400 -0.452 0.000 2.376 74 D HA 0.377 5.017 4.640 -0.000 0.000 0.268 74 D C 1.156 177.108 176.300 -0.580 0.000 1.252 74 D CA 0.238 53.767 54.000 -0.784 0.000 1.041 74 D CB 0.009 40.359 40.800 -0.750 0.000 1.109 74 D HN 0.440 nan 8.370 nan 0.000 0.552 75 A N -0.671 121.804 122.820 -0.575 0.000 2.015 75 A HA -0.165 4.154 4.320 -0.000 0.000 0.219 75 A C 1.693 179.108 177.584 -0.282 0.000 1.163 75 A CA 1.058 52.867 52.037 -0.381 0.000 0.646 75 A CB -0.746 18.051 19.000 -0.338 0.000 0.806 75 A HN 0.505 nan 8.150 nan 0.000 0.448 76 N N -0.719 117.822 118.700 -0.265 0.000 2.467 76 N HA 0.112 4.852 4.740 -0.000 0.000 0.184 76 N C 1.087 176.480 175.510 -0.195 0.000 1.106 76 N CA 1.064 53.998 53.050 -0.193 0.000 0.892 76 N CB 0.224 38.620 38.487 -0.151 0.000 0.969 76 N HN 0.646 nan 8.380 nan 0.000 0.454 77 G N 0.680 109.322 108.800 -0.262 0.000 2.132 77 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.228 77 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.228 77 G C -0.246 174.478 174.900 -0.293 0.000 1.000 77 G CA -0.244 44.690 45.100 -0.277 0.000 0.693 77 G HN 0.377 nan 8.290 nan 0.000 0.515 78 E N -0.560 119.459 120.200 -0.300 0.000 2.183 78 E HA 0.540 4.890 4.350 -0.000 0.000 0.271 78 E C -0.728 175.687 176.600 -0.308 0.000 0.919 78 E CA -0.971 55.294 56.400 -0.225 0.000 0.781 78 E CB 0.948 30.584 29.700 -0.107 0.000 1.140 78 E HN 0.220 nan 8.360 nan 0.000 0.402 79 Y N 2.246 122.480 120.300 -0.109 0.000 2.365 79 Y HA 0.075 4.625 4.550 0.000 0.000 0.340 79 Y C 0.204 176.077 175.900 -0.045 0.000 1.016 79 Y CA -0.310 57.678 58.100 -0.187 0.000 1.196 79 Y CB 0.857 39.219 38.460 -0.163 0.000 1.167 79 Y HN 0.224 nan 8.280 nan 0.000 0.509 80 Q N 4.122 123.984 119.800 0.103 0.000 2.509 80 Q HA 0.084 4.424 4.340 -0.000 0.000 0.230 80 Q C 0.264 176.433 176.000 0.282 0.000 1.089 80 Q CA -0.237 55.669 55.803 0.173 0.000 0.901 80 Q CB 0.839 29.685 28.738 0.180 0.000 1.208 80 Q HN 0.809 nan 8.270 nan 0.000 0.529 81 D N 0.277 120.889 120.400 0.355 0.000 2.323 81 D HA -0.044 4.596 4.640 -0.000 0.000 0.209 81 D C 0.245 176.713 176.300 0.279 0.000 0.973 81 D CA 0.017 54.282 54.000 0.442 0.000 0.874 81 D CB 0.298 41.344 40.800 0.410 0.000 0.930 81 D HN 0.270 nan 8.370 nan 0.000 0.521 82 A N 0.797 123.737 122.820 0.199 0.000 2.671 82 A HA 0.187 4.507 4.320 -0.000 0.000 0.306 82 A C -0.793 176.886 177.584 0.157 0.000 1.473 82 A CA -0.539 51.589 52.037 0.150 0.000 1.155 82 A CB -1.114 17.947 19.000 0.101 0.000 1.123 82 A HN 0.269 nan 8.150 nan 0.000 0.545 83 Y N 3.485 123.838 120.300 0.088 0.000 2.569 83 Y HA 0.260 4.810 4.550 0.000 0.000 0.332 83 Y C 0.243 176.185 175.900 0.070 0.000 1.120 83 Y CA 0.897 59.050 58.100 0.090 0.000 1.416 83 Y CB 0.288 38.802 38.460 0.089 0.000 1.210 83 Y HN 0.706 nan 8.280 nan 0.000 0.528 84 N N 5.664 124.152 118.700 -0.353 0.000 2.406 84 N HA 0.137 4.877 4.740 -0.000 0.000 0.283 84 N C -0.226 175.113 175.510 -0.284 0.000 1.074 84 N CA -0.493 52.456 53.050 -0.170 0.000 0.916 84 N CB 1.270 39.724 38.487 -0.055 0.000 1.639 84 N HN 0.806 nan 8.380 nan 0.000 0.485 85 L N 1.670 122.818 121.223 -0.126 0.000 2.456 85 L HA 0.011 4.351 4.340 -0.000 0.000 0.224 85 L C 1.582 178.425 176.870 -0.046 0.000 1.148 85 L CA 0.876 55.673 54.840 -0.072 0.000 0.825 85 L CB 0.028 42.113 42.059 0.044 0.000 0.937 85 L HN 0.601 nan 8.230 nan 0.000 0.450 86 E N -0.185 119.991 120.200 -0.040 0.000 2.216 86 E HA -0.040 4.310 4.350 -0.000 0.000 0.192 86 E C 0.354 176.942 176.600 -0.019 0.000 0.988 86 E CA -0.093 56.298 56.400 -0.015 0.000 0.834 86 E CB 0.296 29.994 29.700 -0.003 0.000 0.772 86 E HN 0.433 nan 8.360 nan 0.000 0.479 87 N N 0.139 118.809 118.700 -0.050 0.000 2.441 87 N HA -0.019 4.721 4.740 -0.000 0.000 0.251 87 N C 0.381 175.890 175.510 -0.002 0.000 1.242 87 N CA 0.344 53.376 53.050 -0.030 0.000 0.898 87 N CB 1.062 39.509 38.487 -0.067 0.000 1.100 87 N HN 0.045 nan 8.380 nan 0.000 0.443 88 A N 1.213 124.063 122.820 0.050 0.000 2.014 88 A HA 0.011 4.331 4.320 -0.000 0.000 0.218 88 A C 0.282 177.966 177.584 0.166 0.000 1.163 88 A CA 0.960 53.053 52.037 0.094 0.000 0.652 88 A CB -0.177 18.884 19.000 0.101 0.000 0.808 88 A HN 0.567 nan 8.150 nan 0.000 0.449 89 F N 0.157 120.086 119.950 -0.035 0.000 2.573 89 F HA 0.485 5.012 4.527 -0.000 0.000 0.316 89 F C -1.462 174.307 175.800 -0.052 0.000 1.148 89 F CA -1.364 56.607 58.000 -0.048 0.000 0.940 89 F CB 1.413 40.372 39.000 -0.069 0.000 1.214 89 F HN -0.042 nan 8.300 nan 0.000 0.448 90 N N 3.529 121.694 118.700 -0.891 0.000 2.321 90 N HA 0.192 4.932 4.740 -0.000 0.000 0.299 90 N C 0.015 174.989 175.510 -0.894 0.000 1.048 90 N CA -0.365 52.316 53.050 -0.615 0.000 0.836 90 N CB 2.174 40.422 38.487 -0.398 0.000 1.269 90 N HN 0.570 nan 8.380 nan 0.000 0.486 91 S N 0.783 116.283 115.700 -0.333 0.000 2.481 91 S HA 0.046 4.516 4.470 -0.000 0.000 0.231 91 S C 0.174 174.905 174.600 0.218 0.000 0.996 91 S CA 0.631 58.720 58.200 -0.185 0.000 0.942 91 S CB -0.095 62.916 63.200 -0.313 0.000 0.768 91 S HN 0.514 nan 8.310 nan 0.000 0.520 92 F N 0.224 120.345 119.950 0.287 0.000 2.538 92 F HA 0.696 5.223 4.527 -0.000 0.000 0.325 92 F C 0.236 176.180 175.800 0.239 0.000 1.066 92 F CA -0.306 57.930 58.000 0.392 0.000 0.946 92 F CB 1.546 40.819 39.000 0.455 0.000 1.199 92 F HN -0.000 nan 8.300 nan 0.000 0.473 93 G N 3.755 112.187 108.800 -0.615 0.000 2.608 93 G HA2 0.624 4.584 3.960 -0.000 0.000 0.291 93 G HA3 0.624 4.584 3.960 -0.000 0.000 0.291 93 G C -2.060 172.372 174.900 -0.780 0.000 1.425 93 G CA -1.129 43.689 45.100 -0.469 0.000 0.787 93 G HN 0.642 nan 8.290 nan 0.000 0.484 94 R N -0.672 119.534 120.500 -0.490 0.000 2.771 94 R HA 0.831 5.171 4.340 -0.000 0.000 0.274 94 R C -1.187 174.646 176.300 -0.779 0.000 0.987 94 R CA -0.734 55.071 56.100 -0.491 0.000 0.908 94 R CB 2.180 32.491 30.300 0.017 0.000 1.213 94 R HN 0.652 nan 8.270 nan 0.000 0.468 95 T N -0.588 113.531 114.554 -0.726 0.000 2.731 95 T HA 0.836 5.186 4.350 -0.000 0.000 0.300 95 T C -1.786 172.795 174.700 -0.198 0.000 1.283 95 T CA -0.223 61.448 62.100 -0.715 0.000 1.005 95 T CB 1.996 70.585 68.868 -0.464 0.000 1.420 95 T HN 0.779 nan 8.240 nan 0.000 0.503 96 A N 0.749 123.615 122.820 0.076 0.000 2.566 96 A HA 0.775 5.095 4.320 -0.000 0.000 0.290 96 A C -0.546 177.187 177.584 0.249 0.000 1.071 96 A CA -0.225 51.959 52.037 0.246 0.000 0.658 96 A CB 1.031 20.248 19.000 0.361 0.000 1.285 96 A HN 1.252 nan 8.150 nan 0.000 0.427 97 T N -1.181 113.514 114.554 0.235 0.000 2.885 97 T HA 0.876 5.226 4.350 -0.000 0.000 0.285 97 T C -0.092 174.681 174.700 0.121 0.000 1.019 97 T CA 0.208 62.412 62.100 0.174 0.000 1.010 97 T CB 1.564 70.523 68.868 0.152 0.000 1.022 97 T HN 2.243 nan 8.240 nan 0.000 0.466 98 T N -0.586 114.001 114.554 0.056 0.000 2.787 98 T HA 0.521 4.871 4.350 -0.000 0.000 0.297 98 T C 0.195 174.897 174.700 0.003 0.000 1.221 98 T CA -0.902 61.228 62.100 0.050 0.000 1.006 98 T CB 0.649 69.565 68.868 0.081 0.000 1.328 98 T HN 0.315 nan 8.240 nan 0.000 0.509 99 F N 0.915 120.923 119.950 0.096 0.000 2.250 99 F HA 0.023 4.550 4.527 -0.000 0.000 0.301 99 F C 2.067 177.901 175.800 0.056 0.000 1.077 99 F CA 1.310 59.351 58.000 0.068 0.000 1.348 99 F CB -0.329 38.708 39.000 0.062 0.000 1.040 99 F HN 0.550 nan 8.300 nan 0.000 0.509 100 D N -0.269 120.256 120.400 0.209 0.000 2.137 100 D HA 0.106 4.746 4.640 -0.000 0.000 0.202 100 D C 0.716 177.074 176.300 0.097 0.000 0.970 100 D CA 1.147 55.229 54.000 0.136 0.000 0.837 100 D CB -0.072 40.796 40.800 0.114 0.000 0.981 100 D HN 0.115 nan 8.370 nan 0.000 0.475 101 A N -0.282 122.588 122.820 0.084 0.000 2.457 101 A HA 0.575 4.895 4.320 -0.000 0.000 0.283 101 A C 0.965 178.575 177.584 0.043 0.000 1.166 101 A CA -0.314 51.761 52.037 0.064 0.000 0.740 101 A CB 1.444 20.494 19.000 0.085 0.000 1.181 101 A HN 0.061 nan 8.150 nan 0.000 0.446 102 G N 0.793 109.599 108.800 0.010 0.000 2.776 102 G HA2 0.202 4.162 3.960 -0.000 0.000 0.209 102 G HA3 0.202 4.162 3.960 -0.000 0.000 0.209 102 G C 0.384 175.264 174.900 -0.032 0.000 1.145 102 G CA 0.692 45.775 45.100 -0.029 0.000 0.791 102 G HN 0.692 nan 8.290 nan 0.000 0.530 103 E N 0.474 120.662 120.200 -0.019 0.000 2.234 103 E HA 0.394 4.744 4.350 -0.000 0.000 0.266 103 E C -0.160 176.428 176.600 -0.019 0.000 0.877 103 E CA -1.332 55.010 56.400 -0.096 0.000 0.758 103 E CB 1.195 30.811 29.700 -0.140 0.000 1.170 103 E HN 0.292 nan 8.360 nan 0.000 0.415 104 W N 2.892 124.188 121.300 -0.008 0.000 2.332 104 W HA 0.634 5.294 4.660 0.000 0.000 0.351 104 W C -0.754 175.743 176.519 -0.036 0.000 1.195 104 W CA -0.704 56.629 57.345 -0.020 0.000 1.334 104 W CB 0.565 30.002 29.460 -0.038 0.000 1.206 104 W HN 0.532 nan 8.180 nan 0.000 0.637 105 T N -0.326 114.392 114.554 0.273 0.000 2.923 105 T HA 0.686 5.036 4.350 -0.000 0.000 0.311 105 T C -1.735 173.020 174.700 0.092 0.000 1.183 105 T CA -0.843 61.298 62.100 0.069 0.000 1.020 105 T CB 2.202 71.041 68.868 -0.047 0.000 1.165 105 T HN 0.540 nan 8.240 nan 0.000 0.482 106 L N 1.848 123.054 121.223 -0.029 0.000 2.455 106 L HA 0.542 4.882 4.340 -0.000 0.000 0.264 106 L C -1.186 175.537 176.870 -0.245 0.000 0.968 106 L CA -0.553 54.249 54.840 -0.063 0.000 0.827 106 L CB 2.038 44.161 42.059 0.107 0.000 1.317 106 L HN 0.844 nan 8.230 nan 0.000 0.407 107 H N 3.034 122.138 119.070 0.056 0.000 2.595 107 H HA 0.542 5.098 4.556 -0.000 0.000 0.313 107 H C -0.613 174.759 175.328 0.074 0.000 1.023 107 H CA -0.277 55.819 56.048 0.081 0.000 1.218 107 H CB 1.921 31.734 29.762 0.085 0.000 1.403 107 H HN 0.600 nan 8.280 nan 0.000 0.477 108 T N 1.563 116.210 114.554 0.155 0.000 2.626 108 T HA 0.427 4.777 4.350 -0.000 0.000 0.299 108 T C -1.087 173.624 174.700 0.018 0.000 1.181 108 T CA -0.484 61.691 62.100 0.126 0.000 1.053 108 T CB 1.223 70.169 68.868 0.130 0.000 1.566 108 T HN 0.365 nan 8.240 nan 0.000 0.486 109 V N 0.772 120.676 119.914 -0.016 0.000 2.715 109 V HA 0.784 4.904 4.120 -0.000 0.000 0.310 109 V C -0.335 175.660 176.094 -0.165 0.000 1.054 109 V CA -1.004 61.176 62.300 -0.199 0.000 0.928 109 V CB 1.452 33.029 31.823 -0.409 0.000 1.007 109 V HN 0.960 nan 8.190 nan 0.000 0.437 110 K N 5.671 125.935 120.400 -0.227 0.000 2.416 110 K HA 0.359 4.679 4.320 -0.000 0.000 0.283 110 K C -2.233 174.167 176.600 -0.334 0.000 1.037 110 K CA -1.206 54.867 56.287 -0.356 0.000 0.995 110 K CB 0.602 32.830 32.500 -0.453 0.000 0.938 110 K HN 0.730 nan 8.250 nan 0.000 0.475 111 P HA 0.074 nan 4.420 nan 0.000 0.272 111 P C -0.198 176.922 177.300 -0.300 0.000 1.223 111 P CA -0.359 62.555 63.100 -0.311 0.000 0.784 111 P CB 1.009 32.534 31.700 -0.291 0.000 0.923 112 G N 0.821 109.437 108.800 -0.306 0.000 2.547 112 G HA2 0.379 4.339 3.960 -0.000 0.000 0.291 112 G HA3 0.379 4.339 3.960 -0.000 0.000 0.291 112 G C -0.471 174.306 174.900 -0.205 0.000 1.211 112 G CA -0.636 44.324 45.100 -0.234 0.000 0.950 112 G HN 0.358 nan 8.290 nan 0.000 0.504 113 V N 0.164 120.001 119.914 -0.129 0.000 2.637 113 V HA 0.324 4.444 4.120 -0.000 0.000 0.296 113 V C 0.680 176.732 176.094 -0.069 0.000 1.046 113 V CA -0.142 62.118 62.300 -0.067 0.000 1.066 113 V CB 0.851 32.656 31.823 -0.031 0.000 0.968 113 V HN 0.691 nan 8.190 nan 0.000 0.483 114 V N 2.640 122.544 119.914 -0.017 0.000 2.769 114 V HA 0.714 4.833 4.120 -0.000 0.000 0.312 114 V C -0.368 175.761 176.094 0.059 0.000 1.061 114 V CA -1.130 61.180 62.300 0.016 0.000 0.931 114 V CB 2.164 34.017 31.823 0.049 0.000 1.010 114 V HN 0.706 nan 8.190 nan 0.000 0.433 115 N N 3.120 121.849 118.700 0.047 0.000 2.509 115 N HA 0.378 5.118 4.740 -0.000 0.000 0.287 115 N C -0.161 175.375 175.510 0.043 0.000 1.121 115 N CA -0.348 52.725 53.050 0.039 0.000 0.977 115 N CB 1.161 39.662 38.487 0.024 0.000 1.167 115 N HN 1.046 nan 8.380 nan 0.000 0.476 116 N N -0.056 118.660 118.700 0.027 0.000 2.327 116 N HA 0.144 4.884 4.740 -0.000 0.000 0.257 116 N C 0.845 176.359 175.510 0.007 0.000 1.281 116 N CA -0.196 52.859 53.050 0.008 0.000 0.942 116 N CB -0.085 38.394 38.487 -0.013 0.000 1.199 116 N HN 0.425 nan 8.380 nan 0.000 0.532 117 A N -0.561 122.257 122.820 -0.004 0.000 1.986 117 A HA -0.041 4.279 4.320 -0.000 0.000 0.220 117 A C 1.963 179.548 177.584 0.002 0.000 1.171 117 A CA 2.227 54.263 52.037 -0.001 0.000 0.640 117 A CB -1.392 17.604 19.000 -0.007 0.000 0.811 117 A HN 0.914 nan 8.150 nan 0.000 0.451 118 A N -2.127 120.693 122.820 0.000 0.000 2.251 118 A HA 0.433 4.753 4.320 -0.000 0.000 0.209 118 A C 1.726 179.312 177.584 0.004 0.000 1.187 118 A CA 1.094 53.133 52.037 0.002 0.000 0.823 118 A CB -0.883 18.117 19.000 -0.000 0.000 0.846 118 A HN 1.905 nan 8.150 nan 0.000 0.486 119 G N -1.523 107.281 108.800 0.007 0.000 2.157 119 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.248 119 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.248 119 G C 0.131 175.036 174.900 0.008 0.000 0.979 119 G CA 0.142 45.246 45.100 0.008 0.000 0.650 119 G HN 0.849 nan 8.290 nan 0.000 0.529 120 V N 2.335 122.254 119.914 0.008 0.000 2.465 120 V HA 0.506 4.626 4.120 -0.000 0.000 0.279 120 V C -1.457 174.648 176.094 0.017 0.000 1.045 120 V CA -1.681 60.625 62.300 0.009 0.000 0.938 120 V CB 1.501 33.327 31.823 0.004 0.000 0.986 120 V HN 0.186 nan 8.190 nan 0.000 0.467 121 P HA 0.278 nan 4.420 nan 0.000 0.276 121 P C -0.671 176.660 177.300 0.052 0.000 1.230 121 P CA -0.197 62.923 63.100 0.034 0.000 0.776 121 P CB 0.690 32.405 31.700 0.025 0.000 0.888 122 M N 1.893 121.545 119.600 0.086 0.000 2.367 122 M HA 0.482 4.962 4.480 -0.000 0.000 0.339 122 M C 0.711 177.136 176.300 0.209 0.000 1.177 122 M CA -0.786 54.597 55.300 0.138 0.000 1.068 122 M CB 1.720 34.409 32.600 0.148 0.000 1.602 122 M HN 0.344 nan 8.290 nan 0.000 0.457 123 A N 3.458 126.450 122.820 0.286 0.000 2.448 123 A HA 0.398 4.718 4.320 -0.000 0.000 0.239 123 A C -2.415 175.385 177.584 0.360 0.000 1.080 123 A CA -1.050 51.175 52.037 0.314 0.000 0.779 123 A CB -0.846 18.363 19.000 0.348 0.000 1.026 123 A HN 0.453 nan 8.150 nan 0.000 0.499 124 P HA 0.129 nan 4.420 nan 0.000 0.264 124 P C -0.558 176.819 177.300 0.128 0.000 1.183 124 P CA 1.011 64.173 63.100 0.103 0.000 0.763 124 P CB 0.216 31.940 31.700 0.040 0.000 0.807 125 H N 1.402 120.397 119.070 -0.125 0.000 3.042 125 H HA 0.527 5.083 4.556 -0.000 0.000 0.346 125 H C -1.478 173.712 175.328 -0.230 0.000 1.294 125 H CA -0.996 54.797 56.048 -0.425 0.000 1.141 125 H CB 0.746 29.951 29.762 -0.929 0.000 1.872 125 H HN 0.174 nan 8.280 nan 0.000 0.541 126 I N 2.154 122.592 120.570 -0.219 0.000 2.406 126 I HA 0.167 4.337 4.170 -0.000 0.000 0.290 126 I C -0.385 175.735 176.117 0.004 0.000 0.999 126 I CA -0.844 60.391 61.300 -0.110 0.000 1.124 126 I CB 1.677 39.603 38.000 -0.123 0.000 1.289 126 I HN 0.401 nan 8.210 nan 0.000 0.441 127 N N 7.644 126.434 118.700 0.150 0.000 2.472 127 N HA 0.518 5.258 4.740 -0.000 0.000 0.277 127 N C -0.748 174.886 175.510 0.207 0.000 1.081 127 N CA -0.073 53.119 53.050 0.237 0.000 0.973 127 N CB 2.057 40.749 38.487 0.341 0.000 1.105 127 N HN 0.421 nan 8.380 nan 0.000 0.470 128 I N 0.661 121.359 120.570 0.214 0.000 2.608 128 I HA 0.228 4.398 4.170 -0.000 0.000 0.295 128 I C -0.221 176.024 176.117 0.214 0.000 1.049 128 I CA -0.614 60.772 61.300 0.142 0.000 1.063 128 I CB 2.023 40.077 38.000 0.090 0.000 1.248 128 I HN 0.223 nan 8.210 nan 0.000 0.424 129 S N 5.525 121.295 115.700 0.117 0.000 2.519 129 S HA 0.575 5.044 4.470 -0.000 0.000 0.309 129 S C -0.880 173.620 174.600 -0.168 0.000 1.100 129 S CA -0.439 57.772 58.200 0.018 0.000 1.059 129 S CB 1.630 64.904 63.200 0.122 0.000 1.008 129 S HN 0.371 nan 8.310 nan 0.000 0.478 130 L N 4.312 125.342 121.223 -0.321 0.000 2.307 130 L HA 0.775 5.115 4.340 -0.000 0.000 0.284 130 L C -1.761 174.834 176.870 -0.458 0.000 1.023 130 L CA -0.171 54.511 54.840 -0.262 0.000 0.810 130 L CB 0.323 42.283 42.059 -0.164 0.000 1.231 130 L HN 0.525 nan 8.230 nan 0.000 0.423 131 F N 4.067 124.023 119.950 0.010 0.000 2.576 131 F HA 0.931 5.458 4.527 -0.000 0.000 0.313 131 F C 0.192 176.024 175.800 0.053 0.000 1.078 131 F CA -0.141 57.899 58.000 0.067 0.000 0.921 131 F CB 2.046 41.157 39.000 0.185 0.000 1.232 131 F HN 0.750 nan 8.300 nan 0.000 0.459 132 A N 1.525 124.461 122.820 0.193 0.000 2.522 132 A HA 0.570 4.890 4.320 -0.000 0.000 0.294 132 A C -1.212 176.383 177.584 0.019 0.000 1.001 132 A CA -1.315 50.766 52.037 0.074 0.000 0.642 132 A CB 1.062 20.086 19.000 0.039 0.000 1.326 132 A HN 0.868 nan 8.150 nan 0.000 0.435 133 R N 0.506 120.988 120.500 -0.030 0.000 2.640 133 R HA 0.445 4.785 4.340 -0.000 0.000 0.270 133 R C 0.961 177.245 176.300 -0.027 0.000 1.024 133 R CA 0.701 56.775 56.100 -0.043 0.000 1.085 133 R CB 0.123 30.378 30.300 -0.075 0.000 0.963 133 R HN 2.572 nan 8.270 nan 0.000 0.426 134 G N 2.220 111.006 108.800 -0.023 0.000 2.199 134 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.254 134 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.254 134 G C 0.095 174.975 174.900 -0.034 0.000 0.982 134 G CA 0.116 45.202 45.100 -0.023 0.000 0.632 134 G HN 0.600 nan 8.290 nan 0.000 0.529 135 I N 1.904 122.453 120.570 -0.035 0.000 2.359 135 I HA 0.251 4.420 4.170 -0.000 0.000 0.284 135 I C 0.913 177.009 176.117 -0.035 0.000 1.018 135 I CA -0.969 60.293 61.300 -0.063 0.000 1.173 135 I CB 1.191 39.139 38.000 -0.087 0.000 1.326 135 I HN -0.052 nan 8.210 nan 0.000 0.462 136 N N 5.471 124.143 118.700 -0.047 0.000 2.188 136 N HA 0.030 4.770 4.740 -0.000 0.000 0.184 136 N C 0.333 175.834 175.510 -0.015 0.000 1.018 136 N CA 1.291 54.326 53.050 -0.025 0.000 0.858 136 N CB 0.698 39.167 38.487 -0.031 0.000 0.989 136 N HN 0.522 nan 8.380 nan 0.000 0.426 137 I N 1.658 122.182 120.570 -0.076 0.000 2.569 137 I HA 0.085 4.255 4.170 -0.000 0.000 0.290 137 I C -0.338 175.613 176.117 -0.276 0.000 1.088 137 I CA -0.899 60.330 61.300 -0.118 0.000 1.047 137 I CB 1.453 39.358 38.000 -0.158 0.000 1.237 137 I HN 0.129 nan 8.210 nan 0.000 0.421 138 H N 6.759 125.606 119.070 -0.370 0.000 2.929 138 H HA 0.197 4.753 4.556 -0.000 0.000 0.358 138 H C -1.288 173.625 175.328 -0.692 0.000 1.111 138 H CA -0.227 55.398 56.048 -0.705 0.000 1.409 138 H CB 0.491 29.413 29.762 -1.401 0.000 1.373 138 H HN 0.484 nan 8.280 nan 0.000 0.610 139 L N 3.244 124.075 121.223 -0.655 0.000 2.307 139 L HA 0.228 4.568 4.340 -0.000 0.000 0.282 139 L C 0.375 177.025 176.870 -0.366 0.000 1.051 139 L CA -0.581 53.886 54.840 -0.622 0.000 0.804 139 L CB 0.861 42.347 42.059 -0.955 0.000 1.197 139 L HN 0.569 nan 8.230 nan 0.000 0.431 140 H N 1.368 120.443 119.070 0.008 0.000 2.457 140 H HA 0.507 5.062 4.556 -0.000 0.000 0.335 140 H C -0.366 175.237 175.328 0.458 0.000 1.115 140 H CA -0.194 56.009 56.048 0.258 0.000 1.219 140 H CB 2.336 32.299 29.762 0.335 0.000 1.471 140 H HN 0.534 nan 8.280 nan 0.000 0.491 141 T N 1.943 116.852 114.554 0.592 0.000 2.681 141 T HA 0.548 4.898 4.350 -0.000 0.000 0.296 141 T C -1.003 173.991 174.700 0.490 0.000 1.157 141 T CA -0.750 61.652 62.100 0.503 0.000 1.025 141 T CB 1.835 70.921 68.868 0.363 0.000 1.441 141 T HN 0.612 nan 8.240 nan 0.000 0.504 142 R N 0.862 121.608 120.500 0.411 0.000 2.651 142 R HA 0.574 4.914 4.340 -0.000 0.000 0.278 142 R C -1.435 174.788 176.300 -0.128 0.000 1.010 142 R CA -0.798 55.395 56.100 0.155 0.000 0.896 142 R CB 2.108 32.504 30.300 0.160 0.000 1.211 142 R HN 0.547 nan 8.270 nan 0.000 0.456 143 L N 3.038 123.972 121.223 -0.482 0.000 2.287 143 L HA 0.531 4.871 4.340 -0.000 0.000 0.287 143 L C -1.487 174.886 176.870 -0.828 0.000 1.022 143 L CA -0.552 53.714 54.840 -0.958 0.000 0.814 143 L CB 0.642 41.952 42.059 -1.250 0.000 1.217 143 L HN 0.574 nan 8.230 nan 0.000 0.420 144 Y N 3.565 123.502 120.300 -0.605 0.000 2.602 144 Y HA 0.547 5.097 4.550 -0.000 0.000 0.330 144 Y C -0.587 174.905 175.900 -0.679 0.000 1.114 144 Y CA -0.378 57.446 58.100 -0.460 0.000 1.182 144 Y CB 1.708 40.093 38.460 -0.124 0.000 1.305 144 Y HN 0.384 nan 8.280 nan 0.000 0.502 145 F N 0.893 120.865 119.950 0.037 0.000 2.436 145 F HA 0.213 4.740 4.527 -0.000 0.000 0.340 145 F C 1.025 176.868 175.800 0.071 0.000 1.113 145 F CA -1.097 56.861 58.000 -0.071 0.000 1.022 145 F CB 1.038 39.871 39.000 -0.277 0.000 1.128 145 F HN 0.566 nan 8.300 nan 0.000 0.466 146 D N 0.459 121.033 120.400 0.290 0.000 2.264 146 D HA -0.191 4.449 4.640 -0.000 0.000 0.208 146 D C 0.884 177.309 176.300 0.210 0.000 0.966 146 D CA 1.082 55.216 54.000 0.222 0.000 0.864 146 D CB -0.473 40.447 40.800 0.200 0.000 0.933 146 D HN 0.593 nan 8.370 nan 0.000 0.499 147 D N -0.029 120.535 120.400 0.272 0.000 2.325 147 D HA -0.049 4.591 4.640 -0.000 0.000 0.234 147 D C 0.237 176.618 176.300 0.136 0.000 1.122 147 D CA 0.011 54.126 54.000 0.191 0.000 0.850 147 D CB -0.208 40.719 40.800 0.211 0.000 0.921 147 D HN 0.151 nan 8.370 nan 0.000 0.513 148 E N 0.050 120.339 120.200 0.149 0.000 3.157 148 E HA 0.304 4.654 4.350 -0.000 0.000 0.203 148 E C 1.051 177.706 176.600 0.093 0.000 0.982 148 E CA -0.241 56.227 56.400 0.114 0.000 1.217 148 E CB 1.005 30.797 29.700 0.152 0.000 1.123 148 E HN 0.269 nan 8.360 nan 0.000 0.457 149 A N 0.886 123.752 122.820 0.076 0.000 1.903 149 A HA -0.308 4.012 4.320 -0.000 0.000 0.219 149 A C 2.131 179.733 177.584 0.031 0.000 1.191 149 A CA 1.643 53.709 52.037 0.048 0.000 0.638 149 A CB -0.256 18.769 19.000 0.042 0.000 0.823 149 A HN 0.261 nan 8.150 nan 0.000 0.451 150 Q N -0.926 118.893 119.800 0.032 0.000 2.030 150 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 150 Q C 2.485 178.498 176.000 0.022 0.000 0.986 150 Q CA 1.648 57.464 55.803 0.021 0.000 0.843 150 Q CB -0.404 28.345 28.738 0.018 0.000 0.904 150 Q HN 0.704 nan 8.270 nan 0.000 0.420 151 A N 1.271 124.113 122.820 0.036 0.000 1.930 151 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 151 A C 1.746 179.353 177.584 0.039 0.000 1.175 151 A CA 1.482 53.547 52.037 0.045 0.000 0.627 151 A CB -0.466 18.576 19.000 0.070 0.000 0.815 151 A HN 0.295 nan 8.150 nan 0.000 0.443 152 N N 0.764 119.482 118.700 0.030 0.000 2.166 152 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 152 N C 1.816 177.283 175.510 -0.072 0.000 1.019 152 N CA 1.535 54.559 53.050 -0.044 0.000 0.856 152 N CB -0.640 37.812 38.487 -0.058 0.000 0.993 152 N HN 0.465 nan 8.380 nan 0.000 0.426 153 A N 1.065 123.865 122.820 -0.034 0.000 2.024 153 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 153 A C 1.717 179.283 177.584 -0.031 0.000 1.164 153 A CA 1.400 53.418 52.037 -0.032 0.000 0.643 153 A CB -0.172 18.819 19.000 -0.015 0.000 0.806 153 A HN 0.301 nan 8.150 nan 0.000 0.451 154 K N -1.476 118.911 120.400 -0.021 0.000 2.373 154 K HA 0.164 4.484 4.320 -0.000 0.000 0.202 154 K C -0.089 176.503 176.600 -0.014 0.000 1.025 154 K CA -0.300 55.978 56.287 -0.014 0.000 1.115 154 K CB 0.048 32.547 32.500 -0.002 0.000 0.858 154 K HN 0.378 nan 8.250 nan 0.000 0.525 155 C N 3.987 123.268 119.300 -0.031 0.000 2.648 155 C HA 0.116 4.576 4.460 -0.000 0.000 0.415 155 C C -0.814 174.155 174.990 -0.035 0.000 1.366 155 C CA -1.823 57.182 59.018 -0.021 0.000 1.756 155 C CB 0.409 28.113 27.740 -0.060 0.000 2.549 155 C HN 0.346 nan 8.230 nan 0.000 0.597 156 P HA -0.097 nan 4.420 nan 0.000 0.220 156 P C 1.465 178.742 177.300 -0.039 0.000 1.148 156 P CA 1.427 64.511 63.100 -0.025 0.000 0.803 156 P CB 0.060 31.748 31.700 -0.020 0.000 0.782 157 V N -0.202 119.680 119.914 -0.054 0.000 2.346 157 V HA -0.143 3.976 4.120 -0.000 0.000 0.244 157 V C 2.607 178.682 176.094 -0.032 0.000 1.037 157 V CA 1.102 63.353 62.300 -0.083 0.000 1.029 157 V CB -1.262 30.462 31.823 -0.166 0.000 0.663 157 V HN -0.012 nan 8.190 nan 0.000 0.454 158 L N 0.938 122.115 121.223 -0.077 0.000 2.127 158 L HA -0.135 4.205 4.340 -0.000 0.000 0.211 158 L C 2.112 178.950 176.870 -0.053 0.000 1.089 158 L CA 1.805 56.573 54.840 -0.120 0.000 0.757 158 L CB -1.071 40.773 42.059 -0.359 0.000 0.899 158 L HN 0.398 nan 8.230 nan 0.000 0.434 159 N N -0.953 117.719 118.700 -0.047 0.000 2.512 159 N HA -0.083 4.657 4.740 -0.000 0.000 0.183 159 N C 1.697 177.206 175.510 -0.001 0.000 1.073 159 N CA 0.653 53.688 53.050 -0.026 0.000 0.911 159 N CB 0.097 38.567 38.487 -0.029 0.000 0.964 159 N HN 0.399 nan 8.380 nan 0.000 0.447 160 L N 0.836 122.070 121.223 0.017 0.000 2.418 160 L HA 0.127 4.467 4.340 -0.000 0.000 0.218 160 L C 0.637 177.545 176.870 0.063 0.000 1.125 160 L CA 0.249 55.113 54.840 0.040 0.000 0.835 160 L CB 0.020 42.109 42.059 0.049 0.000 0.953 160 L HN 0.021 nan 8.230 nan 0.000 0.454 161 I N 0.584 121.195 120.570 0.068 0.000 2.406 161 I HA -0.048 4.122 4.170 -0.000 0.000 0.293 161 I C 1.368 177.498 176.117 0.021 0.000 1.101 161 I CA -0.012 61.322 61.300 0.056 0.000 1.334 161 I CB 0.671 38.702 38.000 0.051 0.000 1.421 161 I HN 0.191 nan 8.210 nan 0.000 0.513 162 E N 4.333 124.544 120.200 0.018 0.000 2.068 162 E HA -0.228 4.122 4.350 -0.000 0.000 0.207 162 E C 0.351 176.949 176.600 -0.002 0.000 1.032 162 E CA 1.225 57.630 56.400 0.008 0.000 0.839 162 E CB -0.010 29.694 29.700 0.007 0.000 0.758 162 E HN 0.579 nan 8.360 nan 0.000 0.457 163 Q N 0.369 120.165 119.800 -0.008 0.000 2.331 163 Q HA 0.112 4.452 4.340 -0.000 0.000 0.257 163 Q C -1.708 174.280 176.000 -0.020 0.000 0.957 163 Q CA -2.043 53.751 55.803 -0.014 0.000 0.923 163 Q CB 1.332 30.059 28.738 -0.018 0.000 1.212 163 Q HN 0.050 nan 8.270 nan 0.000 0.443 164 P HA -0.213 nan 4.420 nan 0.000 0.217 164 P C 0.435 177.719 177.300 -0.026 0.000 1.148 164 P CA 1.368 64.454 63.100 -0.024 0.000 0.828 164 P CB 0.582 32.270 31.700 -0.020 0.000 0.783 165 Q N -0.122 119.663 119.800 -0.025 0.000 2.124 165 Q HA -0.092 4.247 4.340 -0.000 0.000 0.202 165 Q C 2.376 178.354 176.000 -0.037 0.000 0.977 165 Q CA 1.400 57.186 55.803 -0.029 0.000 0.850 165 Q CB -0.723 27.998 28.738 -0.028 0.000 0.901 165 Q HN 0.336 nan 8.270 nan 0.000 0.429 166 R N 0.193 120.668 120.500 -0.041 0.000 2.115 166 R HA 0.067 4.407 4.340 -0.000 0.000 0.226 166 R C 2.140 178.407 176.300 -0.054 0.000 1.100 166 R CA 0.741 56.807 56.100 -0.057 0.000 0.980 166 R CB -0.094 30.169 30.300 -0.062 0.000 0.875 166 R HN 0.227 nan 8.270 nan 0.000 0.445 167 R N 0.981 121.457 120.500 -0.040 0.000 2.120 167 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 167 R C 1.776 178.059 176.300 -0.027 0.000 1.123 167 R CA 1.231 57.307 56.100 -0.040 0.000 0.975 167 R CB -0.091 30.175 30.300 -0.056 0.000 0.866 167 R HN 0.376 nan 8.270 nan 0.000 0.446 168 E N -0.115 120.073 120.200 -0.020 0.000 2.338 168 E HA -0.124 4.226 4.350 -0.000 0.000 0.197 168 E C 1.756 178.372 176.600 0.026 0.000 1.007 168 E CA 1.484 57.886 56.400 0.003 0.000 0.849 168 E CB -0.025 29.672 29.700 -0.005 0.000 0.774 168 E HN 0.447 nan 8.360 nan 0.000 0.506 169 T N -0.994 113.560 114.554 0.000 0.000 3.035 169 T HA -0.026 4.324 4.350 -0.000 0.000 0.268 169 T C 1.684 176.454 174.700 0.117 0.000 1.109 169 T CA 0.512 62.605 62.100 -0.012 0.000 1.119 169 T CB -0.056 68.750 68.868 -0.104 0.000 0.900 169 T HN 0.104 nan 8.240 nan 0.000 0.503 170 L N 0.005 121.333 121.223 0.175 0.000 2.607 170 L HA 0.449 4.789 4.340 -0.000 0.000 0.228 170 L C 0.437 177.495 176.870 0.314 0.000 1.123 170 L CA -0.013 55.029 54.840 0.335 0.000 0.890 170 L CB -0.008 42.203 42.059 0.253 0.000 1.103 170 L HN 0.289 nan 8.230 nan 0.000 0.468 171 I N 0.912 121.624 120.570 0.236 0.000 2.297 171 I HA 0.246 4.416 4.170 -0.000 0.000 0.291 171 I C 0.652 176.894 176.117 0.208 0.000 1.033 171 I CA -0.317 61.079 61.300 0.160 0.000 1.253 171 I CB 1.292 39.354 38.000 0.104 0.000 1.396 171 I HN -0.041 nan 8.210 nan 0.000 0.476 172 A N 5.375 128.259 122.820 0.108 0.000 2.371 172 A HA 0.642 4.961 4.320 -0.000 0.000 0.257 172 A C 0.323 178.073 177.584 0.276 0.000 1.089 172 A CA -0.485 51.680 52.037 0.215 0.000 0.794 172 A CB 0.322 19.343 19.000 0.035 0.000 1.029 172 A HN 0.720 nan 8.150 nan 0.000 0.488 173 K N 2.237 122.804 120.400 0.279 0.000 2.240 173 K HA 0.484 4.804 4.320 -0.000 0.000 0.271 173 K C 0.105 176.840 176.600 0.226 0.000 1.018 173 K CA -0.573 55.851 56.287 0.228 0.000 0.874 173 K CB 0.502 33.081 32.500 0.132 0.000 1.098 173 K HN 0.919 nan 8.250 nan 0.000 0.458 174 R N 1.319 121.935 120.500 0.193 0.000 2.537 174 R HA 0.409 4.749 4.340 -0.000 0.000 0.280 174 R C 0.119 176.344 176.300 -0.125 0.000 1.058 174 R CA 0.632 56.648 56.100 -0.140 0.000 1.057 174 R CB -0.233 29.984 30.300 -0.138 0.000 0.973 174 R HN 0.996 nan 8.270 nan 0.000 0.438 175 C N 0.576 119.753 119.300 -0.205 0.000 3.258 175 C HA 0.690 5.149 4.460 -0.000 0.000 0.376 175 C C -0.883 174.023 174.990 -0.140 0.000 1.869 175 C CA -1.005 57.943 59.018 -0.117 0.000 1.189 175 C CB 1.288 28.989 27.740 -0.065 0.000 2.230 175 C HN 0.891 nan 8.230 nan 0.000 0.432 176 E N -0.562 119.587 120.200 -0.085 0.000 2.317 176 E HA 0.753 5.103 4.350 -0.000 0.000 0.270 176 E C -1.941 174.634 176.600 -0.043 0.000 0.885 176 E CA -0.503 55.856 56.400 -0.068 0.000 0.760 176 E CB 2.364 32.033 29.700 -0.052 0.000 1.227 176 E HN 0.640 nan 8.360 nan 0.000 0.434 177 V N 4.205 124.101 119.914 -0.029 0.000 2.488 177 V HA 0.215 4.335 4.120 -0.000 0.000 0.293 177 V C -0.945 175.151 176.094 0.003 0.000 1.027 177 V CA -0.710 61.583 62.300 -0.012 0.000 0.862 177 V CB 1.686 33.501 31.823 -0.013 0.000 1.008 177 V HN 0.931 nan 8.190 nan 0.000 0.428 178 D N 4.417 124.820 120.400 0.004 0.000 2.697 178 D HA -0.186 4.454 4.640 -0.000 0.000 0.238 178 D C 1.353 177.658 176.300 0.007 0.000 1.152 178 D CA 1.640 55.645 54.000 0.010 0.000 0.666 178 D CB -0.748 40.066 40.800 0.022 0.000 1.037 178 D HN 1.446 nan 8.370 nan 0.000 0.423 179 G N 0.096 108.895 108.800 -0.002 0.000 2.180 179 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.263 179 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.263 179 G C 0.360 175.256 174.900 -0.006 0.000 0.989 179 G CA 1.239 46.335 45.100 -0.006 0.000 0.692 179 G HN 0.653 nan 8.290 nan 0.000 0.526 180 K N 0.219 120.617 120.400 -0.003 0.000 2.156 180 K HA 0.592 4.912 4.320 -0.000 0.000 0.250 180 K C 0.097 176.680 176.600 -0.027 0.000 0.955 180 K CA -0.419 55.869 56.287 0.003 0.000 0.855 180 K CB 0.941 33.462 32.500 0.036 0.000 1.101 180 K HN -0.012 nan 8.250 nan 0.000 0.434 181 T N 2.069 116.603 114.554 -0.034 0.000 2.799 181 T HA 0.392 4.742 4.350 -0.000 0.000 0.296 181 T C -0.546 174.086 174.700 -0.113 0.000 0.947 181 T CA -0.264 61.769 62.100 -0.111 0.000 1.141 181 T CB 0.791 69.601 68.868 -0.097 0.000 0.891 181 T HN 0.608 nan 8.240 nan 0.000 0.533 182 A N 3.576 126.263 122.820 -0.221 0.000 2.469 182 A HA 0.841 5.161 4.320 -0.000 0.000 0.299 182 A C -1.759 175.650 177.584 -0.292 0.000 1.098 182 A CA -0.884 51.075 52.037 -0.131 0.000 0.737 182 A CB 1.361 20.322 19.000 -0.065 0.000 1.312 182 A HN 0.759 nan 8.150 nan 0.000 0.414 183 Y N -0.216 120.125 120.300 0.069 0.000 2.386 183 Y HA 0.581 5.131 4.550 -0.000 0.000 0.334 183 Y C 0.145 176.073 175.900 0.047 0.000 1.002 183 Y CA -0.495 57.666 58.100 0.101 0.000 1.068 183 Y CB 1.982 40.562 38.460 0.200 0.000 1.203 183 Y HN 0.793 nan 8.280 nan 0.000 0.443 184 R N 3.232 123.843 120.500 0.185 0.000 2.265 184 R HA 0.513 4.853 4.340 -0.000 0.000 0.319 184 R C -1.909 174.516 176.300 0.210 0.000 1.006 184 R CA -0.407 55.746 56.100 0.089 0.000 0.880 184 R CB 0.490 30.808 30.300 0.029 0.000 1.077 184 R HN 0.646 nan 8.270 nan 0.000 0.454 185 F N 4.801 124.742 119.950 -0.014 0.000 2.646 185 F HA 0.335 4.862 4.527 -0.000 0.000 0.364 185 F C -1.236 174.652 175.800 0.148 0.000 1.137 185 F CA -1.055 57.001 58.000 0.094 0.000 1.085 185 F CB 0.950 40.058 39.000 0.180 0.000 1.331 185 F HN 0.522 nan 8.300 nan 0.000 0.472 186 D N 6.216 126.476 120.400 -0.233 0.000 2.210 186 D HA 0.395 5.035 4.640 -0.000 0.000 0.249 186 D C -0.043 176.040 176.300 -0.362 0.000 1.078 186 D CA 0.228 54.144 54.000 -0.141 0.000 0.875 186 D CB 2.114 42.937 40.800 0.038 0.000 1.175 186 D HN 0.397 nan 8.370 nan 0.000 0.440 187 I N 2.362 122.857 120.570 -0.125 0.000 2.378 187 I HA 0.286 4.456 4.170 -0.000 0.000 0.291 187 I C 0.388 176.569 176.117 0.107 0.000 0.992 187 I CA -0.682 60.567 61.300 -0.085 0.000 1.154 187 I CB 1.181 39.224 38.000 0.073 0.000 1.315 187 I HN -0.050 nan 8.210 nan 0.000 0.448 188 R N 6.582 127.120 120.500 0.063 0.000 2.288 188 R HA 0.450 4.790 4.340 -0.000 0.000 0.326 188 R C 0.641 177.041 176.300 0.166 0.000 0.959 188 R CA -0.524 55.641 56.100 0.107 0.000 0.834 188 R CB 1.746 32.037 30.300 -0.015 0.000 1.157 188 R HN 0.693 nan 8.270 nan 0.000 0.470 189 I N 0.782 121.481 120.570 0.216 0.000 2.315 189 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 189 I C 1.002 177.251 176.117 0.219 0.000 1.117 189 I CA 1.402 62.862 61.300 0.267 0.000 1.404 189 I CB 0.118 38.178 38.000 0.100 0.000 1.071 189 I HN 0.496 nan 8.210 nan 0.000 0.419 190 Q N -0.190 119.680 119.800 0.117 0.000 2.353 190 Q HA 0.471 4.811 4.340 -0.000 0.000 0.275 190 Q C -0.451 175.565 176.000 0.026 0.000 1.029 190 Q CA 0.132 55.976 55.803 0.068 0.000 0.848 190 Q CB 2.296 31.062 28.738 0.047 0.000 1.390 190 Q HN 0.300 nan 8.270 nan 0.000 0.401 191 G N 2.182 110.986 108.800 0.007 0.000 2.482 191 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.214 191 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.214 191 G C -0.910 173.968 174.900 -0.035 0.000 1.271 191 G CA -0.331 44.758 45.100 -0.017 0.000 0.944 191 G HN 0.657 nan 8.290 nan 0.000 0.568 192 E N 1.513 121.683 120.200 -0.050 0.000 2.558 192 E HA 0.331 4.681 4.350 -0.000 0.000 0.255 192 E C 1.399 177.951 176.600 -0.079 0.000 0.968 192 E CA 1.450 57.812 56.400 -0.064 0.000 0.939 192 E CB -0.146 29.507 29.700 -0.078 0.000 0.921 192 E HN 2.231 nan 8.360 nan 0.000 0.477 193 G N 3.954 112.708 108.800 -0.077 0.000 2.225 193 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.267 193 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.267 193 G C 0.186 175.024 174.900 -0.103 0.000 1.024 193 G CA 0.708 45.754 45.100 -0.091 0.000 0.784 193 G HN 0.675 nan 8.290 nan 0.000 0.507 194 E N 0.754 120.902 120.200 -0.086 0.000 2.465 194 E HA 0.243 4.593 4.350 -0.000 0.000 0.260 194 E C 0.656 177.138 176.600 -0.197 0.000 0.980 194 E CA 0.348 56.695 56.400 -0.089 0.000 0.927 194 E CB 0.244 29.920 29.700 -0.040 0.000 0.934 194 E HN 0.234 nan 8.360 nan 0.000 0.459 195 T N 3.262 117.625 114.554 -0.318 0.000 2.919 195 T HA 0.088 4.438 4.350 -0.000 0.000 0.302 195 T C -0.089 174.082 174.700 -0.883 0.000 1.031 195 T CA -0.661 61.107 62.100 -0.553 0.000 1.127 195 T CB 0.965 69.445 68.868 -0.647 0.000 0.952 195 T HN 0.267 nan 8.240 nan 0.000 0.540 196 V N 4.037 123.556 119.914 -0.658 0.000 2.637 196 V HA 0.268 4.388 4.120 -0.000 0.000 0.296 196 V C -0.351 175.156 176.094 -0.979 0.000 1.046 196 V CA 0.173 62.073 62.300 -0.667 0.000 1.066 196 V CB -0.183 31.342 31.823 -0.498 0.000 0.968 196 V HN 0.627 nan 8.190 nan 0.000 0.483 197 F N 4.041 123.765 119.950 -0.377 0.000 2.551 197 F HA 0.712 5.239 4.527 0.000 0.000 0.316 197 F C -0.266 175.354 175.800 -0.300 0.000 1.089 197 F CA -0.959 56.868 58.000 -0.288 0.000 0.915 197 F CB 1.506 40.431 39.000 -0.126 0.000 1.186 197 F HN 0.241 nan 8.300 nan 0.000 0.456 198 F N 0.470 120.610 119.950 0.317 0.000 2.497 198 F HA 0.514 5.041 4.527 -0.000 0.000 0.331 198 F C -0.242 175.641 175.800 0.138 0.000 1.060 198 F CA -0.970 57.177 58.000 0.245 0.000 0.989 198 F CB 1.222 40.432 39.000 0.349 0.000 1.245 198 F HN 0.264 nan 8.300 nan 0.000 0.486 199 D N 0.709 121.291 120.400 0.304 0.000 2.649 199 D HA 0.569 5.209 4.640 -0.000 0.000 0.249 199 D C -1.244 175.107 176.300 0.084 0.000 1.112 199 D CA -0.199 53.819 54.000 0.029 0.000 0.850 199 D CB 1.254 42.075 40.800 0.035 0.000 1.399 199 D HN 0.275 nan 8.370 nan 0.000 0.503 200 F N 0.000 119.948 119.950 -0.004 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.969 58.000 -0.052 0.000 1.383 200 F CB 0.000 38.931 39.000 -0.115 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574