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 3pcd_1_D 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 0.004 0.000 1.155 1 P CA 0.000 63.102 63.100 0.004 0.000 0.800 1 P CB 0.000 31.703 31.700 0.004 0.000 0.726 2 I N 1.469 122.042 120.570 0.004 0.000 2.496 2 I HA 0.232 4.402 4.170 -0.000 0.000 0.285 2 I C 0.415 176.535 176.117 0.004 0.000 1.080 2 I CA -0.027 61.276 61.300 0.004 0.000 1.404 2 I CB 0.135 38.137 38.000 0.005 0.000 1.403 2 I HN 0.257 nan 8.210 nan 0.000 0.539 3 E N 5.879 126.081 120.200 0.004 0.000 2.222 3 E HA 0.463 4.813 4.350 -0.000 0.000 0.267 3 E C -0.657 175.946 176.600 0.004 0.000 0.884 3 E CA -0.860 55.542 56.400 0.004 0.000 0.764 3 E CB 2.771 32.473 29.700 0.004 0.000 1.169 3 E HN 0.177 nan 8.360 nan 0.000 0.413 4 L N 1.143 122.369 121.223 0.005 0.000 2.635 4 L HA 0.427 4.767 4.340 -0.000 0.000 0.250 4 L C 0.415 177.288 176.870 0.004 0.000 1.117 4 L CA -0.809 54.033 54.840 0.005 0.000 0.834 4 L CB 0.092 42.155 42.059 0.006 0.000 1.544 4 L HN 0.439 nan 8.230 nan 0.000 0.511 5 L N 1.765 122.991 121.223 0.004 0.000 2.416 5 L HA 0.219 4.559 4.340 -0.000 0.000 0.272 5 L C -1.816 175.057 176.870 0.005 0.000 1.161 5 L CA -1.636 53.206 54.840 0.003 0.000 0.845 5 L CB -0.133 41.928 42.059 0.003 0.000 1.119 5 L HN 0.446 nan 8.230 nan 0.000 0.464 6 P HA 0.101 nan 4.420 nan 0.000 0.275 6 P C -0.531 176.773 177.300 0.007 0.000 1.228 6 P CA -0.454 62.649 63.100 0.005 0.000 0.786 6 P CB 0.601 32.303 31.700 0.004 0.000 0.927 7 E N 0.806 121.012 120.200 0.009 0.000 2.373 7 E HA 0.092 4.442 4.350 -0.000 0.000 0.267 7 E C -0.488 176.119 176.600 0.012 0.000 1.032 7 E CA -0.319 56.089 56.400 0.013 0.000 0.889 7 E CB 0.417 30.128 29.700 0.018 0.000 0.984 7 E HN 0.345 nan 8.360 nan 0.000 0.425 8 T N 6.155 120.716 114.554 0.013 0.000 2.867 8 T HA 0.102 4.452 4.350 -0.000 0.000 0.297 8 T C -2.203 172.508 174.700 0.018 0.000 0.989 8 T CA -0.918 61.189 62.100 0.012 0.000 1.159 8 T CB 0.355 69.228 68.868 0.009 0.000 0.928 8 T HN 0.392 nan 8.240 nan 0.000 0.538 9 P HA 0.174 nan 4.420 nan 0.000 0.268 9 P C -0.103 177.212 177.300 0.025 0.000 1.204 9 P CA -0.288 62.822 63.100 0.016 0.000 0.768 9 P CB 0.503 32.208 31.700 0.008 0.000 0.842 10 S N 2.438 118.159 115.700 0.035 0.000 2.593 10 S HA 0.238 4.708 4.470 -0.000 0.000 0.269 10 S C -0.451 174.172 174.600 0.039 0.000 1.334 10 S CA -0.293 57.942 58.200 0.057 0.000 1.015 10 S CB -0.013 63.235 63.200 0.080 0.000 0.912 10 S HN 0.339 nan 8.310 nan 0.000 0.541 11 Q N 0.996 120.827 119.800 0.051 0.000 2.462 11 Q HA 0.256 4.596 4.340 -0.000 0.000 0.285 11 Q C -0.513 175.517 176.000 0.050 0.000 1.035 11 Q CA -0.647 55.175 55.803 0.032 0.000 0.799 11 Q CB 1.497 30.245 28.738 0.016 0.000 1.452 11 Q HN 0.799 nan 8.270 nan 0.000 0.404 12 T N -0.008 114.564 114.554 0.030 0.000 2.908 12 T HA 0.115 4.465 4.350 -0.000 0.000 0.325 12 T C 1.183 175.904 174.700 0.036 0.000 1.092 12 T CA 0.888 63.010 62.100 0.037 0.000 1.125 12 T CB 0.467 69.338 68.868 0.005 0.000 1.016 12 T HN 0.636 nan 8.240 nan 0.000 0.550 13 A N 3.200 126.056 122.820 0.060 0.000 2.066 13 A HA 0.476 4.796 4.320 -0.000 0.000 0.218 13 A C 1.448 179.001 177.584 -0.051 0.000 1.157 13 A CA 1.065 53.103 52.037 0.003 0.000 0.670 13 A CB -1.340 17.677 19.000 0.028 0.000 0.804 13 A HN 2.009 nan 8.150 nan 0.000 0.453 14 G N -1.411 107.357 108.800 -0.053 0.000 2.795 14 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.664 14 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.664 14 G C -1.362 173.417 174.900 -0.200 0.000 1.381 14 G CA -0.184 44.849 45.100 -0.112 0.000 0.853 14 G HN 0.192 nan 8.290 nan 0.000 0.545 15 P HA 0.008 nan 4.420 nan 0.000 0.229 15 P C 0.445 177.369 177.300 -0.627 0.000 1.160 15 P CA 1.413 64.186 63.100 -0.546 0.000 0.777 15 P CB 0.002 31.254 31.700 -0.747 0.000 0.814 16 Y N -1.336 118.922 120.300 -0.070 0.000 2.720 16 Y HA 0.201 4.751 4.550 -0.000 0.000 0.277 16 Y C 2.059 177.888 175.900 -0.118 0.000 1.144 16 Y CA -0.812 57.242 58.100 -0.076 0.000 1.221 16 Y CB -0.759 37.676 38.460 -0.043 0.000 1.163 16 Y HN -0.256 nan 8.280 nan 0.000 0.537 17 V N 0.059 119.894 119.914 -0.132 0.000 2.546 17 V HA -0.357 3.763 4.120 -0.000 0.000 0.254 17 V C 1.878 177.896 176.094 -0.126 0.000 1.076 17 V CA 2.381 64.566 62.300 -0.193 0.000 1.087 17 V CB -0.277 31.391 31.823 -0.259 0.000 0.674 17 V HN 0.651 nan 8.190 nan 0.000 0.470 18 H N 0.185 119.254 119.070 -0.001 0.000 2.387 18 H HA -0.150 4.406 4.556 0.000 0.000 0.299 18 H C 2.290 177.600 175.328 -0.030 0.000 1.099 18 H CA 1.860 57.914 56.048 0.011 0.000 1.315 18 H CB -0.225 29.596 29.762 0.097 0.000 1.380 18 H HN 0.671 nan 8.280 nan 0.000 0.513 19 I N -1.358 119.270 120.570 0.097 0.000 2.493 19 I HA -0.017 4.153 4.170 -0.000 0.000 0.254 19 I C 2.324 178.427 176.117 -0.023 0.000 1.160 19 I CA 1.701 63.017 61.300 0.027 0.000 1.445 19 I CB -0.166 37.843 38.000 0.014 0.000 1.086 19 I HN 0.129 nan 8.210 nan 0.000 0.433 20 G N 1.431 110.199 108.800 -0.053 0.000 2.510 20 G HA2 0.195 4.155 3.960 -0.000 0.000 0.212 20 G HA3 0.195 4.155 3.960 -0.000 0.000 0.212 20 G C 1.470 176.295 174.900 -0.126 0.000 1.151 20 G CA 0.201 45.245 45.100 -0.093 0.000 0.817 20 G HN 0.407 nan 8.290 nan 0.000 0.534 21 L N -0.288 120.824 121.223 -0.186 0.000 2.858 21 L HA 0.521 4.861 4.340 -0.000 0.000 0.251 21 L C 0.845 177.714 176.870 -0.002 0.000 1.149 21 L CA 0.148 54.855 54.840 -0.220 0.000 0.955 21 L CB 0.923 42.535 42.059 -0.745 0.000 1.289 21 L HN 0.195 nan 8.230 nan 0.000 0.542 22 A N -0.195 122.626 122.820 0.001 0.000 3.474 22 A HA 0.395 4.715 4.320 -0.000 0.000 0.251 22 A C 0.564 178.010 177.584 -0.229 0.000 1.062 22 A CA -0.344 51.636 52.037 -0.095 0.000 0.945 22 A CB 0.060 19.124 19.000 0.107 0.000 1.296 22 A HN 0.074 nan 8.150 nan 0.000 0.592 23 L N 0.349 121.448 121.223 -0.206 0.000 1.991 23 L HA -0.272 4.068 4.340 -0.000 0.000 0.221 23 L C 2.440 179.187 176.870 -0.204 0.000 1.079 23 L CA 2.733 57.474 54.840 -0.164 0.000 0.778 23 L CB -0.564 41.421 42.059 -0.123 0.000 0.893 23 L HN 0.794 nan 8.230 nan 0.000 0.437 24 E N -0.901 119.096 120.200 -0.338 0.000 2.012 24 E HA -0.300 4.050 4.350 -0.000 0.000 0.197 24 E C 2.230 178.688 176.600 -0.237 0.000 1.007 24 E CA 1.334 57.552 56.400 -0.303 0.000 0.816 24 E CB -0.250 29.184 29.700 -0.443 0.000 0.762 24 E HN 0.461 nan 8.360 nan 0.000 0.451 25 A N 0.940 123.550 122.820 -0.351 0.000 1.971 25 A HA -0.270 4.050 4.320 -0.000 0.000 0.222 25 A C 2.314 179.857 177.584 -0.069 0.000 1.182 25 A CA 2.309 54.235 52.037 -0.185 0.000 0.649 25 A CB -0.900 17.945 19.000 -0.259 0.000 0.818 25 A HN 0.429 nan 8.150 nan 0.000 0.458 26 A N -1.943 120.846 122.820 -0.052 0.000 2.119 26 A HA 0.372 4.692 4.320 -0.000 0.000 0.217 26 A C 1.937 179.538 177.584 0.028 0.000 1.153 26 A CA 1.335 53.411 52.037 0.064 0.000 0.692 26 A CB -1.058 17.986 19.000 0.075 0.000 0.799 26 A HN 2.099 nan 8.150 nan 0.000 0.458 27 G N -0.574 108.216 108.800 -0.017 0.000 2.225 27 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.264 27 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.264 27 G C -0.337 174.550 174.900 -0.023 0.000 1.060 27 G CA 0.293 45.383 45.100 -0.016 0.000 0.833 27 G HN 0.500 nan 8.290 nan 0.000 0.498 28 N N 0.327 119.004 118.700 -0.038 0.000 2.362 28 N HA 0.636 5.376 4.740 -0.000 0.000 0.299 28 N C -2.269 173.213 175.510 -0.047 0.000 1.170 28 N CA -1.680 51.347 53.050 -0.037 0.000 0.825 28 N CB 1.778 40.244 38.487 -0.035 0.000 1.299 28 N HN 0.080 nan 8.380 nan 0.000 0.502 29 P HA 0.016 nan 4.420 nan 0.000 0.265 29 P C -0.110 177.162 177.300 -0.046 0.000 1.193 29 P CA 0.046 63.124 63.100 -0.038 0.000 0.765 29 P CB 0.122 31.805 31.700 -0.028 0.000 0.823 30 T N 1.159 115.684 114.554 -0.049 0.000 2.912 30 T HA 0.521 4.871 4.350 -0.000 0.000 0.280 30 T C 0.474 175.157 174.700 -0.029 0.000 0.989 30 T CA -0.798 61.270 62.100 -0.053 0.000 0.995 30 T CB 1.261 70.086 68.868 -0.073 0.000 1.077 30 T HN 0.283 nan 8.240 nan 0.000 0.531 31 R N -0.011 120.476 120.500 -0.020 0.000 2.549 31 R HA 0.350 4.690 4.340 -0.000 0.000 0.259 31 R C 1.127 177.432 176.300 0.008 0.000 1.095 31 R CA -0.810 55.287 56.100 -0.005 0.000 1.148 31 R CB 0.326 30.625 30.300 -0.000 0.000 1.181 31 R HN 0.668 nan 8.270 nan 0.000 0.571 32 D N 1.021 121.430 120.400 0.016 0.000 2.103 32 D HA -0.159 4.481 4.640 -0.000 0.000 0.190 32 D C -0.063 176.262 176.300 0.043 0.000 0.997 32 D CA 1.745 55.760 54.000 0.026 0.000 0.833 32 D CB 0.268 41.084 40.800 0.026 0.000 0.961 32 D HN 0.362 nan 8.370 nan 0.000 0.447 33 Q N 0.560 120.393 119.800 0.054 0.000 2.322 33 Q HA 0.336 4.676 4.340 -0.000 0.000 0.265 33 Q C -0.651 175.408 176.000 0.097 0.000 0.985 33 Q CA -0.451 55.406 55.803 0.090 0.000 0.849 33 Q CB 2.188 30.989 28.738 0.104 0.000 1.274 33 Q HN 0.003 nan 8.270 nan 0.000 0.449 34 E N 2.420 122.698 120.200 0.131 0.000 2.293 34 E HA 0.400 4.750 4.350 -0.000 0.000 0.270 34 E C -0.824 175.926 176.600 0.251 0.000 0.879 34 E CA -0.706 55.778 56.400 0.139 0.000 0.756 34 E CB 2.299 32.043 29.700 0.073 0.000 1.208 34 E HN 0.543 nan 8.360 nan 0.000 0.428 35 I N 2.640 123.363 120.570 0.255 0.000 2.337 35 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 35 I C 0.333 176.738 176.117 0.479 0.000 1.046 35 I CA -0.114 61.376 61.300 0.317 0.000 1.324 35 I CB 0.676 38.764 38.000 0.147 0.000 1.409 35 I HN 0.286 nan 8.210 nan 0.000 0.494 36 W N 5.906 127.302 121.300 0.159 0.000 3.878 36 W HA 0.176 4.836 4.660 -0.000 0.000 0.372 36 W C 0.446 177.013 176.519 0.080 0.000 1.166 36 W CA -0.552 56.858 57.345 0.108 0.000 0.923 36 W CB 1.180 30.704 29.460 0.107 0.000 1.827 36 W HN 0.527 nan 8.180 nan 0.000 0.625 37 N N 1.778 120.064 118.700 -0.689 0.000 2.434 37 N HA 0.014 4.754 4.740 -0.000 0.000 0.196 37 N C -0.423 175.033 175.510 -0.090 0.000 1.183 37 N CA 0.259 52.991 53.050 -0.531 0.000 0.849 37 N CB -0.155 37.820 38.487 -0.853 0.000 0.992 37 N HN 0.122 nan 8.380 nan 0.000 0.460 38 R N 0.238 120.759 120.500 0.036 0.000 2.312 38 R HA 0.339 4.679 4.340 -0.000 0.000 0.310 38 R C 0.352 176.677 176.300 0.042 0.000 1.064 38 R CA -0.430 55.737 56.100 0.111 0.000 0.983 38 R CB 0.543 30.912 30.300 0.114 0.000 1.139 38 R HN 0.009 nan 8.270 nan 0.000 0.536 39 L N 1.190 122.409 121.223 -0.006 0.000 2.240 39 L HA 0.292 4.632 4.340 -0.000 0.000 0.211 39 L C 0.718 177.498 176.870 -0.149 0.000 1.106 39 L CA 0.977 55.708 54.840 -0.183 0.000 0.793 39 L CB -0.059 41.824 42.059 -0.294 0.000 0.927 39 L HN 0.493 nan 8.230 nan 0.000 0.446 40 A N -0.594 122.286 122.820 0.099 0.000 2.343 40 A HA 0.540 4.860 4.320 -0.000 0.000 0.316 40 A C -0.224 177.477 177.584 0.194 0.000 1.104 40 A CA -0.634 51.537 52.037 0.223 0.000 0.768 40 A CB 0.686 19.812 19.000 0.210 0.000 1.213 40 A HN 0.018 nan 8.150 nan 0.000 0.456 41 K N 2.647 123.154 120.400 0.179 0.000 2.185 41 K HA 0.290 4.610 4.320 -0.000 0.000 0.271 41 K C -1.755 174.970 176.600 0.208 0.000 1.013 41 K CA -1.793 54.579 56.287 0.142 0.000 0.943 41 K CB 0.993 33.548 32.500 0.092 0.000 0.998 41 K HN 0.307 nan 8.250 nan 0.000 0.468 42 P HA -0.243 nan 4.420 nan 0.000 0.219 42 P C 0.167 177.454 177.300 -0.021 0.000 1.151 42 P CA 1.506 64.607 63.100 0.001 0.000 0.850 42 P CB 0.092 31.773 31.700 -0.032 0.000 0.784 43 D N -1.854 118.583 120.400 0.060 0.000 2.460 43 D HA 0.172 4.811 4.640 -0.000 0.000 0.229 43 D C 0.034 176.405 176.300 0.117 0.000 1.170 43 D CA -0.406 53.626 54.000 0.054 0.000 0.827 43 D CB -0.323 40.494 40.800 0.029 0.000 0.973 43 D HN -0.007 nan 8.370 nan 0.000 0.496 44 A N 1.497 124.458 122.820 0.234 0.000 2.331 44 A HA 0.553 4.873 4.320 -0.000 0.000 0.283 44 A C -2.413 175.276 177.584 0.175 0.000 1.142 44 A CA -1.261 50.881 52.037 0.176 0.000 0.812 44 A CB 0.430 19.532 19.000 0.170 0.000 1.074 44 A HN 0.071 nan 8.150 nan 0.000 0.497 45 P HA 0.473 nan 4.420 nan 0.000 0.272 45 P C 0.559 177.794 177.300 -0.109 0.000 1.223 45 P CA 1.218 64.306 63.100 -0.021 0.000 0.784 45 P CB 0.741 32.398 31.700 -0.072 0.000 0.923 46 G N 1.159 109.912 108.800 -0.077 0.000 2.592 46 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.684 46 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.684 46 G C -1.315 173.559 174.900 -0.044 0.000 1.291 46 G CA -0.860 44.160 45.100 -0.134 0.000 0.891 46 G HN 0.519 nan 8.290 nan 0.000 0.544 47 E N 0.882 121.034 120.200 -0.079 0.000 2.223 47 E HA 0.250 4.600 4.350 -0.000 0.000 0.282 47 E C -0.091 176.501 176.600 -0.013 0.000 1.046 47 E CA -0.395 56.008 56.400 0.005 0.000 0.857 47 E CB 0.484 30.166 29.700 -0.030 0.000 1.055 47 E HN 0.463 nan 8.360 nan 0.000 0.409 48 H N 3.844 122.917 119.070 0.004 0.000 2.819 48 H HA 0.233 4.789 4.556 -0.000 0.000 0.303 48 H C 0.323 175.692 175.328 0.068 0.000 1.058 48 H CA -0.052 56.023 56.048 0.044 0.000 1.471 48 H CB 0.472 30.265 29.762 0.051 0.000 1.480 48 H HN 0.473 nan 8.280 nan 0.000 0.517 49 I N 0.739 121.404 120.570 0.158 0.000 2.934 49 I HA 0.408 4.578 4.170 -0.000 0.000 0.306 49 I C -1.296 174.927 176.117 0.177 0.000 1.110 49 I CA -1.444 59.965 61.300 0.181 0.000 1.019 49 I CB 2.307 40.462 38.000 0.259 0.000 1.227 49 I HN 0.223 nan 8.210 nan 0.000 0.434 50 L N 4.787 126.102 121.223 0.154 0.000 2.322 50 L HA 0.670 5.010 4.340 -0.000 0.000 0.281 50 L C -1.439 175.499 176.870 0.114 0.000 1.014 50 L CA -0.368 54.517 54.840 0.075 0.000 0.815 50 L CB 1.451 43.536 42.059 0.043 0.000 1.247 50 L HN 0.636 nan 8.230 nan 0.000 0.421 51 L N 6.506 127.773 121.223 0.073 0.000 2.346 51 L HA 0.702 5.042 4.340 -0.000 0.000 0.276 51 L C -0.740 176.081 176.870 -0.081 0.000 1.006 51 L CA -0.794 54.127 54.840 0.135 0.000 0.817 51 L CB 1.775 44.013 42.059 0.298 0.000 1.272 51 L HN 0.596 nan 8.230 nan 0.000 0.421 52 L N 0.402 121.418 121.223 -0.344 0.000 2.540 52 L HA 1.067 5.407 4.340 -0.000 0.000 0.256 52 L C -0.704 175.514 176.870 -1.086 0.000 1.001 52 L CA -0.320 54.036 54.840 -0.806 0.000 0.843 52 L CB 1.521 43.338 42.059 -0.405 0.000 1.436 52 L HN 0.679 nan 8.230 nan 0.000 0.410 53 G N 0.622 108.551 108.800 -1.451 0.000 2.356 53 G HA2 0.476 4.436 3.960 -0.000 0.000 0.294 53 G HA3 0.476 4.436 3.960 -0.000 0.000 0.294 53 G C -2.159 172.325 174.900 -0.693 0.000 1.423 53 G CA -0.588 43.995 45.100 -0.862 0.000 0.806 53 G HN 0.763 nan 8.290 nan 0.000 0.527 54 Q N -1.191 118.471 119.800 -0.230 0.000 2.399 54 Q HA 0.712 5.052 4.340 -0.000 0.000 0.276 54 Q C -1.020 174.928 176.000 -0.087 0.000 1.098 54 Q CA -1.015 54.684 55.803 -0.173 0.000 0.827 54 Q CB 3.246 31.835 28.738 -0.248 0.000 1.386 54 Q HN 0.402 nan 8.270 nan 0.000 0.443 55 V N 1.717 121.517 119.914 -0.191 0.000 2.495 55 V HA 0.452 4.572 4.120 -0.000 0.000 0.298 55 V C -1.363 174.524 176.094 -0.345 0.000 1.031 55 V CA -0.714 61.526 62.300 -0.099 0.000 0.871 55 V CB 0.870 32.716 31.823 0.038 0.000 0.988 55 V HN 0.615 nan 8.190 nan 0.000 0.432 56 Y N 2.262 122.575 120.300 0.021 0.000 2.446 56 Y HA 0.540 5.090 4.550 -0.000 0.000 0.345 56 Y C 0.297 176.203 175.900 0.010 0.000 0.984 56 Y CA -1.089 57.014 58.100 0.005 0.000 1.058 56 Y CB 1.609 40.054 38.460 -0.025 0.000 1.220 56 Y HN 0.834 nan 8.280 nan 0.000 0.455 57 D N 0.097 120.588 120.400 0.152 0.000 2.478 57 D HA 0.193 4.833 4.640 -0.000 0.000 0.269 57 D C 1.438 177.782 176.300 0.074 0.000 1.232 57 D CA -0.368 53.689 54.000 0.094 0.000 1.059 57 D CB 0.502 41.352 40.800 0.083 0.000 1.104 57 D HN 0.651 nan 8.370 nan 0.000 0.566 58 G N -0.914 107.913 108.800 0.045 0.000 2.498 58 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 58 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 58 G C 1.015 175.904 174.900 -0.019 0.000 1.119 58 G CA 0.254 45.365 45.100 0.018 0.000 0.766 58 G HN 0.484 nan 8.290 nan 0.000 0.552 59 N N 0.216 118.890 118.700 -0.044 0.000 2.280 59 N HA 0.120 4.860 4.740 -0.000 0.000 0.192 59 N C 1.591 176.854 175.510 -0.411 0.000 1.109 59 N CA 0.802 53.751 53.050 -0.168 0.000 0.855 59 N CB 0.527 38.986 38.487 -0.048 0.000 0.974 59 N HN 0.361 nan 8.380 nan 0.000 0.482 60 G N 0.705 109.366 108.800 -0.232 0.000 2.136 60 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.242 60 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.242 60 G C -0.457 174.405 174.900 -0.063 0.000 0.989 60 G CA -0.029 44.977 45.100 -0.156 0.000 0.682 60 G HN 0.535 nan 8.290 nan 0.000 0.522 61 H N -0.787 118.395 119.070 0.187 0.000 2.467 61 H HA 0.602 5.157 4.556 -0.000 0.000 0.331 61 H C 0.961 176.319 175.328 0.050 0.000 1.120 61 H CA -1.034 55.089 56.048 0.125 0.000 1.270 61 H CB 1.186 30.984 29.762 0.060 0.000 1.466 61 H HN 0.178 nan 8.280 nan 0.000 0.504 62 L N 2.696 123.953 121.223 0.056 0.000 2.490 62 L HA 0.013 4.353 4.340 -0.000 0.000 0.274 62 L C -0.230 176.567 176.870 -0.122 0.000 1.201 62 L CA -0.219 54.502 54.840 -0.198 0.000 0.869 62 L CB 0.403 42.346 42.059 -0.193 0.000 1.123 62 L HN 0.385 nan 8.230 nan 0.000 0.484 63 V N 5.561 125.379 119.914 -0.160 0.000 2.334 63 V HA 0.187 4.307 4.120 -0.000 0.000 0.267 63 V C 1.015 177.016 176.094 -0.154 0.000 1.040 63 V CA -0.183 62.050 62.300 -0.111 0.000 0.866 63 V CB 0.873 32.663 31.823 -0.055 0.000 1.019 63 V HN 0.702 nan 8.190 nan 0.000 0.468 64 R N 2.578 122.914 120.500 -0.272 0.000 2.388 64 R HA 0.138 4.478 4.340 -0.000 0.000 0.247 64 R C -0.121 175.965 176.300 -0.358 0.000 0.931 64 R CA 0.216 56.060 56.100 -0.427 0.000 1.082 64 R CB 0.226 29.958 30.300 -0.946 0.000 1.135 64 R HN 0.875 nan 8.270 nan 0.000 0.525 65 D N -1.240 119.079 120.400 -0.135 0.000 2.692 65 D HA -0.021 4.619 4.640 -0.000 0.000 0.290 65 D C -0.015 176.324 176.300 0.065 0.000 1.455 65 D CA -0.388 53.611 54.000 -0.001 0.000 0.796 65 D CB -0.086 40.695 40.800 -0.033 0.000 1.131 65 D HN -0.067 nan 8.370 nan 0.000 0.467 66 S N -0.231 115.558 115.700 0.148 0.000 2.603 66 S HA 0.619 5.089 4.470 -0.000 0.000 0.268 66 S C -0.337 174.510 174.600 0.411 0.000 1.317 66 S CA -0.791 57.531 58.200 0.204 0.000 1.012 66 S CB 1.059 64.337 63.200 0.129 0.000 0.926 66 S HN 0.243 nan 8.310 nan 0.000 0.539 67 F N 1.114 121.197 119.950 0.221 0.000 2.557 67 F HA 0.698 5.225 4.527 -0.000 0.000 0.316 67 F C -1.976 173.953 175.800 0.216 0.000 1.141 67 F CA -1.113 57.043 58.000 0.259 0.000 0.922 67 F CB 1.094 40.247 39.000 0.255 0.000 1.194 67 F HN 0.535 nan 8.300 nan 0.000 0.443 68 L N 5.285 126.122 121.223 -0.643 0.000 2.386 68 L HA 0.547 4.887 4.340 -0.000 0.000 0.271 68 L C -0.833 175.577 176.870 -0.767 0.000 0.993 68 L CA -0.482 54.021 54.840 -0.562 0.000 0.819 68 L CB 2.230 43.926 42.059 -0.605 0.000 1.294 68 L HN 0.547 nan 8.230 nan 0.000 0.414 69 E N 1.810 121.774 120.200 -0.393 0.000 2.212 69 E HA 0.702 5.052 4.350 -0.000 0.000 0.268 69 E C -1.213 175.247 176.600 -0.234 0.000 0.902 69 E CA -0.861 55.331 56.400 -0.346 0.000 0.779 69 E CB 2.987 32.703 29.700 0.026 0.000 1.172 69 E HN 0.403 nan 8.360 nan 0.000 0.409 70 V N -0.396 119.310 119.914 -0.347 0.000 2.769 70 V HA 0.641 4.761 4.120 -0.000 0.000 0.312 70 V C -1.015 175.150 176.094 0.119 0.000 1.061 70 V CA -0.908 61.321 62.300 -0.120 0.000 0.931 70 V CB 2.107 33.815 31.823 -0.191 0.000 1.010 70 V HN 0.806 nan 8.190 nan 0.000 0.433 71 W N 5.535 126.867 121.300 0.054 0.000 2.830 71 W HA 0.685 5.345 4.660 0.000 0.000 0.335 71 W C -1.405 175.253 176.519 0.232 0.000 1.043 71 W CA -0.461 57.014 57.345 0.217 0.000 1.239 71 W CB 2.133 31.765 29.460 0.287 0.000 1.378 71 W HN 1.029 nan 8.180 nan 0.000 0.456 72 Q N 3.730 123.451 119.800 -0.132 0.000 2.534 72 Q HA 0.761 5.101 4.340 -0.000 0.000 0.290 72 Q C -1.471 174.122 176.000 -0.678 0.000 0.991 72 Q CA -0.984 54.636 55.803 -0.304 0.000 0.783 72 Q CB 1.912 30.553 28.738 -0.162 0.000 1.470 72 Q HN 0.381 nan 8.270 nan 0.000 0.406 73 A N 1.159 123.355 122.820 -1.041 0.000 2.287 73 A HA 0.469 4.789 4.320 -0.000 0.000 0.273 73 A C -0.296 176.957 177.584 -0.551 0.000 1.091 73 A CA 0.035 51.434 52.037 -1.063 0.000 0.817 73 A CB 0.088 18.447 19.000 -1.068 0.000 1.069 73 A HN 0.866 nan 8.150 nan 0.000 0.492 74 D N 0.061 120.133 120.400 -0.547 0.000 2.398 74 D HA 0.360 5.000 4.640 -0.000 0.000 0.264 74 D C 1.157 177.093 176.300 -0.607 0.000 1.263 74 D CA 0.210 53.690 54.000 -0.867 0.000 1.037 74 D CB 0.144 40.505 40.800 -0.731 0.000 1.101 74 D HN 0.456 nan 8.370 nan 0.000 0.551 75 A N -0.339 122.131 122.820 -0.584 0.000 2.019 75 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 75 A C 1.509 178.920 177.584 -0.289 0.000 1.164 75 A CA 1.197 53.000 52.037 -0.389 0.000 0.644 75 A CB -0.734 18.066 19.000 -0.333 0.000 0.805 75 A HN 0.531 nan 8.150 nan 0.000 0.449 76 N N -0.532 118.004 118.700 -0.273 0.000 2.370 76 N HA 0.203 4.943 4.740 -0.000 0.000 0.198 76 N C 0.974 176.368 175.510 -0.194 0.000 1.156 76 N CA 0.885 53.818 53.050 -0.195 0.000 0.839 76 N CB 0.185 38.580 38.487 -0.154 0.000 0.989 76 N HN 0.607 nan 8.380 nan 0.000 0.468 77 G N 0.663 109.306 108.800 -0.261 0.000 2.176 77 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.252 77 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.252 77 G C -0.264 174.477 174.900 -0.264 0.000 1.024 77 G CA -0.057 44.883 45.100 -0.267 0.000 0.755 77 G HN 0.410 nan 8.290 nan 0.000 0.507 78 E N -0.874 119.154 120.200 -0.286 0.000 2.183 78 E HA 0.530 4.880 4.350 -0.000 0.000 0.271 78 E C -0.774 175.673 176.600 -0.255 0.000 0.919 78 E CA -0.950 55.336 56.400 -0.191 0.000 0.781 78 E CB 1.049 30.689 29.700 -0.101 0.000 1.140 78 E HN 0.255 nan 8.360 nan 0.000 0.402 79 Y N 2.097 122.333 120.300 -0.106 0.000 2.383 79 Y HA 0.093 4.643 4.550 0.000 0.000 0.344 79 Y C 0.208 176.098 175.900 -0.017 0.000 0.986 79 Y CA -0.451 57.547 58.100 -0.170 0.000 1.175 79 Y CB 0.908 39.269 38.460 -0.164 0.000 1.152 79 Y HN 0.216 nan 8.280 nan 0.000 0.511 80 Q N 4.121 124.002 119.800 0.135 0.000 2.503 80 Q HA 0.066 4.406 4.340 -0.000 0.000 0.227 80 Q C 0.343 176.535 176.000 0.319 0.000 1.109 80 Q CA -0.222 55.700 55.803 0.197 0.000 0.922 80 Q CB 0.709 29.569 28.738 0.203 0.000 1.249 80 Q HN 0.819 nan 8.270 nan 0.000 0.530 81 D N 0.447 121.074 120.400 0.379 0.000 2.234 81 D HA -0.077 4.563 4.640 -0.000 0.000 0.205 81 D C 0.335 176.811 176.300 0.293 0.000 0.962 81 D CA 0.194 54.466 54.000 0.454 0.000 0.855 81 D CB 0.140 41.155 40.800 0.359 0.000 0.951 81 D HN 0.279 nan 8.370 nan 0.000 0.500 82 A N 0.698 123.643 122.820 0.208 0.000 2.655 82 A HA 0.124 4.444 4.320 -0.000 0.000 0.297 82 A C -0.651 177.032 177.584 0.165 0.000 1.461 82 A CA -0.440 51.691 52.037 0.156 0.000 1.146 82 A CB -1.431 17.632 19.000 0.104 0.000 1.108 82 A HN 0.276 nan 8.150 nan 0.000 0.550 83 Y N 3.230 123.588 120.300 0.097 0.000 2.632 83 Y HA 0.236 4.786 4.550 0.000 0.000 0.329 83 Y C 0.352 176.298 175.900 0.075 0.000 1.174 83 Y CA 1.128 59.287 58.100 0.099 0.000 1.469 83 Y CB 0.291 38.808 38.460 0.094 0.000 1.242 83 Y HN 0.732 nan 8.280 nan 0.000 0.540 84 N N 5.485 123.955 118.700 -0.384 0.000 2.554 84 N HA 0.093 4.833 4.740 -0.000 0.000 0.271 84 N C -0.357 174.992 175.510 -0.268 0.000 1.081 84 N CA -0.517 52.430 53.050 -0.171 0.000 0.994 84 N CB 0.911 39.366 38.487 -0.053 0.000 1.641 84 N HN 0.768 nan 8.380 nan 0.000 0.511 85 L N 1.766 122.913 121.223 -0.127 0.000 2.353 85 L HA -0.032 4.308 4.340 -0.000 0.000 0.220 85 L C 1.467 178.310 176.870 -0.045 0.000 1.133 85 L CA 1.024 55.822 54.840 -0.070 0.000 0.798 85 L CB 0.003 42.087 42.059 0.041 0.000 0.922 85 L HN 0.623 nan 8.230 nan 0.000 0.445 86 E N -0.388 119.789 120.200 -0.037 0.000 2.299 86 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 86 E C 0.376 176.965 176.600 -0.018 0.000 0.998 86 E CA -0.174 56.218 56.400 -0.014 0.000 0.851 86 E CB 0.247 29.946 29.700 -0.002 0.000 0.795 86 E HN 0.416 nan 8.360 nan 0.000 0.492 87 N N 0.288 118.959 118.700 -0.048 0.000 2.441 87 N HA -0.033 4.707 4.740 -0.000 0.000 0.251 87 N C 0.431 175.942 175.510 0.000 0.000 1.242 87 N CA 0.322 53.355 53.050 -0.029 0.000 0.898 87 N CB 1.029 39.476 38.487 -0.066 0.000 1.100 87 N HN 0.056 nan 8.380 nan 0.000 0.443 88 A N 1.456 124.304 122.820 0.048 0.000 2.014 88 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 88 A C 0.333 178.013 177.584 0.160 0.000 1.163 88 A CA 0.953 53.043 52.037 0.089 0.000 0.652 88 A CB -0.166 18.887 19.000 0.087 0.000 0.808 88 A HN 0.592 nan 8.150 nan 0.000 0.449 89 F N -0.256 119.673 119.950 -0.036 0.000 2.581 89 F HA 0.491 5.018 4.527 -0.000 0.000 0.311 89 F C -1.537 174.230 175.800 -0.055 0.000 1.113 89 F CA -1.187 56.784 58.000 -0.048 0.000 0.935 89 F CB 1.405 40.363 39.000 -0.069 0.000 1.232 89 F HN -0.052 nan 8.300 nan 0.000 0.445 90 N N 3.287 121.493 118.700 -0.823 0.000 2.321 90 N HA 0.220 4.960 4.740 -0.000 0.000 0.299 90 N C -0.202 174.720 175.510 -0.981 0.000 1.048 90 N CA -0.416 52.282 53.050 -0.587 0.000 0.836 90 N CB 2.188 40.427 38.487 -0.414 0.000 1.269 90 N HN 0.584 nan 8.380 nan 0.000 0.486 91 S N 0.616 116.121 115.700 -0.325 0.000 2.489 91 S HA 0.084 4.554 4.470 -0.000 0.000 0.228 91 S C 0.181 174.889 174.600 0.179 0.000 0.995 91 S CA 0.398 58.476 58.200 -0.203 0.000 0.934 91 S CB -0.049 62.952 63.200 -0.332 0.000 0.771 91 S HN 0.508 nan 8.310 nan 0.000 0.522 92 F N 0.743 120.882 119.950 0.315 0.000 2.492 92 F HA 0.695 5.222 4.527 -0.000 0.000 0.327 92 F C 0.307 176.257 175.800 0.250 0.000 1.079 92 F CA -0.320 57.944 58.000 0.439 0.000 0.967 92 F CB 1.427 40.710 39.000 0.472 0.000 1.169 92 F HN 0.023 nan 8.300 nan 0.000 0.472 93 G N 3.934 112.253 108.800 -0.803 0.000 2.608 93 G HA2 0.617 4.577 3.960 -0.000 0.000 0.291 93 G HA3 0.617 4.577 3.960 -0.000 0.000 0.291 93 G C -2.011 172.397 174.900 -0.821 0.000 1.425 93 G CA -1.124 43.626 45.100 -0.583 0.000 0.787 93 G HN 0.674 nan 8.290 nan 0.000 0.484 94 R N -0.651 119.565 120.500 -0.474 0.000 2.673 94 R HA 0.786 5.126 4.340 -0.000 0.000 0.281 94 R C -1.168 174.689 176.300 -0.738 0.000 0.991 94 R CA -0.730 55.097 56.100 -0.456 0.000 0.896 94 R CB 2.489 32.801 30.300 0.020 0.000 1.201 94 R HN 0.628 nan 8.270 nan 0.000 0.457 95 T N -0.133 113.982 114.554 -0.733 0.000 2.754 95 T HA 0.866 5.216 4.350 -0.000 0.000 0.296 95 T C -1.745 172.797 174.700 -0.263 0.000 1.205 95 T CA -0.343 61.283 62.100 -0.789 0.000 1.009 95 T CB 1.969 70.519 68.868 -0.529 0.000 1.368 95 T HN 0.738 nan 8.240 nan 0.000 0.509 96 A N 0.815 123.660 122.820 0.042 0.000 2.586 96 A HA 0.786 5.106 4.320 -0.000 0.000 0.290 96 A C -0.488 177.260 177.584 0.273 0.000 1.086 96 A CA -0.357 51.824 52.037 0.240 0.000 0.665 96 A CB 1.131 20.310 19.000 0.298 0.000 1.279 96 A HN 1.158 nan 8.150 nan 0.000 0.423 97 T N -0.943 113.782 114.554 0.284 0.000 2.855 97 T HA 0.810 5.160 4.350 -0.000 0.000 0.281 97 T C 0.005 174.836 174.700 0.218 0.000 1.007 97 T CA 0.213 62.446 62.100 0.221 0.000 1.009 97 T CB 1.374 70.342 68.868 0.167 0.000 0.983 97 T HN 2.002 nan 8.240 nan 0.000 0.455 98 T N -0.278 114.360 114.554 0.140 0.000 2.838 98 T HA 0.548 4.898 4.350 -0.000 0.000 0.292 98 T C 0.375 175.105 174.700 0.051 0.000 1.113 98 T CA -0.938 61.264 62.100 0.169 0.000 1.008 98 T CB 0.828 69.830 68.868 0.222 0.000 1.259 98 T HN 0.325 nan 8.240 nan 0.000 0.520 99 F N 0.865 120.893 119.950 0.130 0.000 2.171 99 F HA 0.002 4.529 4.527 -0.000 0.000 0.300 99 F C 2.232 178.075 175.800 0.073 0.000 1.090 99 F CA 1.501 59.554 58.000 0.089 0.000 1.293 99 F CB -0.252 38.798 39.000 0.083 0.000 1.013 99 F HN 0.557 nan 8.300 nan 0.000 0.486 100 D N -0.106 120.436 120.400 0.237 0.000 2.110 100 D HA 0.048 4.688 4.640 -0.000 0.000 0.202 100 D C 0.894 177.258 176.300 0.107 0.000 0.975 100 D CA 1.193 55.284 54.000 0.151 0.000 0.839 100 D CB -0.337 40.544 40.800 0.134 0.000 0.996 100 D HN 0.097 nan 8.370 nan 0.000 0.464 101 A N 0.235 123.119 122.820 0.106 0.000 2.316 101 A HA 0.552 4.872 4.320 -0.000 0.000 0.324 101 A C 1.163 178.781 177.584 0.056 0.000 1.375 101 A CA -0.226 51.860 52.037 0.082 0.000 0.882 101 A CB 0.986 20.053 19.000 0.112 0.000 1.152 101 A HN 0.137 nan 8.150 nan 0.000 0.512 102 G N 1.093 109.901 108.800 0.013 0.000 2.744 102 G HA2 0.103 4.062 3.960 -0.000 0.000 0.211 102 G HA3 0.103 4.062 3.960 -0.000 0.000 0.211 102 G C 0.465 175.338 174.900 -0.044 0.000 1.143 102 G CA 0.458 45.537 45.100 -0.034 0.000 0.788 102 G HN 0.666 nan 8.290 nan 0.000 0.534 103 E N 0.179 120.358 120.200 -0.036 0.000 2.238 103 E HA 0.414 4.764 4.350 -0.000 0.000 0.267 103 E C -0.317 176.259 176.600 -0.040 0.000 0.887 103 E CA -1.286 55.038 56.400 -0.126 0.000 0.769 103 E CB 1.302 30.903 29.700 -0.166 0.000 1.187 103 E HN 0.321 nan 8.360 nan 0.000 0.416 104 W N 2.412 123.704 121.300 -0.014 0.000 2.415 104 W HA 0.634 5.294 4.660 0.000 0.000 0.355 104 W C -0.744 175.744 176.519 -0.053 0.000 1.161 104 W CA -0.810 56.516 57.345 -0.032 0.000 1.315 104 W CB 0.683 30.112 29.460 -0.051 0.000 1.261 104 W HN 0.525 nan 8.180 nan 0.000 0.636 105 T N -0.067 114.640 114.554 0.256 0.000 2.916 105 T HA 0.640 4.990 4.350 -0.000 0.000 0.305 105 T C -1.817 172.917 174.700 0.058 0.000 1.119 105 T CA -0.778 61.359 62.100 0.062 0.000 1.008 105 T CB 2.075 70.901 68.868 -0.071 0.000 1.129 105 T HN 0.372 nan 8.240 nan 0.000 0.480 106 L N 2.279 123.475 121.223 -0.045 0.000 2.431 106 L HA 0.516 4.856 4.340 -0.000 0.000 0.266 106 L C -1.103 175.603 176.870 -0.272 0.000 0.978 106 L CA -0.609 54.164 54.840 -0.111 0.000 0.822 106 L CB 1.995 44.092 42.059 0.064 0.000 1.310 106 L HN 0.849 nan 8.230 nan 0.000 0.409 107 H N 2.624 121.723 119.070 0.047 0.000 2.595 107 H HA 0.626 5.182 4.556 -0.000 0.000 0.313 107 H C -0.373 175.000 175.328 0.076 0.000 1.023 107 H CA -0.109 55.986 56.048 0.079 0.000 1.218 107 H CB 1.955 31.765 29.762 0.080 0.000 1.403 107 H HN 0.595 nan 8.280 nan 0.000 0.477 108 T N 1.615 116.271 114.554 0.169 0.000 2.606 108 T HA 0.462 4.812 4.350 -0.000 0.000 0.289 108 T C -1.076 173.645 174.700 0.035 0.000 1.113 108 T CA -0.293 61.894 62.100 0.145 0.000 1.106 108 T CB 1.017 69.970 68.868 0.142 0.000 1.611 108 T HN 0.377 nan 8.240 nan 0.000 0.471 109 V N 0.093 120.000 119.914 -0.011 0.000 3.001 109 V HA 0.748 4.868 4.120 -0.000 0.000 0.314 109 V C -0.507 175.486 176.094 -0.168 0.000 1.099 109 V CA -1.045 61.137 62.300 -0.197 0.000 0.989 109 V CB 1.680 33.259 31.823 -0.407 0.000 1.040 109 V HN 0.909 nan 8.190 nan 0.000 0.434 110 K N 3.815 124.075 120.400 -0.233 0.000 2.416 110 K HA 0.363 4.683 4.320 -0.000 0.000 0.283 110 K C -2.320 174.072 176.600 -0.348 0.000 1.037 110 K CA -1.474 54.593 56.287 -0.366 0.000 0.995 110 K CB 0.721 32.944 32.500 -0.461 0.000 0.938 110 K HN 0.687 nan 8.250 nan 0.000 0.475 111 P HA 0.052 nan 4.420 nan 0.000 0.271 111 P C -0.163 176.950 177.300 -0.312 0.000 1.218 111 P CA -0.333 62.568 63.100 -0.332 0.000 0.780 111 P CB 0.996 32.509 31.700 -0.312 0.000 0.901 112 G N 1.340 109.950 108.800 -0.318 0.000 2.580 112 G HA2 0.382 4.342 3.960 -0.000 0.000 0.278 112 G HA3 0.382 4.342 3.960 -0.000 0.000 0.278 112 G C -0.442 174.334 174.900 -0.207 0.000 1.212 112 G CA -0.579 44.376 45.100 -0.241 0.000 0.939 112 G HN 0.362 nan 8.290 nan 0.000 0.513 113 V N -0.150 119.686 119.914 -0.130 0.000 2.732 113 V HA 0.446 4.566 4.120 -0.000 0.000 0.297 113 V C 0.583 176.643 176.094 -0.058 0.000 1.060 113 V CA -0.216 62.046 62.300 -0.063 0.000 1.038 113 V CB 1.031 32.837 31.823 -0.028 0.000 1.003 113 V HN 0.791 nan 8.190 nan 0.000 0.481 114 V N 1.605 121.522 119.914 0.004 0.000 2.925 114 V HA 0.713 4.833 4.120 -0.000 0.000 0.311 114 V C -0.627 175.511 176.094 0.073 0.000 1.104 114 V CA -1.074 61.251 62.300 0.041 0.000 0.954 114 V CB 2.285 34.160 31.823 0.086 0.000 1.022 114 V HN 0.707 nan 8.190 nan 0.000 0.427 115 N N 3.235 121.969 118.700 0.056 0.000 2.508 115 N HA 0.401 5.141 4.740 -0.000 0.000 0.285 115 N C -0.212 175.322 175.510 0.041 0.000 1.144 115 N CA -0.328 52.747 53.050 0.041 0.000 0.978 115 N CB 1.099 39.601 38.487 0.025 0.000 1.180 115 N HN 1.048 nan 8.380 nan 0.000 0.484 116 N N -0.299 118.413 118.700 0.019 0.000 2.364 116 N HA 0.224 4.964 4.740 -0.000 0.000 0.264 116 N C 0.748 176.258 175.510 -0.001 0.000 1.263 116 N CA -0.346 52.703 53.050 -0.002 0.000 0.959 116 N CB -0.009 38.465 38.487 -0.022 0.000 1.204 116 N HN 0.409 nan 8.380 nan 0.000 0.550 117 A N -0.236 122.577 122.820 -0.012 0.000 1.940 117 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 117 A C 1.967 179.550 177.584 -0.003 0.000 1.176 117 A CA 2.203 54.235 52.037 -0.007 0.000 0.631 117 A CB -1.433 17.559 19.000 -0.013 0.000 0.814 117 A HN 0.911 nan 8.150 nan 0.000 0.446 118 A N -1.848 120.969 122.820 -0.005 0.000 2.252 118 A HA 0.408 4.728 4.320 -0.000 0.000 0.207 118 A C 1.766 179.350 177.584 0.000 0.000 1.194 118 A CA 1.168 53.204 52.037 -0.002 0.000 0.809 118 A CB -1.094 17.904 19.000 -0.004 0.000 0.814 118 A HN 1.937 nan 8.150 nan 0.000 0.482 119 G N -1.666 107.136 108.800 0.003 0.000 2.159 119 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.256 119 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.256 119 G C 0.160 175.063 174.900 0.006 0.000 0.977 119 G CA 0.176 45.279 45.100 0.005 0.000 0.652 119 G HN 0.855 nan 8.290 nan 0.000 0.531 120 V N 1.517 121.434 119.914 0.004 0.000 2.546 120 V HA 0.499 4.619 4.120 -0.000 0.000 0.284 120 V C -1.612 174.490 176.094 0.012 0.000 1.050 120 V CA -1.728 60.575 62.300 0.005 0.000 0.981 120 V CB 1.506 33.329 31.823 -0.000 0.000 0.990 120 V HN 0.124 nan 8.190 nan 0.000 0.474 121 P HA 0.285 nan 4.420 nan 0.000 0.276 121 P C -0.523 176.802 177.300 0.042 0.000 1.230 121 P CA -0.083 63.034 63.100 0.028 0.000 0.776 121 P CB 0.481 32.194 31.700 0.021 0.000 0.888 122 M N 1.907 121.551 119.600 0.073 0.000 2.423 122 M HA 0.533 5.013 4.480 -0.000 0.000 0.335 122 M C 0.498 176.909 176.300 0.185 0.000 1.177 122 M CA -0.824 54.542 55.300 0.111 0.000 1.038 122 M CB 1.756 34.422 32.600 0.110 0.000 1.641 122 M HN 0.320 nan 8.290 nan 0.000 0.455 123 A N 3.148 126.126 122.820 0.263 0.000 2.386 123 A HA 0.514 4.834 4.320 -0.000 0.000 0.248 123 A C -2.443 175.371 177.584 0.383 0.000 1.082 123 A CA -1.291 50.928 52.037 0.302 0.000 0.789 123 A CB -0.681 18.512 19.000 0.321 0.000 1.025 123 A HN 0.432 nan 8.150 nan 0.000 0.490 124 P HA 0.108 nan 4.420 nan 0.000 0.263 124 P C -0.585 176.835 177.300 0.200 0.000 1.175 124 P CA 1.079 64.257 63.100 0.130 0.000 0.761 124 P CB 0.158 31.875 31.700 0.027 0.000 0.794 125 H N 1.318 120.335 119.070 -0.089 0.000 3.037 125 H HA 0.483 5.038 4.556 -0.000 0.000 0.336 125 H C -1.574 173.608 175.328 -0.243 0.000 1.323 125 H CA -0.971 54.843 56.048 -0.390 0.000 1.159 125 H CB 0.567 29.789 29.762 -0.899 0.000 1.882 125 H HN 0.167 nan 8.280 nan 0.000 0.535 126 I N 2.380 122.787 120.570 -0.271 0.000 2.389 126 I HA 0.163 4.333 4.170 -0.000 0.000 0.288 126 I C -0.311 175.783 176.117 -0.039 0.000 0.999 126 I CA -0.821 60.381 61.300 -0.164 0.000 1.129 126 I CB 1.509 39.410 38.000 -0.164 0.000 1.288 126 I HN 0.380 nan 8.210 nan 0.000 0.444 127 N N 7.772 126.539 118.700 0.112 0.000 2.458 127 N HA 0.454 5.194 4.740 -0.000 0.000 0.270 127 N C -0.659 174.972 175.510 0.202 0.000 1.102 127 N CA 0.027 53.211 53.050 0.224 0.000 0.967 127 N CB 1.783 40.472 38.487 0.338 0.000 1.078 127 N HN 0.440 nan 8.380 nan 0.000 0.471 128 I N 0.781 121.477 120.570 0.211 0.000 2.530 128 I HA 0.248 4.418 4.170 -0.000 0.000 0.297 128 I C -0.056 176.200 176.117 0.231 0.000 1.011 128 I CA -0.586 60.806 61.300 0.152 0.000 1.107 128 I CB 1.841 39.892 38.000 0.085 0.000 1.285 128 I HN 0.211 nan 8.210 nan 0.000 0.436 129 S N 5.692 121.469 115.700 0.130 0.000 2.561 129 S HA 0.587 5.057 4.470 -0.000 0.000 0.303 129 S C -0.918 173.583 174.600 -0.165 0.000 1.110 129 S CA -0.452 57.767 58.200 0.033 0.000 1.034 129 S CB 1.724 65.014 63.200 0.150 0.000 1.010 129 S HN 0.390 nan 8.310 nan 0.000 0.482 130 L N 4.107 125.130 121.223 -0.334 0.000 2.322 130 L HA 0.799 5.139 4.340 -0.000 0.000 0.281 130 L C -1.779 174.807 176.870 -0.474 0.000 1.014 130 L CA -0.170 54.509 54.840 -0.268 0.000 0.815 130 L CB 0.422 42.392 42.059 -0.148 0.000 1.247 130 L HN 0.550 nan 8.230 nan 0.000 0.421 131 F N 3.963 123.955 119.950 0.070 0.000 2.588 131 F HA 0.946 5.473 4.527 -0.000 0.000 0.314 131 F C 0.206 176.060 175.800 0.090 0.000 1.069 131 F CA -0.085 57.983 58.000 0.113 0.000 0.931 131 F CB 2.130 41.275 39.000 0.242 0.000 1.260 131 F HN 0.769 nan 8.300 nan 0.000 0.465 132 A N 1.394 124.343 122.820 0.214 0.000 2.481 132 A HA 0.538 4.857 4.320 -0.000 0.000 0.295 132 A C -1.262 176.340 177.584 0.030 0.000 0.986 132 A CA -1.237 50.856 52.037 0.094 0.000 0.617 132 A CB 0.904 19.934 19.000 0.052 0.000 1.364 132 A HN 0.921 nan 8.150 nan 0.000 0.452 133 R N 0.462 120.951 120.500 -0.019 0.000 2.570 133 R HA 0.468 4.808 4.340 -0.000 0.000 0.277 133 R C 0.952 177.237 176.300 -0.025 0.000 1.039 133 R CA 1.015 57.090 56.100 -0.041 0.000 1.065 133 R CB 0.328 30.579 30.300 -0.082 0.000 0.964 133 R HN 2.599 nan 8.270 nan 0.000 0.428 134 G N 2.838 111.624 108.800 -0.025 0.000 2.213 134 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.236 134 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.236 134 G C 0.090 174.970 174.900 -0.034 0.000 0.991 134 G CA 0.070 45.156 45.100 -0.024 0.000 0.629 134 G HN 0.581 nan 8.290 nan 0.000 0.517 135 I N 2.058 122.609 120.570 -0.031 0.000 2.359 135 I HA 0.259 4.429 4.170 -0.000 0.000 0.284 135 I C 0.876 176.972 176.117 -0.035 0.000 1.018 135 I CA -0.923 60.342 61.300 -0.059 0.000 1.173 135 I CB 1.232 39.181 38.000 -0.084 0.000 1.326 135 I HN -0.050 nan 8.210 nan 0.000 0.462 136 N N 5.476 124.148 118.700 -0.046 0.000 2.244 136 N HA 0.035 4.775 4.740 -0.000 0.000 0.183 136 N C 0.274 175.775 175.510 -0.014 0.000 1.016 136 N CA 1.238 54.273 53.050 -0.025 0.000 0.866 136 N CB 0.770 39.237 38.487 -0.033 0.000 0.980 136 N HN 0.531 nan 8.380 nan 0.000 0.430 137 I N 1.388 121.916 120.570 -0.070 0.000 2.607 137 I HA 0.063 4.233 4.170 -0.000 0.000 0.290 137 I C -0.410 175.554 176.117 -0.256 0.000 1.129 137 I CA -0.878 60.365 61.300 -0.096 0.000 1.042 137 I CB 1.436 39.353 38.000 -0.138 0.000 1.242 137 I HN 0.114 nan 8.210 nan 0.000 0.421 138 H N 6.677 125.552 119.070 -0.325 0.000 2.998 138 H HA 0.137 4.692 4.556 -0.000 0.000 0.353 138 H C -1.385 173.545 175.328 -0.663 0.000 1.099 138 H CA -0.061 55.586 56.048 -0.667 0.000 1.393 138 H CB 0.437 29.408 29.762 -1.318 0.000 1.343 138 H HN 0.488 nan 8.280 nan 0.000 0.609 139 L N 3.183 124.007 121.223 -0.665 0.000 2.295 139 L HA 0.220 4.560 4.340 -0.000 0.000 0.285 139 L C 0.298 176.953 176.870 -0.359 0.000 1.035 139 L CA -0.615 53.845 54.840 -0.635 0.000 0.806 139 L CB 1.004 42.476 42.059 -0.978 0.000 1.214 139 L HN 0.563 nan 8.230 nan 0.000 0.426 140 H N 1.508 120.565 119.070 -0.023 0.000 2.467 140 H HA 0.463 5.019 4.556 -0.000 0.000 0.326 140 H C -0.325 175.291 175.328 0.480 0.000 1.094 140 H CA -0.095 56.096 56.048 0.239 0.000 1.253 140 H CB 2.184 32.087 29.762 0.236 0.000 1.439 140 H HN 0.518 nan 8.280 nan 0.000 0.479 141 T N 2.404 117.329 114.554 0.619 0.000 2.778 141 T HA 0.586 4.936 4.350 -0.000 0.000 0.293 141 T C -0.851 174.159 174.700 0.517 0.000 1.144 141 T CA -0.769 61.662 62.100 0.552 0.000 1.010 141 T CB 1.752 70.865 68.868 0.408 0.000 1.325 141 T HN 0.616 nan 8.240 nan 0.000 0.515 142 R N 0.982 121.754 120.500 0.453 0.000 2.673 142 R HA 0.586 4.926 4.340 -0.000 0.000 0.281 142 R C -1.369 174.857 176.300 -0.123 0.000 0.991 142 R CA -0.806 55.394 56.100 0.166 0.000 0.896 142 R CB 2.104 32.470 30.300 0.110 0.000 1.201 142 R HN 0.514 nan 8.270 nan 0.000 0.457 143 L N 3.381 124.325 121.223 -0.464 0.000 2.287 143 L HA 0.513 4.853 4.340 -0.000 0.000 0.287 143 L C -1.452 174.940 176.870 -0.797 0.000 1.022 143 L CA -0.564 53.740 54.840 -0.893 0.000 0.814 143 L CB 0.571 41.951 42.059 -1.131 0.000 1.217 143 L HN 0.584 nan 8.230 nan 0.000 0.420 144 Y N 3.629 123.601 120.300 -0.546 0.000 2.567 144 Y HA 0.556 5.106 4.550 -0.000 0.000 0.333 144 Y C -0.568 174.991 175.900 -0.567 0.000 1.106 144 Y CA -0.428 57.441 58.100 -0.385 0.000 1.157 144 Y CB 1.678 40.083 38.460 -0.092 0.000 1.277 144 Y HN 0.360 nan 8.280 nan 0.000 0.490 145 F N 0.668 120.636 119.950 0.031 0.000 2.469 145 F HA 0.227 4.754 4.527 0.000 0.000 0.332 145 F C 1.014 176.849 175.800 0.058 0.000 1.103 145 F CA -1.303 56.642 58.000 -0.091 0.000 0.979 145 F CB 1.014 39.802 39.000 -0.354 0.000 1.137 145 F HN 0.562 nan 8.300 nan 0.000 0.463 146 D N 0.377 120.957 120.400 0.301 0.000 2.264 146 D HA -0.198 4.442 4.640 -0.000 0.000 0.208 146 D C 0.914 177.342 176.300 0.213 0.000 0.966 146 D CA 1.235 55.374 54.000 0.231 0.000 0.864 146 D CB -0.504 40.421 40.800 0.209 0.000 0.933 146 D HN 0.599 nan 8.370 nan 0.000 0.499 147 D N -0.015 120.549 120.400 0.274 0.000 2.319 147 D HA -0.066 4.574 4.640 -0.000 0.000 0.230 147 D C 0.291 176.666 176.300 0.125 0.000 1.094 147 D CA 0.077 54.189 54.000 0.187 0.000 0.856 147 D CB -0.211 40.712 40.800 0.204 0.000 0.915 147 D HN 0.148 nan 8.370 nan 0.000 0.517 148 E N 0.074 120.357 120.200 0.138 0.000 2.989 148 E HA 0.311 4.661 4.350 -0.000 0.000 0.207 148 E C 1.212 177.862 176.600 0.084 0.000 0.989 148 E CA -0.228 56.234 56.400 0.103 0.000 1.186 148 E CB 0.895 30.677 29.700 0.136 0.000 1.141 148 E HN 0.277 nan 8.360 nan 0.000 0.454 149 A N 0.965 123.826 122.820 0.069 0.000 1.903 149 A HA -0.317 4.002 4.320 -0.000 0.000 0.219 149 A C 2.127 179.725 177.584 0.023 0.000 1.191 149 A CA 1.688 53.751 52.037 0.042 0.000 0.638 149 A CB -0.282 18.740 19.000 0.038 0.000 0.823 149 A HN 0.269 nan 8.150 nan 0.000 0.451 150 Q N -1.011 118.803 119.800 0.024 0.000 2.020 150 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 150 Q C 2.516 178.524 176.000 0.013 0.000 0.982 150 Q CA 1.505 57.316 55.803 0.014 0.000 0.838 150 Q CB -0.400 28.346 28.738 0.012 0.000 0.899 150 Q HN 0.705 nan 8.270 nan 0.000 0.423 151 A N 1.500 124.336 122.820 0.026 0.000 1.902 151 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 151 A C 1.761 179.357 177.584 0.021 0.000 1.181 151 A CA 1.617 53.675 52.037 0.034 0.000 0.623 151 A CB -0.570 18.467 19.000 0.061 0.000 0.818 151 A HN 0.302 nan 8.150 nan 0.000 0.443 152 N N 0.697 119.403 118.700 0.011 0.000 2.149 152 N HA -0.140 4.600 4.740 -0.000 0.000 0.188 152 N C 1.767 177.220 175.510 -0.096 0.000 1.019 152 N CA 1.623 54.627 53.050 -0.075 0.000 0.857 152 N CB -0.616 37.828 38.487 -0.072 0.000 0.997 152 N HN 0.488 nan 8.380 nan 0.000 0.426 153 A N 0.978 123.770 122.820 -0.046 0.000 2.019 153 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 153 A C 1.720 179.282 177.584 -0.038 0.000 1.164 153 A CA 1.270 53.282 52.037 -0.041 0.000 0.644 153 A CB -0.030 18.958 19.000 -0.021 0.000 0.805 153 A HN 0.142 nan 8.150 nan 0.000 0.449 154 K N -1.069 119.314 120.400 -0.028 0.000 2.358 154 K HA 0.129 4.449 4.320 -0.000 0.000 0.197 154 K C 0.301 176.887 176.600 -0.023 0.000 1.025 154 K CA -0.107 56.168 56.287 -0.020 0.000 1.104 154 K CB -1.132 31.364 32.500 -0.006 0.000 0.855 154 K HN 0.378 nan 8.250 nan 0.000 0.531 155 C N 5.350 124.625 119.300 -0.041 0.000 2.638 155 C HA 0.080 4.540 4.460 -0.000 0.000 0.410 155 C C -0.759 174.204 174.990 -0.046 0.000 1.404 155 C CA -1.395 57.599 59.018 -0.039 0.000 1.651 155 C CB 0.278 27.964 27.740 -0.089 0.000 2.495 155 C HN 0.299 nan 8.230 nan 0.000 0.606 156 P HA -0.060 nan 4.420 nan 0.000 0.226 156 P C 1.343 178.618 177.300 -0.041 0.000 1.153 156 P CA 1.201 64.283 63.100 -0.030 0.000 0.777 156 P CB 0.124 31.809 31.700 -0.024 0.000 0.794 157 V N -0.223 119.657 119.914 -0.058 0.000 2.426 157 V HA -0.110 4.010 4.120 -0.000 0.000 0.242 157 V C 2.538 178.622 176.094 -0.017 0.000 1.036 157 V CA 0.910 63.163 62.300 -0.078 0.000 1.044 157 V CB -1.133 30.586 31.823 -0.173 0.000 0.688 157 V HN -0.013 nan 8.190 nan 0.000 0.462 158 L N 0.896 122.079 121.223 -0.067 0.000 2.079 158 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 158 L C 2.114 178.959 176.870 -0.042 0.000 1.081 158 L CA 1.823 56.599 54.840 -0.107 0.000 0.752 158 L CB -0.998 40.826 42.059 -0.391 0.000 0.896 158 L HN 0.358 nan 8.230 nan 0.000 0.433 159 N N -0.827 117.848 118.700 -0.043 0.000 2.520 159 N HA -0.095 4.645 4.740 -0.000 0.000 0.185 159 N C 1.726 177.239 175.510 0.005 0.000 1.068 159 N CA 0.738 53.774 53.050 -0.022 0.000 0.911 159 N CB 0.047 38.518 38.487 -0.027 0.000 0.961 159 N HN 0.415 nan 8.380 nan 0.000 0.446 160 L N 0.639 121.879 121.223 0.028 0.000 2.341 160 L HA 0.123 4.463 4.340 -0.000 0.000 0.214 160 L C 0.633 177.544 176.870 0.067 0.000 1.115 160 L CA 0.264 55.134 54.840 0.051 0.000 0.820 160 L CB 0.021 42.120 42.059 0.067 0.000 0.944 160 L HN 0.003 nan 8.230 nan 0.000 0.452 161 I N 0.526 121.141 120.570 0.076 0.000 2.494 161 I HA -0.068 4.102 4.170 -0.000 0.000 0.289 161 I C 1.420 177.550 176.117 0.021 0.000 1.106 161 I CA 0.111 61.445 61.300 0.057 0.000 1.369 161 I CB 0.661 38.693 38.000 0.052 0.000 1.410 161 I HN 0.183 nan 8.210 nan 0.000 0.523 162 E N 4.189 124.400 120.200 0.018 0.000 2.065 162 E HA -0.212 4.138 4.350 -0.000 0.000 0.201 162 E C 0.333 176.932 176.600 -0.002 0.000 1.016 162 E CA 1.266 57.671 56.400 0.007 0.000 0.818 162 E CB 0.133 29.837 29.700 0.007 0.000 0.749 162 E HN 0.569 nan 8.360 nan 0.000 0.453 163 Q N -0.219 119.576 119.800 -0.008 0.000 2.331 163 Q HA 0.137 4.477 4.340 -0.000 0.000 0.257 163 Q C -1.951 174.038 176.000 -0.019 0.000 0.957 163 Q CA -1.856 53.939 55.803 -0.014 0.000 0.923 163 Q CB 1.256 29.983 28.738 -0.017 0.000 1.212 163 Q HN -0.000 nan 8.270 nan 0.000 0.443 164 P HA -0.244 nan 4.420 nan 0.000 0.216 164 P C 0.829 178.115 177.300 -0.023 0.000 1.157 164 P CA 1.555 64.642 63.100 -0.021 0.000 0.880 164 P CB 0.476 32.165 31.700 -0.018 0.000 0.791 165 Q N -0.685 119.102 119.800 -0.023 0.000 2.173 165 Q HA -0.180 4.160 4.340 -0.000 0.000 0.208 165 Q C 2.163 178.143 176.000 -0.033 0.000 0.989 165 Q CA 1.619 57.407 55.803 -0.026 0.000 0.872 165 Q CB -0.775 27.948 28.738 -0.026 0.000 0.909 165 Q HN 0.329 nan 8.270 nan 0.000 0.420 166 R N 0.001 120.478 120.500 -0.038 0.000 2.115 166 R HA 0.051 4.391 4.340 -0.000 0.000 0.226 166 R C 2.215 178.486 176.300 -0.049 0.000 1.100 166 R CA 0.741 56.809 56.100 -0.054 0.000 0.980 166 R CB -0.152 30.110 30.300 -0.062 0.000 0.875 166 R HN 0.233 nan 8.270 nan 0.000 0.445 167 R N 1.129 121.609 120.500 -0.035 0.000 2.105 167 R HA -0.146 4.194 4.340 -0.000 0.000 0.239 167 R C 1.942 178.231 176.300 -0.017 0.000 1.135 167 R CA 1.493 57.574 56.100 -0.032 0.000 0.967 167 R CB -0.091 30.182 30.300 -0.045 0.000 0.861 167 R HN 0.409 nan 8.270 nan 0.000 0.442 168 E N -0.234 119.959 120.200 -0.011 0.000 2.204 168 E HA -0.151 4.198 4.350 -0.000 0.000 0.194 168 E C 1.863 178.486 176.600 0.039 0.000 0.989 168 E CA 1.565 57.972 56.400 0.012 0.000 0.824 168 E CB -0.218 29.484 29.700 0.003 0.000 0.756 168 E HN 0.466 nan 8.360 nan 0.000 0.477 169 T N -0.067 114.495 114.554 0.012 0.000 2.897 169 T HA -0.115 4.235 4.350 -0.000 0.000 0.271 169 T C 1.748 176.537 174.700 0.147 0.000 1.084 169 T CA 0.780 62.886 62.100 0.010 0.000 1.123 169 T CB -0.243 68.575 68.868 -0.083 0.000 0.865 169 T HN 0.124 nan 8.240 nan 0.000 0.496 170 L N -0.008 121.329 121.223 0.191 0.000 2.611 170 L HA 0.449 4.789 4.340 -0.000 0.000 0.229 170 L C 0.225 177.264 176.870 0.281 0.000 1.137 170 L CA -0.088 54.952 54.840 0.333 0.000 0.901 170 L CB -0.140 42.094 42.059 0.291 0.000 1.098 170 L HN 0.280 nan 8.230 nan 0.000 0.456 171 I N 0.649 121.357 120.570 0.229 0.000 2.330 171 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 171 I C 0.597 176.832 176.117 0.197 0.000 1.001 171 I CA -0.338 61.056 61.300 0.156 0.000 1.193 171 I CB 1.568 39.635 38.000 0.112 0.000 1.345 171 I HN -0.066 nan 8.210 nan 0.000 0.461 172 A N 5.168 128.042 122.820 0.091 0.000 2.440 172 A HA 0.598 4.918 4.320 -0.000 0.000 0.251 172 A C 0.364 178.121 177.584 0.288 0.000 1.089 172 A CA -0.437 51.708 52.037 0.180 0.000 0.779 172 A CB 0.136 19.093 19.000 -0.072 0.000 1.022 172 A HN 0.722 nan 8.150 nan 0.000 0.492 173 K N 3.004 123.573 120.400 0.283 0.000 2.262 173 K HA 0.415 4.735 4.320 -0.000 0.000 0.282 173 K C 0.235 176.965 176.600 0.217 0.000 1.066 173 K CA -0.529 55.896 56.287 0.230 0.000 0.901 173 K CB 0.341 32.919 32.500 0.131 0.000 1.089 173 K HN 0.913 nan 8.250 nan 0.000 0.476 174 R N 1.303 121.910 120.500 0.179 0.000 2.570 174 R HA 0.335 4.675 4.340 -0.000 0.000 0.277 174 R C 0.234 176.452 176.300 -0.136 0.000 1.039 174 R CA 0.789 56.776 56.100 -0.188 0.000 1.065 174 R CB -0.236 29.955 30.300 -0.182 0.000 0.964 174 R HN 1.016 nan 8.270 nan 0.000 0.428 175 C N 0.687 119.859 119.300 -0.214 0.000 3.258 175 C HA 0.728 5.188 4.460 -0.000 0.000 0.376 175 C C -1.097 173.812 174.990 -0.136 0.000 1.869 175 C CA -0.966 57.980 59.018 -0.121 0.000 1.189 175 C CB 1.366 29.067 27.740 -0.065 0.000 2.230 175 C HN 0.857 nan 8.230 nan 0.000 0.432 176 E N -0.551 119.600 120.200 -0.082 0.000 2.308 176 E HA 0.726 5.076 4.350 -0.000 0.000 0.275 176 E C -1.879 174.700 176.600 -0.036 0.000 0.890 176 E CA -0.392 55.971 56.400 -0.061 0.000 0.754 176 E CB 2.208 31.880 29.700 -0.046 0.000 1.207 176 E HN 0.728 nan 8.360 nan 0.000 0.426 177 V N 4.810 124.711 119.914 -0.022 0.000 2.447 177 V HA 0.278 4.398 4.120 -0.000 0.000 0.292 177 V C -0.911 175.188 176.094 0.009 0.000 1.021 177 V CA -0.743 61.553 62.300 -0.006 0.000 0.850 177 V CB 1.660 33.480 31.823 -0.005 0.000 1.005 177 V HN 0.947 nan 8.190 nan 0.000 0.426 178 D N 4.093 124.497 120.400 0.007 0.000 2.705 178 D HA -0.180 4.460 4.640 -0.000 0.000 0.240 178 D C 1.317 177.622 176.300 0.009 0.000 1.137 178 D CA 1.421 55.428 54.000 0.012 0.000 0.677 178 D CB -0.899 39.914 40.800 0.022 0.000 1.049 178 D HN 1.419 nan 8.370 nan 0.000 0.427 179 G N 0.127 108.927 108.800 0.000 0.000 2.269 179 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.277 179 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.277 179 G C 0.293 175.192 174.900 -0.001 0.000 1.008 179 G CA 1.306 46.404 45.100 -0.004 0.000 0.774 179 G HN 0.698 nan 8.290 nan 0.000 0.511 180 K N 0.250 120.652 120.400 0.004 0.000 2.164 180 K HA 0.641 4.961 4.320 -0.000 0.000 0.258 180 K C 0.427 177.023 176.600 -0.007 0.000 0.951 180 K CA -0.390 55.907 56.287 0.016 0.000 0.844 180 K CB 1.004 33.532 32.500 0.046 0.000 1.099 180 K HN -0.019 nan 8.250 nan 0.000 0.435 181 T N 2.423 116.973 114.554 -0.007 0.000 2.853 181 T HA 0.453 4.803 4.350 -0.000 0.000 0.298 181 T C -0.416 174.246 174.700 -0.064 0.000 0.978 181 T CA -0.083 61.977 62.100 -0.067 0.000 1.152 181 T CB 0.745 69.586 68.868 -0.045 0.000 0.914 181 T HN 0.658 nan 8.240 nan 0.000 0.539 182 A N 3.189 125.908 122.820 -0.169 0.000 2.527 182 A HA 0.828 5.148 4.320 -0.000 0.000 0.293 182 A C -1.814 175.602 177.584 -0.280 0.000 1.117 182 A CA -0.912 51.067 52.037 -0.096 0.000 0.723 182 A CB 1.376 20.351 19.000 -0.043 0.000 1.313 182 A HN 0.751 nan 8.150 nan 0.000 0.411 183 Y N -0.228 120.122 120.300 0.083 0.000 2.421 183 Y HA 0.588 5.138 4.550 -0.000 0.000 0.339 183 Y C 0.163 176.095 175.900 0.054 0.000 0.996 183 Y CA -0.490 57.674 58.100 0.106 0.000 1.046 183 Y CB 1.988 40.562 38.460 0.190 0.000 1.226 183 Y HN 0.771 nan 8.280 nan 0.000 0.445 184 R N 3.320 123.934 120.500 0.191 0.000 2.265 184 R HA 0.505 4.845 4.340 -0.000 0.000 0.319 184 R C -1.916 174.514 176.300 0.217 0.000 1.006 184 R CA -0.512 55.647 56.100 0.099 0.000 0.880 184 R CB 0.576 30.895 30.300 0.032 0.000 1.077 184 R HN 0.670 nan 8.270 nan 0.000 0.454 185 F N 4.920 124.870 119.950 -0.001 0.000 2.646 185 F HA 0.332 4.858 4.527 -0.000 0.000 0.364 185 F C -1.184 174.702 175.800 0.143 0.000 1.137 185 F CA -0.952 57.108 58.000 0.100 0.000 1.085 185 F CB 0.937 40.040 39.000 0.171 0.000 1.331 185 F HN 0.484 nan 8.300 nan 0.000 0.472 186 D N 6.224 126.511 120.400 -0.189 0.000 2.255 186 D HA 0.407 5.047 4.640 -0.000 0.000 0.249 186 D C -0.110 175.955 176.300 -0.392 0.000 1.078 186 D CA 0.237 54.149 54.000 -0.146 0.000 0.896 186 D CB 2.214 43.037 40.800 0.039 0.000 1.194 186 D HN 0.430 nan 8.370 nan 0.000 0.429 187 I N 2.094 122.571 120.570 -0.155 0.000 2.404 187 I HA 0.303 4.473 4.170 -0.000 0.000 0.293 187 I C 0.282 176.452 176.117 0.087 0.000 0.992 187 I CA -0.697 60.526 61.300 -0.130 0.000 1.149 187 I CB 1.327 39.323 38.000 -0.006 0.000 1.315 187 I HN -0.041 nan 8.210 nan 0.000 0.446 188 R N 6.560 127.093 120.500 0.054 0.000 2.310 188 R HA 0.429 4.769 4.340 -0.000 0.000 0.316 188 R C 0.553 176.945 176.300 0.153 0.000 1.004 188 R CA -0.502 55.660 56.100 0.105 0.000 0.900 188 R CB 1.442 31.739 30.300 -0.004 0.000 1.152 188 R HN 0.674 nan 8.270 nan 0.000 0.513 189 I N 0.679 121.370 120.570 0.202 0.000 2.286 189 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 189 I C 1.054 177.290 176.117 0.198 0.000 1.115 189 I CA 1.524 62.971 61.300 0.245 0.000 1.392 189 I CB 0.064 38.119 38.000 0.091 0.000 1.065 189 I HN 0.496 nan 8.210 nan 0.000 0.418 190 Q N -0.615 119.250 119.800 0.108 0.000 2.418 190 Q HA 0.473 4.812 4.340 -0.000 0.000 0.282 190 Q C -0.272 175.742 176.000 0.024 0.000 1.044 190 Q CA 0.028 55.869 55.803 0.063 0.000 0.813 190 Q CB 2.215 30.978 28.738 0.042 0.000 1.428 190 Q HN 0.276 nan 8.270 nan 0.000 0.402 191 G N 1.981 110.785 108.800 0.007 0.000 2.542 191 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.235 191 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.235 191 G C -0.685 174.195 174.900 -0.033 0.000 1.286 191 G CA -0.027 45.064 45.100 -0.016 0.000 0.904 191 G HN 0.725 nan 8.290 nan 0.000 0.577 192 E N 1.452 121.624 120.200 -0.047 0.000 2.493 192 E HA 0.366 4.716 4.350 -0.000 0.000 0.255 192 E C 1.385 177.941 176.600 -0.074 0.000 0.999 192 E CA 1.338 57.703 56.400 -0.059 0.000 0.934 192 E CB -0.497 29.164 29.700 -0.066 0.000 0.940 192 E HN 2.336 nan 8.360 nan 0.000 0.473 193 G N 3.937 112.693 108.800 -0.072 0.000 2.147 193 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.244 193 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.244 193 G C 0.095 174.939 174.900 -0.093 0.000 1.005 193 G CA 0.429 45.478 45.100 -0.085 0.000 0.713 193 G HN 0.682 nan 8.290 nan 0.000 0.515 194 E N 1.078 121.232 120.200 -0.077 0.000 2.480 194 E HA 0.266 4.616 4.350 -0.000 0.000 0.258 194 E C 0.695 177.187 176.600 -0.179 0.000 0.984 194 E CA 0.423 56.776 56.400 -0.078 0.000 0.930 194 E CB 0.229 29.911 29.700 -0.030 0.000 0.936 194 E HN 0.262 nan 8.360 nan 0.000 0.466 195 T N 3.236 117.620 114.554 -0.283 0.000 2.918 195 T HA 0.087 4.437 4.350 -0.000 0.000 0.302 195 T C 0.030 174.222 174.700 -0.847 0.000 1.045 195 T CA -0.709 61.088 62.100 -0.505 0.000 1.114 195 T CB 1.060 69.596 68.868 -0.554 0.000 0.965 195 T HN 0.282 nan 8.240 nan 0.000 0.540 196 V N 3.499 123.034 119.914 -0.632 0.000 2.715 196 V HA 0.275 4.394 4.120 -0.000 0.000 0.299 196 V C -0.368 175.136 176.094 -0.984 0.000 1.054 196 V CA 0.231 62.135 62.300 -0.660 0.000 1.077 196 V CB -0.180 31.358 31.823 -0.476 0.000 0.972 196 V HN 0.640 nan 8.190 nan 0.000 0.484 197 F N 3.849 123.568 119.950 -0.386 0.000 2.551 197 F HA 0.699 5.226 4.527 0.000 0.000 0.316 197 F C -0.271 175.312 175.800 -0.363 0.000 1.089 197 F CA -0.836 56.976 58.000 -0.314 0.000 0.915 197 F CB 1.480 40.400 39.000 -0.133 0.000 1.186 197 F HN 0.241 nan 8.300 nan 0.000 0.456 198 F N 0.376 120.518 119.950 0.320 0.000 2.497 198 F HA 0.517 5.044 4.527 -0.000 0.000 0.331 198 F C -0.212 175.662 175.800 0.124 0.000 1.060 198 F CA -0.866 57.278 58.000 0.239 0.000 0.989 198 F CB 1.134 40.340 39.000 0.344 0.000 1.245 198 F HN 0.274 nan 8.300 nan 0.000 0.486 199 D N 0.471 121.060 120.400 0.316 0.000 2.646 199 D HA 0.595 5.235 4.640 -0.000 0.000 0.245 199 D C -1.213 175.161 176.300 0.123 0.000 1.099 199 D CA -0.187 53.847 54.000 0.057 0.000 0.849 199 D CB 1.367 42.199 40.800 0.053 0.000 1.448 199 D HN 0.289 nan 8.370 nan 0.000 0.489 200 F N 0.000 119.966 119.950 0.026 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.985 58.000 -0.026 0.000 1.383 200 F CB 0.000 38.946 39.000 -0.090 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574