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 3pci_1_C 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 0.000 177.300 177.300 0.000 0.000 1.155 1 P CA 0.000 63.100 63.100 0.001 0.000 0.800 1 P CB 0.000 31.700 31.700 0.001 0.000 0.726 2 I N 1.358 121.928 120.570 0.001 0.000 2.496 2 I HA 0.216 4.386 4.170 -0.001 0.000 0.285 2 I C 0.398 176.515 176.117 0.000 0.000 1.080 2 I CA 0.094 61.395 61.300 0.001 0.000 1.404 2 I CB 0.151 38.152 38.000 0.001 0.000 1.403 2 I HN 0.257 nan 8.210 nan 0.000 0.539 3 E N 5.856 126.056 120.200 0.000 0.000 2.210 3 E HA 0.436 4.785 4.350 -0.001 0.000 0.266 3 E C -0.669 175.931 176.600 -0.000 0.000 0.883 3 E CA -0.902 55.498 56.400 -0.000 0.000 0.761 3 E CB 2.746 32.445 29.700 -0.001 0.000 1.156 3 E HN 0.196 nan 8.360 nan 0.000 0.412 4 L N 1.426 122.649 121.223 -0.000 0.000 2.569 4 L HA 0.404 4.744 4.340 -0.001 0.000 0.247 4 L C 0.474 177.344 176.870 -0.001 0.000 1.135 4 L CA -0.749 54.091 54.840 -0.000 0.000 0.812 4 L CB 0.178 42.237 42.059 0.000 0.000 1.431 4 L HN 0.465 nan 8.230 nan 0.000 0.499 5 L N 2.373 123.595 121.223 -0.001 0.000 2.456 5 L HA 0.179 4.519 4.340 -0.001 0.000 0.272 5 L C -1.783 175.087 176.870 -0.001 0.000 1.189 5 L CA -1.474 53.365 54.840 -0.001 0.000 0.846 5 L CB 0.037 42.096 42.059 -0.001 0.000 1.111 5 L HN 0.494 nan 8.230 nan 0.000 0.475 6 P HA 0.118 nan 4.420 nan 0.000 0.278 6 P C -0.750 176.550 177.300 0.000 0.000 1.238 6 P CA -0.543 62.557 63.100 -0.001 0.000 0.794 6 P CB 0.799 32.498 31.700 -0.002 0.000 0.955 7 E N 0.920 121.121 120.200 0.001 0.000 2.373 7 E HA 0.086 4.436 4.350 -0.001 0.000 0.267 7 E C -0.417 176.186 176.600 0.005 0.000 1.032 7 E CA -0.228 56.175 56.400 0.005 0.000 0.889 7 E CB 0.412 30.116 29.700 0.007 0.000 0.984 7 E HN 0.333 nan 8.360 nan 0.000 0.425 8 T N 6.290 120.848 114.554 0.007 0.000 2.902 8 T HA 0.104 4.454 4.350 -0.001 0.000 0.301 8 T C -2.161 172.547 174.700 0.012 0.000 1.012 8 T CA -0.963 61.141 62.100 0.007 0.000 1.151 8 T CB 0.382 69.254 68.868 0.006 0.000 0.946 8 T HN 0.401 nan 8.240 nan 0.000 0.542 9 P HA 0.203 nan 4.420 nan 0.000 0.271 9 P C -0.125 177.188 177.300 0.021 0.000 1.216 9 P CA -0.400 62.706 63.100 0.010 0.000 0.776 9 P CB 0.529 32.231 31.700 0.003 0.000 0.881 10 S N 1.981 117.699 115.700 0.030 0.000 2.593 10 S HA 0.217 4.686 4.470 -0.001 0.000 0.269 10 S C -0.419 174.202 174.600 0.036 0.000 1.334 10 S CA -0.261 57.972 58.200 0.055 0.000 1.015 10 S CB -0.089 63.152 63.200 0.067 0.000 0.912 10 S HN 0.346 nan 8.310 nan 0.000 0.541 11 Q N 1.134 120.961 119.800 0.046 0.000 2.418 11 Q HA 0.261 4.600 4.340 -0.001 0.000 0.282 11 Q C -0.590 175.436 176.000 0.044 0.000 1.044 11 Q CA -0.588 55.231 55.803 0.028 0.000 0.813 11 Q CB 1.556 30.300 28.738 0.011 0.000 1.428 11 Q HN 0.782 nan 8.270 nan 0.000 0.402 12 T N 0.067 114.638 114.554 0.028 0.000 2.940 12 T HA 0.204 4.553 4.350 -0.001 0.000 0.309 12 T C 1.208 175.920 174.700 0.019 0.000 1.056 12 T CA 0.774 62.894 62.100 0.034 0.000 1.137 12 T CB 0.512 69.384 68.868 0.006 0.000 0.976 12 T HN 0.618 nan 8.240 nan 0.000 0.547 13 A N 3.766 126.610 122.820 0.039 0.000 2.015 13 A HA 0.441 4.761 4.320 -0.001 0.000 0.219 13 A C 1.484 179.023 177.584 -0.074 0.000 1.163 13 A CA 1.116 53.131 52.037 -0.037 0.000 0.646 13 A CB -1.428 17.545 19.000 -0.044 0.000 0.806 13 A HN 2.004 nan 8.150 nan 0.000 0.448 14 G N -1.838 106.924 108.800 -0.063 0.000 2.795 14 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.664 14 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.664 14 G C -1.398 173.397 174.900 -0.175 0.000 1.381 14 G CA -0.203 44.825 45.100 -0.119 0.000 0.853 14 G HN 0.159 nan 8.290 nan 0.000 0.545 15 P HA 0.018 nan 4.420 nan 0.000 0.219 15 P C 0.907 178.015 177.300 -0.321 0.000 1.150 15 P CA 1.477 64.335 63.100 -0.403 0.000 0.814 15 P CB -0.031 31.238 31.700 -0.719 0.000 0.787 16 Y N -1.245 119.068 120.300 0.021 0.000 2.495 16 Y HA 0.146 4.696 4.550 -0.001 0.000 0.293 16 Y C 2.212 178.087 175.900 -0.041 0.000 1.186 16 Y CA -1.059 57.065 58.100 0.041 0.000 1.266 16 Y CB -1.449 37.019 38.460 0.013 0.000 1.101 16 Y HN -0.221 nan 8.280 nan 0.000 0.517 17 V N 0.470 120.318 119.914 -0.109 0.000 2.439 17 V HA -0.376 3.743 4.120 -0.001 0.000 0.253 17 V C 1.817 177.713 176.094 -0.330 0.000 1.074 17 V CA 2.411 64.529 62.300 -0.302 0.000 1.076 17 V CB -0.275 31.277 31.823 -0.453 0.000 0.664 17 V HN 0.546 nan 8.190 nan 0.000 0.461 18 H N 0.236 119.338 119.070 0.053 0.000 2.456 18 H HA -0.094 4.461 4.556 -0.000 0.000 0.296 18 H C 2.170 177.510 175.328 0.021 0.000 1.079 18 H CA 1.888 57.981 56.048 0.075 0.000 1.322 18 H CB -0.570 29.317 29.762 0.207 0.000 1.388 18 H HN 0.660 nan 8.280 nan 0.000 0.538 19 I N -0.702 119.947 120.570 0.131 0.000 2.454 19 I HA -0.086 4.084 4.170 -0.001 0.000 0.254 19 I C 2.150 178.260 176.117 -0.011 0.000 1.156 19 I CA 1.875 63.210 61.300 0.058 0.000 1.433 19 I CB -0.230 37.800 38.000 0.050 0.000 1.082 19 I HN 0.246 nan 8.210 nan 0.000 0.432 20 G N 1.291 110.051 108.800 -0.065 0.000 2.576 20 G HA2 0.184 4.144 3.960 -0.001 0.000 0.210 20 G HA3 0.184 4.144 3.960 -0.001 0.000 0.210 20 G C 1.389 176.210 174.900 -0.132 0.000 1.143 20 G CA 0.262 45.297 45.100 -0.109 0.000 0.819 20 G HN 0.439 nan 8.290 nan 0.000 0.534 21 L N -0.404 120.698 121.223 -0.201 0.000 2.966 21 L HA 0.550 4.890 4.340 -0.001 0.000 0.262 21 L C 0.791 177.720 176.870 0.098 0.000 1.165 21 L CA 0.104 54.856 54.840 -0.147 0.000 0.978 21 L CB 1.049 42.757 42.059 -0.586 0.000 1.337 21 L HN 0.157 nan 8.230 nan 0.000 0.563 22 A N -0.088 122.775 122.820 0.073 0.000 3.409 22 A HA 0.453 4.772 4.320 -0.001 0.000 0.282 22 A C 0.554 178.101 177.584 -0.062 0.000 1.064 22 A CA -0.303 51.769 52.037 0.059 0.000 0.889 22 A CB 0.176 19.441 19.000 0.442 0.000 1.251 22 A HN 0.066 nan 8.150 nan 0.000 0.538 23 L N 0.385 121.534 121.223 -0.124 0.000 1.978 23 L HA -0.227 4.113 4.340 -0.001 0.000 0.218 23 L C 2.378 179.172 176.870 -0.128 0.000 1.075 23 L CA 2.567 57.349 54.840 -0.097 0.000 0.767 23 L CB -0.705 41.305 42.059 -0.083 0.000 0.890 23 L HN 0.760 nan 8.230 nan 0.000 0.434 24 E N -0.888 119.161 120.200 -0.251 0.000 2.035 24 E HA -0.326 4.024 4.350 -0.001 0.000 0.204 24 E C 2.236 178.747 176.600 -0.148 0.000 1.025 24 E CA 1.555 57.825 56.400 -0.216 0.000 0.835 24 E CB -0.338 29.170 29.700 -0.320 0.000 0.764 24 E HN 0.509 nan 8.360 nan 0.000 0.457 25 A N 0.877 123.574 122.820 -0.204 0.000 1.997 25 A HA -0.232 4.087 4.320 -0.001 0.000 0.221 25 A C 2.278 179.837 177.584 -0.041 0.000 1.172 25 A CA 1.969 53.889 52.037 -0.196 0.000 0.645 25 A CB -0.744 18.099 19.000 -0.261 0.000 0.813 25 A HN 0.360 nan 8.150 nan 0.000 0.454 26 A N -1.632 121.233 122.820 0.075 0.000 2.168 26 A HA 0.365 4.684 4.320 -0.001 0.000 0.215 26 A C 1.835 179.488 177.584 0.114 0.000 1.152 26 A CA 1.310 53.454 52.037 0.178 0.000 0.716 26 A CB -1.111 17.975 19.000 0.143 0.000 0.794 26 A HN 2.067 nan 8.150 nan 0.000 0.465 27 G N -0.439 108.393 108.800 0.053 0.000 2.256 27 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.272 27 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.272 27 G C -0.458 174.447 174.900 0.007 0.000 1.076 27 G CA 0.226 45.343 45.100 0.029 0.000 0.882 27 G HN 0.526 nan 8.290 nan 0.000 0.497 28 N N 0.119 118.814 118.700 -0.009 0.000 2.312 28 N HA 0.631 5.371 4.740 -0.001 0.000 0.296 28 N C -2.574 172.918 175.510 -0.031 0.000 1.193 28 N CA -1.568 51.472 53.050 -0.017 0.000 0.773 28 N CB 2.137 40.616 38.487 -0.012 0.000 1.435 28 N HN 0.099 nan 8.380 nan 0.000 0.484 29 P HA 0.047 nan 4.420 nan 0.000 0.268 29 P C -0.032 177.247 177.300 -0.035 0.000 1.204 29 P CA 0.040 63.122 63.100 -0.029 0.000 0.768 29 P CB 0.219 31.907 31.700 -0.020 0.000 0.842 30 T N 1.389 115.919 114.554 -0.041 0.000 2.862 30 T HA 0.515 4.865 4.350 -0.001 0.000 0.276 30 T C 0.499 175.186 174.700 -0.021 0.000 0.974 30 T CA -0.759 61.315 62.100 -0.043 0.000 0.966 30 T CB 1.182 70.012 68.868 -0.064 0.000 1.072 30 T HN 0.298 nan 8.240 nan 0.000 0.538 31 R N -0.171 120.323 120.500 -0.010 0.000 2.705 31 R HA 0.379 4.719 4.340 -0.001 0.000 0.246 31 R C 0.994 177.303 176.300 0.015 0.000 1.142 31 R CA -0.872 55.230 56.100 0.003 0.000 1.114 31 R CB 0.358 30.662 30.300 0.008 0.000 1.256 31 R HN 0.623 nan 8.270 nan 0.000 0.536 32 D N 0.994 121.406 120.400 0.021 0.000 2.116 32 D HA -0.154 4.485 4.640 -0.001 0.000 0.193 32 D C -0.089 176.239 176.300 0.046 0.000 0.998 32 D CA 1.753 55.770 54.000 0.029 0.000 0.836 32 D CB 0.253 41.069 40.800 0.027 0.000 0.951 32 D HN 0.352 nan 8.370 nan 0.000 0.449 33 Q N 0.505 120.340 119.800 0.058 0.000 2.327 33 Q HA 0.316 4.656 4.340 -0.001 0.000 0.270 33 Q C -0.634 175.430 176.000 0.106 0.000 1.022 33 Q CA -0.515 55.344 55.803 0.093 0.000 0.773 33 Q CB 2.301 31.103 28.738 0.107 0.000 1.251 33 Q HN -0.018 nan 8.270 nan 0.000 0.457 34 E N 2.142 122.423 120.200 0.135 0.000 2.277 34 E HA 0.478 4.828 4.350 -0.001 0.000 0.266 34 E C -0.770 175.986 176.600 0.260 0.000 0.901 34 E CA -0.898 55.593 56.400 0.151 0.000 0.782 34 E CB 2.348 32.103 29.700 0.093 0.000 1.228 34 E HN 0.495 nan 8.360 nan 0.000 0.424 35 I N 1.858 122.595 120.570 0.279 0.000 2.312 35 I HA 0.312 4.482 4.170 -0.001 0.000 0.290 35 I C 0.029 176.441 176.117 0.492 0.000 1.008 35 I CA -0.260 61.242 61.300 0.335 0.000 1.226 35 I CB 0.897 39.007 38.000 0.184 0.000 1.371 35 I HN 0.270 nan 8.210 nan 0.000 0.468 36 W N 5.421 126.812 121.300 0.152 0.000 3.831 36 W HA 0.177 4.836 4.660 -0.001 0.000 0.369 36 W C 0.244 176.805 176.519 0.071 0.000 1.128 36 W CA -0.532 56.875 57.345 0.103 0.000 0.988 36 W CB 1.251 30.779 29.460 0.114 0.000 1.678 36 W HN 0.536 nan 8.180 nan 0.000 0.619 37 N N 1.675 119.945 118.700 -0.718 0.000 2.434 37 N HA -0.009 4.730 4.740 -0.001 0.000 0.196 37 N C -0.165 175.304 175.510 -0.069 0.000 1.183 37 N CA 0.275 53.018 53.050 -0.511 0.000 0.849 37 N CB -0.196 37.855 38.487 -0.726 0.000 0.992 37 N HN 0.184 nan 8.380 nan 0.000 0.460 38 R N 0.364 120.903 120.500 0.065 0.000 2.332 38 R HA 0.299 4.639 4.340 -0.001 0.000 0.306 38 R C 0.212 176.550 176.300 0.063 0.000 1.117 38 R CA -0.441 55.747 56.100 0.145 0.000 1.108 38 R CB 0.352 30.741 30.300 0.148 0.000 1.126 38 R HN 0.000 nan 8.270 nan 0.000 0.548 39 L N 1.960 123.192 121.223 0.015 0.000 2.156 39 L HA 0.195 4.534 4.340 -0.001 0.000 0.208 39 L C 0.799 177.586 176.870 -0.139 0.000 1.095 39 L CA 1.207 55.961 54.840 -0.144 0.000 0.770 39 L CB -0.069 41.860 42.059 -0.217 0.000 0.914 39 L HN 0.515 nan 8.230 nan 0.000 0.439 40 A N -0.796 122.080 122.820 0.094 0.000 2.342 40 A HA 0.542 4.861 4.320 -0.001 0.000 0.323 40 A C -0.234 177.461 177.584 0.185 0.000 1.125 40 A CA -0.647 51.514 52.037 0.205 0.000 0.785 40 A CB 0.710 19.821 19.000 0.184 0.000 1.221 40 A HN 0.027 nan 8.150 nan 0.000 0.463 41 K N 2.371 122.876 120.400 0.175 0.000 2.185 41 K HA 0.304 4.624 4.320 -0.001 0.000 0.271 41 K C -1.782 174.945 176.600 0.211 0.000 1.013 41 K CA -1.777 54.593 56.287 0.138 0.000 0.943 41 K CB 0.989 33.544 32.500 0.092 0.000 0.998 41 K HN 0.319 nan 8.250 nan 0.000 0.468 42 P HA -0.246 nan 4.420 nan 0.000 0.218 42 P C 0.297 177.575 177.300 -0.036 0.000 1.150 42 P CA 1.461 64.561 63.100 -0.000 0.000 0.841 42 P CB 0.072 31.747 31.700 -0.042 0.000 0.784 43 D N -1.546 118.881 120.400 0.045 0.000 2.352 43 D HA 0.117 4.756 4.640 -0.001 0.000 0.236 43 D C 0.152 176.518 176.300 0.110 0.000 1.148 43 D CA -0.252 53.773 54.000 0.041 0.000 0.844 43 D CB -0.168 40.648 40.800 0.026 0.000 0.933 43 D HN 0.019 nan 8.370 nan 0.000 0.507 44 A N 1.832 124.794 122.820 0.237 0.000 2.310 44 A HA 0.528 4.848 4.320 -0.001 0.000 0.299 44 A C -2.357 175.350 177.584 0.206 0.000 1.147 44 A CA -1.353 50.797 52.037 0.187 0.000 0.818 44 A CB 0.596 19.704 19.000 0.180 0.000 1.096 44 A HN 0.071 nan 8.150 nan 0.000 0.495 45 P HA 0.456 nan 4.420 nan 0.000 0.272 45 P C 0.481 177.715 177.300 -0.109 0.000 1.223 45 P CA 1.156 64.249 63.100 -0.010 0.000 0.784 45 P CB 0.791 32.456 31.700 -0.058 0.000 0.923 46 G N 0.811 109.567 108.800 -0.073 0.000 2.462 46 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.685 46 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.685 46 G C -1.134 173.751 174.900 -0.025 0.000 1.295 46 G CA -0.734 44.288 45.100 -0.131 0.000 0.941 46 G HN 0.677 nan 8.290 nan 0.000 0.554 47 E N 0.695 120.852 120.200 -0.071 0.000 1.932 47 E HA 0.211 4.561 4.350 -0.001 0.000 0.275 47 E C 0.298 176.907 176.600 0.014 0.000 1.159 47 E CA -0.468 55.932 56.400 0.001 0.000 0.905 47 E CB -0.239 29.429 29.700 -0.052 0.000 1.059 47 E HN 0.488 nan 8.360 nan 0.000 0.400 48 H N 5.030 124.090 119.070 -0.016 0.000 3.034 48 H HA 0.096 4.652 4.556 -0.001 0.000 0.324 48 H C 0.537 175.895 175.328 0.050 0.000 1.015 48 H CA 0.585 56.648 56.048 0.025 0.000 1.429 48 H CB 0.492 30.279 29.762 0.041 0.000 1.429 48 H HN 0.499 nan 8.280 nan 0.000 0.585 49 I N 0.592 121.254 120.570 0.153 0.000 3.095 49 I HA 0.427 4.597 4.170 -0.001 0.000 0.310 49 I C -1.462 174.757 176.117 0.169 0.000 1.196 49 I CA -1.387 60.017 61.300 0.172 0.000 0.985 49 I CB 2.484 40.628 38.000 0.240 0.000 1.250 49 I HN 0.291 nan 8.210 nan 0.000 0.446 50 L N 3.999 125.311 121.223 0.149 0.000 2.333 50 L HA 0.673 5.013 4.340 -0.001 0.000 0.280 50 L C -1.652 175.278 176.870 0.099 0.000 1.004 50 L CA -0.232 54.650 54.840 0.069 0.000 0.820 50 L CB 1.623 43.712 42.059 0.050 0.000 1.247 50 L HN 0.633 nan 8.230 nan 0.000 0.416 51 L N 6.486 127.743 121.223 0.058 0.000 2.329 51 L HA 0.680 5.019 4.340 -0.001 0.000 0.279 51 L C -0.767 176.012 176.870 -0.151 0.000 1.014 51 L CA -0.785 54.115 54.840 0.100 0.000 0.814 51 L CB 1.755 43.972 42.059 0.264 0.000 1.257 51 L HN 0.612 nan 8.230 nan 0.000 0.424 52 L N 0.808 121.818 121.223 -0.355 0.000 2.469 52 L HA 1.062 5.402 4.340 -0.001 0.000 0.256 52 L C -0.754 175.524 176.870 -0.987 0.000 1.006 52 L CA -0.279 54.104 54.840 -0.761 0.000 0.832 52 L CB 1.518 43.337 42.059 -0.400 0.000 1.421 52 L HN 0.651 nan 8.230 nan 0.000 0.410 53 G N 0.855 108.848 108.800 -1.345 0.000 2.356 53 G HA2 0.472 4.431 3.960 -0.001 0.000 0.294 53 G HA3 0.472 4.431 3.960 -0.001 0.000 0.294 53 G C -2.136 172.410 174.900 -0.591 0.000 1.423 53 G CA -0.610 44.020 45.100 -0.785 0.000 0.806 53 G HN 0.786 nan 8.290 nan 0.000 0.527 54 Q N -1.171 118.546 119.800 -0.138 0.000 2.399 54 Q HA 0.708 5.048 4.340 -0.001 0.000 0.276 54 Q C -1.075 174.936 176.000 0.018 0.000 1.098 54 Q CA -1.048 54.710 55.803 -0.075 0.000 0.827 54 Q CB 3.250 31.884 28.738 -0.173 0.000 1.386 54 Q HN 0.397 nan 8.270 nan 0.000 0.443 55 V N 1.777 121.623 119.914 -0.112 0.000 2.487 55 V HA 0.447 4.567 4.120 -0.001 0.000 0.298 55 V C -1.357 174.578 176.094 -0.264 0.000 1.028 55 V CA -0.775 61.510 62.300 -0.024 0.000 0.860 55 V CB 0.725 32.607 31.823 0.098 0.000 0.991 55 V HN 0.609 nan 8.190 nan 0.000 0.427 56 Y N 2.112 122.459 120.300 0.078 0.000 2.468 56 Y HA 0.594 5.144 4.550 -0.001 0.000 0.342 56 Y C 0.326 176.260 175.900 0.057 0.000 1.021 56 Y CA -1.239 56.897 58.100 0.060 0.000 1.079 56 Y CB 1.363 39.838 38.460 0.025 0.000 1.226 56 Y HN 0.817 nan 8.280 nan 0.000 0.460 57 D N -0.359 120.158 120.400 0.195 0.000 2.451 57 D HA 0.221 4.861 4.640 -0.001 0.000 0.259 57 D C 1.323 177.673 176.300 0.084 0.000 1.201 57 D CA -0.559 53.511 54.000 0.118 0.000 1.028 57 D CB 0.649 41.509 40.800 0.100 0.000 1.095 57 D HN 0.672 nan 8.370 nan 0.000 0.539 58 G N -0.891 107.935 108.800 0.045 0.000 2.625 58 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.214 58 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.214 58 G C 0.905 175.782 174.900 -0.037 0.000 1.132 58 G CA 0.098 45.206 45.100 0.013 0.000 0.782 58 G HN 0.456 nan 8.290 nan 0.000 0.538 59 N N 0.105 118.755 118.700 -0.084 0.000 2.254 59 N HA 0.109 4.848 4.740 -0.001 0.000 0.190 59 N C 1.671 176.943 175.510 -0.396 0.000 1.107 59 N CA 0.832 53.736 53.050 -0.243 0.000 0.869 59 N CB 0.619 38.949 38.487 -0.262 0.000 0.983 59 N HN 0.353 nan 8.380 nan 0.000 0.487 60 G N 0.597 109.283 108.800 -0.191 0.000 2.141 60 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.242 60 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.242 60 G C -0.334 174.653 174.900 0.145 0.000 0.982 60 G CA -0.054 45.010 45.100 -0.060 0.000 0.662 60 G HN 0.532 nan 8.290 nan 0.000 0.527 61 H N -0.541 118.655 119.070 0.210 0.000 2.511 61 H HA 0.613 5.168 4.556 -0.001 0.000 0.346 61 H C 1.019 176.416 175.328 0.116 0.000 1.128 61 H CA -0.925 55.219 56.048 0.161 0.000 1.342 61 H CB 1.123 30.939 29.762 0.090 0.000 1.470 61 H HN 0.183 nan 8.280 nan 0.000 0.546 62 L N 2.137 123.447 121.223 0.145 0.000 2.439 62 L HA 0.094 4.433 4.340 -0.001 0.000 0.269 62 L C -0.269 176.606 176.870 0.008 0.000 1.179 62 L CA -0.456 54.328 54.840 -0.094 0.000 0.828 62 L CB 0.641 42.640 42.059 -0.099 0.000 1.106 62 L HN 0.373 nan 8.230 nan 0.000 0.467 63 V N 3.932 123.831 119.914 -0.024 0.000 2.294 63 V HA 0.238 4.358 4.120 -0.001 0.000 0.272 63 V C 0.825 176.977 176.094 0.096 0.000 1.027 63 V CA -0.346 61.988 62.300 0.057 0.000 0.823 63 V CB 0.921 32.782 31.823 0.063 0.000 1.030 63 V HN 0.705 nan 8.190 nan 0.000 0.457 64 R N 2.010 122.594 120.500 0.139 0.000 2.317 64 R HA 0.094 4.433 4.340 -0.001 0.000 0.208 64 R C 0.124 176.637 176.300 0.355 0.000 0.914 64 R CA 0.350 56.580 56.100 0.216 0.000 1.060 64 R CB 0.203 30.637 30.300 0.222 0.000 1.015 64 R HN 0.822 nan 8.270 nan 0.000 0.498 65 D N -0.580 120.017 120.400 0.327 0.000 2.571 65 D HA 0.002 4.642 4.640 -0.001 0.000 0.239 65 D C -0.218 176.310 176.300 0.380 0.000 1.267 65 D CA -0.401 53.880 54.000 0.469 0.000 0.823 65 D CB 0.117 41.129 40.800 0.352 0.000 1.056 65 D HN -0.106 nan 8.370 nan 0.000 0.494 66 S N 0.054 115.939 115.700 0.308 0.000 2.592 66 S HA 0.510 4.979 4.470 -0.001 0.000 0.271 66 S C -0.371 174.421 174.600 0.319 0.000 1.326 66 S CA -0.846 57.504 58.200 0.250 0.000 1.024 66 S CB 0.884 64.181 63.200 0.160 0.000 0.921 66 S HN 0.275 nan 8.310 nan 0.000 0.527 67 F N 1.606 121.626 119.950 0.116 0.000 2.539 67 F HA 0.691 5.218 4.527 -0.001 0.000 0.318 67 F C -1.869 173.996 175.800 0.109 0.000 1.135 67 F CA -1.186 56.871 58.000 0.095 0.000 0.915 67 F CB 0.935 39.942 39.000 0.011 0.000 1.176 67 F HN 0.463 nan 8.300 nan 0.000 0.440 68 L N 5.135 125.867 121.223 -0.818 0.000 2.362 68 L HA 0.565 4.904 4.340 -0.001 0.000 0.271 68 L C -0.961 175.433 176.870 -0.792 0.000 1.002 68 L CA -0.526 53.925 54.840 -0.649 0.000 0.818 68 L CB 2.245 43.903 42.059 -0.668 0.000 1.298 68 L HN 0.556 nan 8.230 nan 0.000 0.420 69 E N 1.753 121.719 120.200 -0.391 0.000 2.248 69 E HA 0.695 5.044 4.350 -0.001 0.000 0.267 69 E C -1.250 175.238 176.600 -0.187 0.000 0.877 69 E CA -0.895 55.328 56.400 -0.294 0.000 0.759 69 E CB 3.019 32.737 29.700 0.030 0.000 1.182 69 E HN 0.390 nan 8.360 nan 0.000 0.418 70 V N -0.344 119.401 119.914 -0.282 0.000 2.823 70 V HA 0.681 4.800 4.120 -0.001 0.000 0.312 70 V C -1.232 174.956 176.094 0.157 0.000 1.072 70 V CA -0.756 61.496 62.300 -0.080 0.000 0.937 70 V CB 2.227 33.949 31.823 -0.169 0.000 1.013 70 V HN 0.859 nan 8.190 nan 0.000 0.430 71 W N 5.658 126.998 121.300 0.068 0.000 3.132 71 W HA 0.656 5.316 4.660 -0.000 0.000 0.337 71 W C -1.503 175.167 176.519 0.252 0.000 1.082 71 W CA -0.414 57.067 57.345 0.225 0.000 1.242 71 W CB 2.046 31.671 29.460 0.275 0.000 1.354 71 W HN 1.047 nan 8.180 nan 0.000 0.461 72 Q N 3.783 123.477 119.800 -0.177 0.000 2.482 72 Q HA 0.765 5.104 4.340 -0.001 0.000 0.286 72 Q C -1.406 174.149 176.000 -0.742 0.000 1.007 72 Q CA -0.938 54.678 55.803 -0.311 0.000 0.801 72 Q CB 1.963 30.606 28.738 -0.159 0.000 1.455 72 Q HN 0.363 nan 8.270 nan 0.000 0.398 73 A N 1.256 123.423 122.820 -1.089 0.000 2.313 73 A HA 0.460 4.780 4.320 -0.001 0.000 0.261 73 A C -0.277 176.957 177.584 -0.584 0.000 1.090 73 A CA 0.108 51.468 52.037 -1.129 0.000 0.807 73 A CB 0.050 18.450 19.000 -1.000 0.000 1.055 73 A HN 0.887 nan 8.150 nan 0.000 0.492 74 D N -0.289 119.770 120.400 -0.568 0.000 2.447 74 D HA 0.385 5.024 4.640 -0.001 0.000 0.265 74 D C 1.002 176.929 176.300 -0.622 0.000 1.250 74 D CA 0.167 53.631 54.000 -0.893 0.000 1.046 74 D CB 0.285 40.618 40.800 -0.779 0.000 1.095 74 D HN 0.450 nan 8.370 nan 0.000 0.555 75 A N -0.551 121.919 122.820 -0.584 0.000 2.172 75 A HA -0.134 4.186 4.320 -0.001 0.000 0.216 75 A C 1.376 178.792 177.584 -0.279 0.000 1.154 75 A CA 0.737 52.544 52.037 -0.384 0.000 0.701 75 A CB -0.706 18.092 19.000 -0.337 0.000 0.789 75 A HN 0.488 nan 8.150 nan 0.000 0.465 76 N N -0.488 118.049 118.700 -0.272 0.000 2.280 76 N HA 0.171 4.911 4.740 -0.001 0.000 0.192 76 N C 0.911 176.312 175.510 -0.182 0.000 1.109 76 N CA 0.880 53.817 53.050 -0.188 0.000 0.855 76 N CB 0.358 38.756 38.487 -0.148 0.000 0.974 76 N HN 0.554 nan 8.380 nan 0.000 0.482 77 G N 1.052 109.704 108.800 -0.247 0.000 2.256 77 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.272 77 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.272 77 G C -0.480 174.284 174.900 -0.225 0.000 1.076 77 G CA -0.156 44.801 45.100 -0.238 0.000 0.882 77 G HN 0.368 nan 8.290 nan 0.000 0.497 78 E N -0.847 119.179 120.200 -0.289 0.000 2.234 78 E HA 0.433 4.783 4.350 -0.001 0.000 0.266 78 E C -0.982 175.446 176.600 -0.287 0.000 0.877 78 E CA -0.929 55.353 56.400 -0.197 0.000 0.758 78 E CB 1.478 31.118 29.700 -0.101 0.000 1.170 78 E HN 0.253 nan 8.360 nan 0.000 0.415 79 Y N 1.896 122.142 120.300 -0.091 0.000 2.404 79 Y HA 0.064 4.614 4.550 -0.000 0.000 0.344 79 Y C 0.418 176.308 175.900 -0.017 0.000 0.995 79 Y CA -0.345 57.659 58.100 -0.160 0.000 1.201 79 Y CB 0.821 39.199 38.460 -0.137 0.000 1.151 79 Y HN 0.192 nan 8.280 nan 0.000 0.517 80 Q N 4.179 124.034 119.800 0.092 0.000 2.456 80 Q HA 0.067 4.407 4.340 -0.001 0.000 0.234 80 Q C 0.299 176.472 176.000 0.288 0.000 1.061 80 Q CA -0.228 55.678 55.803 0.171 0.000 0.896 80 Q CB 0.876 29.719 28.738 0.174 0.000 1.233 80 Q HN 0.819 nan 8.270 nan 0.000 0.506 81 D N 0.496 121.117 120.400 0.367 0.000 2.305 81 D HA -0.046 4.594 4.640 -0.001 0.000 0.206 81 D C 0.223 176.705 176.300 0.303 0.000 0.974 81 D CA 0.062 54.343 54.000 0.468 0.000 0.871 81 D CB 0.282 41.333 40.800 0.417 0.000 0.947 81 D HN 0.282 nan 8.370 nan 0.000 0.516 82 A N 0.795 123.743 122.820 0.213 0.000 2.671 82 A HA 0.190 4.510 4.320 -0.001 0.000 0.306 82 A C -0.773 176.913 177.584 0.170 0.000 1.473 82 A CA -0.535 51.598 52.037 0.160 0.000 1.155 82 A CB -1.176 17.889 19.000 0.107 0.000 1.123 82 A HN 0.282 nan 8.150 nan 0.000 0.545 83 Y N 3.459 123.820 120.300 0.100 0.000 2.544 83 Y HA 0.249 4.799 4.550 -0.000 0.000 0.330 83 Y C 0.220 176.165 175.900 0.075 0.000 1.136 83 Y CA 0.907 59.068 58.100 0.102 0.000 1.417 83 Y CB 0.289 38.815 38.460 0.110 0.000 1.229 83 Y HN 0.696 nan 8.280 nan 0.000 0.532 84 N N 5.779 124.232 118.700 -0.413 0.000 2.406 84 N HA 0.150 4.889 4.740 -0.001 0.000 0.283 84 N C -0.162 175.155 175.510 -0.322 0.000 1.074 84 N CA -0.506 52.414 53.050 -0.217 0.000 0.916 84 N CB 1.335 39.775 38.487 -0.078 0.000 1.639 84 N HN 0.819 nan 8.380 nan 0.000 0.485 85 L N 1.685 122.816 121.223 -0.154 0.000 2.456 85 L HA -0.003 4.337 4.340 -0.001 0.000 0.224 85 L C 1.546 178.380 176.870 -0.060 0.000 1.148 85 L CA 0.956 55.743 54.840 -0.089 0.000 0.825 85 L CB 0.048 42.123 42.059 0.027 0.000 0.937 85 L HN 0.609 nan 8.230 nan 0.000 0.450 86 E N -0.262 119.907 120.200 -0.052 0.000 2.216 86 E HA -0.041 4.309 4.350 -0.001 0.000 0.192 86 E C 0.396 176.978 176.600 -0.029 0.000 0.988 86 E CA -0.117 56.268 56.400 -0.025 0.000 0.834 86 E CB 0.280 29.974 29.700 -0.010 0.000 0.772 86 E HN 0.454 nan 8.360 nan 0.000 0.479 87 N N 0.289 118.953 118.700 -0.059 0.000 2.416 87 N HA -0.045 4.694 4.740 -0.001 0.000 0.246 87 N C 0.477 175.981 175.510 -0.011 0.000 1.260 87 N CA 0.426 53.454 53.050 -0.036 0.000 0.897 87 N CB 0.834 39.280 38.487 -0.068 0.000 1.110 87 N HN 0.047 nan 8.380 nan 0.000 0.439 88 A N 0.887 123.730 122.820 0.040 0.000 1.968 88 A HA 0.014 4.334 4.320 -0.001 0.000 0.217 88 A C 0.352 178.025 177.584 0.147 0.000 1.169 88 A CA 0.969 53.056 52.037 0.083 0.000 0.638 88 A CB -0.130 18.923 19.000 0.089 0.000 0.812 88 A HN 0.571 nan 8.150 nan 0.000 0.446 89 F N 0.016 119.941 119.950 -0.041 0.000 2.561 89 F HA 0.537 5.063 4.527 -0.001 0.000 0.313 89 F C -1.436 174.328 175.800 -0.060 0.000 1.126 89 F CA -1.378 56.588 58.000 -0.057 0.000 0.918 89 F CB 1.510 40.460 39.000 -0.082 0.000 1.199 89 F HN -0.047 nan 8.300 nan 0.000 0.444 90 N N 3.127 121.246 118.700 -0.968 0.000 2.284 90 N HA 0.226 4.965 4.740 -0.001 0.000 0.300 90 N C -0.109 174.808 175.510 -0.988 0.000 1.047 90 N CA -0.394 52.270 53.050 -0.644 0.000 0.821 90 N CB 2.198 40.458 38.487 -0.380 0.000 1.337 90 N HN 0.571 nan 8.380 nan 0.000 0.482 91 S N 0.630 116.108 115.700 -0.369 0.000 2.461 91 S HA 0.070 4.539 4.470 -0.001 0.000 0.228 91 S C 0.260 174.919 174.600 0.099 0.000 1.005 91 S CA 0.425 58.468 58.200 -0.261 0.000 0.942 91 S CB -0.050 62.885 63.200 -0.443 0.000 0.776 91 S HN 0.533 nan 8.310 nan 0.000 0.514 92 F N 1.017 121.133 119.950 0.277 0.000 2.450 92 F HA 0.678 5.205 4.527 -0.001 0.000 0.332 92 F C 0.250 176.176 175.800 0.211 0.000 1.093 92 F CA -0.442 57.799 58.000 0.402 0.000 1.003 92 F CB 1.247 40.528 39.000 0.468 0.000 1.151 92 F HN 0.004 nan 8.300 nan 0.000 0.474 93 G N 4.547 112.892 108.800 -0.758 0.000 2.684 93 G HA2 0.678 4.637 3.960 -0.001 0.000 0.290 93 G HA3 0.678 4.637 3.960 -0.001 0.000 0.290 93 G C -1.931 172.471 174.900 -0.830 0.000 1.425 93 G CA -1.148 43.593 45.100 -0.597 0.000 0.822 93 G HN 0.711 nan 8.290 nan 0.000 0.482 94 R N -0.672 119.499 120.500 -0.548 0.000 2.725 94 R HA 0.807 5.146 4.340 -0.001 0.000 0.277 94 R C -1.064 174.702 176.300 -0.891 0.000 0.987 94 R CA -0.725 55.041 56.100 -0.557 0.000 0.901 94 R CB 2.599 32.835 30.300 -0.108 0.000 1.207 94 R HN 0.604 nan 8.270 nan 0.000 0.463 95 T N -0.144 113.902 114.554 -0.847 0.000 2.792 95 T HA 0.836 5.186 4.350 -0.001 0.000 0.303 95 T C -1.813 172.690 174.700 -0.328 0.000 1.310 95 T CA -0.353 61.255 62.100 -0.820 0.000 1.007 95 T CB 1.885 70.450 68.868 -0.505 0.000 1.335 95 T HN 0.727 nan 8.240 nan 0.000 0.504 96 A N 0.944 123.789 122.820 0.042 0.000 2.599 96 A HA 0.814 5.134 4.320 -0.001 0.000 0.290 96 A C -0.366 177.385 177.584 0.279 0.000 1.101 96 A CA -0.421 51.784 52.037 0.280 0.000 0.674 96 A CB 1.142 20.514 19.000 0.619 0.000 1.277 96 A HN 1.128 nan 8.150 nan 0.000 0.419 97 T N -0.656 114.058 114.554 0.267 0.000 2.867 97 T HA 0.597 4.947 4.350 -0.001 0.000 0.282 97 T C 0.394 175.120 174.700 0.042 0.000 1.000 97 T CA 0.244 62.468 62.100 0.206 0.000 1.042 97 T CB 0.859 69.867 68.868 0.233 0.000 0.973 97 T HN 1.658 nan 8.240 nan 0.000 0.465 98 T N 1.198 115.755 114.554 0.004 0.000 2.902 98 T HA 0.122 4.472 4.350 -0.001 0.000 0.301 98 T C 0.687 175.398 174.700 0.017 0.000 1.012 98 T CA -0.557 61.490 62.100 -0.088 0.000 1.151 98 T CB -0.264 68.592 68.868 -0.020 0.000 0.946 98 T HN 0.431 nan 8.240 nan 0.000 0.542 99 F N 1.675 121.642 119.950 0.029 0.000 2.408 99 F HA 0.014 4.540 4.527 -0.001 0.000 0.300 99 F C 1.861 177.676 175.800 0.024 0.000 1.090 99 F CA 0.341 58.354 58.000 0.021 0.000 1.427 99 F CB -0.700 38.301 39.000 0.002 0.000 1.070 99 F HN 0.706 nan 8.300 nan 0.000 0.549 100 D N 0.093 120.587 120.400 0.157 0.000 2.556 100 D HA 0.125 4.764 4.640 -0.001 0.000 0.260 100 D C 2.232 178.572 176.300 0.067 0.000 1.329 100 D CA 0.547 54.606 54.000 0.099 0.000 1.088 100 D CB -0.944 39.901 40.800 0.073 0.000 0.925 100 D HN 0.045 nan 8.370 nan 0.000 0.247 101 A N 0.383 123.229 122.820 0.044 0.000 1.997 101 A HA 0.040 4.360 4.320 -0.001 0.000 0.221 101 A C 1.951 179.546 177.584 0.018 0.000 1.172 101 A CA 2.938 54.990 52.037 0.026 0.000 0.645 101 A CB -1.519 17.489 19.000 0.013 0.000 0.813 101 A HN 1.058 nan 8.150 nan 0.000 0.454 102 G N -0.965 107.855 108.800 0.033 0.000 2.272 102 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.280 102 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.280 102 G C -0.164 174.741 174.900 0.009 0.000 1.067 102 G CA 0.663 45.785 45.100 0.036 0.000 0.902 102 G HN 0.875 nan 8.290 nan 0.000 0.500 103 E N -0.192 120.008 120.200 -0.000 0.000 2.238 103 E HA 0.621 4.970 4.350 -0.001 0.000 0.267 103 E C 0.587 177.179 176.600 -0.013 0.000 0.887 103 E CA -1.412 54.941 56.400 -0.079 0.000 0.769 103 E CB 1.300 30.924 29.700 -0.126 0.000 1.187 103 E HN 0.417 nan 8.360 nan 0.000 0.416 104 W N 2.388 123.683 121.300 -0.007 0.000 2.578 104 W HA 0.683 5.343 4.660 -0.000 0.000 0.353 104 W C -0.918 175.572 176.519 -0.048 0.000 1.088 104 W CA -0.898 56.430 57.345 -0.029 0.000 1.235 104 W CB 0.711 30.143 29.460 -0.047 0.000 1.362 104 W HN 0.536 nan 8.180 nan 0.000 0.592 105 T N -0.236 114.433 114.554 0.192 0.000 2.900 105 T HA 0.699 5.048 4.350 -0.001 0.000 0.303 105 T C -1.720 172.985 174.700 0.009 0.000 1.142 105 T CA -0.801 61.299 62.100 0.000 0.000 1.007 105 T CB 2.305 71.109 68.868 -0.107 0.000 1.156 105 T HN 0.572 nan 8.240 nan 0.000 0.490 106 L N 1.581 122.746 121.223 -0.096 0.000 2.445 106 L HA 0.575 4.915 4.340 -0.001 0.000 0.262 106 L C -1.331 175.341 176.870 -0.330 0.000 0.974 106 L CA -0.547 54.201 54.840 -0.153 0.000 0.822 106 L CB 2.027 44.124 42.059 0.063 0.000 1.339 106 L HN 0.849 nan 8.230 nan 0.000 0.409 107 H N 3.230 122.332 119.070 0.054 0.000 2.595 107 H HA 0.572 5.127 4.556 -0.001 0.000 0.313 107 H C -0.577 174.795 175.328 0.073 0.000 1.023 107 H CA -0.262 55.834 56.048 0.080 0.000 1.218 107 H CB 1.835 31.648 29.762 0.085 0.000 1.403 107 H HN 0.668 nan 8.280 nan 0.000 0.477 108 T N 1.514 116.159 114.554 0.151 0.000 2.612 108 T HA 0.454 4.804 4.350 -0.001 0.000 0.296 108 T C -1.013 173.689 174.700 0.003 0.000 1.148 108 T CA -0.339 61.835 62.100 0.124 0.000 1.077 108 T CB 0.993 69.936 68.868 0.125 0.000 1.591 108 T HN 0.356 nan 8.240 nan 0.000 0.479 109 V N 0.390 120.272 119.914 -0.053 0.000 2.960 109 V HA 0.773 4.893 4.120 -0.001 0.000 0.315 109 V C -0.341 175.638 176.094 -0.192 0.000 1.087 109 V CA -1.099 61.062 62.300 -0.231 0.000 0.982 109 V CB 1.479 33.037 31.823 -0.442 0.000 1.039 109 V HN 0.949 nan 8.190 nan 0.000 0.437 110 K N 4.200 124.445 120.400 -0.260 0.000 2.412 110 K HA 0.360 4.680 4.320 -0.001 0.000 0.284 110 K C -2.309 174.082 176.600 -0.348 0.000 1.046 110 K CA -1.393 54.656 56.287 -0.398 0.000 0.999 110 K CB 0.592 32.790 32.500 -0.503 0.000 0.941 110 K HN 0.702 nan 8.250 nan 0.000 0.474 111 P HA 0.051 nan 4.420 nan 0.000 0.271 111 P C -0.096 177.035 177.300 -0.282 0.000 1.216 111 P CA -0.272 62.646 63.100 -0.304 0.000 0.776 111 P CB 1.042 32.575 31.700 -0.278 0.000 0.881 112 G N 1.721 110.340 108.800 -0.302 0.000 2.616 112 G HA2 0.338 4.298 3.960 -0.001 0.000 0.268 112 G HA3 0.338 4.298 3.960 -0.001 0.000 0.268 112 G C -0.475 174.314 174.900 -0.185 0.000 1.213 112 G CA -0.548 44.415 45.100 -0.227 0.000 0.926 112 G HN 0.372 nan 8.290 nan 0.000 0.523 113 V N 0.303 120.149 119.914 -0.112 0.000 2.530 113 V HA 0.398 4.518 4.120 -0.001 0.000 0.282 113 V C 0.635 176.707 176.094 -0.038 0.000 1.048 113 V CA -0.334 61.937 62.300 -0.048 0.000 0.997 113 V CB 0.908 32.725 31.823 -0.011 0.000 0.987 113 V HN 0.717 nan 8.190 nan 0.000 0.477 114 V N 2.529 122.453 119.914 0.016 0.000 2.864 114 V HA 0.735 4.855 4.120 -0.001 0.000 0.314 114 V C -0.397 175.745 176.094 0.081 0.000 1.073 114 V CA -1.003 61.332 62.300 0.058 0.000 0.956 114 V CB 2.193 34.090 31.823 0.124 0.000 1.023 114 V HN 0.708 nan 8.190 nan 0.000 0.435 115 N N 2.730 121.468 118.700 0.063 0.000 2.489 115 N HA 0.429 5.169 4.740 -0.001 0.000 0.284 115 N C -0.268 175.267 175.510 0.042 0.000 1.158 115 N CA -0.410 52.667 53.050 0.045 0.000 0.965 115 N CB 1.247 39.752 38.487 0.030 0.000 1.195 115 N HN 1.047 nan 8.380 nan 0.000 0.506 116 N N -0.482 118.231 118.700 0.021 0.000 2.418 116 N HA 0.261 5.000 4.740 -0.001 0.000 0.283 116 N C 0.766 176.276 175.510 -0.000 0.000 1.267 116 N CA -0.317 52.733 53.050 -0.001 0.000 0.975 116 N CB -0.178 38.296 38.487 -0.020 0.000 1.167 116 N HN 0.409 nan 8.380 nan 0.000 0.581 117 A N -0.592 122.221 122.820 -0.012 0.000 1.940 117 A HA -0.011 4.308 4.320 -0.001 0.000 0.219 117 A C 1.995 179.578 177.584 -0.002 0.000 1.176 117 A CA 2.177 54.210 52.037 -0.007 0.000 0.631 117 A CB -1.497 17.494 19.000 -0.013 0.000 0.814 117 A HN 0.893 nan 8.150 nan 0.000 0.446 118 A N -1.975 120.843 122.820 -0.003 0.000 2.235 118 A HA 0.402 4.722 4.320 -0.001 0.000 0.208 118 A C 1.795 179.380 177.584 0.003 0.000 1.172 118 A CA 1.213 53.250 52.037 -0.001 0.000 0.786 118 A CB -0.984 18.015 19.000 -0.002 0.000 0.804 118 A HN 1.923 nan 8.150 nan 0.000 0.479 119 G N -1.846 106.957 108.800 0.005 0.000 2.176 119 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.253 119 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.253 119 G C 0.130 175.036 174.900 0.010 0.000 0.979 119 G CA 0.113 45.218 45.100 0.008 0.000 0.641 119 G HN 0.831 nan 8.290 nan 0.000 0.530 120 V N 1.662 121.581 119.914 0.009 0.000 2.465 120 V HA 0.477 4.596 4.120 -0.001 0.000 0.279 120 V C -1.690 174.415 176.094 0.019 0.000 1.045 120 V CA -1.692 60.614 62.300 0.010 0.000 0.938 120 V CB 1.566 33.392 31.823 0.005 0.000 0.986 120 V HN 0.105 nan 8.190 nan 0.000 0.467 121 P HA 0.289 nan 4.420 nan 0.000 0.276 121 P C -0.448 176.885 177.300 0.054 0.000 1.230 121 P CA -0.086 63.037 63.100 0.039 0.000 0.776 121 P CB 0.500 32.218 31.700 0.031 0.000 0.888 122 M N 2.003 121.656 119.600 0.087 0.000 2.367 122 M HA 0.520 5.000 4.480 -0.001 0.000 0.339 122 M C 0.486 176.909 176.300 0.204 0.000 1.177 122 M CA -0.802 54.576 55.300 0.131 0.000 1.068 122 M CB 1.591 34.266 32.600 0.126 0.000 1.602 122 M HN 0.310 nan 8.290 nan 0.000 0.457 123 A N 3.156 126.149 122.820 0.287 0.000 2.425 123 A HA 0.448 4.768 4.320 -0.001 0.000 0.242 123 A C -2.438 175.366 177.584 0.366 0.000 1.077 123 A CA -1.195 51.035 52.037 0.321 0.000 0.781 123 A CB -0.763 18.464 19.000 0.379 0.000 1.020 123 A HN 0.436 nan 8.150 nan 0.000 0.494 124 P HA 0.113 nan 4.420 nan 0.000 0.262 124 P C -0.542 176.808 177.300 0.084 0.000 1.182 124 P CA 1.043 64.209 63.100 0.111 0.000 0.761 124 P CB 0.205 31.962 31.700 0.095 0.000 0.795 125 H N 1.558 120.534 119.070 -0.158 0.000 3.014 125 H HA 0.536 5.092 4.556 -0.001 0.000 0.337 125 H C -1.455 173.703 175.328 -0.282 0.000 1.320 125 H CA -1.030 54.727 56.048 -0.485 0.000 1.128 125 H CB 0.731 29.918 29.762 -0.960 0.000 1.862 125 H HN 0.161 nan 8.280 nan 0.000 0.536 126 I N 2.135 122.512 120.570 -0.321 0.000 2.436 126 I HA 0.175 4.344 4.170 -0.001 0.000 0.289 126 I C -0.373 175.721 176.117 -0.039 0.000 1.010 126 I CA -0.855 60.340 61.300 -0.175 0.000 1.098 126 I CB 1.671 39.562 38.000 -0.181 0.000 1.266 126 I HN 0.374 nan 8.210 nan 0.000 0.434 127 N N 7.397 126.169 118.700 0.119 0.000 2.488 127 N HA 0.505 5.245 4.740 -0.001 0.000 0.274 127 N C -0.714 174.903 175.510 0.178 0.000 1.111 127 N CA 0.042 53.219 53.050 0.211 0.000 0.974 127 N CB 1.914 40.605 38.487 0.340 0.000 1.089 127 N HN 0.446 nan 8.380 nan 0.000 0.465 128 I N 0.758 121.445 120.570 0.195 0.000 2.582 128 I HA 0.202 4.371 4.170 -0.001 0.000 0.292 128 I C -0.376 175.850 176.117 0.181 0.000 1.066 128 I CA -0.605 60.766 61.300 0.120 0.000 1.053 128 I CB 1.977 40.007 38.000 0.051 0.000 1.241 128 I HN 0.226 nan 8.210 nan 0.000 0.421 129 S N 6.082 121.831 115.700 0.083 0.000 2.498 129 S HA 0.558 5.028 4.470 -0.001 0.000 0.317 129 S C -0.785 173.693 174.600 -0.203 0.000 1.090 129 S CA -0.468 57.696 58.200 -0.061 0.000 1.089 129 S CB 1.662 64.838 63.200 -0.040 0.000 0.997 129 S HN 0.400 nan 8.310 nan 0.000 0.470 130 L N 4.197 125.235 121.223 -0.308 0.000 2.296 130 L HA 0.751 5.090 4.340 -0.001 0.000 0.286 130 L C -1.701 174.975 176.870 -0.323 0.000 1.023 130 L CA -0.163 54.549 54.840 -0.213 0.000 0.812 130 L CB 0.178 42.161 42.059 -0.127 0.000 1.223 130 L HN 0.525 nan 8.230 nan 0.000 0.421 131 F N 4.176 124.149 119.950 0.040 0.000 2.561 131 F HA 0.931 5.457 4.527 -0.001 0.000 0.321 131 F C 0.254 176.102 175.800 0.079 0.000 1.065 131 F CA -0.119 57.934 58.000 0.088 0.000 0.934 131 F CB 2.147 41.265 39.000 0.196 0.000 1.215 131 F HN 0.749 nan 8.300 nan 0.000 0.471 132 A N 1.655 124.610 122.820 0.225 0.000 2.550 132 A HA 0.521 4.841 4.320 -0.001 0.000 0.295 132 A C -1.114 176.508 177.584 0.064 0.000 1.001 132 A CA -1.181 50.934 52.037 0.130 0.000 0.660 132 A CB 0.970 20.036 19.000 0.110 0.000 1.308 132 A HN 0.911 nan 8.150 nan 0.000 0.426 133 R N 0.642 121.160 120.500 0.030 0.000 2.585 133 R HA 0.421 4.760 4.340 -0.001 0.000 0.275 133 R C 0.969 177.270 176.300 0.001 0.000 1.018 133 R CA 1.279 57.373 56.100 -0.010 0.000 1.072 133 R CB 0.185 30.457 30.300 -0.048 0.000 0.953 133 R HN 2.593 nan 8.270 nan 0.000 0.419 134 G N 3.089 111.883 108.800 -0.008 0.000 2.176 134 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.253 134 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.253 134 G C 0.094 174.984 174.900 -0.017 0.000 0.979 134 G CA 0.206 45.301 45.100 -0.009 0.000 0.641 134 G HN 0.598 nan 8.290 nan 0.000 0.530 135 I N 1.769 122.331 120.570 -0.014 0.000 2.371 135 I HA 0.241 4.411 4.170 -0.001 0.000 0.282 135 I C 0.974 177.080 176.117 -0.019 0.000 1.031 135 I CA -0.971 60.306 61.300 -0.038 0.000 1.180 135 I CB 1.116 39.083 38.000 -0.056 0.000 1.336 135 I HN -0.070 nan 8.210 nan 0.000 0.467 136 N N 5.189 123.868 118.700 -0.035 0.000 2.166 136 N HA 0.000 4.740 4.740 -0.001 0.000 0.186 136 N C 0.326 175.830 175.510 -0.009 0.000 1.019 136 N CA 1.353 54.392 53.050 -0.019 0.000 0.856 136 N CB 0.612 39.081 38.487 -0.030 0.000 0.993 136 N HN 0.535 nan 8.380 nan 0.000 0.426 137 I N 1.260 121.794 120.570 -0.060 0.000 2.619 137 I HA 0.090 4.260 4.170 -0.001 0.000 0.292 137 I C -0.422 175.556 176.117 -0.232 0.000 1.100 137 I CA -0.925 60.320 61.300 -0.092 0.000 1.043 137 I CB 1.518 39.429 38.000 -0.148 0.000 1.239 137 I HN 0.119 nan 8.210 nan 0.000 0.420 138 H N 6.637 125.500 119.070 -0.345 0.000 2.948 138 H HA 0.194 4.750 4.556 -0.001 0.000 0.351 138 H C -1.218 173.726 175.328 -0.639 0.000 1.079 138 H CA -0.260 55.385 56.048 -0.672 0.000 1.407 138 H CB 0.407 29.319 29.762 -1.417 0.000 1.373 138 H HN 0.484 nan 8.280 nan 0.000 0.605 139 L N 3.567 124.429 121.223 -0.602 0.000 2.292 139 L HA 0.207 4.546 4.340 -0.001 0.000 0.284 139 L C 0.492 177.155 176.870 -0.346 0.000 1.065 139 L CA -0.454 54.044 54.840 -0.569 0.000 0.806 139 L CB 0.647 42.181 42.059 -0.875 0.000 1.175 139 L HN 0.559 nan 8.230 nan 0.000 0.431 140 H N 1.588 120.663 119.070 0.008 0.000 2.459 140 H HA 0.492 5.047 4.556 -0.001 0.000 0.332 140 H C -0.384 175.234 175.328 0.483 0.000 1.094 140 H CA -0.187 56.019 56.048 0.263 0.000 1.224 140 H CB 2.320 32.288 29.762 0.342 0.000 1.449 140 H HN 0.523 nan 8.280 nan 0.000 0.484 141 T N 2.080 117.009 114.554 0.624 0.000 2.762 141 T HA 0.490 4.839 4.350 -0.001 0.000 0.301 141 T C -1.003 173.995 174.700 0.498 0.000 1.299 141 T CA -0.750 61.693 62.100 0.571 0.000 1.005 141 T CB 1.951 71.073 68.868 0.423 0.000 1.377 141 T HN 0.613 nan 8.240 nan 0.000 0.504 142 R N 0.997 121.760 120.500 0.439 0.000 2.686 142 R HA 0.640 4.979 4.340 -0.001 0.000 0.283 142 R C -1.337 174.872 176.300 -0.153 0.000 0.978 142 R CA -0.819 55.363 56.100 0.137 0.000 0.897 142 R CB 2.066 32.444 30.300 0.128 0.000 1.192 142 R HN 0.548 nan 8.270 nan 0.000 0.457 143 L N 3.227 124.156 121.223 -0.490 0.000 2.287 143 L HA 0.501 4.841 4.340 -0.001 0.000 0.287 143 L C -1.483 174.871 176.870 -0.859 0.000 1.022 143 L CA -0.517 53.770 54.840 -0.921 0.000 0.814 143 L CB 0.595 42.001 42.059 -1.089 0.000 1.217 143 L HN 0.575 nan 8.230 nan 0.000 0.420 144 Y N 3.567 123.505 120.300 -0.604 0.000 2.567 144 Y HA 0.533 5.082 4.550 -0.001 0.000 0.333 144 Y C -0.605 174.910 175.900 -0.642 0.000 1.106 144 Y CA -0.326 57.483 58.100 -0.485 0.000 1.157 144 Y CB 1.725 40.100 38.460 -0.141 0.000 1.277 144 Y HN 0.367 nan 8.280 nan 0.000 0.490 145 F N 1.014 120.984 119.950 0.033 0.000 2.436 145 F HA 0.207 4.734 4.527 -0.001 0.000 0.340 145 F C 1.007 176.860 175.800 0.088 0.000 1.113 145 F CA -1.214 56.735 58.000 -0.085 0.000 1.022 145 F CB 1.041 39.852 39.000 -0.314 0.000 1.128 145 F HN 0.565 nan 8.300 nan 0.000 0.466 146 D N 0.227 120.832 120.400 0.341 0.000 2.263 146 D HA -0.207 4.433 4.640 -0.001 0.000 0.208 146 D C 0.770 177.205 176.300 0.226 0.000 0.971 146 D CA 1.187 55.341 54.000 0.257 0.000 0.867 146 D CB -0.497 40.442 40.800 0.232 0.000 0.929 146 D HN 0.565 nan 8.370 nan 0.000 0.492 147 D N -0.137 120.431 120.400 0.280 0.000 2.395 147 D HA -0.011 4.628 4.640 -0.001 0.000 0.226 147 D C 0.261 176.647 176.300 0.143 0.000 1.146 147 D CA -0.114 53.999 54.000 0.188 0.000 0.830 147 D CB -0.129 40.790 40.800 0.198 0.000 0.958 147 D HN 0.150 nan 8.370 nan 0.000 0.501 148 E N -0.038 120.256 120.200 0.157 0.000 2.968 148 E HA 0.263 4.612 4.350 -0.001 0.000 0.202 148 E C 1.269 177.930 176.600 0.102 0.000 0.979 148 E CA -0.197 56.279 56.400 0.125 0.000 1.192 148 E CB 1.028 30.828 29.700 0.168 0.000 1.059 148 E HN 0.271 nan 8.360 nan 0.000 0.470 149 A N 1.055 123.926 122.820 0.085 0.000 1.940 149 A HA -0.330 3.989 4.320 -0.001 0.000 0.221 149 A C 2.128 179.733 177.584 0.036 0.000 1.190 149 A CA 1.766 53.836 52.037 0.055 0.000 0.647 149 A CB -0.312 18.716 19.000 0.047 0.000 0.821 149 A HN 0.264 nan 8.150 nan 0.000 0.457 150 Q N -0.992 118.831 119.800 0.037 0.000 2.002 150 Q HA -0.135 4.205 4.340 -0.001 0.000 0.204 150 Q C 2.535 178.551 176.000 0.026 0.000 0.988 150 Q CA 1.598 57.417 55.803 0.026 0.000 0.843 150 Q CB -0.425 28.327 28.738 0.023 0.000 0.908 150 Q HN 0.700 nan 8.270 nan 0.000 0.420 151 A N 1.472 124.317 122.820 0.042 0.000 1.933 151 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 151 A C 1.759 179.370 177.584 0.045 0.000 1.175 151 A CA 1.658 53.726 52.037 0.053 0.000 0.628 151 A CB -0.552 18.496 19.000 0.080 0.000 0.814 151 A HN 0.304 nan 8.150 nan 0.000 0.444 152 N N 0.627 119.349 118.700 0.037 0.000 2.166 152 N HA -0.096 4.644 4.740 -0.001 0.000 0.186 152 N C 1.725 177.193 175.510 -0.071 0.000 1.019 152 N CA 1.530 54.555 53.050 -0.041 0.000 0.856 152 N CB -0.592 37.870 38.487 -0.041 0.000 0.993 152 N HN 0.477 nan 8.380 nan 0.000 0.426 153 A N 0.577 123.379 122.820 -0.029 0.000 2.067 153 A HA -0.049 4.271 4.320 -0.001 0.000 0.219 153 A C 1.671 179.240 177.584 -0.026 0.000 1.158 153 A CA 1.156 53.176 52.037 -0.029 0.000 0.661 153 A CB -0.069 18.924 19.000 -0.013 0.000 0.801 153 A HN 0.224 nan 8.150 nan 0.000 0.452 154 K N -1.383 119.007 120.400 -0.016 0.000 2.414 154 K HA 0.155 4.475 4.320 -0.001 0.000 0.204 154 K C -0.243 176.352 176.600 -0.009 0.000 1.026 154 K CA -0.328 55.953 56.287 -0.009 0.000 1.108 154 K CB 0.237 32.739 32.500 0.003 0.000 0.855 154 K HN 0.358 nan 8.250 nan 0.000 0.517 155 C N 3.503 122.788 119.300 -0.026 0.000 2.627 155 C HA 0.132 4.592 4.460 -0.001 0.000 0.404 155 C C -0.982 173.990 174.990 -0.030 0.000 1.340 155 C CA -1.901 57.106 59.018 -0.017 0.000 1.758 155 C CB 0.341 28.055 27.740 -0.043 0.000 2.501 155 C HN 0.330 nan 8.230 nan 0.000 0.588 156 P HA -0.116 nan 4.420 nan 0.000 0.218 156 P C 1.567 178.846 177.300 -0.034 0.000 1.148 156 P CA 1.420 64.507 63.100 -0.022 0.000 0.822 156 P CB 0.004 31.692 31.700 -0.019 0.000 0.784 157 V N -0.443 119.442 119.914 -0.049 0.000 2.302 157 V HA -0.154 3.965 4.120 -0.001 0.000 0.243 157 V C 2.529 178.609 176.094 -0.024 0.000 1.036 157 V CA 1.229 63.487 62.300 -0.070 0.000 1.020 157 V CB -1.247 30.481 31.823 -0.158 0.000 0.657 157 V HN -0.006 nan 8.190 nan 0.000 0.453 158 L N 0.825 122.003 121.223 -0.076 0.000 2.127 158 L HA -0.126 4.214 4.340 -0.001 0.000 0.211 158 L C 2.158 178.997 176.870 -0.051 0.000 1.089 158 L CA 1.726 56.492 54.840 -0.124 0.000 0.757 158 L CB -1.238 40.601 42.059 -0.366 0.000 0.899 158 L HN 0.365 nan 8.230 nan 0.000 0.434 159 N N -0.732 117.942 118.700 -0.043 0.000 2.381 159 N HA -0.097 4.642 4.740 -0.001 0.000 0.182 159 N C 1.781 177.293 175.510 0.002 0.000 1.025 159 N CA 0.798 53.835 53.050 -0.022 0.000 0.888 159 N CB -0.016 38.458 38.487 -0.023 0.000 0.965 159 N HN 0.381 nan 8.380 nan 0.000 0.438 160 L N 0.633 121.868 121.223 0.021 0.000 2.376 160 L HA 0.076 4.415 4.340 -0.001 0.000 0.219 160 L C 0.575 177.482 176.870 0.061 0.000 1.133 160 L CA 0.299 55.165 54.840 0.043 0.000 0.816 160 L CB -0.063 42.029 42.059 0.056 0.000 0.933 160 L HN -0.001 nan 8.230 nan 0.000 0.449 161 I N 0.249 120.858 120.570 0.064 0.000 2.436 161 I HA -0.039 4.131 4.170 -0.001 0.000 0.289 161 I C 1.372 177.500 176.117 0.018 0.000 1.083 161 I CA 0.047 61.377 61.300 0.050 0.000 1.372 161 I CB 0.888 38.916 38.000 0.047 0.000 1.408 161 I HN 0.146 nan 8.210 nan 0.000 0.516 162 E N 4.291 124.501 120.200 0.015 0.000 2.048 162 E HA -0.204 4.145 4.350 -0.001 0.000 0.202 162 E C 0.281 176.879 176.600 -0.003 0.000 1.021 162 E CA 1.174 57.578 56.400 0.006 0.000 0.825 162 E CB 0.062 29.765 29.700 0.005 0.000 0.756 162 E HN 0.564 nan 8.360 nan 0.000 0.454 163 Q N 0.304 120.099 119.800 -0.008 0.000 2.314 163 Q HA 0.098 4.437 4.340 -0.001 0.000 0.257 163 Q C -1.903 174.085 176.000 -0.019 0.000 0.975 163 Q CA -1.609 54.185 55.803 -0.014 0.000 0.933 163 Q CB 1.023 29.750 28.738 -0.018 0.000 1.195 163 Q HN 0.032 nan 8.270 nan 0.000 0.426 164 P HA -0.219 nan 4.420 nan 0.000 0.215 164 P C 0.760 178.046 177.300 -0.024 0.000 1.157 164 P CA 1.468 64.555 63.100 -0.021 0.000 0.874 164 P CB 0.438 32.128 31.700 -0.017 0.000 0.790 165 Q N -0.879 118.907 119.800 -0.023 0.000 2.234 165 Q HA -0.130 4.209 4.340 -0.001 0.000 0.206 165 Q C 2.086 178.066 176.000 -0.033 0.000 0.980 165 Q CA 1.332 57.120 55.803 -0.025 0.000 0.869 165 Q CB -0.627 28.096 28.738 -0.025 0.000 0.912 165 Q HN 0.320 nan 8.270 nan 0.000 0.436 166 R N -0.035 120.443 120.500 -0.038 0.000 2.119 166 R HA 0.080 4.419 4.340 -0.001 0.000 0.222 166 R C 2.101 178.371 176.300 -0.050 0.000 1.088 166 R CA 0.733 56.801 56.100 -0.053 0.000 0.984 166 R CB -0.058 30.205 30.300 -0.061 0.000 0.884 166 R HN 0.206 nan 8.270 nan 0.000 0.447 167 R N 0.957 121.435 120.500 -0.038 0.000 2.120 167 R HA -0.128 4.212 4.340 -0.001 0.000 0.234 167 R C 1.919 178.205 176.300 -0.023 0.000 1.123 167 R CA 1.235 57.311 56.100 -0.039 0.000 0.975 167 R CB -0.132 30.133 30.300 -0.058 0.000 0.866 167 R HN 0.328 nan 8.270 nan 0.000 0.446 168 E N -0.128 120.062 120.200 -0.016 0.000 2.160 168 E HA -0.180 4.170 4.350 -0.001 0.000 0.195 168 E C 1.863 178.483 176.600 0.033 0.000 0.991 168 E CA 1.707 58.111 56.400 0.007 0.000 0.810 168 E CB -0.054 29.645 29.700 -0.001 0.000 0.742 168 E HN 0.469 nan 8.360 nan 0.000 0.466 169 T N -1.213 113.347 114.554 0.010 0.000 3.051 169 T HA -0.051 4.299 4.350 -0.001 0.000 0.269 169 T C 1.586 176.377 174.700 0.151 0.000 1.127 169 T CA 0.559 62.665 62.100 0.010 0.000 1.107 169 T CB -0.070 68.746 68.868 -0.087 0.000 0.898 169 T HN 0.093 nan 8.240 nan 0.000 0.517 170 L N -0.193 121.155 121.223 0.209 0.000 2.607 170 L HA 0.459 4.798 4.340 -0.001 0.000 0.228 170 L C 0.164 177.237 176.870 0.338 0.000 1.123 170 L CA -0.140 54.921 54.840 0.368 0.000 0.890 170 L CB 0.001 42.238 42.059 0.297 0.000 1.103 170 L HN 0.265 nan 8.230 nan 0.000 0.468 171 I N 0.801 121.533 120.570 0.270 0.000 2.304 171 I HA 0.277 4.446 4.170 -0.001 0.000 0.291 171 I C 0.655 176.934 176.117 0.269 0.000 1.018 171 I CA -0.137 61.282 61.300 0.199 0.000 1.260 171 I CB 1.407 39.486 38.000 0.133 0.000 1.390 171 I HN -0.064 nan 8.210 nan 0.000 0.475 172 A N 5.175 128.116 122.820 0.202 0.000 2.388 172 A HA 0.664 4.983 4.320 -0.001 0.000 0.257 172 A C 0.352 178.146 177.584 0.350 0.000 1.095 172 A CA -0.539 51.687 52.037 0.314 0.000 0.791 172 A CB 0.241 19.328 19.000 0.144 0.000 1.029 172 A HN 0.701 nan 8.150 nan 0.000 0.489 173 K N 2.633 123.224 120.400 0.318 0.000 2.262 173 K HA 0.420 4.739 4.320 -0.001 0.000 0.282 173 K C 0.224 176.960 176.600 0.226 0.000 1.066 173 K CA -0.485 55.950 56.287 0.247 0.000 0.901 173 K CB 0.320 32.904 32.500 0.139 0.000 1.089 173 K HN 0.905 nan 8.250 nan 0.000 0.476 174 R N 1.093 121.690 120.500 0.162 0.000 2.623 174 R HA 0.398 4.738 4.340 -0.001 0.000 0.271 174 R C 0.210 176.418 176.300 -0.153 0.000 1.043 174 R CA 0.776 56.727 56.100 -0.247 0.000 1.083 174 R CB -0.093 30.051 30.300 -0.261 0.000 0.974 174 R HN 1.027 nan 8.270 nan 0.000 0.436 175 C N 0.159 119.322 119.300 -0.229 0.000 3.251 175 C HA 0.689 5.149 4.460 -0.001 0.000 0.376 175 C C -1.078 173.828 174.990 -0.140 0.000 1.791 175 C CA -0.972 57.971 59.018 -0.125 0.000 1.163 175 C CB 1.348 29.049 27.740 -0.065 0.000 2.128 175 C HN 0.901 nan 8.230 nan 0.000 0.429 176 E N -0.376 119.774 120.200 -0.083 0.000 2.308 176 E HA 0.699 5.049 4.350 -0.001 0.000 0.275 176 E C -2.009 174.569 176.600 -0.037 0.000 0.890 176 E CA -0.405 55.957 56.400 -0.063 0.000 0.754 176 E CB 2.336 32.005 29.700 -0.051 0.000 1.207 176 E HN 0.668 nan 8.360 nan 0.000 0.426 177 V N 4.678 124.578 119.914 -0.023 0.000 2.482 177 V HA 0.237 4.357 4.120 -0.001 0.000 0.295 177 V C -0.626 175.471 176.094 0.005 0.000 1.026 177 V CA -0.607 61.689 62.300 -0.007 0.000 0.856 177 V CB 1.737 33.558 31.823 -0.002 0.000 1.001 177 V HN 0.958 nan 8.190 nan 0.000 0.424 178 D N 4.435 124.838 120.400 0.004 0.000 2.708 178 D HA -0.201 4.438 4.640 -0.001 0.000 0.236 178 D C 1.310 177.612 176.300 0.004 0.000 1.146 178 D CA 1.444 55.448 54.000 0.007 0.000 0.662 178 D CB -0.724 40.086 40.800 0.017 0.000 1.059 178 D HN 1.424 nan 8.370 nan 0.000 0.428 179 G N 0.208 109.005 108.800 -0.004 0.000 2.175 179 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.265 179 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.265 179 G C 0.306 175.202 174.900 -0.006 0.000 0.979 179 G CA 1.083 46.178 45.100 -0.008 0.000 0.663 179 G HN 0.608 nan 8.290 nan 0.000 0.533 180 K N 0.710 121.110 120.400 -0.000 0.000 2.164 180 K HA 0.551 4.870 4.320 -0.001 0.000 0.258 180 K C 0.228 176.821 176.600 -0.013 0.000 0.951 180 K CA -0.331 55.961 56.287 0.009 0.000 0.844 180 K CB 0.768 33.292 32.500 0.039 0.000 1.099 180 K HN 0.028 nan 8.250 nan 0.000 0.435 181 T N 2.104 116.649 114.554 -0.016 0.000 2.817 181 T HA 0.330 4.680 4.350 -0.001 0.000 0.295 181 T C -0.321 174.341 174.700 -0.063 0.000 0.958 181 T CA -0.360 61.695 62.100 -0.075 0.000 1.157 181 T CB 0.829 69.660 68.868 -0.062 0.000 0.898 181 T HN 0.603 nan 8.240 nan 0.000 0.536 182 A N 3.340 126.067 122.820 -0.155 0.000 2.469 182 A HA 0.809 5.128 4.320 -0.001 0.000 0.299 182 A C -1.654 175.807 177.584 -0.206 0.000 1.098 182 A CA -0.917 51.074 52.037 -0.076 0.000 0.737 182 A CB 1.330 20.308 19.000 -0.038 0.000 1.312 182 A HN 0.766 nan 8.150 nan 0.000 0.414 183 Y N 0.038 120.386 120.300 0.080 0.000 2.421 183 Y HA 0.569 5.118 4.550 -0.001 0.000 0.339 183 Y C 0.272 176.218 175.900 0.075 0.000 0.996 183 Y CA -0.464 57.710 58.100 0.123 0.000 1.046 183 Y CB 2.020 40.623 38.460 0.237 0.000 1.226 183 Y HN 0.742 nan 8.280 nan 0.000 0.445 184 R N 3.210 123.843 120.500 0.222 0.000 2.294 184 R HA 0.466 4.805 4.340 -0.001 0.000 0.319 184 R C -1.919 174.529 176.300 0.247 0.000 0.984 184 R CA -0.575 55.599 56.100 0.123 0.000 0.861 184 R CB 0.616 30.945 30.300 0.048 0.000 1.104 184 R HN 0.659 nan 8.270 nan 0.000 0.451 185 F N 4.604 124.573 119.950 0.033 0.000 2.771 185 F HA 0.309 4.836 4.527 -0.001 0.000 0.365 185 F C -1.095 174.821 175.800 0.194 0.000 1.169 185 F CA -0.998 57.082 58.000 0.134 0.000 1.093 185 F CB 0.816 39.946 39.000 0.217 0.000 1.363 185 F HN 0.460 nan 8.300 nan 0.000 0.496 186 D N 5.693 125.920 120.400 -0.288 0.000 2.264 186 D HA 0.413 5.053 4.640 -0.001 0.000 0.249 186 D C -0.069 175.994 176.300 -0.396 0.000 1.070 186 D CA 0.237 54.143 54.000 -0.156 0.000 0.912 186 D CB 2.154 42.981 40.800 0.046 0.000 1.193 186 D HN 0.400 nan 8.370 nan 0.000 0.427 187 I N 2.148 122.665 120.570 -0.087 0.000 2.382 187 I HA 0.263 4.433 4.170 -0.001 0.000 0.286 187 I C 0.133 176.335 176.117 0.142 0.000 1.002 187 I CA -0.682 60.597 61.300 -0.036 0.000 1.135 187 I CB 1.112 39.185 38.000 0.122 0.000 1.288 187 I HN -0.038 nan 8.210 nan 0.000 0.448 188 R N 6.759 127.308 120.500 0.081 0.000 2.239 188 R HA 0.454 4.794 4.340 -0.001 0.000 0.332 188 R C 0.674 177.079 176.300 0.176 0.000 0.988 188 R CA -0.552 55.628 56.100 0.133 0.000 0.859 188 R CB 1.656 31.968 30.300 0.019 0.000 1.148 188 R HN 0.687 nan 8.270 nan 0.000 0.482 189 I N 0.793 121.513 120.570 0.249 0.000 2.286 189 I HA -0.238 3.932 4.170 -0.001 0.000 0.248 189 I C 1.084 177.350 176.117 0.249 0.000 1.115 189 I CA 1.521 63.009 61.300 0.313 0.000 1.392 189 I CB 0.053 38.140 38.000 0.144 0.000 1.065 189 I HN 0.547 nan 8.210 nan 0.000 0.418 190 Q N -0.269 119.613 119.800 0.136 0.000 2.418 190 Q HA 0.476 4.816 4.340 -0.001 0.000 0.282 190 Q C -0.405 175.615 176.000 0.035 0.000 1.044 190 Q CA 0.080 55.931 55.803 0.080 0.000 0.813 190 Q CB 2.356 31.129 28.738 0.057 0.000 1.428 190 Q HN 0.294 nan 8.270 nan 0.000 0.402 191 G N 2.075 110.883 108.800 0.013 0.000 2.545 191 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.216 191 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.216 191 G C -0.759 174.124 174.900 -0.028 0.000 1.314 191 G CA -0.130 44.963 45.100 -0.012 0.000 0.906 191 G HN 0.828 nan 8.290 nan 0.000 0.563 192 E N 1.319 121.494 120.200 -0.041 0.000 2.585 192 E HA 0.358 4.707 4.350 -0.001 0.000 0.252 192 E C 1.404 177.964 176.600 -0.067 0.000 0.981 192 E CA 1.187 57.556 56.400 -0.053 0.000 0.943 192 E CB -0.583 29.081 29.700 -0.060 0.000 0.923 192 E HN 2.472 nan 8.360 nan 0.000 0.486 193 G N 3.825 112.585 108.800 -0.066 0.000 2.143 193 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.248 193 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.248 193 G C 0.118 174.963 174.900 -0.091 0.000 0.991 193 G CA 0.403 45.456 45.100 -0.079 0.000 0.689 193 G HN 0.729 nan 8.290 nan 0.000 0.522 194 E N 1.039 121.194 120.200 -0.075 0.000 2.608 194 E HA 0.235 4.585 4.350 -0.001 0.000 0.259 194 E C 0.641 177.127 176.600 -0.191 0.000 0.951 194 E CA 0.642 56.994 56.400 -0.080 0.000 0.945 194 E CB 0.227 29.907 29.700 -0.033 0.000 0.916 194 E HN 0.257 nan 8.360 nan 0.000 0.477 195 T N 3.336 117.696 114.554 -0.322 0.000 2.918 195 T HA 0.119 4.469 4.350 -0.001 0.000 0.302 195 T C -0.159 174.003 174.700 -0.897 0.000 1.045 195 T CA -0.757 61.013 62.100 -0.550 0.000 1.114 195 T CB 1.039 69.519 68.868 -0.647 0.000 0.965 195 T HN 0.293 nan 8.240 nan 0.000 0.540 196 V N 3.911 123.442 119.914 -0.638 0.000 2.585 196 V HA 0.224 4.344 4.120 -0.001 0.000 0.296 196 V C -0.344 175.200 176.094 -0.916 0.000 1.035 196 V CA 0.193 62.106 62.300 -0.645 0.000 1.084 196 V CB -0.542 30.997 31.823 -0.473 0.000 0.953 196 V HN 0.614 nan 8.190 nan 0.000 0.483 197 F N 4.294 124.015 119.950 -0.382 0.000 2.546 197 F HA 0.732 5.259 4.527 -0.000 0.000 0.320 197 F C -0.218 175.354 175.800 -0.380 0.000 1.076 197 F CA -0.999 56.813 58.000 -0.314 0.000 0.928 197 F CB 1.432 40.356 39.000 -0.127 0.000 1.189 197 F HN 0.247 nan 8.300 nan 0.000 0.465 198 F N 0.348 120.494 119.950 0.328 0.000 2.497 198 F HA 0.500 5.026 4.527 -0.001 0.000 0.331 198 F C -0.263 175.605 175.800 0.113 0.000 1.060 198 F CA -0.960 57.183 58.000 0.237 0.000 0.989 198 F CB 1.191 40.389 39.000 0.330 0.000 1.245 198 F HN 0.257 nan 8.300 nan 0.000 0.486 199 D N 1.054 121.627 120.400 0.289 0.000 2.629 199 D HA 0.535 5.174 4.640 -0.001 0.000 0.250 199 D C -1.234 175.099 176.300 0.056 0.000 1.126 199 D CA -0.179 53.826 54.000 0.008 0.000 0.852 199 D CB 1.153 41.966 40.800 0.021 0.000 1.335 199 D HN 0.286 nan 8.370 nan 0.000 0.518 200 F N 0.000 119.924 119.950 -0.043 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.953 58.000 -0.078 0.000 1.383 200 F CB 0.000 38.919 39.000 -0.134 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574