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 3pcl_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 0.001 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 1.072 121.643 120.570 0.002 0.000 2.472 2 I HA 0.345 4.515 4.170 -0.001 0.000 0.290 2 I C 0.196 176.314 176.117 0.002 0.000 1.016 2 I CA -0.223 61.078 61.300 0.002 0.000 1.348 2 I CB 0.855 38.856 38.000 0.002 0.000 1.417 2 I HN 0.306 nan 8.210 nan 0.000 0.521 3 E N 5.087 125.287 120.200 0.001 0.000 2.234 3 E HA 0.471 4.821 4.350 -0.001 0.000 0.266 3 E C -0.671 175.930 176.600 0.001 0.000 0.877 3 E CA -0.859 55.541 56.400 0.001 0.000 0.758 3 E CB 2.746 32.446 29.700 0.000 0.000 1.170 3 E HN 0.198 nan 8.360 nan 0.000 0.415 4 L N 1.140 122.364 121.223 0.001 0.000 2.770 4 L HA 0.400 4.739 4.340 -0.001 0.000 0.229 4 L C 0.496 177.366 176.870 -0.000 0.000 1.173 4 L CA -0.684 54.157 54.840 0.001 0.000 0.871 4 L CB 0.040 42.100 42.059 0.001 0.000 1.682 4 L HN 0.466 nan 8.230 nan 0.000 0.523 5 L N 2.554 123.777 121.223 -0.000 0.000 2.416 5 L HA 0.220 4.559 4.340 -0.001 0.000 0.272 5 L C -1.739 175.131 176.870 -0.001 0.000 1.161 5 L CA -1.532 53.308 54.840 -0.001 0.000 0.845 5 L CB 0.350 42.408 42.059 -0.001 0.000 1.119 5 L HN 0.505 nan 8.230 nan 0.000 0.464 6 P HA 0.071 nan 4.420 nan 0.000 0.275 6 P C -0.738 176.563 177.300 0.000 0.000 1.228 6 P CA -0.481 62.619 63.100 -0.001 0.000 0.786 6 P CB 0.931 32.630 31.700 -0.002 0.000 0.927 7 E N 1.042 121.243 120.200 0.002 0.000 2.383 7 E HA 0.094 4.444 4.350 -0.001 0.000 0.264 7 E C -0.436 176.167 176.600 0.005 0.000 1.050 7 E CA -0.394 56.009 56.400 0.004 0.000 0.896 7 E CB 0.454 30.159 29.700 0.008 0.000 0.982 7 E HN 0.346 nan 8.360 nan 0.000 0.424 8 T N 5.875 120.433 114.554 0.006 0.000 2.871 8 T HA 0.104 4.454 4.350 -0.001 0.000 0.296 8 T C -2.214 172.493 174.700 0.011 0.000 0.998 8 T CA -0.853 61.251 62.100 0.006 0.000 1.162 8 T CB 0.379 69.249 68.868 0.004 0.000 0.947 8 T HN 0.394 nan 8.240 nan 0.000 0.536 9 P HA 0.227 nan 4.420 nan 0.000 0.271 9 P C -0.149 177.163 177.300 0.019 0.000 1.216 9 P CA -0.432 62.674 63.100 0.009 0.000 0.776 9 P CB 0.580 32.281 31.700 0.002 0.000 0.881 10 S N 2.460 118.178 115.700 0.029 0.000 2.614 10 S HA 0.266 4.735 4.470 -0.001 0.000 0.265 10 S C -0.507 174.114 174.600 0.035 0.000 1.303 10 S CA -0.294 57.939 58.200 0.055 0.000 1.000 10 S CB 0.042 63.294 63.200 0.087 0.000 0.935 10 S HN 0.343 nan 8.310 nan 0.000 0.551 11 Q N 0.892 120.720 119.800 0.045 0.000 2.462 11 Q HA 0.270 4.609 4.340 -0.001 0.000 0.285 11 Q C -0.541 175.487 176.000 0.046 0.000 1.035 11 Q CA -0.663 55.156 55.803 0.027 0.000 0.799 11 Q CB 1.474 30.219 28.738 0.012 0.000 1.452 11 Q HN 0.815 nan 8.270 nan 0.000 0.404 12 T N 0.103 114.674 114.554 0.028 0.000 2.908 12 T HA 0.110 4.459 4.350 -0.001 0.000 0.325 12 T C 1.226 175.945 174.700 0.032 0.000 1.092 12 T CA 0.884 63.006 62.100 0.037 0.000 1.125 12 T CB 0.476 69.347 68.868 0.004 0.000 1.016 12 T HN 0.639 nan 8.240 nan 0.000 0.550 13 A N 3.259 126.112 122.820 0.054 0.000 2.014 13 A HA 0.460 4.779 4.320 -0.001 0.000 0.218 13 A C 1.447 178.990 177.584 -0.067 0.000 1.163 13 A CA 1.133 53.159 52.037 -0.018 0.000 0.652 13 A CB -1.355 17.645 19.000 -0.001 0.000 0.808 13 A HN 2.007 nan 8.150 nan 0.000 0.449 14 G N -1.659 107.107 108.800 -0.057 0.000 2.746 14 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.685 14 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.685 14 G C -1.296 173.498 174.900 -0.176 0.000 1.350 14 G CA -0.193 44.844 45.100 -0.106 0.000 0.837 14 G HN 0.187 nan 8.290 nan 0.000 0.564 15 P HA -0.040 nan 4.420 nan 0.000 0.221 15 P C 0.685 177.723 177.300 -0.437 0.000 1.150 15 P CA 1.557 64.379 63.100 -0.464 0.000 0.800 15 P CB -0.020 31.255 31.700 -0.709 0.000 0.787 16 Y N -0.926 119.385 120.300 0.018 0.000 2.683 16 Y HA 0.178 4.728 4.550 -0.001 0.000 0.297 16 Y C 2.169 178.056 175.900 -0.021 0.000 1.147 16 Y CA -0.881 57.249 58.100 0.050 0.000 1.274 16 Y CB -1.149 37.320 38.460 0.015 0.000 1.143 16 Y HN -0.229 nan 8.280 nan 0.000 0.527 17 V N 0.328 120.179 119.914 -0.105 0.000 2.380 17 V HA -0.373 3.746 4.120 -0.001 0.000 0.251 17 V C 1.863 177.782 176.094 -0.292 0.000 1.063 17 V CA 2.430 64.553 62.300 -0.295 0.000 1.055 17 V CB -0.218 31.323 31.823 -0.471 0.000 0.657 17 V HN 0.585 nan 8.190 nan 0.000 0.455 18 H N 0.825 119.913 119.070 0.030 0.000 2.390 18 H HA -0.176 4.380 4.556 -0.001 0.000 0.298 18 H C 2.230 177.563 175.328 0.008 0.000 1.106 18 H CA 2.302 58.385 56.048 0.058 0.000 1.297 18 H CB -0.724 29.155 29.762 0.195 0.000 1.375 18 H HN 0.660 nan 8.280 nan 0.000 0.509 19 I N -1.340 119.314 120.570 0.141 0.000 2.335 19 I HA -0.123 4.046 4.170 -0.001 0.000 0.251 19 I C 2.244 178.357 176.117 -0.007 0.000 1.129 19 I CA 2.015 63.351 61.300 0.061 0.000 1.402 19 I CB -0.474 37.558 38.000 0.053 0.000 1.069 19 I HN 0.266 nan 8.210 nan 0.000 0.424 20 G N 1.442 110.209 108.800 -0.056 0.000 2.576 20 G HA2 0.224 4.184 3.960 -0.001 0.000 0.210 20 G HA3 0.224 4.184 3.960 -0.001 0.000 0.210 20 G C 1.462 176.292 174.900 -0.116 0.000 1.143 20 G CA 0.166 45.209 45.100 -0.096 0.000 0.819 20 G HN 0.426 nan 8.290 nan 0.000 0.534 21 L N -0.326 120.790 121.223 -0.179 0.000 2.966 21 L HA 0.560 4.899 4.340 -0.001 0.000 0.262 21 L C 0.786 177.714 176.870 0.097 0.000 1.165 21 L CA 0.156 54.919 54.840 -0.130 0.000 0.978 21 L CB 0.969 42.675 42.059 -0.589 0.000 1.337 21 L HN 0.182 nan 8.230 nan 0.000 0.563 22 A N -0.233 122.612 122.820 0.042 0.000 3.464 22 A HA 0.390 4.709 4.320 -0.001 0.000 0.243 22 A C 0.543 178.075 177.584 -0.086 0.000 1.100 22 A CA -0.343 51.672 52.037 -0.035 0.000 0.957 22 A CB -0.043 19.157 19.000 0.334 0.000 1.340 22 A HN 0.071 nan 8.150 nan 0.000 0.645 23 L N 0.376 121.523 121.223 -0.126 0.000 1.991 23 L HA -0.270 4.070 4.340 -0.001 0.000 0.221 23 L C 2.402 179.205 176.870 -0.110 0.000 1.079 23 L CA 2.708 57.495 54.840 -0.090 0.000 0.778 23 L CB -0.704 41.305 42.059 -0.082 0.000 0.893 23 L HN 0.788 nan 8.230 nan 0.000 0.437 24 E N -0.923 119.147 120.200 -0.217 0.000 2.048 24 E HA -0.326 4.023 4.350 -0.001 0.000 0.202 24 E C 2.220 178.739 176.600 -0.136 0.000 1.021 24 E CA 1.671 57.956 56.400 -0.192 0.000 0.825 24 E CB -0.271 29.248 29.700 -0.301 0.000 0.756 24 E HN 0.480 nan 8.360 nan 0.000 0.454 25 A N 0.855 123.567 122.820 -0.181 0.000 1.892 25 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 25 A C 2.410 179.967 177.584 -0.045 0.000 1.188 25 A CA 2.357 54.273 52.037 -0.202 0.000 0.631 25 A CB -1.103 17.730 19.000 -0.278 0.000 0.822 25 A HN 0.435 nan 8.150 nan 0.000 0.447 26 A N -1.901 120.960 122.820 0.068 0.000 2.024 26 A HA 0.278 4.598 4.320 -0.001 0.000 0.220 26 A C 2.037 179.686 177.584 0.108 0.000 1.164 26 A CA 1.820 53.960 52.037 0.170 0.000 0.643 26 A CB -1.085 18.010 19.000 0.158 0.000 0.806 26 A HN 2.188 nan 8.150 nan 0.000 0.451 27 G N -1.420 107.405 108.800 0.043 0.000 2.164 27 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.212 27 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.212 27 G C -0.410 174.493 174.900 0.005 0.000 1.031 27 G CA 0.076 45.189 45.100 0.022 0.000 0.730 27 G HN 0.495 nan 8.290 nan 0.000 0.501 28 N N 0.574 119.269 118.700 -0.007 0.000 2.432 28 N HA 0.675 5.414 4.740 -0.001 0.000 0.292 28 N C -2.311 173.181 175.510 -0.029 0.000 1.193 28 N CA -1.529 51.512 53.050 -0.015 0.000 0.878 28 N CB 1.831 40.311 38.487 -0.010 0.000 1.252 28 N HN 0.118 nan 8.380 nan 0.000 0.520 29 P HA 0.089 nan 4.420 nan 0.000 0.271 29 P C -0.304 176.975 177.300 -0.034 0.000 1.218 29 P CA -0.033 63.051 63.100 -0.027 0.000 0.780 29 P CB 0.303 31.992 31.700 -0.018 0.000 0.901 30 T N 0.448 114.980 114.554 -0.038 0.000 2.923 30 T HA 0.581 4.931 4.350 -0.001 0.000 0.281 30 T C 0.486 175.175 174.700 -0.019 0.000 0.995 30 T CA -0.853 61.223 62.100 -0.041 0.000 0.985 30 T CB 1.294 70.126 68.868 -0.061 0.000 1.114 30 T HN 0.269 nan 8.240 nan 0.000 0.548 31 R N -0.144 120.351 120.500 -0.008 0.000 2.602 31 R HA 0.386 4.725 4.340 -0.001 0.000 0.237 31 R C 1.014 177.325 176.300 0.017 0.000 1.219 31 R CA -0.802 55.301 56.100 0.006 0.000 1.121 31 R CB 0.217 30.523 30.300 0.010 0.000 1.408 31 R HN 0.605 nan 8.270 nan 0.000 0.559 32 D N 0.908 121.323 120.400 0.024 0.000 2.103 32 D HA -0.154 4.486 4.640 -0.001 0.000 0.190 32 D C -0.031 176.299 176.300 0.050 0.000 0.997 32 D CA 1.738 55.758 54.000 0.033 0.000 0.833 32 D CB 0.171 40.991 40.800 0.033 0.000 0.961 32 D HN 0.350 nan 8.370 nan 0.000 0.447 33 Q N 0.354 120.191 119.800 0.062 0.000 2.316 33 Q HA 0.404 4.744 4.340 -0.001 0.000 0.264 33 Q C -0.572 175.489 176.000 0.102 0.000 0.987 33 Q CA -0.522 55.339 55.803 0.097 0.000 0.852 33 Q CB 2.383 31.190 28.738 0.114 0.000 1.287 33 Q HN 0.008 nan 8.270 nan 0.000 0.448 34 E N 2.279 122.563 120.200 0.140 0.000 2.331 34 E HA 0.394 4.743 4.350 -0.001 0.000 0.275 34 E C -0.847 175.907 176.600 0.256 0.000 0.895 34 E CA -0.669 55.822 56.400 0.151 0.000 0.753 34 E CB 2.357 32.114 29.700 0.094 0.000 1.216 34 E HN 0.546 nan 8.360 nan 0.000 0.434 35 I N 2.355 123.077 120.570 0.253 0.000 2.322 35 I HA 0.239 4.409 4.170 -0.001 0.000 0.292 35 I C 0.292 176.690 176.117 0.469 0.000 1.060 35 I CA -0.168 61.301 61.300 0.281 0.000 1.309 35 I CB 0.638 38.714 38.000 0.127 0.000 1.415 35 I HN 0.280 nan 8.210 nan 0.000 0.492 36 W N 6.101 127.468 121.300 0.112 0.000 3.686 36 W HA 0.184 4.843 4.660 -0.001 0.000 0.353 36 W C 0.488 177.034 176.519 0.045 0.000 1.210 36 W CA -0.548 56.843 57.345 0.076 0.000 0.925 36 W CB 1.294 30.812 29.460 0.097 0.000 1.801 36 W HN 0.527 nan 8.180 nan 0.000 0.624 37 N N 1.637 119.844 118.700 -0.822 0.000 2.370 37 N HA -0.015 4.725 4.740 -0.001 0.000 0.198 37 N C -0.141 175.311 175.510 -0.097 0.000 1.156 37 N CA 0.121 52.835 53.050 -0.560 0.000 0.839 37 N CB -0.154 37.876 38.487 -0.761 0.000 0.989 37 N HN 0.244 nan 8.380 nan 0.000 0.468 38 R N 0.618 121.143 120.500 0.041 0.000 2.287 38 R HA 0.271 4.611 4.340 -0.001 0.000 0.316 38 R C 0.002 176.328 176.300 0.043 0.000 1.050 38 R CA -0.460 55.715 56.100 0.125 0.000 0.983 38 R CB 0.327 30.709 30.300 0.136 0.000 1.140 38 R HN -0.047 nan 8.270 nan 0.000 0.528 39 L N 2.542 123.763 121.223 -0.004 0.000 2.179 39 L HA 0.234 4.574 4.340 -0.001 0.000 0.208 39 L C 0.729 177.503 176.870 -0.160 0.000 1.096 39 L CA 1.232 55.977 54.840 -0.158 0.000 0.779 39 L CB -0.019 41.924 42.059 -0.193 0.000 0.922 39 L HN 0.605 nan 8.230 nan 0.000 0.443 40 A N -0.712 122.149 122.820 0.068 0.000 2.343 40 A HA 0.550 4.870 4.320 -0.001 0.000 0.316 40 A C -0.345 177.310 177.584 0.118 0.000 1.104 40 A CA -0.654 51.479 52.037 0.159 0.000 0.768 40 A CB 0.713 19.783 19.000 0.116 0.000 1.213 40 A HN 0.024 nan 8.150 nan 0.000 0.456 41 K N 3.006 123.482 120.400 0.127 0.000 2.205 41 K HA 0.295 4.614 4.320 -0.001 0.000 0.279 41 K C -1.839 174.896 176.600 0.226 0.000 1.027 41 K CA -1.765 54.599 56.287 0.128 0.000 0.932 41 K CB 1.109 33.661 32.500 0.087 0.000 1.032 41 K HN 0.306 nan 8.250 nan 0.000 0.466 42 P HA -0.282 nan 4.420 nan 0.000 0.222 42 P C 0.272 177.646 177.300 0.123 0.000 1.155 42 P CA 1.584 64.772 63.100 0.147 0.000 0.890 42 P CB 0.054 31.780 31.700 0.043 0.000 0.790 43 D N -1.581 118.887 120.400 0.113 0.000 2.519 43 D HA 0.121 4.761 4.640 -0.001 0.000 0.238 43 D C -0.029 176.349 176.300 0.130 0.000 1.192 43 D CA -0.214 53.833 54.000 0.078 0.000 0.835 43 D CB -0.351 40.474 40.800 0.042 0.000 0.975 43 D HN 0.039 nan 8.370 nan 0.000 0.490 44 A N 2.101 125.084 122.820 0.271 0.000 2.289 44 A HA 0.462 4.781 4.320 -0.001 0.000 0.298 44 A C -2.253 175.469 177.584 0.230 0.000 1.208 44 A CA -1.421 50.730 52.037 0.189 0.000 0.845 44 A CB 0.588 19.643 19.000 0.092 0.000 1.125 44 A HN 0.096 nan 8.150 nan 0.000 0.517 45 P HA 0.355 nan 4.420 nan 0.000 0.266 45 P C 0.512 177.782 177.300 -0.050 0.000 1.195 45 P CA 1.317 64.421 63.100 0.008 0.000 0.768 45 P CB 0.678 32.345 31.700 -0.055 0.000 0.838 46 G N 1.344 110.132 108.800 -0.020 0.000 2.479 46 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.686 46 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.686 46 G C -1.140 173.797 174.900 0.061 0.000 1.295 46 G CA -0.764 44.293 45.100 -0.072 0.000 0.922 46 G HN 0.669 nan 8.290 nan 0.000 0.582 47 E N 0.592 120.791 120.200 -0.002 0.000 2.070 47 E HA 0.248 4.597 4.350 -0.001 0.000 0.282 47 E C 0.439 177.103 176.600 0.107 0.000 1.104 47 E CA -0.457 55.980 56.400 0.062 0.000 0.876 47 E CB -0.078 29.615 29.700 -0.011 0.000 1.055 47 E HN 0.502 nan 8.360 nan 0.000 0.401 48 H N 4.939 123.997 119.070 -0.021 0.000 2.815 48 H HA 0.216 4.772 4.556 -0.001 0.000 0.350 48 H C 0.515 175.871 175.328 0.047 0.000 1.080 48 H CA 0.198 56.260 56.048 0.023 0.000 1.433 48 H CB 0.713 30.498 29.762 0.038 0.000 1.432 48 H HN 0.516 nan 8.280 nan 0.000 0.592 49 I N 0.348 121.023 120.570 0.175 0.000 3.195 49 I HA 0.403 4.573 4.170 -0.001 0.000 0.313 49 I C -1.749 174.473 176.117 0.175 0.000 1.237 49 I CA -1.376 60.028 61.300 0.174 0.000 0.963 49 I CB 2.491 40.638 38.000 0.246 0.000 1.278 49 I HN 0.350 nan 8.210 nan 0.000 0.460 50 L N 3.980 125.293 121.223 0.150 0.000 2.319 50 L HA 0.654 4.994 4.340 -0.001 0.000 0.281 50 L C -1.626 175.302 176.870 0.097 0.000 1.005 50 L CA -0.206 54.686 54.840 0.086 0.000 0.828 50 L CB 1.433 43.529 42.059 0.063 0.000 1.227 50 L HN 0.611 nan 8.230 nan 0.000 0.415 51 L N 6.593 127.860 121.223 0.074 0.000 2.309 51 L HA 0.707 5.047 4.340 -0.001 0.000 0.282 51 L C -0.534 176.218 176.870 -0.197 0.000 1.036 51 L CA -0.802 54.097 54.840 0.099 0.000 0.806 51 L CB 1.630 43.862 42.059 0.287 0.000 1.220 51 L HN 0.624 nan 8.230 nan 0.000 0.429 52 L N 0.700 121.646 121.223 -0.461 0.000 2.568 52 L HA 1.058 5.398 4.340 -0.001 0.000 0.257 52 L C -0.727 175.544 176.870 -0.998 0.000 1.024 52 L CA -0.234 54.054 54.840 -0.920 0.000 0.854 52 L CB 1.548 43.321 42.059 -0.476 0.000 1.460 52 L HN 0.697 nan 8.230 nan 0.000 0.409 53 G N 0.750 108.807 108.800 -1.237 0.000 2.316 53 G HA2 0.406 4.366 3.960 -0.001 0.000 0.296 53 G HA3 0.406 4.366 3.960 -0.001 0.000 0.296 53 G C -2.094 172.476 174.900 -0.549 0.000 1.399 53 G CA -0.635 44.069 45.100 -0.660 0.000 0.833 53 G HN 0.843 nan 8.290 nan 0.000 0.565 54 Q N -1.471 118.228 119.800 -0.167 0.000 2.418 54 Q HA 0.776 5.116 4.340 -0.001 0.000 0.276 54 Q C -1.040 174.921 176.000 -0.065 0.000 1.081 54 Q CA -1.125 54.602 55.803 -0.126 0.000 0.864 54 Q CB 3.037 31.615 28.738 -0.267 0.000 1.384 54 Q HN 0.408 nan 8.270 nan 0.000 0.467 55 V N 1.324 121.123 119.914 -0.193 0.000 2.577 55 V HA 0.394 4.514 4.120 -0.001 0.000 0.303 55 V C -1.525 174.393 176.094 -0.294 0.000 1.042 55 V CA -0.786 61.457 62.300 -0.095 0.000 0.872 55 V CB 0.897 32.758 31.823 0.064 0.000 0.998 55 V HN 0.595 nan 8.190 nan 0.000 0.423 56 Y N 2.348 122.689 120.300 0.068 0.000 2.420 56 Y HA 0.594 5.143 4.550 -0.001 0.000 0.334 56 Y C 0.443 176.370 175.900 0.045 0.000 1.094 56 Y CA -0.972 57.160 58.100 0.053 0.000 1.126 56 Y CB 1.376 39.847 38.460 0.017 0.000 1.217 56 Y HN 0.828 nan 8.280 nan 0.000 0.462 57 D N -0.293 120.222 120.400 0.192 0.000 2.506 57 D HA 0.229 4.868 4.640 -0.001 0.000 0.272 57 D C 1.422 177.762 176.300 0.067 0.000 1.214 57 D CA -0.476 53.588 54.000 0.107 0.000 1.067 57 D CB 0.321 41.177 40.800 0.093 0.000 1.117 57 D HN 0.643 nan 8.370 nan 0.000 0.578 58 G N -0.978 107.839 108.800 0.028 0.000 2.470 58 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.220 58 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.220 58 G C 1.005 175.869 174.900 -0.060 0.000 1.121 58 G CA 0.286 45.383 45.100 -0.005 0.000 0.766 58 G HN 0.466 nan 8.290 nan 0.000 0.553 59 N N 0.335 118.965 118.700 -0.118 0.000 2.353 59 N HA 0.101 4.840 4.740 -0.001 0.000 0.185 59 N C 1.661 176.910 175.510 -0.436 0.000 1.098 59 N CA 0.875 53.748 53.050 -0.295 0.000 0.872 59 N CB 0.426 38.676 38.487 -0.395 0.000 0.970 59 N HN 0.389 nan 8.380 nan 0.000 0.467 60 G N 0.577 109.247 108.800 -0.217 0.000 2.132 60 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.234 60 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.234 60 G C -0.373 174.601 174.900 0.123 0.000 0.989 60 G CA -0.102 44.941 45.100 -0.095 0.000 0.676 60 G HN 0.536 nan 8.290 nan 0.000 0.522 61 H N -0.759 118.442 119.070 0.219 0.000 2.481 61 H HA 0.581 5.137 4.556 -0.001 0.000 0.339 61 H C 0.882 176.313 175.328 0.171 0.000 1.131 61 H CA -0.984 55.177 56.048 0.188 0.000 1.301 61 H CB 1.236 31.060 29.762 0.102 0.000 1.476 61 H HN 0.150 nan 8.280 nan 0.000 0.529 62 L N 2.627 123.979 121.223 0.216 0.000 2.453 62 L HA 0.045 4.384 4.340 -0.001 0.000 0.272 62 L C -0.347 176.543 176.870 0.034 0.000 1.182 62 L CA -0.368 54.451 54.840 -0.034 0.000 0.858 62 L CB 0.661 42.696 42.059 -0.041 0.000 1.120 62 L HN 0.395 nan 8.230 nan 0.000 0.474 63 V N 5.562 125.473 119.914 -0.004 0.000 2.320 63 V HA 0.206 4.325 4.120 -0.001 0.000 0.265 63 V C 1.087 177.242 176.094 0.102 0.000 1.048 63 V CA -0.278 62.062 62.300 0.065 0.000 0.865 63 V CB 0.778 32.640 31.823 0.066 0.000 1.043 63 V HN 0.731 nan 8.190 nan 0.000 0.474 64 R N 2.060 122.646 120.500 0.142 0.000 2.275 64 R HA 0.016 4.356 4.340 -0.001 0.000 0.199 64 R C 0.522 177.047 176.300 0.375 0.000 0.989 64 R CA 0.733 56.969 56.100 0.227 0.000 1.016 64 R CB 0.213 30.652 30.300 0.231 0.000 0.918 64 R HN 0.849 nan 8.270 nan 0.000 0.473 65 D N -0.374 120.225 120.400 0.331 0.000 2.424 65 D HA -0.006 4.633 4.640 -0.001 0.000 0.220 65 D C -0.100 176.413 176.300 0.355 0.000 1.150 65 D CA -0.350 53.921 54.000 0.450 0.000 0.831 65 D CB 0.142 41.108 40.800 0.277 0.000 0.981 65 D HN -0.109 nan 8.370 nan 0.000 0.500 66 S N -0.049 115.829 115.700 0.296 0.000 2.585 66 S HA 0.497 4.966 4.470 -0.001 0.000 0.273 66 S C -0.342 174.457 174.600 0.331 0.000 1.339 66 S CA -0.896 57.453 58.200 0.250 0.000 1.028 66 S CB 0.834 64.133 63.200 0.165 0.000 0.906 66 S HN 0.292 nan 8.310 nan 0.000 0.528 67 F N 1.021 121.045 119.950 0.124 0.000 2.547 67 F HA 0.729 5.256 4.527 -0.001 0.000 0.316 67 F C -1.688 174.196 175.800 0.139 0.000 1.121 67 F CA -1.060 57.005 58.000 0.109 0.000 0.911 67 F CB 1.045 40.065 39.000 0.033 0.000 1.179 67 F HN 0.549 nan 8.300 nan 0.000 0.443 68 L N 4.927 125.764 121.223 -0.644 0.000 2.388 68 L HA 0.567 4.906 4.340 -0.001 0.000 0.264 68 L C -1.178 175.256 176.870 -0.728 0.000 0.998 68 L CA -0.565 53.958 54.840 -0.528 0.000 0.817 68 L CB 2.464 44.137 42.059 -0.642 0.000 1.338 68 L HN 0.595 nan 8.230 nan 0.000 0.414 69 E N 1.679 121.667 120.200 -0.354 0.000 2.248 69 E HA 0.622 4.972 4.350 -0.001 0.000 0.267 69 E C -1.384 175.136 176.600 -0.133 0.000 0.877 69 E CA -0.764 55.476 56.400 -0.267 0.000 0.759 69 E CB 3.094 32.832 29.700 0.063 0.000 1.182 69 E HN 0.349 nan 8.360 nan 0.000 0.418 70 V N -0.346 119.436 119.914 -0.221 0.000 2.864 70 V HA 0.694 4.814 4.120 -0.001 0.000 0.314 70 V C -1.132 175.097 176.094 0.224 0.000 1.073 70 V CA -0.787 61.496 62.300 -0.027 0.000 0.956 70 V CB 2.222 33.957 31.823 -0.146 0.000 1.023 70 V HN 0.834 nan 8.190 nan 0.000 0.435 71 W N 5.362 126.727 121.300 0.108 0.000 3.132 71 W HA 0.672 5.332 4.660 -0.000 0.000 0.337 71 W C -1.604 175.080 176.519 0.276 0.000 1.082 71 W CA -0.418 57.071 57.345 0.240 0.000 1.242 71 W CB 2.119 31.740 29.460 0.269 0.000 1.354 71 W HN 1.054 nan 8.180 nan 0.000 0.461 72 Q N 3.749 123.458 119.800 -0.152 0.000 2.482 72 Q HA 0.767 5.107 4.340 -0.001 0.000 0.286 72 Q C -1.524 174.152 176.000 -0.540 0.000 1.007 72 Q CA -0.976 54.711 55.803 -0.195 0.000 0.801 72 Q CB 1.952 30.636 28.738 -0.091 0.000 1.455 72 Q HN 0.397 nan 8.270 nan 0.000 0.398 73 A N 1.258 123.515 122.820 -0.940 0.000 2.322 73 A HA 0.474 4.793 4.320 -0.001 0.000 0.269 73 A C -0.262 176.994 177.584 -0.547 0.000 1.094 73 A CA 0.051 51.443 52.037 -1.075 0.000 0.807 73 A CB 0.101 18.436 19.000 -1.107 0.000 1.047 73 A HN 0.880 nan 8.150 nan 0.000 0.487 74 D N 0.841 120.931 120.400 -0.515 0.000 2.249 74 D HA 0.342 4.982 4.640 -0.001 0.000 0.269 74 D C 1.298 177.248 176.300 -0.584 0.000 1.220 74 D CA 0.370 53.877 54.000 -0.821 0.000 1.016 74 D CB -0.222 40.128 40.800 -0.750 0.000 1.133 74 D HN 0.441 nan 8.370 nan 0.000 0.533 75 A N -0.763 121.723 122.820 -0.557 0.000 1.898 75 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 75 A C 1.689 179.108 177.584 -0.275 0.000 1.181 75 A CA 1.142 52.958 52.037 -0.367 0.000 0.620 75 A CB -0.779 18.035 19.000 -0.309 0.000 0.819 75 A HN 0.534 nan 8.150 nan 0.000 0.442 76 N N -0.076 118.472 118.700 -0.254 0.000 2.421 76 N HA 0.138 4.878 4.740 -0.001 0.000 0.201 76 N C 0.963 176.356 175.510 -0.195 0.000 1.198 76 N CA 0.901 53.840 53.050 -0.185 0.000 0.838 76 N CB 0.056 38.461 38.487 -0.138 0.000 1.011 76 N HN 0.636 nan 8.380 nan 0.000 0.463 77 G N 0.985 109.625 108.800 -0.266 0.000 2.198 77 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.260 77 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.260 77 G C -0.317 174.404 174.900 -0.297 0.000 1.025 77 G CA 0.104 45.030 45.100 -0.290 0.000 0.769 77 G HN 0.432 nan 8.290 nan 0.000 0.507 78 E N -0.875 119.145 120.200 -0.300 0.000 2.195 78 E HA 0.505 4.854 4.350 -0.001 0.000 0.271 78 E C -1.033 175.396 176.600 -0.285 0.000 0.923 78 E CA -1.017 55.258 56.400 -0.208 0.000 0.790 78 E CB 1.384 31.034 29.700 -0.083 0.000 1.155 78 E HN 0.224 nan 8.360 nan 0.000 0.402 79 Y N 1.602 121.852 120.300 -0.083 0.000 2.383 79 Y HA 0.072 4.621 4.550 -0.000 0.000 0.344 79 Y C 0.303 176.203 175.900 0.000 0.000 0.986 79 Y CA -0.464 57.553 58.100 -0.138 0.000 1.175 79 Y CB 0.909 39.301 38.460 -0.114 0.000 1.152 79 Y HN 0.152 nan 8.280 nan 0.000 0.511 80 Q N 3.944 123.830 119.800 0.143 0.000 2.456 80 Q HA 0.083 4.422 4.340 -0.001 0.000 0.234 80 Q C 0.273 176.451 176.000 0.297 0.000 1.061 80 Q CA -0.238 55.679 55.803 0.189 0.000 0.896 80 Q CB 0.902 29.750 28.738 0.182 0.000 1.233 80 Q HN 0.810 nan 8.270 nan 0.000 0.506 81 D N 0.645 121.265 120.400 0.367 0.000 2.271 81 D HA -0.044 4.595 4.640 -0.001 0.000 0.206 81 D C 0.296 176.774 176.300 0.295 0.000 0.967 81 D CA 0.096 54.376 54.000 0.466 0.000 0.867 81 D CB 0.193 41.250 40.800 0.428 0.000 0.960 81 D HN 0.294 nan 8.370 nan 0.000 0.509 82 A N 0.756 123.698 122.820 0.204 0.000 2.655 82 A HA 0.158 4.477 4.320 -0.001 0.000 0.297 82 A C -0.707 176.971 177.584 0.157 0.000 1.461 82 A CA -0.464 51.665 52.037 0.153 0.000 1.146 82 A CB -1.395 17.667 19.000 0.102 0.000 1.108 82 A HN 0.311 nan 8.150 nan 0.000 0.550 83 Y N 3.549 123.912 120.300 0.104 0.000 2.569 83 Y HA 0.261 4.810 4.550 -0.000 0.000 0.332 83 Y C 0.253 176.200 175.900 0.079 0.000 1.120 83 Y CA 0.813 58.978 58.100 0.107 0.000 1.416 83 Y CB 0.264 38.798 38.460 0.124 0.000 1.210 83 Y HN 0.705 nan 8.280 nan 0.000 0.528 84 N N 5.579 124.053 118.700 -0.376 0.000 2.371 84 N HA 0.138 4.877 4.740 -0.001 0.000 0.280 84 N C -0.239 175.074 175.510 -0.328 0.000 1.084 84 N CA -0.486 52.451 53.050 -0.189 0.000 0.892 84 N CB 1.367 39.814 38.487 -0.067 0.000 1.653 84 N HN 0.823 nan 8.380 nan 0.000 0.480 85 L N 1.849 122.986 121.223 -0.143 0.000 2.362 85 L HA 0.008 4.347 4.340 -0.001 0.000 0.219 85 L C 1.758 178.591 176.870 -0.061 0.000 1.134 85 L CA 0.911 55.698 54.840 -0.087 0.000 0.807 85 L CB 0.026 42.109 42.059 0.040 0.000 0.927 85 L HN 0.608 nan 8.230 nan 0.000 0.447 86 E N 0.016 120.187 120.200 -0.049 0.000 2.072 86 E HA -0.088 4.261 4.350 -0.001 0.000 0.191 86 E C 0.436 177.017 176.600 -0.031 0.000 0.985 86 E CA 0.144 56.531 56.400 -0.023 0.000 0.801 86 E CB 0.099 29.794 29.700 -0.007 0.000 0.750 86 E HN 0.444 nan 8.360 nan 0.000 0.452 87 N N 0.342 119.005 118.700 -0.062 0.000 2.236 87 N HA -0.129 4.611 4.740 -0.001 0.000 0.238 87 N C 0.361 175.860 175.510 -0.018 0.000 1.244 87 N CA 0.658 53.682 53.050 -0.044 0.000 0.848 87 N CB 0.442 38.880 38.487 -0.082 0.000 1.094 87 N HN 0.129 nan 8.380 nan 0.000 0.448 88 A N 0.721 123.562 122.820 0.035 0.000 2.021 88 A HA 0.084 4.403 4.320 -0.001 0.000 0.216 88 A C 0.325 177.989 177.584 0.134 0.000 1.163 88 A CA 0.725 52.806 52.037 0.073 0.000 0.676 88 A CB -0.119 18.930 19.000 0.082 0.000 0.818 88 A HN 0.590 nan 8.150 nan 0.000 0.453 89 F N -0.289 119.627 119.950 -0.056 0.000 2.581 89 F HA 0.559 5.085 4.527 -0.001 0.000 0.311 89 F C -1.665 174.091 175.800 -0.073 0.000 1.113 89 F CA -1.189 56.767 58.000 -0.073 0.000 0.935 89 F CB 1.450 40.392 39.000 -0.096 0.000 1.232 89 F HN -0.072 nan 8.300 nan 0.000 0.445 90 N N 3.042 121.103 118.700 -1.064 0.000 2.258 90 N HA 0.223 4.963 4.740 -0.001 0.000 0.299 90 N C -0.349 174.469 175.510 -1.153 0.000 1.047 90 N CA -0.459 52.154 53.050 -0.730 0.000 0.814 90 N CB 2.231 40.444 38.487 -0.456 0.000 1.413 90 N HN 0.596 nan 8.380 nan 0.000 0.478 91 S N 0.565 115.989 115.700 -0.461 0.000 2.522 91 S HA 0.096 4.565 4.470 -0.001 0.000 0.227 91 S C 0.147 174.821 174.600 0.124 0.000 0.986 91 S CA 0.292 58.322 58.200 -0.283 0.000 0.929 91 S CB -0.102 62.820 63.200 -0.463 0.000 0.769 91 S HN 0.495 nan 8.310 nan 0.000 0.529 92 F N 1.108 121.219 119.950 0.269 0.000 2.443 92 F HA 0.687 5.214 4.527 -0.001 0.000 0.335 92 F C 0.258 176.187 175.800 0.216 0.000 1.104 92 F CA -0.585 57.668 58.000 0.422 0.000 1.013 92 F CB 1.242 40.521 39.000 0.466 0.000 1.136 92 F HN -0.013 nan 8.300 nan 0.000 0.470 93 G N 4.934 113.231 108.800 -0.839 0.000 2.684 93 G HA2 0.670 4.630 3.960 -0.001 0.000 0.290 93 G HA3 0.670 4.630 3.960 -0.001 0.000 0.290 93 G C -1.908 172.428 174.900 -0.940 0.000 1.425 93 G CA -1.107 43.581 45.100 -0.687 0.000 0.822 93 G HN 0.646 nan 8.290 nan 0.000 0.482 94 R N -0.553 119.545 120.500 -0.669 0.000 2.698 94 R HA 0.815 5.155 4.340 -0.001 0.000 0.275 94 R C -1.300 174.413 176.300 -0.978 0.000 1.001 94 R CA -0.754 54.949 56.100 -0.661 0.000 0.896 94 R CB 2.337 32.519 30.300 -0.197 0.000 1.218 94 R HN 0.657 nan 8.270 nan 0.000 0.462 95 T N -0.391 113.617 114.554 -0.909 0.000 2.769 95 T HA 0.771 5.121 4.350 -0.001 0.000 0.306 95 T C -1.857 172.691 174.700 -0.254 0.000 1.400 95 T CA -0.345 61.250 62.100 -0.841 0.000 1.007 95 T CB 1.948 70.506 68.868 -0.517 0.000 1.392 95 T HN 0.748 nan 8.240 nan 0.000 0.500 96 A N 1.141 124.049 122.820 0.147 0.000 2.587 96 A HA 0.801 5.120 4.320 -0.001 0.000 0.293 96 A C -0.166 177.596 177.584 0.297 0.000 1.087 96 A CA -0.446 51.790 52.037 0.333 0.000 0.692 96 A CB 1.270 20.645 19.000 0.625 0.000 1.291 96 A HN 1.166 nan 8.150 nan 0.000 0.407 97 T N -0.088 114.633 114.554 0.278 0.000 2.856 97 T HA 0.530 4.879 4.350 -0.001 0.000 0.292 97 T C 0.571 175.304 174.700 0.055 0.000 0.980 97 T CA 0.305 62.535 62.100 0.216 0.000 1.091 97 T CB 0.497 69.504 68.868 0.231 0.000 0.936 97 T HN 1.556 nan 8.240 nan 0.000 0.503 98 T N 1.211 115.773 114.554 0.013 0.000 2.946 98 T HA 0.093 4.442 4.350 -0.001 0.000 0.311 98 T C 0.658 175.337 174.700 -0.034 0.000 1.063 98 T CA -0.530 61.508 62.100 -0.104 0.000 1.139 98 T CB -0.135 68.718 68.868 -0.026 0.000 0.994 98 T HN 0.435 nan 8.240 nan 0.000 0.547 99 F N 1.391 121.363 119.950 0.036 0.000 2.451 99 F HA 0.053 4.579 4.527 -0.001 0.000 0.299 99 F C 2.004 177.821 175.800 0.028 0.000 1.101 99 F CA 0.280 58.295 58.000 0.026 0.000 1.436 99 F CB -0.649 38.352 39.000 0.002 0.000 1.074 99 F HN 0.712 nan 8.300 nan 0.000 0.553 100 D N 0.215 120.706 120.400 0.153 0.000 2.458 100 D HA 0.063 4.703 4.640 -0.001 0.000 0.252 100 D C 2.215 178.558 176.300 0.072 0.000 1.221 100 D CA 0.809 54.869 54.000 0.101 0.000 0.985 100 D CB -0.899 39.945 40.800 0.073 0.000 1.050 100 D HN 0.120 nan 8.370 nan 0.000 0.411 101 A N 0.536 123.385 122.820 0.049 0.000 2.019 101 A HA 0.229 4.549 4.320 -0.001 0.000 0.219 101 A C 1.897 179.496 177.584 0.025 0.000 1.164 101 A CA 1.907 53.963 52.037 0.032 0.000 0.644 101 A CB -1.172 17.839 19.000 0.018 0.000 0.805 101 A HN 0.766 nan 8.150 nan 0.000 0.449 102 G N -0.640 108.184 108.800 0.040 0.000 2.314 102 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.292 102 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.292 102 G C -0.204 174.707 174.900 0.019 0.000 1.059 102 G CA 0.625 45.753 45.100 0.046 0.000 0.982 102 G HN 0.802 nan 8.290 nan 0.000 0.505 103 E N -0.319 119.892 120.200 0.018 0.000 2.266 103 E HA 0.629 4.978 4.350 -0.001 0.000 0.268 103 E C 0.464 177.086 176.600 0.037 0.000 0.879 103 E CA -1.419 54.953 56.400 -0.047 0.000 0.762 103 E CB 1.464 31.101 29.700 -0.105 0.000 1.199 103 E HN 0.445 nan 8.360 nan 0.000 0.422 104 W N 2.449 123.744 121.300 -0.008 0.000 2.578 104 W HA 0.703 5.363 4.660 -0.000 0.000 0.353 104 W C -0.973 175.517 176.519 -0.049 0.000 1.088 104 W CA -0.851 56.480 57.345 -0.024 0.000 1.235 104 W CB 0.931 30.370 29.460 -0.035 0.000 1.362 104 W HN 0.555 nan 8.180 nan 0.000 0.592 105 T N 0.043 114.750 114.554 0.255 0.000 2.900 105 T HA 0.690 5.039 4.350 -0.001 0.000 0.303 105 T C -1.839 172.890 174.700 0.048 0.000 1.142 105 T CA -0.763 61.347 62.100 0.018 0.000 1.007 105 T CB 2.239 71.035 68.868 -0.119 0.000 1.156 105 T HN 0.556 nan 8.240 nan 0.000 0.490 106 L N 1.533 122.693 121.223 -0.105 0.000 2.472 106 L HA 0.548 4.888 4.340 -0.001 0.000 0.260 106 L C -1.429 175.236 176.870 -0.342 0.000 0.963 106 L CA -0.477 54.264 54.840 -0.165 0.000 0.829 106 L CB 2.161 44.290 42.059 0.117 0.000 1.348 106 L HN 0.889 nan 8.230 nan 0.000 0.408 107 H N 3.228 122.329 119.070 0.052 0.000 2.638 107 H HA 0.572 5.128 4.556 -0.001 0.000 0.303 107 H C -0.541 174.824 175.328 0.061 0.000 1.034 107 H CA -0.266 55.824 56.048 0.070 0.000 1.225 107 H CB 1.720 31.523 29.762 0.070 0.000 1.394 107 H HN 0.653 nan 8.280 nan 0.000 0.477 108 T N 1.605 116.250 114.554 0.152 0.000 2.587 108 T HA 0.508 4.857 4.350 -0.001 0.000 0.282 108 T C -1.066 173.639 174.700 0.009 0.000 1.018 108 T CA -0.361 61.815 62.100 0.126 0.000 1.120 108 T CB 1.175 70.137 68.868 0.155 0.000 1.538 108 T HN 0.371 nan 8.240 nan 0.000 0.480 109 V N 0.393 120.282 119.914 -0.042 0.000 2.789 109 V HA 0.725 4.845 4.120 -0.001 0.000 0.311 109 V C -0.411 175.575 176.094 -0.181 0.000 1.073 109 V CA -1.150 61.033 62.300 -0.196 0.000 0.921 109 V CB 1.530 33.101 31.823 -0.420 0.000 1.009 109 V HN 0.959 nan 8.190 nan 0.000 0.426 110 K N 5.139 125.417 120.400 -0.204 0.000 2.472 110 K HA 0.260 4.580 4.320 -0.001 0.000 0.280 110 K C -2.153 174.240 176.600 -0.345 0.000 1.028 110 K CA -1.025 55.053 56.287 -0.348 0.000 1.045 110 K CB 0.583 32.803 32.500 -0.467 0.000 0.902 110 K HN 0.733 nan 8.250 nan 0.000 0.478 111 P HA 0.057 nan 4.420 nan 0.000 0.275 111 P C -0.153 176.955 177.300 -0.319 0.000 1.228 111 P CA -0.351 62.543 63.100 -0.342 0.000 0.786 111 P CB 1.043 32.545 31.700 -0.329 0.000 0.927 112 G N 1.437 110.041 108.800 -0.326 0.000 2.599 112 G HA2 0.368 4.328 3.960 -0.001 0.000 0.264 112 G HA3 0.368 4.328 3.960 -0.001 0.000 0.264 112 G C -0.349 174.415 174.900 -0.227 0.000 1.200 112 G CA -0.570 44.381 45.100 -0.248 0.000 0.896 112 G HN 0.370 nan 8.290 nan 0.000 0.536 113 V N -0.113 119.712 119.914 -0.147 0.000 2.732 113 V HA 0.471 4.591 4.120 -0.001 0.000 0.297 113 V C 0.624 176.670 176.094 -0.080 0.000 1.060 113 V CA -0.292 61.957 62.300 -0.086 0.000 1.038 113 V CB 1.052 32.853 31.823 -0.037 0.000 1.003 113 V HN 0.806 nan 8.190 nan 0.000 0.481 114 V N 1.635 121.535 119.914 -0.024 0.000 2.962 114 V HA 0.730 4.849 4.120 -0.001 0.000 0.313 114 V C -0.655 175.474 176.094 0.059 0.000 1.099 114 V CA -1.013 61.294 62.300 0.012 0.000 0.971 114 V CB 2.349 34.193 31.823 0.035 0.000 1.028 114 V HN 0.763 nan 8.190 nan 0.000 0.430 115 N N 2.990 121.719 118.700 0.049 0.000 2.489 115 N HA 0.372 5.112 4.740 -0.001 0.000 0.284 115 N C -0.230 175.307 175.510 0.045 0.000 1.158 115 N CA -0.441 52.634 53.050 0.042 0.000 0.965 115 N CB 0.986 39.488 38.487 0.025 0.000 1.195 115 N HN 1.016 nan 8.380 nan 0.000 0.506 116 N N -0.507 118.209 118.700 0.027 0.000 2.374 116 N HA 0.195 4.934 4.740 -0.001 0.000 0.284 116 N C 0.827 176.341 175.510 0.006 0.000 1.280 116 N CA -0.239 52.815 53.050 0.007 0.000 0.963 116 N CB -0.193 38.288 38.487 -0.010 0.000 1.141 116 N HN 0.456 nan 8.380 nan 0.000 0.565 117 A N -0.389 122.428 122.820 -0.005 0.000 1.908 117 A HA -0.024 4.296 4.320 -0.001 0.000 0.218 117 A C 2.134 179.719 177.584 0.002 0.000 1.181 117 A CA 2.479 54.515 52.037 -0.002 0.000 0.627 117 A CB -1.553 17.442 19.000 -0.008 0.000 0.818 117 A HN 0.905 nan 8.150 nan 0.000 0.445 118 A N -2.195 120.625 122.820 0.001 0.000 2.172 118 A HA 0.351 4.670 4.320 -0.001 0.000 0.216 118 A C 1.992 179.579 177.584 0.005 0.000 1.154 118 A CA 1.460 53.498 52.037 0.002 0.000 0.701 118 A CB -0.895 18.105 19.000 0.000 0.000 0.789 118 A HN 1.958 nan 8.150 nan 0.000 0.465 119 G N -2.276 106.528 108.800 0.008 0.000 2.194 119 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.236 119 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.236 119 G C 0.187 175.094 174.900 0.010 0.000 0.987 119 G CA 0.054 45.160 45.100 0.010 0.000 0.635 119 G HN 0.814 nan 8.290 nan 0.000 0.520 120 V N 2.437 122.357 119.914 0.010 0.000 2.530 120 V HA 0.413 4.533 4.120 -0.001 0.000 0.282 120 V C -1.517 174.589 176.094 0.020 0.000 1.048 120 V CA -1.277 61.030 62.300 0.012 0.000 0.997 120 V CB 1.329 33.157 31.823 0.008 0.000 0.987 120 V HN 0.112 nan 8.190 nan 0.000 0.477 121 P HA 0.252 nan 4.420 nan 0.000 0.271 121 P C -0.397 176.936 177.300 0.055 0.000 1.216 121 P CA 0.026 63.147 63.100 0.035 0.000 0.776 121 P CB 0.496 32.211 31.700 0.025 0.000 0.881 122 M N 1.610 121.263 119.600 0.088 0.000 2.598 122 M HA 0.571 5.051 4.480 -0.001 0.000 0.317 122 M C 0.442 176.861 176.300 0.198 0.000 1.201 122 M CA -0.969 54.416 55.300 0.142 0.000 0.971 122 M CB 1.738 34.435 32.600 0.161 0.000 1.657 122 M HN 0.274 nan 8.290 nan 0.000 0.470 123 A N 2.082 125.069 122.820 0.279 0.000 2.406 123 A HA 0.493 4.812 4.320 -0.001 0.000 0.243 123 A C -2.462 175.325 177.584 0.338 0.000 1.082 123 A CA -1.138 51.074 52.037 0.292 0.000 0.786 123 A CB -0.791 18.414 19.000 0.342 0.000 1.029 123 A HN 0.434 nan 8.150 nan 0.000 0.495 124 P HA 0.175 nan 4.420 nan 0.000 0.265 124 P C -0.528 176.846 177.300 0.124 0.000 1.187 124 P CA 0.916 64.050 63.100 0.056 0.000 0.766 124 P CB 0.277 31.968 31.700 -0.014 0.000 0.820 125 H N 0.695 119.708 119.070 -0.096 0.000 2.987 125 H HA 0.461 5.016 4.556 -0.001 0.000 0.316 125 H C -1.668 173.527 175.328 -0.222 0.000 1.380 125 H CA -0.885 54.924 56.048 -0.398 0.000 1.160 125 H CB 0.504 29.741 29.762 -0.875 0.000 1.865 125 H HN 0.159 nan 8.280 nan 0.000 0.521 126 I N 2.226 122.689 120.570 -0.178 0.000 2.418 126 I HA 0.191 4.360 4.170 -0.001 0.000 0.287 126 I C -0.462 175.680 176.117 0.041 0.000 1.008 126 I CA -0.851 60.401 61.300 -0.080 0.000 1.104 126 I CB 1.783 39.707 38.000 -0.127 0.000 1.264 126 I HN 0.385 nan 8.210 nan 0.000 0.438 127 N N 7.472 126.283 118.700 0.185 0.000 2.458 127 N HA 0.492 5.232 4.740 -0.001 0.000 0.270 127 N C -0.690 174.952 175.510 0.221 0.000 1.102 127 N CA -0.037 53.161 53.050 0.246 0.000 0.967 127 N CB 2.198 40.896 38.487 0.351 0.000 1.078 127 N HN 0.471 nan 8.380 nan 0.000 0.471 128 I N 0.939 121.642 120.570 0.221 0.000 2.465 128 I HA 0.180 4.350 4.170 -0.001 0.000 0.291 128 I C -0.164 176.102 176.117 0.249 0.000 1.014 128 I CA -0.507 60.892 61.300 0.164 0.000 1.093 128 I CB 1.872 39.934 38.000 0.104 0.000 1.267 128 I HN 0.228 nan 8.210 nan 0.000 0.431 129 S N 6.085 121.891 115.700 0.177 0.000 2.478 129 S HA 0.589 5.059 4.470 -0.001 0.000 0.312 129 S C -0.844 173.694 174.600 -0.104 0.000 1.094 129 S CA -0.446 57.806 58.200 0.088 0.000 1.081 129 S CB 1.556 64.897 63.200 0.235 0.000 1.007 129 S HN 0.395 nan 8.310 nan 0.000 0.475 130 L N 4.596 125.647 121.223 -0.287 0.000 2.313 130 L HA 0.771 5.111 4.340 -0.001 0.000 0.283 130 L C -1.765 174.842 176.870 -0.439 0.000 1.013 130 L CA -0.148 54.556 54.840 -0.226 0.000 0.816 130 L CB 0.387 42.377 42.059 -0.115 0.000 1.236 130 L HN 0.504 nan 8.230 nan 0.000 0.419 131 F N 4.178 124.176 119.950 0.080 0.000 2.561 131 F HA 0.960 5.487 4.527 -0.001 0.000 0.321 131 F C 0.303 176.159 175.800 0.093 0.000 1.065 131 F CA -0.092 57.977 58.000 0.114 0.000 0.934 131 F CB 2.063 41.198 39.000 0.226 0.000 1.215 131 F HN 0.774 nan 8.300 nan 0.000 0.471 132 A N 1.326 124.285 122.820 0.231 0.000 2.519 132 A HA 0.438 4.758 4.320 -0.001 0.000 0.298 132 A C -1.125 176.490 177.584 0.053 0.000 0.963 132 A CA -1.096 51.016 52.037 0.124 0.000 0.624 132 A CB 0.661 19.726 19.000 0.109 0.000 1.356 132 A HN 0.805 nan 8.150 nan 0.000 0.441 133 R N 0.172 120.682 120.500 0.017 0.000 2.583 133 R HA 0.341 4.680 4.340 -0.001 0.000 0.274 133 R C 1.369 177.665 176.300 -0.007 0.000 0.998 133 R CA 2.266 58.353 56.100 -0.021 0.000 1.081 133 R CB -0.055 30.216 30.300 -0.049 0.000 0.940 133 R HN 2.521 nan 8.270 nan 0.000 0.413 134 G N 3.750 112.540 108.800 -0.016 0.000 2.199 134 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.254 134 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.254 134 G C 0.169 175.051 174.900 -0.030 0.000 0.982 134 G CA 0.194 45.283 45.100 -0.018 0.000 0.632 134 G HN 0.581 nan 8.290 nan 0.000 0.529 135 I N 1.970 122.522 120.570 -0.030 0.000 2.388 135 I HA 0.248 4.417 4.170 -0.001 0.000 0.281 135 I C 1.041 177.134 176.117 -0.040 0.000 1.046 135 I CA -0.950 60.312 61.300 -0.063 0.000 1.187 135 I CB 1.067 39.017 38.000 -0.083 0.000 1.351 135 I HN -0.052 nan 8.210 nan 0.000 0.472 136 N N 4.966 123.635 118.700 -0.052 0.000 2.149 136 N HA -0.036 4.703 4.740 -0.001 0.000 0.188 136 N C 0.361 175.856 175.510 -0.026 0.000 1.019 136 N CA 1.435 54.466 53.050 -0.033 0.000 0.857 136 N CB 0.559 39.021 38.487 -0.041 0.000 0.997 136 N HN 0.507 nan 8.380 nan 0.000 0.426 137 I N 1.240 121.759 120.570 -0.085 0.000 2.619 137 I HA 0.074 4.244 4.170 -0.001 0.000 0.292 137 I C -0.292 175.657 176.117 -0.279 0.000 1.100 137 I CA -0.931 60.296 61.300 -0.121 0.000 1.043 137 I CB 1.538 39.434 38.000 -0.173 0.000 1.239 137 I HN 0.137 nan 8.210 nan 0.000 0.420 138 H N 6.718 125.574 119.070 -0.356 0.000 2.948 138 H HA 0.163 4.719 4.556 -0.001 0.000 0.351 138 H C -1.333 173.581 175.328 -0.691 0.000 1.079 138 H CA -0.137 55.487 56.048 -0.707 0.000 1.407 138 H CB 0.463 29.413 29.762 -1.354 0.000 1.373 138 H HN 0.475 nan 8.280 nan 0.000 0.605 139 L N 3.319 124.133 121.223 -0.681 0.000 2.289 139 L HA 0.213 4.552 4.340 -0.001 0.000 0.285 139 L C 0.251 176.904 176.870 -0.363 0.000 1.049 139 L CA -0.614 53.832 54.840 -0.656 0.000 0.804 139 L CB 0.942 42.393 42.059 -1.013 0.000 1.195 139 L HN 0.585 nan 8.230 nan 0.000 0.428 140 H N 1.435 120.532 119.070 0.045 0.000 2.459 140 H HA 0.502 5.058 4.556 -0.001 0.000 0.332 140 H C -0.410 175.227 175.328 0.515 0.000 1.094 140 H CA -0.171 56.054 56.048 0.294 0.000 1.224 140 H CB 2.236 32.203 29.762 0.342 0.000 1.449 140 H HN 0.492 nan 8.280 nan 0.000 0.484 141 T N 2.178 117.103 114.554 0.617 0.000 2.787 141 T HA 0.560 4.910 4.350 -0.001 0.000 0.297 141 T C -0.911 174.058 174.700 0.450 0.000 1.221 141 T CA -0.750 61.639 62.100 0.482 0.000 1.006 141 T CB 1.829 70.888 68.868 0.318 0.000 1.328 141 T HN 0.605 nan 8.240 nan 0.000 0.509 142 R N 1.095 121.822 120.500 0.378 0.000 2.686 142 R HA 0.622 4.961 4.340 -0.001 0.000 0.283 142 R C -1.329 174.877 176.300 -0.157 0.000 0.978 142 R CA -0.785 55.383 56.100 0.113 0.000 0.897 142 R CB 2.103 32.435 30.300 0.052 0.000 1.192 142 R HN 0.500 nan 8.270 nan 0.000 0.457 143 L N 3.435 124.373 121.223 -0.475 0.000 2.287 143 L HA 0.511 4.851 4.340 -0.001 0.000 0.287 143 L C -1.434 174.945 176.870 -0.818 0.000 1.022 143 L CA -0.548 53.749 54.840 -0.904 0.000 0.814 143 L CB 0.600 42.035 42.059 -1.040 0.000 1.217 143 L HN 0.587 nan 8.230 nan 0.000 0.420 144 Y N 3.441 123.387 120.300 -0.591 0.000 2.567 144 Y HA 0.523 5.072 4.550 -0.001 0.000 0.333 144 Y C -0.542 174.945 175.900 -0.687 0.000 1.106 144 Y CA -0.421 57.421 58.100 -0.431 0.000 1.157 144 Y CB 1.697 40.091 38.460 -0.111 0.000 1.277 144 Y HN 0.349 nan 8.280 nan 0.000 0.490 145 F N 0.847 120.796 119.950 -0.001 0.000 2.450 145 F HA 0.214 4.741 4.527 -0.001 0.000 0.332 145 F C 1.022 176.845 175.800 0.039 0.000 1.093 145 F CA -1.093 56.824 58.000 -0.138 0.000 1.003 145 F CB 0.988 39.781 39.000 -0.344 0.000 1.151 145 F HN 0.563 nan 8.300 nan 0.000 0.474 146 D N -0.133 120.439 120.400 0.287 0.000 2.312 146 D HA -0.166 4.474 4.640 -0.001 0.000 0.211 146 D C 0.664 177.093 176.300 0.215 0.000 0.964 146 D CA 0.873 55.009 54.000 0.228 0.000 0.877 146 D CB -0.619 40.305 40.800 0.205 0.000 0.924 146 D HN 0.580 nan 8.370 nan 0.000 0.515 147 D N -0.135 120.432 120.400 0.279 0.000 2.370 147 D HA 0.005 4.645 4.640 -0.001 0.000 0.230 147 D C 0.234 176.613 176.300 0.132 0.000 1.143 147 D CA -0.125 53.987 54.000 0.187 0.000 0.834 147 D CB -0.092 40.827 40.800 0.199 0.000 0.944 147 D HN 0.115 nan 8.370 nan 0.000 0.504 148 E N -0.006 120.279 120.200 0.142 0.000 3.105 148 E HA 0.276 4.625 4.350 -0.001 0.000 0.198 148 E C 1.237 177.890 176.600 0.088 0.000 0.976 148 E CA -0.176 56.288 56.400 0.107 0.000 1.219 148 E CB 0.845 30.628 29.700 0.138 0.000 1.081 148 E HN 0.269 nan 8.360 nan 0.000 0.464 149 A N 1.155 124.020 122.820 0.075 0.000 1.915 149 A HA -0.341 3.978 4.320 -0.001 0.000 0.220 149 A C 2.147 179.748 177.584 0.029 0.000 1.198 149 A CA 1.864 53.929 52.037 0.047 0.000 0.647 149 A CB -0.345 18.681 19.000 0.043 0.000 0.825 149 A HN 0.269 nan 8.150 nan 0.000 0.456 150 Q N -1.061 118.757 119.800 0.030 0.000 1.993 150 Q HA -0.111 4.228 4.340 -0.001 0.000 0.202 150 Q C 2.564 178.576 176.000 0.020 0.000 0.984 150 Q CA 1.486 57.301 55.803 0.020 0.000 0.837 150 Q CB -0.433 28.315 28.738 0.017 0.000 0.902 150 Q HN 0.703 nan 8.270 nan 0.000 0.423 151 A N 1.748 124.588 122.820 0.033 0.000 1.883 151 A HA -0.267 4.053 4.320 -0.001 0.000 0.217 151 A C 1.799 179.404 177.584 0.036 0.000 1.186 151 A CA 1.880 53.943 52.037 0.044 0.000 0.624 151 A CB -0.757 18.284 19.000 0.069 0.000 0.822 151 A HN 0.327 nan 8.150 nan 0.000 0.444 152 N N 0.503 119.220 118.700 0.028 0.000 2.137 152 N HA -0.156 4.583 4.740 -0.001 0.000 0.190 152 N C 1.782 177.246 175.510 -0.077 0.000 1.017 152 N CA 1.679 54.698 53.050 -0.052 0.000 0.859 152 N CB -0.655 37.798 38.487 -0.056 0.000 1.002 152 N HN 0.509 nan 8.380 nan 0.000 0.428 153 A N 0.738 123.537 122.820 -0.035 0.000 1.972 153 A HA -0.090 4.229 4.320 -0.001 0.000 0.219 153 A C 1.997 179.565 177.584 -0.027 0.000 1.169 153 A CA 1.316 53.334 52.037 -0.031 0.000 0.635 153 A CB -0.055 18.938 19.000 -0.012 0.000 0.810 153 A HN 0.048 nan 8.150 nan 0.000 0.446 154 K N -1.052 119.339 120.400 -0.016 0.000 2.323 154 K HA 0.084 4.403 4.320 -0.001 0.000 0.197 154 K C 0.611 177.207 176.600 -0.007 0.000 1.043 154 K CA -0.107 56.176 56.287 -0.007 0.000 0.997 154 K CB -1.382 31.121 32.500 0.005 0.000 0.807 154 K HN 0.419 nan 8.250 nan 0.000 0.497 155 C N 5.000 124.291 119.300 -0.015 0.000 2.409 155 C HA -0.003 4.456 4.460 -0.001 0.000 0.398 155 C C -0.679 174.299 174.990 -0.019 0.000 1.507 155 C CA -1.306 57.708 59.018 -0.007 0.000 1.460 155 C CB 0.163 27.882 27.740 -0.035 0.000 2.472 155 C HN 0.312 nan 8.230 nan 0.000 0.614 156 P HA -0.100 nan 4.420 nan 0.000 0.218 156 P C 1.573 178.859 177.300 -0.024 0.000 1.149 156 P CA 1.501 64.594 63.100 -0.013 0.000 0.817 156 P CB 0.044 31.738 31.700 -0.010 0.000 0.785 157 V N -0.057 119.837 119.914 -0.033 0.000 2.302 157 V HA -0.164 3.956 4.120 -0.001 0.000 0.243 157 V C 2.647 178.739 176.094 -0.003 0.000 1.036 157 V CA 1.224 63.488 62.300 -0.060 0.000 1.020 157 V CB -1.272 30.468 31.823 -0.137 0.000 0.657 157 V HN -0.009 nan 8.190 nan 0.000 0.453 158 L N 0.918 122.118 121.223 -0.039 0.000 2.079 158 L HA -0.134 4.205 4.340 -0.001 0.000 0.210 158 L C 2.102 178.949 176.870 -0.037 0.000 1.081 158 L CA 1.806 56.587 54.840 -0.098 0.000 0.752 158 L CB -1.042 40.799 42.059 -0.363 0.000 0.896 158 L HN 0.370 nan 8.230 nan 0.000 0.433 159 N N -0.936 117.746 118.700 -0.031 0.000 2.512 159 N HA -0.077 4.662 4.740 -0.001 0.000 0.183 159 N C 1.806 177.323 175.510 0.012 0.000 1.073 159 N CA 0.669 53.712 53.050 -0.013 0.000 0.911 159 N CB 0.015 38.493 38.487 -0.015 0.000 0.964 159 N HN 0.396 nan 8.380 nan 0.000 0.447 160 L N 0.759 122.000 121.223 0.031 0.000 2.240 160 L HA 0.115 4.455 4.340 -0.001 0.000 0.211 160 L C 0.634 177.549 176.870 0.075 0.000 1.106 160 L CA 0.274 55.146 54.840 0.053 0.000 0.793 160 L CB -0.009 42.086 42.059 0.060 0.000 0.927 160 L HN 0.012 nan 8.230 nan 0.000 0.446 161 I N 0.591 121.212 120.570 0.086 0.000 2.581 161 I HA -0.116 4.054 4.170 -0.001 0.000 0.285 161 I C 1.500 177.636 176.117 0.033 0.000 1.129 161 I CA 0.299 61.641 61.300 0.071 0.000 1.397 161 I CB 0.685 38.722 38.000 0.062 0.000 1.399 161 I HN 0.227 nan 8.210 nan 0.000 0.537 162 E N 4.392 124.610 120.200 0.029 0.000 2.110 162 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 162 E C 0.302 176.906 176.600 0.006 0.000 0.988 162 E CA 1.025 57.435 56.400 0.017 0.000 0.804 162 E CB 0.351 30.061 29.700 0.017 0.000 0.745 162 E HN 0.541 nan 8.360 nan 0.000 0.458 163 Q N 0.125 119.925 119.800 0.001 0.000 2.372 163 Q HA 0.138 4.477 4.340 -0.001 0.000 0.259 163 Q C -1.838 174.155 176.000 -0.011 0.000 0.993 163 Q CA -2.046 53.753 55.803 -0.006 0.000 0.854 163 Q CB 1.484 30.216 28.738 -0.009 0.000 1.231 163 Q HN 0.124 nan 8.270 nan 0.000 0.462 164 P HA -0.220 nan 4.420 nan 0.000 0.216 164 P C 0.620 177.909 177.300 -0.019 0.000 1.150 164 P CA 1.356 64.446 63.100 -0.016 0.000 0.843 164 P CB 0.584 32.276 31.700 -0.014 0.000 0.787 165 Q N 0.018 119.807 119.800 -0.018 0.000 2.135 165 Q HA -0.127 4.212 4.340 -0.001 0.000 0.204 165 Q C 2.295 178.279 176.000 -0.026 0.000 0.981 165 Q CA 1.536 57.327 55.803 -0.020 0.000 0.856 165 Q CB -0.850 27.876 28.738 -0.019 0.000 0.902 165 Q HN 0.391 nan 8.270 nan 0.000 0.425 166 R N -0.089 120.393 120.500 -0.031 0.000 2.236 166 R HA 0.077 4.417 4.340 -0.001 0.000 0.208 166 R C 2.019 178.292 176.300 -0.044 0.000 1.036 166 R CA 0.479 56.551 56.100 -0.046 0.000 1.001 166 R CB -0.037 30.231 30.300 -0.054 0.000 0.896 166 R HN 0.225 nan 8.270 nan 0.000 0.464 167 R N 1.067 121.548 120.500 -0.032 0.000 2.092 167 R HA -0.098 4.242 4.340 -0.001 0.000 0.231 167 R C 1.709 177.997 176.300 -0.021 0.000 1.119 167 R CA 1.160 57.239 56.100 -0.035 0.000 0.970 167 R CB -0.075 30.192 30.300 -0.056 0.000 0.864 167 R HN 0.329 nan 8.270 nan 0.000 0.440 168 E N 0.031 120.223 120.200 -0.013 0.000 2.265 168 E HA -0.151 4.198 4.350 -0.001 0.000 0.196 168 E C 1.823 178.444 176.600 0.035 0.000 0.996 168 E CA 1.574 57.980 56.400 0.010 0.000 0.832 168 E CB -0.060 29.643 29.700 0.005 0.000 0.756 168 E HN 0.448 nan 8.360 nan 0.000 0.491 169 T N -1.042 113.518 114.554 0.011 0.000 2.962 169 T HA -0.049 4.301 4.350 -0.001 0.000 0.270 169 T C 1.680 176.456 174.700 0.127 0.000 1.088 169 T CA 0.571 62.672 62.100 0.002 0.000 1.127 169 T CB -0.101 68.715 68.868 -0.086 0.000 0.883 169 T HN 0.109 nan 8.240 nan 0.000 0.493 170 L N -0.212 121.116 121.223 0.175 0.000 2.592 170 L HA 0.442 4.782 4.340 -0.001 0.000 0.227 170 L C 0.222 177.289 176.870 0.329 0.000 1.127 170 L CA -0.116 54.933 54.840 0.348 0.000 0.884 170 L CB -0.115 42.126 42.059 0.302 0.000 1.065 170 L HN 0.243 nan 8.230 nan 0.000 0.457 171 I N 0.964 121.677 120.570 0.239 0.000 2.297 171 I HA 0.232 4.402 4.170 -0.001 0.000 0.291 171 I C 0.733 176.969 176.117 0.199 0.000 1.033 171 I CA -0.098 61.295 61.300 0.155 0.000 1.253 171 I CB 1.289 39.352 38.000 0.105 0.000 1.396 171 I HN -0.052 nan 8.210 nan 0.000 0.476 172 A N 5.392 128.265 122.820 0.089 0.000 2.440 172 A HA 0.586 4.905 4.320 -0.001 0.000 0.251 172 A C 0.451 178.192 177.584 0.262 0.000 1.089 172 A CA -0.480 51.667 52.037 0.182 0.000 0.779 172 A CB 0.046 18.991 19.000 -0.091 0.000 1.022 172 A HN 0.702 nan 8.150 nan 0.000 0.492 173 K N 2.987 123.552 120.400 0.274 0.000 2.285 173 K HA 0.402 4.722 4.320 -0.001 0.000 0.286 173 K C 0.246 177.004 176.600 0.264 0.000 1.072 173 K CA -0.414 56.016 56.287 0.237 0.000 0.913 173 K CB 0.276 32.862 32.500 0.143 0.000 1.067 173 K HN 0.919 nan 8.250 nan 0.000 0.479 174 R N 1.083 121.744 120.500 0.268 0.000 2.643 174 R HA 0.501 4.840 4.340 -0.001 0.000 0.270 174 R C 0.230 176.486 176.300 -0.074 0.000 1.061 174 R CA 0.735 56.813 56.100 -0.035 0.000 1.107 174 R CB 0.055 30.290 30.300 -0.108 0.000 0.999 174 R HN 1.080 nan 8.270 nan 0.000 0.460 175 C N 0.046 119.239 119.300 -0.178 0.000 3.263 175 C HA 0.605 5.064 4.460 -0.001 0.000 0.369 175 C C -1.305 173.606 174.990 -0.131 0.000 1.634 175 C CA -0.976 57.980 59.018 -0.103 0.000 1.143 175 C CB 1.116 28.827 27.740 -0.048 0.000 1.910 175 C HN 0.937 nan 8.230 nan 0.000 0.425 176 E N -0.269 119.884 120.200 -0.078 0.000 2.314 176 E HA 0.735 5.084 4.350 -0.001 0.000 0.272 176 E C -1.903 174.674 176.600 -0.038 0.000 0.884 176 E CA -0.526 55.836 56.400 -0.064 0.000 0.753 176 E CB 2.383 32.052 29.700 -0.052 0.000 1.213 176 E HN 0.699 nan 8.360 nan 0.000 0.432 177 V N 4.711 124.609 119.914 -0.026 0.000 2.409 177 V HA 0.221 4.340 4.120 -0.001 0.000 0.290 177 V C -0.786 175.310 176.094 0.003 0.000 1.017 177 V CA -0.527 61.767 62.300 -0.010 0.000 0.841 177 V CB 1.619 33.437 31.823 -0.008 0.000 1.003 177 V HN 0.963 nan 8.190 nan 0.000 0.426 178 D N 4.401 124.802 120.400 0.002 0.000 2.723 178 D HA -0.198 4.441 4.640 -0.001 0.000 0.236 178 D C 1.275 177.576 176.300 0.002 0.000 1.138 178 D CA 1.365 55.369 54.000 0.006 0.000 0.676 178 D CB -0.887 39.923 40.800 0.017 0.000 1.069 178 D HN 1.399 nan 8.370 nan 0.000 0.430 179 G N 0.161 108.958 108.800 -0.006 0.000 2.168 179 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.263 179 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.263 179 G C 0.285 175.178 174.900 -0.012 0.000 0.977 179 G CA 1.067 46.161 45.100 -0.011 0.000 0.659 179 G HN 0.621 nan 8.290 nan 0.000 0.533 180 K N 0.662 121.058 120.400 -0.006 0.000 2.156 180 K HA 0.565 4.885 4.320 -0.001 0.000 0.254 180 K C 0.253 176.839 176.600 -0.024 0.000 0.950 180 K CA -0.315 55.972 56.287 0.000 0.000 0.849 180 K CB 0.777 33.295 32.500 0.031 0.000 1.100 180 K HN 0.033 nan 8.250 nan 0.000 0.434 181 T N 1.908 116.441 114.554 -0.035 0.000 2.870 181 T HA 0.367 4.717 4.350 -0.001 0.000 0.300 181 T C -0.342 174.301 174.700 -0.094 0.000 0.989 181 T CA -0.386 61.649 62.100 -0.108 0.000 1.139 181 T CB 1.025 69.814 68.868 -0.131 0.000 0.920 181 T HN 0.621 nan 8.240 nan 0.000 0.537 182 A N 2.976 125.689 122.820 -0.178 0.000 2.469 182 A HA 0.817 5.137 4.320 -0.001 0.000 0.299 182 A C -1.756 175.708 177.584 -0.200 0.000 1.098 182 A CA -0.914 51.069 52.037 -0.090 0.000 0.737 182 A CB 1.345 20.316 19.000 -0.049 0.000 1.312 182 A HN 0.784 nan 8.150 nan 0.000 0.414 183 Y N -0.162 120.184 120.300 0.075 0.000 2.386 183 Y HA 0.574 5.124 4.550 -0.001 0.000 0.334 183 Y C 0.155 176.083 175.900 0.047 0.000 1.002 183 Y CA -0.455 57.707 58.100 0.103 0.000 1.068 183 Y CB 2.023 40.598 38.460 0.192 0.000 1.203 183 Y HN 0.824 nan 8.280 nan 0.000 0.443 184 R N 3.109 123.730 120.500 0.202 0.000 2.312 184 R HA 0.578 4.918 4.340 -0.001 0.000 0.311 184 R C -1.969 174.473 176.300 0.236 0.000 1.004 184 R CA -0.405 55.758 56.100 0.105 0.000 0.902 184 R CB 0.631 30.958 30.300 0.045 0.000 1.073 184 R HN 0.629 nan 8.270 nan 0.000 0.457 185 F N 4.245 124.196 119.950 0.003 0.000 2.716 185 F HA 0.341 4.867 4.527 -0.001 0.000 0.354 185 F C -1.430 174.464 175.800 0.156 0.000 1.168 185 F CA -1.052 57.010 58.000 0.103 0.000 1.045 185 F CB 1.163 40.276 39.000 0.189 0.000 1.311 185 F HN 0.552 nan 8.300 nan 0.000 0.477 186 D N 6.200 126.461 120.400 -0.231 0.000 2.177 186 D HA 0.440 5.079 4.640 -0.001 0.000 0.247 186 D C -0.117 175.956 176.300 -0.378 0.000 1.063 186 D CA 0.153 54.068 54.000 -0.143 0.000 0.867 186 D CB 2.151 42.986 40.800 0.059 0.000 1.168 186 D HN 0.385 nan 8.370 nan 0.000 0.445 187 I N 2.408 122.886 120.570 -0.154 0.000 2.354 187 I HA 0.300 4.469 4.170 -0.001 0.000 0.292 187 I C 0.350 176.518 176.117 0.085 0.000 0.989 187 I CA -0.715 60.513 61.300 -0.119 0.000 1.188 187 I CB 1.128 39.147 38.000 0.032 0.000 1.342 187 I HN -0.021 nan 8.210 nan 0.000 0.457 188 R N 6.404 126.932 120.500 0.046 0.000 2.265 188 R HA 0.436 4.775 4.340 -0.001 0.000 0.328 188 R C 0.614 177.015 176.300 0.168 0.000 0.969 188 R CA -0.515 55.656 56.100 0.118 0.000 0.832 188 R CB 1.740 32.059 30.300 0.033 0.000 1.139 188 R HN 0.676 nan 8.270 nan 0.000 0.457 189 I N 0.863 121.554 120.570 0.203 0.000 2.439 189 I HA -0.173 3.997 4.170 -0.001 0.000 0.251 189 I C 1.022 177.251 176.117 0.187 0.000 1.139 189 I CA 1.282 62.724 61.300 0.235 0.000 1.438 189 I CB 0.126 38.189 38.000 0.105 0.000 1.085 189 I HN 0.544 nan 8.210 nan 0.000 0.427 190 Q N -0.434 119.432 119.800 0.110 0.000 2.522 190 Q HA 0.455 4.794 4.340 -0.001 0.000 0.285 190 Q C -0.303 175.713 176.000 0.026 0.000 0.982 190 Q CA 0.039 55.880 55.803 0.063 0.000 0.805 190 Q CB 2.061 30.823 28.738 0.040 0.000 1.457 190 Q HN 0.249 nan 8.270 nan 0.000 0.394 191 G N 2.037 110.842 108.800 0.009 0.000 2.542 191 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.235 191 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.235 191 G C -0.580 174.305 174.900 -0.025 0.000 1.286 191 G CA 0.051 45.143 45.100 -0.013 0.000 0.904 191 G HN 0.838 nan 8.290 nan 0.000 0.577 192 E N 1.565 121.741 120.200 -0.040 0.000 2.585 192 E HA 0.351 4.700 4.350 -0.001 0.000 0.252 192 E C 1.401 177.965 176.600 -0.060 0.000 0.981 192 E CA 1.170 57.539 56.400 -0.051 0.000 0.943 192 E CB -0.605 29.059 29.700 -0.061 0.000 0.923 192 E HN 2.439 nan 8.360 nan 0.000 0.486 193 G N 3.941 112.707 108.800 -0.057 0.000 2.179 193 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.257 193 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.257 193 G C 0.106 174.963 174.900 -0.073 0.000 1.010 193 G CA 0.514 45.575 45.100 -0.066 0.000 0.736 193 G HN 0.743 nan 8.290 nan 0.000 0.513 194 E N 0.849 121.015 120.200 -0.057 0.000 2.608 194 E HA 0.213 4.562 4.350 -0.001 0.000 0.259 194 E C 0.689 177.201 176.600 -0.147 0.000 0.951 194 E CA 0.609 56.977 56.400 -0.052 0.000 0.945 194 E CB 0.227 29.919 29.700 -0.013 0.000 0.916 194 E HN 0.254 nan 8.360 nan 0.000 0.477 195 T N 3.514 117.918 114.554 -0.251 0.000 2.919 195 T HA 0.097 4.446 4.350 -0.001 0.000 0.302 195 T C -0.149 174.083 174.700 -0.781 0.000 1.031 195 T CA -0.696 61.101 62.100 -0.505 0.000 1.127 195 T CB 0.982 69.451 68.868 -0.664 0.000 0.952 195 T HN 0.290 nan 8.240 nan 0.000 0.540 196 V N 4.298 123.847 119.914 -0.608 0.000 2.572 196 V HA 0.230 4.349 4.120 -0.001 0.000 0.291 196 V C -0.321 175.209 176.094 -0.941 0.000 1.039 196 V CA 0.217 62.154 62.300 -0.606 0.000 1.055 196 V CB -0.467 31.080 31.823 -0.460 0.000 0.969 196 V HN 0.625 nan 8.190 nan 0.000 0.482 197 F N 4.573 124.302 119.950 -0.368 0.000 2.532 197 F HA 0.714 5.240 4.527 -0.000 0.000 0.321 197 F C -0.249 175.368 175.800 -0.304 0.000 1.089 197 F CA -0.866 56.957 58.000 -0.295 0.000 0.926 197 F CB 1.528 40.450 39.000 -0.130 0.000 1.168 197 F HN 0.242 nan 8.300 nan 0.000 0.459 198 F N 0.652 120.792 119.950 0.317 0.000 2.507 198 F HA 0.474 5.000 4.527 -0.001 0.000 0.327 198 F C -0.278 175.630 175.800 0.180 0.000 1.068 198 F CA -1.135 57.017 58.000 0.253 0.000 0.965 198 F CB 1.420 40.625 39.000 0.341 0.000 1.192 198 F HN 0.273 nan 8.300 nan 0.000 0.476 199 D N 1.464 122.069 120.400 0.341 0.000 2.649 199 D HA 0.588 5.227 4.640 -0.001 0.000 0.249 199 D C -1.203 175.160 176.300 0.105 0.000 1.112 199 D CA -0.182 53.863 54.000 0.075 0.000 0.850 199 D CB 1.156 41.992 40.800 0.061 0.000 1.399 199 D HN 0.263 nan 8.370 nan 0.000 0.503 200 F N 0.000 119.964 119.950 0.023 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 200 F CB 0.000 38.936 39.000 -0.106 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574