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 1ykm_1_G 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 31.702 31.700 0.003 0.000 0.726 2 I N 1.586 122.157 120.570 0.003 0.000 2.452 2 I HA 0.181 4.350 4.170 -0.000 0.000 0.287 2 I C 0.259 176.378 176.117 0.003 0.000 1.079 2 I CA 0.151 61.453 61.300 0.003 0.000 1.387 2 I CB 0.072 38.074 38.000 0.003 0.000 1.404 2 I HN 0.261 nan 8.210 nan 0.000 0.522 3 E N 6.053 126.254 120.200 0.002 0.000 2.187 3 E HA 0.467 4.817 4.350 -0.000 0.000 0.268 3 E C -0.553 176.048 176.600 0.003 0.000 0.896 3 E CA -0.894 55.508 56.400 0.003 0.000 0.766 3 E CB 2.742 32.444 29.700 0.002 0.000 1.142 3 E HN 0.233 nan 8.360 nan 0.000 0.408 4 L N 1.338 122.563 121.223 0.003 0.000 2.544 4 L HA 0.402 4.742 4.340 -0.000 0.000 0.256 4 L C 0.295 177.166 176.870 0.003 0.000 1.097 4 L CA -0.768 54.074 54.840 0.003 0.000 0.812 4 L CB 0.259 42.321 42.059 0.004 0.000 1.440 4 L HN 0.443 nan 8.230 nan 0.000 0.496 5 L N 3.066 124.291 121.223 0.003 0.000 2.455 5 L HA 0.192 4.532 4.340 -0.000 0.000 0.272 5 L C -1.726 175.146 176.870 0.004 0.000 1.174 5 L CA -1.502 53.339 54.840 0.003 0.000 0.869 5 L CB 0.046 42.106 42.059 0.002 0.000 1.130 5 L HN 0.477 nan 8.230 nan 0.000 0.474 6 P HA 0.060 nan 4.420 nan 0.000 0.275 6 P C -0.565 176.739 177.300 0.006 0.000 1.228 6 P CA -0.461 62.641 63.100 0.004 0.000 0.786 6 P CB 0.857 32.559 31.700 0.003 0.000 0.927 7 E N 1.060 121.265 120.200 0.008 0.000 2.398 7 E HA 0.061 4.411 4.350 -0.000 0.000 0.263 7 E C -0.394 176.214 176.600 0.012 0.000 1.046 7 E CA -0.209 56.199 56.400 0.012 0.000 0.908 7 E CB 0.406 30.117 29.700 0.017 0.000 0.963 7 E HN 0.338 nan 8.360 nan 0.000 0.431 8 T N 6.118 120.681 114.554 0.014 0.000 2.867 8 T HA 0.108 4.457 4.350 -0.000 0.000 0.297 8 T C -2.164 172.547 174.700 0.019 0.000 0.989 8 T CA -0.868 61.239 62.100 0.013 0.000 1.159 8 T CB 0.456 69.331 68.868 0.011 0.000 0.928 8 T HN 0.394 nan 8.240 nan 0.000 0.538 9 P HA 0.174 nan 4.420 nan 0.000 0.269 9 P C -0.249 177.066 177.300 0.025 0.000 1.209 9 P CA -0.260 62.850 63.100 0.016 0.000 0.776 9 P CB 0.540 32.245 31.700 0.008 0.000 0.876 10 S N 2.053 117.773 115.700 0.034 0.000 2.601 10 S HA 0.273 4.743 4.470 -0.000 0.000 0.271 10 S C -0.567 174.055 174.600 0.037 0.000 1.305 10 S CA -0.374 57.859 58.200 0.055 0.000 1.022 10 S CB 0.007 63.253 63.200 0.077 0.000 0.940 10 S HN 0.288 nan 8.310 nan 0.000 0.525 11 Q N 1.134 120.961 119.800 0.045 0.000 2.456 11 Q HA 0.273 4.613 4.340 -0.000 0.000 0.284 11 Q C -0.482 175.544 176.000 0.043 0.000 1.061 11 Q CA -0.605 55.215 55.803 0.028 0.000 0.799 11 Q CB 1.579 30.325 28.738 0.013 0.000 1.445 11 Q HN 0.788 nan 8.270 nan 0.000 0.411 12 T N -0.099 114.470 114.554 0.025 0.000 2.937 12 T HA 0.160 4.510 4.350 -0.000 0.000 0.316 12 T C 1.161 175.878 174.700 0.028 0.000 1.079 12 T CA 0.794 62.913 62.100 0.031 0.000 1.131 12 T CB 0.475 69.344 68.868 0.000 0.000 1.000 12 T HN 0.621 nan 8.240 nan 0.000 0.549 13 A N 3.388 126.240 122.820 0.053 0.000 2.121 13 A HA 0.464 4.784 4.320 -0.000 0.000 0.218 13 A C 1.448 178.992 177.584 -0.066 0.000 1.154 13 A CA 0.994 53.029 52.037 -0.002 0.000 0.679 13 A CB -1.389 17.636 19.000 0.041 0.000 0.795 13 A HN 2.021 nan 8.150 nan 0.000 0.458 14 G N -1.488 107.273 108.800 -0.064 0.000 2.781 14 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.683 14 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.683 14 G C -1.262 173.518 174.900 -0.199 0.000 1.390 14 G CA -0.204 44.823 45.100 -0.121 0.000 0.850 14 G HN 0.165 nan 8.290 nan 0.000 0.557 15 P HA -0.034 nan 4.420 nan 0.000 0.221 15 P C 0.541 177.561 177.300 -0.466 0.000 1.150 15 P CA 1.491 64.304 63.100 -0.480 0.000 0.800 15 P CB 0.025 31.256 31.700 -0.781 0.000 0.787 16 Y N -0.665 119.596 120.300 -0.065 0.000 2.811 16 Y HA 0.198 4.748 4.550 -0.000 0.000 0.330 16 Y C 2.001 177.824 175.900 -0.128 0.000 1.081 16 Y CA -1.044 57.014 58.100 -0.071 0.000 1.408 16 Y CB -0.958 37.480 38.460 -0.037 0.000 1.235 16 Y HN -0.232 nan 8.280 nan 0.000 0.529 17 V N -0.158 119.659 119.914 -0.161 0.000 2.568 17 V HA -0.317 3.803 4.120 -0.000 0.000 0.253 17 V C 1.797 177.751 176.094 -0.232 0.000 1.072 17 V CA 2.270 64.417 62.300 -0.256 0.000 1.084 17 V CB -0.250 31.367 31.823 -0.343 0.000 0.676 17 V HN 0.660 nan 8.190 nan 0.000 0.469 18 H N 0.299 119.343 119.070 -0.043 0.000 2.421 18 H HA -0.098 4.458 4.556 -0.000 0.000 0.298 18 H C 2.272 177.564 175.328 -0.059 0.000 1.087 18 H CA 1.761 57.791 56.048 -0.030 0.000 1.330 18 H CB -0.220 29.589 29.762 0.079 0.000 1.388 18 H HN 0.664 nan 8.280 nan 0.000 0.526 19 I N -1.619 118.997 120.570 0.077 0.000 2.454 19 I HA -0.047 4.123 4.170 -0.000 0.000 0.254 19 I C 2.169 178.264 176.117 -0.038 0.000 1.156 19 I CA 1.825 63.132 61.300 0.011 0.000 1.433 19 I CB -0.088 37.913 38.000 0.003 0.000 1.082 19 I HN 0.141 nan 8.210 nan 0.000 0.432 20 G N 0.797 109.554 108.800 -0.072 0.000 2.784 20 G HA2 0.311 4.271 3.960 -0.000 0.000 0.208 20 G HA3 0.311 4.271 3.960 -0.000 0.000 0.208 20 G C 1.344 176.163 174.900 -0.135 0.000 1.120 20 G CA -0.049 44.992 45.100 -0.100 0.000 0.774 20 G HN 0.380 nan 8.290 nan 0.000 0.528 21 L N -0.315 120.790 121.223 -0.197 0.000 2.920 21 L HA 0.496 4.836 4.340 -0.000 0.000 0.257 21 L C 0.903 177.758 176.870 -0.024 0.000 1.150 21 L CA 0.243 54.941 54.840 -0.237 0.000 0.959 21 L CB 1.066 42.676 42.059 -0.748 0.000 1.321 21 L HN 0.168 nan 8.230 nan 0.000 0.555 22 A N -0.227 122.585 122.820 -0.014 0.000 3.474 22 A HA 0.380 4.700 4.320 -0.000 0.000 0.251 22 A C 0.460 177.917 177.584 -0.210 0.000 1.062 22 A CA -0.325 51.668 52.037 -0.073 0.000 0.945 22 A CB -0.002 19.122 19.000 0.208 0.000 1.296 22 A HN 0.060 nan 8.150 nan 0.000 0.592 23 L N 0.305 121.408 121.223 -0.200 0.000 2.043 23 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 23 L C 2.383 179.129 176.870 -0.206 0.000 1.075 23 L CA 2.538 57.279 54.840 -0.164 0.000 0.752 23 L CB -0.333 41.650 42.059 -0.126 0.000 0.891 23 L HN 0.809 nan 8.230 nan 0.000 0.432 24 E N -0.575 119.418 120.200 -0.346 0.000 2.106 24 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 24 E C 2.146 178.595 176.600 -0.252 0.000 0.984 24 E CA 0.906 57.117 56.400 -0.314 0.000 0.806 24 E CB -0.027 29.400 29.700 -0.454 0.000 0.750 24 E HN 0.468 nan 8.360 nan 0.000 0.458 25 A N 0.377 122.993 122.820 -0.341 0.000 2.168 25 A HA 0.137 4.457 4.320 -0.000 0.000 0.215 25 A C 1.922 179.430 177.584 -0.127 0.000 1.152 25 A CA 1.084 52.999 52.037 -0.204 0.000 0.716 25 A CB -0.089 18.766 19.000 -0.242 0.000 0.794 25 A HN 0.299 nan 8.150 nan 0.000 0.465 26 A N -1.542 121.225 122.820 -0.088 0.000 2.423 26 A HA 0.465 4.785 4.320 -0.000 0.000 0.246 26 A C 1.549 179.125 177.584 -0.014 0.000 1.278 26 A CA 0.801 52.845 52.037 0.012 0.000 0.903 26 A CB -0.900 18.134 19.000 0.056 0.000 0.997 26 A HN 1.663 nan 8.150 nan 0.000 0.510 27 G N 0.194 108.970 108.800 -0.040 0.000 2.258 27 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.274 27 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.274 27 G C -0.107 174.767 174.900 -0.043 0.000 1.021 27 G CA 0.490 45.569 45.100 -0.036 0.000 0.798 27 G HN 0.498 nan 8.290 nan 0.000 0.507 28 N N 0.540 119.207 118.700 -0.055 0.000 2.430 28 N HA 0.553 5.293 4.740 -0.000 0.000 0.298 28 N C -2.188 173.287 175.510 -0.059 0.000 1.130 28 N CA -1.609 51.408 53.050 -0.053 0.000 0.894 28 N CB 1.625 40.081 38.487 -0.053 0.000 1.209 28 N HN 0.071 nan 8.380 nan 0.000 0.503 29 P HA 0.046 nan 4.420 nan 0.000 0.268 29 P C -0.171 177.098 177.300 -0.052 0.000 1.204 29 P CA -0.069 63.003 63.100 -0.046 0.000 0.768 29 P CB 0.172 31.852 31.700 -0.034 0.000 0.842 30 T N 1.482 116.003 114.554 -0.056 0.000 2.874 30 T HA 0.449 4.799 4.350 -0.000 0.000 0.281 30 T C 0.532 175.213 174.700 -0.032 0.000 0.994 30 T CA -0.756 61.309 62.100 -0.057 0.000 1.015 30 T CB 1.188 70.012 68.868 -0.072 0.000 1.028 30 T HN 0.292 nan 8.240 nan 0.000 0.523 31 R N 0.205 120.691 120.500 -0.023 0.000 2.549 31 R HA 0.327 4.667 4.340 -0.000 0.000 0.259 31 R C 1.188 177.491 176.300 0.005 0.000 1.095 31 R CA -0.835 55.261 56.100 -0.007 0.000 1.148 31 R CB 0.353 30.652 30.300 -0.002 0.000 1.181 31 R HN 0.680 nan 8.270 nan 0.000 0.571 32 D N 0.998 121.406 120.400 0.014 0.000 2.106 32 D HA -0.172 4.468 4.640 -0.000 0.000 0.191 32 D C -0.071 176.253 176.300 0.039 0.000 0.997 32 D CA 1.773 55.787 54.000 0.023 0.000 0.834 32 D CB 0.288 41.102 40.800 0.024 0.000 0.956 32 D HN 0.374 nan 8.370 nan 0.000 0.448 33 Q N 0.423 120.254 119.800 0.053 0.000 2.330 33 Q HA 0.319 4.659 4.340 -0.000 0.000 0.269 33 Q C -0.699 175.361 176.000 0.100 0.000 1.022 33 Q CA -0.501 55.354 55.803 0.086 0.000 0.796 33 Q CB 2.364 31.163 28.738 0.102 0.000 1.271 33 Q HN -0.019 nan 8.270 nan 0.000 0.450 34 E N 2.236 122.515 120.200 0.132 0.000 2.288 34 E HA 0.439 4.789 4.350 -0.000 0.000 0.268 34 E C -0.797 175.959 176.600 0.259 0.000 0.885 34 E CA -0.805 55.681 56.400 0.145 0.000 0.767 34 E CB 2.306 32.050 29.700 0.074 0.000 1.220 34 E HN 0.530 nan 8.360 nan 0.000 0.427 35 I N 2.111 122.838 120.570 0.262 0.000 2.291 35 I HA 0.292 4.462 4.170 -0.000 0.000 0.292 35 I C 0.197 176.589 176.117 0.458 0.000 1.064 35 I CA -0.239 61.254 61.300 0.320 0.000 1.269 35 I CB 0.658 38.748 38.000 0.150 0.000 1.418 35 I HN 0.241 nan 8.210 nan 0.000 0.485 36 W N 5.514 126.908 121.300 0.155 0.000 3.698 36 W HA 0.172 4.832 4.660 -0.001 0.000 0.348 36 W C 0.606 177.174 176.519 0.082 0.000 1.157 36 W CA -0.656 56.753 57.345 0.107 0.000 0.951 36 W CB 1.305 30.831 29.460 0.110 0.000 1.671 36 W HN 0.538 nan 8.180 nan 0.000 0.615 37 N N 1.493 119.839 118.700 -0.591 0.000 2.521 37 N HA -0.045 4.695 4.740 -0.000 0.000 0.188 37 N C -0.033 175.433 175.510 -0.073 0.000 1.146 37 N CA 0.416 53.190 53.050 -0.460 0.000 0.893 37 N CB -0.242 37.818 38.487 -0.713 0.000 0.975 37 N HN 0.150 nan 8.380 nan 0.000 0.451 38 R N 0.303 120.829 120.500 0.044 0.000 2.369 38 R HA 0.300 4.640 4.340 -0.000 0.000 0.310 38 R C 0.301 176.626 176.300 0.042 0.000 1.141 38 R CA -0.367 55.792 56.100 0.099 0.000 1.116 38 R CB 0.256 30.618 30.300 0.103 0.000 1.135 38 R HN 0.044 nan 8.270 nan 0.000 0.529 39 L N 1.651 122.872 121.223 -0.004 0.000 2.162 39 L HA 0.244 4.584 4.340 -0.000 0.000 0.205 39 L C 0.789 177.546 176.870 -0.189 0.000 1.086 39 L CA 1.034 55.764 54.840 -0.183 0.000 0.778 39 L CB -0.027 41.861 42.059 -0.285 0.000 0.928 39 L HN 0.471 nan 8.230 nan 0.000 0.446 40 A N -0.570 122.296 122.820 0.077 0.000 2.330 40 A HA 0.556 4.876 4.320 -0.000 0.000 0.327 40 A C -0.242 177.464 177.584 0.204 0.000 1.155 40 A CA -0.597 51.577 52.037 0.227 0.000 0.803 40 A CB 0.684 19.842 19.000 0.262 0.000 1.208 40 A HN 0.028 nan 8.150 nan 0.000 0.477 41 K N 2.316 122.833 120.400 0.196 0.000 2.098 41 K HA 0.338 4.657 4.320 -0.000 0.000 0.261 41 K C -1.827 174.905 176.600 0.219 0.000 0.987 41 K CA -1.842 54.536 56.287 0.151 0.000 0.916 41 K CB 1.143 33.698 32.500 0.092 0.000 1.039 41 K HN 0.301 nan 8.250 nan 0.000 0.455 42 P HA -0.236 nan 4.420 nan 0.000 0.218 42 P C 0.138 177.410 177.300 -0.047 0.000 1.152 42 P CA 1.472 64.549 63.100 -0.038 0.000 0.857 42 P CB 0.119 31.787 31.700 -0.054 0.000 0.787 43 D N -1.745 118.681 120.400 0.044 0.000 2.460 43 D HA 0.165 4.805 4.640 -0.000 0.000 0.229 43 D C 0.062 176.426 176.300 0.106 0.000 1.170 43 D CA -0.313 53.716 54.000 0.049 0.000 0.827 43 D CB -0.264 40.551 40.800 0.025 0.000 0.973 43 D HN 0.006 nan 8.370 nan 0.000 0.496 44 A N 1.992 124.940 122.820 0.213 0.000 2.309 44 A HA 0.521 4.840 4.320 -0.000 0.000 0.298 44 A C -2.225 175.448 177.584 0.148 0.000 1.165 44 A CA -1.284 50.857 52.037 0.173 0.000 0.821 44 A CB 0.520 19.635 19.000 0.191 0.000 1.102 44 A HN 0.095 nan 8.150 nan 0.000 0.500 45 P HA 0.451 nan 4.420 nan 0.000 0.271 45 P C 0.422 177.643 177.300 -0.131 0.000 1.216 45 P CA 1.099 64.176 63.100 -0.040 0.000 0.776 45 P CB 0.938 32.594 31.700 -0.073 0.000 0.881 46 G N 1.374 110.122 108.800 -0.087 0.000 2.434 46 G HA2 -0.110 3.849 3.960 -0.000 0.000 0.671 46 G HA3 -0.110 3.849 3.960 -0.000 0.000 0.671 46 G C -1.288 173.577 174.900 -0.058 0.000 1.280 46 G CA -0.762 44.254 45.100 -0.141 0.000 0.975 46 G HN 0.660 nan 8.290 nan 0.000 0.510 47 E N 0.501 120.641 120.200 -0.100 0.000 2.052 47 E HA 0.264 4.614 4.350 -0.000 0.000 0.283 47 E C -0.011 176.572 176.600 -0.029 0.000 1.071 47 E CA -0.510 55.876 56.400 -0.024 0.000 0.851 47 E CB 0.005 29.670 29.700 -0.057 0.000 1.066 47 E HN 0.473 nan 8.360 nan 0.000 0.396 48 H N 5.595 124.660 119.070 -0.009 0.000 2.955 48 H HA 0.130 4.686 4.556 -0.000 0.000 0.290 48 H C 0.413 175.777 175.328 0.060 0.000 1.047 48 H CA 0.240 56.308 56.048 0.035 0.000 1.484 48 H CB 0.222 30.011 29.762 0.046 0.000 1.501 48 H HN 0.483 nan 8.280 nan 0.000 0.521 49 I N 0.941 121.597 120.570 0.142 0.000 2.957 49 I HA 0.456 4.626 4.170 -0.000 0.000 0.310 49 I C -1.198 175.020 176.117 0.168 0.000 1.063 49 I CA -1.411 59.992 61.300 0.172 0.000 1.033 49 I CB 2.174 40.325 38.000 0.253 0.000 1.230 49 I HN 0.217 nan 8.210 nan 0.000 0.447 50 L N 4.148 125.456 121.223 0.142 0.000 2.356 50 L HA 0.650 4.990 4.340 -0.000 0.000 0.277 50 L C -1.509 175.412 176.870 0.086 0.000 0.996 50 L CA -0.386 54.480 54.840 0.043 0.000 0.822 50 L CB 1.579 43.636 42.059 -0.003 0.000 1.256 50 L HN 0.631 nan 8.230 nan 0.000 0.413 51 L N 6.507 127.760 121.223 0.051 0.000 2.329 51 L HA 0.699 5.039 4.340 -0.000 0.000 0.279 51 L C -1.057 175.726 176.870 -0.145 0.000 1.014 51 L CA -0.884 54.014 54.840 0.095 0.000 0.814 51 L CB 1.810 44.036 42.059 0.279 0.000 1.257 51 L HN 0.542 nan 8.230 nan 0.000 0.424 52 L N 0.901 121.891 121.223 -0.389 0.000 2.506 52 L HA 1.052 5.392 4.340 -0.000 0.000 0.257 52 L C -0.619 175.661 176.870 -0.984 0.000 0.964 52 L CA -0.508 53.869 54.840 -0.772 0.000 0.836 52 L CB 1.052 42.879 42.059 -0.387 0.000 1.384 52 L HN 0.631 nan 8.230 nan 0.000 0.410 53 G N 0.977 108.914 108.800 -1.438 0.000 2.523 53 G HA2 0.553 4.513 3.960 -0.000 0.000 0.291 53 G HA3 0.553 4.513 3.960 -0.000 0.000 0.291 53 G C -2.040 172.457 174.900 -0.672 0.000 1.450 53 G CA -0.565 44.011 45.100 -0.874 0.000 0.790 53 G HN 0.731 nan 8.290 nan 0.000 0.496 54 Q N -1.091 118.570 119.800 -0.231 0.000 2.399 54 Q HA 0.691 5.031 4.340 -0.000 0.000 0.276 54 Q C -0.977 174.977 176.000 -0.077 0.000 1.098 54 Q CA -0.992 54.705 55.803 -0.177 0.000 0.827 54 Q CB 3.202 31.747 28.738 -0.321 0.000 1.386 54 Q HN 0.382 nan 8.270 nan 0.000 0.443 55 V N 1.856 121.690 119.914 -0.134 0.000 2.448 55 V HA 0.440 4.560 4.120 -0.000 0.000 0.295 55 V C -1.275 174.693 176.094 -0.210 0.000 1.025 55 V CA -0.724 61.555 62.300 -0.034 0.000 0.859 55 V CB 0.654 32.521 31.823 0.074 0.000 0.988 55 V HN 0.613 nan 8.190 nan 0.000 0.431 56 Y N 2.298 122.616 120.300 0.031 0.000 2.468 56 Y HA 0.571 5.121 4.550 -0.000 0.000 0.342 56 Y C 0.352 176.265 175.900 0.022 0.000 1.021 56 Y CA -1.062 57.048 58.100 0.018 0.000 1.079 56 Y CB 1.575 40.028 38.460 -0.012 0.000 1.226 56 Y HN 0.824 nan 8.280 nan 0.000 0.460 57 D N -0.193 120.316 120.400 0.182 0.000 2.507 57 D HA 0.236 4.876 4.640 -0.000 0.000 0.280 57 D C 1.431 177.778 176.300 0.078 0.000 1.219 57 D CA -0.408 53.659 54.000 0.111 0.000 1.085 57 D CB 0.072 40.928 40.800 0.093 0.000 1.134 57 D HN 0.628 nan 8.370 nan 0.000 0.583 58 G N -1.274 107.553 108.800 0.046 0.000 2.509 58 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 58 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 58 G C 0.893 175.777 174.900 -0.027 0.000 1.124 58 G CA 0.187 45.295 45.100 0.013 0.000 0.776 58 G HN 0.451 nan 8.290 nan 0.000 0.547 59 N N 0.326 118.996 118.700 -0.051 0.000 2.280 59 N HA 0.127 4.866 4.740 -0.000 0.000 0.192 59 N C 1.558 176.829 175.510 -0.399 0.000 1.109 59 N CA 0.749 53.689 53.050 -0.183 0.000 0.855 59 N CB 0.646 39.062 38.487 -0.119 0.000 0.974 59 N HN 0.356 nan 8.380 nan 0.000 0.482 60 G N 0.707 109.385 108.800 -0.205 0.000 2.143 60 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.249 60 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.249 60 G C -0.358 174.553 174.900 0.018 0.000 0.981 60 G CA 0.007 45.026 45.100 -0.135 0.000 0.665 60 G HN 0.542 nan 8.290 nan 0.000 0.528 61 H N -0.823 118.354 119.070 0.178 0.000 2.472 61 H HA 0.600 5.156 4.556 -0.000 0.000 0.335 61 H C 0.870 176.240 175.328 0.070 0.000 1.136 61 H CA -1.046 55.077 56.048 0.126 0.000 1.264 61 H CB 1.201 30.999 29.762 0.061 0.000 1.486 61 H HN 0.158 nan 8.280 nan 0.000 0.517 62 L N 2.732 124.006 121.223 0.086 0.000 2.455 62 L HA 0.041 4.381 4.340 -0.000 0.000 0.272 62 L C -0.295 176.508 176.870 -0.112 0.000 1.174 62 L CA -0.372 54.376 54.840 -0.153 0.000 0.869 62 L CB 0.513 42.454 42.059 -0.197 0.000 1.130 62 L HN 0.383 nan 8.230 nan 0.000 0.474 63 V N 5.488 125.327 119.914 -0.126 0.000 2.339 63 V HA 0.173 4.292 4.120 -0.000 0.000 0.261 63 V C 1.054 177.078 176.094 -0.117 0.000 1.058 63 V CA -0.204 62.048 62.300 -0.080 0.000 0.897 63 V CB 0.632 32.444 31.823 -0.018 0.000 1.052 63 V HN 0.706 nan 8.190 nan 0.000 0.480 64 R N 2.309 122.667 120.500 -0.236 0.000 2.356 64 R HA 0.099 4.439 4.340 -0.000 0.000 0.234 64 R C 0.084 176.280 176.300 -0.173 0.000 0.929 64 R CA 0.310 56.198 56.100 -0.354 0.000 1.084 64 R CB 0.153 29.914 30.300 -0.898 0.000 1.105 64 R HN 0.870 nan 8.270 nan 0.000 0.515 65 D N -1.133 119.265 120.400 -0.005 0.000 2.620 65 D HA -0.026 4.614 4.640 -0.000 0.000 0.260 65 D C -0.035 176.336 176.300 0.119 0.000 1.367 65 D CA -0.419 53.662 54.000 0.135 0.000 0.805 65 D CB 0.081 40.942 40.800 0.102 0.000 1.096 65 D HN -0.056 nan 8.370 nan 0.000 0.488 66 S N -0.130 115.674 115.700 0.174 0.000 2.580 66 S HA 0.554 5.024 4.470 -0.000 0.000 0.274 66 S C -0.389 174.425 174.600 0.356 0.000 1.329 66 S CA -0.798 57.521 58.200 0.198 0.000 1.036 66 S CB 0.867 64.146 63.200 0.132 0.000 0.919 66 S HN 0.228 nan 8.310 nan 0.000 0.515 67 F N 2.300 122.351 119.950 0.168 0.000 2.518 67 F HA 0.726 5.253 4.527 -0.000 0.000 0.323 67 F C -1.861 174.050 175.800 0.185 0.000 1.129 67 F CA -1.288 56.832 58.000 0.200 0.000 0.920 67 F CB 1.179 40.267 39.000 0.147 0.000 1.160 67 F HN 0.546 nan 8.300 nan 0.000 0.440 68 L N 5.084 125.894 121.223 -0.688 0.000 2.362 68 L HA 0.541 4.880 4.340 -0.000 0.000 0.271 68 L C -0.846 175.571 176.870 -0.756 0.000 1.002 68 L CA -0.516 53.971 54.840 -0.588 0.000 0.818 68 L CB 2.199 43.885 42.059 -0.623 0.000 1.298 68 L HN 0.546 nan 8.230 nan 0.000 0.420 69 E N 1.747 121.718 120.200 -0.381 0.000 2.210 69 E HA 0.661 5.011 4.350 -0.000 0.000 0.266 69 E C -1.210 175.290 176.600 -0.168 0.000 0.883 69 E CA -0.797 55.421 56.400 -0.302 0.000 0.761 69 E CB 2.873 32.617 29.700 0.074 0.000 1.156 69 E HN 0.417 nan 8.360 nan 0.000 0.412 70 V N 0.053 119.796 119.914 -0.284 0.000 2.715 70 V HA 0.632 4.752 4.120 -0.000 0.000 0.310 70 V C -0.929 175.283 176.094 0.197 0.000 1.054 70 V CA -0.865 61.397 62.300 -0.063 0.000 0.928 70 V CB 2.021 33.757 31.823 -0.145 0.000 1.007 70 V HN 0.802 nan 8.190 nan 0.000 0.437 71 W N 5.768 127.135 121.300 0.112 0.000 2.756 71 W HA 0.639 5.299 4.660 0.000 0.000 0.333 71 W C -1.275 175.393 176.519 0.247 0.000 1.025 71 W CA -0.461 57.038 57.345 0.256 0.000 1.246 71 W CB 2.060 31.705 29.460 0.308 0.000 1.358 71 W HN 1.020 nan 8.180 nan 0.000 0.444 72 Q N 3.788 123.472 119.800 -0.193 0.000 2.501 72 Q HA 0.824 5.163 4.340 -0.000 0.000 0.288 72 Q C -1.403 174.228 176.000 -0.615 0.000 1.051 72 Q CA -0.973 54.651 55.803 -0.298 0.000 0.788 72 Q CB 2.136 30.790 28.738 -0.140 0.000 1.469 72 Q HN 0.337 nan 8.270 nan 0.000 0.416 73 A N 0.903 123.204 122.820 -0.865 0.000 2.252 73 A HA 0.540 4.860 4.320 -0.000 0.000 0.305 73 A C -0.503 176.771 177.584 -0.517 0.000 1.097 73 A CA -0.110 51.344 52.037 -0.972 0.000 0.849 73 A CB 0.248 18.581 19.000 -1.112 0.000 1.142 73 A HN 0.885 nan 8.150 nan 0.000 0.499 74 D N -0.176 119.920 120.400 -0.507 0.000 2.425 74 D HA 0.409 5.049 4.640 -0.000 0.000 0.274 74 D C 1.147 177.100 176.300 -0.578 0.000 1.242 74 D CA 0.209 53.746 54.000 -0.772 0.000 1.060 74 D CB 0.003 40.398 40.800 -0.674 0.000 1.112 74 D HN 0.447 nan 8.370 nan 0.000 0.561 75 A N -0.700 121.792 122.820 -0.547 0.000 2.019 75 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 75 A C 1.537 178.959 177.584 -0.269 0.000 1.164 75 A CA 1.096 52.910 52.037 -0.371 0.000 0.644 75 A CB -0.717 18.091 19.000 -0.319 0.000 0.805 75 A HN 0.509 nan 8.150 nan 0.000 0.449 76 N N -0.721 117.828 118.700 -0.251 0.000 2.336 76 N HA 0.170 4.910 4.740 -0.000 0.000 0.189 76 N C 0.968 176.371 175.510 -0.178 0.000 1.113 76 N CA 0.923 53.866 53.050 -0.179 0.000 0.858 76 N CB 0.306 38.709 38.487 -0.139 0.000 0.970 76 N HN 0.611 nan 8.380 nan 0.000 0.471 77 G N 1.012 109.664 108.800 -0.247 0.000 2.212 77 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.255 77 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.255 77 G C -0.448 174.302 174.900 -0.251 0.000 1.062 77 G CA -0.184 44.760 45.100 -0.259 0.000 0.815 77 G HN 0.382 nan 8.290 nan 0.000 0.497 78 E N -0.969 119.066 120.200 -0.274 0.000 2.222 78 E HA 0.500 4.850 4.350 -0.000 0.000 0.267 78 E C -0.833 175.618 176.600 -0.248 0.000 0.884 78 E CA -0.974 55.322 56.400 -0.173 0.000 0.764 78 E CB 1.354 31.008 29.700 -0.076 0.000 1.169 78 E HN 0.273 nan 8.360 nan 0.000 0.413 79 Y N 2.121 122.379 120.300 -0.069 0.000 2.452 79 Y HA 0.054 4.604 4.550 0.000 0.000 0.348 79 Y C 0.297 176.207 175.900 0.016 0.000 0.985 79 Y CA -0.452 57.579 58.100 -0.116 0.000 1.214 79 Y CB 0.778 39.212 38.460 -0.043 0.000 1.136 79 Y HN 0.199 nan 8.280 nan 0.000 0.523 80 Q N 4.308 124.187 119.800 0.133 0.000 2.490 80 Q HA 0.024 4.364 4.340 -0.000 0.000 0.226 80 Q C 0.457 176.657 176.000 0.333 0.000 1.132 80 Q CA -0.155 55.766 55.803 0.197 0.000 0.928 80 Q CB 0.602 29.445 28.738 0.174 0.000 1.299 80 Q HN 0.815 nan 8.270 nan 0.000 0.528 81 D N 0.652 121.288 120.400 0.394 0.000 2.194 81 D HA -0.086 4.554 4.640 -0.000 0.000 0.204 81 D C 0.294 176.770 176.300 0.292 0.000 0.964 81 D CA 0.241 54.509 54.000 0.447 0.000 0.846 81 D CB 0.138 41.136 40.800 0.329 0.000 0.962 81 D HN 0.291 nan 8.370 nan 0.000 0.490 82 A N 0.630 123.578 122.820 0.213 0.000 2.666 82 A HA 0.150 4.470 4.320 -0.000 0.000 0.301 82 A C -0.781 176.909 177.584 0.176 0.000 1.470 82 A CA -0.446 51.689 52.037 0.163 0.000 1.159 82 A CB -1.256 17.810 19.000 0.110 0.000 1.116 82 A HN 0.276 nan 8.150 nan 0.000 0.548 83 Y N 3.554 123.914 120.300 0.099 0.000 2.496 83 Y HA 0.283 4.833 4.550 -0.000 0.000 0.334 83 Y C 0.265 176.211 175.900 0.078 0.000 1.080 83 Y CA 0.795 58.957 58.100 0.104 0.000 1.355 83 Y CB 0.299 38.827 38.460 0.112 0.000 1.193 83 Y HN 0.717 nan 8.280 nan 0.000 0.523 84 N N 5.454 123.978 118.700 -0.292 0.000 2.371 84 N HA 0.165 4.904 4.740 -0.000 0.000 0.280 84 N C -0.335 175.000 175.510 -0.293 0.000 1.084 84 N CA -0.500 52.456 53.050 -0.156 0.000 0.892 84 N CB 1.432 39.886 38.487 -0.055 0.000 1.653 84 N HN 0.813 nan 8.380 nan 0.000 0.480 85 L N 1.783 122.917 121.223 -0.147 0.000 2.478 85 L HA 0.096 4.435 4.340 -0.000 0.000 0.223 85 L C 1.314 178.146 176.870 -0.063 0.000 1.140 85 L CA 0.804 55.580 54.840 -0.107 0.000 0.842 85 L CB 0.087 42.150 42.059 0.007 0.000 0.953 85 L HN 0.567 nan 8.230 nan 0.000 0.452 86 E N -0.466 119.705 120.200 -0.048 0.000 2.442 86 E HA -0.007 4.343 4.350 -0.000 0.000 0.195 86 E C 0.172 176.758 176.600 -0.023 0.000 1.030 86 E CA -0.199 56.189 56.400 -0.021 0.000 0.869 86 E CB 0.217 29.913 29.700 -0.006 0.000 0.857 86 E HN 0.412 nan 8.360 nan 0.000 0.505 87 N N 0.525 119.194 118.700 -0.052 0.000 2.482 87 N HA 0.046 4.785 4.740 -0.000 0.000 0.260 87 N C 0.566 176.073 175.510 -0.006 0.000 1.236 87 N CA 0.176 53.207 53.050 -0.031 0.000 0.938 87 N CB 1.112 39.562 38.487 -0.062 0.000 1.128 87 N HN 0.013 nan 8.380 nan 0.000 0.448 88 A N 1.220 124.066 122.820 0.044 0.000 1.929 88 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 88 A C 0.334 178.013 177.584 0.158 0.000 1.176 88 A CA 1.110 53.201 52.037 0.090 0.000 0.628 88 A CB -0.167 18.890 19.000 0.096 0.000 0.816 88 A HN 0.572 nan 8.150 nan 0.000 0.444 89 F N -0.277 119.652 119.950 -0.034 0.000 2.569 89 F HA 0.525 5.051 4.527 -0.000 0.000 0.312 89 F C -1.395 174.377 175.800 -0.047 0.000 1.109 89 F CA -1.317 56.656 58.000 -0.046 0.000 0.919 89 F CB 1.527 40.486 39.000 -0.069 0.000 1.211 89 F HN -0.042 nan 8.300 nan 0.000 0.446 90 N N 3.039 121.233 118.700 -0.843 0.000 2.314 90 N HA 0.205 4.945 4.740 -0.000 0.000 0.294 90 N C -0.177 174.863 175.510 -0.783 0.000 1.029 90 N CA -0.348 52.384 53.050 -0.530 0.000 0.845 90 N CB 2.222 40.482 38.487 -0.378 0.000 1.321 90 N HN 0.568 nan 8.380 nan 0.000 0.481 91 S N 0.762 116.319 115.700 -0.238 0.000 2.522 91 S HA 0.072 4.542 4.470 -0.000 0.000 0.227 91 S C 0.193 174.893 174.600 0.167 0.000 0.986 91 S CA 0.439 58.536 58.200 -0.171 0.000 0.929 91 S CB -0.082 62.910 63.200 -0.346 0.000 0.769 91 S HN 0.490 nan 8.310 nan 0.000 0.529 92 F N 0.785 120.912 119.950 0.295 0.000 2.492 92 F HA 0.691 5.218 4.527 -0.000 0.000 0.327 92 F C 0.285 176.236 175.800 0.252 0.000 1.079 92 F CA -0.499 57.746 58.000 0.409 0.000 0.967 92 F CB 1.473 40.740 39.000 0.445 0.000 1.169 92 F HN -0.010 nan 8.300 nan 0.000 0.472 93 G N 4.279 112.696 108.800 -0.638 0.000 2.646 93 G HA2 0.582 4.542 3.960 -0.000 0.000 0.291 93 G HA3 0.582 4.542 3.960 -0.000 0.000 0.291 93 G C -2.062 172.400 174.900 -0.730 0.000 1.445 93 G CA -1.124 43.694 45.100 -0.470 0.000 0.814 93 G HN 0.636 nan 8.290 nan 0.000 0.495 94 R N -0.191 120.046 120.500 -0.438 0.000 2.686 94 R HA 0.814 5.154 4.340 -0.000 0.000 0.283 94 R C -1.110 174.844 176.300 -0.577 0.000 0.978 94 R CA -0.769 55.087 56.100 -0.407 0.000 0.897 94 R CB 2.388 32.704 30.300 0.026 0.000 1.192 94 R HN 0.595 nan 8.270 nan 0.000 0.457 95 T N -0.214 113.964 114.554 -0.627 0.000 2.812 95 T HA 0.832 5.182 4.350 -0.000 0.000 0.294 95 T C -1.707 172.847 174.700 -0.244 0.000 1.159 95 T CA -0.388 61.288 62.100 -0.707 0.000 1.008 95 T CB 1.985 70.549 68.868 -0.506 0.000 1.289 95 T HN 0.752 nan 8.240 nan 0.000 0.514 96 A N 0.944 123.790 122.820 0.044 0.000 2.610 96 A HA 0.785 5.105 4.320 -0.000 0.000 0.291 96 A C -0.561 177.205 177.584 0.303 0.000 1.086 96 A CA -0.464 51.753 52.037 0.301 0.000 0.677 96 A CB 1.258 20.587 19.000 0.549 0.000 1.278 96 A HN 1.147 nan 8.150 nan 0.000 0.414 97 T N -0.397 114.344 114.554 0.312 0.000 2.770 97 T HA 0.686 5.035 4.350 -0.000 0.000 0.283 97 T C 0.157 174.987 174.700 0.217 0.000 0.988 97 T CA 0.200 62.441 62.100 0.235 0.000 0.957 97 T CB 0.824 69.805 68.868 0.188 0.000 0.930 97 T HN 1.494 nan 8.240 nan 0.000 0.443 98 T N 0.231 114.878 114.554 0.155 0.000 2.889 98 T HA 0.551 4.901 4.350 -0.000 0.000 0.278 98 T C 0.562 175.338 174.700 0.127 0.000 0.995 98 T CA -0.967 61.247 62.100 0.190 0.000 0.966 98 T CB 0.697 69.655 68.868 0.150 0.000 1.237 98 T HN 0.350 nan 8.240 nan 0.000 0.591 99 F N 0.483 120.503 119.950 0.117 0.000 2.407 99 F HA 0.069 4.596 4.527 -0.000 0.000 0.299 99 F C 2.163 178.003 175.800 0.066 0.000 1.097 99 F CA 0.765 58.818 58.000 0.087 0.000 1.422 99 F CB -0.007 39.045 39.000 0.087 0.000 1.067 99 F HN 0.544 nan 8.300 nan 0.000 0.539 100 D N -0.198 120.336 120.400 0.224 0.000 2.201 100 D HA 0.103 4.743 4.640 -0.000 0.000 0.209 100 D C 0.886 177.245 176.300 0.099 0.000 0.961 100 D CA 0.810 54.895 54.000 0.142 0.000 0.861 100 D CB -0.029 40.843 40.800 0.121 0.000 0.997 100 D HN 0.082 nan 8.370 nan 0.000 0.486 101 A N 0.675 123.553 122.820 0.098 0.000 2.536 101 A HA 0.538 4.858 4.320 -0.000 0.000 0.329 101 A C 0.957 178.575 177.584 0.056 0.000 1.321 101 A CA -0.465 51.617 52.037 0.075 0.000 0.804 101 A CB 0.823 19.883 19.000 0.100 0.000 1.126 101 A HN 0.089 nan 8.150 nan 0.000 0.480 102 G N 0.754 109.559 108.800 0.008 0.000 3.155 102 G HA2 0.256 4.215 3.960 -0.000 0.000 0.213 102 G HA3 0.256 4.215 3.960 -0.000 0.000 0.213 102 G C 0.276 175.153 174.900 -0.039 0.000 1.196 102 G CA 0.296 45.373 45.100 -0.039 0.000 0.846 102 G HN 0.677 nan 8.290 nan 0.000 0.516 103 E N 0.713 120.908 120.200 -0.009 0.000 2.246 103 E HA 0.326 4.676 4.350 -0.000 0.000 0.266 103 E C -0.288 176.323 176.600 0.018 0.000 0.880 103 E CA -1.307 55.053 56.400 -0.067 0.000 0.762 103 E CB 1.275 30.908 29.700 -0.112 0.000 1.180 103 E HN 0.292 nan 8.360 nan 0.000 0.416 104 W N 3.378 124.671 121.300 -0.012 0.000 2.303 104 W HA 0.541 5.201 4.660 0.000 0.000 0.334 104 W C -0.775 175.715 176.519 -0.047 0.000 1.197 104 W CA -0.584 56.746 57.345 -0.025 0.000 1.262 104 W CB 0.568 30.005 29.460 -0.038 0.000 1.153 104 W HN 0.476 nan 8.180 nan 0.000 0.596 105 T N 0.502 115.189 114.554 0.222 0.000 2.906 105 T HA 0.711 5.061 4.350 -0.000 0.000 0.295 105 T C -1.520 173.223 174.700 0.071 0.000 1.061 105 T CA -0.889 61.238 62.100 0.045 0.000 1.000 105 T CB 2.267 71.107 68.868 -0.047 0.000 1.103 105 T HN 0.477 nan 8.240 nan 0.000 0.486 106 L N 1.774 122.974 121.223 -0.037 0.000 2.493 106 L HA 0.459 4.799 4.340 -0.000 0.000 0.265 106 L C -1.386 175.371 176.870 -0.188 0.000 0.954 106 L CA -0.441 54.371 54.840 -0.046 0.000 0.844 106 L CB 1.964 44.111 42.059 0.147 0.000 1.302 106 L HN 0.845 nan 8.230 nan 0.000 0.405 107 H N 3.299 122.403 119.070 0.056 0.000 2.595 107 H HA 0.618 5.174 4.556 -0.000 0.000 0.313 107 H C -0.547 174.834 175.328 0.088 0.000 1.023 107 H CA -0.214 55.886 56.048 0.086 0.000 1.218 107 H CB 1.851 31.665 29.762 0.086 0.000 1.403 107 H HN 0.637 nan 8.280 nan 0.000 0.477 108 T N 1.589 116.255 114.554 0.188 0.000 2.645 108 T HA 0.440 4.790 4.350 -0.000 0.000 0.300 108 T C -0.911 173.828 174.700 0.064 0.000 1.210 108 T CA -0.491 61.718 62.100 0.182 0.000 1.034 108 T CB 1.114 70.093 68.868 0.185 0.000 1.537 108 T HN 0.350 nan 8.240 nan 0.000 0.492 109 V N 0.074 119.990 119.914 0.003 0.000 2.994 109 V HA 0.727 4.847 4.120 -0.000 0.000 0.318 109 V C -0.096 175.877 176.094 -0.202 0.000 1.085 109 V CA -1.071 61.089 62.300 -0.233 0.000 0.998 109 V CB 1.415 32.951 31.823 -0.479 0.000 1.063 109 V HN 0.943 nan 8.190 nan 0.000 0.447 110 K N 3.403 123.644 120.400 -0.264 0.000 2.379 110 K HA 0.358 4.678 4.320 -0.000 0.000 0.284 110 K C -2.300 174.082 176.600 -0.364 0.000 1.044 110 K CA -1.570 54.487 56.287 -0.383 0.000 0.974 110 K CB 0.722 32.936 32.500 -0.478 0.000 0.962 110 K HN 0.690 nan 8.250 nan 0.000 0.474 111 P HA 0.047 nan 4.420 nan 0.000 0.271 111 P C -0.145 176.976 177.300 -0.298 0.000 1.218 111 P CA -0.322 62.582 63.100 -0.325 0.000 0.780 111 P CB 1.007 32.526 31.700 -0.300 0.000 0.901 112 G N 1.190 109.808 108.800 -0.305 0.000 2.588 112 G HA2 0.373 4.333 3.960 -0.000 0.000 0.281 112 G HA3 0.373 4.333 3.960 -0.000 0.000 0.281 112 G C -0.483 174.305 174.900 -0.186 0.000 1.236 112 G CA -0.632 44.332 45.100 -0.228 0.000 0.969 112 G HN 0.362 nan 8.290 nan 0.000 0.504 113 V N 0.274 120.119 119.914 -0.115 0.000 2.530 113 V HA 0.368 4.488 4.120 -0.000 0.000 0.282 113 V C 0.577 176.644 176.094 -0.045 0.000 1.048 113 V CA -0.348 61.921 62.300 -0.052 0.000 0.997 113 V CB 0.681 32.492 31.823 -0.020 0.000 0.987 113 V HN 0.663 nan 8.190 nan 0.000 0.477 114 V N 2.234 122.152 119.914 0.006 0.000 2.769 114 V HA 0.712 4.832 4.120 -0.000 0.000 0.312 114 V C -0.341 175.801 176.094 0.080 0.000 1.061 114 V CA -1.079 61.249 62.300 0.046 0.000 0.931 114 V CB 2.014 33.903 31.823 0.109 0.000 1.010 114 V HN 0.698 nan 8.190 nan 0.000 0.433 115 N N 2.960 121.698 118.700 0.064 0.000 2.495 115 N HA 0.397 5.136 4.740 -0.000 0.000 0.280 115 N C -0.098 175.441 175.510 0.048 0.000 1.168 115 N CA -0.443 52.636 53.050 0.048 0.000 0.978 115 N CB 0.875 39.380 38.487 0.030 0.000 1.191 115 N HN 1.028 nan 8.380 nan 0.000 0.497 116 N N -0.509 118.205 118.700 0.024 0.000 2.431 116 N HA 0.260 5.000 4.740 -0.000 0.000 0.289 116 N C 0.674 176.185 175.510 0.001 0.000 1.277 116 N CA -0.337 52.714 53.050 0.003 0.000 0.972 116 N CB -0.257 38.218 38.487 -0.021 0.000 1.143 116 N HN 0.404 nan 8.380 nan 0.000 0.578 117 A N -0.778 122.035 122.820 -0.011 0.000 1.972 117 A HA 0.055 4.375 4.320 -0.000 0.000 0.219 117 A C 1.988 179.571 177.584 -0.003 0.000 1.169 117 A CA 2.034 54.066 52.037 -0.008 0.000 0.635 117 A CB -1.362 17.629 19.000 -0.015 0.000 0.810 117 A HN 0.866 nan 8.150 nan 0.000 0.446 118 A N -1.998 120.819 122.820 -0.005 0.000 2.238 118 A HA 0.411 4.730 4.320 -0.000 0.000 0.208 118 A C 1.793 179.378 177.584 0.001 0.000 1.177 118 A CA 1.193 53.229 52.037 -0.002 0.000 0.804 118 A CB -0.866 18.131 19.000 -0.005 0.000 0.823 118 A HN 1.866 nan 8.150 nan 0.000 0.482 119 G N -1.678 107.124 108.800 0.004 0.000 2.157 119 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.248 119 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.248 119 G C 0.152 175.057 174.900 0.008 0.000 0.979 119 G CA 0.139 45.243 45.100 0.007 0.000 0.650 119 G HN 0.793 nan 8.290 nan 0.000 0.529 120 V N 1.713 121.631 119.914 0.006 0.000 2.498 120 V HA 0.430 4.550 4.120 -0.000 0.000 0.279 120 V C -1.569 174.533 176.094 0.014 0.000 1.048 120 V CA -1.526 60.778 62.300 0.007 0.000 0.967 120 V CB 1.498 33.321 31.823 0.001 0.000 0.988 120 V HN 0.089 nan 8.190 nan 0.000 0.473 121 P HA 0.219 nan 4.420 nan 0.000 0.271 121 P C -0.381 176.946 177.300 0.045 0.000 1.220 121 P CA 0.191 63.310 63.100 0.031 0.000 0.768 121 P CB 0.417 32.132 31.700 0.025 0.000 0.848 122 M N 2.181 121.825 119.600 0.072 0.000 2.423 122 M HA 0.523 5.003 4.480 -0.000 0.000 0.335 122 M C 0.478 176.881 176.300 0.171 0.000 1.177 122 M CA -0.836 54.526 55.300 0.103 0.000 1.038 122 M CB 1.713 34.365 32.600 0.087 0.000 1.641 122 M HN 0.292 nan 8.290 nan 0.000 0.455 123 A N 3.052 126.017 122.820 0.243 0.000 2.425 123 A HA 0.440 4.760 4.320 -0.000 0.000 0.242 123 A C -2.418 175.365 177.584 0.331 0.000 1.077 123 A CA -1.201 51.009 52.037 0.289 0.000 0.781 123 A CB -0.723 18.499 19.000 0.370 0.000 1.020 123 A HN 0.456 nan 8.150 nan 0.000 0.494 124 P HA 0.091 nan 4.420 nan 0.000 0.258 124 P C -0.620 176.771 177.300 0.151 0.000 1.187 124 P CA 1.028 64.207 63.100 0.133 0.000 0.767 124 P CB 0.090 31.831 31.700 0.069 0.000 0.770 125 H N 2.650 121.632 119.070 -0.147 0.000 2.946 125 H HA 0.615 5.171 4.556 -0.000 0.000 0.365 125 H C -1.227 173.950 175.328 -0.252 0.000 1.197 125 H CA -1.227 54.556 56.048 -0.441 0.000 1.131 125 H CB 1.249 30.530 29.762 -0.801 0.000 1.849 125 H HN 0.147 nan 8.280 nan 0.000 0.555 126 I N 2.148 122.550 120.570 -0.281 0.000 2.447 126 I HA 0.144 4.314 4.170 -0.000 0.000 0.287 126 I C -0.498 175.601 176.117 -0.030 0.000 1.023 126 I CA -0.781 60.421 61.300 -0.162 0.000 1.083 126 I CB 1.680 39.584 38.000 -0.160 0.000 1.245 126 I HN 0.415 nan 8.210 nan 0.000 0.434 127 N N 7.784 126.561 118.700 0.127 0.000 2.458 127 N HA 0.468 5.208 4.740 -0.000 0.000 0.270 127 N C -0.723 174.926 175.510 0.231 0.000 1.102 127 N CA -0.005 53.194 53.050 0.249 0.000 0.967 127 N CB 1.838 40.544 38.487 0.364 0.000 1.078 127 N HN 0.427 nan 8.380 nan 0.000 0.471 128 I N 0.835 121.547 120.570 0.236 0.000 2.474 128 I HA 0.214 4.384 4.170 -0.000 0.000 0.294 128 I C -0.030 176.231 176.117 0.240 0.000 1.005 128 I CA -0.564 60.839 61.300 0.171 0.000 1.113 128 I CB 1.836 39.903 38.000 0.111 0.000 1.289 128 I HN 0.224 nan 8.210 nan 0.000 0.436 129 S N 5.819 121.604 115.700 0.142 0.000 2.552 129 S HA 0.525 4.995 4.470 -0.000 0.000 0.314 129 S C -0.850 173.660 174.600 -0.150 0.000 1.099 129 S CA -0.427 57.792 58.200 0.031 0.000 1.070 129 S CB 1.438 64.736 63.200 0.163 0.000 0.998 129 S HN 0.371 nan 8.310 nan 0.000 0.474 130 L N 4.816 125.860 121.223 -0.298 0.000 2.296 130 L HA 0.748 5.087 4.340 -0.000 0.000 0.286 130 L C -1.712 174.928 176.870 -0.384 0.000 1.023 130 L CA -0.071 54.631 54.840 -0.230 0.000 0.812 130 L CB 0.119 42.102 42.059 -0.126 0.000 1.223 130 L HN 0.494 nan 8.230 nan 0.000 0.421 131 F N 4.229 124.198 119.950 0.032 0.000 2.577 131 F HA 0.939 5.465 4.527 -0.001 0.000 0.318 131 F C 0.285 176.134 175.800 0.081 0.000 1.065 131 F CA -0.086 57.968 58.000 0.090 0.000 0.929 131 F CB 2.027 41.166 39.000 0.230 0.000 1.237 131 F HN 0.743 nan 8.300 nan 0.000 0.468 132 A N 1.452 124.401 122.820 0.214 0.000 2.452 132 A HA 0.579 4.899 4.320 -0.000 0.000 0.294 132 A C -1.300 176.304 177.584 0.033 0.000 1.010 132 A CA -1.258 50.838 52.037 0.097 0.000 0.613 132 A CB 1.024 20.063 19.000 0.064 0.000 1.363 132 A HN 0.882 nan 8.150 nan 0.000 0.463 133 R N 0.253 120.745 120.500 -0.013 0.000 2.590 133 R HA 0.504 4.844 4.340 -0.000 0.000 0.274 133 R C 0.922 177.209 176.300 -0.021 0.000 1.061 133 R CA 0.755 56.833 56.100 -0.037 0.000 1.081 133 R CB 0.446 30.700 30.300 -0.076 0.000 0.984 133 R HN 2.578 nan 8.270 nan 0.000 0.448 134 G N 2.593 111.379 108.800 -0.024 0.000 2.217 134 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.246 134 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.246 134 G C 0.100 174.979 174.900 -0.034 0.000 0.990 134 G CA 0.120 45.206 45.100 -0.023 0.000 0.627 134 G HN 0.589 nan 8.290 nan 0.000 0.522 135 I N 2.086 122.637 120.570 -0.033 0.000 2.337 135 I HA 0.254 4.424 4.170 -0.000 0.000 0.285 135 I C 1.019 177.114 176.117 -0.036 0.000 1.041 135 I CA -0.946 60.317 61.300 -0.061 0.000 1.199 135 I CB 1.076 39.025 38.000 -0.084 0.000 1.370 135 I HN -0.051 nan 8.210 nan 0.000 0.470 136 N N 4.968 123.640 118.700 -0.047 0.000 2.120 136 N HA -0.011 4.729 4.740 -0.000 0.000 0.188 136 N C 0.396 175.898 175.510 -0.014 0.000 1.024 136 N CA 1.397 54.431 53.050 -0.026 0.000 0.852 136 N CB 0.561 39.027 38.487 -0.034 0.000 1.003 136 N HN 0.516 nan 8.380 nan 0.000 0.424 137 I N 1.710 122.241 120.570 -0.066 0.000 2.533 137 I HA 0.081 4.251 4.170 -0.000 0.000 0.290 137 I C -0.330 175.657 176.117 -0.217 0.000 1.056 137 I CA -0.923 60.329 61.300 -0.080 0.000 1.057 137 I CB 1.364 39.284 38.000 -0.133 0.000 1.240 137 I HN 0.157 nan 8.210 nan 0.000 0.423 138 H N 6.717 125.573 119.070 -0.357 0.000 3.016 138 H HA 0.116 4.672 4.556 -0.000 0.000 0.345 138 H C -1.287 173.634 175.328 -0.678 0.000 1.066 138 H CA -0.140 55.506 56.048 -0.670 0.000 1.390 138 H CB 0.301 29.314 29.762 -1.248 0.000 1.344 138 H HN 0.484 nan 8.280 nan 0.000 0.605 139 L N 3.768 124.608 121.223 -0.638 0.000 2.275 139 L HA 0.193 4.532 4.340 -0.000 0.000 0.288 139 L C 0.462 177.109 176.870 -0.372 0.000 1.046 139 L CA -0.504 53.959 54.840 -0.628 0.000 0.805 139 L CB 0.709 42.194 42.059 -0.957 0.000 1.193 139 L HN 0.555 nan 8.230 nan 0.000 0.426 140 H N 1.699 120.742 119.070 -0.046 0.000 2.489 140 H HA 0.439 4.995 4.556 -0.000 0.000 0.322 140 H C -0.270 175.323 175.328 0.443 0.000 1.091 140 H CA -0.083 56.091 56.048 0.210 0.000 1.291 140 H CB 2.112 31.984 29.762 0.183 0.000 1.436 140 H HN 0.518 nan 8.280 nan 0.000 0.480 141 T N 2.496 117.408 114.554 0.597 0.000 2.812 141 T HA 0.526 4.876 4.350 -0.000 0.000 0.294 141 T C -0.824 174.191 174.700 0.525 0.000 1.159 141 T CA -0.771 61.642 62.100 0.521 0.000 1.008 141 T CB 1.824 70.919 68.868 0.379 0.000 1.289 141 T HN 0.599 nan 8.240 nan 0.000 0.514 142 R N 1.154 121.947 120.500 0.489 0.000 2.686 142 R HA 0.600 4.940 4.340 -0.000 0.000 0.283 142 R C -1.291 174.968 176.300 -0.069 0.000 0.978 142 R CA -0.823 55.416 56.100 0.232 0.000 0.897 142 R CB 2.057 32.521 30.300 0.273 0.000 1.192 142 R HN 0.533 nan 8.270 nan 0.000 0.457 143 L N 3.416 124.359 121.223 -0.467 0.000 2.287 143 L HA 0.479 4.819 4.340 -0.000 0.000 0.287 143 L C -1.439 174.904 176.870 -0.879 0.000 1.022 143 L CA -0.496 53.772 54.840 -0.955 0.000 0.814 143 L CB 0.516 41.909 42.059 -1.110 0.000 1.217 143 L HN 0.569 nan 8.230 nan 0.000 0.420 144 Y N 3.596 123.527 120.300 -0.614 0.000 2.602 144 Y HA 0.549 5.099 4.550 -0.000 0.000 0.330 144 Y C -0.585 174.903 175.900 -0.687 0.000 1.114 144 Y CA -0.331 57.471 58.100 -0.497 0.000 1.182 144 Y CB 1.740 40.111 38.460 -0.147 0.000 1.305 144 Y HN 0.362 nan 8.280 nan 0.000 0.502 145 F N 0.631 120.600 119.950 0.032 0.000 2.469 145 F HA 0.228 4.755 4.527 -0.000 0.000 0.332 145 F C 0.880 176.728 175.800 0.080 0.000 1.103 145 F CA -1.114 56.844 58.000 -0.070 0.000 0.979 145 F CB 1.117 39.939 39.000 -0.298 0.000 1.137 145 F HN 0.544 nan 8.300 nan 0.000 0.463 146 D N -0.084 120.504 120.400 0.313 0.000 2.269 146 D HA -0.172 4.468 4.640 -0.000 0.000 0.208 146 D C 0.898 177.320 176.300 0.202 0.000 0.963 146 D CA 0.966 55.103 54.000 0.227 0.000 0.864 146 D CB -0.501 40.417 40.800 0.196 0.000 0.936 146 D HN 0.576 nan 8.370 nan 0.000 0.505 147 D N 0.103 120.657 120.400 0.255 0.000 2.319 147 D HA -0.063 4.577 4.640 -0.000 0.000 0.230 147 D C 0.421 176.797 176.300 0.127 0.000 1.094 147 D CA 0.080 54.185 54.000 0.174 0.000 0.856 147 D CB -0.146 40.766 40.800 0.186 0.000 0.915 147 D HN 0.134 nan 8.370 nan 0.000 0.517 148 E N 0.033 120.322 120.200 0.149 0.000 2.869 148 E HA 0.292 4.642 4.350 -0.000 0.000 0.207 148 E C 1.160 177.823 176.600 0.105 0.000 0.986 148 E CA -0.230 56.242 56.400 0.120 0.000 1.131 148 E CB 1.008 30.808 29.700 0.165 0.000 1.098 148 E HN 0.285 nan 8.360 nan 0.000 0.459 149 A N 0.682 123.553 122.820 0.085 0.000 1.986 149 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 149 A C 2.092 179.697 177.584 0.035 0.000 1.171 149 A CA 1.424 53.494 52.037 0.055 0.000 0.640 149 A CB -0.175 18.854 19.000 0.047 0.000 0.811 149 A HN 0.229 nan 8.150 nan 0.000 0.451 150 Q N -1.032 118.790 119.800 0.036 0.000 2.046 150 Q HA -0.067 4.272 4.340 -0.000 0.000 0.200 150 Q C 2.462 178.477 176.000 0.025 0.000 0.975 150 Q CA 1.361 57.178 55.803 0.025 0.000 0.836 150 Q CB -0.313 28.438 28.738 0.022 0.000 0.896 150 Q HN 0.696 nan 8.270 nan 0.000 0.428 151 A N 1.215 124.060 122.820 0.042 0.000 1.968 151 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 151 A C 1.670 179.284 177.584 0.049 0.000 1.169 151 A CA 1.125 53.193 52.037 0.052 0.000 0.638 151 A CB -0.313 18.732 19.000 0.075 0.000 0.812 151 A HN 0.266 nan 8.150 nan 0.000 0.446 152 N N 0.756 119.481 118.700 0.042 0.000 2.223 152 N HA -0.079 4.661 4.740 -0.000 0.000 0.185 152 N C 1.636 177.100 175.510 -0.077 0.000 1.016 152 N CA 1.422 54.451 53.050 -0.035 0.000 0.863 152 N CB -0.434 38.027 38.487 -0.044 0.000 0.983 152 N HN 0.482 nan 8.380 nan 0.000 0.429 153 A N 0.532 123.331 122.820 -0.035 0.000 2.067 153 A HA 0.009 4.328 4.320 -0.000 0.000 0.217 153 A C 1.730 179.297 177.584 -0.028 0.000 1.156 153 A CA 0.877 52.893 52.037 -0.035 0.000 0.683 153 A CB 0.119 19.108 19.000 -0.018 0.000 0.808 153 A HN 0.053 nan 8.150 nan 0.000 0.455 154 K N -0.939 119.451 120.400 -0.016 0.000 2.353 154 K HA 0.108 4.428 4.320 -0.000 0.000 0.195 154 K C 0.355 176.950 176.600 -0.009 0.000 1.031 154 K CA -0.031 56.251 56.287 -0.008 0.000 1.079 154 K CB -0.943 31.559 32.500 0.003 0.000 0.857 154 K HN 0.380 nan 8.250 nan 0.000 0.535 155 C N 5.700 124.991 119.300 -0.016 0.000 2.648 155 C HA 0.084 4.544 4.460 -0.000 0.000 0.406 155 C C -0.668 174.303 174.990 -0.032 0.000 1.406 155 C CA -1.474 57.538 59.018 -0.010 0.000 1.610 155 C CB 0.166 27.899 27.740 -0.010 0.000 2.451 155 C HN 0.297 nan 8.230 nan 0.000 0.608 156 P HA -0.079 nan 4.420 nan 0.000 0.225 156 P C 1.299 178.571 177.300 -0.047 0.000 1.148 156 P CA 1.310 64.391 63.100 -0.031 0.000 0.779 156 P CB 0.156 31.841 31.700 -0.026 0.000 0.780 157 V N -0.356 119.519 119.914 -0.066 0.000 2.500 157 V HA -0.088 4.032 4.120 -0.000 0.000 0.243 157 V C 2.505 178.570 176.094 -0.048 0.000 1.039 157 V CA 0.842 63.081 62.300 -0.103 0.000 1.053 157 V CB -0.990 30.715 31.823 -0.197 0.000 0.695 157 V HN 0.007 nan 8.190 nan 0.000 0.463 158 L N 0.764 121.943 121.223 -0.074 0.000 2.201 158 L HA 0.001 4.341 4.340 -0.000 0.000 0.212 158 L C 1.918 178.752 176.870 -0.061 0.000 1.105 158 L CA 1.677 56.444 54.840 -0.121 0.000 0.775 158 L CB -0.859 40.975 42.059 -0.376 0.000 0.913 158 L HN 0.307 nan 8.230 nan 0.000 0.440 159 N N -0.946 117.725 118.700 -0.049 0.000 2.461 159 N HA 0.016 4.756 4.740 -0.000 0.000 0.188 159 N C 1.590 177.099 175.510 -0.003 0.000 1.134 159 N CA 0.451 53.485 53.050 -0.028 0.000 0.878 159 N CB 0.152 38.622 38.487 -0.028 0.000 0.972 159 N HN 0.380 nan 8.380 nan 0.000 0.456 160 L N 0.360 121.591 121.223 0.014 0.000 2.492 160 L HA 0.185 4.525 4.340 -0.000 0.000 0.223 160 L C 0.416 177.323 176.870 0.062 0.000 1.132 160 L CA 0.238 55.100 54.840 0.037 0.000 0.850 160 L CB 0.124 42.208 42.059 0.042 0.000 0.966 160 L HN -0.020 nan 8.230 nan 0.000 0.454 161 I N 0.286 120.895 120.570 0.066 0.000 2.294 161 I HA -0.022 4.147 4.170 -0.000 0.000 0.295 161 I C 1.297 177.427 176.117 0.022 0.000 1.098 161 I CA -0.014 61.322 61.300 0.060 0.000 1.277 161 I CB 0.809 38.845 38.000 0.060 0.000 1.434 161 I HN 0.157 nan 8.210 nan 0.000 0.498 162 E N 3.798 124.010 120.200 0.020 0.000 2.086 162 E HA -0.228 4.122 4.350 -0.000 0.000 0.205 162 E C 0.400 176.999 176.600 -0.001 0.000 1.027 162 E CA 1.329 57.734 56.400 0.008 0.000 0.830 162 E CB 0.126 29.832 29.700 0.009 0.000 0.751 162 E HN 0.559 nan 8.360 nan 0.000 0.456 163 Q N -0.276 119.521 119.800 -0.006 0.000 2.296 163 Q HA 0.112 4.452 4.340 -0.000 0.000 0.257 163 Q C -1.927 174.062 176.000 -0.018 0.000 0.942 163 Q CA -1.670 54.125 55.803 -0.013 0.000 0.939 163 Q CB 1.178 29.907 28.738 -0.016 0.000 1.198 163 Q HN 0.036 nan 8.270 nan 0.000 0.429 164 P HA -0.183 nan 4.420 nan 0.000 0.217 164 P C 0.762 178.047 177.300 -0.026 0.000 1.148 164 P CA 1.330 64.416 63.100 -0.023 0.000 0.828 164 P CB 0.506 32.195 31.700 -0.020 0.000 0.783 165 Q N -1.102 118.683 119.800 -0.025 0.000 2.224 165 Q HA -0.062 4.277 4.340 -0.000 0.000 0.203 165 Q C 2.047 178.025 176.000 -0.036 0.000 0.970 165 Q CA 1.160 56.947 55.803 -0.028 0.000 0.865 165 Q CB -0.366 28.356 28.738 -0.027 0.000 0.922 165 Q HN 0.266 nan 8.270 nan 0.000 0.445 166 R N -0.269 120.207 120.500 -0.040 0.000 2.240 166 R HA 0.110 4.450 4.340 -0.000 0.000 0.203 166 R C 1.868 178.136 176.300 -0.053 0.000 1.011 166 R CA 0.358 56.425 56.100 -0.055 0.000 1.007 166 R CB 0.119 30.383 30.300 -0.060 0.000 0.911 166 R HN 0.184 nan 8.270 nan 0.000 0.468 167 R N 0.893 121.368 120.500 -0.041 0.000 2.115 167 R HA -0.087 4.253 4.340 -0.000 0.000 0.226 167 R C 1.678 177.960 176.300 -0.030 0.000 1.100 167 R CA 1.073 57.146 56.100 -0.045 0.000 0.980 167 R CB -0.034 30.227 30.300 -0.065 0.000 0.875 167 R HN 0.302 nan 8.270 nan 0.000 0.445 168 E N -0.023 120.165 120.200 -0.020 0.000 2.265 168 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 168 E C 1.773 178.391 176.600 0.030 0.000 0.996 168 E CA 1.629 58.032 56.400 0.004 0.000 0.832 168 E CB -0.035 29.662 29.700 -0.005 0.000 0.756 168 E HN 0.449 nan 8.360 nan 0.000 0.491 169 T N -1.284 113.274 114.554 0.007 0.000 3.035 169 T HA -0.011 4.339 4.350 -0.000 0.000 0.268 169 T C 1.666 176.447 174.700 0.136 0.000 1.109 169 T CA 0.469 62.570 62.100 0.003 0.000 1.119 169 T CB -0.036 68.778 68.868 -0.090 0.000 0.900 169 T HN 0.093 nan 8.240 nan 0.000 0.503 170 L N -0.048 121.290 121.223 0.191 0.000 2.607 170 L HA 0.464 4.804 4.340 -0.000 0.000 0.228 170 L C 0.425 177.499 176.870 0.339 0.000 1.123 170 L CA -0.064 54.999 54.840 0.373 0.000 0.890 170 L CB 0.005 42.249 42.059 0.309 0.000 1.103 170 L HN 0.261 nan 8.230 nan 0.000 0.468 171 I N 0.904 121.621 120.570 0.244 0.000 2.304 171 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 171 I C 0.561 176.816 176.117 0.229 0.000 1.018 171 I CA -0.314 61.090 61.300 0.173 0.000 1.260 171 I CB 1.394 39.460 38.000 0.111 0.000 1.390 171 I HN -0.049 nan 8.210 nan 0.000 0.475 172 A N 5.407 128.324 122.820 0.161 0.000 2.363 172 A HA 0.637 4.957 4.320 -0.000 0.000 0.270 172 A C 0.321 178.079 177.584 0.291 0.000 1.121 172 A CA -0.555 51.635 52.037 0.254 0.000 0.800 172 A CB 0.342 19.409 19.000 0.111 0.000 1.052 172 A HN 0.729 nan 8.150 nan 0.000 0.493 173 K N 2.399 122.954 120.400 0.259 0.000 2.234 173 K HA 0.419 4.739 4.320 -0.000 0.000 0.282 173 K C 0.193 176.911 176.600 0.196 0.000 1.039 173 K CA -0.446 55.963 56.287 0.203 0.000 0.928 173 K CB 0.352 32.922 32.500 0.116 0.000 1.039 173 K HN 0.888 nan 8.250 nan 0.000 0.470 174 R N 1.400 121.984 120.500 0.140 0.000 2.389 174 R HA 0.431 4.771 4.340 -0.000 0.000 0.295 174 R C 0.018 176.255 176.300 -0.106 0.000 1.075 174 R CA 0.286 56.322 56.100 -0.108 0.000 1.005 174 R CB -0.224 30.009 30.300 -0.113 0.000 0.987 174 R HN 0.995 nan 8.270 nan 0.000 0.452 175 C N 0.662 119.859 119.300 -0.172 0.000 3.335 175 C HA 0.646 5.106 4.460 -0.000 0.000 0.356 175 C C -1.108 173.805 174.990 -0.127 0.000 1.570 175 C CA -0.994 57.961 59.018 -0.106 0.000 1.271 175 C CB 1.724 29.427 27.740 -0.060 0.000 1.873 175 C HN 0.815 nan 8.230 nan 0.000 0.439 176 E N 0.112 120.264 120.200 -0.080 0.000 2.241 176 E HA 0.613 4.963 4.350 -0.000 0.000 0.263 176 E C -1.642 174.933 176.600 -0.041 0.000 0.882 176 E CA -0.398 55.963 56.400 -0.065 0.000 0.769 176 E CB 2.333 32.002 29.700 -0.052 0.000 1.185 176 E HN 0.546 nan 8.360 nan 0.000 0.415 177 V N 3.977 123.871 119.914 -0.033 0.000 2.376 177 V HA 0.154 4.274 4.120 -0.000 0.000 0.287 177 V C -0.248 175.846 176.094 0.000 0.000 1.015 177 V CA -0.660 61.631 62.300 -0.016 0.000 0.834 177 V CB 1.350 33.163 31.823 -0.017 0.000 1.001 177 V HN 0.837 nan 8.190 nan 0.000 0.428 178 D N 4.221 124.623 120.400 0.002 0.000 2.870 178 D HA -0.200 4.440 4.640 -0.000 0.000 0.228 178 D C 1.316 177.620 176.300 0.006 0.000 1.147 178 D CA 1.558 55.563 54.000 0.009 0.000 0.757 178 D CB -1.049 39.763 40.800 0.021 0.000 1.091 178 D HN 1.395 nan 8.370 nan 0.000 0.429 179 G N -0.447 108.351 108.800 -0.003 0.000 2.179 179 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.260 179 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.260 179 G C 0.322 175.219 174.900 -0.004 0.000 0.977 179 G CA 0.929 46.025 45.100 -0.006 0.000 0.641 179 G HN 0.560 nan 8.290 nan 0.000 0.533 180 K N 1.271 121.673 120.400 0.002 0.000 2.130 180 K HA 0.638 4.958 4.320 -0.000 0.000 0.268 180 K C 0.447 177.038 176.600 -0.014 0.000 0.983 180 K CA -0.150 56.145 56.287 0.014 0.000 0.893 180 K CB 0.756 33.282 32.500 0.044 0.000 1.066 180 K HN 0.011 nan 8.250 nan 0.000 0.450 181 T N 2.609 117.153 114.554 -0.017 0.000 2.799 181 T HA 0.455 4.805 4.350 -0.000 0.000 0.296 181 T C -0.504 174.138 174.700 -0.095 0.000 0.947 181 T CA -0.097 61.952 62.100 -0.084 0.000 1.141 181 T CB 0.564 69.395 68.868 -0.062 0.000 0.891 181 T HN 0.602 nan 8.240 nan 0.000 0.533 182 A N 3.619 126.317 122.820 -0.204 0.000 2.413 182 A HA 0.796 5.116 4.320 -0.000 0.000 0.307 182 A C -1.647 175.758 177.584 -0.298 0.000 1.087 182 A CA -0.836 51.117 52.037 -0.141 0.000 0.750 182 A CB 1.271 20.227 19.000 -0.072 0.000 1.296 182 A HN 0.786 nan 8.150 nan 0.000 0.423 183 Y N 0.179 120.518 120.300 0.066 0.000 2.373 183 Y HA 0.568 5.118 4.550 -0.000 0.000 0.336 183 Y C 0.312 176.240 175.900 0.047 0.000 0.979 183 Y CA -0.414 57.747 58.100 0.101 0.000 1.080 183 Y CB 2.027 40.612 38.460 0.208 0.000 1.190 183 Y HN 0.772 nan 8.280 nan 0.000 0.446 184 R N 3.487 124.097 120.500 0.182 0.000 2.265 184 R HA 0.465 4.804 4.340 -0.000 0.000 0.319 184 R C -1.912 174.513 176.300 0.209 0.000 1.006 184 R CA -0.480 55.674 56.100 0.091 0.000 0.880 184 R CB 0.517 30.834 30.300 0.028 0.000 1.077 184 R HN 0.625 nan 8.270 nan 0.000 0.454 185 F N 4.817 124.753 119.950 -0.024 0.000 2.610 185 F HA 0.344 4.871 4.527 -0.000 0.000 0.355 185 F C -1.222 174.647 175.800 0.116 0.000 1.140 185 F CA -1.091 56.955 58.000 0.077 0.000 1.037 185 F CB 1.016 40.117 39.000 0.170 0.000 1.287 185 F HN 0.489 nan 8.300 nan 0.000 0.457 186 D N 6.577 126.833 120.400 -0.239 0.000 2.225 186 D HA 0.388 5.028 4.640 -0.000 0.000 0.248 186 D C -0.011 176.062 176.300 -0.377 0.000 1.096 186 D CA 0.154 54.055 54.000 -0.165 0.000 0.863 186 D CB 2.238 43.065 40.800 0.046 0.000 1.156 186 D HN 0.418 nan 8.370 nan 0.000 0.450 187 I N 2.175 122.645 120.570 -0.167 0.000 2.336 187 I HA 0.293 4.463 4.170 -0.000 0.000 0.292 187 I C 0.471 176.636 176.117 0.080 0.000 0.991 187 I CA -0.593 60.629 61.300 -0.129 0.000 1.227 187 I CB 1.164 39.182 38.000 0.031 0.000 1.366 187 I HN -0.035 nan 8.210 nan 0.000 0.466 188 R N 6.283 126.804 120.500 0.036 0.000 2.310 188 R HA 0.427 4.767 4.340 -0.000 0.000 0.316 188 R C 0.717 177.102 176.300 0.143 0.000 1.004 188 R CA -0.431 55.724 56.100 0.091 0.000 0.900 188 R CB 1.287 31.575 30.300 -0.021 0.000 1.152 188 R HN 0.672 nan 8.270 nan 0.000 0.513 189 I N 0.609 121.310 120.570 0.218 0.000 2.286 189 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 189 I C 1.071 177.314 176.117 0.210 0.000 1.115 189 I CA 1.447 62.914 61.300 0.278 0.000 1.392 189 I CB -0.005 38.064 38.000 0.116 0.000 1.065 189 I HN 0.501 nan 8.210 nan 0.000 0.418 190 Q N -0.314 119.553 119.800 0.111 0.000 2.418 190 Q HA 0.485 4.825 4.340 -0.000 0.000 0.282 190 Q C -0.331 175.682 176.000 0.021 0.000 1.044 190 Q CA 0.055 55.896 55.803 0.063 0.000 0.813 190 Q CB 2.380 31.144 28.738 0.043 0.000 1.428 190 Q HN 0.292 nan 8.270 nan 0.000 0.402 191 G N 1.954 110.755 108.800 0.003 0.000 2.508 191 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 191 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 191 G C -0.854 174.023 174.900 -0.038 0.000 1.287 191 G CA -0.099 44.988 45.100 -0.022 0.000 0.916 191 G HN 0.708 nan 8.290 nan 0.000 0.574 192 E N 1.420 121.588 120.200 -0.054 0.000 2.366 192 E HA 0.412 4.762 4.350 -0.000 0.000 0.266 192 E C 1.231 177.782 176.600 -0.081 0.000 1.015 192 E CA 0.906 57.267 56.400 -0.064 0.000 0.906 192 E CB -0.194 29.464 29.700 -0.069 0.000 0.979 192 E HN 2.376 nan 8.360 nan 0.000 0.443 193 G N 4.078 112.831 108.800 -0.077 0.000 2.198 193 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.257 193 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.257 193 G C 0.054 174.893 174.900 -0.102 0.000 1.042 193 G CA 0.528 45.574 45.100 -0.090 0.000 0.791 193 G HN 0.680 nan 8.290 nan 0.000 0.502 194 E N 0.924 121.071 120.200 -0.089 0.000 2.417 194 E HA 0.299 4.649 4.350 -0.000 0.000 0.261 194 E C 0.723 177.204 176.600 -0.198 0.000 1.000 194 E CA 0.188 56.532 56.400 -0.094 0.000 0.919 194 E CB 0.262 29.936 29.700 -0.043 0.000 0.955 194 E HN 0.251 nan 8.360 nan 0.000 0.455 195 T N 3.286 117.651 114.554 -0.316 0.000 2.916 195 T HA 0.060 4.410 4.350 -0.000 0.000 0.303 195 T C -0.005 174.142 174.700 -0.921 0.000 1.025 195 T CA -0.622 61.136 62.100 -0.570 0.000 1.142 195 T CB 0.882 69.365 68.868 -0.643 0.000 0.947 195 T HN 0.264 nan 8.240 nan 0.000 0.544 196 V N 4.376 123.886 119.914 -0.674 0.000 2.521 196 V HA 0.222 4.341 4.120 -0.000 0.000 0.286 196 V C -0.265 175.247 176.094 -0.970 0.000 1.034 196 V CA 0.153 62.059 62.300 -0.657 0.000 1.045 196 V CB -0.512 31.038 31.823 -0.456 0.000 0.974 196 V HN 0.622 nan 8.190 nan 0.000 0.480 197 F N 4.592 124.299 119.950 -0.406 0.000 2.508 197 F HA 0.710 5.237 4.527 -0.000 0.000 0.325 197 F C -0.132 175.438 175.800 -0.383 0.000 1.090 197 F CA -0.950 56.831 58.000 -0.365 0.000 0.945 197 F CB 1.424 40.326 39.000 -0.163 0.000 1.156 197 F HN 0.258 nan 8.300 nan 0.000 0.463 198 F N 0.512 120.652 119.950 0.317 0.000 2.457 198 F HA 0.524 5.051 4.527 -0.001 0.000 0.330 198 F C -0.224 175.623 175.800 0.079 0.000 1.069 198 F CA -0.994 57.139 58.000 0.221 0.000 1.009 198 F CB 1.077 40.275 39.000 0.330 0.000 1.276 198 F HN 0.261 nan 8.300 nan 0.000 0.492 199 D N 0.460 121.023 120.400 0.272 0.000 2.863 199 D HA 0.520 5.160 4.640 -0.000 0.000 0.245 199 D C -1.310 175.022 176.300 0.053 0.000 1.211 199 D CA -0.244 53.745 54.000 -0.018 0.000 0.888 199 D CB 1.109 41.922 40.800 0.021 0.000 1.483 199 D HN 0.292 nan 8.370 nan 0.000 0.533 200 F N 0.000 119.940 119.950 -0.016 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.967 58.000 -0.055 0.000 1.383 200 F CB 0.000 38.933 39.000 -0.112 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574