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 3pcm_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 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.030 121.602 120.570 0.002 0.000 2.581 2 I HA 0.313 4.483 4.170 -0.001 0.000 0.288 2 I C 0.296 176.414 176.117 0.002 0.000 1.047 2 I CA 0.016 61.318 61.300 0.002 0.000 1.374 2 I CB 0.485 38.486 38.000 0.002 0.000 1.423 2 I HN 0.293 nan 8.210 nan 0.000 0.549 3 E N 4.979 125.180 120.200 0.001 0.000 2.256 3 E HA 0.492 4.842 4.350 -0.001 0.000 0.268 3 E C -0.845 175.756 176.600 0.001 0.000 0.877 3 E CA -0.813 55.588 56.400 0.001 0.000 0.757 3 E CB 2.726 32.426 29.700 0.001 0.000 1.183 3 E HN 0.189 nan 8.360 nan 0.000 0.418 4 L N 1.070 122.294 121.223 0.001 0.000 2.578 4 L HA 0.449 4.788 4.340 -0.001 0.000 0.259 4 L C 0.323 177.193 176.870 0.001 0.000 1.082 4 L CA -0.795 54.046 54.840 0.001 0.000 0.843 4 L CB 0.262 42.322 42.059 0.002 0.000 1.535 4 L HN 0.452 nan 8.230 nan 0.000 0.510 5 L N 2.207 123.430 121.223 0.000 0.000 2.426 5 L HA 0.230 4.569 4.340 -0.001 0.000 0.271 5 L C -1.840 175.031 176.870 0.001 0.000 1.169 5 L CA -1.564 53.276 54.840 0.000 0.000 0.836 5 L CB 0.150 42.208 42.059 -0.000 0.000 1.112 5 L HN 0.474 nan 8.230 nan 0.000 0.465 6 P HA 0.119 nan 4.420 nan 0.000 0.279 6 P C -0.736 176.565 177.300 0.002 0.000 1.239 6 P CA -0.545 62.556 63.100 0.001 0.000 0.789 6 P CB 0.797 32.497 31.700 -0.000 0.000 0.933 7 E N 1.107 121.309 120.200 0.003 0.000 2.398 7 E HA 0.089 4.438 4.350 -0.001 0.000 0.263 7 E C -0.444 176.160 176.600 0.006 0.000 1.046 7 E CA -0.298 56.106 56.400 0.006 0.000 0.908 7 E CB 0.406 30.111 29.700 0.009 0.000 0.963 7 E HN 0.338 nan 8.360 nan 0.000 0.431 8 T N 5.634 120.193 114.554 0.008 0.000 2.928 8 T HA 0.119 4.469 4.350 -0.001 0.000 0.305 8 T C -2.207 172.501 174.700 0.013 0.000 1.035 8 T CA -0.857 61.248 62.100 0.008 0.000 1.145 8 T CB 0.498 69.370 68.868 0.006 0.000 0.963 8 T HN 0.410 nan 8.240 nan 0.000 0.545 9 P HA 0.261 nan 4.420 nan 0.000 0.275 9 P C -0.350 176.962 177.300 0.020 0.000 1.227 9 P CA -0.441 62.665 63.100 0.010 0.000 0.781 9 P CB 0.627 32.329 31.700 0.004 0.000 0.906 10 S N 2.182 117.900 115.700 0.029 0.000 2.603 10 S HA 0.279 4.748 4.470 -0.001 0.000 0.268 10 S C -0.567 174.055 174.600 0.036 0.000 1.317 10 S CA -0.364 57.868 58.200 0.054 0.000 1.012 10 S CB 0.010 63.254 63.200 0.074 0.000 0.926 10 S HN 0.325 nan 8.310 nan 0.000 0.539 11 Q N 1.101 120.929 119.800 0.046 0.000 2.416 11 Q HA 0.262 4.602 4.340 -0.001 0.000 0.281 11 Q C -0.429 175.599 176.000 0.047 0.000 1.067 11 Q CA -0.656 55.164 55.803 0.029 0.000 0.809 11 Q CB 1.545 30.291 28.738 0.013 0.000 1.418 11 Q HN 0.798 nan 8.270 nan 0.000 0.411 12 T N -0.007 114.564 114.554 0.029 0.000 2.856 12 T HA 0.095 4.445 4.350 -0.001 0.000 0.329 12 T C 1.132 175.851 174.700 0.032 0.000 1.094 12 T CA 0.920 63.042 62.100 0.037 0.000 1.112 12 T CB 0.464 69.334 68.868 0.004 0.000 1.009 12 T HN 0.655 nan 8.240 nan 0.000 0.550 13 A N 2.763 125.612 122.820 0.049 0.000 2.067 13 A HA 0.515 4.835 4.320 -0.001 0.000 0.217 13 A C 1.415 178.961 177.584 -0.065 0.000 1.156 13 A CA 0.992 53.019 52.037 -0.016 0.000 0.683 13 A CB -1.238 17.761 19.000 -0.001 0.000 0.808 13 A HN 1.991 nan 8.150 nan 0.000 0.455 14 G N -1.190 107.576 108.800 -0.057 0.000 2.781 14 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.683 14 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.683 14 G C -1.286 173.507 174.900 -0.178 0.000 1.390 14 G CA -0.211 44.822 45.100 -0.110 0.000 0.850 14 G HN 0.160 nan 8.290 nan 0.000 0.557 15 P HA -0.059 nan 4.420 nan 0.000 0.220 15 P C 0.736 177.803 177.300 -0.389 0.000 1.148 15 P CA 1.612 64.439 63.100 -0.456 0.000 0.803 15 P CB -0.026 31.194 31.700 -0.801 0.000 0.782 16 Y N -1.098 119.208 120.300 0.009 0.000 2.583 16 Y HA 0.169 4.718 4.550 -0.001 0.000 0.294 16 Y C 2.211 178.089 175.900 -0.037 0.000 1.170 16 Y CA -0.939 57.185 58.100 0.040 0.000 1.265 16 Y CB -1.229 37.238 38.460 0.012 0.000 1.119 16 Y HN -0.230 nan 8.280 nan 0.000 0.522 17 V N 0.313 120.158 119.914 -0.114 0.000 2.453 17 V HA -0.373 3.747 4.120 -0.001 0.000 0.252 17 V C 1.835 177.728 176.094 -0.336 0.000 1.068 17 V CA 2.399 64.510 62.300 -0.315 0.000 1.070 17 V CB -0.241 31.301 31.823 -0.469 0.000 0.664 17 V HN 0.573 nan 8.190 nan 0.000 0.461 18 H N 0.453 119.537 119.070 0.023 0.000 2.387 18 H HA -0.145 4.411 4.556 -0.000 0.000 0.299 18 H C 2.236 177.564 175.328 -0.000 0.000 1.099 18 H CA 2.160 58.236 56.048 0.047 0.000 1.315 18 H CB -0.559 29.320 29.762 0.194 0.000 1.380 18 H HN 0.651 nan 8.280 nan 0.000 0.513 19 I N -0.800 119.848 120.570 0.130 0.000 2.264 19 I HA -0.130 4.039 4.170 -0.001 0.000 0.248 19 I C 2.272 178.379 176.117 -0.016 0.000 1.111 19 I CA 2.007 63.338 61.300 0.051 0.000 1.382 19 I CB -0.466 37.558 38.000 0.039 0.000 1.060 19 I HN 0.256 nan 8.210 nan 0.000 0.418 20 G N 1.463 110.224 108.800 -0.065 0.000 2.437 20 G HA2 0.125 4.084 3.960 -0.001 0.000 0.212 20 G HA3 0.125 4.084 3.960 -0.001 0.000 0.212 20 G C 1.569 176.390 174.900 -0.131 0.000 1.174 20 G CA 0.380 45.416 45.100 -0.107 0.000 0.811 20 G HN 0.415 nan 8.290 nan 0.000 0.537 21 L N -0.284 120.814 121.223 -0.209 0.000 2.731 21 L HA 0.476 4.816 4.340 -0.001 0.000 0.240 21 L C 1.065 177.950 176.870 0.023 0.000 1.120 21 L CA 0.307 55.032 54.840 -0.190 0.000 0.913 21 L CB 0.740 42.370 42.059 -0.715 0.000 1.213 21 L HN 0.244 nan 8.230 nan 0.000 0.515 22 A N -0.218 122.607 122.820 0.008 0.000 3.453 22 A HA 0.383 4.703 4.320 -0.001 0.000 0.262 22 A C 0.620 178.141 177.584 -0.104 0.000 1.026 22 A CA -0.345 51.671 52.037 -0.035 0.000 0.938 22 A CB 0.117 19.306 19.000 0.315 0.000 1.246 22 A HN 0.043 nan 8.150 nan 0.000 0.546 23 L N 0.348 121.486 121.223 -0.140 0.000 1.991 23 L HA -0.276 4.064 4.340 -0.001 0.000 0.221 23 L C 2.379 179.175 176.870 -0.125 0.000 1.079 23 L CA 2.670 57.447 54.840 -0.104 0.000 0.778 23 L CB -0.778 41.225 42.059 -0.092 0.000 0.893 23 L HN 0.765 nan 8.230 nan 0.000 0.437 24 E N -0.984 119.075 120.200 -0.234 0.000 2.055 24 E HA -0.340 4.009 4.350 -0.001 0.000 0.209 24 E C 2.224 178.738 176.600 -0.144 0.000 1.036 24 E CA 1.686 57.962 56.400 -0.208 0.000 0.849 24 E CB -0.309 29.199 29.700 -0.320 0.000 0.767 24 E HN 0.507 nan 8.360 nan 0.000 0.461 25 A N 0.762 123.476 122.820 -0.176 0.000 1.948 25 A HA -0.228 4.091 4.320 -0.001 0.000 0.220 25 A C 2.327 179.872 177.584 -0.065 0.000 1.177 25 A CA 2.112 54.037 52.037 -0.188 0.000 0.636 25 A CB -0.857 17.998 19.000 -0.241 0.000 0.815 25 A HN 0.397 nan 8.150 nan 0.000 0.449 26 A N -1.803 121.048 122.820 0.051 0.000 2.121 26 A HA 0.329 4.648 4.320 -0.001 0.000 0.218 26 A C 1.949 179.587 177.584 0.090 0.000 1.154 26 A CA 1.513 53.640 52.037 0.150 0.000 0.679 26 A CB -1.069 18.010 19.000 0.133 0.000 0.795 26 A HN 2.102 nan 8.150 nan 0.000 0.458 27 G N -0.919 107.897 108.800 0.028 0.000 2.171 27 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.238 27 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.238 27 G C -0.419 174.480 174.900 -0.001 0.000 1.039 27 G CA 0.138 45.245 45.100 0.012 0.000 0.759 27 G HN 0.513 nan 8.290 nan 0.000 0.501 28 N N 0.117 118.808 118.700 -0.014 0.000 2.362 28 N HA 0.624 5.364 4.740 -0.001 0.000 0.299 28 N C -2.718 172.771 175.510 -0.035 0.000 1.170 28 N CA -1.682 51.356 53.050 -0.020 0.000 0.825 28 N CB 1.460 39.937 38.487 -0.016 0.000 1.299 28 N HN -0.039 nan 8.380 nan 0.000 0.502 29 P HA 0.038 nan 4.420 nan 0.000 0.265 29 P C 0.074 177.351 177.300 -0.040 0.000 1.193 29 P CA 0.097 63.178 63.100 -0.031 0.000 0.765 29 P CB 0.266 31.952 31.700 -0.022 0.000 0.823 30 T N 0.935 115.462 114.554 -0.046 0.000 2.897 30 T HA 0.554 4.904 4.350 -0.001 0.000 0.278 30 T C 0.331 175.015 174.700 -0.027 0.000 0.981 30 T CA -0.854 61.216 62.100 -0.051 0.000 0.973 30 T CB 1.083 69.906 68.868 -0.075 0.000 1.092 30 T HN 0.190 nan 8.240 nan 0.000 0.543 31 R N 0.065 120.554 120.500 -0.018 0.000 2.549 31 R HA 0.367 4.707 4.340 -0.001 0.000 0.259 31 R C 0.991 177.296 176.300 0.009 0.000 1.095 31 R CA -0.842 55.257 56.100 -0.002 0.000 1.148 31 R CB 0.306 30.608 30.300 0.004 0.000 1.181 31 R HN 0.635 nan 8.270 nan 0.000 0.571 32 D N 0.975 121.385 120.400 0.017 0.000 2.106 32 D HA -0.149 4.491 4.640 -0.001 0.000 0.191 32 D C -0.041 176.284 176.300 0.042 0.000 0.997 32 D CA 1.731 55.746 54.000 0.025 0.000 0.834 32 D CB 0.247 41.061 40.800 0.025 0.000 0.956 32 D HN 0.365 nan 8.370 nan 0.000 0.448 33 Q N 0.556 120.388 119.800 0.054 0.000 2.331 33 Q HA 0.355 4.695 4.340 -0.001 0.000 0.267 33 Q C -0.595 175.467 176.000 0.102 0.000 1.006 33 Q CA -0.500 55.357 55.803 0.089 0.000 0.818 33 Q CB 2.414 31.214 28.738 0.103 0.000 1.276 33 Q HN 0.009 nan 8.270 nan 0.000 0.450 34 E N 2.345 122.626 120.200 0.134 0.000 2.317 34 E HA 0.445 4.795 4.350 -0.001 0.000 0.270 34 E C -0.641 176.119 176.600 0.267 0.000 0.885 34 E CA -0.787 55.704 56.400 0.151 0.000 0.760 34 E CB 2.390 32.140 29.700 0.083 0.000 1.227 34 E HN 0.542 nan 8.360 nan 0.000 0.434 35 I N 2.119 122.856 120.570 0.279 0.000 2.291 35 I HA 0.265 4.435 4.170 -0.001 0.000 0.292 35 I C 0.250 176.663 176.117 0.495 0.000 1.064 35 I CA -0.275 61.228 61.300 0.338 0.000 1.269 35 I CB 0.622 38.730 38.000 0.180 0.000 1.418 35 I HN 0.255 nan 8.210 nan 0.000 0.485 36 W N 6.059 127.447 121.300 0.147 0.000 3.686 36 W HA 0.198 4.857 4.660 -0.001 0.000 0.353 36 W C 0.344 176.909 176.519 0.077 0.000 1.210 36 W CA -0.593 56.815 57.345 0.105 0.000 0.925 36 W CB 1.394 30.922 29.460 0.112 0.000 1.801 36 W HN 0.510 nan 8.180 nan 0.000 0.624 37 N N 1.884 120.210 118.700 -0.624 0.000 2.375 37 N HA 0.034 4.774 4.740 -0.001 0.000 0.220 37 N C -0.480 174.996 175.510 -0.056 0.000 1.170 37 N CA 0.119 52.882 53.050 -0.478 0.000 0.833 37 N CB -0.110 37.925 38.487 -0.754 0.000 1.069 37 N HN 0.222 nan 8.380 nan 0.000 0.479 38 R N 0.352 120.884 120.500 0.054 0.000 2.443 38 R HA 0.303 4.643 4.340 -0.001 0.000 0.287 38 R C 0.130 176.465 176.300 0.058 0.000 1.425 38 R CA -0.439 55.736 56.100 0.125 0.000 1.300 38 R CB 0.246 30.622 30.300 0.127 0.000 1.129 38 R HN -0.016 nan 8.270 nan 0.000 0.577 39 L N 1.321 122.550 121.223 0.011 0.000 2.217 39 L HA 0.219 4.558 4.340 -0.001 0.000 0.211 39 L C 0.799 177.591 176.870 -0.131 0.000 1.107 39 L CA 1.154 55.909 54.840 -0.141 0.000 0.783 39 L CB -0.150 41.778 42.059 -0.218 0.000 0.919 39 L HN 0.484 nan 8.230 nan 0.000 0.442 40 A N -0.925 121.947 122.820 0.086 0.000 2.355 40 A HA 0.573 4.893 4.320 -0.001 0.000 0.317 40 A C -0.214 177.478 177.584 0.180 0.000 1.094 40 A CA -0.667 51.484 52.037 0.190 0.000 0.764 40 A CB 0.894 20.012 19.000 0.196 0.000 1.230 40 A HN 0.016 nan 8.150 nan 0.000 0.448 41 K N 2.273 122.779 120.400 0.177 0.000 2.118 41 K HA 0.343 4.662 4.320 -0.001 0.000 0.264 41 K C -1.767 174.978 176.600 0.241 0.000 1.000 41 K CA -1.897 54.481 56.287 0.152 0.000 0.929 41 K CB 1.080 33.638 32.500 0.097 0.000 1.021 41 K HN 0.306 nan 8.250 nan 0.000 0.463 42 P HA -0.244 nan 4.420 nan 0.000 0.218 42 P C 0.246 177.547 177.300 0.002 0.000 1.150 42 P CA 1.459 64.570 63.100 0.017 0.000 0.841 42 P CB 0.060 31.742 31.700 -0.030 0.000 0.784 43 D N -1.601 118.842 120.400 0.073 0.000 2.325 43 D HA 0.100 4.740 4.640 -0.001 0.000 0.234 43 D C 0.202 176.574 176.300 0.119 0.000 1.122 43 D CA -0.196 53.842 54.000 0.064 0.000 0.850 43 D CB -0.084 40.739 40.800 0.038 0.000 0.921 43 D HN 0.031 nan 8.370 nan 0.000 0.513 44 A N 2.115 125.076 122.820 0.235 0.000 2.309 44 A HA 0.487 4.806 4.320 -0.001 0.000 0.298 44 A C -2.313 175.380 177.584 0.183 0.000 1.165 44 A CA -1.358 50.786 52.037 0.178 0.000 0.821 44 A CB 0.593 19.689 19.000 0.161 0.000 1.102 44 A HN 0.054 nan 8.150 nan 0.000 0.500 45 P HA 0.458 nan 4.420 nan 0.000 0.271 45 P C 0.459 177.694 177.300 -0.109 0.000 1.218 45 P CA 1.069 64.159 63.100 -0.017 0.000 0.780 45 P CB 0.915 32.578 31.700 -0.062 0.000 0.901 46 G N 1.037 109.792 108.800 -0.075 0.000 2.408 46 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.682 46 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.682 46 G C -1.386 173.491 174.900 -0.038 0.000 1.303 46 G CA -0.785 44.232 45.100 -0.138 0.000 0.966 46 G HN 0.665 nan 8.290 nan 0.000 0.560 47 E N 0.353 120.505 120.200 -0.080 0.000 2.105 47 E HA 0.311 4.661 4.350 -0.001 0.000 0.285 47 E C 0.004 176.606 176.600 0.003 0.000 1.055 47 E CA -0.566 55.835 56.400 0.001 0.000 0.843 47 E CB 0.084 29.763 29.700 -0.036 0.000 1.067 47 E HN 0.490 nan 8.360 nan 0.000 0.398 48 H N 5.893 124.959 119.070 -0.006 0.000 2.899 48 H HA 0.165 4.721 4.556 -0.000 0.000 0.303 48 H C 0.421 175.786 175.328 0.062 0.000 1.042 48 H CA 0.113 56.183 56.048 0.037 0.000 1.479 48 H CB 0.311 30.102 29.762 0.048 0.000 1.493 48 H HN 0.481 nan 8.280 nan 0.000 0.534 49 I N 0.832 121.499 120.570 0.161 0.000 3.206 49 I HA 0.497 4.667 4.170 -0.001 0.000 0.313 49 I C -1.255 174.969 176.117 0.178 0.000 1.103 49 I CA -1.456 59.957 61.300 0.188 0.000 0.985 49 I CB 2.351 40.524 38.000 0.289 0.000 1.240 49 I HN 0.258 nan 8.210 nan 0.000 0.464 50 L N 3.285 124.603 121.223 0.159 0.000 2.356 50 L HA 0.642 4.982 4.340 -0.001 0.000 0.277 50 L C -1.569 175.361 176.870 0.101 0.000 0.996 50 L CA -0.265 54.614 54.840 0.066 0.000 0.822 50 L CB 1.651 43.732 42.059 0.037 0.000 1.256 50 L HN 0.612 nan 8.230 nan 0.000 0.413 51 L N 6.343 127.599 121.223 0.055 0.000 2.325 51 L HA 0.713 5.053 4.340 -0.001 0.000 0.278 51 L C -0.820 175.951 176.870 -0.165 0.000 1.023 51 L CA -0.879 54.019 54.840 0.096 0.000 0.811 51 L CB 1.761 43.985 42.059 0.274 0.000 1.249 51 L HN 0.596 nan 8.230 nan 0.000 0.431 52 L N 0.529 121.502 121.223 -0.417 0.000 2.518 52 L HA 1.040 5.380 4.340 -0.001 0.000 0.257 52 L C -0.760 175.500 176.870 -1.017 0.000 0.980 52 L CA -0.275 54.079 54.840 -0.810 0.000 0.837 52 L CB 1.356 43.178 42.059 -0.396 0.000 1.410 52 L HN 0.679 nan 8.230 nan 0.000 0.410 53 G N 1.019 108.991 108.800 -1.379 0.000 2.451 53 G HA2 0.496 4.456 3.960 -0.001 0.000 0.292 53 G HA3 0.496 4.456 3.960 -0.001 0.000 0.292 53 G C -2.134 172.410 174.900 -0.594 0.000 1.427 53 G CA -0.589 44.049 45.100 -0.770 0.000 0.792 53 G HN 0.777 nan 8.290 nan 0.000 0.498 54 Q N -1.190 118.527 119.800 -0.139 0.000 2.399 54 Q HA 0.695 5.035 4.340 -0.001 0.000 0.276 54 Q C -1.024 174.981 176.000 0.009 0.000 1.098 54 Q CA -1.043 54.714 55.803 -0.077 0.000 0.827 54 Q CB 3.233 31.850 28.738 -0.202 0.000 1.386 54 Q HN 0.403 nan 8.270 nan 0.000 0.443 55 V N 1.661 121.521 119.914 -0.091 0.000 2.448 55 V HA 0.429 4.548 4.120 -0.001 0.000 0.295 55 V C -1.299 174.649 176.094 -0.244 0.000 1.025 55 V CA -0.743 61.547 62.300 -0.016 0.000 0.859 55 V CB 0.601 32.490 31.823 0.110 0.000 0.988 55 V HN 0.607 nan 8.190 nan 0.000 0.431 56 Y N 2.441 122.788 120.300 0.080 0.000 2.429 56 Y HA 0.549 5.098 4.550 -0.001 0.000 0.342 56 Y C 0.360 176.292 175.900 0.054 0.000 1.004 56 Y CA -1.089 57.047 58.100 0.059 0.000 1.075 56 Y CB 1.519 39.993 38.460 0.023 0.000 1.214 56 Y HN 0.828 nan 8.280 nan 0.000 0.455 57 D N 0.073 120.590 120.400 0.196 0.000 2.451 57 D HA 0.198 4.838 4.640 -0.001 0.000 0.259 57 D C 1.385 177.735 176.300 0.084 0.000 1.201 57 D CA -0.534 53.536 54.000 0.117 0.000 1.028 57 D CB 0.545 41.407 40.800 0.103 0.000 1.095 57 D HN 0.657 nan 8.370 nan 0.000 0.539 58 G N -0.948 107.878 108.800 0.042 0.000 2.535 58 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.218 58 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.218 58 G C 0.906 175.779 174.900 -0.046 0.000 1.122 58 G CA 0.151 45.256 45.100 0.007 0.000 0.769 58 G HN 0.466 nan 8.290 nan 0.000 0.549 59 N N 0.200 118.839 118.700 -0.100 0.000 2.280 59 N HA 0.109 4.849 4.740 -0.001 0.000 0.192 59 N C 1.604 176.856 175.510 -0.430 0.000 1.109 59 N CA 0.814 53.703 53.050 -0.268 0.000 0.855 59 N CB 0.595 38.898 38.487 -0.306 0.000 0.974 59 N HN 0.358 nan 8.380 nan 0.000 0.482 60 G N 0.707 109.382 108.800 -0.208 0.000 2.132 60 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.234 60 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.234 60 G C -0.421 174.543 174.900 0.108 0.000 0.989 60 G CA -0.140 44.914 45.100 -0.078 0.000 0.676 60 G HN 0.532 nan 8.290 nan 0.000 0.522 61 H N -0.672 118.525 119.070 0.212 0.000 2.467 61 H HA 0.579 5.135 4.556 -0.001 0.000 0.331 61 H C 0.989 176.385 175.328 0.114 0.000 1.120 61 H CA -1.064 55.083 56.048 0.164 0.000 1.270 61 H CB 1.199 31.014 29.762 0.088 0.000 1.466 61 H HN 0.155 nan 8.280 nan 0.000 0.504 62 L N 2.704 124.015 121.223 0.146 0.000 2.490 62 L HA 0.006 4.345 4.340 -0.001 0.000 0.274 62 L C -0.255 176.619 176.870 0.008 0.000 1.201 62 L CA -0.202 54.586 54.840 -0.088 0.000 0.869 62 L CB 0.495 42.506 42.059 -0.079 0.000 1.123 62 L HN 0.411 nan 8.230 nan 0.000 0.484 63 V N 5.172 125.075 119.914 -0.020 0.000 2.270 63 V HA 0.196 4.316 4.120 -0.001 0.000 0.263 63 V C 0.985 177.139 176.094 0.100 0.000 1.066 63 V CA -0.338 61.995 62.300 0.056 0.000 0.857 63 V CB 0.702 32.562 31.823 0.061 0.000 1.099 63 V HN 0.713 nan 8.190 nan 0.000 0.476 64 R N 1.871 122.451 120.500 0.135 0.000 2.313 64 R HA 0.042 4.382 4.340 -0.001 0.000 0.199 64 R C 0.367 176.901 176.300 0.391 0.000 0.958 64 R CA 0.585 56.823 56.100 0.229 0.000 1.047 64 R CB 0.098 30.533 30.300 0.225 0.000 0.955 64 R HN 0.819 nan 8.270 nan 0.000 0.481 65 D N -0.612 119.983 120.400 0.326 0.000 2.571 65 D HA -0.010 4.630 4.640 -0.001 0.000 0.239 65 D C -0.168 176.352 176.300 0.367 0.000 1.267 65 D CA -0.462 53.810 54.000 0.454 0.000 0.823 65 D CB 0.064 41.027 40.800 0.273 0.000 1.056 65 D HN -0.041 nan 8.370 nan 0.000 0.494 66 S N -0.214 115.674 115.700 0.312 0.000 2.592 66 S HA 0.537 5.007 4.470 -0.001 0.000 0.271 66 S C -0.321 174.485 174.600 0.343 0.000 1.326 66 S CA -0.858 57.496 58.200 0.258 0.000 1.024 66 S CB 0.896 64.198 63.200 0.171 0.000 0.921 66 S HN 0.263 nan 8.310 nan 0.000 0.527 67 F N 1.396 121.424 119.950 0.130 0.000 2.529 67 F HA 0.736 5.263 4.527 -0.001 0.000 0.320 67 F C -1.833 174.043 175.800 0.126 0.000 1.118 67 F CA -1.237 56.835 58.000 0.120 0.000 0.915 67 F CB 1.112 40.146 39.000 0.058 0.000 1.161 67 F HN 0.531 nan 8.300 nan 0.000 0.445 68 L N 4.938 125.742 121.223 -0.699 0.000 2.381 68 L HA 0.555 4.895 4.340 -0.001 0.000 0.268 68 L C -1.012 175.387 176.870 -0.785 0.000 0.997 68 L CA -0.497 53.971 54.840 -0.620 0.000 0.818 68 L CB 2.286 43.963 42.059 -0.636 0.000 1.310 68 L HN 0.563 nan 8.230 nan 0.000 0.416 69 E N 1.829 121.777 120.200 -0.419 0.000 2.234 69 E HA 0.668 5.017 4.350 -0.001 0.000 0.266 69 E C -1.283 175.199 176.600 -0.195 0.000 0.877 69 E CA -0.809 55.388 56.400 -0.337 0.000 0.758 69 E CB 3.016 32.710 29.700 -0.010 0.000 1.170 69 E HN 0.398 nan 8.360 nan 0.000 0.415 70 V N -0.107 119.636 119.914 -0.285 0.000 2.769 70 V HA 0.680 4.800 4.120 -0.001 0.000 0.312 70 V C -1.118 175.079 176.094 0.172 0.000 1.061 70 V CA -0.797 61.461 62.300 -0.071 0.000 0.931 70 V CB 2.254 33.980 31.823 -0.161 0.000 1.010 70 V HN 0.833 nan 8.190 nan 0.000 0.433 71 W N 5.696 127.039 121.300 0.073 0.000 2.968 71 W HA 0.674 5.334 4.660 -0.000 0.000 0.337 71 W C -1.538 175.123 176.519 0.236 0.000 1.060 71 W CA -0.443 57.033 57.345 0.218 0.000 1.240 71 W CB 2.117 31.739 29.460 0.271 0.000 1.370 71 W HN 1.042 nan 8.180 nan 0.000 0.459 72 Q N 3.840 123.548 119.800 -0.154 0.000 2.462 72 Q HA 0.775 5.114 4.340 -0.001 0.000 0.285 72 Q C -1.345 174.318 176.000 -0.561 0.000 1.035 72 Q CA -0.959 54.689 55.803 -0.259 0.000 0.799 72 Q CB 2.039 30.701 28.738 -0.127 0.000 1.452 72 Q HN 0.387 nan 8.270 nan 0.000 0.404 73 A N 1.251 123.518 122.820 -0.921 0.000 2.313 73 A HA 0.436 4.756 4.320 -0.001 0.000 0.261 73 A C -0.304 176.966 177.584 -0.523 0.000 1.090 73 A CA 0.044 51.469 52.037 -1.019 0.000 0.807 73 A CB 0.021 18.399 19.000 -1.035 0.000 1.055 73 A HN 0.872 nan 8.150 nan 0.000 0.492 74 D N -0.050 120.042 120.400 -0.512 0.000 2.414 74 D HA 0.372 5.012 4.640 -0.001 0.000 0.259 74 D C 1.127 177.065 176.300 -0.604 0.000 1.269 74 D CA 0.167 53.660 54.000 -0.844 0.000 1.028 74 D CB 0.205 40.590 40.800 -0.692 0.000 1.093 74 D HN 0.473 nan 8.370 nan 0.000 0.545 75 A N -0.261 122.209 122.820 -0.584 0.000 2.076 75 A HA -0.217 4.103 4.320 -0.001 0.000 0.220 75 A C 1.583 178.996 177.584 -0.284 0.000 1.160 75 A CA 1.298 53.103 52.037 -0.387 0.000 0.653 75 A CB -0.762 18.038 19.000 -0.333 0.000 0.801 75 A HN 0.518 nan 8.150 nan 0.000 0.455 76 N N -0.895 117.644 118.700 -0.268 0.000 2.336 76 N HA 0.185 4.925 4.740 -0.001 0.000 0.189 76 N C 0.973 176.366 175.510 -0.196 0.000 1.113 76 N CA 0.960 53.894 53.050 -0.194 0.000 0.858 76 N CB 0.251 38.645 38.487 -0.155 0.000 0.970 76 N HN 0.606 nan 8.380 nan 0.000 0.471 77 G N 0.861 109.500 108.800 -0.268 0.000 2.212 77 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.255 77 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.255 77 G C -0.278 174.447 174.900 -0.291 0.000 1.062 77 G CA -0.062 44.865 45.100 -0.288 0.000 0.815 77 G HN 0.392 nan 8.290 nan 0.000 0.497 78 E N -0.787 119.220 120.200 -0.321 0.000 2.210 78 E HA 0.578 4.927 4.350 -0.001 0.000 0.266 78 E C -0.686 175.734 176.600 -0.300 0.000 0.883 78 E CA -1.012 55.253 56.400 -0.225 0.000 0.761 78 E CB 1.011 30.642 29.700 -0.115 0.000 1.156 78 E HN 0.217 nan 8.360 nan 0.000 0.412 79 Y N 2.537 122.779 120.300 -0.096 0.000 2.404 79 Y HA 0.117 4.667 4.550 -0.000 0.000 0.344 79 Y C 0.070 175.960 175.900 -0.017 0.000 0.995 79 Y CA -0.335 57.671 58.100 -0.156 0.000 1.201 79 Y CB 0.914 39.310 38.460 -0.106 0.000 1.151 79 Y HN 0.253 nan 8.280 nan 0.000 0.517 80 Q N 3.976 123.851 119.800 0.124 0.000 2.465 80 Q HA 0.087 4.426 4.340 -0.001 0.000 0.237 80 Q C 0.290 176.466 176.000 0.292 0.000 1.051 80 Q CA -0.274 55.640 55.803 0.184 0.000 0.874 80 Q CB 0.877 29.725 28.738 0.184 0.000 1.207 80 Q HN 0.800 nan 8.270 nan 0.000 0.508 81 D N 0.519 121.134 120.400 0.358 0.000 2.289 81 D HA -0.057 4.582 4.640 -0.001 0.000 0.207 81 D C 0.347 176.813 176.300 0.276 0.000 0.966 81 D CA 0.127 54.383 54.000 0.426 0.000 0.868 81 D CB 0.190 41.214 40.800 0.374 0.000 0.943 81 D HN 0.293 nan 8.370 nan 0.000 0.514 82 A N 0.705 123.645 122.820 0.200 0.000 2.906 82 A HA 0.143 4.463 4.320 -0.001 0.000 0.289 82 A C -0.646 177.031 177.584 0.155 0.000 1.675 82 A CA -0.505 51.622 52.037 0.150 0.000 1.372 82 A CB -1.528 17.532 19.000 0.099 0.000 1.091 82 A HN 0.292 nan 8.150 nan 0.000 0.579 83 Y N 3.042 123.395 120.300 0.088 0.000 2.632 83 Y HA 0.219 4.769 4.550 -0.000 0.000 0.329 83 Y C 0.288 176.228 175.900 0.068 0.000 1.174 83 Y CA 1.054 59.207 58.100 0.089 0.000 1.469 83 Y CB 0.218 38.734 38.460 0.093 0.000 1.242 83 Y HN 0.693 nan 8.280 nan 0.000 0.540 84 N N 5.423 123.883 118.700 -0.400 0.000 2.452 84 N HA 0.127 4.867 4.740 -0.001 0.000 0.277 84 N C -0.315 174.997 175.510 -0.330 0.000 1.078 84 N CA -0.525 52.397 53.050 -0.213 0.000 0.947 84 N CB 1.222 39.665 38.487 -0.072 0.000 1.655 84 N HN 0.799 nan 8.380 nan 0.000 0.490 85 L N 1.822 122.944 121.223 -0.168 0.000 2.465 85 L HA 0.034 4.374 4.340 -0.001 0.000 0.224 85 L C 1.537 178.368 176.870 -0.065 0.000 1.145 85 L CA 0.907 55.684 54.840 -0.105 0.000 0.834 85 L CB 0.061 42.129 42.059 0.014 0.000 0.944 85 L HN 0.596 nan 8.230 nan 0.000 0.451 86 E N -0.383 119.784 120.200 -0.055 0.000 2.216 86 E HA -0.045 4.304 4.350 -0.001 0.000 0.192 86 E C 0.378 176.961 176.600 -0.028 0.000 0.988 86 E CA -0.124 56.261 56.400 -0.025 0.000 0.834 86 E CB 0.173 29.867 29.700 -0.010 0.000 0.772 86 E HN 0.418 nan 8.360 nan 0.000 0.479 87 N N 0.364 119.029 118.700 -0.059 0.000 2.374 87 N HA -0.051 4.689 4.740 -0.001 0.000 0.241 87 N C 0.387 175.890 175.510 -0.012 0.000 1.262 87 N CA 0.371 53.398 53.050 -0.039 0.000 0.880 87 N CB 0.814 39.248 38.487 -0.089 0.000 1.105 87 N HN 0.071 nan 8.380 nan 0.000 0.438 88 A N 0.969 123.814 122.820 0.042 0.000 2.072 88 A HA 0.101 4.421 4.320 -0.001 0.000 0.216 88 A C 0.175 177.852 177.584 0.154 0.000 1.156 88 A CA 0.703 52.791 52.037 0.085 0.000 0.701 88 A CB -0.105 18.951 19.000 0.093 0.000 0.816 88 A HN 0.559 nan 8.150 nan 0.000 0.458 89 F N -0.078 119.851 119.950 -0.034 0.000 2.588 89 F HA 0.511 5.038 4.527 -0.001 0.000 0.314 89 F C -1.682 174.090 175.800 -0.047 0.000 1.134 89 F CA -1.225 56.746 58.000 -0.047 0.000 0.961 89 F CB 1.421 40.378 39.000 -0.072 0.000 1.239 89 F HN -0.054 nan 8.300 nan 0.000 0.448 90 N N 3.353 121.441 118.700 -1.020 0.000 2.258 90 N HA 0.208 4.948 4.740 -0.001 0.000 0.299 90 N C -0.198 174.715 175.510 -0.996 0.000 1.047 90 N CA -0.421 52.235 53.050 -0.656 0.000 0.814 90 N CB 2.248 40.513 38.487 -0.370 0.000 1.413 90 N HN 0.578 nan 8.380 nan 0.000 0.478 91 S N 0.670 116.138 115.700 -0.387 0.000 2.481 91 S HA 0.054 4.524 4.470 -0.001 0.000 0.231 91 S C 0.234 174.923 174.600 0.149 0.000 0.996 91 S CA 0.597 58.671 58.200 -0.209 0.000 0.942 91 S CB -0.065 62.928 63.200 -0.344 0.000 0.768 91 S HN 0.510 nan 8.310 nan 0.000 0.520 92 F N 0.650 120.750 119.950 0.249 0.000 2.480 92 F HA 0.680 5.207 4.527 -0.001 0.000 0.329 92 F C 0.277 176.203 175.800 0.210 0.000 1.091 92 F CA -0.368 57.849 58.000 0.362 0.000 0.972 92 F CB 1.410 40.671 39.000 0.435 0.000 1.150 92 F HN 0.006 nan 8.300 nan 0.000 0.467 93 G N 4.394 112.788 108.800 -0.675 0.000 2.649 93 G HA2 0.641 4.601 3.960 -0.001 0.000 0.290 93 G HA3 0.641 4.601 3.960 -0.001 0.000 0.290 93 G C -1.978 172.440 174.900 -0.803 0.000 1.426 93 G CA -1.112 43.669 45.100 -0.531 0.000 0.794 93 G HN 0.640 nan 8.290 nan 0.000 0.483 94 R N -0.649 119.541 120.500 -0.516 0.000 2.725 94 R HA 0.823 5.162 4.340 -0.001 0.000 0.277 94 R C -1.274 174.563 176.300 -0.771 0.000 0.987 94 R CA -0.741 55.052 56.100 -0.511 0.000 0.901 94 R CB 2.277 32.547 30.300 -0.049 0.000 1.207 94 R HN 0.661 nan 8.270 nan 0.000 0.463 95 T N -0.444 113.659 114.554 -0.752 0.000 2.792 95 T HA 0.787 5.137 4.350 -0.001 0.000 0.303 95 T C -1.878 172.680 174.700 -0.236 0.000 1.310 95 T CA -0.351 61.286 62.100 -0.773 0.000 1.007 95 T CB 1.960 70.537 68.868 -0.485 0.000 1.335 95 T HN 0.754 nan 8.240 nan 0.000 0.504 96 A N 1.188 124.063 122.820 0.091 0.000 2.604 96 A HA 0.754 5.074 4.320 -0.001 0.000 0.295 96 A C -0.166 177.604 177.584 0.310 0.000 1.067 96 A CA -0.391 51.842 52.037 0.327 0.000 0.683 96 A CB 1.145 20.535 19.000 0.651 0.000 1.281 96 A HN 1.187 nan 8.150 nan 0.000 0.407 97 T N -0.055 114.684 114.554 0.309 0.000 2.897 97 T HA 0.541 4.890 4.350 -0.001 0.000 0.294 97 T C 0.594 175.352 174.700 0.097 0.000 1.004 97 T CA 0.341 62.592 62.100 0.250 0.000 1.106 97 T CB 0.524 69.553 68.868 0.268 0.000 0.949 97 T HN 1.584 nan 8.240 nan 0.000 0.520 98 T N 1.192 115.765 114.554 0.030 0.000 2.940 98 T HA 0.165 4.515 4.350 -0.001 0.000 0.309 98 T C 0.693 175.395 174.700 0.004 0.000 1.056 98 T CA -0.641 61.397 62.100 -0.103 0.000 1.137 98 T CB -0.020 68.832 68.868 -0.026 0.000 0.976 98 T HN 0.421 nan 8.240 nan 0.000 0.547 99 F N 1.360 121.329 119.950 0.033 0.000 2.365 99 F HA 0.034 4.560 4.527 -0.001 0.000 0.300 99 F C 2.033 177.848 175.800 0.025 0.000 1.090 99 F CA 0.263 58.276 58.000 0.022 0.000 1.408 99 F CB -0.744 38.256 39.000 0.001 0.000 1.060 99 F HN 0.723 nan 8.300 nan 0.000 0.534 100 D N 0.277 120.773 120.400 0.160 0.000 2.267 100 D HA 0.025 4.665 4.640 -0.001 0.000 0.258 100 D C 2.237 178.580 176.300 0.072 0.000 1.207 100 D CA 0.780 54.840 54.000 0.100 0.000 0.954 100 D CB -0.924 39.917 40.800 0.069 0.000 0.975 100 D HN 0.096 nan 8.370 nan 0.000 0.371 101 A N 0.306 123.154 122.820 0.048 0.000 1.978 101 A HA 0.155 4.475 4.320 -0.001 0.000 0.220 101 A C 1.972 179.570 177.584 0.024 0.000 1.170 101 A CA 2.542 54.597 52.037 0.030 0.000 0.636 101 A CB -1.250 17.761 19.000 0.017 0.000 0.810 101 A HN 0.939 nan 8.150 nan 0.000 0.448 102 G N -0.886 107.939 108.800 0.042 0.000 2.212 102 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.255 102 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.255 102 G C -0.171 174.744 174.900 0.026 0.000 1.062 102 G CA 0.577 45.706 45.100 0.048 0.000 0.815 102 G HN 0.923 nan 8.290 nan 0.000 0.497 103 E N 0.045 120.259 120.200 0.023 0.000 2.238 103 E HA 0.658 5.007 4.350 -0.001 0.000 0.267 103 E C 0.681 177.305 176.600 0.041 0.000 0.887 103 E CA -1.440 54.936 56.400 -0.040 0.000 0.769 103 E CB 1.267 30.910 29.700 -0.095 0.000 1.187 103 E HN 0.439 nan 8.360 nan 0.000 0.416 104 W N 2.494 123.797 121.300 0.004 0.000 2.576 104 W HA 0.718 5.378 4.660 -0.000 0.000 0.360 104 W C -0.983 175.513 176.519 -0.039 0.000 1.109 104 W CA -0.853 56.483 57.345 -0.016 0.000 1.237 104 W CB 0.713 30.158 29.460 -0.025 0.000 1.369 104 W HN 0.584 nan 8.180 nan 0.000 0.609 105 T N -0.307 114.402 114.554 0.258 0.000 2.923 105 T HA 0.624 4.974 4.350 -0.001 0.000 0.311 105 T C -1.945 172.788 174.700 0.055 0.000 1.183 105 T CA -0.716 61.414 62.100 0.051 0.000 1.020 105 T CB 2.086 70.902 68.868 -0.086 0.000 1.165 105 T HN 0.426 nan 8.240 nan 0.000 0.482 106 L N 2.062 123.248 121.223 -0.060 0.000 2.422 106 L HA 0.558 4.898 4.340 -0.001 0.000 0.264 106 L C -1.186 175.491 176.870 -0.321 0.000 0.984 106 L CA -0.532 54.240 54.840 -0.113 0.000 0.819 106 L CB 2.117 44.234 42.059 0.097 0.000 1.330 106 L HN 0.858 nan 8.230 nan 0.000 0.410 107 H N 2.694 121.799 119.070 0.057 0.000 2.685 107 H HA 0.569 5.124 4.556 -0.001 0.000 0.307 107 H C -0.507 174.868 175.328 0.078 0.000 1.017 107 H CA -0.166 55.932 56.048 0.083 0.000 1.237 107 H CB 1.858 31.671 29.762 0.084 0.000 1.409 107 H HN 0.589 nan 8.280 nan 0.000 0.488 108 T N 1.606 116.252 114.554 0.154 0.000 2.598 108 T HA 0.500 4.849 4.350 -0.001 0.000 0.289 108 T C -0.962 173.743 174.700 0.008 0.000 1.056 108 T CA -0.407 61.768 62.100 0.126 0.000 1.088 108 T CB 1.187 70.133 68.868 0.130 0.000 1.519 108 T HN 0.355 nan 8.240 nan 0.000 0.488 109 V N 0.388 120.278 119.914 -0.039 0.000 2.823 109 V HA 0.748 4.867 4.120 -0.001 0.000 0.312 109 V C -0.431 175.550 176.094 -0.189 0.000 1.072 109 V CA -1.081 61.084 62.300 -0.226 0.000 0.937 109 V CB 1.536 33.096 31.823 -0.438 0.000 1.013 109 V HN 0.923 nan 8.190 nan 0.000 0.430 110 K N 4.744 124.998 120.400 -0.243 0.000 2.416 110 K HA 0.377 4.697 4.320 -0.001 0.000 0.283 110 K C -2.285 174.108 176.600 -0.344 0.000 1.037 110 K CA -1.366 54.702 56.287 -0.365 0.000 0.995 110 K CB 0.743 32.953 32.500 -0.483 0.000 0.938 110 K HN 0.717 nan 8.250 nan 0.000 0.475 111 P HA 0.094 nan 4.420 nan 0.000 0.274 111 P C -0.245 176.871 177.300 -0.307 0.000 1.231 111 P CA -0.395 62.505 63.100 -0.333 0.000 0.790 111 P CB 1.094 32.602 31.700 -0.321 0.000 0.951 112 G N 1.005 109.617 108.800 -0.312 0.000 2.580 112 G HA2 0.379 4.339 3.960 -0.001 0.000 0.278 112 G HA3 0.379 4.339 3.960 -0.001 0.000 0.278 112 G C -0.428 174.348 174.900 -0.205 0.000 1.212 112 G CA -0.613 44.345 45.100 -0.236 0.000 0.939 112 G HN 0.361 nan 8.290 nan 0.000 0.513 113 V N -0.017 119.818 119.914 -0.130 0.000 2.715 113 V HA 0.377 4.497 4.120 -0.001 0.000 0.299 113 V C 0.659 176.713 176.094 -0.067 0.000 1.054 113 V CA -0.154 62.104 62.300 -0.070 0.000 1.077 113 V CB 0.935 32.739 31.823 -0.031 0.000 0.972 113 V HN 0.772 nan 8.190 nan 0.000 0.484 114 V N 2.907 122.814 119.914 -0.012 0.000 2.876 114 V HA 0.708 4.827 4.120 -0.001 0.000 0.312 114 V C -0.506 175.628 176.094 0.066 0.000 1.085 114 V CA -0.970 61.346 62.300 0.028 0.000 0.945 114 V CB 2.307 34.167 31.823 0.061 0.000 1.017 114 V HN 0.749 nan 8.190 nan 0.000 0.428 115 N N 3.547 122.279 118.700 0.053 0.000 2.508 115 N HA 0.381 5.120 4.740 -0.001 0.000 0.285 115 N C -0.171 175.366 175.510 0.044 0.000 1.144 115 N CA -0.300 52.775 53.050 0.042 0.000 0.978 115 N CB 1.211 39.714 38.487 0.027 0.000 1.180 115 N HN 1.043 nan 8.380 nan 0.000 0.484 116 N N -0.221 118.494 118.700 0.024 0.000 2.366 116 N HA 0.174 4.913 4.740 -0.001 0.000 0.277 116 N C 0.777 176.290 175.510 0.004 0.000 1.275 116 N CA -0.276 52.776 53.050 0.004 0.000 0.964 116 N CB -0.128 38.349 38.487 -0.017 0.000 1.167 116 N HN 0.419 nan 8.380 nan 0.000 0.568 117 A N -0.630 122.185 122.820 -0.008 0.000 1.972 117 A HA 0.034 4.354 4.320 -0.001 0.000 0.219 117 A C 1.977 179.561 177.584 0.000 0.000 1.169 117 A CA 2.022 54.057 52.037 -0.003 0.000 0.635 117 A CB -1.385 17.609 19.000 -0.010 0.000 0.810 117 A HN 0.890 nan 8.150 nan 0.000 0.446 118 A N -1.772 121.047 122.820 -0.002 0.000 2.252 118 A HA 0.407 4.727 4.320 -0.001 0.000 0.207 118 A C 1.758 179.344 177.584 0.003 0.000 1.194 118 A CA 1.165 53.202 52.037 0.000 0.000 0.809 118 A CB -1.067 17.932 19.000 -0.002 0.000 0.814 118 A HN 1.891 nan 8.150 nan 0.000 0.482 119 G N -1.738 107.065 108.800 0.006 0.000 2.159 119 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.256 119 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.256 119 G C 0.129 175.034 174.900 0.009 0.000 0.977 119 G CA 0.181 45.286 45.100 0.008 0.000 0.652 119 G HN 0.889 nan 8.290 nan 0.000 0.531 120 V N 2.100 122.019 119.914 0.009 0.000 2.439 120 V HA 0.547 4.667 4.120 -0.001 0.000 0.282 120 V C -1.531 174.574 176.094 0.018 0.000 1.039 120 V CA -1.790 60.516 62.300 0.010 0.000 0.913 120 V CB 1.642 33.469 31.823 0.006 0.000 0.983 120 V HN 0.184 nan 8.190 nan 0.000 0.460 121 P HA 0.298 nan 4.420 nan 0.000 0.276 121 P C -0.714 176.619 177.300 0.055 0.000 1.230 121 P CA -0.215 62.907 63.100 0.036 0.000 0.776 121 P CB 0.738 32.454 31.700 0.027 0.000 0.888 122 M N 1.967 121.619 119.600 0.087 0.000 2.409 122 M HA 0.514 4.993 4.480 -0.001 0.000 0.329 122 M C 0.743 177.165 176.300 0.203 0.000 1.180 122 M CA -0.810 54.572 55.300 0.136 0.000 1.053 122 M CB 1.562 34.243 32.600 0.134 0.000 1.586 122 M HN 0.323 nan 8.290 nan 0.000 0.461 123 A N 2.533 125.533 122.820 0.299 0.000 2.366 123 A HA 0.473 4.793 4.320 -0.001 0.000 0.249 123 A C -2.421 175.361 177.584 0.331 0.000 1.084 123 A CA -1.248 50.978 52.037 0.315 0.000 0.794 123 A CB -0.755 18.482 19.000 0.395 0.000 1.034 123 A HN 0.447 nan 8.150 nan 0.000 0.491 124 P HA 0.092 nan 4.420 nan 0.000 0.261 124 P C -0.575 176.770 177.300 0.073 0.000 1.173 124 P CA 1.101 64.243 63.100 0.071 0.000 0.760 124 P CB 0.162 31.881 31.700 0.032 0.000 0.783 125 H N 1.526 120.495 119.070 -0.168 0.000 3.042 125 H HA 0.522 5.078 4.556 -0.001 0.000 0.346 125 H C -1.472 173.696 175.328 -0.268 0.000 1.294 125 H CA -1.008 54.762 56.048 -0.462 0.000 1.141 125 H CB 0.773 29.980 29.762 -0.927 0.000 1.872 125 H HN 0.167 nan 8.280 nan 0.000 0.541 126 I N 2.247 122.668 120.570 -0.248 0.000 2.406 126 I HA 0.157 4.327 4.170 -0.001 0.000 0.290 126 I C -0.397 175.717 176.117 -0.006 0.000 0.999 126 I CA -0.833 60.384 61.300 -0.137 0.000 1.124 126 I CB 1.622 39.524 38.000 -0.163 0.000 1.289 126 I HN 0.391 nan 8.210 nan 0.000 0.441 127 N N 7.861 126.648 118.700 0.145 0.000 2.458 127 N HA 0.464 5.203 4.740 -0.001 0.000 0.270 127 N C -0.701 174.929 175.510 0.199 0.000 1.102 127 N CA 0.019 53.210 53.050 0.235 0.000 0.967 127 N CB 1.864 40.563 38.487 0.354 0.000 1.078 127 N HN 0.440 nan 8.380 nan 0.000 0.471 128 I N 0.922 121.609 120.570 0.195 0.000 2.509 128 I HA 0.210 4.380 4.170 -0.001 0.000 0.293 128 I C -0.161 176.088 176.117 0.221 0.000 1.020 128 I CA -0.591 60.790 61.300 0.135 0.000 1.088 128 I CB 1.880 39.920 38.000 0.066 0.000 1.267 128 I HN 0.212 nan 8.210 nan 0.000 0.430 129 S N 6.042 121.823 115.700 0.136 0.000 2.498 129 S HA 0.548 5.017 4.470 -0.001 0.000 0.317 129 S C -0.775 173.722 174.600 -0.173 0.000 1.090 129 S CA -0.457 57.772 58.200 0.049 0.000 1.089 129 S CB 1.628 64.922 63.200 0.157 0.000 0.997 129 S HN 0.390 nan 8.310 nan 0.000 0.470 130 L N 4.390 125.428 121.223 -0.308 0.000 2.307 130 L HA 0.756 5.095 4.340 -0.001 0.000 0.284 130 L C -1.747 174.835 176.870 -0.479 0.000 1.023 130 L CA -0.136 54.544 54.840 -0.267 0.000 0.810 130 L CB 0.222 42.207 42.059 -0.124 0.000 1.231 130 L HN 0.504 nan 8.230 nan 0.000 0.423 131 F N 4.321 124.305 119.950 0.057 0.000 2.563 131 F HA 0.930 5.457 4.527 -0.001 0.000 0.316 131 F C 0.251 176.108 175.800 0.096 0.000 1.076 131 F CA -0.133 57.934 58.000 0.110 0.000 0.921 131 F CB 2.043 41.181 39.000 0.230 0.000 1.209 131 F HN 0.761 nan 8.300 nan 0.000 0.462 132 A N 1.795 124.748 122.820 0.220 0.000 2.522 132 A HA 0.517 4.837 4.320 -0.001 0.000 0.294 132 A C -1.187 176.429 177.584 0.054 0.000 1.001 132 A CA -1.098 51.013 52.037 0.124 0.000 0.642 132 A CB 0.999 20.058 19.000 0.099 0.000 1.326 132 A HN 0.842 nan 8.150 nan 0.000 0.435 133 R N 0.383 120.893 120.500 0.016 0.000 2.538 133 R HA 0.384 4.724 4.340 -0.001 0.000 0.282 133 R C 1.162 177.455 176.300 -0.012 0.000 1.009 133 R CA 1.909 57.993 56.100 -0.025 0.000 1.063 133 R CB -0.018 30.245 30.300 -0.062 0.000 0.945 133 R HN 2.525 nan 8.270 nan 0.000 0.414 134 G N 3.832 112.621 108.800 -0.019 0.000 2.217 134 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.246 134 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.246 134 G C 0.156 175.039 174.900 -0.029 0.000 0.990 134 G CA 0.126 45.215 45.100 -0.019 0.000 0.627 134 G HN 0.574 nan 8.290 nan 0.000 0.522 135 I N 1.974 122.528 120.570 -0.026 0.000 2.330 135 I HA 0.250 4.420 4.170 -0.001 0.000 0.286 135 I C 0.928 177.026 176.117 -0.032 0.000 1.025 135 I CA -0.900 60.367 61.300 -0.054 0.000 1.197 135 I CB 1.212 39.169 38.000 -0.071 0.000 1.358 135 I HN -0.050 nan 8.210 nan 0.000 0.467 136 N N 5.152 123.824 118.700 -0.048 0.000 2.142 136 N HA 0.039 4.779 4.740 -0.001 0.000 0.186 136 N C 0.283 175.783 175.510 -0.015 0.000 1.023 136 N CA 1.300 54.334 53.050 -0.027 0.000 0.852 136 N CB 0.534 38.998 38.487 -0.038 0.000 0.998 136 N HN 0.526 nan 8.380 nan 0.000 0.424 137 I N 1.586 122.111 120.570 -0.074 0.000 2.533 137 I HA 0.083 4.253 4.170 -0.001 0.000 0.290 137 I C -0.164 175.799 176.117 -0.257 0.000 1.056 137 I CA -0.916 60.317 61.300 -0.113 0.000 1.057 137 I CB 1.294 39.194 38.000 -0.167 0.000 1.240 137 I HN 0.161 nan 8.210 nan 0.000 0.423 138 H N 6.644 125.513 119.070 -0.335 0.000 2.929 138 H HA 0.174 4.729 4.556 -0.001 0.000 0.358 138 H C -1.341 173.592 175.328 -0.658 0.000 1.111 138 H CA -0.135 55.517 56.048 -0.660 0.000 1.409 138 H CB 0.393 29.361 29.762 -1.323 0.000 1.373 138 H HN 0.482 nan 8.280 nan 0.000 0.610 139 L N 2.824 123.678 121.223 -0.615 0.000 2.317 139 L HA 0.257 4.596 4.340 -0.001 0.000 0.281 139 L C 0.249 176.938 176.870 -0.301 0.000 1.024 139 L CA -0.687 53.807 54.840 -0.577 0.000 0.810 139 L CB 1.176 42.701 42.059 -0.890 0.000 1.240 139 L HN 0.579 nan 8.230 nan 0.000 0.427 140 H N 1.252 120.345 119.070 0.038 0.000 2.459 140 H HA 0.495 5.051 4.556 -0.001 0.000 0.332 140 H C -0.405 175.194 175.328 0.453 0.000 1.094 140 H CA -0.250 55.959 56.048 0.269 0.000 1.224 140 H CB 2.316 32.289 29.762 0.353 0.000 1.449 140 H HN 0.520 nan 8.280 nan 0.000 0.484 141 T N 1.922 116.816 114.554 0.567 0.000 2.696 141 T HA 0.553 4.902 4.350 -0.001 0.000 0.291 141 T C -0.921 174.048 174.700 0.448 0.000 1.095 141 T CA -0.762 61.615 62.100 0.461 0.000 1.026 141 T CB 1.893 70.959 68.868 0.329 0.000 1.390 141 T HN 0.606 nan 8.240 nan 0.000 0.513 142 R N 1.054 121.776 120.500 0.371 0.000 2.604 142 R HA 0.537 4.877 4.340 -0.001 0.000 0.281 142 R C -1.471 174.757 176.300 -0.120 0.000 1.020 142 R CA -0.718 55.476 56.100 0.156 0.000 0.899 142 R CB 1.998 32.438 30.300 0.233 0.000 1.205 142 R HN 0.530 nan 8.270 nan 0.000 0.450 143 L N 3.634 124.567 121.223 -0.484 0.000 2.272 143 L HA 0.504 4.844 4.340 -0.001 0.000 0.289 143 L C -1.425 174.984 176.870 -0.769 0.000 1.032 143 L CA -0.475 53.807 54.840 -0.930 0.000 0.810 143 L CB 0.506 41.890 42.059 -1.126 0.000 1.205 143 L HN 0.564 nan 8.230 nan 0.000 0.422 144 Y N 3.669 123.648 120.300 -0.535 0.000 2.567 144 Y HA 0.558 5.108 4.550 -0.001 0.000 0.333 144 Y C -0.559 175.031 175.900 -0.518 0.000 1.106 144 Y CA -0.369 57.509 58.100 -0.370 0.000 1.157 144 Y CB 1.675 40.086 38.460 -0.082 0.000 1.277 144 Y HN 0.366 nan 8.280 nan 0.000 0.490 145 F N 0.668 120.648 119.950 0.050 0.000 2.480 145 F HA 0.231 4.758 4.527 -0.000 0.000 0.329 145 F C 1.043 176.903 175.800 0.101 0.000 1.091 145 F CA -1.313 56.662 58.000 -0.042 0.000 0.972 145 F CB 0.944 39.751 39.000 -0.322 0.000 1.150 145 F HN 0.555 nan 8.300 nan 0.000 0.467 146 D N 0.285 120.892 120.400 0.345 0.000 2.264 146 D HA -0.194 4.446 4.640 -0.001 0.000 0.208 146 D C 0.814 177.244 176.300 0.216 0.000 0.966 146 D CA 1.197 55.346 54.000 0.249 0.000 0.864 146 D CB -0.520 40.412 40.800 0.220 0.000 0.933 146 D HN 0.607 nan 8.370 nan 0.000 0.499 147 D N -0.189 120.372 120.400 0.267 0.000 2.336 147 D HA -0.028 4.612 4.640 -0.001 0.000 0.228 147 D C 0.377 176.755 176.300 0.130 0.000 1.120 147 D CA -0.015 54.094 54.000 0.182 0.000 0.839 147 D CB -0.077 40.840 40.800 0.195 0.000 0.932 147 D HN 0.100 nan 8.370 nan 0.000 0.509 148 E N -0.147 120.139 120.200 0.144 0.000 2.968 148 E HA 0.293 4.643 4.350 -0.001 0.000 0.202 148 E C 1.322 177.982 176.600 0.101 0.000 0.979 148 E CA -0.129 56.340 56.400 0.114 0.000 1.192 148 E CB 0.918 30.713 29.700 0.157 0.000 1.059 148 E HN 0.263 nan 8.360 nan 0.000 0.470 149 A N 1.089 123.961 122.820 0.087 0.000 1.915 149 A HA -0.331 3.988 4.320 -0.001 0.000 0.220 149 A C 2.100 179.708 177.584 0.040 0.000 1.198 149 A CA 1.859 53.932 52.037 0.060 0.000 0.647 149 A CB -0.367 18.665 19.000 0.053 0.000 0.825 149 A HN 0.270 nan 8.150 nan 0.000 0.456 150 Q N -1.021 118.801 119.800 0.037 0.000 2.084 150 Q HA -0.093 4.246 4.340 -0.001 0.000 0.202 150 Q C 2.466 178.482 176.000 0.027 0.000 0.978 150 Q CA 1.460 57.278 55.803 0.026 0.000 0.844 150 Q CB -0.394 28.357 28.738 0.021 0.000 0.898 150 Q HN 0.718 nan 8.270 nan 0.000 0.426 151 A N 1.584 124.429 122.820 0.042 0.000 1.898 151 A HA -0.188 4.131 4.320 -0.001 0.000 0.216 151 A C 1.763 179.377 177.584 0.050 0.000 1.181 151 A CA 1.411 53.480 52.037 0.053 0.000 0.620 151 A CB -0.450 18.594 19.000 0.073 0.000 0.819 151 A HN 0.292 nan 8.150 nan 0.000 0.442 152 N N 0.892 119.620 118.700 0.046 0.000 2.149 152 N HA -0.136 4.604 4.740 -0.001 0.000 0.188 152 N C 1.780 177.256 175.510 -0.056 0.000 1.019 152 N CA 1.560 54.597 53.050 -0.022 0.000 0.857 152 N CB -0.630 37.837 38.487 -0.033 0.000 0.997 152 N HN 0.482 nan 8.380 nan 0.000 0.426 153 A N 1.036 123.842 122.820 -0.023 0.000 2.019 153 A HA -0.107 4.212 4.320 -0.001 0.000 0.219 153 A C 1.901 179.472 177.584 -0.022 0.000 1.164 153 A CA 1.339 53.361 52.037 -0.024 0.000 0.644 153 A CB -0.180 18.815 19.000 -0.008 0.000 0.805 153 A HN 0.307 nan 8.150 nan 0.000 0.449 154 K N -1.582 118.811 120.400 -0.011 0.000 2.353 154 K HA 0.142 4.461 4.320 -0.001 0.000 0.195 154 K C 0.258 176.856 176.600 -0.003 0.000 1.031 154 K CA -0.187 56.097 56.287 -0.004 0.000 1.079 154 K CB 0.004 32.508 32.500 0.007 0.000 0.857 154 K HN 0.373 nan 8.250 nan 0.000 0.535 155 C N 3.989 123.283 119.300 -0.010 0.000 2.633 155 C HA 0.074 4.534 4.460 -0.001 0.000 0.415 155 C C -0.881 174.096 174.990 -0.021 0.000 1.393 155 C CA -1.736 57.282 59.018 0.002 0.000 1.700 155 C CB 0.443 28.175 27.740 -0.013 0.000 2.541 155 C HN 0.342 nan 8.230 nan 0.000 0.603 156 P HA -0.091 nan 4.420 nan 0.000 0.218 156 P C 1.589 178.868 177.300 -0.034 0.000 1.149 156 P CA 1.351 64.439 63.100 -0.020 0.000 0.817 156 P CB 0.003 31.693 31.700 -0.017 0.000 0.785 157 V N 0.032 119.917 119.914 -0.048 0.000 2.270 157 V HA -0.188 3.932 4.120 -0.001 0.000 0.245 157 V C 2.615 178.691 176.094 -0.030 0.000 1.043 157 V CA 1.407 63.658 62.300 -0.082 0.000 1.014 157 V CB -1.305 30.428 31.823 -0.150 0.000 0.645 157 V HN -0.001 nan 8.190 nan 0.000 0.447 158 L N 0.784 121.970 121.223 -0.062 0.000 2.127 158 L HA -0.120 4.219 4.340 -0.001 0.000 0.211 158 L C 2.083 178.926 176.870 -0.045 0.000 1.089 158 L CA 1.749 56.527 54.840 -0.104 0.000 0.757 158 L CB -0.980 40.870 42.059 -0.348 0.000 0.899 158 L HN 0.375 nan 8.230 nan 0.000 0.434 159 N N -0.969 117.708 118.700 -0.038 0.000 2.550 159 N HA -0.057 4.683 4.740 -0.001 0.000 0.186 159 N C 1.749 177.261 175.510 0.004 0.000 1.110 159 N CA 0.591 53.630 53.050 -0.019 0.000 0.912 159 N CB 0.082 38.556 38.487 -0.021 0.000 0.968 159 N HN 0.397 nan 8.380 nan 0.000 0.448 160 L N 0.601 121.837 121.223 0.021 0.000 2.240 160 L HA 0.123 4.463 4.340 -0.001 0.000 0.211 160 L C 0.586 177.498 176.870 0.070 0.000 1.106 160 L CA 0.285 55.152 54.840 0.045 0.000 0.793 160 L CB 0.014 42.100 42.059 0.046 0.000 0.927 160 L HN 0.001 nan 8.230 nan 0.000 0.446 161 I N 0.642 121.259 120.570 0.079 0.000 2.471 161 I HA -0.089 4.081 4.170 -0.001 0.000 0.294 161 I C 1.475 177.608 176.117 0.027 0.000 1.123 161 I CA 0.179 61.518 61.300 0.065 0.000 1.336 161 I CB 0.447 38.479 38.000 0.055 0.000 1.430 161 I HN 0.206 nan 8.210 nan 0.000 0.533 162 E N 3.943 124.158 120.200 0.026 0.000 2.108 162 E HA -0.229 4.121 4.350 -0.001 0.000 0.203 162 E C 0.456 177.058 176.600 0.003 0.000 1.022 162 E CA 1.310 57.718 56.400 0.014 0.000 0.823 162 E CB 0.187 29.896 29.700 0.014 0.000 0.744 162 E HN 0.561 nan 8.360 nan 0.000 0.456 163 Q N -0.442 119.357 119.800 -0.002 0.000 2.368 163 Q HA 0.133 4.473 4.340 -0.001 0.000 0.256 163 Q C -1.974 174.017 176.000 -0.015 0.000 0.980 163 Q CA -1.800 53.998 55.803 -0.009 0.000 0.887 163 Q CB 1.415 30.146 28.738 -0.012 0.000 1.221 163 Q HN 0.035 nan 8.270 nan 0.000 0.458 164 P HA -0.232 nan 4.420 nan 0.000 0.216 164 P C 0.707 177.994 177.300 -0.022 0.000 1.154 164 P CA 1.529 64.618 63.100 -0.018 0.000 0.865 164 P CB 0.485 32.176 31.700 -0.015 0.000 0.789 165 Q N -1.022 118.765 119.800 -0.021 0.000 2.291 165 Q HA -0.101 4.239 4.340 -0.001 0.000 0.206 165 Q C 2.036 178.016 176.000 -0.032 0.000 0.976 165 Q CA 1.248 57.037 55.803 -0.024 0.000 0.875 165 Q CB -0.668 28.056 28.738 -0.024 0.000 0.927 165 Q HN 0.341 nan 8.270 nan 0.000 0.450 166 R N 0.010 120.488 120.500 -0.036 0.000 2.161 166 R HA 0.117 4.456 4.340 -0.001 0.000 0.213 166 R C 2.028 178.297 176.300 -0.051 0.000 1.055 166 R CA 0.505 56.574 56.100 -0.052 0.000 0.996 166 R CB -0.004 30.262 30.300 -0.057 0.000 0.901 166 R HN 0.225 nan 8.270 nan 0.000 0.456 167 R N 1.122 121.599 120.500 -0.039 0.000 2.120 167 R HA -0.127 4.213 4.340 -0.001 0.000 0.234 167 R C 1.745 178.027 176.300 -0.031 0.000 1.123 167 R CA 1.268 57.342 56.100 -0.043 0.000 0.975 167 R CB -0.131 30.134 30.300 -0.058 0.000 0.866 167 R HN 0.392 nan 8.270 nan 0.000 0.446 168 E N 0.187 120.375 120.200 -0.019 0.000 2.338 168 E HA -0.125 4.225 4.350 -0.001 0.000 0.197 168 E C 1.809 178.426 176.600 0.027 0.000 1.007 168 E CA 1.505 57.908 56.400 0.005 0.000 0.849 168 E CB -0.124 29.575 29.700 -0.001 0.000 0.774 168 E HN 0.469 nan 8.360 nan 0.000 0.506 169 T N -0.585 113.969 114.554 0.000 0.000 2.962 169 T HA -0.051 4.299 4.350 -0.001 0.000 0.270 169 T C 1.780 176.545 174.700 0.108 0.000 1.088 169 T CA 0.568 62.659 62.100 -0.016 0.000 1.127 169 T CB -0.147 68.659 68.868 -0.103 0.000 0.883 169 T HN 0.110 nan 8.240 nan 0.000 0.493 170 L N -0.050 121.277 121.223 0.175 0.000 2.592 170 L HA 0.445 4.785 4.340 -0.001 0.000 0.227 170 L C 0.339 177.425 176.870 0.359 0.000 1.127 170 L CA -0.045 55.011 54.840 0.360 0.000 0.884 170 L CB -0.088 42.129 42.059 0.263 0.000 1.065 170 L HN 0.273 nan 8.230 nan 0.000 0.457 171 I N 0.873 121.604 120.570 0.267 0.000 2.297 171 I HA 0.256 4.426 4.170 -0.001 0.000 0.291 171 I C 0.689 176.962 176.117 0.259 0.000 1.033 171 I CA -0.289 61.134 61.300 0.204 0.000 1.253 171 I CB 1.349 39.427 38.000 0.130 0.000 1.396 171 I HN -0.046 nan 8.210 nan 0.000 0.476 172 A N 5.326 128.266 122.820 0.199 0.000 2.425 172 A HA 0.592 4.912 4.320 -0.001 0.000 0.249 172 A C 0.388 178.167 177.584 0.324 0.000 1.084 172 A CA -0.450 51.755 52.037 0.279 0.000 0.781 172 A CB 0.169 19.234 19.000 0.108 0.000 1.019 172 A HN 0.715 nan 8.150 nan 0.000 0.490 173 K N 2.810 123.384 120.400 0.290 0.000 2.253 173 K HA 0.432 4.751 4.320 -0.001 0.000 0.277 173 K C 0.185 176.900 176.600 0.191 0.000 1.053 173 K CA -0.522 55.897 56.287 0.219 0.000 0.892 173 K CB 0.362 32.938 32.500 0.126 0.000 1.102 173 K HN 0.909 nan 8.250 nan 0.000 0.469 174 R N 1.202 121.793 120.500 0.152 0.000 2.590 174 R HA 0.431 4.770 4.340 -0.001 0.000 0.274 174 R C 0.195 176.408 176.300 -0.145 0.000 1.061 174 R CA 0.808 56.798 56.100 -0.185 0.000 1.081 174 R CB -0.122 30.056 30.300 -0.205 0.000 0.984 174 R HN 1.052 nan 8.270 nan 0.000 0.448 175 C N 0.270 119.434 119.300 -0.227 0.000 3.266 175 C HA 0.598 5.057 4.460 -0.001 0.000 0.369 175 C C -1.182 173.721 174.990 -0.145 0.000 1.580 175 C CA -1.016 57.924 59.018 -0.129 0.000 1.165 175 C CB 1.268 28.966 27.740 -0.070 0.000 1.835 175 C HN 0.910 nan 8.230 nan 0.000 0.433 176 E N -0.224 119.925 120.200 -0.086 0.000 2.266 176 E HA 0.737 5.087 4.350 -0.001 0.000 0.268 176 E C -1.796 174.780 176.600 -0.040 0.000 0.879 176 E CA -0.532 55.828 56.400 -0.065 0.000 0.762 176 E CB 2.277 31.948 29.700 -0.048 0.000 1.199 176 E HN 0.652 nan 8.360 nan 0.000 0.422 177 V N 4.813 124.711 119.914 -0.026 0.000 2.447 177 V HA 0.208 4.328 4.120 -0.001 0.000 0.292 177 V C -0.707 175.391 176.094 0.006 0.000 1.021 177 V CA -0.541 61.754 62.300 -0.009 0.000 0.850 177 V CB 1.574 33.392 31.823 -0.009 0.000 1.005 177 V HN 0.950 nan 8.190 nan 0.000 0.426 178 D N 4.275 124.678 120.400 0.005 0.000 2.870 178 D HA -0.188 4.451 4.640 -0.001 0.000 0.228 178 D C 1.278 177.582 176.300 0.007 0.000 1.147 178 D CA 1.489 55.495 54.000 0.010 0.000 0.757 178 D CB -0.946 39.868 40.800 0.023 0.000 1.091 178 D HN 1.407 nan 8.370 nan 0.000 0.429 179 G N 0.149 108.948 108.800 -0.002 0.000 2.168 179 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.263 179 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.263 179 G C 0.288 175.185 174.900 -0.005 0.000 0.977 179 G CA 1.064 46.160 45.100 -0.006 0.000 0.659 179 G HN 0.604 nan 8.290 nan 0.000 0.533 180 K N 0.505 120.906 120.400 0.002 0.000 2.118 180 K HA 0.578 4.897 4.320 -0.001 0.000 0.254 180 K C 0.199 176.790 176.600 -0.015 0.000 0.961 180 K CA -0.285 56.008 56.287 0.011 0.000 0.876 180 K CB 0.749 33.276 32.500 0.044 0.000 1.077 180 K HN 0.028 nan 8.250 nan 0.000 0.440 181 T N 1.781 116.326 114.554 -0.015 0.000 2.799 181 T HA 0.375 4.725 4.350 -0.001 0.000 0.296 181 T C -0.464 174.190 174.700 -0.076 0.000 0.947 181 T CA -0.413 61.638 62.100 -0.082 0.000 1.141 181 T CB 0.878 69.705 68.868 -0.068 0.000 0.891 181 T HN 0.584 nan 8.240 nan 0.000 0.533 182 A N 3.365 126.071 122.820 -0.189 0.000 2.435 182 A HA 0.784 5.104 4.320 -0.001 0.000 0.304 182 A C -1.685 175.736 177.584 -0.271 0.000 1.064 182 A CA -0.914 51.058 52.037 -0.108 0.000 0.727 182 A CB 1.264 20.232 19.000 -0.054 0.000 1.284 182 A HN 0.749 nan 8.150 nan 0.000 0.415 183 Y N 0.102 120.453 120.300 0.085 0.000 2.391 183 Y HA 0.646 5.196 4.550 -0.000 0.000 0.341 183 Y C 0.287 176.220 175.900 0.055 0.000 0.965 183 Y CA -0.554 57.617 58.100 0.118 0.000 1.067 183 Y CB 1.961 40.554 38.460 0.223 0.000 1.199 183 Y HN 0.784 nan 8.280 nan 0.000 0.450 184 R N 3.331 123.949 120.500 0.196 0.000 2.255 184 R HA 0.550 4.890 4.340 -0.001 0.000 0.326 184 R C -2.046 174.380 176.300 0.211 0.000 0.986 184 R CA -0.452 55.704 56.100 0.094 0.000 0.847 184 R CB 0.514 30.831 30.300 0.029 0.000 1.111 184 R HN 0.663 nan 8.270 nan 0.000 0.452 185 F N 4.663 124.613 119.950 0.000 0.000 2.646 185 F HA 0.354 4.880 4.527 -0.001 0.000 0.364 185 F C -1.296 174.603 175.800 0.166 0.000 1.137 185 F CA -0.961 57.102 58.000 0.107 0.000 1.085 185 F CB 1.095 40.203 39.000 0.181 0.000 1.331 185 F HN 0.529 nan 8.300 nan 0.000 0.472 186 D N 6.478 126.729 120.400 -0.248 0.000 2.198 186 D HA 0.405 5.045 4.640 -0.001 0.000 0.245 186 D C -0.111 175.990 176.300 -0.332 0.000 1.079 186 D CA 0.195 54.119 54.000 -0.127 0.000 0.854 186 D CB 2.126 42.956 40.800 0.051 0.000 1.148 186 D HN 0.401 nan 8.370 nan 0.000 0.456 187 I N 2.422 122.940 120.570 -0.086 0.000 2.377 187 I HA 0.303 4.472 4.170 -0.001 0.000 0.293 187 I C 0.408 176.606 176.117 0.134 0.000 0.987 187 I CA -0.700 60.566 61.300 -0.056 0.000 1.185 187 I CB 1.115 39.175 38.000 0.101 0.000 1.341 187 I HN -0.046 nan 8.210 nan 0.000 0.455 188 R N 6.701 127.249 120.500 0.079 0.000 2.320 188 R HA 0.434 4.773 4.340 -0.001 0.000 0.319 188 R C 0.540 176.948 176.300 0.180 0.000 0.969 188 R CA -0.523 55.655 56.100 0.130 0.000 0.857 188 R CB 1.550 31.857 30.300 0.011 0.000 1.160 188 R HN 0.696 nan 8.270 nan 0.000 0.491 189 I N 0.781 121.497 120.570 0.242 0.000 2.394 189 I HA -0.204 3.965 4.170 -0.001 0.000 0.251 189 I C 0.947 177.198 176.117 0.224 0.000 1.136 189 I CA 1.454 62.931 61.300 0.296 0.000 1.425 189 I CB 0.145 38.217 38.000 0.121 0.000 1.079 189 I HN 0.503 nan 8.210 nan 0.000 0.425 190 Q N -0.489 119.387 119.800 0.126 0.000 2.391 190 Q HA 0.470 4.810 4.340 -0.001 0.000 0.279 190 Q C -0.312 175.707 176.000 0.032 0.000 1.028 190 Q CA 0.086 55.932 55.803 0.073 0.000 0.836 190 Q CB 2.151 30.917 28.738 0.046 0.000 1.414 190 Q HN 0.272 nan 8.270 nan 0.000 0.397 191 G N 2.120 110.928 108.800 0.013 0.000 2.527 191 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.227 191 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.227 191 G C -0.714 174.170 174.900 -0.027 0.000 1.291 191 G CA -0.131 44.962 45.100 -0.012 0.000 0.904 191 G HN 0.707 nan 8.290 nan 0.000 0.577 192 E N 1.751 121.926 120.200 -0.042 0.000 2.606 192 E HA 0.329 4.679 4.350 -0.001 0.000 0.248 192 E C 1.404 177.963 176.600 -0.069 0.000 1.005 192 E CA 1.431 57.798 56.400 -0.055 0.000 0.946 192 E CB -0.597 29.064 29.700 -0.065 0.000 0.928 192 E HN 2.313 nan 8.360 nan 0.000 0.494 193 G N 4.104 112.865 108.800 -0.067 0.000 2.176 193 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.252 193 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.252 193 G C 0.131 174.978 174.900 -0.088 0.000 1.024 193 G CA 0.516 45.568 45.100 -0.080 0.000 0.755 193 G HN 0.683 nan 8.290 nan 0.000 0.507 194 E N 0.847 121.005 120.200 -0.069 0.000 2.529 194 E HA 0.236 4.585 4.350 -0.001 0.000 0.259 194 E C 0.650 177.148 176.600 -0.171 0.000 0.966 194 E CA 0.490 56.850 56.400 -0.067 0.000 0.937 194 E CB 0.238 29.927 29.700 -0.019 0.000 0.923 194 E HN 0.252 nan 8.360 nan 0.000 0.468 195 T N 3.361 117.743 114.554 -0.288 0.000 2.919 195 T HA 0.101 4.451 4.350 -0.001 0.000 0.302 195 T C -0.115 174.077 174.700 -0.846 0.000 1.031 195 T CA -0.698 61.086 62.100 -0.526 0.000 1.127 195 T CB 0.979 69.470 68.868 -0.628 0.000 0.952 195 T HN 0.266 nan 8.240 nan 0.000 0.540 196 V N 4.257 123.792 119.914 -0.633 0.000 2.572 196 V HA 0.241 4.361 4.120 -0.001 0.000 0.291 196 V C -0.308 175.219 176.094 -0.944 0.000 1.039 196 V CA 0.137 62.055 62.300 -0.636 0.000 1.055 196 V CB -0.457 31.082 31.823 -0.472 0.000 0.969 196 V HN 0.627 nan 8.190 nan 0.000 0.482 197 F N 4.344 124.073 119.950 -0.369 0.000 2.508 197 F HA 0.735 5.262 4.527 -0.000 0.000 0.325 197 F C -0.195 175.425 175.800 -0.300 0.000 1.090 197 F CA -0.868 56.961 58.000 -0.286 0.000 0.945 197 F CB 1.440 40.368 39.000 -0.120 0.000 1.156 197 F HN 0.249 nan 8.300 nan 0.000 0.463 198 F N 0.306 120.449 119.950 0.322 0.000 2.557 198 F HA 0.525 5.051 4.527 -0.001 0.000 0.336 198 F C -0.365 175.540 175.800 0.175 0.000 1.058 198 F CA -1.043 57.107 58.000 0.250 0.000 0.988 198 F CB 1.240 40.437 39.000 0.327 0.000 1.275 198 F HN 0.270 nan 8.300 nan 0.000 0.488 199 D N 0.450 121.060 120.400 0.351 0.000 2.757 199 D HA 0.540 5.180 4.640 -0.001 0.000 0.249 199 D C -1.303 175.059 176.300 0.104 0.000 1.168 199 D CA -0.229 53.812 54.000 0.069 0.000 0.870 199 D CB 1.124 41.957 40.800 0.055 0.000 1.411 199 D HN 0.278 nan 8.370 nan 0.000 0.525 200 F N 0.000 119.956 119.950 0.010 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.973 58.000 -0.044 0.000 1.383 200 F CB 0.000 38.932 39.000 -0.113 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574