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 2ein_1_P DATA FIRST_RESID 3 DATA SEQUENCE HQTHAYHMVN PSPWPLTGAL SALLMTSGLT MWFHFNSMTL LMIGLTTNML DATA SEQUENCE TMYQWWRDVI RESTFQGHHT PAVQKGLRYG MILFIISEVL FFTGFFWAFY DATA SEQUENCE HSSLAPTPEL GGCWPPTGIH PLNPLEVPLL NTSVLLASGV SITWAHHSLM DATA SEQUENCE EGDRKHMLQA LFITITLGVY FTLLQASEYY EAPFTISDGV YGSTFFVATG DATA SEQUENCE FHGLHVIIGS TFLIVCFFRQ LKFHFTSNHH FGFEAAAWYW HFVDVVWLFL DATA SEQUENCE YVSIYWWGS 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.301 175.328 -0.045 0.000 0.993 3 H CA 0.000 56.035 56.048 -0.021 0.000 1.023 3 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 4 Q N 1.678 121.406 119.800 -0.119 0.000 2.222 4 Q HA 0.348 4.688 4.340 0.000 0.000 0.252 4 Q C -0.015 175.833 176.000 -0.254 0.000 0.926 4 Q CA -0.006 55.631 55.803 -0.277 0.000 0.899 4 Q CB 1.756 30.270 28.738 -0.374 0.000 1.250 4 Q HN 0.199 nan 8.270 nan 0.000 0.441 5 T N -0.911 113.485 114.554 -0.264 0.000 3.266 5 T HA 0.255 4.605 4.350 0.000 0.000 0.278 5 T C -0.639 174.026 174.700 -0.058 0.000 1.010 5 T CA -0.323 61.698 62.100 -0.131 0.000 0.909 5 T CB -0.504 68.328 68.868 -0.061 0.000 1.122 5 T HN 0.817 nan 8.240 nan 0.000 0.536 6 H N -1.878 117.209 119.070 0.030 0.000 2.834 6 H HA 0.840 5.396 4.556 0.000 0.000 0.369 6 H C 0.935 176.230 175.328 -0.056 0.000 1.174 6 H CA -0.981 55.082 56.048 0.026 0.000 1.165 6 H CB 1.189 31.048 29.762 0.162 0.000 1.820 6 H HN -0.042 nan 8.280 nan 0.000 0.558 7 A N 0.666 123.478 122.820 -0.013 0.000 2.167 7 A HA 0.067 4.387 4.320 0.000 0.000 0.214 7 A C -0.125 177.356 177.584 -0.171 0.000 1.151 7 A CA 0.151 52.075 52.037 -0.187 0.000 0.735 7 A CB -1.013 17.773 19.000 -0.355 0.000 0.802 7 A HN 0.540 nan 8.150 nan 0.000 0.467 8 Y N -0.532 119.956 120.300 0.314 0.000 2.335 8 Y HA 0.219 4.769 4.550 0.000 0.000 0.348 8 Y C 0.918 177.006 175.900 0.313 0.000 1.280 8 Y CA 0.032 58.241 58.100 0.182 0.000 1.504 8 Y CB 0.109 38.507 38.460 -0.105 0.000 1.366 8 Y HN 0.340 nan 8.280 nan 0.000 0.621 9 H N 2.596 121.841 119.070 0.292 0.000 2.541 9 H HA 0.326 4.882 4.556 0.000 0.000 0.316 9 H C -1.030 174.361 175.328 0.106 0.000 1.043 9 H CA -1.084 55.067 56.048 0.171 0.000 1.232 9 H CB 0.482 30.335 29.762 0.153 0.000 1.406 9 H HN 0.417 nan 8.280 nan 0.000 0.469 10 M N 6.396 126.166 119.600 0.282 0.000 2.094 10 M HA 0.128 4.608 4.480 0.000 0.000 0.348 10 M C -0.520 175.765 176.300 -0.025 0.000 1.267 10 M CA -0.684 54.670 55.300 0.090 0.000 1.125 10 M CB 0.915 33.597 32.600 0.138 0.000 1.527 10 M HN 0.305 nan 8.290 nan 0.000 0.447 11 V N 4.519 124.292 119.914 -0.235 0.000 2.555 11 V HA 0.132 4.252 4.120 0.000 0.000 0.286 11 V C 0.839 176.865 176.094 -0.114 0.000 1.044 11 V CA -0.717 61.430 62.300 -0.254 0.000 1.026 11 V CB 0.163 31.786 31.823 -0.334 0.000 0.981 11 V HN 0.745 nan 8.190 nan 0.000 0.480 12 N N 5.024 123.685 118.700 -0.065 0.000 2.454 12 N HA 0.144 4.884 4.740 0.000 0.000 0.260 12 N C -2.412 173.021 175.510 -0.129 0.000 1.218 12 N CA -1.046 51.964 53.050 -0.067 0.000 0.904 12 N CB 0.326 38.789 38.487 -0.041 0.000 1.065 12 N HN 0.521 nan 8.380 nan 0.000 0.462 13 P HA -0.078 nan 4.420 nan 0.000 0.263 13 P C -0.748 176.390 177.300 -0.269 0.000 1.168 13 P CA 0.496 63.488 63.100 -0.180 0.000 0.759 13 P CB 0.614 32.226 31.700 -0.147 0.000 0.782 14 S N 2.675 118.158 115.700 -0.362 0.000 2.570 14 S HA 0.590 5.060 4.470 0.000 0.000 0.286 14 S C -1.908 172.313 174.600 -0.632 0.000 1.099 14 S CA -1.471 56.379 58.200 -0.583 0.000 0.913 14 S CB 1.230 64.021 63.200 -0.683 0.000 1.085 14 S HN 0.267 nan 8.310 nan 0.000 0.480 15 P HA 0.132 nan 4.420 nan 0.000 0.230 15 P C 0.879 177.933 177.300 -0.410 0.000 1.168 15 P CA 0.348 63.049 63.100 -0.666 0.000 0.793 15 P CB -0.030 31.171 31.700 -0.833 0.000 0.851 16 W N 1.166 122.278 121.300 -0.314 0.000 2.338 16 W HA -0.088 4.572 4.660 0.000 0.000 0.304 16 W C -0.545 175.808 176.519 -0.277 0.000 1.212 16 W CA 0.150 57.300 57.345 -0.325 0.000 1.264 16 W CB -2.426 26.718 29.460 -0.527 0.000 1.142 16 W HN 0.133 nan 8.180 nan 0.000 0.512 17 P HA -0.216 nan 4.420 nan 0.000 0.216 17 P C 1.752 179.086 177.300 0.055 0.000 1.150 17 P CA 1.350 64.418 63.100 -0.054 0.000 0.837 17 P CB -0.209 31.398 31.700 -0.155 0.000 0.786 18 L N -0.171 121.046 121.223 -0.009 0.000 2.007 18 L HA -0.114 4.226 4.340 0.000 0.000 0.205 18 L C 2.332 179.244 176.870 0.069 0.000 1.073 18 L CA 2.773 57.622 54.840 0.015 0.000 0.744 18 L CB -2.047 39.992 42.059 -0.032 0.000 0.898 18 L HN 0.067 nan 8.230 nan 0.000 0.435 19 T N -2.991 111.630 114.554 0.112 0.000 2.737 19 T HA -0.158 4.192 4.350 0.000 0.000 0.269 19 T C 1.942 176.724 174.700 0.136 0.000 1.040 19 T CA 1.347 63.539 62.100 0.152 0.000 1.142 19 T CB -1.499 67.537 68.868 0.281 0.000 0.861 19 T HN 0.417 nan 8.240 nan 0.000 0.456 20 G N 1.288 110.194 108.800 0.176 0.000 2.414 20 G HA2 0.105 4.065 3.960 0.000 0.000 0.215 20 G HA3 0.105 4.065 3.960 0.000 0.000 0.215 20 G C 2.014 176.977 174.900 0.105 0.000 1.188 20 G CA 0.932 46.126 45.100 0.157 0.000 0.783 20 G HN 0.783 nan 8.290 nan 0.000 0.537 21 A N 0.361 123.245 122.820 0.105 0.000 1.940 21 A HA 0.062 4.382 4.320 0.000 0.000 0.219 21 A C 2.445 180.064 177.584 0.058 0.000 1.176 21 A CA 1.340 53.422 52.037 0.074 0.000 0.631 21 A CB -0.370 18.668 19.000 0.064 0.000 0.814 21 A HN 0.370 nan 8.150 nan 0.000 0.446 22 L N 0.091 121.349 121.223 0.058 0.000 2.072 22 L HA -0.146 4.194 4.340 0.000 0.000 0.205 22 L C 3.029 179.926 176.870 0.045 0.000 1.079 22 L CA 1.490 56.358 54.840 0.048 0.000 0.752 22 L CB -0.419 41.668 42.059 0.047 0.000 0.906 22 L HN 0.606 nan 8.230 nan 0.000 0.436 23 S N -0.009 115.721 115.700 0.050 0.000 2.419 23 S HA -0.136 4.334 4.470 0.000 0.000 0.233 23 S C 2.088 176.709 174.600 0.035 0.000 1.016 23 S CA 0.788 59.011 58.200 0.038 0.000 0.974 23 S CB -0.333 62.887 63.200 0.032 0.000 0.786 23 S HN 0.343 nan 8.310 nan 0.000 0.492 24 A N 2.201 125.046 122.820 0.041 0.000 1.873 24 A HA 0.103 4.423 4.320 0.000 0.000 0.215 24 A C 2.224 179.834 177.584 0.043 0.000 1.186 24 A CA 1.512 53.574 52.037 0.042 0.000 0.616 24 A CB -1.006 18.021 19.000 0.046 0.000 0.823 24 A HN 0.564 nan 8.150 nan 0.000 0.442 25 L N 0.195 121.443 121.223 0.043 0.000 2.042 25 L HA -0.164 4.176 4.340 0.000 0.000 0.210 25 L C 2.231 179.125 176.870 0.040 0.000 1.076 25 L CA 1.877 56.743 54.840 0.042 0.000 0.749 25 L CB -0.561 41.521 42.059 0.038 0.000 0.893 25 L HN 0.421 nan 8.230 nan 0.000 0.432 26 L N -1.610 119.634 121.223 0.035 0.000 2.093 26 L HA -0.213 4.127 4.340 0.000 0.000 0.208 26 L C 2.583 179.470 176.870 0.027 0.000 1.085 26 L CA 1.589 56.447 54.840 0.030 0.000 0.755 26 L CB -0.642 41.431 42.059 0.024 0.000 0.904 26 L HN 0.356 nan 8.230 nan 0.000 0.435 27 M N -0.095 119.521 119.600 0.026 0.000 2.077 27 M HA -0.156 4.324 4.480 0.000 0.000 0.261 27 M C 2.560 178.877 176.300 0.028 0.000 1.070 27 M CA 2.400 57.713 55.300 0.020 0.000 1.125 27 M CB -0.782 31.834 32.600 0.025 0.000 1.339 27 M HN 0.418 nan 8.290 nan 0.000 0.409 28 T N -1.648 112.933 114.554 0.045 0.000 2.720 28 T HA -0.111 4.239 4.350 0.000 0.000 0.268 28 T C 1.882 176.619 174.700 0.061 0.000 1.037 28 T CA 1.886 64.020 62.100 0.057 0.000 1.144 28 T CB -0.673 68.236 68.868 0.069 0.000 0.864 28 T HN 0.253 nan 8.240 nan 0.000 0.444 29 S N 1.649 117.387 115.700 0.062 0.000 2.348 29 S HA 0.071 4.541 4.470 0.000 0.000 0.221 29 S C 2.532 177.182 174.600 0.084 0.000 1.033 29 S CA 1.039 59.286 58.200 0.077 0.000 1.010 29 S CB -1.245 61.993 63.200 0.063 0.000 0.891 29 S HN 0.765 nan 8.310 nan 0.000 0.442 30 G N 1.509 110.343 108.800 0.057 0.000 2.475 30 G HA2 -0.185 3.775 3.960 0.000 0.000 0.220 30 G HA3 -0.185 3.775 3.960 0.000 0.000 0.220 30 G C 1.348 176.287 174.900 0.064 0.000 1.125 30 G CA 0.692 45.822 45.100 0.051 0.000 0.755 30 G HN 0.408 nan 8.290 nan 0.000 0.565 31 L N 0.164 121.394 121.223 0.012 0.000 2.044 31 L HA -0.051 4.289 4.340 0.000 0.000 0.205 31 L C 3.238 180.042 176.870 -0.111 0.000 1.075 31 L CA 1.537 56.309 54.840 -0.113 0.000 0.747 31 L CB -0.580 41.354 42.059 -0.209 0.000 0.903 31 L HN 0.201 nan 8.230 nan 0.000 0.435 32 T N -0.550 114.046 114.554 0.071 0.000 2.720 32 T HA -0.270 4.080 4.350 0.000 0.000 0.268 32 T C 1.806 176.709 174.700 0.339 0.000 1.037 32 T CA 1.448 63.699 62.100 0.250 0.000 1.144 32 T CB -0.209 68.809 68.868 0.250 0.000 0.864 32 T HN 0.087 nan 8.240 nan 0.000 0.444 33 M N -0.067 119.715 119.600 0.303 0.000 2.108 33 M HA -0.017 4.463 4.480 0.000 0.000 0.261 33 M C 1.794 178.326 176.300 0.387 0.000 1.066 33 M CA 1.271 56.795 55.300 0.374 0.000 1.107 33 M CB -0.622 32.129 32.600 0.251 0.000 1.356 33 M HN 0.501 nan 8.290 nan 0.000 0.406 34 W N -0.377 120.979 121.300 0.093 0.000 2.408 34 W HA -0.154 4.506 4.660 0.000 0.000 0.311 34 W C 1.784 178.404 176.519 0.170 0.000 1.190 34 W CA 1.226 58.619 57.345 0.080 0.000 1.321 34 W CB -0.793 28.653 29.460 -0.023 0.000 1.143 34 W HN 0.169 nan 8.180 nan 0.000 0.501 35 F N -0.142 119.678 119.950 -0.217 0.000 2.161 35 F HA -0.212 4.315 4.527 0.000 0.000 0.300 35 F C 2.592 177.998 175.800 -0.656 0.000 1.089 35 F CA 1.958 59.626 58.000 -0.554 0.000 1.282 35 F CB -1.337 37.420 39.000 -0.405 0.000 1.010 35 F HN 0.106 nan 8.300 nan 0.000 0.485 36 H N -3.702 115.326 119.070 -0.070 0.000 2.695 36 H HA 0.154 4.710 4.556 0.000 0.000 0.267 36 H C 0.764 175.669 175.328 -0.704 0.000 0.973 36 H CA 0.566 56.335 56.048 -0.466 0.000 1.223 36 H CB 0.117 29.467 29.762 -0.686 0.000 1.442 36 H HN 0.140 nan 8.280 nan 0.000 0.478 37 F N 0.787 120.849 119.950 0.187 0.000 2.805 37 F HA 0.185 4.712 4.527 0.000 0.000 0.317 37 F C 0.474 176.350 175.800 0.126 0.000 1.146 37 F CA -0.852 57.228 58.000 0.134 0.000 1.265 37 F CB -0.221 38.853 39.000 0.124 0.000 0.992 37 F HN -0.115 nan 8.300 nan 0.000 0.511 38 N N 2.028 120.843 118.700 0.192 0.000 2.724 38 N HA -0.267 4.473 4.740 0.000 0.000 0.293 38 N C -0.629 175.048 175.510 0.278 0.000 1.090 38 N CA 0.882 54.062 53.050 0.217 0.000 0.793 38 N CB -0.443 38.125 38.487 0.134 0.000 0.958 38 N HN 0.287 nan 8.380 nan 0.000 0.575 39 S N 2.591 118.499 115.700 0.346 0.000 2.584 39 S HA 0.402 4.872 4.470 0.000 0.000 0.280 39 S C 0.525 175.251 174.600 0.209 0.000 1.162 39 S CA -0.777 57.568 58.200 0.242 0.000 0.951 39 S CB 0.729 64.043 63.200 0.190 0.000 1.108 39 S HN 0.338 nan 8.310 nan 0.000 0.464 40 M N 2.559 122.210 119.600 0.084 0.000 2.465 40 M HA 0.045 4.525 4.480 0.000 0.000 0.249 40 M C 1.800 178.080 176.300 -0.033 0.000 1.130 40 M CA 0.416 55.681 55.300 -0.057 0.000 1.067 40 M CB -0.695 31.797 32.600 -0.181 0.000 1.394 40 M HN 0.753 nan 8.290 nan 0.000 0.483 41 T N 2.181 116.741 114.554 0.011 0.000 2.594 41 T HA -0.262 4.088 4.350 0.000 0.000 0.266 41 T C 1.820 176.523 174.700 0.004 0.000 1.070 41 T CA 1.580 63.685 62.100 0.009 0.000 1.166 41 T CB -0.580 68.304 68.868 0.027 0.000 0.862 41 T HN 0.351 nan 8.240 nan 0.000 0.436 42 L N -0.096 121.141 121.223 0.023 0.000 1.989 42 L HA -0.098 4.242 4.340 0.000 0.000 0.211 42 L C 2.587 179.458 176.870 0.001 0.000 1.071 42 L CA 1.192 56.045 54.840 0.022 0.000 0.749 42 L CB -0.498 41.588 42.059 0.045 0.000 0.890 42 L HN 0.222 nan 8.230 nan 0.000 0.431 43 L N -0.772 120.442 121.223 -0.016 0.000 2.043 43 L HA -0.297 4.043 4.340 0.000 0.000 0.212 43 L C 2.529 179.360 176.870 -0.065 0.000 1.075 43 L CA 1.828 56.634 54.840 -0.057 0.000 0.752 43 L CB -0.452 41.527 42.059 -0.133 0.000 0.891 43 L HN 0.202 nan 8.230 nan 0.000 0.432 44 M N -0.726 118.835 119.600 -0.066 0.000 2.065 44 M HA -0.239 4.241 4.480 0.000 0.000 0.259 44 M C 2.375 178.654 176.300 -0.034 0.000 1.071 44 M CA 1.977 57.243 55.300 -0.057 0.000 1.109 44 M CB -1.169 31.402 32.600 -0.048 0.000 1.313 44 M HN 0.257 nan 8.290 nan 0.000 0.408 45 I N -0.570 119.988 120.570 -0.019 0.000 2.163 45 I HA -0.240 3.930 4.170 0.000 0.000 0.243 45 I C 2.548 178.661 176.117 -0.006 0.000 1.085 45 I CA 1.490 62.785 61.300 -0.009 0.000 1.347 45 I CB -1.261 36.740 38.000 0.001 0.000 1.044 45 I HN 0.373 nan 8.210 nan 0.000 0.408 46 G N 1.354 110.151 108.800 -0.004 0.000 2.513 46 G HA2 -0.250 3.710 3.960 0.000 0.000 0.219 46 G HA3 -0.250 3.710 3.960 0.000 0.000 0.219 46 G C 1.719 176.618 174.900 -0.003 0.000 1.160 46 G CA 0.861 45.962 45.100 0.002 0.000 0.767 46 G HN 0.285 nan 8.290 nan 0.000 0.571 47 L N 0.390 121.604 121.223 -0.015 0.000 2.017 47 L HA -0.114 4.226 4.340 0.000 0.000 0.208 47 L C 3.282 180.144 176.870 -0.013 0.000 1.073 47 L CA 1.765 56.595 54.840 -0.015 0.000 0.745 47 L CB -0.912 41.130 42.059 -0.030 0.000 0.894 47 L HN 0.237 nan 8.230 nan 0.000 0.432 48 T N -1.271 113.273 114.554 -0.017 0.000 2.708 48 T HA -0.191 4.159 4.350 0.000 0.000 0.266 48 T C 1.886 176.576 174.700 -0.016 0.000 1.037 48 T CA 1.980 64.069 62.100 -0.019 0.000 1.146 48 T CB -0.621 68.235 68.868 -0.020 0.000 0.865 48 T HN 0.546 nan 8.240 nan 0.000 0.435 49 T N 1.022 115.573 114.554 -0.006 0.000 2.821 49 T HA -0.126 4.224 4.350 0.000 0.000 0.267 49 T C 1.913 176.610 174.700 -0.005 0.000 1.046 49 T CA 1.415 63.517 62.100 0.003 0.000 1.139 49 T CB -0.612 68.269 68.868 0.021 0.000 0.871 49 T HN 0.329 nan 8.240 nan 0.000 0.454 50 N N 1.146 119.842 118.700 -0.006 0.000 2.120 50 N HA -0.096 4.644 4.740 0.000 0.000 0.188 50 N C 1.955 177.442 175.510 -0.037 0.000 1.024 50 N CA 1.487 54.526 53.050 -0.018 0.000 0.852 50 N CB -0.388 38.094 38.487 -0.008 0.000 1.003 50 N HN 0.232 nan 8.380 nan 0.000 0.424 51 M N 0.054 119.641 119.600 -0.021 0.000 2.086 51 M HA -0.097 4.383 4.480 0.000 0.000 0.261 51 M C 2.148 178.440 176.300 -0.015 0.000 1.067 51 M CA 1.149 56.445 55.300 -0.008 0.000 1.116 51 M CB -1.273 31.325 32.600 -0.004 0.000 1.348 51 M HN 0.225 nan 8.290 nan 0.000 0.407 52 L N -0.455 120.743 121.223 -0.042 0.000 2.046 52 L HA -0.201 4.139 4.340 0.000 0.000 0.208 52 L C 2.549 179.323 176.870 -0.161 0.000 1.077 52 L CA 1.378 56.177 54.840 -0.069 0.000 0.747 52 L CB -1.159 40.858 42.059 -0.071 0.000 0.896 52 L HN 0.327 nan 8.230 nan 0.000 0.432 53 T N -0.177 114.283 114.554 -0.157 0.000 2.622 53 T HA -0.243 4.107 4.350 0.000 0.000 0.266 53 T C 1.937 176.448 174.700 -0.314 0.000 1.047 53 T CA 1.679 63.648 62.100 -0.217 0.000 1.159 53 T CB -0.257 68.596 68.868 -0.024 0.000 0.863 53 T HN 0.223 nan 8.240 nan 0.000 0.422 54 M N -0.165 119.257 119.600 -0.296 0.000 2.080 54 M HA -0.114 4.366 4.480 0.000 0.000 0.260 54 M C 2.282 178.377 176.300 -0.341 0.000 1.068 54 M CA 1.866 56.840 55.300 -0.543 0.000 1.109 54 M CB -0.682 31.684 32.600 -0.390 0.000 1.342 54 M HN 0.281 nan 8.290 nan 0.000 0.405 55 Y N 1.503 121.681 120.300 -0.203 0.000 2.081 55 Y HA -0.326 4.224 4.550 0.000 0.000 0.280 55 Y C 2.400 178.202 175.900 -0.163 0.000 1.163 55 Y CA 2.153 60.194 58.100 -0.098 0.000 1.135 55 Y CB -0.466 37.933 38.460 -0.101 0.000 0.970 55 Y HN 0.255 nan 8.280 nan 0.000 0.498 56 Q N -1.217 118.351 119.800 -0.385 0.000 2.079 56 Q HA -0.224 4.116 4.340 0.000 0.000 0.200 56 Q C 2.109 177.755 176.000 -0.590 0.000 0.974 56 Q CA 1.436 56.870 55.803 -0.615 0.000 0.840 56 Q CB -0.661 27.379 28.738 -1.163 0.000 0.898 56 Q HN 0.671 nan 8.270 nan 0.000 0.430 57 W N 0.170 120.908 121.300 -0.936 0.000 2.338 57 W HA -0.201 4.459 4.660 0.000 0.000 0.304 57 W C 1.147 177.487 176.519 -0.299 0.000 1.212 57 W CA 1.063 58.080 57.345 -0.547 0.000 1.264 57 W CB -0.377 28.735 29.460 -0.580 0.000 1.142 57 W HN 0.317 nan 8.180 nan 0.000 0.512 58 W N 0.503 121.823 121.300 0.034 0.000 2.576 58 W HA 0.039 4.699 4.660 0.000 0.000 0.270 58 W C 2.454 178.930 176.519 -0.072 0.000 1.255 58 W CA 0.857 58.182 57.345 -0.033 0.000 1.314 58 W CB -1.174 28.197 29.460 -0.149 0.000 1.101 58 W HN -0.021 nan 8.180 nan 0.000 0.595 59 R N 1.040 121.527 120.500 -0.022 0.000 2.081 59 R HA -0.163 4.177 4.340 0.000 0.000 0.235 59 R C 1.404 177.740 176.300 0.060 0.000 1.131 59 R CA 2.171 58.211 56.100 -0.100 0.000 0.960 59 R CB -0.365 29.737 30.300 -0.330 0.000 0.856 59 R HN -0.066 nan 8.270 nan 0.000 0.436 60 D N 0.021 120.498 120.400 0.129 0.000 2.117 60 D HA -0.114 4.526 4.640 0.000 0.000 0.197 60 D C 1.942 178.366 176.300 0.206 0.000 0.987 60 D CA 1.161 55.281 54.000 0.200 0.000 0.829 60 D CB -0.116 40.851 40.800 0.278 0.000 0.961 60 D HN 0.095 nan 8.370 nan 0.000 0.460 61 V N 0.904 120.985 119.914 0.278 0.000 2.515 61 V HA -0.168 3.952 4.120 0.000 0.000 0.250 61 V C 2.399 178.562 176.094 0.114 0.000 1.058 61 V CA 0.909 63.383 62.300 0.290 0.000 1.064 61 V CB -0.283 31.808 31.823 0.448 0.000 0.675 61 V HN 0.214 nan 8.190 nan 0.000 0.461 62 I N -0.321 120.283 120.570 0.057 0.000 2.202 62 I HA -0.210 3.960 4.170 0.000 0.000 0.242 62 I C 2.813 178.732 176.117 -0.330 0.000 1.091 62 I CA 1.444 62.672 61.300 -0.119 0.000 1.368 62 I CB -0.309 37.635 38.000 -0.092 0.000 1.058 62 I HN 0.241 nan 8.210 nan 0.000 0.410 63 R N 0.845 121.252 120.500 -0.154 0.000 2.094 63 R HA -0.231 4.109 4.340 0.000 0.000 0.239 63 R C 2.061 178.363 176.300 0.002 0.000 1.137 63 R CA 1.856 57.959 56.100 0.005 0.000 0.943 63 R CB -0.564 29.866 30.300 0.216 0.000 0.850 63 R HN 0.456 nan 8.270 nan 0.000 0.433 64 E N 0.220 120.439 120.200 0.032 0.000 2.267 64 E HA -0.161 4.189 4.350 0.000 0.000 0.197 64 E C 1.950 178.463 176.600 -0.145 0.000 0.998 64 E CA 1.572 58.005 56.400 0.054 0.000 0.830 64 E CB 0.082 29.870 29.700 0.148 0.000 0.751 64 E HN 0.440 nan 8.360 nan 0.000 0.491 65 S N -0.612 114.873 115.700 -0.358 0.000 2.655 65 S HA 0.018 4.488 4.470 0.000 0.000 0.231 65 S C 2.152 176.530 174.600 -0.370 0.000 1.044 65 S CA 0.432 58.309 58.200 -0.538 0.000 0.910 65 S CB -0.253 62.410 63.200 -0.895 0.000 0.833 65 S HN 0.004 nan 8.310 nan 0.000 0.581 66 T N 2.160 116.445 114.554 -0.449 0.000 2.737 66 T HA 0.129 4.479 4.350 0.000 0.000 0.265 66 T C 1.419 175.960 174.700 -0.266 0.000 1.038 66 T CA 1.569 63.383 62.100 -0.476 0.000 1.144 66 T CB -0.584 67.768 68.868 -0.860 0.000 0.866 66 T HN 0.441 nan 8.240 nan 0.000 0.434 67 F N 1.121 120.958 119.950 -0.189 0.000 2.179 67 F HA 0.069 4.596 4.527 0.000 0.000 0.292 67 F C 2.788 178.511 175.800 -0.127 0.000 1.089 67 F CA 0.285 58.197 58.000 -0.147 0.000 1.295 67 F CB -0.170 38.761 39.000 -0.114 0.000 1.041 67 F HN 0.061 nan 8.300 nan 0.000 0.487 68 Q N 0.141 119.972 119.800 0.053 0.000 2.408 68 Q HA 0.162 4.502 4.340 0.000 0.000 0.205 68 Q C 1.346 177.200 176.000 -0.244 0.000 0.919 68 Q CA 0.507 56.266 55.803 -0.073 0.000 0.932 68 Q CB 0.604 29.346 28.738 0.006 0.000 1.058 68 Q HN 0.518 nan 8.270 nan 0.000 0.517 69 G N 1.401 110.092 108.800 -0.182 0.000 2.249 69 G HA2 -0.279 3.681 3.960 0.000 0.000 0.273 69 G HA3 -0.279 3.681 3.960 0.000 0.000 0.273 69 G C 0.317 175.113 174.900 -0.172 0.000 1.036 69 G CA 0.432 45.435 45.100 -0.162 0.000 0.824 69 G HN 0.451 nan 8.290 nan 0.000 0.504 70 H N -0.549 118.446 119.070 -0.125 0.000 2.547 70 H HA 0.036 4.592 4.556 0.000 0.000 0.272 70 H C 0.995 176.360 175.328 0.062 0.000 0.989 70 H CA 0.657 56.619 56.048 -0.143 0.000 1.214 70 H CB 0.287 29.751 29.762 -0.497 0.000 1.389 70 H HN 0.737 nan 8.280 nan 0.000 0.577 71 H N 2.073 121.198 119.070 0.092 0.000 3.045 71 H HA 0.052 4.608 4.556 0.000 0.000 0.254 71 H C 0.636 176.042 175.328 0.129 0.000 1.747 71 H CA -0.436 55.701 56.048 0.148 0.000 1.444 71 H CB 0.172 30.087 29.762 0.254 0.000 1.778 71 H HN 0.236 nan 8.280 nan 0.000 0.544 72 T N -0.341 114.305 114.554 0.153 0.000 2.766 72 T HA 0.032 4.382 4.350 0.000 0.000 0.295 72 T C -1.503 173.185 174.700 -0.021 0.000 1.024 72 T CA -1.792 60.337 62.100 0.048 0.000 1.018 72 T CB 1.272 70.136 68.868 -0.007 0.000 1.002 72 T HN 0.137 nan 8.240 nan 0.000 0.532 73 P HA -0.065 nan 4.420 nan 0.000 0.216 73 P C 1.693 178.943 177.300 -0.084 0.000 1.153 73 P CA 1.662 64.706 63.100 -0.093 0.000 0.858 73 P CB -0.345 31.314 31.700 -0.069 0.000 0.789 74 A N -0.778 121.991 122.820 -0.086 0.000 1.902 74 A HA -0.164 4.156 4.320 0.000 0.000 0.217 74 A C 2.336 179.935 177.584 0.024 0.000 1.181 74 A CA 1.789 53.797 52.037 -0.049 0.000 0.623 74 A CB -1.675 17.164 19.000 -0.268 0.000 0.818 74 A HN 0.052 nan 8.150 nan 0.000 0.443 75 V N -0.291 119.612 119.914 -0.019 0.000 2.427 75 V HA -0.253 3.867 4.120 0.000 0.000 0.248 75 V C 2.642 178.624 176.094 -0.187 0.000 1.051 75 V CA 2.168 64.465 62.300 -0.005 0.000 1.048 75 V CB -0.597 31.258 31.823 0.053 0.000 0.666 75 V HN 0.739 nan 8.190 nan 0.000 0.456 76 Q N -0.391 119.270 119.800 -0.233 0.000 2.123 76 Q HA -0.178 4.162 4.340 0.000 0.000 0.199 76 Q C 2.448 178.235 176.000 -0.354 0.000 0.966 76 Q CA 1.142 56.711 55.803 -0.391 0.000 0.845 76 Q CB -0.025 28.509 28.738 -0.340 0.000 0.907 76 Q HN 0.412 nan 8.270 nan 0.000 0.439 77 K N -0.239 120.051 120.400 -0.183 0.000 2.063 77 K HA -0.134 4.186 4.320 0.000 0.000 0.208 77 K C 1.904 178.444 176.600 -0.101 0.000 1.048 77 K CA 1.450 57.653 56.287 -0.140 0.000 0.928 77 K CB -0.446 32.039 32.500 -0.025 0.000 0.713 77 K HN 0.365 nan 8.250 nan 0.000 0.442 78 G N 1.091 109.903 108.800 0.019 0.000 2.408 78 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 78 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 78 G C 1.631 176.553 174.900 0.036 0.000 1.150 78 G CA 0.349 45.532 45.100 0.137 0.000 0.776 78 G HN 0.217 nan 8.290 nan 0.000 0.542 79 L N -0.250 120.856 121.223 -0.195 0.000 2.201 79 L HA -0.012 4.328 4.340 0.000 0.000 0.212 79 L C 3.162 179.919 176.870 -0.187 0.000 1.105 79 L CA 0.647 55.295 54.840 -0.321 0.000 0.775 79 L CB -0.207 41.384 42.059 -0.779 0.000 0.913 79 L HN 0.182 nan 8.230 nan 0.000 0.440 80 R N -1.155 119.243 120.500 -0.169 0.000 2.062 80 R HA -0.159 4.181 4.340 0.000 0.000 0.231 80 R C 2.308 178.808 176.300 0.334 0.000 1.136 80 R CA 1.474 57.754 56.100 0.300 0.000 0.948 80 R CB -0.548 29.870 30.300 0.197 0.000 0.845 80 R HN 0.199 nan 8.270 nan 0.000 0.430 81 Y N 0.625 121.050 120.300 0.207 0.000 2.165 81 Y HA -0.158 4.392 4.550 0.000 0.000 0.286 81 Y C 2.605 178.613 175.900 0.179 0.000 1.155 81 Y CA 1.421 59.617 58.100 0.161 0.000 1.164 81 Y CB -1.105 37.410 38.460 0.093 0.000 0.978 81 Y HN 0.210 nan 8.280 nan 0.000 0.513 82 G N -0.578 108.415 108.800 0.322 0.000 2.446 82 G HA2 -0.335 3.625 3.960 0.000 0.000 0.217 82 G HA3 -0.335 3.625 3.960 0.000 0.000 0.217 82 G C 1.713 176.798 174.900 0.307 0.000 1.168 82 G CA 1.369 46.619 45.100 0.251 0.000 0.771 82 G HN 0.326 nan 8.290 nan 0.000 0.551 83 M N 0.466 120.311 119.600 0.408 0.000 2.099 83 M HA 0.176 4.656 4.480 0.000 0.000 0.262 83 M C 2.392 178.976 176.300 0.473 0.000 1.067 83 M CA 1.108 56.699 55.300 0.484 0.000 1.124 83 M CB -0.404 32.559 32.600 0.605 0.000 1.353 83 M HN 0.251 nan 8.290 nan 0.000 0.410 84 I N -0.530 120.298 120.570 0.429 0.000 2.163 84 I HA -0.350 3.820 4.170 0.000 0.000 0.243 84 I C 2.163 178.390 176.117 0.184 0.000 1.085 84 I CA 1.323 62.755 61.300 0.219 0.000 1.347 84 I CB -0.634 37.436 38.000 0.116 0.000 1.044 84 I HN 0.302 nan 8.210 nan 0.000 0.408 85 L N -0.400 120.957 121.223 0.223 0.000 2.046 85 L HA -0.243 4.097 4.340 0.000 0.000 0.208 85 L C 2.610 179.593 176.870 0.188 0.000 1.077 85 L CA 1.336 56.282 54.840 0.175 0.000 0.747 85 L CB -0.683 41.479 42.059 0.171 0.000 0.896 85 L HN 0.217 nan 8.230 nan 0.000 0.432 86 F N 1.083 121.083 119.950 0.083 0.000 2.069 86 F HA -0.260 4.267 4.527 0.000 0.000 0.298 86 F C 2.335 178.144 175.800 0.014 0.000 1.113 86 F CA 1.471 59.501 58.000 0.049 0.000 1.214 86 F CB -0.414 38.617 39.000 0.052 0.000 0.978 86 F HN -0.111 nan 8.300 nan 0.000 0.474 87 I N 0.205 120.725 120.570 -0.084 0.000 2.194 87 I HA -0.378 3.792 4.170 0.000 0.000 0.246 87 I C 2.509 178.432 176.117 -0.323 0.000 1.093 87 I CA 1.765 62.841 61.300 -0.374 0.000 1.355 87 I CB -0.564 37.354 38.000 -0.135 0.000 1.046 87 I HN 0.215 nan 8.210 nan 0.000 0.413 88 I N 0.552 121.057 120.570 -0.108 0.000 2.127 88 I HA -0.353 3.817 4.170 0.000 0.000 0.241 88 I C 2.836 178.933 176.117 -0.032 0.000 1.075 88 I CA 1.965 63.242 61.300 -0.039 0.000 1.334 88 I CB -0.489 37.516 38.000 0.009 0.000 1.040 88 I HN 0.366 nan 8.210 nan 0.000 0.405 89 S N 0.461 116.130 115.700 -0.053 0.000 2.370 89 S HA -0.217 4.253 4.470 0.000 0.000 0.226 89 S C 1.867 176.456 174.600 -0.018 0.000 1.033 89 S CA 1.133 59.321 58.200 -0.021 0.000 1.011 89 S CB -0.473 62.718 63.200 -0.014 0.000 0.852 89 S HN 0.396 nan 8.310 nan 0.000 0.457 90 E N 1.006 121.095 120.200 -0.186 0.000 2.118 90 E HA -0.071 4.279 4.350 0.000 0.000 0.195 90 E C 2.303 179.146 176.600 0.404 0.000 0.992 90 E CA 1.119 57.501 56.400 -0.029 0.000 0.804 90 E CB -0.634 28.820 29.700 -0.410 0.000 0.741 90 E HN 0.502 nan 8.360 nan 0.000 0.458 91 V N 1.644 121.725 119.914 0.278 0.000 2.244 91 V HA -0.234 3.886 4.120 0.000 0.000 0.244 91 V C 2.486 178.761 176.094 0.302 0.000 1.042 91 V CA 1.186 63.724 62.300 0.398 0.000 1.006 91 V CB -0.458 31.486 31.823 0.201 0.000 0.641 91 V HN 0.257 nan 8.190 nan 0.000 0.446 92 L N -0.896 120.438 121.223 0.185 0.000 2.129 92 L HA -0.221 4.119 4.340 0.000 0.000 0.212 92 L C 2.336 179.312 176.870 0.176 0.000 1.087 92 L CA 2.193 57.120 54.840 0.146 0.000 0.757 92 L CB -1.282 40.840 42.059 0.104 0.000 0.896 92 L HN 0.421 nan 8.230 nan 0.000 0.434 93 F N 0.212 120.188 119.950 0.044 0.000 2.075 93 F HA -0.238 4.289 4.527 0.000 0.000 0.297 93 F C 2.395 178.158 175.800 -0.061 0.000 1.113 93 F CA 1.388 59.346 58.000 -0.069 0.000 1.218 93 F CB -0.651 38.290 39.000 -0.098 0.000 0.984 93 F HN -0.079 nan 8.300 nan 0.000 0.472 94 F N 0.283 120.348 119.950 0.192 0.000 2.171 94 F HA -0.204 4.323 4.527 0.000 0.000 0.300 94 F C 2.542 178.518 175.800 0.293 0.000 1.090 94 F CA 1.871 60.039 58.000 0.281 0.000 1.293 94 F CB -1.092 38.130 39.000 0.370 0.000 1.013 94 F HN -0.128 nan 8.300 nan 0.000 0.486 95 T N -0.530 114.229 114.554 0.343 0.000 2.822 95 T HA -0.183 4.167 4.350 0.000 0.000 0.270 95 T C 2.246 177.077 174.700 0.218 0.000 1.064 95 T CA 1.266 63.521 62.100 0.258 0.000 1.131 95 T CB -0.874 68.067 68.868 0.121 0.000 0.858 95 T HN 0.487 nan 8.240 nan 0.000 0.483 96 G N 0.592 109.338 108.800 -0.089 0.000 2.433 96 G HA2 -0.147 3.813 3.960 0.000 0.000 0.216 96 G HA3 -0.147 3.813 3.960 0.000 0.000 0.216 96 G C 1.161 175.864 174.900 -0.327 0.000 1.186 96 G CA 0.478 45.386 45.100 -0.320 0.000 0.779 96 G HN 0.480 nan 8.290 nan 0.000 0.543 97 F N 0.091 120.040 119.950 -0.003 0.000 2.216 97 F HA 0.166 4.693 4.527 0.000 0.000 0.300 97 F C 2.292 178.124 175.800 0.054 0.000 1.085 97 F CA 0.313 58.303 58.000 -0.017 0.000 1.326 97 F CB -0.698 38.231 39.000 -0.119 0.000 1.027 97 F HN 0.064 nan 8.300 nan 0.000 0.497 98 F N -1.562 118.557 119.950 0.281 0.000 2.186 98 F HA -0.203 4.324 4.527 0.000 0.000 0.299 98 F C 2.324 178.362 175.800 0.396 0.000 1.090 98 F CA 0.976 59.151 58.000 0.291 0.000 1.307 98 F CB -0.711 38.455 39.000 0.276 0.000 1.019 98 F HN 0.034 nan 8.300 nan 0.000 0.489 99 W N 1.417 122.896 121.300 0.299 0.000 2.335 99 W HA -0.226 4.434 4.660 0.000 0.000 0.311 99 W C 2.399 179.021 176.519 0.172 0.000 1.213 99 W CA 2.022 59.487 57.345 0.200 0.000 1.274 99 W CB -1.071 28.425 29.460 0.060 0.000 1.148 99 W HN 0.014 nan 8.180 nan 0.000 0.498 100 A N 0.233 123.280 122.820 0.379 0.000 1.851 100 A HA -0.271 4.049 4.320 0.000 0.000 0.216 100 A C 2.069 179.805 177.584 0.252 0.000 1.195 100 A CA 2.006 54.182 52.037 0.232 0.000 0.622 100 A CB -1.756 17.340 19.000 0.160 0.000 0.831 100 A HN 0.348 nan 8.150 nan 0.000 0.444 101 F N -0.749 119.220 119.950 0.032 0.000 2.126 101 F HA -0.219 4.308 4.527 0.000 0.000 0.299 101 F C 2.127 177.797 175.800 -0.216 0.000 1.096 101 F CA 1.806 59.714 58.000 -0.154 0.000 1.255 101 F CB -0.541 38.259 39.000 -0.333 0.000 0.997 101 F HN 0.340 nan 8.300 nan 0.000 0.479 102 Y N -1.154 119.160 120.300 0.023 0.000 2.242 102 Y HA -0.255 4.295 4.550 0.000 0.000 0.291 102 Y C 2.697 178.514 175.900 -0.139 0.000 1.137 102 Y CA 1.625 59.628 58.100 -0.161 0.000 1.181 102 Y CB -0.633 37.820 38.460 -0.011 0.000 0.989 102 Y HN 0.226 nan 8.280 nan 0.000 0.527 103 H N -0.603 118.529 119.070 0.104 0.000 2.321 103 H HA -0.140 4.416 4.556 0.000 0.000 0.300 103 H C 2.216 177.506 175.328 -0.063 0.000 1.087 103 H CA 2.106 58.206 56.048 0.086 0.000 1.319 103 H CB -0.190 29.677 29.762 0.175 0.000 1.379 103 H HN 0.074 nan 8.280 nan 0.000 0.501 104 S N -0.730 114.865 115.700 -0.176 0.000 2.383 104 S HA -0.131 4.339 4.470 0.000 0.000 0.227 104 S C 2.200 176.441 174.600 -0.599 0.000 1.026 104 S CA 1.075 59.105 58.200 -0.284 0.000 0.981 104 S CB -0.191 62.941 63.200 -0.113 0.000 0.818 104 S HN 0.697 nan 8.310 nan 0.000 0.472 105 S N 1.083 116.158 115.700 -1.042 0.000 2.478 105 S HA 0.246 4.716 4.470 0.000 0.000 0.222 105 S C 1.586 175.845 174.600 -0.569 0.000 1.008 105 S CA 0.106 57.422 58.200 -1.474 0.000 0.928 105 S CB -0.344 61.506 63.200 -2.249 0.000 0.781 105 S HN 0.345 nan 8.310 nan 0.000 0.518 106 L N 0.724 121.770 121.223 -0.296 0.000 2.341 106 L HA 0.345 4.685 4.340 0.000 0.000 0.214 106 L C 1.137 177.952 176.870 -0.092 0.000 1.115 106 L CA 0.641 55.430 54.840 -0.084 0.000 0.820 106 L CB -0.053 41.998 42.059 -0.014 0.000 0.944 106 L HN 0.433 nan 8.230 nan 0.000 0.452 107 A N 0.298 123.026 122.820 -0.154 0.000 3.082 107 A HA 0.529 4.849 4.320 0.000 0.000 0.328 107 A C -2.553 174.978 177.584 -0.087 0.000 1.089 107 A CA -0.984 50.986 52.037 -0.112 0.000 0.802 107 A CB -0.125 18.784 19.000 -0.151 0.000 1.138 107 A HN -0.118 nan 8.150 nan 0.000 0.474 108 P HA 0.293 nan 4.420 nan 0.000 0.276 108 P C 0.632 177.959 177.300 0.046 0.000 1.230 108 P CA 0.234 63.389 63.100 0.091 0.000 0.776 108 P CB 0.999 32.810 31.700 0.185 0.000 0.888 109 T N 0.740 115.326 114.554 0.052 0.000 2.849 109 T HA 0.229 4.579 4.350 0.000 0.000 0.284 109 T C -1.826 172.887 174.700 0.023 0.000 1.004 109 T CA -1.729 60.389 62.100 0.030 0.000 1.021 109 T CB 0.174 69.062 68.868 0.035 0.000 1.013 109 T HN 0.118 nan 8.240 nan 0.000 0.527 110 P HA -0.077 nan 4.420 nan 0.000 0.217 110 P C 1.087 178.385 177.300 -0.003 0.000 1.148 110 P CA 1.015 64.116 63.100 0.002 0.000 0.828 110 P CB -0.024 31.676 31.700 0.001 0.000 0.783 111 E N -1.172 119.030 120.200 0.003 0.000 2.338 111 E HA -0.086 4.264 4.350 0.000 0.000 0.197 111 E C 1.602 178.192 176.600 -0.016 0.000 1.007 111 E CA 0.757 57.155 56.400 -0.004 0.000 0.849 111 E CB -0.613 29.090 29.700 0.006 0.000 0.774 111 E HN 0.305 nan 8.360 nan 0.000 0.506 112 L N -1.913 119.302 121.223 -0.012 0.000 2.463 112 L HA 0.287 4.627 4.340 0.000 0.000 0.219 112 L C 1.327 178.157 176.870 -0.066 0.000 1.088 112 L CA 0.437 55.251 54.840 -0.044 0.000 0.849 112 L CB 0.290 42.342 42.059 -0.012 0.000 1.012 112 L HN 0.305 nan 8.230 nan 0.000 0.468 113 G N -0.692 108.085 108.800 -0.039 0.000 2.148 113 G HA2 -0.094 3.866 3.960 0.000 0.000 0.157 113 G HA3 -0.094 3.866 3.960 0.000 0.000 0.157 113 G C 0.783 175.666 174.900 -0.029 0.000 1.012 113 G CA -0.208 44.865 45.100 -0.044 0.000 0.677 113 G HN 0.489 nan 8.290 nan 0.000 0.506 114 G N -1.036 107.760 108.800 -0.007 0.000 2.341 114 G HA2 0.064 4.024 3.960 0.000 0.000 0.292 114 G HA3 0.064 4.024 3.960 0.000 0.000 0.292 114 G C 1.019 175.924 174.900 0.009 0.000 1.021 114 G CA 1.339 46.443 45.100 0.006 0.000 0.905 114 G HN 2.452 nan 8.290 nan 0.000 0.508 115 C N -3.016 116.294 119.300 0.015 0.000 3.239 115 C HA 0.885 5.345 4.460 0.000 0.000 0.317 115 C C -0.527 174.496 174.990 0.055 0.000 1.310 115 C CA -1.771 57.254 59.018 0.011 0.000 1.371 115 C CB 1.968 29.674 27.740 -0.056 0.000 1.714 115 C HN 0.868 nan 8.230 nan 0.000 0.473 116 W N 3.231 124.449 121.300 -0.136 0.000 2.781 116 W HA 0.562 5.222 4.660 0.000 0.000 0.333 116 W C -2.487 173.920 176.519 -0.186 0.000 1.047 116 W CA -1.413 55.842 57.345 -0.151 0.000 1.236 116 W CB 2.005 31.372 29.460 -0.155 0.000 1.394 116 W HN 0.869 nan 8.180 nan 0.000 0.466 117 P HA 0.269 nan 4.420 nan 0.000 0.272 117 P C -2.575 174.231 177.300 -0.823 0.000 1.240 117 P CA -0.913 61.444 63.100 -1.239 0.000 0.791 117 P CB 0.175 31.187 31.700 -1.146 0.000 0.978 118 P HA 0.064 nan 4.420 nan 0.000 0.271 118 P C -0.175 176.863 177.300 -0.437 0.000 1.233 118 P CA 0.079 62.886 63.100 -0.488 0.000 0.789 118 P CB -0.049 31.402 31.700 -0.415 0.000 0.951 119 T N 1.155 115.535 114.554 -0.290 0.000 2.888 119 T HA 0.358 4.708 4.350 0.000 0.000 0.301 119 T C 1.335 175.868 174.700 -0.278 0.000 1.001 119 T CA 1.455 63.402 62.100 -0.256 0.000 1.147 119 T CB -0.459 68.313 68.868 -0.161 0.000 0.931 119 T HN 0.818 nan 8.240 nan 0.000 0.541 120 G N 2.931 111.537 108.800 -0.323 0.000 2.176 120 G HA2 -0.180 3.780 3.960 0.000 0.000 0.232 120 G HA3 -0.180 3.780 3.960 0.000 0.000 0.232 120 G C 0.093 174.745 174.900 -0.414 0.000 0.986 120 G CA -0.625 44.306 45.100 -0.282 0.000 0.643 120 G HN 0.618 nan 8.290 nan 0.000 0.522 121 I N 2.249 122.438 120.570 -0.634 0.000 2.336 121 I HA 0.386 4.556 4.170 0.000 0.000 0.292 121 I C -0.296 175.250 176.117 -0.951 0.000 0.991 121 I CA -0.587 60.252 61.300 -0.768 0.000 1.227 121 I CB 1.088 38.476 38.000 -1.019 0.000 1.366 121 I HN 0.081 nan 8.210 nan 0.000 0.466 122 H N 6.395 125.234 119.070 -0.385 0.000 2.697 122 H HA 0.334 4.890 4.556 0.000 0.000 0.270 122 H C -2.178 173.006 175.328 -0.240 0.000 1.188 122 H CA -1.744 54.150 56.048 -0.256 0.000 1.322 122 H CB 0.856 30.547 29.762 -0.117 0.000 1.405 122 H HN 0.268 nan 8.280 nan 0.000 0.502 123 P HA -0.070 nan 4.420 nan 0.000 0.267 123 P C 0.432 177.792 177.300 0.101 0.000 1.195 123 P CA 0.025 63.024 63.100 -0.168 0.000 0.773 123 P CB 1.012 32.639 31.700 -0.122 0.000 0.837 124 L N 1.856 123.225 121.223 0.243 0.000 2.436 124 L HA 0.179 4.519 4.340 0.000 0.000 0.265 124 L C 1.067 178.077 176.870 0.234 0.000 1.168 124 L CA -0.447 54.565 54.840 0.288 0.000 0.815 124 L CB 0.033 42.343 42.059 0.418 0.000 1.109 124 L HN 0.375 nan 8.230 nan 0.000 0.462 125 N N 3.334 122.143 118.700 0.181 0.000 2.420 125 N HA 0.090 4.830 4.740 0.000 0.000 0.262 125 N C -1.571 174.032 175.510 0.155 0.000 1.144 125 N CA -1.755 51.375 53.050 0.135 0.000 0.952 125 N CB 0.948 39.489 38.487 0.091 0.000 1.081 125 N HN 0.294 nan 8.380 nan 0.000 0.480 126 P HA -0.106 nan 4.420 nan 0.000 0.225 126 P C 0.584 177.933 177.300 0.082 0.000 1.148 126 P CA 0.680 63.825 63.100 0.075 0.000 0.779 126 P CB 0.414 32.042 31.700 -0.119 0.000 0.780 127 L N -0.664 120.579 121.223 0.034 0.000 2.629 127 L HA 0.266 4.606 4.340 0.000 0.000 0.230 127 L C 1.561 178.455 176.870 0.039 0.000 1.151 127 L CA 0.525 55.376 54.840 0.018 0.000 0.924 127 L CB -1.165 40.884 42.059 -0.016 0.000 1.137 127 L HN 0.052 nan 8.230 nan 0.000 0.457 128 E N -0.820 119.420 120.200 0.067 0.000 3.892 128 E HA 0.137 4.487 4.350 0.000 0.000 0.327 128 E C 1.583 178.213 176.600 0.050 0.000 0.690 128 E CA -0.243 56.191 56.400 0.057 0.000 1.780 128 E CB 0.492 30.232 29.700 0.066 0.000 2.148 128 E HN -0.158 nan 8.360 nan 0.000 0.465 129 V N 2.025 121.968 119.914 0.049 0.000 2.332 129 V HA -0.178 3.942 4.120 0.000 0.000 0.248 129 V C -1.182 174.910 176.094 -0.003 0.000 1.055 129 V CA 2.046 64.346 62.300 -0.000 0.000 1.038 129 V CB -1.409 30.403 31.823 -0.018 0.000 0.651 129 V HN 0.354 nan 8.190 nan 0.000 0.450 130 P HA -0.167 nan 4.420 nan 0.000 0.216 130 P C 1.886 179.268 177.300 0.138 0.000 1.150 130 P CA 1.219 64.368 63.100 0.081 0.000 0.843 130 P CB -0.043 31.680 31.700 0.038 0.000 0.787 131 L N -1.028 120.259 121.223 0.107 0.000 2.093 131 L HA -0.087 4.253 4.340 0.000 0.000 0.208 131 L C 2.068 178.878 176.870 -0.100 0.000 1.085 131 L CA 1.582 56.377 54.840 -0.074 0.000 0.755 131 L CB -1.493 40.558 42.059 -0.012 0.000 0.904 131 L HN -0.121 nan 8.230 nan 0.000 0.435 132 L N 0.003 121.197 121.223 -0.048 0.000 2.017 132 L HA -0.208 4.132 4.340 0.000 0.000 0.208 132 L C 2.249 179.067 176.870 -0.086 0.000 1.073 132 L CA 1.784 56.590 54.840 -0.056 0.000 0.745 132 L CB -1.148 40.873 42.059 -0.064 0.000 0.894 132 L HN 0.355 nan 8.230 nan 0.000 0.432 133 N N -0.700 117.916 118.700 -0.139 0.000 2.149 133 N HA -0.175 4.565 4.740 0.000 0.000 0.188 133 N C 1.674 177.140 175.510 -0.073 0.000 1.019 133 N CA 1.975 54.889 53.050 -0.227 0.000 0.857 133 N CB -0.593 37.575 38.487 -0.532 0.000 0.997 133 N HN 0.475 nan 8.380 nan 0.000 0.426 134 T N 0.473 115.095 114.554 0.114 0.000 2.720 134 T HA -0.137 4.213 4.350 0.000 0.000 0.268 134 T C 2.231 176.943 174.700 0.020 0.000 1.037 134 T CA 1.713 63.925 62.100 0.187 0.000 1.144 134 T CB -0.340 68.337 68.868 -0.317 0.000 0.864 134 T HN 0.474 nan 8.240 nan 0.000 0.444 135 S N 1.174 116.859 115.700 -0.026 0.000 2.387 135 S HA -0.046 4.424 4.470 0.000 0.000 0.226 135 S C 2.177 176.803 174.600 0.044 0.000 1.026 135 S CA 0.722 58.922 58.200 0.001 0.000 0.972 135 S CB -0.819 62.380 63.200 -0.002 0.000 0.814 135 S HN 0.307 nan 8.310 nan 0.000 0.477 136 V N 2.365 122.311 119.914 0.052 0.000 2.295 136 V HA -0.096 4.024 4.120 0.000 0.000 0.246 136 V C 2.620 178.772 176.094 0.096 0.000 1.049 136 V CA 1.764 64.130 62.300 0.110 0.000 1.024 136 V CB -0.863 31.045 31.823 0.142 0.000 0.648 136 V HN 0.474 nan 8.190 nan 0.000 0.447 137 L N -0.856 120.375 121.223 0.014 0.000 2.141 137 L HA -0.137 4.203 4.340 0.000 0.000 0.209 137 L C 2.398 179.302 176.870 0.057 0.000 1.094 137 L CA 1.337 56.154 54.840 -0.037 0.000 0.763 137 L CB -0.450 41.455 42.059 -0.257 0.000 0.908 137 L HN 0.329 nan 8.230 nan 0.000 0.437 138 L N -0.403 120.858 121.223 0.065 0.000 2.093 138 L HA -0.166 4.174 4.340 0.000 0.000 0.208 138 L C 2.851 179.790 176.870 0.114 0.000 1.085 138 L CA 1.061 55.950 54.840 0.082 0.000 0.755 138 L CB -0.593 41.497 42.059 0.050 0.000 0.904 138 L HN 0.220 nan 8.230 nan 0.000 0.435 139 A N 0.013 122.899 122.820 0.111 0.000 1.930 139 A HA -0.212 4.108 4.320 0.000 0.000 0.217 139 A C 2.526 180.211 177.584 0.169 0.000 1.175 139 A CA 1.880 53.989 52.037 0.121 0.000 0.627 139 A CB -0.671 18.392 19.000 0.104 0.000 0.815 139 A HN 0.514 nan 8.150 nan 0.000 0.443 140 S N -0.394 115.435 115.700 0.215 0.000 2.402 140 S HA 0.016 4.486 4.470 0.000 0.000 0.229 140 S C 1.988 176.790 174.600 0.338 0.000 1.021 140 S CA 1.311 59.682 58.200 0.284 0.000 0.974 140 S CB -1.036 62.458 63.200 0.489 0.000 0.800 140 S HN 0.660 nan 8.310 nan 0.000 0.484 141 G N 1.104 110.119 108.800 0.357 0.000 2.432 141 G HA2 -0.059 3.901 3.960 0.000 0.000 0.219 141 G HA3 -0.059 3.901 3.960 0.000 0.000 0.219 141 G C 1.364 176.476 174.900 0.355 0.000 1.135 141 G CA 0.974 46.336 45.100 0.438 0.000 0.767 141 G HN 0.500 nan 8.290 nan 0.000 0.550 142 V N 1.631 121.693 119.914 0.248 0.000 2.346 142 V HA -0.132 3.988 4.120 0.000 0.000 0.244 142 V C 3.185 179.438 176.094 0.265 0.000 1.037 142 V CA 2.125 64.553 62.300 0.213 0.000 1.029 142 V CB -0.363 31.546 31.823 0.142 0.000 0.663 142 V HN 0.571 nan 8.190 nan 0.000 0.454 143 S N 0.077 115.932 115.700 0.260 0.000 2.419 143 S HA -0.137 4.333 4.470 0.000 0.000 0.233 143 S C 2.004 176.745 174.600 0.234 0.000 1.016 143 S CA 1.628 60.023 58.200 0.324 0.000 0.974 143 S CB -0.613 62.739 63.200 0.253 0.000 0.786 143 S HN 0.555 nan 8.310 nan 0.000 0.492 144 I N 1.474 122.146 120.570 0.171 0.000 2.617 144 I HA -0.103 4.067 4.170 0.000 0.000 0.256 144 I C 1.869 178.131 176.117 0.242 0.000 1.167 144 I CA 1.157 62.515 61.300 0.096 0.000 1.469 144 I CB -0.260 37.686 38.000 -0.089 0.000 1.098 144 I HN 0.294 nan 8.210 nan 0.000 0.436 145 T N 0.095 114.844 114.554 0.326 0.000 2.857 145 T HA -0.199 4.151 4.350 0.000 0.000 0.266 145 T C 1.264 176.238 174.700 0.457 0.000 1.048 145 T CA 1.254 63.605 62.100 0.418 0.000 1.139 145 T CB -0.398 68.689 68.868 0.364 0.000 0.874 145 T HN 0.638 nan 8.240 nan 0.000 0.455 146 W N 2.784 124.187 121.300 0.171 0.000 2.379 146 W HA 0.083 4.743 4.660 0.000 0.000 0.307 146 W C 2.463 179.062 176.519 0.133 0.000 1.200 146 W CA 0.556 57.969 57.345 0.113 0.000 1.297 146 W CB -1.080 28.412 29.460 0.054 0.000 1.140 146 W HN 0.228 nan 8.180 nan 0.000 0.507 147 A N -0.224 122.557 122.820 -0.064 0.000 1.917 147 A HA -0.312 4.008 4.320 0.000 0.000 0.219 147 A C 2.209 179.722 177.584 -0.119 0.000 1.182 147 A CA 2.080 53.964 52.037 -0.255 0.000 0.633 147 A CB -1.582 17.350 19.000 -0.114 0.000 0.819 147 A HN 0.689 nan 8.150 nan 0.000 0.448 148 H N -1.822 117.262 119.070 0.022 0.000 2.299 148 H HA -0.140 4.416 4.556 0.000 0.000 0.302 148 H C 1.994 177.266 175.328 -0.093 0.000 1.078 148 H CA 1.487 57.501 56.048 -0.057 0.000 1.323 148 H CB -0.182 29.724 29.762 0.239 0.000 1.381 148 H HN 0.672 nan 8.280 nan 0.000 0.498 149 H N -0.577 118.494 119.070 0.001 0.000 2.489 149 H HA -0.072 4.484 4.556 0.000 0.000 0.293 149 H C 2.393 177.694 175.328 -0.046 0.000 1.066 149 H CA 0.912 56.928 56.048 -0.055 0.000 1.305 149 H CB 0.374 30.177 29.762 0.068 0.000 1.386 149 H HN 0.302 nan 8.280 nan 0.000 0.551 150 S N 0.442 116.167 115.700 0.042 0.000 2.357 150 S HA -0.086 4.384 4.470 0.000 0.000 0.221 150 S C 2.172 176.693 174.600 -0.131 0.000 1.031 150 S CA 0.404 58.596 58.200 -0.012 0.000 0.982 150 S CB -0.139 62.998 63.200 -0.106 0.000 0.853 150 S HN 0.167 nan 8.310 nan 0.000 0.458 151 L N 1.923 122.978 121.223 -0.279 0.000 2.012 151 L HA -0.004 4.336 4.340 0.000 0.000 0.210 151 L C 2.130 178.850 176.870 -0.250 0.000 1.073 151 L CA 1.868 56.492 54.840 -0.360 0.000 0.748 151 L CB -0.559 41.083 42.059 -0.694 0.000 0.891 151 L HN 0.332 nan 8.230 nan 0.000 0.431 152 M N -1.160 118.273 119.600 -0.278 0.000 2.446 152 M HA -0.171 4.309 4.480 0.000 0.000 0.263 152 M C 1.113 177.365 176.300 -0.080 0.000 1.066 152 M CA 1.332 56.532 55.300 -0.167 0.000 1.087 152 M CB -0.302 32.126 32.600 -0.288 0.000 1.406 152 M HN 0.300 nan 8.290 nan 0.000 0.459 153 E N -0.163 120.001 120.200 -0.059 0.000 2.451 153 E HA 0.181 4.531 4.350 0.000 0.000 0.194 153 E C 0.966 177.562 176.600 -0.008 0.000 1.027 153 E CA 0.002 56.398 56.400 -0.007 0.000 0.914 153 E CB 0.259 29.980 29.700 0.035 0.000 1.054 153 E HN 0.586 nan 8.360 nan 0.000 0.461 154 G N 2.575 111.355 108.800 -0.033 0.000 2.203 154 G HA2 -0.287 3.673 3.960 0.000 0.000 0.263 154 G HA3 -0.287 3.673 3.960 0.000 0.000 0.263 154 G C -0.087 174.788 174.900 -0.042 0.000 1.012 154 G CA 0.594 45.676 45.100 -0.031 0.000 0.749 154 G HN 0.342 nan 8.290 nan 0.000 0.512 155 D N -0.140 120.234 120.400 -0.044 0.000 2.441 155 D HA 0.278 4.918 4.640 0.000 0.000 0.221 155 D C 1.524 177.756 176.300 -0.114 0.000 1.156 155 D CA -0.583 53.392 54.000 -0.043 0.000 0.896 155 D CB 0.333 41.167 40.800 0.057 0.000 1.028 155 D HN 0.388 nan 8.370 nan 0.000 0.509 156 R N 4.047 124.456 120.500 -0.152 0.000 2.070 156 R HA -0.157 4.183 4.340 0.000 0.000 0.233 156 R C 1.872 178.030 176.300 -0.236 0.000 1.137 156 R CA 1.267 57.235 56.100 -0.220 0.000 0.945 156 R CB 0.045 30.198 30.300 -0.244 0.000 0.845 156 R HN 0.303 nan 8.270 nan 0.000 0.430 157 K N -0.432 119.824 120.400 -0.240 0.000 2.044 157 K HA -0.229 4.091 4.320 0.000 0.000 0.210 157 K C 1.913 178.393 176.600 -0.200 0.000 1.049 157 K CA 2.229 58.363 56.287 -0.255 0.000 0.927 157 K CB -0.225 32.075 32.500 -0.334 0.000 0.713 157 K HN 0.495 nan 8.250 nan 0.000 0.443 158 H N -0.751 118.263 119.070 -0.092 0.000 2.428 158 H HA -0.057 4.499 4.556 0.000 0.000 0.296 158 H C 2.110 177.199 175.328 -0.398 0.000 1.062 158 H CA 0.985 56.957 56.048 -0.127 0.000 1.350 158 H CB 0.120 29.935 29.762 0.089 0.000 1.403 158 H HN 0.193 nan 8.280 nan 0.000 0.533 159 M N 0.932 120.393 119.600 -0.232 0.000 2.086 159 M HA -0.163 4.317 4.480 0.000 0.000 0.261 159 M C 1.949 178.073 176.300 -0.292 0.000 1.067 159 M CA 1.547 56.641 55.300 -0.344 0.000 1.116 159 M CB -0.514 31.889 32.600 -0.328 0.000 1.348 159 M HN 0.334 nan 8.290 nan 0.000 0.407 160 L N -0.384 120.707 121.223 -0.221 0.000 2.012 160 L HA -0.281 4.059 4.340 0.000 0.000 0.210 160 L C 2.616 179.505 176.870 0.032 0.000 1.073 160 L CA 1.619 56.397 54.840 -0.104 0.000 0.748 160 L CB -0.790 41.160 42.059 -0.182 0.000 0.891 160 L HN 0.428 nan 8.230 nan 0.000 0.431 161 Q N -0.327 119.431 119.800 -0.071 0.000 1.975 161 Q HA -0.266 4.074 4.340 0.000 0.000 0.205 161 Q C 2.345 178.268 176.000 -0.129 0.000 0.990 161 Q CA 2.217 58.009 55.803 -0.019 0.000 0.845 161 Q CB -0.221 28.551 28.738 0.056 0.000 0.913 161 Q HN 0.533 nan 8.270 nan 0.000 0.420 162 A N 0.400 122.830 122.820 -0.650 0.000 1.917 162 A HA -0.221 4.099 4.320 0.000 0.000 0.219 162 A C 1.972 179.415 177.584 -0.235 0.000 1.182 162 A CA 1.588 53.179 52.037 -0.744 0.000 0.633 162 A CB -0.869 17.329 19.000 -1.337 0.000 0.819 162 A HN 0.474 nan 8.150 nan 0.000 0.448 163 L N -1.575 119.560 121.223 -0.147 0.000 2.056 163 L HA -0.062 4.278 4.340 0.000 0.000 0.207 163 L C 2.182 179.019 176.870 -0.054 0.000 1.078 163 L CA 2.191 57.016 54.840 -0.025 0.000 0.749 163 L CB -0.981 41.157 42.059 0.132 0.000 0.901 163 L HN 0.447 nan 8.230 nan 0.000 0.433 164 F N 0.043 119.914 119.950 -0.132 0.000 2.095 164 F HA -0.240 4.287 4.527 0.000 0.000 0.298 164 F C 2.232 177.908 175.800 -0.205 0.000 1.104 164 F CA 1.925 59.758 58.000 -0.279 0.000 1.232 164 F CB -0.329 38.562 39.000 -0.181 0.000 0.987 164 F HN 0.089 nan 8.300 nan 0.000 0.475 165 I N -0.280 120.218 120.570 -0.120 0.000 2.127 165 I HA -0.360 3.810 4.170 0.000 0.000 0.241 165 I C 2.293 178.279 176.117 -0.219 0.000 1.075 165 I CA 1.894 63.098 61.300 -0.160 0.000 1.334 165 I CB -1.081 36.972 38.000 0.087 0.000 1.040 165 I HN 0.146 nan 8.210 nan 0.000 0.405 166 T N 1.339 115.791 114.554 -0.169 0.000 2.653 166 T HA -0.230 4.120 4.350 0.000 0.000 0.268 166 T C 1.881 176.378 174.700 -0.339 0.000 1.035 166 T CA 1.757 63.728 62.100 -0.215 0.000 1.154 166 T CB -0.403 68.282 68.868 -0.304 0.000 0.862 166 T HN 0.263 nan 8.240 nan 0.000 0.441 167 I N 0.899 121.211 120.570 -0.430 0.000 2.252 167 I HA -0.165 4.005 4.170 0.000 0.000 0.245 167 I C 2.684 178.581 176.117 -0.366 0.000 1.102 167 I CA 1.148 62.179 61.300 -0.449 0.000 1.385 167 I CB -0.580 37.122 38.000 -0.498 0.000 1.064 167 I HN 0.258 nan 8.210 nan 0.000 0.414 168 T N 1.288 115.547 114.554 -0.491 0.000 2.833 168 T HA -0.111 4.239 4.350 0.000 0.000 0.269 168 T C 1.918 176.533 174.700 -0.142 0.000 1.054 168 T CA 1.147 63.007 62.100 -0.400 0.000 1.135 168 T CB -0.231 68.284 68.868 -0.587 0.000 0.869 168 T HN 0.247 nan 8.240 nan 0.000 0.466 169 L N 0.607 121.784 121.223 -0.077 0.000 2.027 169 L HA 0.033 4.373 4.340 0.000 0.000 0.206 169 L C 3.088 180.087 176.870 0.215 0.000 1.074 169 L CA 1.376 56.283 54.840 0.111 0.000 0.745 169 L CB -1.136 40.998 42.059 0.125 0.000 0.898 169 L HN 0.342 nan 8.230 nan 0.000 0.433 170 G N -0.276 108.641 108.800 0.196 0.000 2.440 170 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 170 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 170 G C 1.630 176.670 174.900 0.234 0.000 1.154 170 G CA 0.951 46.251 45.100 0.333 0.000 0.767 170 G HN 0.169 nan 8.290 nan 0.000 0.552 171 V N -0.147 119.843 119.914 0.128 0.000 2.295 171 V HA -0.213 3.907 4.120 0.000 0.000 0.246 171 V C 2.305 178.505 176.094 0.177 0.000 1.049 171 V CA 1.915 64.282 62.300 0.112 0.000 1.024 171 V CB -0.642 31.197 31.823 0.026 0.000 0.648 171 V HN 0.491 nan 8.190 nan 0.000 0.447 172 Y N 0.314 120.629 120.300 0.024 0.000 2.165 172 Y HA -0.310 4.240 4.550 0.000 0.000 0.286 172 Y C 2.223 178.137 175.900 0.023 0.000 1.155 172 Y CA 1.726 59.832 58.100 0.010 0.000 1.164 172 Y CB -0.705 37.753 38.460 -0.003 0.000 0.978 172 Y HN 0.335 nan 8.280 nan 0.000 0.513 173 F N 0.399 120.282 119.950 -0.112 0.000 2.102 173 F HA -0.236 4.291 4.527 0.000 0.000 0.298 173 F C 2.215 177.866 175.800 -0.249 0.000 1.105 173 F CA 2.479 60.306 58.000 -0.288 0.000 1.239 173 F CB -0.709 38.135 39.000 -0.259 0.000 0.991 173 F HN -0.028 nan 8.300 nan 0.000 0.474 174 T N 2.059 116.770 114.554 0.261 0.000 2.699 174 T HA -0.218 4.132 4.350 0.000 0.000 0.268 174 T C 2.044 176.701 174.700 -0.073 0.000 1.036 174 T CA 1.938 64.122 62.100 0.139 0.000 1.147 174 T CB -0.611 68.353 68.868 0.160 0.000 0.862 174 T HN 0.298 nan 8.240 nan 0.000 0.446 175 L N 0.131 121.316 121.223 -0.063 0.000 2.072 175 L HA 0.026 4.366 4.340 0.000 0.000 0.205 175 L C 2.569 179.337 176.870 -0.171 0.000 1.079 175 L CA 0.963 55.760 54.840 -0.072 0.000 0.752 175 L CB -0.662 41.406 42.059 0.014 0.000 0.906 175 L HN 0.233 nan 8.230 nan 0.000 0.436 176 L N -0.464 120.563 121.223 -0.327 0.000 2.012 176 L HA -0.257 4.083 4.340 0.000 0.000 0.210 176 L C 2.724 179.384 176.870 -0.350 0.000 1.073 176 L CA 1.225 55.832 54.840 -0.388 0.000 0.748 176 L CB -0.458 41.229 42.059 -0.620 0.000 0.891 176 L HN 0.293 nan 8.230 nan 0.000 0.431 177 Q N 0.021 119.508 119.800 -0.523 0.000 2.124 177 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 177 Q C 2.180 177.959 176.000 -0.369 0.000 0.977 177 Q CA 1.990 57.477 55.803 -0.526 0.000 0.850 177 Q CB -0.254 28.048 28.738 -0.727 0.000 0.901 177 Q HN 0.457 nan 8.270 nan 0.000 0.429 178 A N -0.612 122.060 122.820 -0.246 0.000 1.877 178 A HA -0.199 4.121 4.320 0.000 0.000 0.216 178 A C 2.273 179.896 177.584 0.066 0.000 1.186 178 A CA 1.974 53.965 52.037 -0.077 0.000 0.620 178 A CB -1.186 17.794 19.000 -0.034 0.000 0.822 178 A HN 0.458 nan 8.150 nan 0.000 0.443 179 S N -0.794 114.919 115.700 0.021 0.000 2.356 179 S HA -0.186 4.284 4.470 0.000 0.000 0.223 179 S C 1.979 176.681 174.600 0.170 0.000 1.032 179 S CA 1.580 59.837 58.200 0.094 0.000 1.005 179 S CB -0.414 62.804 63.200 0.030 0.000 0.867 179 S HN 0.531 nan 8.310 nan 0.000 0.449 180 E N -0.012 120.256 120.200 0.113 0.000 2.118 180 E HA -0.118 4.232 4.350 0.000 0.000 0.195 180 E C 1.858 178.654 176.600 0.327 0.000 0.992 180 E CA 1.029 57.541 56.400 0.186 0.000 0.804 180 E CB -0.447 29.359 29.700 0.177 0.000 0.741 180 E HN 0.635 nan 8.360 nan 0.000 0.458 181 Y N -0.250 120.150 120.300 0.167 0.000 2.181 181 Y HA -0.225 4.325 4.550 0.000 0.000 0.288 181 Y C 2.247 178.251 175.900 0.174 0.000 1.146 181 Y CA 0.693 58.942 58.100 0.247 0.000 1.164 181 Y CB -1.067 37.566 38.460 0.288 0.000 0.982 181 Y HN 0.185 nan 8.280 nan 0.000 0.515 182 Y N 1.125 121.554 120.300 0.215 0.000 2.109 182 Y HA -0.190 4.360 4.550 0.000 0.000 0.285 182 Y C 2.171 178.099 175.900 0.046 0.000 1.131 182 Y CA 1.735 59.894 58.100 0.098 0.000 1.121 182 Y CB -0.059 38.448 38.460 0.078 0.000 0.987 182 Y HN -0.042 nan 8.280 nan 0.000 0.495 183 E N 1.018 121.244 120.200 0.044 0.000 2.401 183 E HA -0.059 4.291 4.350 0.000 0.000 0.199 183 E C 0.585 177.124 176.600 -0.101 0.000 1.023 183 E CA 0.705 57.080 56.400 -0.041 0.000 0.859 183 E CB -0.700 29.044 29.700 0.073 0.000 0.780 183 E HN 0.409 nan 8.360 nan 0.000 0.523 184 A N 3.256 125.990 122.820 -0.142 0.000 2.491 184 A HA 0.127 4.447 4.320 0.000 0.000 0.261 184 A C -1.032 176.369 177.584 -0.304 0.000 1.101 184 A CA -0.932 50.912 52.037 -0.322 0.000 0.772 184 A CB 0.229 18.889 19.000 -0.567 0.000 1.043 184 A HN -0.066 nan 8.150 nan 0.000 0.501 185 P HA -0.055 nan 4.420 nan 0.000 0.223 185 P C 0.142 177.479 177.300 0.061 0.000 1.151 185 P CA 0.930 64.033 63.100 0.005 0.000 0.787 185 P CB -0.206 31.569 31.700 0.124 0.000 0.788 186 F N 0.064 119.997 119.950 -0.028 0.000 2.432 186 F HA 0.671 5.198 4.527 0.000 0.000 0.329 186 F C 0.655 176.466 175.800 0.019 0.000 1.076 186 F CA -1.081 56.912 58.000 -0.011 0.000 1.018 186 F CB 0.406 39.401 39.000 -0.008 0.000 1.201 186 F HN -0.276 nan 8.300 nan 0.000 0.489 187 T N -0.904 113.668 114.554 0.029 0.000 2.905 187 T HA 0.377 4.727 4.350 0.000 0.000 0.283 187 T C 0.687 175.211 174.700 -0.294 0.000 1.031 187 T CA -0.718 61.203 62.100 -0.298 0.000 1.002 187 T CB 1.657 70.385 68.868 -0.233 0.000 1.200 187 T HN 0.898 nan 8.240 nan 0.000 0.560 188 I N 0.879 121.077 120.570 -0.621 0.000 2.493 188 I HA -0.125 4.045 4.170 0.000 0.000 0.254 188 I C 2.118 178.200 176.117 -0.058 0.000 1.160 188 I CA 1.391 62.505 61.300 -0.308 0.000 1.445 188 I CB -0.107 37.679 38.000 -0.358 0.000 1.086 188 I HN 0.817 nan 8.210 nan 0.000 0.433 189 S N -1.006 114.638 115.700 -0.092 0.000 2.607 189 S HA -0.003 4.467 4.470 0.000 0.000 0.224 189 S C 0.624 175.226 174.600 0.005 0.000 0.969 189 S CA -0.001 58.174 58.200 -0.042 0.000 0.927 189 S CB -0.445 62.712 63.200 -0.071 0.000 0.772 189 S HN 0.342 nan 8.310 nan 0.000 0.533 190 D N 2.863 123.292 120.400 0.049 0.000 2.934 190 D HA 0.492 5.132 4.640 0.000 0.000 0.237 190 D C 1.218 177.570 176.300 0.086 0.000 1.158 190 D CA 0.793 54.833 54.000 0.066 0.000 0.971 190 D CB -0.294 40.570 40.800 0.106 0.000 1.123 190 D HN 0.520 nan 8.370 nan 0.000 0.467 191 G N -0.476 108.368 108.800 0.073 0.000 2.698 191 G HA2 -0.312 3.648 3.960 0.000 0.000 0.233 191 G HA3 -0.312 3.648 3.960 0.000 0.000 0.233 191 G C 1.021 176.018 174.900 0.162 0.000 1.352 191 G CA -0.314 44.841 45.100 0.092 0.000 0.879 191 G HN 0.313 nan 8.290 nan 0.000 0.567 192 V N -0.004 120.027 119.914 0.195 0.000 2.594 192 V HA -0.089 4.031 4.120 0.000 0.000 0.253 192 V C 2.166 178.498 176.094 0.396 0.000 1.069 192 V CA 3.089 65.555 62.300 0.276 0.000 1.082 192 V CB -0.855 31.143 31.823 0.292 0.000 0.680 192 V HN 0.712 nan 8.190 nan 0.000 0.469 193 Y N 1.229 121.676 120.300 0.245 0.000 2.092 193 Y HA -0.017 4.533 4.550 0.000 0.000 0.282 193 Y C 2.368 178.418 175.900 0.250 0.000 1.126 193 Y CA 2.109 60.347 58.100 0.231 0.000 1.111 193 Y CB -0.926 37.384 38.460 -0.251 0.000 0.987 193 Y HN 0.231 nan 8.280 nan 0.000 0.489 194 G N -1.046 107.995 108.800 0.401 0.000 2.462 194 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 194 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 194 G C 1.710 176.888 174.900 0.463 0.000 1.121 194 G CA 1.114 46.523 45.100 0.514 0.000 0.758 194 G HN 0.451 nan 8.290 nan 0.000 0.559 195 S N 0.521 116.405 115.700 0.306 0.000 2.325 195 S HA -0.134 4.336 4.470 0.000 0.000 0.213 195 S C 2.805 177.547 174.600 0.235 0.000 1.031 195 S CA 2.065 60.411 58.200 0.244 0.000 0.984 195 S CB -0.847 62.471 63.200 0.196 0.000 0.939 195 S HN 0.686 nan 8.310 nan 0.000 0.438 196 T N 0.383 115.074 114.554 0.228 0.000 2.778 196 T HA -0.162 4.188 4.350 0.000 0.000 0.269 196 T C 1.523 176.244 174.700 0.036 0.000 1.050 196 T CA 1.334 63.537 62.100 0.172 0.000 1.137 196 T CB -0.740 68.297 68.868 0.281 0.000 0.860 196 T HN 0.301 nan 8.240 nan 0.000 0.468 197 F N 1.312 121.180 119.950 -0.137 0.000 2.022 197 F HA 0.091 4.618 4.527 0.000 0.000 0.293 197 F C 1.912 177.563 175.800 -0.248 0.000 1.142 197 F CA 1.248 59.053 58.000 -0.326 0.000 1.177 197 F CB -0.387 38.343 39.000 -0.451 0.000 0.982 197 F HN 0.094 nan 8.300 nan 0.000 0.473 198 F N -0.170 119.961 119.950 0.302 0.000 2.269 198 F HA -0.160 4.367 4.527 0.000 0.000 0.301 198 F C 2.146 177.930 175.800 -0.026 0.000 1.082 198 F CA 1.004 59.059 58.000 0.092 0.000 1.360 198 F CB -0.909 38.084 39.000 -0.012 0.000 1.041 198 F HN -0.140 nan 8.300 nan 0.000 0.512 199 V N -0.280 119.693 119.914 0.098 0.000 2.255 199 V HA -0.242 3.878 4.120 0.000 0.000 0.243 199 V C 2.547 178.530 176.094 -0.185 0.000 1.038 199 V CA 1.665 63.917 62.300 -0.082 0.000 1.008 199 V CB -1.268 30.509 31.823 -0.076 0.000 0.645 199 V HN 0.319 nan 8.190 nan 0.000 0.449 200 A N 1.032 123.721 122.820 -0.218 0.000 1.841 200 A HA -0.286 4.034 4.320 0.000 0.000 0.216 200 A C 2.520 180.138 177.584 0.057 0.000 1.199 200 A CA 3.186 55.120 52.037 -0.172 0.000 0.621 200 A CB -1.417 17.416 19.000 -0.278 0.000 0.835 200 A HN 0.632 nan 8.150 nan 0.000 0.445 201 T N -2.531 111.979 114.554 -0.074 0.000 2.881 201 T HA 0.023 4.373 4.350 0.000 0.000 0.270 201 T C 1.796 176.706 174.700 0.350 0.000 1.068 201 T CA 1.739 63.918 62.100 0.132 0.000 1.131 201 T CB -0.842 67.974 68.868 -0.087 0.000 0.871 201 T HN 0.508 nan 8.240 nan 0.000 0.479 202 G N 0.078 109.048 108.800 0.283 0.000 2.402 202 G HA2 -0.021 3.939 3.960 0.000 0.000 0.216 202 G HA3 -0.021 3.939 3.960 0.000 0.000 0.216 202 G C 1.195 176.223 174.900 0.214 0.000 1.162 202 G CA 0.360 45.644 45.100 0.305 0.000 0.777 202 G HN 0.469 nan 8.290 nan 0.000 0.539 203 F N 0.367 120.440 119.950 0.204 0.000 2.163 203 F HA 0.050 4.577 4.527 0.000 0.000 0.297 203 F C 2.445 178.501 175.800 0.426 0.000 1.094 203 F CA 1.044 59.187 58.000 0.239 0.000 1.290 203 F CB -0.575 38.392 39.000 -0.054 0.000 1.017 203 F HN 0.257 nan 8.300 nan 0.000 0.483 204 H N -0.253 119.172 119.070 0.591 0.000 2.353 204 H HA -0.108 4.448 4.556 0.000 0.000 0.300 204 H C 2.344 177.858 175.328 0.309 0.000 1.090 204 H CA 1.541 57.835 56.048 0.409 0.000 1.327 204 H CB -0.512 29.401 29.762 0.251 0.000 1.383 204 H HN 0.326 nan 8.280 nan 0.000 0.508 205 G N 1.423 110.437 108.800 0.357 0.000 2.440 205 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 205 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 205 G C 1.870 176.892 174.900 0.203 0.000 1.154 205 G CA 0.835 46.091 45.100 0.260 0.000 0.767 205 G HN 0.433 nan 8.290 nan 0.000 0.552 206 L N 0.098 121.508 121.223 0.311 0.000 2.017 206 L HA -0.054 4.286 4.340 0.000 0.000 0.208 206 L C 2.608 179.687 176.870 0.348 0.000 1.073 206 L CA 2.241 57.284 54.840 0.338 0.000 0.745 206 L CB -0.795 41.531 42.059 0.445 0.000 0.894 206 L HN 0.271 nan 8.230 nan 0.000 0.432 207 H N -1.221 117.987 119.070 0.230 0.000 2.422 207 H HA -0.106 4.450 4.556 0.000 0.000 0.298 207 H C 2.262 177.619 175.328 0.049 0.000 1.098 207 H CA 1.615 57.789 56.048 0.210 0.000 1.315 207 H CB -0.600 29.277 29.762 0.192 0.000 1.382 207 H HN 0.235 nan 8.280 nan 0.000 0.523 208 V N 0.522 120.411 119.914 -0.042 0.000 2.295 208 V HA -0.235 3.885 4.120 0.000 0.000 0.246 208 V C 2.401 178.583 176.094 0.148 0.000 1.049 208 V CA 1.799 64.006 62.300 -0.156 0.000 1.024 208 V CB -0.483 31.116 31.823 -0.374 0.000 0.648 208 V HN 0.391 nan 8.190 nan 0.000 0.447 209 I N -0.582 120.085 120.570 0.161 0.000 2.226 209 I HA -0.256 3.914 4.170 0.000 0.000 0.245 209 I C 2.290 178.535 176.117 0.215 0.000 1.100 209 I CA 1.751 63.160 61.300 0.181 0.000 1.374 209 I CB -0.314 37.779 38.000 0.156 0.000 1.057 209 I HN 0.248 nan 8.210 nan 0.000 0.413 210 I N 0.790 121.506 120.570 0.244 0.000 2.127 210 I HA -0.236 3.934 4.170 0.000 0.000 0.241 210 I C 2.705 179.044 176.117 0.368 0.000 1.075 210 I CA 1.892 63.347 61.300 0.258 0.000 1.334 210 I CB -0.875 37.283 38.000 0.264 0.000 1.040 210 I HN 0.227 nan 8.210 nan 0.000 0.405 211 G N -0.450 108.696 108.800 0.575 0.000 2.440 211 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 211 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 211 G C 1.777 176.944 174.900 0.446 0.000 1.154 211 G CA 1.130 46.678 45.100 0.746 0.000 0.767 211 G HN 0.374 nan 8.290 nan 0.000 0.552 212 S N 0.124 116.050 115.700 0.376 0.000 2.356 212 S HA -0.126 4.344 4.470 0.000 0.000 0.223 212 S C 2.559 177.199 174.600 0.066 0.000 1.032 212 S CA 1.739 59.987 58.200 0.081 0.000 1.005 212 S CB -0.514 62.761 63.200 0.124 0.000 0.867 212 S HN 0.463 nan 8.310 nan 0.000 0.449 213 T N 2.250 116.894 114.554 0.149 0.000 2.684 213 T HA -0.092 4.258 4.350 0.000 0.000 0.267 213 T C 1.447 176.255 174.700 0.180 0.000 1.036 213 T CA 1.158 63.343 62.100 0.142 0.000 1.148 213 T CB -0.433 68.515 68.868 0.134 0.000 0.863 213 T HN 0.318 nan 8.240 nan 0.000 0.436 214 F N 1.841 121.775 119.950 -0.027 0.000 2.095 214 F HA -0.037 4.490 4.527 0.000 0.000 0.298 214 F C 2.059 177.798 175.800 -0.101 0.000 1.104 214 F CA 0.874 58.808 58.000 -0.111 0.000 1.232 214 F CB -1.055 37.858 39.000 -0.146 0.000 0.987 214 F HN 0.116 nan 8.300 nan 0.000 0.475 215 L N -0.432 120.778 121.223 -0.022 0.000 2.042 215 L HA -0.270 4.070 4.340 0.000 0.000 0.210 215 L C 2.589 179.431 176.870 -0.047 0.000 1.076 215 L CA 1.362 56.070 54.840 -0.220 0.000 0.749 215 L CB -0.700 41.106 42.059 -0.422 0.000 0.893 215 L HN 0.110 nan 8.230 nan 0.000 0.432 216 I N -0.867 119.711 120.570 0.013 0.000 2.226 216 I HA -0.280 3.890 4.170 0.000 0.000 0.245 216 I C 2.462 178.751 176.117 0.285 0.000 1.100 216 I CA 1.098 62.452 61.300 0.090 0.000 1.374 216 I CB -0.239 37.835 38.000 0.124 0.000 1.057 216 I HN 0.026 nan 8.210 nan 0.000 0.413 217 V N 0.291 120.375 119.914 0.283 0.000 2.255 217 V HA -0.350 3.770 4.120 0.000 0.000 0.247 217 V C 2.586 178.845 176.094 0.274 0.000 1.051 217 V CA 2.042 64.530 62.300 0.314 0.000 1.018 217 V CB -0.758 31.216 31.823 0.251 0.000 0.641 217 V HN 0.571 nan 8.190 nan 0.000 0.445 218 C N -0.488 118.951 119.300 0.231 0.000 2.403 218 C HA -0.193 4.267 4.460 0.000 0.000 0.279 218 C C 2.529 177.690 174.990 0.286 0.000 1.269 218 C CA 1.118 60.323 59.018 0.311 0.000 1.774 218 C CB -1.422 26.427 27.740 0.182 0.000 1.993 218 C HN 0.654 nan 8.230 nan 0.000 0.496 219 F N 0.919 120.876 119.950 0.011 0.000 2.051 219 F HA -0.095 4.432 4.527 0.000 0.000 0.296 219 F C 1.986 177.662 175.800 -0.206 0.000 1.122 219 F CA 1.709 59.622 58.000 -0.146 0.000 1.201 219 F CB -0.662 38.150 39.000 -0.314 0.000 0.978 219 F HN 0.161 nan 8.300 nan 0.000 0.472 220 F N 0.727 120.687 119.950 0.016 0.000 2.171 220 F HA -0.105 4.422 4.527 0.000 0.000 0.300 220 F C 2.546 178.152 175.800 -0.323 0.000 1.090 220 F CA 1.505 59.425 58.000 -0.133 0.000 1.293 220 F CB -0.814 38.197 39.000 0.018 0.000 1.013 220 F HN -0.126 nan 8.300 nan 0.000 0.486 221 R N -0.324 120.055 120.500 -0.202 0.000 2.115 221 R HA -0.192 4.148 4.340 0.000 0.000 0.230 221 R C 2.140 177.989 176.300 -0.753 0.000 1.111 221 R CA 1.303 56.980 56.100 -0.705 0.000 0.976 221 R CB -0.437 29.424 30.300 -0.733 0.000 0.870 221 R HN 0.238 nan 8.270 nan 0.000 0.445 222 Q N 1.326 120.825 119.800 -0.502 0.000 2.079 222 Q HA -0.081 4.259 4.340 0.000 0.000 0.200 222 Q C 1.913 177.618 176.000 -0.492 0.000 0.974 222 Q CA 1.457 57.024 55.803 -0.394 0.000 0.840 222 Q CB -0.310 28.276 28.738 -0.252 0.000 0.898 222 Q HN 0.328 nan 8.270 nan 0.000 0.430 223 L N 0.012 120.932 121.223 -0.504 0.000 2.079 223 L HA -0.184 4.156 4.340 0.000 0.000 0.210 223 L C 1.665 178.433 176.870 -0.169 0.000 1.081 223 L CA 1.609 56.205 54.840 -0.407 0.000 0.752 223 L CB -0.220 41.662 42.059 -0.294 0.000 0.896 223 L HN 0.196 nan 8.230 nan 0.000 0.433 224 K N -0.668 119.690 120.400 -0.070 0.000 2.469 224 K HA 0.070 4.390 4.320 0.000 0.000 0.201 224 K C -0.356 176.606 176.600 0.604 0.000 1.028 224 K CA -0.182 56.272 56.287 0.278 0.000 1.170 224 K CB 0.238 32.826 32.500 0.146 0.000 0.874 224 K HN 0.019 nan 8.250 nan 0.000 0.507 225 F N -0.662 119.268 119.950 -0.033 0.000 3.034 225 F HA -0.311 4.216 4.527 0.000 0.000 0.286 225 F C 0.901 176.738 175.800 0.062 0.000 0.804 225 F CA 0.610 58.614 58.000 0.008 0.000 1.161 225 F CB -2.928 36.088 39.000 0.027 0.000 1.317 225 F HN 0.452 nan 8.300 nan 0.000 0.453 226 H N -1.975 116.996 119.070 -0.166 0.000 2.457 226 H HA -0.017 4.539 4.556 0.000 0.000 0.294 226 H C 0.697 175.903 175.328 -0.203 0.000 1.064 226 H CA 0.576 56.464 56.048 -0.268 0.000 1.330 226 H CB 0.082 29.544 29.762 -0.499 0.000 1.395 226 H HN 0.077 nan 8.280 nan 0.000 0.541 227 F N 2.098 122.114 119.950 0.110 0.000 2.420 227 F HA 0.124 4.651 4.527 0.000 0.000 0.352 227 F C 1.113 176.951 175.800 0.063 0.000 1.108 227 F CA -0.975 57.066 58.000 0.067 0.000 1.162 227 F CB 0.758 39.748 39.000 -0.018 0.000 1.118 227 F HN -0.100 nan 8.300 nan 0.000 0.510 228 T N -1.566 113.179 114.554 0.317 0.000 2.934 228 T HA 0.276 4.626 4.350 0.000 0.000 0.283 228 T C 1.086 175.931 174.700 0.242 0.000 1.005 228 T CA -0.287 61.942 62.100 0.216 0.000 1.041 228 T CB 1.259 70.234 68.868 0.178 0.000 1.042 228 T HN 0.555 nan 8.240 nan 0.000 0.505 229 S N 0.979 116.770 115.700 0.151 0.000 2.528 229 S HA -0.089 4.381 4.470 0.000 0.000 0.244 229 S C 1.333 176.043 174.600 0.184 0.000 0.982 229 S CA 0.710 58.986 58.200 0.127 0.000 0.953 229 S CB -0.542 62.688 63.200 0.051 0.000 0.754 229 S HN 0.815 nan 8.310 nan 0.000 0.529 230 N N 0.054 118.853 118.700 0.166 0.000 2.239 230 N HA 0.051 4.791 4.740 0.000 0.000 0.208 230 N C -0.683 174.811 175.510 -0.026 0.000 1.200 230 N CA 0.054 53.139 53.050 0.059 0.000 0.895 230 N CB 0.733 39.252 38.487 0.052 0.000 1.085 230 N HN 0.593 nan 8.380 nan 0.000 0.500 231 H N 0.542 119.600 119.070 -0.021 0.000 2.860 231 H HA 0.187 4.743 4.556 0.000 0.000 0.312 231 H C -0.522 174.860 175.328 0.090 0.000 0.995 231 H CA -0.371 55.666 56.048 -0.019 0.000 1.311 231 H CB 0.154 29.959 29.762 0.071 0.000 1.478 231 H HN 0.217 nan 8.280 nan 0.000 0.508 232 H N 4.068 123.353 119.070 0.358 0.000 3.411 232 H HA -0.051 4.505 4.556 0.000 0.000 0.232 232 H C -0.098 175.230 175.328 -0.001 0.000 1.322 232 H CA -0.411 55.697 56.048 0.101 0.000 1.077 232 H CB -1.029 28.540 29.762 -0.321 0.000 2.741 232 H HN 0.537 nan 8.280 nan 0.000 0.596 233 F N 2.967 122.972 119.950 0.090 0.000 2.184 233 F HA -0.109 4.418 4.527 0.000 0.000 0.301 233 F C 2.263 178.015 175.800 -0.081 0.000 1.076 233 F CA 2.186 60.155 58.000 -0.052 0.000 1.295 233 F CB -0.093 38.894 39.000 -0.023 0.000 1.026 233 F HN 0.384 nan 8.300 nan 0.000 0.494 234 G N -0.598 108.271 108.800 0.114 0.000 2.422 234 G HA2 -0.337 3.623 3.960 0.000 0.000 0.218 234 G HA3 -0.337 3.623 3.960 0.000 0.000 0.218 234 G C 1.559 176.248 174.900 -0.352 0.000 1.146 234 G CA 0.867 45.998 45.100 0.053 0.000 0.769 234 G HN 0.495 nan 8.290 nan 0.000 0.547 235 F N 1.162 120.745 119.950 -0.611 0.000 2.187 235 F HA 0.142 4.669 4.527 0.000 0.000 0.295 235 F C 2.500 177.828 175.800 -0.786 0.000 1.091 235 F CA 1.482 59.017 58.000 -0.775 0.000 1.308 235 F CB -0.015 38.376 39.000 -1.015 0.000 1.030 235 F HN 0.207 nan 8.300 nan 0.000 0.487 236 E N 0.667 120.478 120.200 -0.649 0.000 2.070 236 E HA -0.232 4.118 4.350 0.000 0.000 0.197 236 E C 2.212 177.914 176.600 -1.496 0.000 1.004 236 E CA 1.771 57.585 56.400 -0.976 0.000 0.805 236 E CB -0.504 28.664 29.700 -0.887 0.000 0.744 236 E HN 0.459 nan 8.360 nan 0.000 0.451 237 A N 0.632 122.571 122.820 -1.467 0.000 1.858 237 A HA -0.065 4.255 4.320 0.000 0.000 0.216 237 A C 2.457 179.692 177.584 -0.582 0.000 1.190 237 A CA 2.094 53.534 52.037 -0.995 0.000 0.617 237 A CB -1.173 17.431 19.000 -0.659 0.000 0.827 237 A HN 0.385 nan 8.150 nan 0.000 0.443 238 A N -0.175 121.979 122.820 -1.109 0.000 1.948 238 A HA 0.056 4.376 4.320 0.000 0.000 0.220 238 A C 2.472 179.715 177.584 -0.569 0.000 1.177 238 A CA 2.417 53.723 52.037 -1.218 0.000 0.636 238 A CB -0.982 16.916 19.000 -1.836 0.000 0.815 238 A HN 1.095 nan 8.150 nan 0.000 0.449 239 A N -1.381 120.969 122.820 -0.784 0.000 1.873 239 A HA -0.074 4.246 4.320 0.000 0.000 0.215 239 A C 1.956 179.468 177.584 -0.120 0.000 1.186 239 A CA 1.414 53.103 52.037 -0.580 0.000 0.616 239 A CB -0.773 17.755 19.000 -0.787 0.000 0.823 239 A HN 0.705 nan 8.150 nan 0.000 0.442 240 W N -1.214 119.982 121.300 -0.173 0.000 2.355 240 W HA -0.140 4.520 4.660 0.000 0.000 0.309 240 W C 2.204 178.839 176.519 0.194 0.000 1.206 240 W CA 0.863 58.237 57.345 0.049 0.000 1.284 240 W CB -1.625 27.863 29.460 0.048 0.000 1.145 240 W HN 0.531 nan 8.180 nan 0.000 0.502 241 Y N -0.831 119.662 120.300 0.321 0.000 2.097 241 Y HA -0.283 4.267 4.550 0.000 0.000 0.282 241 Y C 2.605 178.736 175.900 0.385 0.000 1.152 241 Y CA 2.013 60.331 58.100 0.362 0.000 1.136 241 Y CB -1.195 37.485 38.460 0.366 0.000 0.975 241 Y HN 0.003 nan 8.280 nan 0.000 0.498 242 W N 0.214 121.561 121.300 0.078 0.000 2.325 242 W HA -0.315 4.345 4.660 0.000 0.000 0.299 242 W C 2.095 178.583 176.519 -0.051 0.000 1.215 242 W CA 2.241 59.530 57.345 -0.093 0.000 1.244 242 W CB -0.387 28.924 29.460 -0.249 0.000 1.140 242 W HN 0.288 nan 8.180 nan 0.000 0.523 243 H N -0.881 118.287 119.070 0.163 0.000 2.389 243 H HA -0.158 4.398 4.556 0.000 0.000 0.299 243 H C 1.896 177.215 175.328 -0.015 0.000 1.081 243 H CA 1.594 57.677 56.048 0.058 0.000 1.345 243 H CB -1.282 28.566 29.762 0.143 0.000 1.393 243 H HN 0.296 nan 8.280 nan 0.000 0.520 244 F N 1.130 121.098 119.950 0.030 0.000 2.069 244 F HA -0.222 4.305 4.527 0.000 0.000 0.298 244 F C 2.250 177.939 175.800 -0.186 0.000 1.113 244 F CA 1.158 59.114 58.000 -0.072 0.000 1.214 244 F CB -0.595 38.365 39.000 -0.067 0.000 0.978 244 F HN -0.126 nan 8.300 nan 0.000 0.474 245 V N 0.928 120.535 119.914 -0.512 0.000 2.287 245 V HA -0.342 3.778 4.120 0.000 0.000 0.248 245 V C 2.256 178.087 176.094 -0.437 0.000 1.053 245 V CA 2.338 64.234 62.300 -0.673 0.000 1.027 245 V CB -0.854 30.503 31.823 -0.776 0.000 0.646 245 V HN 0.445 nan 8.190 nan 0.000 0.447 246 D N 0.159 120.291 120.400 -0.446 0.000 2.116 246 D HA -0.159 4.481 4.640 0.000 0.000 0.193 246 D C 2.020 178.280 176.300 -0.066 0.000 0.998 246 D CA 1.752 55.605 54.000 -0.246 0.000 0.836 246 D CB -0.203 40.509 40.800 -0.148 0.000 0.951 246 D HN 0.269 nan 8.370 nan 0.000 0.449 247 V N -0.011 119.844 119.914 -0.098 0.000 2.427 247 V HA -0.174 3.946 4.120 0.000 0.000 0.248 247 V C 2.752 178.836 176.094 -0.016 0.000 1.051 247 V CA 1.043 63.332 62.300 -0.019 0.000 1.048 247 V CB -0.296 31.519 31.823 -0.013 0.000 0.666 247 V HN 0.102 nan 8.190 nan 0.000 0.456 248 V N -0.430 119.307 119.914 -0.294 0.000 2.287 248 V HA -0.305 3.815 4.120 0.000 0.000 0.248 248 V C 2.135 178.137 176.094 -0.153 0.000 1.053 248 V CA 2.463 64.544 62.300 -0.365 0.000 1.027 248 V CB -0.699 30.667 31.823 -0.762 0.000 0.646 248 V HN 0.812 nan 8.190 nan 0.000 0.447 249 W N 0.260 121.311 121.300 -0.415 0.000 2.342 249 W HA -0.198 4.462 4.660 0.000 0.000 0.297 249 W C 2.059 178.510 176.519 -0.112 0.000 1.213 249 W CA 1.526 58.604 57.345 -0.445 0.000 1.251 249 W CB -0.165 29.084 29.460 -0.352 0.000 1.136 249 W HN 0.251 nan 8.180 nan 0.000 0.526 250 L N -0.390 120.772 121.223 -0.101 0.000 2.046 250 L HA -0.255 4.085 4.340 0.000 0.000 0.208 250 L C 2.514 179.268 176.870 -0.192 0.000 1.077 250 L CA 1.491 56.231 54.840 -0.167 0.000 0.747 250 L CB -1.173 40.845 42.059 -0.067 0.000 0.896 250 L HN -0.139 nan 8.230 nan 0.000 0.432 251 F N -0.106 119.750 119.950 -0.157 0.000 2.171 251 F HA -0.199 4.328 4.527 0.000 0.000 0.300 251 F C 2.306 178.162 175.800 0.094 0.000 1.090 251 F CA 1.236 59.190 58.000 -0.077 0.000 1.293 251 F CB -0.405 38.417 39.000 -0.296 0.000 1.013 251 F HN -0.071 nan 8.300 nan 0.000 0.486 252 L N -1.620 119.680 121.223 0.129 0.000 2.005 252 L HA -0.267 4.073 4.340 0.000 0.000 0.207 252 L C 2.394 179.149 176.870 -0.190 0.000 1.072 252 L CA 1.586 56.363 54.840 -0.104 0.000 0.744 252 L CB -0.997 40.879 42.059 -0.306 0.000 0.895 252 L HN 0.120 nan 8.230 nan 0.000 0.433 253 Y N 0.438 120.349 120.300 -0.648 0.000 2.069 253 Y HA -0.311 4.239 4.550 0.000 0.000 0.278 253 Y C 2.450 178.346 175.900 -0.007 0.000 1.175 253 Y CA 1.990 59.788 58.100 -0.503 0.000 1.134 253 Y CB -0.460 37.541 38.460 -0.765 0.000 0.965 253 Y HN -0.159 nan 8.280 nan 0.000 0.498 254 V N -0.855 119.103 119.914 0.074 0.000 2.358 254 V HA -0.293 3.827 4.120 0.000 0.000 0.246 254 V C 2.336 178.533 176.094 0.172 0.000 1.047 254 V CA 2.191 64.591 62.300 0.165 0.000 1.035 254 V CB -0.686 31.168 31.823 0.052 0.000 0.658 254 V HN 0.447 nan 8.190 nan 0.000 0.452 255 S N -0.442 115.341 115.700 0.138 0.000 2.348 255 S HA 0.070 4.540 4.470 0.000 0.000 0.219 255 S C 1.832 176.524 174.600 0.154 0.000 1.033 255 S CA 1.319 59.642 58.200 0.205 0.000 0.974 255 S CB -0.102 63.204 63.200 0.177 0.000 0.868 255 S HN 0.458 nan 8.310 nan 0.000 0.459 256 I N -0.437 119.981 120.570 -0.252 0.000 2.429 256 I HA -0.031 4.139 4.170 0.000 0.000 0.247 256 I C 1.878 177.989 176.117 -0.011 0.000 1.099 256 I CA 1.035 62.084 61.300 -0.418 0.000 1.422 256 I CB -0.220 37.253 38.000 -0.878 0.000 1.112 256 I HN 0.231 nan 8.210 nan 0.000 0.430 257 Y N -0.907 119.355 120.300 -0.064 0.000 2.337 257 Y HA -0.193 4.357 4.550 0.000 0.000 0.293 257 Y C 2.135 178.055 175.900 0.034 0.000 1.123 257 Y CA 1.083 59.185 58.100 0.004 0.000 1.201 257 Y CB -0.118 38.264 38.460 -0.130 0.000 1.011 257 Y HN 0.277 nan 8.280 nan 0.000 0.545 258 W N -0.865 120.387 121.300 -0.080 0.000 3.049 258 W HA -0.055 4.605 4.660 0.000 0.000 0.286 258 W C 2.070 178.659 176.519 0.117 0.000 1.008 258 W CA -0.106 57.188 57.345 -0.085 0.000 1.886 258 W CB -1.524 27.793 29.460 -0.238 0.000 1.229 258 W HN 0.195 nan 8.180 nan 0.000 0.524 259 W N 1.795 123.140 121.300 0.074 0.000 2.325 259 W HA -0.105 4.555 4.660 0.000 0.000 0.299 259 W C 1.924 178.557 176.519 0.190 0.000 1.215 259 W CA 2.761 60.101 57.345 -0.009 0.000 1.244 259 W CB -0.647 28.790 29.460 -0.039 0.000 1.140 259 W HN 0.054 nan 8.180 nan 0.000 0.523 260 G N 0.103 109.206 108.800 0.505 0.000 3.379 260 G HA2 0.237 4.197 3.960 0.000 0.000 0.253 260 G HA3 0.237 4.197 3.960 0.000 0.000 0.253 260 G C -0.107 175.083 174.900 0.484 0.000 1.262 260 G CA 0.290 45.720 45.100 0.550 0.000 0.959 260 G HN 0.208 nan 8.290 nan 0.000 0.524 261 S N 0.000 115.840 115.700 0.233 0.000 2.498 261 S HA 0.000 4.470 4.470 0.000 0.000 0.327 261 S CA 0.000 58.277 58.200 0.128 0.000 1.107 261 S CB 0.000 63.293 63.200 0.155 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517