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_F DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.451 122.022 120.570 0.002 0.000 2.474 2 I HA 0.246 4.416 4.170 -0.000 0.000 0.287 2 I C 0.307 176.425 176.117 0.002 0.000 1.048 2 I CA 0.101 61.402 61.300 0.002 0.000 1.383 2 I CB 0.456 38.458 38.000 0.003 0.000 1.412 2 I HN 0.290 nan 8.210 nan 0.000 0.531 3 E N 5.589 125.790 120.200 0.002 0.000 2.234 3 E HA 0.440 4.789 4.350 -0.000 0.000 0.266 3 E C -0.819 175.782 176.600 0.002 0.000 0.877 3 E CA -0.891 55.510 56.400 0.002 0.000 0.758 3 E CB 2.852 32.552 29.700 0.001 0.000 1.170 3 E HN 0.193 nan 8.360 nan 0.000 0.415 4 L N 1.303 122.528 121.223 0.002 0.000 2.472 4 L HA 0.402 4.742 4.340 -0.000 0.000 0.256 4 L C 0.412 177.282 176.870 0.001 0.000 1.111 4 L CA -0.673 54.168 54.840 0.002 0.000 0.800 4 L CB 0.249 42.310 42.059 0.002 0.000 1.286 4 L HN 0.454 nan 8.230 nan 0.000 0.479 5 L N 1.683 122.906 121.223 0.001 0.000 2.456 5 L HA 0.173 4.513 4.340 -0.000 0.000 0.272 5 L C -1.838 175.033 176.870 0.001 0.000 1.189 5 L CA -1.520 53.320 54.840 0.000 0.000 0.846 5 L CB -0.158 41.901 42.059 -0.000 0.000 1.111 5 L HN 0.476 nan 8.230 nan 0.000 0.475 6 P HA 0.133 nan 4.420 nan 0.000 0.278 6 P C -0.662 176.640 177.300 0.002 0.000 1.238 6 P CA -0.527 62.574 63.100 0.001 0.000 0.794 6 P CB 0.630 32.330 31.700 0.000 0.000 0.955 7 E N 1.000 121.202 120.200 0.004 0.000 2.373 7 E HA 0.090 4.440 4.350 -0.000 0.000 0.267 7 E C -0.445 176.159 176.600 0.007 0.000 1.032 7 E CA -0.287 56.117 56.400 0.007 0.000 0.889 7 E CB 0.402 30.108 29.700 0.010 0.000 0.984 7 E HN 0.357 nan 8.360 nan 0.000 0.425 8 T N 6.365 120.924 114.554 0.008 0.000 2.871 8 T HA 0.072 4.422 4.350 -0.000 0.000 0.296 8 T C -2.155 172.554 174.700 0.014 0.000 0.998 8 T CA -0.915 61.190 62.100 0.009 0.000 1.162 8 T CB 0.238 69.111 68.868 0.008 0.000 0.947 8 T HN 0.395 nan 8.240 nan 0.000 0.536 9 P HA 0.180 nan 4.420 nan 0.000 0.268 9 P C -0.119 177.194 177.300 0.023 0.000 1.205 9 P CA -0.342 62.766 63.100 0.012 0.000 0.771 9 P CB 0.521 32.225 31.700 0.005 0.000 0.858 10 S N 1.900 117.618 115.700 0.030 0.000 2.603 10 S HA 0.241 4.711 4.470 -0.000 0.000 0.268 10 S C -0.461 174.162 174.600 0.039 0.000 1.317 10 S CA -0.389 57.844 58.200 0.056 0.000 1.012 10 S CB 0.015 63.258 63.200 0.071 0.000 0.926 10 S HN 0.327 nan 8.310 nan 0.000 0.539 11 Q N 1.227 121.058 119.800 0.051 0.000 2.421 11 Q HA 0.264 4.603 4.340 -0.000 0.000 0.280 11 Q C -0.443 175.588 176.000 0.052 0.000 1.085 11 Q CA -0.633 55.191 55.803 0.034 0.000 0.807 11 Q CB 1.634 30.384 28.738 0.020 0.000 1.405 11 Q HN 0.793 nan 8.270 nan 0.000 0.419 12 T N 0.041 114.615 114.554 0.034 0.000 2.939 12 T HA 0.104 4.453 4.350 -0.000 0.000 0.319 12 T C 1.188 175.917 174.700 0.047 0.000 1.082 12 T CA 0.820 62.946 62.100 0.043 0.000 1.133 12 T CB 0.482 69.356 68.868 0.010 0.000 1.019 12 T HN 0.645 nan 8.240 nan 0.000 0.548 13 A N 3.412 126.279 122.820 0.078 0.000 2.066 13 A HA 0.469 4.789 4.320 -0.000 0.000 0.218 13 A C 1.454 179.013 177.584 -0.043 0.000 1.157 13 A CA 1.052 53.100 52.037 0.018 0.000 0.670 13 A CB -1.353 17.672 19.000 0.041 0.000 0.804 13 A HN 2.025 nan 8.150 nan 0.000 0.453 14 G N -1.603 107.172 108.800 -0.043 0.000 2.781 14 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.683 14 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.683 14 G C -1.380 173.405 174.900 -0.192 0.000 1.390 14 G CA -0.216 44.824 45.100 -0.099 0.000 0.850 14 G HN 0.154 nan 8.290 nan 0.000 0.557 15 P HA -0.008 nan 4.420 nan 0.000 0.221 15 P C 0.741 177.693 177.300 -0.581 0.000 1.150 15 P CA 1.551 64.330 63.100 -0.534 0.000 0.800 15 P CB -0.028 31.187 31.700 -0.808 0.000 0.787 16 Y N -1.353 118.895 120.300 -0.087 0.000 2.571 16 Y HA 0.185 4.734 4.550 -0.001 0.000 0.275 16 Y C 2.161 177.974 175.900 -0.145 0.000 1.179 16 Y CA -0.741 57.303 58.100 -0.093 0.000 1.242 16 Y CB -1.021 37.407 38.460 -0.053 0.000 1.126 16 Y HN -0.234 nan 8.280 nan 0.000 0.524 17 V N 0.168 119.983 119.914 -0.166 0.000 2.453 17 V HA -0.373 3.746 4.120 -0.000 0.000 0.252 17 V C 1.869 177.846 176.094 -0.194 0.000 1.068 17 V CA 2.393 64.550 62.300 -0.239 0.000 1.070 17 V CB -0.297 31.325 31.823 -0.335 0.000 0.664 17 V HN 0.610 nan 8.190 nan 0.000 0.461 18 H N 0.293 119.350 119.070 -0.022 0.000 2.390 18 H HA -0.176 4.380 4.556 -0.000 0.000 0.298 18 H C 2.307 177.615 175.328 -0.033 0.000 1.106 18 H CA 2.071 58.119 56.048 -0.001 0.000 1.297 18 H CB -0.330 29.481 29.762 0.081 0.000 1.375 18 H HN 0.665 nan 8.280 nan 0.000 0.509 19 I N -0.671 119.953 120.570 0.090 0.000 2.454 19 I HA -0.080 4.090 4.170 -0.000 0.000 0.254 19 I C 2.204 178.308 176.117 -0.021 0.000 1.156 19 I CA 1.798 63.115 61.300 0.029 0.000 1.433 19 I CB -0.147 37.865 38.000 0.020 0.000 1.082 19 I HN 0.198 nan 8.210 nan 0.000 0.432 20 G N 1.260 110.026 108.800 -0.056 0.000 2.576 20 G HA2 0.193 4.153 3.960 -0.000 0.000 0.210 20 G HA3 0.193 4.153 3.960 -0.000 0.000 0.210 20 G C 1.439 176.271 174.900 -0.114 0.000 1.143 20 G CA 0.143 45.188 45.100 -0.091 0.000 0.819 20 G HN 0.406 nan 8.290 nan 0.000 0.534 21 L N -0.137 120.980 121.223 -0.176 0.000 2.766 21 L HA 0.532 4.871 4.340 -0.000 0.000 0.242 21 L C 0.843 177.747 176.870 0.057 0.000 1.136 21 L CA 0.167 54.904 54.840 -0.173 0.000 0.933 21 L CB 0.897 42.515 42.059 -0.735 0.000 1.241 21 L HN 0.202 nan 8.230 nan 0.000 0.522 22 A N -0.175 122.670 122.820 0.043 0.000 3.422 22 A HA 0.414 4.734 4.320 -0.000 0.000 0.271 22 A C 0.435 177.923 177.584 -0.159 0.000 1.104 22 A CA -0.345 51.673 52.037 -0.032 0.000 0.899 22 A CB 0.077 19.197 19.000 0.200 0.000 1.309 22 A HN 0.054 nan 8.150 nan 0.000 0.580 23 L N 0.405 121.529 121.223 -0.165 0.000 1.990 23 L HA -0.203 4.137 4.340 -0.000 0.000 0.213 23 L C 2.399 179.159 176.870 -0.184 0.000 1.072 23 L CA 2.602 57.362 54.840 -0.133 0.000 0.755 23 L CB -0.642 41.359 42.059 -0.096 0.000 0.889 23 L HN 0.809 nan 8.230 nan 0.000 0.432 24 E N -0.512 119.496 120.200 -0.319 0.000 2.033 24 E HA -0.301 4.048 4.350 -0.000 0.000 0.199 24 E C 2.239 178.700 176.600 -0.231 0.000 1.011 24 E CA 1.423 57.641 56.400 -0.303 0.000 0.815 24 E CB -0.183 29.221 29.700 -0.493 0.000 0.755 24 E HN 0.455 nan 8.360 nan 0.000 0.451 25 A N 0.756 123.379 122.820 -0.328 0.000 1.986 25 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 25 A C 2.218 179.752 177.584 -0.083 0.000 1.171 25 A CA 1.877 53.800 52.037 -0.190 0.000 0.640 25 A CB -0.632 18.220 19.000 -0.248 0.000 0.811 25 A HN 0.392 nan 8.150 nan 0.000 0.451 26 A N -1.459 121.333 122.820 -0.046 0.000 2.238 26 A HA 0.417 4.737 4.320 -0.000 0.000 0.208 26 A C 1.689 179.286 177.584 0.021 0.000 1.177 26 A CA 1.057 53.129 52.037 0.059 0.000 0.804 26 A CB -1.178 17.874 19.000 0.086 0.000 0.823 26 A HN 1.915 nan 8.150 nan 0.000 0.482 27 G N -0.159 108.630 108.800 -0.019 0.000 2.305 27 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.287 27 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.287 27 G C -0.214 174.672 174.900 -0.023 0.000 1.036 27 G CA 0.431 45.520 45.100 -0.018 0.000 0.887 27 G HN 0.492 nan 8.290 nan 0.000 0.505 28 N N 0.099 118.777 118.700 -0.036 0.000 2.362 28 N HA 0.604 5.343 4.740 -0.000 0.000 0.299 28 N C -2.344 173.139 175.510 -0.045 0.000 1.170 28 N CA -1.717 51.312 53.050 -0.034 0.000 0.825 28 N CB 1.878 40.347 38.487 -0.031 0.000 1.299 28 N HN 0.004 nan 8.380 nan 0.000 0.502 29 P HA 0.025 nan 4.420 nan 0.000 0.266 29 P C -0.149 177.126 177.300 -0.042 0.000 1.195 29 P CA 0.099 63.178 63.100 -0.035 0.000 0.768 29 P CB 0.112 31.797 31.700 -0.026 0.000 0.838 30 T N 1.092 115.619 114.554 -0.044 0.000 2.910 30 T HA 0.601 4.951 4.350 -0.000 0.000 0.279 30 T C 0.395 175.081 174.700 -0.023 0.000 0.989 30 T CA -0.886 61.186 62.100 -0.046 0.000 0.968 30 T CB 1.318 70.144 68.868 -0.070 0.000 1.135 30 T HN 0.248 nan 8.240 nan 0.000 0.562 31 R N -0.177 120.316 120.500 -0.012 0.000 2.700 31 R HA 0.378 4.718 4.340 -0.000 0.000 0.253 31 R C 0.992 177.301 176.300 0.014 0.000 1.091 31 R CA -0.831 55.271 56.100 0.003 0.000 1.104 31 R CB 0.382 30.687 30.300 0.008 0.000 1.202 31 R HN 0.635 nan 8.270 nan 0.000 0.532 32 D N 0.981 121.392 120.400 0.019 0.000 2.133 32 D HA -0.168 4.471 4.640 -0.000 0.000 0.192 32 D C -0.120 176.206 176.300 0.043 0.000 1.001 32 D CA 1.779 55.796 54.000 0.027 0.000 0.844 32 D CB 0.305 41.120 40.800 0.026 0.000 0.944 32 D HN 0.360 nan 8.370 nan 0.000 0.447 33 Q N 0.236 120.069 119.800 0.056 0.000 2.340 33 Q HA 0.356 4.696 4.340 -0.000 0.000 0.268 33 Q C -0.680 175.382 176.000 0.103 0.000 1.031 33 Q CA -0.572 55.285 55.803 0.089 0.000 0.804 33 Q CB 2.458 31.257 28.738 0.101 0.000 1.286 33 Q HN -0.049 nan 8.270 nan 0.000 0.448 34 E N 2.144 122.427 120.200 0.138 0.000 2.340 34 E HA 0.442 4.792 4.350 -0.000 0.000 0.273 34 E C -0.897 175.863 176.600 0.267 0.000 0.891 34 E CA -0.744 55.749 56.400 0.155 0.000 0.757 34 E CB 2.408 32.162 29.700 0.090 0.000 1.231 34 E HN 0.533 nan 8.360 nan 0.000 0.439 35 I N 2.133 122.875 120.570 0.287 0.000 2.297 35 I HA 0.291 4.461 4.170 -0.000 0.000 0.291 35 I C 0.168 176.573 176.117 0.480 0.000 1.033 35 I CA -0.296 61.215 61.300 0.353 0.000 1.253 35 I CB 0.789 38.903 38.000 0.190 0.000 1.396 35 I HN 0.265 nan 8.210 nan 0.000 0.476 36 W N 5.901 127.296 121.300 0.157 0.000 3.698 36 W HA 0.193 4.853 4.660 -0.001 0.000 0.348 36 W C 0.349 176.919 176.519 0.085 0.000 1.157 36 W CA -0.538 56.872 57.345 0.109 0.000 0.951 36 W CB 1.264 30.791 29.460 0.112 0.000 1.671 36 W HN 0.528 nan 8.180 nan 0.000 0.615 37 N N 1.788 120.037 118.700 -0.751 0.000 2.362 37 N HA -0.013 4.727 4.740 -0.000 0.000 0.204 37 N C -0.223 175.250 175.510 -0.062 0.000 1.166 37 N CA 0.149 52.880 53.050 -0.531 0.000 0.831 37 N CB -0.211 37.798 38.487 -0.798 0.000 1.008 37 N HN 0.216 nan 8.380 nan 0.000 0.472 38 R N 0.451 120.987 120.500 0.060 0.000 2.423 38 R HA 0.291 4.631 4.340 -0.000 0.000 0.293 38 R C 0.220 176.561 176.300 0.068 0.000 1.196 38 R CA -0.430 55.749 56.100 0.132 0.000 1.262 38 R CB 0.159 30.537 30.300 0.130 0.000 1.116 38 R HN -0.032 nan 8.270 nan 0.000 0.566 39 L N 1.800 123.043 121.223 0.034 0.000 2.072 39 L HA 0.207 4.547 4.340 -0.000 0.000 0.205 39 L C 0.824 177.650 176.870 -0.073 0.000 1.079 39 L CA 1.460 56.244 54.840 -0.092 0.000 0.752 39 L CB -0.181 41.803 42.059 -0.124 0.000 0.906 39 L HN 0.555 nan 8.230 nan 0.000 0.436 40 A N -0.903 121.992 122.820 0.124 0.000 2.350 40 A HA 0.546 4.865 4.320 -0.000 0.000 0.324 40 A C -0.292 177.408 177.584 0.195 0.000 1.118 40 A CA -0.653 51.511 52.037 0.213 0.000 0.783 40 A CB 0.750 19.861 19.000 0.185 0.000 1.236 40 A HN 0.035 nan 8.150 nan 0.000 0.457 41 K N 2.277 122.792 120.400 0.191 0.000 2.174 41 K HA 0.301 4.621 4.320 -0.000 0.000 0.275 41 K C -1.903 174.843 176.600 0.242 0.000 1.015 41 K CA -1.748 54.634 56.287 0.158 0.000 0.933 41 K CB 1.176 33.735 32.500 0.099 0.000 1.025 41 K HN 0.297 nan 8.250 nan 0.000 0.463 42 P HA -0.259 nan 4.420 nan 0.000 0.219 42 P C 0.200 177.482 177.300 -0.030 0.000 1.151 42 P CA 1.516 64.602 63.100 -0.023 0.000 0.850 42 P CB 0.101 31.771 31.700 -0.050 0.000 0.784 43 D N -2.053 118.386 120.400 0.064 0.000 2.370 43 D HA 0.164 4.804 4.640 -0.000 0.000 0.230 43 D C 0.246 176.619 176.300 0.121 0.000 1.143 43 D CA -0.229 53.807 54.000 0.061 0.000 0.834 43 D CB -0.102 40.717 40.800 0.032 0.000 0.944 43 D HN 0.038 nan 8.370 nan 0.000 0.504 44 A N 2.182 125.142 122.820 0.233 0.000 2.316 44 A HA 0.494 4.814 4.320 -0.000 0.000 0.284 44 A C -2.202 175.472 177.584 0.149 0.000 1.115 44 A CA -1.270 50.859 52.037 0.154 0.000 0.812 44 A CB 0.509 19.591 19.000 0.138 0.000 1.064 44 A HN 0.076 nan 8.150 nan 0.000 0.489 45 P HA 0.471 nan 4.420 nan 0.000 0.272 45 P C 0.324 177.553 177.300 -0.119 0.000 1.223 45 P CA 0.986 64.068 63.100 -0.029 0.000 0.784 45 P CB 1.026 32.683 31.700 -0.072 0.000 0.923 46 G N 1.128 109.877 108.800 -0.085 0.000 2.479 46 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.686 46 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.686 46 G C -1.186 173.686 174.900 -0.046 0.000 1.295 46 G CA -0.820 44.194 45.100 -0.143 0.000 0.922 46 G HN 0.532 nan 8.290 nan 0.000 0.582 47 E N 0.980 121.132 120.200 -0.080 0.000 2.166 47 E HA 0.155 4.505 4.350 -0.000 0.000 0.279 47 E C 0.117 176.722 176.600 0.007 0.000 1.095 47 E CA -0.203 56.193 56.400 -0.007 0.000 0.888 47 E CB 0.158 29.828 29.700 -0.049 0.000 1.041 47 E HN 0.438 nan 8.360 nan 0.000 0.414 48 H N 4.084 123.145 119.070 -0.016 0.000 2.722 48 H HA 0.215 4.771 4.556 -0.000 0.000 0.328 48 H C 0.483 175.839 175.328 0.047 0.000 1.067 48 H CA 0.085 56.147 56.048 0.024 0.000 1.447 48 H CB 0.689 30.475 29.762 0.040 0.000 1.469 48 H HN 0.478 nan 8.280 nan 0.000 0.544 49 I N 0.764 121.426 120.570 0.153 0.000 3.145 49 I HA 0.429 4.599 4.170 -0.000 0.000 0.313 49 I C -1.516 174.701 176.117 0.167 0.000 1.122 49 I CA -1.399 60.001 61.300 0.166 0.000 0.987 49 I CB 2.507 40.654 38.000 0.245 0.000 1.236 49 I HN 0.262 nan 8.210 nan 0.000 0.453 50 L N 4.074 125.382 121.223 0.142 0.000 2.333 50 L HA 0.679 5.018 4.340 -0.000 0.000 0.280 50 L C -1.690 175.237 176.870 0.096 0.000 1.004 50 L CA -0.420 54.460 54.840 0.067 0.000 0.820 50 L CB 1.544 43.630 42.059 0.044 0.000 1.247 50 L HN 0.654 nan 8.230 nan 0.000 0.416 51 L N 6.461 127.718 121.223 0.057 0.000 2.346 51 L HA 0.706 5.046 4.340 -0.000 0.000 0.276 51 L C -0.806 175.989 176.870 -0.124 0.000 1.006 51 L CA -0.810 54.093 54.840 0.106 0.000 0.817 51 L CB 1.886 44.112 42.059 0.278 0.000 1.272 51 L HN 0.653 nan 8.230 nan 0.000 0.421 52 L N 0.592 121.600 121.223 -0.359 0.000 2.540 52 L HA 1.057 5.397 4.340 -0.000 0.000 0.256 52 L C -0.831 175.401 176.870 -1.064 0.000 1.001 52 L CA -0.263 54.093 54.840 -0.807 0.000 0.843 52 L CB 1.624 43.447 42.059 -0.394 0.000 1.436 52 L HN 0.661 nan 8.230 nan 0.000 0.410 53 G N 0.776 108.689 108.800 -1.478 0.000 2.451 53 G HA2 0.492 4.452 3.960 -0.000 0.000 0.292 53 G HA3 0.492 4.452 3.960 -0.000 0.000 0.292 53 G C -2.105 172.382 174.900 -0.688 0.000 1.427 53 G CA -0.577 44.022 45.100 -0.836 0.000 0.792 53 G HN 0.786 nan 8.290 nan 0.000 0.498 54 Q N -1.296 118.375 119.800 -0.215 0.000 2.416 54 Q HA 0.734 5.074 4.340 -0.000 0.000 0.279 54 Q C -1.019 174.934 176.000 -0.078 0.000 1.101 54 Q CA -1.078 54.629 55.803 -0.160 0.000 0.830 54 Q CB 3.149 31.737 28.738 -0.250 0.000 1.402 54 Q HN 0.402 nan 8.270 nan 0.000 0.445 55 V N 1.257 121.050 119.914 -0.203 0.000 2.540 55 V HA 0.448 4.568 4.120 -0.000 0.000 0.302 55 V C -1.360 174.496 176.094 -0.397 0.000 1.035 55 V CA -0.796 61.433 62.300 -0.119 0.000 0.873 55 V CB 0.828 32.678 31.823 0.044 0.000 0.992 55 V HN 0.602 nan 8.190 nan 0.000 0.428 56 Y N 2.133 122.454 120.300 0.035 0.000 2.468 56 Y HA 0.578 5.128 4.550 -0.001 0.000 0.342 56 Y C 0.339 176.249 175.900 0.017 0.000 1.021 56 Y CA -1.041 57.070 58.100 0.018 0.000 1.079 56 Y CB 1.500 39.954 38.460 -0.009 0.000 1.226 56 Y HN 0.833 nan 8.280 nan 0.000 0.460 57 D N -0.195 120.290 120.400 0.142 0.000 2.506 57 D HA 0.218 4.857 4.640 -0.000 0.000 0.272 57 D C 1.419 177.751 176.300 0.053 0.000 1.214 57 D CA -0.470 53.577 54.000 0.078 0.000 1.067 57 D CB 0.382 41.216 40.800 0.057 0.000 1.117 57 D HN 0.650 nan 8.370 nan 0.000 0.578 58 G N -0.950 107.861 108.800 0.019 0.000 2.470 58 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.220 58 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.220 58 G C 0.988 175.854 174.900 -0.057 0.000 1.121 58 G CA 0.288 45.383 45.100 -0.008 0.000 0.766 58 G HN 0.479 nan 8.290 nan 0.000 0.553 59 N N 0.212 118.847 118.700 -0.109 0.000 2.280 59 N HA 0.118 4.858 4.740 -0.000 0.000 0.192 59 N C 1.662 176.908 175.510 -0.439 0.000 1.109 59 N CA 0.830 53.721 53.050 -0.265 0.000 0.855 59 N CB 0.572 38.881 38.487 -0.296 0.000 0.974 59 N HN 0.377 nan 8.380 nan 0.000 0.482 60 G N 0.554 109.220 108.800 -0.222 0.000 2.157 60 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.248 60 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.248 60 G C -0.287 174.672 174.900 0.099 0.000 0.979 60 G CA -0.038 45.009 45.100 -0.089 0.000 0.650 60 G HN 0.546 nan 8.290 nan 0.000 0.529 61 H N -0.398 118.771 119.070 0.164 0.000 2.525 61 H HA 0.552 5.108 4.556 -0.001 0.000 0.339 61 H C 1.055 176.420 175.328 0.062 0.000 1.109 61 H CA -1.016 55.102 56.048 0.116 0.000 1.352 61 H CB 1.113 30.910 29.762 0.057 0.000 1.461 61 H HN 0.157 nan 8.280 nan 0.000 0.533 62 L N 2.747 124.026 121.223 0.093 0.000 2.483 62 L HA -0.002 4.337 4.340 -0.000 0.000 0.276 62 L C -0.200 176.595 176.870 -0.124 0.000 1.213 62 L CA -0.181 54.557 54.840 -0.169 0.000 0.843 62 L CB 0.550 42.502 42.059 -0.179 0.000 1.107 62 L HN 0.406 nan 8.230 nan 0.000 0.487 63 V N 4.780 124.594 119.914 -0.167 0.000 2.304 63 V HA 0.210 4.329 4.120 -0.000 0.000 0.269 63 V C 0.924 176.929 176.094 -0.149 0.000 1.036 63 V CA -0.300 61.935 62.300 -0.108 0.000 0.840 63 V CB 0.874 32.670 31.823 -0.044 0.000 1.036 63 V HN 0.700 nan 8.190 nan 0.000 0.466 64 R N 2.216 122.544 120.500 -0.287 0.000 2.356 64 R HA 0.101 4.440 4.340 -0.000 0.000 0.234 64 R C 0.008 176.161 176.300 -0.245 0.000 0.929 64 R CA 0.339 56.168 56.100 -0.452 0.000 1.084 64 R CB 0.137 29.712 30.300 -1.209 0.000 1.105 64 R HN 0.868 nan 8.270 nan 0.000 0.515 65 D N -1.199 119.185 120.400 -0.028 0.000 2.620 65 D HA -0.012 4.628 4.640 -0.000 0.000 0.260 65 D C 0.076 176.470 176.300 0.158 0.000 1.367 65 D CA -0.407 53.676 54.000 0.138 0.000 0.805 65 D CB 0.153 41.005 40.800 0.087 0.000 1.096 65 D HN -0.054 nan 8.370 nan 0.000 0.488 66 S N -0.248 115.574 115.700 0.203 0.000 2.645 66 S HA 0.649 5.118 4.470 -0.000 0.000 0.266 66 S C -0.343 174.516 174.600 0.431 0.000 1.258 66 S CA -0.862 57.482 58.200 0.240 0.000 0.990 66 S CB 1.083 64.372 63.200 0.148 0.000 0.967 66 S HN 0.260 nan 8.310 nan 0.000 0.556 67 F N 0.445 120.525 119.950 0.216 0.000 2.581 67 F HA 0.727 5.253 4.527 -0.001 0.000 0.311 67 F C -2.196 173.725 175.800 0.201 0.000 1.113 67 F CA -1.149 56.992 58.000 0.235 0.000 0.935 67 F CB 1.109 40.239 39.000 0.216 0.000 1.232 67 F HN 0.538 nan 8.300 nan 0.000 0.445 68 L N 4.822 125.635 121.223 -0.683 0.000 2.381 68 L HA 0.573 4.913 4.340 -0.000 0.000 0.268 68 L C -1.016 175.380 176.870 -0.791 0.000 0.997 68 L CA -0.528 53.946 54.840 -0.610 0.000 0.818 68 L CB 2.294 43.991 42.059 -0.603 0.000 1.310 68 L HN 0.574 nan 8.230 nan 0.000 0.416 69 E N 1.878 121.825 120.200 -0.422 0.000 2.210 69 E HA 0.683 5.033 4.350 -0.000 0.000 0.266 69 E C -1.259 175.233 176.600 -0.179 0.000 0.883 69 E CA -0.864 55.341 56.400 -0.325 0.000 0.761 69 E CB 3.004 32.723 29.700 0.032 0.000 1.156 69 E HN 0.391 nan 8.360 nan 0.000 0.412 70 V N -0.307 119.429 119.914 -0.296 0.000 2.769 70 V HA 0.662 4.781 4.120 -0.000 0.000 0.312 70 V C -0.967 175.224 176.094 0.163 0.000 1.061 70 V CA -0.859 61.395 62.300 -0.078 0.000 0.931 70 V CB 2.275 33.990 31.823 -0.179 0.000 1.010 70 V HN 0.829 nan 8.190 nan 0.000 0.433 71 W N 5.561 126.911 121.300 0.083 0.000 3.042 71 W HA 0.693 5.353 4.660 0.000 0.000 0.337 71 W C -1.466 175.200 176.519 0.245 0.000 1.086 71 W CA -0.444 57.041 57.345 0.233 0.000 1.236 71 W CB 2.159 31.784 29.460 0.274 0.000 1.381 71 W HN 1.048 nan 8.180 nan 0.000 0.472 72 Q N 3.762 123.485 119.800 -0.128 0.000 2.534 72 Q HA 0.759 5.099 4.340 -0.000 0.000 0.290 72 Q C -1.604 174.058 176.000 -0.563 0.000 0.991 72 Q CA -0.970 54.707 55.803 -0.210 0.000 0.783 72 Q CB 1.890 30.554 28.738 -0.123 0.000 1.470 72 Q HN 0.397 nan 8.270 nan 0.000 0.406 73 A N 1.200 123.485 122.820 -0.892 0.000 2.304 73 A HA 0.497 4.817 4.320 -0.000 0.000 0.271 73 A C -0.334 176.929 177.584 -0.535 0.000 1.091 73 A CA -0.036 51.373 52.037 -1.047 0.000 0.812 73 A CB 0.166 18.544 19.000 -1.037 0.000 1.056 73 A HN 0.856 nan 8.150 nan 0.000 0.489 74 D N 0.427 120.503 120.400 -0.540 0.000 2.356 74 D HA 0.345 4.985 4.640 -0.000 0.000 0.258 74 D C 1.154 177.090 176.300 -0.607 0.000 1.279 74 D CA 0.216 53.675 54.000 -0.902 0.000 1.016 74 D CB 0.062 40.349 40.800 -0.856 0.000 1.107 74 D HN 0.443 nan 8.370 nan 0.000 0.544 75 A N -0.607 121.867 122.820 -0.577 0.000 2.067 75 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 75 A C 1.462 178.878 177.584 -0.280 0.000 1.158 75 A CA 0.979 52.789 52.037 -0.378 0.000 0.661 75 A CB -0.683 18.124 19.000 -0.322 0.000 0.801 75 A HN 0.502 nan 8.150 nan 0.000 0.452 76 N N -0.582 117.958 118.700 -0.267 0.000 2.322 76 N HA 0.188 4.928 4.740 -0.000 0.000 0.194 76 N C 1.004 176.403 175.510 -0.184 0.000 1.126 76 N CA 0.889 53.825 53.050 -0.190 0.000 0.845 76 N CB 0.305 38.703 38.487 -0.148 0.000 0.976 76 N HN 0.591 nan 8.380 nan 0.000 0.475 77 G N 0.805 109.456 108.800 -0.248 0.000 2.160 77 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.244 77 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.244 77 G C -0.399 174.349 174.900 -0.255 0.000 1.022 77 G CA -0.054 44.896 45.100 -0.249 0.000 0.741 77 G HN 0.426 nan 8.290 nan 0.000 0.508 78 E N -0.908 119.126 120.200 -0.278 0.000 2.212 78 E HA 0.540 4.890 4.350 -0.000 0.000 0.268 78 E C -1.009 175.420 176.600 -0.286 0.000 0.902 78 E CA -1.042 55.243 56.400 -0.191 0.000 0.779 78 E CB 1.424 31.079 29.700 -0.074 0.000 1.172 78 E HN 0.209 nan 8.360 nan 0.000 0.409 79 Y N 1.670 121.925 120.300 -0.075 0.000 2.365 79 Y HA 0.071 4.621 4.550 -0.000 0.000 0.340 79 Y C 0.282 176.176 175.900 -0.010 0.000 1.016 79 Y CA -0.334 57.681 58.100 -0.141 0.000 1.196 79 Y CB 0.951 39.361 38.460 -0.084 0.000 1.167 79 Y HN 0.203 nan 8.280 nan 0.000 0.509 80 Q N 4.119 123.989 119.800 0.117 0.000 2.465 80 Q HA 0.093 4.433 4.340 -0.000 0.000 0.237 80 Q C 0.180 176.355 176.000 0.291 0.000 1.051 80 Q CA -0.268 55.643 55.803 0.181 0.000 0.874 80 Q CB 0.882 29.723 28.738 0.173 0.000 1.207 80 Q HN 0.813 nan 8.270 nan 0.000 0.508 81 D N 0.515 121.144 120.400 0.382 0.000 2.289 81 D HA -0.054 4.586 4.640 -0.000 0.000 0.207 81 D C 0.312 176.793 176.300 0.300 0.000 0.966 81 D CA 0.108 54.394 54.000 0.477 0.000 0.868 81 D CB 0.217 41.237 40.800 0.367 0.000 0.943 81 D HN 0.296 nan 8.370 nan 0.000 0.514 82 A N 0.692 123.642 122.820 0.216 0.000 2.666 82 A HA 0.175 4.495 4.320 -0.000 0.000 0.301 82 A C -0.812 176.877 177.584 0.176 0.000 1.470 82 A CA -0.495 51.640 52.037 0.163 0.000 1.159 82 A CB -1.204 17.862 19.000 0.110 0.000 1.116 82 A HN 0.276 nan 8.150 nan 0.000 0.548 83 Y N 3.627 123.985 120.300 0.097 0.000 2.496 83 Y HA 0.295 4.845 4.550 -0.000 0.000 0.334 83 Y C 0.272 176.215 175.900 0.072 0.000 1.080 83 Y CA 0.760 58.918 58.100 0.096 0.000 1.355 83 Y CB 0.306 38.834 38.460 0.114 0.000 1.193 83 Y HN 0.718 nan 8.280 nan 0.000 0.523 84 N N 5.801 124.296 118.700 -0.342 0.000 2.452 84 N HA 0.103 4.842 4.740 -0.000 0.000 0.277 84 N C -0.133 175.187 175.510 -0.316 0.000 1.078 84 N CA -0.455 52.477 53.050 -0.196 0.000 0.947 84 N CB 1.238 39.693 38.487 -0.054 0.000 1.655 84 N HN 0.814 nan 8.380 nan 0.000 0.490 85 L N 2.032 123.145 121.223 -0.183 0.000 2.191 85 L HA -0.099 4.241 4.340 -0.000 0.000 0.212 85 L C 1.744 178.569 176.870 -0.076 0.000 1.103 85 L CA 1.209 55.980 54.840 -0.116 0.000 0.769 85 L CB -0.055 42.003 42.059 -0.001 0.000 0.908 85 L HN 0.620 nan 8.230 nan 0.000 0.438 86 E N -0.124 120.042 120.200 -0.055 0.000 2.106 86 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 86 E C 0.448 177.029 176.600 -0.032 0.000 0.984 86 E CA 0.062 56.445 56.400 -0.027 0.000 0.806 86 E CB -0.106 29.587 29.700 -0.011 0.000 0.750 86 E HN 0.482 nan 8.360 nan 0.000 0.458 87 N N 0.570 119.234 118.700 -0.059 0.000 2.283 87 N HA -0.095 4.645 4.740 -0.000 0.000 0.236 87 N C 0.446 175.949 175.510 -0.011 0.000 1.252 87 N CA 0.577 53.604 53.050 -0.040 0.000 0.856 87 N CB 0.467 38.905 38.487 -0.082 0.000 1.099 87 N HN 0.110 nan 8.380 nan 0.000 0.444 88 A N 0.666 123.511 122.820 0.041 0.000 2.072 88 A HA 0.105 4.424 4.320 -0.000 0.000 0.216 88 A C 0.239 177.916 177.584 0.156 0.000 1.156 88 A CA 0.657 52.745 52.037 0.084 0.000 0.701 88 A CB -0.148 18.906 19.000 0.090 0.000 0.816 88 A HN 0.583 nan 8.150 nan 0.000 0.458 89 F N -0.194 119.733 119.950 -0.039 0.000 2.588 89 F HA 0.527 5.054 4.527 -0.000 0.000 0.314 89 F C -1.781 173.987 175.800 -0.052 0.000 1.134 89 F CA -1.209 56.760 58.000 -0.052 0.000 0.961 89 F CB 1.338 40.292 39.000 -0.076 0.000 1.239 89 F HN -0.079 nan 8.300 nan 0.000 0.448 90 N N 3.340 121.376 118.700 -1.106 0.000 2.284 90 N HA 0.231 4.971 4.740 -0.000 0.000 0.300 90 N C -0.132 174.714 175.510 -1.107 0.000 1.047 90 N CA -0.441 52.162 53.050 -0.746 0.000 0.821 90 N CB 2.189 40.441 38.487 -0.391 0.000 1.337 90 N HN 0.627 nan 8.380 nan 0.000 0.482 91 S N 0.608 116.052 115.700 -0.427 0.000 2.489 91 S HA 0.074 4.544 4.470 -0.000 0.000 0.228 91 S C 0.182 174.841 174.600 0.098 0.000 0.995 91 S CA 0.556 58.596 58.200 -0.266 0.000 0.934 91 S CB -0.064 62.888 63.200 -0.414 0.000 0.771 91 S HN 0.504 nan 8.310 nan 0.000 0.522 92 F N 0.474 120.572 119.950 0.245 0.000 2.507 92 F HA 0.701 5.228 4.527 -0.000 0.000 0.327 92 F C 0.268 176.196 175.800 0.214 0.000 1.068 92 F CA -0.438 57.789 58.000 0.379 0.000 0.965 92 F CB 1.503 40.750 39.000 0.412 0.000 1.192 92 F HN 0.005 nan 8.300 nan 0.000 0.476 93 G N 3.706 112.022 108.800 -0.806 0.000 2.608 93 G HA2 0.591 4.551 3.960 -0.000 0.000 0.291 93 G HA3 0.591 4.551 3.960 -0.000 0.000 0.291 93 G C -2.049 172.359 174.900 -0.819 0.000 1.425 93 G CA -1.129 43.627 45.100 -0.573 0.000 0.787 93 G HN 0.650 nan 8.290 nan 0.000 0.484 94 R N -0.462 119.739 120.500 -0.498 0.000 2.673 94 R HA 0.796 5.136 4.340 -0.000 0.000 0.281 94 R C -1.186 174.666 176.300 -0.747 0.000 0.991 94 R CA -0.735 55.090 56.100 -0.458 0.000 0.896 94 R CB 2.417 32.734 30.300 0.028 0.000 1.201 94 R HN 0.605 nan 8.270 nan 0.000 0.457 95 T N -0.104 114.036 114.554 -0.690 0.000 2.787 95 T HA 0.839 5.188 4.350 -0.000 0.000 0.297 95 T C -1.745 172.840 174.700 -0.191 0.000 1.221 95 T CA -0.396 61.263 62.100 -0.735 0.000 1.006 95 T CB 1.974 70.521 68.868 -0.534 0.000 1.328 95 T HN 0.741 nan 8.240 nan 0.000 0.509 96 A N 0.977 123.850 122.820 0.088 0.000 2.610 96 A HA 0.785 5.105 4.320 -0.000 0.000 0.291 96 A C -0.443 177.308 177.584 0.278 0.000 1.086 96 A CA -0.411 51.792 52.037 0.277 0.000 0.677 96 A CB 1.292 20.517 19.000 0.375 0.000 1.278 96 A HN 1.128 nan 8.150 nan 0.000 0.414 97 T N -0.723 113.995 114.554 0.273 0.000 2.823 97 T HA 0.784 5.134 4.350 -0.000 0.000 0.279 97 T C 0.007 174.811 174.700 0.174 0.000 0.998 97 T CA 0.239 62.469 62.100 0.216 0.000 0.994 97 T CB 1.231 70.213 68.868 0.190 0.000 0.960 97 T HN 1.882 nan 8.240 nan 0.000 0.448 98 T N 0.143 114.764 114.554 0.111 0.000 2.864 98 T HA 0.566 4.915 4.350 -0.000 0.000 0.289 98 T C 0.435 175.172 174.700 0.061 0.000 1.082 98 T CA -0.917 61.269 62.100 0.144 0.000 1.009 98 T CB 0.900 69.853 68.868 0.141 0.000 1.234 98 T HN 0.305 nan 8.240 nan 0.000 0.526 99 F N 0.955 120.970 119.950 0.107 0.000 2.134 99 F HA 0.007 4.534 4.527 -0.001 0.000 0.299 99 F C 2.247 178.085 175.800 0.062 0.000 1.097 99 F CA 1.487 59.533 58.000 0.077 0.000 1.264 99 F CB -0.475 38.568 39.000 0.072 0.000 1.001 99 F HN 0.558 nan 8.300 nan 0.000 0.479 100 D N -0.002 120.537 120.400 0.232 0.000 2.097 100 D HA -0.017 4.623 4.640 -0.000 0.000 0.195 100 D C 0.850 177.211 176.300 0.101 0.000 0.989 100 D CA 1.441 55.528 54.000 0.144 0.000 0.827 100 D CB -0.325 40.548 40.800 0.121 0.000 0.966 100 D HN 0.141 nan 8.370 nan 0.000 0.456 101 A N -0.137 122.740 122.820 0.095 0.000 2.360 101 A HA 0.571 4.891 4.320 -0.000 0.000 0.309 101 A C 1.099 178.713 177.584 0.051 0.000 1.311 101 A CA -0.230 51.851 52.037 0.074 0.000 0.805 101 A CB 1.369 20.429 19.000 0.101 0.000 1.144 101 A HN 0.107 nan 8.150 nan 0.000 0.486 102 G N 0.975 109.781 108.800 0.009 0.000 2.598 102 G HA2 0.105 4.065 3.960 -0.000 0.000 0.215 102 G HA3 0.105 4.065 3.960 -0.000 0.000 0.215 102 G C 0.460 175.342 174.900 -0.031 0.000 1.131 102 G CA 0.486 45.564 45.100 -0.036 0.000 0.785 102 G HN 0.662 nan 8.290 nan 0.000 0.539 103 E N 0.094 120.282 120.200 -0.019 0.000 2.195 103 E HA 0.422 4.772 4.350 -0.000 0.000 0.271 103 E C -0.344 176.258 176.600 0.004 0.000 0.923 103 E CA -1.257 55.088 56.400 -0.093 0.000 0.790 103 E CB 1.264 30.877 29.700 -0.145 0.000 1.155 103 E HN 0.346 nan 8.360 nan 0.000 0.402 104 W N 2.261 123.560 121.300 -0.001 0.000 2.509 104 W HA 0.623 5.283 4.660 -0.000 0.000 0.351 104 W C -0.770 175.726 176.519 -0.037 0.000 1.107 104 W CA -0.840 56.498 57.345 -0.011 0.000 1.264 104 W CB 0.753 30.199 29.460 -0.024 0.000 1.312 104 W HN 0.525 nan 8.180 nan 0.000 0.608 105 T N 0.115 114.836 114.554 0.277 0.000 2.896 105 T HA 0.691 5.041 4.350 -0.000 0.000 0.297 105 T C -1.817 172.906 174.700 0.039 0.000 1.108 105 T CA -0.767 61.374 62.100 0.069 0.000 1.004 105 T CB 2.174 71.002 68.868 -0.067 0.000 1.159 105 T HN 0.452 nan 8.240 nan 0.000 0.499 106 L N 1.536 122.691 121.223 -0.114 0.000 2.472 106 L HA 0.521 4.861 4.340 -0.000 0.000 0.260 106 L C -1.429 175.244 176.870 -0.328 0.000 0.963 106 L CA -0.534 54.212 54.840 -0.156 0.000 0.829 106 L CB 2.196 44.282 42.059 0.045 0.000 1.348 106 L HN 0.886 nan 8.230 nan 0.000 0.408 107 H N 2.714 121.816 119.070 0.053 0.000 2.595 107 H HA 0.636 5.192 4.556 -0.000 0.000 0.313 107 H C -0.505 174.873 175.328 0.084 0.000 1.023 107 H CA -0.144 55.955 56.048 0.085 0.000 1.218 107 H CB 1.886 31.699 29.762 0.086 0.000 1.403 107 H HN 0.629 nan 8.280 nan 0.000 0.477 108 T N 1.562 116.215 114.554 0.166 0.000 2.612 108 T HA 0.463 4.813 4.350 -0.000 0.000 0.296 108 T C -1.091 173.613 174.700 0.007 0.000 1.148 108 T CA -0.382 61.797 62.100 0.131 0.000 1.077 108 T CB 1.049 69.999 68.868 0.137 0.000 1.591 108 T HN 0.351 nan 8.240 nan 0.000 0.479 109 V N 0.536 120.412 119.914 -0.063 0.000 2.769 109 V HA 0.739 4.858 4.120 -0.000 0.000 0.312 109 V C -0.293 175.684 176.094 -0.195 0.000 1.061 109 V CA -1.103 61.056 62.300 -0.236 0.000 0.931 109 V CB 1.498 33.051 31.823 -0.449 0.000 1.010 109 V HN 0.971 nan 8.190 nan 0.000 0.433 110 K N 4.989 125.243 120.400 -0.244 0.000 2.436 110 K HA 0.313 4.632 4.320 -0.000 0.000 0.282 110 K C -2.244 174.152 176.600 -0.340 0.000 1.044 110 K CA -1.187 54.876 56.287 -0.374 0.000 1.028 110 K CB 0.655 32.863 32.500 -0.485 0.000 0.919 110 K HN 0.699 nan 8.250 nan 0.000 0.474 111 P HA 0.075 nan 4.420 nan 0.000 0.275 111 P C -0.121 177.004 177.300 -0.291 0.000 1.228 111 P CA -0.333 62.577 63.100 -0.318 0.000 0.786 111 P CB 1.037 32.557 31.700 -0.300 0.000 0.927 112 G N 1.117 109.734 108.800 -0.304 0.000 2.621 112 G HA2 0.363 4.322 3.960 -0.000 0.000 0.271 112 G HA3 0.363 4.322 3.960 -0.000 0.000 0.271 112 G C -0.467 174.323 174.900 -0.184 0.000 1.236 112 G CA -0.568 44.396 45.100 -0.226 0.000 0.958 112 G HN 0.372 nan 8.290 nan 0.000 0.512 113 V N -0.183 119.662 119.914 -0.114 0.000 2.649 113 V HA 0.448 4.568 4.120 -0.000 0.000 0.292 113 V C 0.616 176.682 176.094 -0.047 0.000 1.055 113 V CA -0.240 62.030 62.300 -0.050 0.000 1.023 113 V CB 1.097 32.910 31.823 -0.016 0.000 0.992 113 V HN 0.760 nan 8.190 nan 0.000 0.480 114 V N 1.968 121.888 119.914 0.011 0.000 3.001 114 V HA 0.747 4.867 4.120 -0.000 0.000 0.314 114 V C -0.598 175.540 176.094 0.073 0.000 1.099 114 V CA -1.056 61.269 62.300 0.042 0.000 0.989 114 V CB 2.354 34.230 31.823 0.088 0.000 1.040 114 V HN 0.721 nan 8.190 nan 0.000 0.434 115 N N 2.786 121.522 118.700 0.060 0.000 2.489 115 N HA 0.437 5.177 4.740 -0.000 0.000 0.284 115 N C -0.205 175.332 175.510 0.045 0.000 1.158 115 N CA -0.458 52.619 53.050 0.046 0.000 0.965 115 N CB 1.042 39.546 38.487 0.029 0.000 1.195 115 N HN 1.043 nan 8.380 nan 0.000 0.506 116 N N -0.290 118.424 118.700 0.024 0.000 2.374 116 N HA 0.198 4.938 4.740 -0.000 0.000 0.284 116 N C 0.761 176.273 175.510 0.002 0.000 1.280 116 N CA -0.169 52.883 53.050 0.002 0.000 0.963 116 N CB -0.222 38.253 38.487 -0.020 0.000 1.141 116 N HN 0.416 nan 8.380 nan 0.000 0.565 117 A N -0.591 122.223 122.820 -0.010 0.000 1.933 117 A HA 0.043 4.363 4.320 -0.000 0.000 0.218 117 A C 1.980 179.563 177.584 -0.001 0.000 1.175 117 A CA 2.141 54.174 52.037 -0.005 0.000 0.628 117 A CB -1.421 17.572 19.000 -0.012 0.000 0.814 117 A HN 0.896 nan 8.150 nan 0.000 0.444 118 A N -1.665 121.153 122.820 -0.003 0.000 2.276 118 A HA 0.414 4.734 4.320 -0.000 0.000 0.212 118 A C 1.724 179.309 177.584 0.002 0.000 1.230 118 A CA 1.127 53.163 52.037 -0.001 0.000 0.844 118 A CB -1.179 17.819 19.000 -0.003 0.000 0.860 118 A HN 1.914 nan 8.150 nan 0.000 0.486 119 G N -1.669 107.135 108.800 0.005 0.000 2.162 119 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.260 119 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.260 119 G C 0.172 175.077 174.900 0.008 0.000 0.976 119 G CA 0.235 45.340 45.100 0.008 0.000 0.655 119 G HN 0.785 nan 8.290 nan 0.000 0.533 120 V N 3.029 122.947 119.914 0.007 0.000 2.465 120 V HA 0.459 4.578 4.120 -0.000 0.000 0.279 120 V C -1.257 174.846 176.094 0.015 0.000 1.045 120 V CA -1.427 60.877 62.300 0.007 0.000 0.938 120 V CB 1.583 33.407 31.823 0.002 0.000 0.986 120 V HN 0.231 nan 8.190 nan 0.000 0.467 121 P HA 0.190 nan 4.420 nan 0.000 0.271 121 P C -0.651 176.678 177.300 0.048 0.000 1.220 121 P CA -0.108 63.012 63.100 0.034 0.000 0.768 121 P CB 0.754 32.469 31.700 0.026 0.000 0.848 122 M N 2.245 121.893 119.600 0.080 0.000 2.342 122 M HA 0.483 4.963 4.480 -0.000 0.000 0.332 122 M C 0.825 177.236 176.300 0.186 0.000 1.166 122 M CA -0.714 54.655 55.300 0.116 0.000 1.086 122 M CB 1.448 34.111 32.600 0.104 0.000 1.541 122 M HN 0.338 nan 8.290 nan 0.000 0.462 123 A N 2.309 125.287 122.820 0.262 0.000 2.332 123 A HA 0.518 4.838 4.320 -0.000 0.000 0.258 123 A C -2.463 175.342 177.584 0.369 0.000 1.087 123 A CA -1.365 50.847 52.037 0.293 0.000 0.802 123 A CB -0.650 18.547 19.000 0.329 0.000 1.042 123 A HN 0.450 nan 8.150 nan 0.000 0.489 124 P HA 0.127 nan 4.420 nan 0.000 0.262 124 P C -0.670 176.711 177.300 0.135 0.000 1.182 124 P CA 1.040 64.213 63.100 0.122 0.000 0.761 124 P CB 0.210 31.947 31.700 0.062 0.000 0.795 125 H N 1.611 120.602 119.070 -0.131 0.000 3.042 125 H HA 0.523 5.079 4.556 -0.000 0.000 0.346 125 H C -1.467 173.718 175.328 -0.239 0.000 1.294 125 H CA -1.003 54.791 56.048 -0.423 0.000 1.141 125 H CB 0.702 29.940 29.762 -0.872 0.000 1.872 125 H HN 0.164 nan 8.280 nan 0.000 0.541 126 I N 2.147 122.555 120.570 -0.270 0.000 2.406 126 I HA 0.175 4.345 4.170 -0.000 0.000 0.290 126 I C -0.359 175.740 176.117 -0.031 0.000 0.999 126 I CA -0.796 60.411 61.300 -0.155 0.000 1.124 126 I CB 1.597 39.501 38.000 -0.160 0.000 1.289 126 I HN 0.392 nan 8.210 nan 0.000 0.441 127 N N 7.670 126.439 118.700 0.115 0.000 2.444 127 N HA 0.514 5.254 4.740 -0.000 0.000 0.271 127 N C -0.755 174.871 175.510 0.194 0.000 1.069 127 N CA -0.147 53.032 53.050 0.214 0.000 0.965 127 N CB 2.065 40.739 38.487 0.312 0.000 1.092 127 N HN 0.415 nan 8.380 nan 0.000 0.476 128 I N 0.732 121.424 120.570 0.204 0.000 2.569 128 I HA 0.247 4.417 4.170 -0.000 0.000 0.296 128 I C -0.109 176.157 176.117 0.248 0.000 1.028 128 I CA -0.599 60.794 61.300 0.156 0.000 1.082 128 I CB 1.916 39.974 38.000 0.097 0.000 1.264 128 I HN 0.222 nan 8.210 nan 0.000 0.429 129 S N 5.660 121.458 115.700 0.164 0.000 2.605 129 S HA 0.532 5.002 4.470 -0.000 0.000 0.308 129 S C -0.901 173.630 174.600 -0.114 0.000 1.113 129 S CA -0.426 57.825 58.200 0.086 0.000 1.049 129 S CB 1.567 64.902 63.200 0.225 0.000 1.001 129 S HN 0.377 nan 8.310 nan 0.000 0.480 130 L N 4.457 125.516 121.223 -0.273 0.000 2.307 130 L HA 0.788 5.128 4.340 -0.000 0.000 0.284 130 L C -1.730 174.913 176.870 -0.378 0.000 1.023 130 L CA -0.125 54.594 54.840 -0.201 0.000 0.810 130 L CB 0.268 42.267 42.059 -0.100 0.000 1.231 130 L HN 0.512 nan 8.230 nan 0.000 0.423 131 F N 3.983 123.983 119.950 0.083 0.000 2.577 131 F HA 0.939 5.466 4.527 -0.001 0.000 0.318 131 F C 0.199 176.067 175.800 0.113 0.000 1.065 131 F CA -0.095 57.991 58.000 0.144 0.000 0.929 131 F CB 2.100 41.289 39.000 0.315 0.000 1.237 131 F HN 0.764 nan 8.300 nan 0.000 0.468 132 A N 1.469 124.432 122.820 0.239 0.000 2.517 132 A HA 0.517 4.836 4.320 -0.000 0.000 0.296 132 A C -1.139 176.469 177.584 0.040 0.000 0.983 132 A CA -1.231 50.871 52.037 0.109 0.000 0.634 132 A CB 0.942 19.987 19.000 0.075 0.000 1.341 132 A HN 0.913 nan 8.150 nan 0.000 0.438 133 R N 0.603 121.098 120.500 -0.008 0.000 2.640 133 R HA 0.433 4.773 4.340 -0.000 0.000 0.270 133 R C 0.943 177.233 176.300 -0.016 0.000 1.024 133 R CA 1.074 57.155 56.100 -0.031 0.000 1.085 133 R CB 0.225 30.483 30.300 -0.069 0.000 0.963 133 R HN 2.619 nan 8.270 nan 0.000 0.426 134 G N 2.676 111.464 108.800 -0.019 0.000 2.217 134 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.246 134 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.246 134 G C 0.112 174.990 174.900 -0.036 0.000 0.990 134 G CA 0.152 45.239 45.100 -0.022 0.000 0.627 134 G HN 0.592 nan 8.290 nan 0.000 0.522 135 I N 1.944 122.493 120.570 -0.034 0.000 2.330 135 I HA 0.255 4.425 4.170 -0.000 0.000 0.286 135 I C 0.956 177.047 176.117 -0.043 0.000 1.025 135 I CA -0.944 60.316 61.300 -0.067 0.000 1.197 135 I CB 1.188 39.135 38.000 -0.088 0.000 1.358 135 I HN -0.060 nan 8.210 nan 0.000 0.467 136 N N 5.102 123.767 118.700 -0.059 0.000 2.188 136 N HA 0.016 4.756 4.740 -0.000 0.000 0.184 136 N C 0.298 175.789 175.510 -0.031 0.000 1.018 136 N CA 1.343 54.371 53.050 -0.037 0.000 0.858 136 N CB 0.560 39.020 38.487 -0.044 0.000 0.989 136 N HN 0.523 nan 8.380 nan 0.000 0.426 137 I N 1.330 121.844 120.570 -0.094 0.000 2.569 137 I HA 0.076 4.245 4.170 -0.000 0.000 0.290 137 I C -0.225 175.716 176.117 -0.294 0.000 1.088 137 I CA -0.931 60.290 61.300 -0.132 0.000 1.047 137 I CB 1.444 39.340 38.000 -0.173 0.000 1.237 137 I HN 0.152 nan 8.210 nan 0.000 0.421 138 H N 6.899 125.762 119.070 -0.344 0.000 2.948 138 H HA 0.165 4.721 4.556 -0.001 0.000 0.351 138 H C -1.392 173.527 175.328 -0.681 0.000 1.079 138 H CA -0.128 55.526 56.048 -0.658 0.000 1.407 138 H CB 0.481 29.500 29.762 -1.238 0.000 1.373 138 H HN 0.484 nan 8.280 nan 0.000 0.605 139 L N 3.598 124.420 121.223 -0.669 0.000 2.289 139 L HA 0.207 4.547 4.340 -0.000 0.000 0.285 139 L C 0.273 176.944 176.870 -0.332 0.000 1.049 139 L CA -0.671 53.793 54.840 -0.625 0.000 0.804 139 L CB 0.936 42.463 42.059 -0.887 0.000 1.195 139 L HN 0.573 nan 8.230 nan 0.000 0.428 140 H N 1.491 120.590 119.070 0.049 0.000 2.467 140 H HA 0.498 5.054 4.556 -0.001 0.000 0.326 140 H C -0.270 175.343 175.328 0.476 0.000 1.094 140 H CA -0.136 56.088 56.048 0.294 0.000 1.253 140 H CB 2.139 32.139 29.762 0.397 0.000 1.439 140 H HN 0.513 nan 8.280 nan 0.000 0.479 141 T N 2.202 117.115 114.554 0.598 0.000 2.787 141 T HA 0.531 4.881 4.350 -0.000 0.000 0.297 141 T C -0.874 174.109 174.700 0.472 0.000 1.221 141 T CA -0.764 61.617 62.100 0.469 0.000 1.006 141 T CB 1.817 70.852 68.868 0.277 0.000 1.328 141 T HN 0.597 nan 8.240 nan 0.000 0.509 142 R N 1.121 121.869 120.500 0.412 0.000 2.686 142 R HA 0.620 4.960 4.340 -0.000 0.000 0.283 142 R C -1.288 174.926 176.300 -0.144 0.000 0.978 142 R CA -0.813 55.387 56.100 0.166 0.000 0.897 142 R CB 2.069 32.472 30.300 0.172 0.000 1.192 142 R HN 0.527 nan 8.270 nan 0.000 0.457 143 L N 3.348 124.280 121.223 -0.484 0.000 2.287 143 L HA 0.488 4.828 4.340 -0.000 0.000 0.287 143 L C -1.405 174.954 176.870 -0.850 0.000 1.022 143 L CA -0.506 53.778 54.840 -0.927 0.000 0.814 143 L CB 0.557 41.975 42.059 -1.069 0.000 1.217 143 L HN 0.568 nan 8.230 nan 0.000 0.420 144 Y N 3.587 123.552 120.300 -0.560 0.000 2.568 144 Y HA 0.553 5.103 4.550 -0.001 0.000 0.327 144 Y C -0.579 174.938 175.900 -0.639 0.000 1.163 144 Y CA -0.331 57.517 58.100 -0.420 0.000 1.219 144 Y CB 1.597 39.988 38.460 -0.115 0.000 1.308 144 Y HN 0.360 nan 8.280 nan 0.000 0.503 145 F N 0.535 120.494 119.950 0.015 0.000 2.469 145 F HA 0.223 4.749 4.527 -0.000 0.000 0.332 145 F C 0.930 176.749 175.800 0.033 0.000 1.103 145 F CA -1.245 56.673 58.000 -0.136 0.000 0.979 145 F CB 1.068 39.816 39.000 -0.420 0.000 1.137 145 F HN 0.548 nan 8.300 nan 0.000 0.463 146 D N 0.063 120.628 120.400 0.276 0.000 2.310 146 D HA -0.179 4.461 4.640 -0.000 0.000 0.212 146 D C 0.708 177.130 176.300 0.203 0.000 0.965 146 D CA 1.024 55.156 54.000 0.220 0.000 0.879 146 D CB -0.528 40.394 40.800 0.203 0.000 0.921 146 D HN 0.594 nan 8.370 nan 0.000 0.510 147 D N -0.172 120.380 120.400 0.253 0.000 2.336 147 D HA -0.011 4.629 4.640 -0.000 0.000 0.228 147 D C 0.272 176.645 176.300 0.122 0.000 1.120 147 D CA -0.046 54.059 54.000 0.175 0.000 0.839 147 D CB -0.131 40.782 40.800 0.189 0.000 0.932 147 D HN 0.127 nan 8.370 nan 0.000 0.509 148 E N 0.117 120.397 120.200 0.134 0.000 3.157 148 E HA 0.308 4.658 4.350 -0.000 0.000 0.203 148 E C 1.061 177.713 176.600 0.087 0.000 0.982 148 E CA -0.261 56.200 56.400 0.102 0.000 1.217 148 E CB 0.941 30.722 29.700 0.135 0.000 1.123 148 E HN 0.264 nan 8.360 nan 0.000 0.457 149 A N 0.855 123.717 122.820 0.070 0.000 1.903 149 A HA -0.313 4.007 4.320 -0.000 0.000 0.219 149 A C 2.140 179.740 177.584 0.025 0.000 1.191 149 A CA 1.676 53.738 52.037 0.043 0.000 0.638 149 A CB -0.264 18.758 19.000 0.037 0.000 0.823 149 A HN 0.264 nan 8.150 nan 0.000 0.451 150 Q N -0.927 118.889 119.800 0.027 0.000 2.014 150 Q HA -0.177 4.163 4.340 -0.000 0.000 0.207 150 Q C 2.521 178.531 176.000 0.016 0.000 0.993 150 Q CA 1.764 57.577 55.803 0.017 0.000 0.850 150 Q CB -0.438 28.309 28.738 0.015 0.000 0.916 150 Q HN 0.703 nan 8.270 nan 0.000 0.417 151 A N 1.399 124.237 122.820 0.030 0.000 1.883 151 A HA -0.257 4.062 4.320 -0.000 0.000 0.217 151 A C 1.758 179.360 177.584 0.029 0.000 1.186 151 A CA 1.846 53.908 52.037 0.041 0.000 0.624 151 A CB -0.730 18.310 19.000 0.068 0.000 0.822 151 A HN 0.346 nan 8.150 nan 0.000 0.444 152 N N 0.611 119.325 118.700 0.022 0.000 2.137 152 N HA -0.146 4.594 4.740 -0.000 0.000 0.190 152 N C 1.752 177.211 175.510 -0.084 0.000 1.017 152 N CA 1.652 54.666 53.050 -0.060 0.000 0.859 152 N CB -0.648 37.804 38.487 -0.059 0.000 1.002 152 N HN 0.504 nan 8.380 nan 0.000 0.428 153 A N 0.758 123.554 122.820 -0.040 0.000 2.019 153 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 153 A C 1.766 179.329 177.584 -0.035 0.000 1.164 153 A CA 1.277 53.291 52.037 -0.037 0.000 0.644 153 A CB -0.016 18.973 19.000 -0.018 0.000 0.805 153 A HN 0.071 nan 8.150 nan 0.000 0.449 154 K N -1.038 119.347 120.400 -0.025 0.000 2.358 154 K HA 0.126 4.446 4.320 -0.000 0.000 0.197 154 K C 0.221 176.809 176.600 -0.021 0.000 1.025 154 K CA -0.169 56.107 56.287 -0.017 0.000 1.104 154 K CB -1.097 31.401 32.500 -0.003 0.000 0.855 154 K HN 0.396 nan 8.250 nan 0.000 0.531 155 C N 4.782 124.058 119.300 -0.040 0.000 2.648 155 C HA 0.072 4.531 4.460 -0.000 0.000 0.406 155 C C -0.784 174.178 174.990 -0.046 0.000 1.406 155 C CA -1.467 57.528 59.018 -0.039 0.000 1.610 155 C CB 0.241 27.929 27.740 -0.087 0.000 2.451 155 C HN 0.287 nan 8.230 nan 0.000 0.608 156 P HA -0.098 nan 4.420 nan 0.000 0.220 156 P C 1.490 178.763 177.300 -0.046 0.000 1.148 156 P CA 1.378 64.459 63.100 -0.032 0.000 0.803 156 P CB 0.056 31.740 31.700 -0.026 0.000 0.782 157 V N -0.322 119.555 119.914 -0.062 0.000 2.331 157 V HA -0.129 3.991 4.120 -0.000 0.000 0.242 157 V C 2.537 178.610 176.094 -0.034 0.000 1.034 157 V CA 1.070 63.320 62.300 -0.083 0.000 1.027 157 V CB -1.246 30.477 31.823 -0.167 0.000 0.667 157 V HN -0.016 nan 8.190 nan 0.000 0.457 158 L N 0.837 122.009 121.223 -0.084 0.000 2.187 158 L HA -0.126 4.214 4.340 -0.000 0.000 0.213 158 L C 2.078 178.913 176.870 -0.059 0.000 1.100 158 L CA 1.735 56.499 54.840 -0.127 0.000 0.765 158 L CB -0.976 40.834 42.059 -0.415 0.000 0.904 158 L HN 0.347 nan 8.230 nan 0.000 0.437 159 N N -0.879 117.789 118.700 -0.053 0.000 2.512 159 N HA -0.065 4.675 4.740 -0.000 0.000 0.183 159 N C 1.678 177.186 175.510 -0.003 0.000 1.073 159 N CA 0.714 53.746 53.050 -0.030 0.000 0.911 159 N CB 0.060 38.528 38.487 -0.032 0.000 0.964 159 N HN 0.406 nan 8.380 nan 0.000 0.447 160 L N 0.592 121.825 121.223 0.016 0.000 2.418 160 L HA 0.140 4.480 4.340 -0.000 0.000 0.218 160 L C 0.568 177.476 176.870 0.062 0.000 1.125 160 L CA 0.238 55.102 54.840 0.041 0.000 0.835 160 L CB 0.065 42.155 42.059 0.051 0.000 0.953 160 L HN -0.009 nan 8.230 nan 0.000 0.454 161 I N 0.398 121.005 120.570 0.062 0.000 2.347 161 I HA -0.031 4.139 4.170 -0.000 0.000 0.294 161 I C 1.278 177.407 176.117 0.020 0.000 1.090 161 I CA -0.021 61.311 61.300 0.052 0.000 1.314 161 I CB 0.846 38.874 38.000 0.045 0.000 1.423 161 I HN 0.171 nan 8.210 nan 0.000 0.503 162 E N 4.159 124.371 120.200 0.019 0.000 2.068 162 E HA -0.225 4.125 4.350 -0.000 0.000 0.207 162 E C 0.287 176.887 176.600 -0.000 0.000 1.032 162 E CA 1.303 57.708 56.400 0.009 0.000 0.839 162 E CB 0.077 29.783 29.700 0.010 0.000 0.758 162 E HN 0.568 nan 8.360 nan 0.000 0.457 163 Q N 0.329 120.126 119.800 -0.005 0.000 2.296 163 Q HA 0.096 4.436 4.340 -0.000 0.000 0.257 163 Q C -1.769 174.221 176.000 -0.016 0.000 0.942 163 Q CA -1.791 54.005 55.803 -0.011 0.000 0.939 163 Q CB 1.080 29.810 28.738 -0.014 0.000 1.198 163 Q HN 0.131 nan 8.270 nan 0.000 0.429 164 P HA -0.212 nan 4.420 nan 0.000 0.217 164 P C 0.588 177.874 177.300 -0.023 0.000 1.148 164 P CA 1.331 64.418 63.100 -0.021 0.000 0.828 164 P CB 0.561 32.250 31.700 -0.018 0.000 0.783 165 Q N -0.003 119.784 119.800 -0.022 0.000 2.181 165 Q HA -0.127 4.212 4.340 -0.000 0.000 0.205 165 Q C 2.368 178.349 176.000 -0.032 0.000 0.980 165 Q CA 1.572 57.360 55.803 -0.025 0.000 0.862 165 Q CB -0.724 27.999 28.738 -0.025 0.000 0.905 165 Q HN 0.378 nan 8.270 nan 0.000 0.429 166 R N -0.041 120.437 120.500 -0.036 0.000 2.153 166 R HA 0.055 4.394 4.340 -0.000 0.000 0.218 166 R C 2.129 178.401 176.300 -0.046 0.000 1.072 166 R CA 0.770 56.840 56.100 -0.049 0.000 0.990 166 R CB -0.128 30.140 30.300 -0.055 0.000 0.889 166 R HN 0.228 nan 8.270 nan 0.000 0.452 167 R N 1.200 121.679 120.500 -0.035 0.000 2.096 167 R HA -0.123 4.216 4.340 -0.000 0.000 0.235 167 R C 1.912 178.200 176.300 -0.021 0.000 1.127 167 R CA 1.335 57.413 56.100 -0.036 0.000 0.968 167 R CB -0.170 30.098 30.300 -0.055 0.000 0.861 167 R HN 0.386 nan 8.270 nan 0.000 0.440 168 E N 0.188 120.379 120.200 -0.015 0.000 2.204 168 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 168 E C 1.983 178.601 176.600 0.030 0.000 0.990 168 E CA 1.622 58.027 56.400 0.008 0.000 0.821 168 E CB -0.203 29.497 29.700 -0.001 0.000 0.750 168 E HN 0.473 nan 8.360 nan 0.000 0.477 169 T N -0.238 114.315 114.554 -0.001 0.000 2.849 169 T HA -0.122 4.227 4.350 -0.000 0.000 0.270 169 T C 1.816 176.575 174.700 0.099 0.000 1.066 169 T CA 0.791 62.879 62.100 -0.020 0.000 1.130 169 T CB -0.220 68.585 68.868 -0.105 0.000 0.864 169 T HN 0.115 nan 8.240 nan 0.000 0.481 170 L N -0.271 121.052 121.223 0.167 0.000 2.509 170 L HA 0.393 4.733 4.340 -0.000 0.000 0.222 170 L C 0.574 177.654 176.870 0.350 0.000 1.123 170 L CA 0.093 55.141 54.840 0.347 0.000 0.856 170 L CB -0.206 42.019 42.059 0.275 0.000 0.985 170 L HN 0.292 nan 8.230 nan 0.000 0.456 171 I N 0.888 121.601 120.570 0.238 0.000 2.312 171 I HA 0.194 4.364 4.170 -0.000 0.000 0.291 171 I C 0.709 176.958 176.117 0.219 0.000 1.031 171 I CA -0.170 61.236 61.300 0.176 0.000 1.293 171 I CB 1.206 39.273 38.000 0.110 0.000 1.403 171 I HN -0.055 nan 8.210 nan 0.000 0.484 172 A N 5.429 128.333 122.820 0.141 0.000 2.440 172 A HA 0.607 4.926 4.320 -0.000 0.000 0.251 172 A C 0.389 178.137 177.584 0.275 0.000 1.089 172 A CA -0.507 51.660 52.037 0.216 0.000 0.779 172 A CB 0.146 19.129 19.000 -0.028 0.000 1.022 172 A HN 0.713 nan 8.150 nan 0.000 0.492 173 K N 2.933 123.496 120.400 0.272 0.000 2.262 173 K HA 0.421 4.741 4.320 -0.000 0.000 0.282 173 K C 0.215 176.958 176.600 0.238 0.000 1.066 173 K CA -0.521 55.903 56.287 0.229 0.000 0.901 173 K CB 0.333 32.912 32.500 0.132 0.000 1.089 173 K HN 0.912 nan 8.250 nan 0.000 0.476 174 R N 1.179 121.820 120.500 0.235 0.000 2.623 174 R HA 0.371 4.711 4.340 -0.000 0.000 0.271 174 R C 0.159 176.393 176.300 -0.110 0.000 1.043 174 R CA 0.817 56.863 56.100 -0.090 0.000 1.083 174 R CB -0.178 30.064 30.300 -0.097 0.000 0.974 174 R HN 1.017 nan 8.270 nan 0.000 0.436 175 C N 0.461 119.633 119.300 -0.213 0.000 3.251 175 C HA 0.694 5.153 4.460 -0.000 0.000 0.376 175 C C -1.143 173.761 174.990 -0.142 0.000 1.791 175 C CA -1.025 57.920 59.018 -0.121 0.000 1.163 175 C CB 1.321 29.023 27.740 -0.064 0.000 2.128 175 C HN 0.854 nan 8.230 nan 0.000 0.429 176 E N -0.556 119.593 120.200 -0.085 0.000 2.292 176 E HA 0.722 5.071 4.350 -0.000 0.000 0.272 176 E C -1.869 174.706 176.600 -0.042 0.000 0.881 176 E CA -0.412 55.947 56.400 -0.068 0.000 0.754 176 E CB 2.214 31.883 29.700 -0.051 0.000 1.201 176 E HN 0.689 nan 8.360 nan 0.000 0.425 177 V N 5.090 124.986 119.914 -0.029 0.000 2.380 177 V HA 0.263 4.383 4.120 -0.000 0.000 0.286 177 V C -1.004 175.090 176.094 0.002 0.000 1.015 177 V CA -0.634 61.660 62.300 -0.011 0.000 0.834 177 V CB 1.486 33.304 31.823 -0.009 0.000 1.009 177 V HN 0.968 nan 8.190 nan 0.000 0.428 178 D N 3.920 124.320 120.400 0.000 0.000 2.746 178 D HA -0.179 4.461 4.640 -0.000 0.000 0.241 178 D C 1.194 177.494 176.300 0.000 0.000 1.140 178 D CA 1.084 55.086 54.000 0.004 0.000 0.707 178 D CB -1.008 39.800 40.800 0.014 0.000 1.034 178 D HN 1.353 nan 8.370 nan 0.000 0.423 179 G N 0.066 108.862 108.800 -0.007 0.000 2.296 179 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.282 179 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.282 179 G C 0.269 175.162 174.900 -0.012 0.000 1.014 179 G CA 1.279 46.372 45.100 -0.012 0.000 0.812 179 G HN 0.741 nan 8.290 nan 0.000 0.508 180 K N 0.243 120.637 120.400 -0.010 0.000 2.259 180 K HA 0.674 4.994 4.320 -0.000 0.000 0.252 180 K C 0.390 176.972 176.600 -0.029 0.000 0.936 180 K CA -0.368 55.917 56.287 -0.004 0.000 0.810 180 K CB 1.025 33.539 32.500 0.024 0.000 1.143 180 K HN 0.014 nan 8.250 nan 0.000 0.427 181 T N 2.253 116.785 114.554 -0.036 0.000 2.853 181 T HA 0.498 4.848 4.350 -0.000 0.000 0.298 181 T C -0.252 174.385 174.700 -0.105 0.000 0.978 181 T CA -0.047 61.989 62.100 -0.106 0.000 1.152 181 T CB 0.579 69.385 68.868 -0.103 0.000 0.914 181 T HN 0.658 nan 8.240 nan 0.000 0.539 182 A N 3.027 125.721 122.820 -0.210 0.000 2.515 182 A HA 0.798 5.117 4.320 -0.000 0.000 0.296 182 A C -1.731 175.670 177.584 -0.304 0.000 1.094 182 A CA -0.942 51.012 52.037 -0.137 0.000 0.718 182 A CB 1.366 20.325 19.000 -0.070 0.000 1.307 182 A HN 0.770 nan 8.150 nan 0.000 0.408 183 Y N -0.116 120.231 120.300 0.079 0.000 2.386 183 Y HA 0.595 5.144 4.550 -0.000 0.000 0.334 183 Y C 0.174 176.106 175.900 0.055 0.000 1.002 183 Y CA -0.432 57.735 58.100 0.112 0.000 1.068 183 Y CB 2.104 40.697 38.460 0.222 0.000 1.203 183 Y HN 0.798 nan 8.280 nan 0.000 0.443 184 R N 3.352 123.969 120.500 0.196 0.000 2.294 184 R HA 0.533 4.872 4.340 -0.000 0.000 0.319 184 R C -1.956 174.474 176.300 0.216 0.000 0.984 184 R CA -0.455 55.703 56.100 0.097 0.000 0.861 184 R CB 0.557 30.875 30.300 0.031 0.000 1.104 184 R HN 0.643 nan 8.270 nan 0.000 0.451 185 F N 4.722 124.664 119.950 -0.013 0.000 2.646 185 F HA 0.343 4.869 4.527 -0.001 0.000 0.364 185 F C -1.211 174.677 175.800 0.147 0.000 1.137 185 F CA -0.971 57.087 58.000 0.096 0.000 1.085 185 F CB 0.921 40.026 39.000 0.175 0.000 1.331 185 F HN 0.538 nan 8.300 nan 0.000 0.472 186 D N 5.920 126.224 120.400 -0.160 0.000 2.255 186 D HA 0.411 5.051 4.640 -0.000 0.000 0.249 186 D C -0.108 175.975 176.300 -0.362 0.000 1.078 186 D CA 0.284 54.224 54.000 -0.101 0.000 0.896 186 D CB 1.982 42.818 40.800 0.060 0.000 1.194 186 D HN 0.398 nan 8.370 nan 0.000 0.429 187 I N 2.333 122.825 120.570 -0.130 0.000 2.406 187 I HA 0.302 4.472 4.170 -0.000 0.000 0.290 187 I C 0.083 176.250 176.117 0.084 0.000 0.999 187 I CA -0.734 60.488 61.300 -0.130 0.000 1.124 187 I CB 1.287 39.292 38.000 0.009 0.000 1.289 187 I HN -0.010 nan 8.210 nan 0.000 0.441 188 R N 6.554 127.072 120.500 0.030 0.000 2.310 188 R HA 0.461 4.801 4.340 -0.000 0.000 0.324 188 R C 0.543 176.937 176.300 0.157 0.000 0.955 188 R CA -0.566 55.597 56.100 0.104 0.000 0.830 188 R CB 1.941 32.245 30.300 0.008 0.000 1.154 188 R HN 0.661 nan 8.270 nan 0.000 0.458 189 I N 0.760 121.456 120.570 0.211 0.000 2.439 189 I HA -0.174 3.996 4.170 -0.000 0.000 0.251 189 I C 0.973 177.206 176.117 0.195 0.000 1.139 189 I CA 1.329 62.787 61.300 0.264 0.000 1.438 189 I CB 0.136 38.194 38.000 0.097 0.000 1.085 189 I HN 0.502 nan 8.210 nan 0.000 0.427 190 Q N -0.160 119.703 119.800 0.104 0.000 2.340 190 Q HA 0.473 4.813 4.340 -0.000 0.000 0.276 190 Q C -0.349 175.664 176.000 0.021 0.000 1.048 190 Q CA 0.108 55.945 55.803 0.057 0.000 0.832 190 Q CB 2.226 30.983 28.738 0.031 0.000 1.373 190 Q HN 0.283 nan 8.270 nan 0.000 0.409 191 G N 2.390 111.193 108.800 0.006 0.000 2.484 191 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.225 191 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.225 191 G C -0.764 174.118 174.900 -0.030 0.000 1.250 191 G CA -0.099 44.991 45.100 -0.017 0.000 0.926 191 G HN 0.750 nan 8.290 nan 0.000 0.581 192 E N 1.507 121.680 120.200 -0.045 0.000 2.417 192 E HA 0.387 4.737 4.350 -0.000 0.000 0.261 192 E C 1.408 177.966 176.600 -0.071 0.000 1.000 192 E CA 1.127 57.493 56.400 -0.057 0.000 0.919 192 E CB -0.334 29.327 29.700 -0.066 0.000 0.955 192 E HN 2.368 nan 8.360 nan 0.000 0.455 193 G N 3.912 112.671 108.800 -0.070 0.000 2.168 193 G HA2 -0.378 3.581 3.960 -0.000 0.000 0.257 193 G HA3 -0.378 3.581 3.960 -0.000 0.000 0.257 193 G C 0.155 174.999 174.900 -0.092 0.000 0.997 193 G CA 0.535 45.586 45.100 -0.083 0.000 0.708 193 G HN 0.710 nan 8.290 nan 0.000 0.520 194 E N 1.011 121.168 120.200 -0.073 0.000 2.608 194 E HA 0.207 4.557 4.350 -0.000 0.000 0.259 194 E C 0.724 177.223 176.600 -0.169 0.000 0.951 194 E CA 0.685 57.044 56.400 -0.068 0.000 0.945 194 E CB 0.220 29.906 29.700 -0.023 0.000 0.916 194 E HN 0.283 nan 8.360 nan 0.000 0.477 195 T N 3.272 117.656 114.554 -0.282 0.000 2.919 195 T HA 0.118 4.468 4.350 -0.000 0.000 0.302 195 T C -0.130 174.077 174.700 -0.822 0.000 1.031 195 T CA -0.757 61.020 62.100 -0.538 0.000 1.127 195 T CB 0.994 69.451 68.868 -0.685 0.000 0.952 195 T HN 0.259 nan 8.240 nan 0.000 0.540 196 V N 3.816 123.355 119.914 -0.625 0.000 2.572 196 V HA 0.268 4.388 4.120 -0.000 0.000 0.291 196 V C -0.325 175.223 176.094 -0.910 0.000 1.039 196 V CA 0.032 61.972 62.300 -0.600 0.000 1.055 196 V CB -0.360 31.198 31.823 -0.442 0.000 0.969 196 V HN 0.625 nan 8.190 nan 0.000 0.482 197 F N 4.055 123.786 119.950 -0.365 0.000 2.532 197 F HA 0.725 5.252 4.527 -0.000 0.000 0.321 197 F C -0.205 175.404 175.800 -0.318 0.000 1.089 197 F CA -0.873 56.945 58.000 -0.303 0.000 0.926 197 F CB 1.511 40.424 39.000 -0.144 0.000 1.168 197 F HN 0.246 nan 8.300 nan 0.000 0.459 198 F N 0.465 120.627 119.950 0.353 0.000 2.557 198 F HA 0.500 5.027 4.527 -0.001 0.000 0.336 198 F C -0.218 175.714 175.800 0.220 0.000 1.058 198 F CA -0.997 57.176 58.000 0.289 0.000 0.988 198 F CB 1.214 40.454 39.000 0.400 0.000 1.275 198 F HN 0.263 nan 8.300 nan 0.000 0.488 199 D N 0.375 121.015 120.400 0.399 0.000 2.646 199 D HA 0.599 5.239 4.640 -0.000 0.000 0.245 199 D C -1.227 175.188 176.300 0.191 0.000 1.099 199 D CA -0.117 53.961 54.000 0.130 0.000 0.849 199 D CB 1.497 42.349 40.800 0.085 0.000 1.448 199 D HN 0.275 nan 8.370 nan 0.000 0.489 200 F N 0.000 119.978 119.950 0.046 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 200 F CB 0.000 38.945 39.000 -0.092 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574