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 1i2q_1_A DATA FIRST_RESID 2 DATA SEQUENCE TDKLTSLRQY TTVVADTGDI AAMKLYQPQD ATTNPSLILN AAQIPEYRKL DATA SEQUENCE IDDAVAWAKQ QSNDRAQQIV DATDKLAVNI GLEILKLVPG RISTEVDARL DATA SEQUENCE SYDTEASIAK AKRLIKLYND AGISNDRILI KLASTWQGIR AAEQLEKEGI DATA SEQUENCE NCNLALLFSF AQARACAEAG VFLISPFVGR ILDWYKANTD KKEYAPAEDP DATA SEQUENCE GVVSVSEIYQ YYKEHGYETV VMGASFRNIG EILELAGCDR LTIAPALLKE DATA SEQUENCE LAESEGAIER KLSYTGEVKA RPARITESEF LWQHNQDPMA VDKLAEGIRK DATA SEQUENCE FAIDQEKLEK MIGDLL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.700 174.700 0.000 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 2 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 3 D N 0.124 120.524 120.400 0.001 0.000 2.388 3 D HA 0.409 5.052 4.640 0.004 0.000 0.254 3 D C 0.678 176.977 176.300 -0.002 0.000 1.111 3 D CA -0.675 53.327 54.000 0.003 0.000 0.993 3 D CB 1.747 42.553 40.800 0.011 0.000 1.118 3 D HN 0.445 nan 8.370 nan 0.000 0.502 4 K N -0.050 120.348 120.400 -0.004 0.000 2.057 4 K HA -0.025 4.298 4.320 0.004 0.000 0.207 4 K C 1.913 178.503 176.600 -0.017 0.000 1.049 4 K CA 0.646 56.928 56.287 -0.009 0.000 0.931 4 K CB -0.470 32.019 32.500 -0.019 0.000 0.714 4 K HN 0.403 nan 8.250 nan 0.000 0.440 5 L N 0.439 121.651 121.223 -0.019 0.000 2.012 5 L HA -0.266 4.076 4.340 0.004 0.000 0.210 5 L C 1.800 178.659 176.870 -0.018 0.000 1.073 5 L CA 1.794 56.621 54.840 -0.022 0.000 0.748 5 L CB -0.503 41.556 42.059 -0.001 0.000 0.891 5 L HN 0.312 nan 8.230 nan 0.000 0.431 6 T N -1.526 113.021 114.554 -0.012 0.000 2.746 6 T HA -0.192 4.161 4.350 0.004 0.000 0.267 6 T C 2.051 176.715 174.700 -0.061 0.000 1.039 6 T CA 1.618 63.702 62.100 -0.026 0.000 1.142 6 T CB -0.103 68.754 68.868 -0.018 0.000 0.866 6 T HN 0.333 nan 8.240 nan 0.000 0.444 7 S N 0.732 116.400 115.700 -0.054 0.000 2.368 7 S HA -0.047 4.426 4.470 0.004 0.000 0.224 7 S C 1.992 176.514 174.600 -0.130 0.000 1.029 7 S CA 0.720 58.868 58.200 -0.087 0.000 0.988 7 S CB -0.452 62.740 63.200 -0.013 0.000 0.838 7 S HN 0.327 nan 8.310 nan 0.000 0.462 8 L N 2.303 123.503 121.223 -0.037 0.000 2.079 8 L HA 0.014 4.356 4.340 0.004 0.000 0.210 8 L C 2.275 179.117 176.870 -0.047 0.000 1.081 8 L CA 1.758 56.607 54.840 0.015 0.000 0.752 8 L CB -0.621 41.437 42.059 -0.002 0.000 0.896 8 L HN 0.239 nan 8.230 nan 0.000 0.433 9 R N -0.801 119.652 120.500 -0.079 0.000 2.303 9 R HA -0.164 4.178 4.340 0.004 0.000 0.225 9 R C 2.031 178.249 176.300 -0.136 0.000 1.114 9 R CA 1.288 57.343 56.100 -0.075 0.000 1.007 9 R CB -0.305 29.963 30.300 -0.053 0.000 0.861 9 R HN 0.640 nan 8.270 nan 0.000 0.471 10 Q N -0.938 118.677 119.800 -0.308 0.000 2.187 10 Q HA -0.117 4.226 4.340 0.004 0.000 0.199 10 Q C 0.781 176.573 176.000 -0.347 0.000 0.957 10 Q CA 1.216 56.764 55.803 -0.425 0.000 0.857 10 Q CB 0.182 28.468 28.738 -0.753 0.000 0.929 10 Q HN 0.477 nan 8.270 nan 0.000 0.453 11 Y N -0.760 119.538 120.300 -0.002 0.000 2.535 11 Y HA 0.271 4.824 4.550 0.005 0.000 0.266 11 Y C 0.637 176.540 175.900 0.005 0.000 1.088 11 Y CA 0.055 58.155 58.100 0.001 0.000 1.285 11 Y CB 0.741 39.193 38.460 -0.015 0.000 1.166 11 Y HN -0.213 nan 8.280 nan 0.000 0.525 12 T N 0.078 114.712 114.554 0.133 0.000 2.893 12 T HA 0.343 4.695 4.350 0.004 0.000 0.293 12 T C -0.381 174.348 174.700 0.048 0.000 1.027 12 T CA -0.746 61.405 62.100 0.085 0.000 0.988 12 T CB 1.922 70.830 68.868 0.066 0.000 1.043 12 T HN -0.204 nan 8.240 nan 0.000 0.461 13 T N 2.600 117.186 114.554 0.053 0.000 2.814 13 T HA 0.341 4.694 4.350 0.004 0.000 0.297 13 T C 0.325 175.048 174.700 0.038 0.000 0.956 13 T CA -0.318 61.809 62.100 0.045 0.000 1.123 13 T CB 0.367 69.270 68.868 0.058 0.000 0.902 13 T HN 0.313 nan 8.240 nan 0.000 0.528 14 V N 5.031 124.961 119.914 0.027 0.000 2.498 14 V HA 0.375 4.498 4.120 0.004 0.000 0.279 14 V C 0.162 176.275 176.094 0.032 0.000 1.048 14 V CA -0.407 61.904 62.300 0.019 0.000 0.967 14 V CB 1.398 33.224 31.823 0.006 0.000 0.988 14 V HN 0.646 nan 8.190 nan 0.000 0.473 15 V N 3.721 123.654 119.914 0.033 0.000 2.656 15 V HA 0.759 4.881 4.120 0.004 0.000 0.307 15 V C 0.176 176.291 176.094 0.034 0.000 1.051 15 V CA -0.734 61.590 62.300 0.041 0.000 0.893 15 V CB 1.987 33.840 31.823 0.050 0.000 0.999 15 V HN 0.968 nan 8.190 nan 0.000 0.426 16 A N 2.064 124.908 122.820 0.041 0.000 2.290 16 A HA 0.622 4.945 4.320 0.004 0.000 0.310 16 A C -0.376 177.231 177.584 0.038 0.000 1.202 16 A CA -0.285 51.776 52.037 0.039 0.000 0.837 16 A CB 0.537 19.582 19.000 0.075 0.000 1.139 16 A HN 0.798 nan 8.150 nan 0.000 0.509 17 D N 1.709 122.126 120.400 0.029 0.000 2.518 17 D HA 0.491 5.133 4.640 0.004 0.000 0.230 17 D C -0.210 176.109 176.300 0.033 0.000 1.138 17 D CA 0.676 54.690 54.000 0.023 0.000 0.964 17 D CB 0.228 41.032 40.800 0.007 0.000 1.011 17 D HN 0.564 nan 8.370 nan 0.000 0.517 18 T N -0.098 114.483 114.554 0.044 0.000 2.770 18 T HA 0.485 4.838 4.350 0.004 0.000 0.323 18 T C 0.458 175.200 174.700 0.069 0.000 1.683 18 T CA -0.290 61.842 62.100 0.053 0.000 1.024 18 T CB 0.678 69.581 68.868 0.058 0.000 1.557 18 T HN 0.051 nan 8.240 nan 0.000 0.494 19 G N 0.902 109.751 108.800 0.082 0.000 3.233 19 G HA2 0.233 4.195 3.960 0.004 0.000 0.234 19 G HA3 0.233 4.195 3.960 0.004 0.000 0.234 19 G C -0.034 174.983 174.900 0.195 0.000 1.137 19 G CA -0.055 45.125 45.100 0.134 0.000 0.763 19 G HN 0.653 nan 8.290 nan 0.000 0.549 20 D N 1.351 121.814 120.400 0.105 0.000 2.347 20 D HA 0.128 4.770 4.640 0.004 0.000 0.235 20 D C 2.060 178.430 176.300 0.116 0.000 1.149 20 D CA -0.776 53.262 54.000 0.064 0.000 0.850 20 D CB 0.692 41.482 40.800 -0.018 0.000 1.061 20 D HN 0.248 nan 8.370 nan 0.000 0.487 21 I N 1.570 122.253 120.570 0.189 0.000 2.567 21 I HA -0.139 4.033 4.170 0.004 0.000 0.257 21 I C 1.766 177.929 176.117 0.077 0.000 1.184 21 I CA 0.794 62.176 61.300 0.137 0.000 1.451 21 I CB -0.248 37.846 38.000 0.157 0.000 1.089 21 I HN 0.268 nan 8.210 nan 0.000 0.441 22 A N 1.711 124.564 122.820 0.054 0.000 1.940 22 A HA -0.034 4.289 4.320 0.004 0.000 0.219 22 A C 2.573 180.160 177.584 0.005 0.000 1.176 22 A CA 1.907 53.954 52.037 0.016 0.000 0.631 22 A CB -0.821 18.178 19.000 -0.000 0.000 0.814 22 A HN 0.606 nan 8.150 nan 0.000 0.446 23 A N -1.083 121.772 122.820 0.060 0.000 1.968 23 A HA -0.003 4.319 4.320 0.004 0.000 0.217 23 A C 2.087 179.744 177.584 0.120 0.000 1.169 23 A CA 1.636 53.754 52.037 0.134 0.000 0.638 23 A CB -0.412 18.725 19.000 0.228 0.000 0.812 23 A HN 0.417 nan 8.150 nan 0.000 0.446 24 M N 0.268 119.920 119.600 0.085 0.000 2.117 24 M HA -0.130 4.353 4.480 0.004 0.000 0.262 24 M C 1.818 178.130 176.300 0.021 0.000 1.065 24 M CA 1.628 56.970 55.300 0.070 0.000 1.114 24 M CB -1.315 31.320 32.600 0.058 0.000 1.361 24 M HN 0.400 nan 8.290 nan 0.000 0.408 25 K N 0.100 120.491 120.400 -0.016 0.000 2.097 25 K HA -0.028 4.295 4.320 0.004 0.000 0.205 25 K C 2.140 178.667 176.600 -0.122 0.000 1.050 25 K CA 0.928 57.185 56.287 -0.050 0.000 0.938 25 K CB -0.224 32.250 32.500 -0.044 0.000 0.718 25 K HN 0.267 nan 8.250 nan 0.000 0.442 26 L N -0.506 120.572 121.223 -0.240 0.000 2.072 26 L HA -0.143 4.199 4.340 0.004 0.000 0.205 26 L C 1.549 178.062 176.870 -0.595 0.000 1.079 26 L CA 1.244 55.776 54.840 -0.513 0.000 0.752 26 L CB -0.108 41.423 42.059 -0.880 0.000 0.906 26 L HN 0.192 nan 8.230 nan 0.000 0.436 27 Y N -1.339 118.964 120.300 0.004 0.000 2.467 27 Y HA 0.177 4.730 4.550 0.005 0.000 0.250 27 Y C 0.553 176.454 175.900 0.002 0.000 1.155 27 Y CA -0.970 57.131 58.100 0.002 0.000 1.249 27 Y CB -0.185 38.277 38.460 0.003 0.000 1.146 27 Y HN 0.091 nan 8.280 nan 0.000 0.524 28 Q N 1.281 121.135 119.800 0.089 0.000 2.437 28 Q HA -0.185 4.158 4.340 0.004 0.000 0.354 28 Q C -2.430 173.614 176.000 0.074 0.000 1.402 28 Q CA -0.113 55.726 55.803 0.060 0.000 1.020 28 Q CB -1.205 27.553 28.738 0.033 0.000 1.220 28 Q HN 0.322 nan 8.270 nan 0.000 0.368 29 P HA -0.066 nan 4.420 nan 0.000 0.276 29 P C 0.110 177.438 177.300 0.047 0.000 1.252 29 P CA -0.145 62.996 63.100 0.068 0.000 0.802 29 P CB 0.926 32.671 31.700 0.075 0.000 1.035 30 Q N -0.060 119.764 119.800 0.040 0.000 2.096 30 Q HA -0.031 4.312 4.340 0.004 0.000 0.197 30 Q C -0.085 175.933 176.000 0.030 0.000 0.964 30 Q CA 1.156 56.979 55.803 0.034 0.000 0.838 30 Q CB 0.268 29.028 28.738 0.037 0.000 0.906 30 Q HN 0.468 nan 8.270 nan 0.000 0.444 31 D N -1.420 119.001 120.400 0.035 0.000 2.585 31 D HA 0.632 5.274 4.640 0.004 0.000 0.254 31 D C -1.404 174.914 176.300 0.031 0.000 1.067 31 D CA -0.394 53.622 54.000 0.026 0.000 1.090 31 D CB 1.817 42.636 40.800 0.033 0.000 1.408 31 D HN 0.216 nan 8.370 nan 0.000 0.554 32 A N -0.040 122.793 122.820 0.022 0.000 2.515 32 A HA 0.708 5.031 4.320 0.004 0.000 0.298 32 A C -0.625 176.971 177.584 0.021 0.000 1.059 32 A CA -0.629 51.426 52.037 0.030 0.000 0.698 32 A CB 1.638 20.659 19.000 0.036 0.000 1.289 32 A HN 0.492 nan 8.150 nan 0.000 0.404 33 T N -0.816 113.753 114.554 0.025 0.000 2.887 33 T HA 0.862 5.215 4.350 0.004 0.000 0.288 33 T C -0.107 174.604 174.700 0.018 0.000 1.021 33 T CA -0.016 62.095 62.100 0.018 0.000 1.000 33 T CB 1.567 70.445 68.868 0.017 0.000 1.034 33 T HN 1.627 nan 8.240 nan 0.000 0.467 34 T N -0.432 114.126 114.554 0.007 0.000 2.865 34 T HA 0.836 5.189 4.350 0.004 0.000 0.294 34 T C -1.060 173.610 174.700 -0.050 0.000 1.119 34 T CA -0.942 61.157 62.100 -0.002 0.000 1.007 34 T CB 1.765 70.639 68.868 0.010 0.000 1.225 34 T HN 1.074 nan 8.240 nan 0.000 0.515 35 N N -1.366 117.276 118.700 -0.097 0.000 3.020 35 N HA 0.510 5.253 4.740 0.004 0.000 0.248 35 N C -2.837 172.511 175.510 -0.271 0.000 1.480 35 N CA -1.839 51.041 53.050 -0.283 0.000 0.874 35 N CB 0.623 38.874 38.487 -0.394 0.000 1.433 35 N HN 0.253 nan 8.380 nan 0.000 0.530 36 P HA -0.132 nan 4.420 nan 0.000 0.216 36 P C 0.720 178.002 177.300 -0.031 0.000 1.150 36 P CA 1.805 64.788 63.100 -0.194 0.000 0.843 36 P CB 0.123 31.703 31.700 -0.200 0.000 0.787 37 S N -0.862 114.867 115.700 0.048 0.000 2.368 37 S HA -0.065 4.408 4.470 0.004 0.000 0.224 37 S C 1.834 176.486 174.600 0.087 0.000 1.029 37 S CA 1.020 59.307 58.200 0.146 0.000 0.988 37 S CB -1.015 62.351 63.200 0.277 0.000 0.838 37 S HN 0.134 nan 8.310 nan 0.000 0.462 38 L N 0.953 122.212 121.223 0.059 0.000 2.156 38 L HA -0.016 4.327 4.340 0.004 0.000 0.208 38 L C 2.051 178.949 176.870 0.047 0.000 1.095 38 L CA 0.624 55.494 54.840 0.050 0.000 0.770 38 L CB -0.469 41.615 42.059 0.042 0.000 0.914 38 L HN 0.289 nan 8.230 nan 0.000 0.439 39 I N -0.305 120.284 120.570 0.031 0.000 2.353 39 I HA -0.235 3.938 4.170 0.004 0.000 0.248 39 I C 2.455 178.605 176.117 0.055 0.000 1.119 39 I CA 1.233 62.559 61.300 0.043 0.000 1.417 39 I CB -0.729 37.277 38.000 0.010 0.000 1.078 39 I HN 0.259 nan 8.210 nan 0.000 0.421 40 L N 1.555 122.806 121.223 0.047 0.000 2.056 40 L HA -0.143 4.200 4.340 0.004 0.000 0.207 40 L C 2.143 179.042 176.870 0.048 0.000 1.078 40 L CA 1.838 56.708 54.840 0.050 0.000 0.749 40 L CB -0.852 41.240 42.059 0.056 0.000 0.901 40 L HN 0.193 nan 8.230 nan 0.000 0.433 41 N N 0.319 119.046 118.700 0.044 0.000 2.142 41 N HA -0.127 4.616 4.740 0.004 0.000 0.186 41 N C 1.853 177.367 175.510 0.006 0.000 1.023 41 N CA 1.557 54.623 53.050 0.026 0.000 0.852 41 N CB -0.559 37.944 38.487 0.025 0.000 0.998 41 N HN 0.500 nan 8.380 nan 0.000 0.424 42 A N 1.138 123.973 122.820 0.026 0.000 1.978 42 A HA 0.010 4.332 4.320 0.004 0.000 0.220 42 A C 2.277 179.906 177.584 0.075 0.000 1.170 42 A CA 1.784 53.829 52.037 0.013 0.000 0.636 42 A CB -0.691 18.418 19.000 0.181 0.000 0.810 42 A HN 0.325 nan 8.150 nan 0.000 0.448 43 A N -1.112 121.774 122.820 0.111 0.000 2.172 43 A HA -0.089 4.234 4.320 0.004 0.000 0.216 43 A C 1.929 179.554 177.584 0.067 0.000 1.154 43 A CA 1.315 53.424 52.037 0.120 0.000 0.701 43 A CB -0.263 18.787 19.000 0.084 0.000 0.789 43 A HN 0.531 nan 8.150 nan 0.000 0.465 44 Q N -0.310 119.503 119.800 0.021 0.000 2.331 44 Q HA 0.162 4.505 4.340 0.004 0.000 0.203 44 Q C 0.392 176.374 176.000 -0.031 0.000 0.944 44 Q CA 0.242 56.045 55.803 0.001 0.000 0.892 44 Q CB -0.209 28.526 28.738 -0.005 0.000 0.983 44 Q HN 0.690 nan 8.270 nan 0.000 0.482 45 I N 5.119 125.630 120.570 -0.097 0.000 2.664 45 I HA -0.076 4.096 4.170 0.004 0.000 0.284 45 I C -1.002 175.077 176.117 -0.063 0.000 1.154 45 I CA -0.934 60.259 61.300 -0.178 0.000 1.402 45 I CB 0.428 38.109 38.000 -0.532 0.000 1.395 45 I HN -0.030 nan 8.210 nan 0.000 0.545 46 P HA -0.266 nan 4.420 nan 0.000 0.216 46 P C 1.121 178.457 177.300 0.059 0.000 1.154 46 P CA 1.705 64.816 63.100 0.017 0.000 0.865 46 P CB 0.010 31.713 31.700 0.004 0.000 0.789 47 E N -1.462 118.776 120.200 0.063 0.000 2.338 47 E HA -0.188 4.165 4.350 0.004 0.000 0.197 47 E C 1.259 178.030 176.600 0.285 0.000 1.007 47 E CA 0.716 57.199 56.400 0.138 0.000 0.849 47 E CB -0.811 28.968 29.700 0.132 0.000 0.774 47 E HN 0.204 nan 8.360 nan 0.000 0.506 48 Y N 0.711 121.012 120.300 0.003 0.000 2.529 48 Y HA 0.181 4.734 4.550 0.005 0.000 0.290 48 Y C 2.069 177.969 175.900 0.000 0.000 1.177 48 Y CA -0.198 57.902 58.100 0.000 0.000 1.305 48 Y CB -0.173 38.288 38.460 0.001 0.000 1.047 48 Y HN 0.042 nan 8.280 nan 0.000 0.522 49 R N 1.308 121.898 120.500 0.149 0.000 2.103 49 R HA -0.167 4.176 4.340 0.004 0.000 0.242 49 R C 1.820 178.149 176.300 0.049 0.000 1.142 49 R CA 1.730 57.879 56.100 0.082 0.000 0.960 49 R CB -0.202 30.134 30.300 0.060 0.000 0.858 49 R HN 0.198 nan 8.270 nan 0.000 0.439 50 K N -0.090 120.333 120.400 0.039 0.000 2.147 50 K HA -0.092 4.230 4.320 0.004 0.000 0.205 50 K C 2.009 178.598 176.600 -0.019 0.000 1.049 50 K CA 1.532 57.825 56.287 0.009 0.000 0.936 50 K CB -0.179 32.323 32.500 0.003 0.000 0.722 50 K HN 0.227 nan 8.250 nan 0.000 0.446 51 L N 0.670 121.864 121.223 -0.049 0.000 2.093 51 L HA -0.141 4.202 4.340 0.004 0.000 0.208 51 L C 2.323 179.162 176.870 -0.053 0.000 1.085 51 L CA 1.029 55.810 54.840 -0.099 0.000 0.755 51 L CB -0.458 41.474 42.059 -0.211 0.000 0.904 51 L HN 0.157 nan 8.230 nan 0.000 0.435 52 I N -0.116 120.449 120.570 -0.009 0.000 2.202 52 I HA -0.262 3.911 4.170 0.004 0.000 0.242 52 I C 2.160 178.288 176.117 0.018 0.000 1.091 52 I CA 1.168 62.475 61.300 0.011 0.000 1.368 52 I CB -0.460 37.561 38.000 0.034 0.000 1.058 52 I HN 0.253 nan 8.210 nan 0.000 0.410 53 D N 1.078 121.490 120.400 0.020 0.000 2.123 53 D HA -0.193 4.450 4.640 0.004 0.000 0.196 53 D C 1.752 178.072 176.300 0.033 0.000 0.992 53 D CA 1.338 55.354 54.000 0.026 0.000 0.833 53 D CB -0.426 40.388 40.800 0.023 0.000 0.954 53 D HN 0.356 nan 8.370 nan 0.000 0.455 54 D N 0.646 121.058 120.400 0.019 0.000 2.117 54 D HA -0.099 4.544 4.640 0.004 0.000 0.197 54 D C 2.056 178.398 176.300 0.070 0.000 0.987 54 D CA 1.118 55.137 54.000 0.031 0.000 0.829 54 D CB -0.110 40.682 40.800 -0.015 0.000 0.961 54 D HN 0.130 nan 8.370 nan 0.000 0.460 55 A N 0.922 123.763 122.820 0.034 0.000 1.877 55 A HA -0.142 4.181 4.320 0.004 0.000 0.216 55 A C 2.601 180.280 177.584 0.158 0.000 1.186 55 A CA 1.288 53.365 52.037 0.066 0.000 0.620 55 A CB -0.833 18.170 19.000 0.004 0.000 0.822 55 A HN 0.130 nan 8.150 nan 0.000 0.443 56 V N -0.105 119.868 119.914 0.098 0.000 2.295 56 V HA -0.256 3.867 4.120 0.004 0.000 0.246 56 V C 3.079 179.227 176.094 0.090 0.000 1.049 56 V CA 2.017 64.368 62.300 0.086 0.000 1.024 56 V CB -1.311 30.542 31.823 0.051 0.000 0.648 56 V HN 0.632 nan 8.190 nan 0.000 0.447 57 A N -0.867 122.008 122.820 0.091 0.000 1.883 57 A HA -0.307 4.015 4.320 0.004 0.000 0.217 57 A C 1.980 179.624 177.584 0.099 0.000 1.186 57 A CA 2.172 54.254 52.037 0.075 0.000 0.624 57 A CB -1.054 17.989 19.000 0.072 0.000 0.822 57 A HN 0.741 nan 8.150 nan 0.000 0.444 58 W N 0.655 121.939 121.300 -0.026 0.000 2.338 58 W HA -0.160 4.499 4.660 -0.003 0.000 0.304 58 W C 2.428 178.931 176.519 -0.027 0.000 1.212 58 W CA 2.395 59.722 57.345 -0.029 0.000 1.264 58 W CB -0.211 29.225 29.460 -0.039 0.000 1.142 58 W HN 0.368 nan 8.180 nan 0.000 0.512 59 A N 0.454 123.343 122.820 0.115 0.000 1.902 59 A HA -0.216 4.106 4.320 0.004 0.000 0.217 59 A C 1.940 179.412 177.584 -0.187 0.000 1.181 59 A CA 1.973 53.962 52.037 -0.080 0.000 0.623 59 A CB -0.752 18.313 19.000 0.110 0.000 0.818 59 A HN 0.384 nan 8.150 nan 0.000 0.443 60 K N -0.688 119.652 120.400 -0.100 0.000 2.283 60 K HA -0.076 4.247 4.320 0.004 0.000 0.202 60 K C 1.821 178.332 176.600 -0.148 0.000 1.048 60 K CA 0.974 57.203 56.287 -0.097 0.000 0.948 60 K CB -0.001 32.471 32.500 -0.047 0.000 0.742 60 K HN 0.394 nan 8.250 nan 0.000 0.458 61 Q N -0.003 119.664 119.800 -0.222 0.000 2.424 61 Q HA -0.010 4.333 4.340 0.004 0.000 0.204 61 Q C 1.551 177.349 176.000 -0.337 0.000 0.933 61 Q CA 0.761 56.417 55.803 -0.245 0.000 0.929 61 Q CB 0.617 29.213 28.738 -0.236 0.000 1.037 61 Q HN 0.304 nan 8.270 nan 0.000 0.511 62 Q N -0.246 119.275 119.800 -0.465 0.000 2.339 62 Q HA 0.084 4.426 4.340 0.004 0.000 0.205 62 Q C 0.964 176.809 176.000 -0.259 0.000 0.925 62 Q CA 0.407 55.932 55.803 -0.464 0.000 0.898 62 Q CB 0.764 29.062 28.738 -0.733 0.000 1.013 62 Q HN 0.267 nan 8.270 nan 0.000 0.504 63 S N -1.047 114.533 115.700 -0.200 0.000 2.611 63 S HA 0.391 4.863 4.470 0.004 0.000 0.268 63 S C -0.463 174.081 174.600 -0.094 0.000 1.156 63 S CA -0.828 57.297 58.200 -0.124 0.000 0.817 63 S CB 0.601 63.741 63.200 -0.100 0.000 1.122 63 S HN 0.010 nan 8.310 nan 0.000 0.466 64 N N 0.757 119.417 118.700 -0.066 0.000 2.204 64 N HA 0.177 4.919 4.740 0.004 0.000 0.219 64 N C -1.109 174.380 175.510 -0.036 0.000 1.151 64 N CA -0.049 52.972 53.050 -0.049 0.000 0.867 64 N CB 0.333 38.795 38.487 -0.041 0.000 1.043 64 N HN 0.681 nan 8.380 nan 0.000 0.516 65 D N 1.212 121.590 120.400 -0.037 0.000 2.347 65 D HA 0.103 4.746 4.640 0.004 0.000 0.235 65 D C 1.172 177.460 176.300 -0.019 0.000 1.149 65 D CA -0.280 53.705 54.000 -0.024 0.000 0.850 65 D CB 1.516 42.303 40.800 -0.022 0.000 1.061 65 D HN -0.006 nan 8.370 nan 0.000 0.487 66 R N 3.273 123.766 120.500 -0.013 0.000 2.117 66 R HA -0.207 4.136 4.340 0.004 0.000 0.243 66 R C 1.809 178.109 176.300 -0.000 0.000 1.143 66 R CA 1.884 57.980 56.100 -0.006 0.000 0.968 66 R CB 0.012 30.310 30.300 -0.003 0.000 0.863 66 R HN 0.510 nan 8.270 nan 0.000 0.444 67 A N 0.564 123.384 122.820 0.000 0.000 1.858 67 A HA -0.266 4.057 4.320 0.004 0.000 0.216 67 A C 2.095 179.684 177.584 0.007 0.000 1.190 67 A CA 1.682 53.722 52.037 0.005 0.000 0.617 67 A CB -0.729 18.274 19.000 0.005 0.000 0.827 67 A HN 0.587 nan 8.150 nan 0.000 0.443 68 Q N -0.725 119.075 119.800 0.000 0.000 2.167 68 Q HA -0.225 4.118 4.340 0.004 0.000 0.202 68 Q C 2.174 178.176 176.000 0.005 0.000 0.970 68 Q CA 1.565 57.368 55.803 0.001 0.000 0.855 68 Q CB -0.159 28.571 28.738 -0.014 0.000 0.911 68 Q HN 0.802 nan 8.270 nan 0.000 0.438 69 Q N 0.130 119.927 119.800 -0.004 0.000 2.084 69 Q HA -0.159 4.184 4.340 0.004 0.000 0.202 69 Q C 2.135 178.153 176.000 0.030 0.000 0.978 69 Q CA 1.503 57.307 55.803 0.001 0.000 0.844 69 Q CB -0.088 28.644 28.738 -0.010 0.000 0.898 69 Q HN 0.481 nan 8.270 nan 0.000 0.426 70 I N 0.061 120.646 120.570 0.025 0.000 2.226 70 I HA -0.257 3.916 4.170 0.004 0.000 0.245 70 I C 2.190 178.331 176.117 0.040 0.000 1.100 70 I CA 0.859 62.178 61.300 0.032 0.000 1.374 70 I CB -0.231 37.783 38.000 0.024 0.000 1.057 70 I HN 0.049 nan 8.210 nan 0.000 0.413 71 V N 0.549 120.487 119.914 0.039 0.000 2.307 71 V HA -0.261 3.861 4.120 0.004 0.000 0.245 71 V C 2.053 178.188 176.094 0.069 0.000 1.045 71 V CA 1.886 64.212 62.300 0.043 0.000 1.024 71 V CB -0.603 31.242 31.823 0.036 0.000 0.651 71 V HN 0.368 nan 8.190 nan 0.000 0.449 72 D N 0.416 120.874 120.400 0.098 0.000 2.117 72 D HA -0.100 4.543 4.640 0.004 0.000 0.197 72 D C 2.213 178.649 176.300 0.226 0.000 0.987 72 D CA 1.616 55.738 54.000 0.204 0.000 0.829 72 D CB -0.268 40.652 40.800 0.201 0.000 0.961 72 D HN 0.425 nan 8.370 nan 0.000 0.460 73 A N 0.154 123.065 122.820 0.152 0.000 1.898 73 A HA -0.138 4.185 4.320 0.004 0.000 0.216 73 A C 2.362 179.980 177.584 0.056 0.000 1.181 73 A CA 1.939 54.049 52.037 0.121 0.000 0.620 73 A CB -0.824 18.227 19.000 0.085 0.000 0.819 73 A HN 0.196 nan 8.150 nan 0.000 0.442 74 T N 0.176 114.755 114.554 0.042 0.000 2.777 74 T HA -0.107 4.246 4.350 0.004 0.000 0.266 74 T C 1.484 176.176 174.700 -0.013 0.000 1.040 74 T CA 1.503 63.611 62.100 0.015 0.000 1.141 74 T CB -0.353 68.526 68.868 0.019 0.000 0.868 74 T HN 0.444 nan 8.240 nan 0.000 0.444 75 D N 0.792 121.186 120.400 -0.010 0.000 2.117 75 D HA -0.032 4.611 4.640 0.004 0.000 0.198 75 D C 2.195 178.410 176.300 -0.141 0.000 0.982 75 D CA 0.995 54.961 54.000 -0.056 0.000 0.828 75 D CB -0.207 40.575 40.800 -0.029 0.000 0.967 75 D HN 0.180 nan 8.370 nan 0.000 0.464 76 K N 0.744 121.055 120.400 -0.148 0.000 2.097 76 K HA -0.105 4.218 4.320 0.004 0.000 0.206 76 K C 1.952 178.406 176.600 -0.243 0.000 1.049 76 K CA 0.457 56.560 56.287 -0.306 0.000 0.933 76 K CB -0.530 31.782 32.500 -0.313 0.000 0.717 76 K HN 0.038 nan 8.250 nan 0.000 0.442 77 L N 0.233 121.377 121.223 -0.132 0.000 2.046 77 L HA -0.022 4.321 4.340 0.004 0.000 0.208 77 L C 2.027 178.825 176.870 -0.120 0.000 1.077 77 L CA 2.198 56.974 54.840 -0.107 0.000 0.747 77 L CB -1.007 41.026 42.059 -0.043 0.000 0.896 77 L HN 0.200 nan 8.230 nan 0.000 0.432 78 A N -1.246 121.508 122.820 -0.111 0.000 1.933 78 A HA -0.117 4.206 4.320 0.004 0.000 0.218 78 A C 2.240 179.738 177.584 -0.143 0.000 1.175 78 A CA 1.871 53.853 52.037 -0.091 0.000 0.628 78 A CB -0.999 17.960 19.000 -0.068 0.000 0.814 78 A HN 0.314 nan 8.150 nan 0.000 0.444 79 V N 0.793 120.535 119.914 -0.287 0.000 2.453 79 V HA -0.204 3.919 4.120 0.004 0.000 0.247 79 V C 2.225 178.100 176.094 -0.365 0.000 1.048 79 V CA 1.960 63.938 62.300 -0.535 0.000 1.049 79 V CB -0.934 30.408 31.823 -0.802 0.000 0.672 79 V HN 0.524 nan 8.190 nan 0.000 0.457 80 N N 0.331 118.855 118.700 -0.294 0.000 2.120 80 N HA -0.065 4.678 4.740 0.004 0.000 0.188 80 N C 1.740 177.129 175.510 -0.201 0.000 1.024 80 N CA 1.450 54.355 53.050 -0.240 0.000 0.852 80 N CB -0.298 38.053 38.487 -0.227 0.000 1.003 80 N HN 0.424 nan 8.380 nan 0.000 0.424 81 I N 0.251 120.711 120.570 -0.183 0.000 2.315 81 I HA -0.144 4.029 4.170 0.004 0.000 0.248 81 I C 2.302 178.380 176.117 -0.065 0.000 1.117 81 I CA 1.120 62.317 61.300 -0.173 0.000 1.404 81 I CB -0.518 37.431 38.000 -0.085 0.000 1.071 81 I HN 0.147 nan 8.210 nan 0.000 0.419 82 G N 0.870 109.673 108.800 0.005 0.000 2.408 82 G HA2 -0.197 3.766 3.960 0.004 0.000 0.217 82 G HA3 -0.197 3.766 3.960 0.004 0.000 0.217 82 G C 1.547 176.510 174.900 0.106 0.000 1.150 82 G CA 0.302 45.472 45.100 0.117 0.000 0.776 82 G HN 0.132 nan 8.290 nan 0.000 0.542 83 L N 0.801 122.063 121.223 0.064 0.000 2.083 83 L HA -0.003 4.339 4.340 0.004 0.000 0.209 83 L C 2.736 179.596 176.870 -0.017 0.000 1.083 83 L CA 1.292 56.149 54.840 0.029 0.000 0.752 83 L CB -0.638 41.392 42.059 -0.048 0.000 0.899 83 L HN 0.167 nan 8.230 nan 0.000 0.433 84 E N -0.561 119.604 120.200 -0.059 0.000 2.106 84 E HA -0.142 4.210 4.350 0.004 0.000 0.192 84 E C 2.390 178.981 176.600 -0.016 0.000 0.984 84 E CA 1.062 57.425 56.400 -0.062 0.000 0.806 84 E CB -0.131 29.488 29.700 -0.134 0.000 0.750 84 E HN 0.480 nan 8.360 nan 0.000 0.458 85 I N 0.770 121.341 120.570 0.002 0.000 2.315 85 I HA -0.225 3.948 4.170 0.004 0.000 0.248 85 I C 2.307 178.432 176.117 0.013 0.000 1.117 85 I CA 0.652 61.966 61.300 0.024 0.000 1.404 85 I CB -0.212 37.810 38.000 0.037 0.000 1.071 85 I HN 0.028 nan 8.210 nan 0.000 0.419 86 L N 0.576 121.803 121.223 0.007 0.000 2.353 86 L HA -0.190 4.153 4.340 0.004 0.000 0.220 86 L C 2.228 179.095 176.870 -0.005 0.000 1.133 86 L CA 1.202 56.039 54.840 -0.005 0.000 0.798 86 L CB -0.491 41.563 42.059 -0.009 0.000 0.922 86 L HN 0.225 nan 8.230 nan 0.000 0.445 87 K N -0.132 120.267 120.400 -0.002 0.000 2.366 87 K HA 0.003 4.326 4.320 0.004 0.000 0.198 87 K C 1.631 178.232 176.600 0.001 0.000 1.044 87 K CA 0.751 57.036 56.287 -0.003 0.000 0.973 87 K CB 0.200 32.697 32.500 -0.006 0.000 0.767 87 K HN 0.329 nan 8.250 nan 0.000 0.475 88 L N 0.333 121.560 121.223 0.007 0.000 2.701 88 L HA 0.143 4.486 4.340 0.004 0.000 0.238 88 L C 0.250 177.128 176.870 0.013 0.000 1.106 88 L CA -0.360 54.487 54.840 0.011 0.000 0.898 88 L CB 0.875 42.946 42.059 0.019 0.000 1.188 88 L HN -0.105 nan 8.230 nan 0.000 0.508 89 V N -3.700 116.221 119.914 0.010 0.000 2.680 89 V HA 0.486 4.609 4.120 0.004 0.000 0.309 89 V C -2.037 174.058 176.094 0.001 0.000 1.052 89 V CA -1.403 60.904 62.300 0.011 0.000 0.908 89 V CB 1.730 33.562 31.823 0.015 0.000 1.001 89 V HN -0.132 nan 8.190 nan 0.000 0.431 90 P HA 0.205 nan 4.420 nan 0.000 0.235 90 P C 0.791 178.087 177.300 -0.007 0.000 1.177 90 P CA 0.975 64.074 63.100 -0.001 0.000 0.785 90 P CB 0.581 32.284 31.700 0.004 0.000 0.885 91 G N 0.498 109.296 108.800 -0.004 0.000 3.182 91 G HA2 0.322 4.285 3.960 0.004 0.000 0.167 91 G HA3 0.322 4.285 3.960 0.004 0.000 0.167 91 G C 0.042 174.918 174.900 -0.039 0.000 1.537 91 G CA -0.477 44.618 45.100 -0.010 0.000 1.046 91 G HN 0.018 nan 8.290 nan 0.000 0.580 92 R N -1.202 119.272 120.500 -0.043 0.000 2.758 92 R HA 0.612 4.955 4.340 0.004 0.000 0.265 92 R C -1.385 174.871 176.300 -0.074 0.000 1.016 92 R CA -0.705 55.342 56.100 -0.089 0.000 1.040 92 R CB 1.985 32.212 30.300 -0.122 0.000 1.152 92 R HN 0.350 nan 8.270 nan 0.000 0.503 93 I N -0.243 120.255 120.570 -0.119 0.000 2.509 93 I HA 0.263 4.436 4.170 0.004 0.000 0.293 93 I C -0.910 175.145 176.117 -0.103 0.000 1.020 93 I CA -0.113 61.135 61.300 -0.087 0.000 1.088 93 I CB 2.237 40.185 38.000 -0.086 0.000 1.267 93 I HN 0.413 nan 8.210 nan 0.000 0.430 94 S N 4.528 120.200 115.700 -0.047 0.000 2.442 94 S HA 0.661 5.134 4.470 0.004 0.000 0.297 94 S C -0.547 174.045 174.600 -0.014 0.000 1.131 94 S CA -0.420 57.758 58.200 -0.038 0.000 1.092 94 S CB 0.940 64.134 63.200 -0.009 0.000 0.998 94 S HN 0.694 nan 8.310 nan 0.000 0.478 95 T N 2.796 117.346 114.554 -0.005 0.000 2.812 95 T HA 0.328 4.680 4.350 0.004 0.000 0.282 95 T C -0.490 174.206 174.700 -0.007 0.000 0.990 95 T CA -0.606 61.511 62.100 0.028 0.000 0.960 95 T CB 1.449 70.403 68.868 0.143 0.000 0.948 95 T HN 0.618 nan 8.240 nan 0.000 0.438 96 E N 2.577 122.748 120.200 -0.048 0.000 2.249 96 E HA 0.465 4.818 4.350 0.004 0.000 0.280 96 E C 0.252 176.814 176.600 -0.063 0.000 1.016 96 E CA -0.849 55.504 56.400 -0.077 0.000 0.830 96 E CB 0.864 30.462 29.700 -0.170 0.000 1.081 96 E HN 0.528 nan 8.360 nan 0.000 0.395 97 V N 1.846 121.732 119.914 -0.046 0.000 2.881 97 V HA 0.143 4.266 4.120 0.004 0.000 0.303 97 V C 0.437 176.511 176.094 -0.033 0.000 1.070 97 V CA -0.915 61.366 62.300 -0.032 0.000 1.074 97 V CB 1.300 33.108 31.823 -0.025 0.000 1.012 97 V HN 0.760 nan 8.190 nan 0.000 0.482 98 D N 2.685 123.075 120.400 -0.017 0.000 2.662 98 D HA -0.005 4.637 4.640 0.004 0.000 0.237 98 D C 1.167 177.472 176.300 0.009 0.000 1.154 98 D CA 1.014 55.013 54.000 -0.001 0.000 0.861 98 D CB 1.348 42.154 40.800 0.010 0.000 1.146 98 D HN 0.953 nan 8.370 nan 0.000 0.518 99 A N 5.370 128.210 122.820 0.033 0.000 2.125 99 A HA -0.165 4.158 4.320 0.004 0.000 0.219 99 A C 2.066 179.676 177.584 0.043 0.000 1.156 99 A CA 0.887 52.959 52.037 0.059 0.000 0.671 99 A CB -0.089 19.012 19.000 0.168 0.000 0.794 99 A HN 0.678 nan 8.150 nan 0.000 0.459 100 R N -0.503 120.030 120.500 0.055 0.000 2.285 100 R HA 0.059 4.402 4.340 0.004 0.000 0.213 100 R C 0.781 177.118 176.300 0.061 0.000 1.068 100 R CA 0.763 56.904 56.100 0.068 0.000 1.004 100 R CB -0.275 30.064 30.300 0.065 0.000 0.873 100 R HN 0.514 nan 8.270 nan 0.000 0.467 101 L N -0.286 120.953 121.223 0.026 0.000 2.628 101 L HA 0.161 4.503 4.340 0.004 0.000 0.229 101 L C 1.387 178.240 176.870 -0.029 0.000 1.137 101 L CA -0.057 54.794 54.840 0.018 0.000 0.909 101 L CB 0.306 42.370 42.059 0.008 0.000 1.137 101 L HN 0.023 nan 8.230 nan 0.000 0.470 102 S N -0.096 115.539 115.700 -0.108 0.000 2.420 102 S HA -0.169 4.304 4.470 0.004 0.000 0.237 102 S C 1.098 175.455 174.600 -0.405 0.000 1.023 102 S CA 1.540 59.558 58.200 -0.303 0.000 0.991 102 S CB -0.259 62.651 63.200 -0.483 0.000 0.792 102 S HN 0.479 nan 8.310 nan 0.000 0.488 103 Y N 0.419 120.739 120.300 0.033 0.000 2.607 103 Y HA 0.391 4.944 4.550 0.005 0.000 0.266 103 Y C 0.222 176.142 175.900 0.034 0.000 1.178 103 Y CA -0.900 57.224 58.100 0.040 0.000 1.226 103 Y CB 0.425 38.913 38.460 0.046 0.000 1.144 103 Y HN 0.040 nan 8.280 nan 0.000 0.528 104 D N -0.456 120.007 120.400 0.106 0.000 2.440 104 D HA 0.164 4.806 4.640 0.004 0.000 0.252 104 D C 0.733 177.048 176.300 0.026 0.000 1.180 104 D CA 0.062 54.106 54.000 0.073 0.000 0.894 104 D CB 1.448 42.287 40.800 0.065 0.000 1.111 104 D HN 0.056 nan 8.370 nan 0.000 0.544 105 T N 2.288 116.854 114.554 0.020 0.000 2.652 105 T HA -0.147 4.206 4.350 0.004 0.000 0.267 105 T C 1.515 176.206 174.700 -0.016 0.000 1.039 105 T CA 1.016 63.105 62.100 -0.017 0.000 1.153 105 T CB 0.226 69.078 68.868 -0.026 0.000 0.863 105 T HN 0.392 nan 8.240 nan 0.000 0.428 106 E N 1.246 121.446 120.200 0.000 0.000 2.051 106 E HA -0.043 4.310 4.350 0.004 0.000 0.192 106 E C 2.528 179.129 176.600 0.001 0.000 0.991 106 E CA 1.251 57.651 56.400 -0.000 0.000 0.799 106 E CB -0.648 29.057 29.700 0.008 0.000 0.748 106 E HN 0.515 nan 8.360 nan 0.000 0.449 107 A N 0.792 123.617 122.820 0.008 0.000 1.969 107 A HA -0.113 4.209 4.320 0.004 0.000 0.218 107 A C 2.474 180.058 177.584 -0.000 0.000 1.169 107 A CA 1.641 53.683 52.037 0.009 0.000 0.635 107 A CB -0.369 18.642 19.000 0.019 0.000 0.810 107 A HN 0.167 nan 8.150 nan 0.000 0.445 108 S N -0.304 115.390 115.700 -0.009 0.000 2.387 108 S HA -0.035 4.438 4.470 0.004 0.000 0.226 108 S C 1.769 176.355 174.600 -0.023 0.000 1.026 108 S CA 1.196 59.383 58.200 -0.022 0.000 0.972 108 S CB -0.393 62.783 63.200 -0.040 0.000 0.814 108 S HN 0.554 nan 8.310 nan 0.000 0.477 109 I N 1.596 122.151 120.570 -0.024 0.000 2.252 109 I HA -0.192 3.981 4.170 0.004 0.000 0.245 109 I C 2.672 178.781 176.117 -0.013 0.000 1.102 109 I CA 1.062 62.347 61.300 -0.024 0.000 1.385 109 I CB -0.435 37.550 38.000 -0.026 0.000 1.064 109 I HN 0.263 nan 8.210 nan 0.000 0.414 110 A N 0.589 123.405 122.820 -0.006 0.000 1.902 110 A HA -0.261 4.062 4.320 0.004 0.000 0.217 110 A C 2.263 179.849 177.584 0.004 0.000 1.181 110 A CA 1.921 53.959 52.037 0.001 0.000 0.623 110 A CB -0.431 18.572 19.000 0.004 0.000 0.818 110 A HN 0.219 nan 8.150 nan 0.000 0.443 111 K N 0.140 120.541 120.400 0.002 0.000 2.097 111 K HA 0.051 4.374 4.320 0.004 0.000 0.205 111 K C 1.994 178.596 176.600 0.003 0.000 1.050 111 K CA 1.519 57.808 56.287 0.004 0.000 0.938 111 K CB -0.564 31.936 32.500 0.000 0.000 0.718 111 K HN 0.331 nan 8.250 nan 0.000 0.442 112 A N 0.818 123.636 122.820 -0.003 0.000 1.902 112 A HA -0.176 4.147 4.320 0.004 0.000 0.217 112 A C 1.941 179.529 177.584 0.007 0.000 1.181 112 A CA 1.826 53.861 52.037 -0.002 0.000 0.623 112 A CB -0.431 18.560 19.000 -0.016 0.000 0.818 112 A HN 0.339 nan 8.150 nan 0.000 0.443 113 K N -1.020 119.382 120.400 0.003 0.000 2.148 113 K HA -0.141 4.182 4.320 0.004 0.000 0.204 113 K C 2.286 178.896 176.600 0.018 0.000 1.050 113 K CA 1.343 57.635 56.287 0.008 0.000 0.942 113 K CB -0.089 32.413 32.500 0.004 0.000 0.724 113 K HN 0.327 nan 8.250 nan 0.000 0.446 114 R N 1.562 122.072 120.500 0.018 0.000 2.075 114 R HA -0.027 4.316 4.340 0.004 0.000 0.232 114 R C 1.867 178.176 176.300 0.016 0.000 1.126 114 R CA 1.316 57.429 56.100 0.023 0.000 0.963 114 R CB -0.606 29.708 30.300 0.023 0.000 0.858 114 R HN 0.122 nan 8.270 nan 0.000 0.435 115 L N -0.046 121.187 121.223 0.017 0.000 2.056 115 L HA -0.134 4.208 4.340 0.004 0.000 0.207 115 L C 2.159 179.086 176.870 0.096 0.000 1.078 115 L CA 0.755 55.608 54.840 0.022 0.000 0.749 115 L CB -0.447 41.645 42.059 0.055 0.000 0.901 115 L HN 0.189 nan 8.230 nan 0.000 0.433 116 I N 0.368 120.996 120.570 0.096 0.000 2.286 116 I HA -0.277 3.895 4.170 0.004 0.000 0.248 116 I C 2.582 178.751 176.117 0.087 0.000 1.115 116 I CA 1.401 62.767 61.300 0.110 0.000 1.392 116 I CB -0.853 37.170 38.000 0.039 0.000 1.065 116 I HN 0.246 nan 8.210 nan 0.000 0.418 117 K N 1.565 121.992 120.400 0.045 0.000 2.032 117 K HA -0.129 4.194 4.320 0.004 0.000 0.209 117 K C 2.082 178.686 176.600 0.006 0.000 1.048 117 K CA 1.474 57.780 56.287 0.032 0.000 0.927 117 K CB -0.487 32.034 32.500 0.035 0.000 0.712 117 K HN 0.260 nan 8.250 nan 0.000 0.441 118 L N -0.580 120.612 121.223 -0.052 0.000 2.083 118 L HA -0.178 4.165 4.340 0.004 0.000 0.209 118 L C 2.153 178.890 176.870 -0.221 0.000 1.083 118 L CA 1.273 55.997 54.840 -0.193 0.000 0.752 118 L CB -0.531 41.329 42.059 -0.332 0.000 0.899 118 L HN 0.190 nan 8.230 nan 0.000 0.433 119 Y N 0.507 120.744 120.300 -0.105 0.000 2.200 119 Y HA -0.176 4.378 4.550 0.005 0.000 0.290 119 Y C 2.582 178.436 175.900 -0.077 0.000 1.137 119 Y CA 1.214 59.255 58.100 -0.098 0.000 1.163 119 Y CB -0.393 38.016 38.460 -0.085 0.000 0.988 119 Y HN 0.242 nan 8.280 nan 0.000 0.518 120 N N 0.060 118.819 118.700 0.099 0.000 2.188 120 N HA -0.152 4.591 4.740 0.004 0.000 0.184 120 N C 1.201 176.723 175.510 0.021 0.000 1.018 120 N CA 1.481 54.560 53.050 0.048 0.000 0.858 120 N CB -0.463 38.045 38.487 0.035 0.000 0.989 120 N HN 0.330 nan 8.380 nan 0.000 0.426 121 D N 0.327 120.730 120.400 0.004 0.000 2.263 121 D HA -0.026 4.617 4.640 0.004 0.000 0.208 121 D C 1.208 177.495 176.300 -0.022 0.000 0.971 121 D CA 0.555 54.556 54.000 0.002 0.000 0.867 121 D CB -0.073 40.734 40.800 0.011 0.000 0.929 121 D HN 0.258 nan 8.370 nan 0.000 0.492 122 A N -0.618 122.175 122.820 -0.045 0.000 2.275 122 A HA 0.466 4.789 4.320 0.004 0.000 0.212 122 A C 1.731 179.309 177.584 -0.011 0.000 1.201 122 A CA 0.848 52.854 52.037 -0.051 0.000 0.843 122 A CB 0.044 18.990 19.000 -0.090 0.000 0.873 122 A HN 0.204 nan 8.150 nan 0.000 0.492 123 G N -0.836 107.967 108.800 0.005 0.000 2.157 123 G HA2 -0.173 3.789 3.960 0.004 0.000 0.239 123 G HA3 -0.173 3.789 3.960 0.004 0.000 0.239 123 G C -0.045 174.862 174.900 0.011 0.000 0.982 123 G CA 0.146 45.250 45.100 0.007 0.000 0.650 123 G HN 0.317 nan 8.290 nan 0.000 0.527 124 I N 2.423 123.012 120.570 0.033 0.000 2.342 124 I HA 0.430 4.603 4.170 0.004 0.000 0.291 124 I C 1.234 177.348 176.117 -0.006 0.000 1.010 124 I CA -0.511 60.800 61.300 0.019 0.000 1.308 124 I CB 0.947 38.984 38.000 0.062 0.000 1.400 124 I HN 0.386 nan 8.210 nan 0.000 0.488 125 S N 4.792 120.470 115.700 -0.037 0.000 2.632 125 S HA 0.260 4.733 4.470 0.004 0.000 0.267 125 S C 0.909 175.455 174.600 -0.090 0.000 1.276 125 S CA -0.622 57.550 58.200 -0.048 0.000 0.998 125 S CB 0.975 64.149 63.200 -0.043 0.000 0.953 125 S HN 0.534 nan 8.310 nan 0.000 0.547 126 N N 2.007 120.655 118.700 -0.086 0.000 2.272 126 N HA -0.132 4.611 4.740 0.004 0.000 0.185 126 N C 1.227 176.638 175.510 -0.166 0.000 1.014 126 N CA 1.498 54.474 53.050 -0.123 0.000 0.870 126 N CB -0.563 37.868 38.487 -0.093 0.000 0.975 126 N HN 0.865 nan 8.380 nan 0.000 0.433 127 D N -0.351 119.966 120.400 -0.138 0.000 2.392 127 D HA -0.122 4.521 4.640 0.004 0.000 0.228 127 D C 0.841 177.034 176.300 -0.177 0.000 1.003 127 D CA 0.497 54.403 54.000 -0.157 0.000 0.917 127 D CB 0.065 40.806 40.800 -0.098 0.000 0.890 127 D HN 0.176 nan 8.370 nan 0.000 0.532 128 R N 0.007 120.395 120.500 -0.187 0.000 2.397 128 R HA 0.366 4.708 4.340 0.004 0.000 0.241 128 R C 0.252 176.389 176.300 -0.272 0.000 0.914 128 R CA -0.130 55.855 56.100 -0.192 0.000 1.071 128 R CB 0.987 31.192 30.300 -0.158 0.000 1.116 128 R HN 0.275 nan 8.270 nan 0.000 0.524 129 I N 0.766 121.146 120.570 -0.316 0.000 2.785 129 I HA 0.398 4.570 4.170 0.004 0.000 0.302 129 I C -0.577 175.360 176.117 -0.300 0.000 1.069 129 I CA -0.894 60.184 61.300 -0.370 0.000 1.045 129 I CB 2.430 40.136 38.000 -0.490 0.000 1.236 129 I HN -0.307 nan 8.210 nan 0.000 0.429 130 L N 5.439 126.519 121.223 -0.239 0.000 2.406 130 L HA 0.493 4.836 4.340 0.004 0.000 0.272 130 L C -0.924 175.881 176.870 -0.108 0.000 0.980 130 L CA -0.762 53.974 54.840 -0.173 0.000 0.831 130 L CB 2.023 44.013 42.059 -0.116 0.000 1.253 130 L HN 0.360 nan 8.230 nan 0.000 0.406 131 I N 3.469 123.990 120.570 -0.081 0.000 2.352 131 I HA 0.203 4.376 4.170 0.004 0.000 0.290 131 I C 0.287 176.386 176.117 -0.030 0.000 1.036 131 I CA -0.112 61.162 61.300 -0.044 0.000 1.336 131 I CB 1.303 39.281 38.000 -0.036 0.000 1.407 131 I HN 0.570 nan 8.210 nan 0.000 0.497 132 K N 7.031 127.417 120.400 -0.023 0.000 2.211 132 K HA 0.686 5.008 4.320 0.004 0.000 0.275 132 K C -1.424 175.161 176.600 -0.024 0.000 1.024 132 K CA -0.460 55.819 56.287 -0.014 0.000 0.887 132 K CB 0.943 33.438 32.500 -0.009 0.000 1.084 132 K HN 0.407 nan 8.250 nan 0.000 0.463 133 L N 2.480 123.690 121.223 -0.023 0.000 2.350 133 L HA 0.570 4.912 4.340 0.004 0.000 0.260 133 L C -0.495 176.351 176.870 -0.040 0.000 1.015 133 L CA -0.996 53.821 54.840 -0.039 0.000 0.821 133 L CB 1.819 43.843 42.059 -0.060 0.000 1.370 133 L HN 0.661 nan 8.230 nan 0.000 0.416 134 A N 0.072 122.860 122.820 -0.053 0.000 2.425 134 A HA 0.424 4.746 4.320 0.004 0.000 0.249 134 A C 0.544 178.067 177.584 -0.102 0.000 1.084 134 A CA -0.181 51.813 52.037 -0.072 0.000 0.781 134 A CB 0.125 19.072 19.000 -0.088 0.000 1.019 134 A HN 0.691 nan 8.150 nan 0.000 0.490 135 S N 1.810 117.453 115.700 -0.095 0.000 3.227 135 S HA 0.133 4.605 4.470 0.004 0.000 0.249 135 S C 0.908 175.480 174.600 -0.046 0.000 1.322 135 S CA 0.377 58.529 58.200 -0.080 0.000 1.253 135 S CB -1.231 61.931 63.200 -0.063 0.000 1.076 135 S HN 0.959 nan 8.310 nan 0.000 0.471 136 T N -1.746 112.760 114.554 -0.080 0.000 2.816 136 T HA 0.154 4.507 4.350 0.004 0.000 0.282 136 T C 1.000 175.669 174.700 -0.052 0.000 0.993 136 T CA -0.879 61.218 62.100 -0.006 0.000 0.994 136 T CB 0.703 69.528 68.868 -0.073 0.000 1.025 136 T HN 0.544 nan 8.240 nan 0.000 0.529 137 W N 0.927 122.099 121.300 -0.214 0.000 2.338 137 W HA -0.209 4.454 4.660 0.005 0.000 0.304 137 W C 1.715 178.095 176.519 -0.231 0.000 1.212 137 W CA 1.611 58.694 57.345 -0.438 0.000 1.264 137 W CB -0.305 28.935 29.460 -0.367 0.000 1.142 137 W HN 0.710 nan 8.180 nan 0.000 0.512 138 Q N -0.064 119.734 119.800 -0.005 0.000 2.124 138 Q HA -0.074 4.269 4.340 0.004 0.000 0.202 138 Q C 2.532 178.428 176.000 -0.173 0.000 0.977 138 Q CA 2.222 57.983 55.803 -0.070 0.000 0.850 138 Q CB -1.275 27.499 28.738 0.059 0.000 0.901 138 Q HN 0.357 nan 8.270 nan 0.000 0.429 139 G N 0.095 108.790 108.800 -0.174 0.000 2.408 139 G HA2 -0.178 3.785 3.960 0.004 0.000 0.217 139 G HA3 -0.178 3.785 3.960 0.004 0.000 0.217 139 G C 1.402 176.168 174.900 -0.223 0.000 1.150 139 G CA 0.559 45.556 45.100 -0.173 0.000 0.776 139 G HN 0.310 nan 8.290 nan 0.000 0.542 140 I N 0.153 120.529 120.570 -0.323 0.000 2.252 140 I HA -0.118 4.054 4.170 0.004 0.000 0.245 140 I C 2.940 178.800 176.117 -0.428 0.000 1.102 140 I CA 0.705 61.770 61.300 -0.391 0.000 1.385 140 I CB -0.122 37.549 38.000 -0.549 0.000 1.064 140 I HN 0.013 nan 8.210 nan 0.000 0.414 141 R N 0.908 121.086 120.500 -0.537 0.000 2.092 141 R HA -0.069 4.273 4.340 0.004 0.000 0.231 141 R C 2.337 178.489 176.300 -0.247 0.000 1.119 141 R CA 1.454 57.292 56.100 -0.436 0.000 0.970 141 R CB -0.763 29.268 30.300 -0.449 0.000 0.864 141 R HN 0.374 nan 8.270 nan 0.000 0.440 142 A N 1.364 124.063 122.820 -0.203 0.000 1.877 142 A HA -0.063 4.260 4.320 0.004 0.000 0.216 142 A C 2.426 179.940 177.584 -0.117 0.000 1.186 142 A CA 1.776 53.736 52.037 -0.129 0.000 0.620 142 A CB -0.609 18.328 19.000 -0.105 0.000 0.822 142 A HN 0.333 nan 8.150 nan 0.000 0.443 143 A N -0.312 122.428 122.820 -0.134 0.000 1.908 143 A HA -0.213 4.110 4.320 0.004 0.000 0.218 143 A C 2.026 179.550 177.584 -0.099 0.000 1.181 143 A CA 1.927 53.901 52.037 -0.104 0.000 0.627 143 A CB -0.612 18.325 19.000 -0.106 0.000 0.818 143 A HN 0.696 nan 8.150 nan 0.000 0.445 144 E N -0.873 119.244 120.200 -0.138 0.000 2.085 144 E HA -0.318 4.035 4.350 0.004 0.000 0.194 144 E C 2.165 178.714 176.600 -0.085 0.000 0.994 144 E CA 1.654 57.983 56.400 -0.120 0.000 0.801 144 E CB -0.123 29.479 29.700 -0.163 0.000 0.743 144 E HN 0.616 nan 8.360 nan 0.000 0.453 145 Q N 0.613 120.361 119.800 -0.087 0.000 2.046 145 Q HA -0.101 4.241 4.340 0.004 0.000 0.200 145 Q C 2.181 178.153 176.000 -0.047 0.000 0.975 145 Q CA 1.525 57.291 55.803 -0.062 0.000 0.836 145 Q CB -0.327 28.374 28.738 -0.061 0.000 0.896 145 Q HN 0.407 nan 8.270 nan 0.000 0.428 146 L N 0.536 121.729 121.223 -0.049 0.000 2.042 146 L HA -0.195 4.147 4.340 0.004 0.000 0.210 146 L C 2.398 179.249 176.870 -0.031 0.000 1.076 146 L CA 1.416 56.233 54.840 -0.039 0.000 0.749 146 L CB -0.549 41.485 42.059 -0.042 0.000 0.893 146 L HN 0.263 nan 8.230 nan 0.000 0.432 147 E N 0.465 120.648 120.200 -0.028 0.000 2.118 147 E HA -0.227 4.126 4.350 0.004 0.000 0.195 147 E C 2.120 178.715 176.600 -0.009 0.000 0.992 147 E CA 1.175 57.569 56.400 -0.009 0.000 0.804 147 E CB -0.127 29.575 29.700 0.002 0.000 0.741 147 E HN 0.508 nan 8.360 nan 0.000 0.458 148 K N 0.575 120.964 120.400 -0.018 0.000 2.211 148 K HA -0.092 4.231 4.320 0.004 0.000 0.203 148 K C 1.411 178.003 176.600 -0.013 0.000 1.050 148 K CA 0.760 57.038 56.287 -0.015 0.000 0.945 148 K CB 0.049 32.537 32.500 -0.020 0.000 0.732 148 K HN 0.150 nan 8.250 nan 0.000 0.451 149 E N -0.280 119.909 120.200 -0.017 0.000 2.419 149 E HA 0.077 4.430 4.350 0.004 0.000 0.190 149 E C 0.381 176.970 176.600 -0.018 0.000 1.040 149 E CA 0.082 56.473 56.400 -0.016 0.000 0.900 149 E CB 0.677 30.367 29.700 -0.017 0.000 1.054 149 E HN 0.415 nan 8.360 nan 0.000 0.462 150 G N 1.770 110.559 108.800 -0.018 0.000 2.136 150 G HA2 -0.278 3.685 3.960 0.004 0.000 0.242 150 G HA3 -0.278 3.685 3.960 0.004 0.000 0.242 150 G C 0.115 174.989 174.900 -0.043 0.000 0.989 150 G CA -0.175 44.910 45.100 -0.025 0.000 0.682 150 G HN 0.281 nan 8.290 nan 0.000 0.522 151 I N 1.436 121.980 120.570 -0.043 0.000 2.354 151 I HA 0.270 4.442 4.170 0.004 0.000 0.286 151 I C -0.296 175.781 176.117 -0.067 0.000 1.007 151 I CA -0.990 60.273 61.300 -0.062 0.000 1.167 151 I CB 1.084 39.056 38.000 -0.046 0.000 1.320 151 I HN -0.021 nan 8.210 nan 0.000 0.458 152 N N 5.423 124.049 118.700 -0.122 0.000 2.529 152 N HA 0.344 5.086 4.740 0.004 0.000 0.278 152 N C -0.809 174.646 175.510 -0.091 0.000 1.146 152 N CA -0.229 52.742 53.050 -0.131 0.000 0.980 152 N CB 1.655 39.882 38.487 -0.432 0.000 1.124 152 N HN 0.483 nan 8.380 nan 0.000 0.458 153 C N 0.993 120.299 119.300 0.011 0.000 2.667 153 C HA 0.430 4.893 4.460 0.004 0.000 0.323 153 C C 0.428 175.463 174.990 0.075 0.000 1.214 153 C CA -0.904 58.123 59.018 0.014 0.000 1.721 153 C CB 1.346 29.084 27.740 -0.003 0.000 2.275 153 C HN 0.674 nan 8.230 nan 0.000 0.491 154 N N 1.972 120.698 118.700 0.043 0.000 2.564 154 N HA 0.306 5.049 4.740 0.004 0.000 0.248 154 N C -1.328 174.205 175.510 0.038 0.000 0.986 154 N CA -0.316 52.775 53.050 0.067 0.000 0.921 154 N CB 0.474 38.994 38.487 0.056 0.000 1.136 154 N HN 0.539 nan 8.380 nan 0.000 0.509 155 L N 2.864 124.106 121.223 0.032 0.000 2.295 155 L HA 0.452 4.795 4.340 0.004 0.000 0.288 155 L C 0.785 177.655 176.870 -0.000 0.000 1.079 155 L CA -0.136 54.701 54.840 -0.005 0.000 0.830 155 L CB -0.122 41.920 42.059 -0.027 0.000 1.200 155 L HN 0.542 nan 8.230 nan 0.000 0.438 156 A N 3.863 126.679 122.820 -0.006 0.000 2.326 156 A HA 0.702 5.025 4.320 0.004 0.000 0.303 156 A C 0.798 178.222 177.584 -0.267 0.000 1.164 156 A CA -0.614 51.417 52.037 -0.010 0.000 0.929 156 A CB 0.676 19.768 19.000 0.153 0.000 1.363 156 A HN 0.696 nan 8.150 nan 0.000 0.498 157 L N -1.571 119.182 121.223 -0.782 0.000 3.678 157 L HA -0.157 4.185 4.340 0.004 0.000 0.425 157 L C -0.256 176.148 176.870 -0.778 0.000 1.240 157 L CA -0.106 54.094 54.840 -1.067 0.000 0.876 157 L CB -1.583 40.213 42.059 -0.439 0.000 1.766 157 L HN 0.583 nan 8.230 nan 0.000 0.917 158 L N -0.758 120.029 121.223 -0.727 0.000 2.265 158 L HA 0.333 4.676 4.340 0.004 0.000 0.288 158 L C 0.641 177.130 176.870 -0.636 0.000 1.058 158 L CA -0.088 54.498 54.840 -0.424 0.000 0.809 158 L CB 0.697 42.635 42.059 -0.201 0.000 1.179 158 L HN 0.054 nan 8.230 nan 0.000 0.429 159 F N 0.805 120.755 119.950 0.001 0.000 2.581 159 F HA 0.175 4.705 4.527 0.004 0.000 0.278 159 F C 1.319 177.122 175.800 0.005 0.000 1.000 159 F CA -0.036 57.961 58.000 -0.005 0.000 1.230 159 F CB -0.094 38.878 39.000 -0.046 0.000 1.008 159 F HN 0.490 nan 8.300 nan 0.000 0.695 160 S N -0.148 115.686 115.700 0.224 0.000 2.672 160 S HA 0.205 4.678 4.470 0.004 0.000 0.276 160 S C 0.601 175.277 174.600 0.126 0.000 1.207 160 S CA -0.529 57.752 58.200 0.136 0.000 1.002 160 S CB 0.916 64.177 63.200 0.101 0.000 0.998 160 S HN 0.194 nan 8.310 nan 0.000 0.542 161 F N 1.673 121.616 119.950 -0.012 0.000 2.234 161 F HA 0.094 4.624 4.527 0.005 0.000 0.299 161 F C 2.347 178.139 175.800 -0.014 0.000 1.087 161 F CA 1.241 59.219 58.000 -0.037 0.000 1.340 161 F CB -0.865 38.087 39.000 -0.080 0.000 1.031 161 F HN 0.778 nan 8.300 nan 0.000 0.500 162 A N -0.030 122.801 122.820 0.017 0.000 1.902 162 A HA -0.237 4.086 4.320 0.004 0.000 0.217 162 A C 2.160 179.832 177.584 0.147 0.000 1.181 162 A CA 1.857 53.897 52.037 0.004 0.000 0.623 162 A CB -0.794 18.132 19.000 -0.124 0.000 0.818 162 A HN 0.565 nan 8.150 nan 0.000 0.443 163 Q N -0.739 119.173 119.800 0.187 0.000 2.084 163 Q HA -0.091 4.251 4.340 0.004 0.000 0.202 163 Q C 2.475 178.508 176.000 0.055 0.000 0.978 163 Q CA 1.346 57.318 55.803 0.282 0.000 0.844 163 Q CB -0.387 28.465 28.738 0.191 0.000 0.898 163 Q HN 0.688 nan 8.270 nan 0.000 0.426 164 A N 1.357 124.125 122.820 -0.088 0.000 1.883 164 A HA -0.247 4.076 4.320 0.004 0.000 0.217 164 A C 2.040 179.537 177.584 -0.145 0.000 1.186 164 A CA 1.688 53.653 52.037 -0.120 0.000 0.624 164 A CB -0.585 18.269 19.000 -0.244 0.000 0.822 164 A HN 0.259 nan 8.150 nan 0.000 0.444 165 R N -0.415 119.822 120.500 -0.438 0.000 2.073 165 R HA -0.110 4.233 4.340 0.004 0.000 0.234 165 R C 2.308 178.493 176.300 -0.192 0.000 1.134 165 R CA 1.564 57.428 56.100 -0.393 0.000 0.952 165 R CB -0.460 29.543 30.300 -0.495 0.000 0.850 165 R HN 0.426 nan 8.270 nan 0.000 0.433 166 A N 0.318 123.109 122.820 -0.049 0.000 1.940 166 A HA -0.185 4.138 4.320 0.004 0.000 0.219 166 A C 2.472 179.955 177.584 -0.168 0.000 1.176 166 A CA 1.625 53.639 52.037 -0.038 0.000 0.631 166 A CB -0.893 18.136 19.000 0.049 0.000 0.814 166 A HN 0.607 nan 8.150 nan 0.000 0.446 167 C N -1.243 117.972 119.300 -0.141 0.000 2.446 167 C HA 0.092 4.555 4.460 0.004 0.000 0.277 167 C C 3.336 178.190 174.990 -0.226 0.000 1.275 167 C CA 0.746 59.677 59.018 -0.145 0.000 1.727 167 C CB -1.275 26.439 27.740 -0.043 0.000 2.010 167 C HN 0.713 nan 8.230 nan 0.000 0.486 168 A N 0.581 123.169 122.820 -0.387 0.000 1.902 168 A HA -0.206 4.117 4.320 0.004 0.000 0.217 168 A C 1.955 179.153 177.584 -0.644 0.000 1.181 168 A CA 1.677 53.219 52.037 -0.825 0.000 0.623 168 A CB -0.582 17.384 19.000 -1.725 0.000 0.818 168 A HN 0.725 nan 8.150 nan 0.000 0.443 169 E N -0.365 119.566 120.200 -0.448 0.000 2.268 169 E HA -0.009 4.344 4.350 0.004 0.000 0.195 169 E C 1.897 178.414 176.600 -0.139 0.000 0.995 169 E CA 0.672 56.953 56.400 -0.198 0.000 0.836 169 E CB -0.188 29.452 29.700 -0.100 0.000 0.763 169 E HN 0.623 nan 8.360 nan 0.000 0.491 170 A N 0.446 123.156 122.820 -0.184 0.000 2.208 170 A HA 0.233 4.556 4.320 0.004 0.000 0.209 170 A C 1.706 179.221 177.584 -0.116 0.000 1.161 170 A CA 0.681 52.619 52.037 -0.164 0.000 0.782 170 A CB -0.292 18.576 19.000 -0.220 0.000 0.816 170 A HN 0.291 nan 8.150 nan 0.000 0.477 171 G N -0.169 108.563 108.800 -0.113 0.000 2.221 171 G HA2 -0.135 3.828 3.960 0.004 0.000 0.265 171 G HA3 -0.135 3.828 3.960 0.004 0.000 0.265 171 G C 0.393 175.268 174.900 -0.042 0.000 1.041 171 G CA 0.524 45.586 45.100 -0.065 0.000 0.807 171 G HN 1.746 nan 8.290 nan 0.000 0.502 172 V N -2.838 117.043 119.914 -0.056 0.000 2.963 172 V HA 0.627 4.750 4.120 0.004 0.000 0.306 172 V C 1.581 177.706 176.094 0.052 0.000 1.077 172 V CA 0.371 62.674 62.300 0.004 0.000 1.124 172 V CB 0.936 32.752 31.823 -0.011 0.000 0.987 172 V HN 0.419 nan 8.190 nan 0.000 0.487 173 F N 3.235 123.175 119.950 -0.018 0.000 2.134 173 F HA 0.203 4.733 4.527 0.005 0.000 0.299 173 F C 0.665 176.482 175.800 0.027 0.000 1.097 173 F CA 2.013 60.014 58.000 0.002 0.000 1.264 173 F CB 0.264 39.260 39.000 -0.008 0.000 1.001 173 F HN 0.598 nan 8.300 nan 0.000 0.479 174 L N 0.243 121.576 121.223 0.183 0.000 2.518 174 L HA 0.436 4.778 4.340 0.004 0.000 0.257 174 L C -1.435 175.498 176.870 0.105 0.000 0.980 174 L CA -1.068 53.845 54.840 0.123 0.000 0.837 174 L CB 2.108 44.316 42.059 0.249 0.000 1.410 174 L HN 0.051 nan 8.230 nan 0.000 0.410 175 I N -0.386 120.234 120.570 0.082 0.000 2.646 175 I HA 0.649 4.822 4.170 0.004 0.000 0.299 175 I C -0.853 175.290 176.117 0.044 0.000 1.036 175 I CA -0.513 60.818 61.300 0.052 0.000 1.074 175 I CB 2.316 40.334 38.000 0.030 0.000 1.258 175 I HN 0.469 nan 8.210 nan 0.000 0.430 176 S N 5.238 120.970 115.700 0.054 0.000 2.269 176 S HA 0.407 4.879 4.470 0.004 0.000 0.194 176 S C -2.546 172.129 174.600 0.124 0.000 1.547 176 S CA -1.042 57.214 58.200 0.093 0.000 1.186 176 S CB 0.493 63.800 63.200 0.178 0.000 1.069 176 S HN 0.535 nan 8.310 nan 0.000 0.473 177 P HA 0.202 nan 4.420 nan 0.000 0.276 177 P C -0.807 176.513 177.300 0.034 0.000 1.235 177 P CA -0.399 62.682 63.100 -0.032 0.000 0.772 177 P CB 0.299 31.960 31.700 -0.065 0.000 0.871 178 F N 3.212 122.907 119.950 -0.425 0.000 2.515 178 F HA 0.018 4.547 4.527 0.004 0.000 0.353 178 F C 1.774 177.473 175.800 -0.169 0.000 1.213 178 F CA -0.450 57.359 58.000 -0.317 0.000 1.194 178 F CB -0.650 38.163 39.000 -0.312 0.000 1.488 178 F HN 0.067 nan 8.300 nan 0.000 0.619 179 V N 2.555 122.374 119.914 -0.157 0.000 2.231 179 V HA -0.312 3.811 4.120 0.004 0.000 0.248 179 V C 2.473 178.557 176.094 -0.017 0.000 1.054 179 V CA 2.467 64.706 62.300 -0.101 0.000 1.015 179 V CB -1.196 30.508 31.823 -0.197 0.000 0.638 179 V HN 0.793 nan 8.190 nan 0.000 0.444 180 G N -0.403 108.342 108.800 -0.092 0.000 2.442 180 G HA2 -0.238 3.725 3.960 0.004 0.000 0.219 180 G HA3 -0.238 3.725 3.960 0.004 0.000 0.219 180 G C 1.699 176.662 174.900 0.104 0.000 1.141 180 G CA 0.688 45.795 45.100 0.011 0.000 0.763 180 G HN 0.469 nan 8.290 nan 0.000 0.554 181 R N -0.205 120.409 120.500 0.191 0.000 2.148 181 R HA 0.109 4.451 4.340 0.004 0.000 0.227 181 R C 2.445 178.908 176.300 0.272 0.000 1.103 181 R CA 0.646 56.907 56.100 0.267 0.000 0.983 181 R CB -0.288 30.279 30.300 0.444 0.000 0.874 181 R HN 0.409 nan 8.270 nan 0.000 0.451 182 I N 0.524 121.276 120.570 0.303 0.000 2.353 182 I HA -0.243 3.930 4.170 0.004 0.000 0.248 182 I C 2.286 178.590 176.117 0.310 0.000 1.119 182 I CA 0.679 62.158 61.300 0.299 0.000 1.417 182 I CB -0.180 37.974 38.000 0.256 0.000 1.078 182 I HN 0.121 nan 8.210 nan 0.000 0.421 183 L N 1.036 122.352 121.223 0.156 0.000 2.017 183 L HA -0.224 4.119 4.340 0.004 0.000 0.208 183 L C 1.948 178.903 176.870 0.141 0.000 1.073 183 L CA 2.021 56.893 54.840 0.053 0.000 0.745 183 L CB -0.799 41.252 42.059 -0.014 0.000 0.894 183 L HN 0.149 nan 8.230 nan 0.000 0.432 184 D N -1.084 119.405 120.400 0.149 0.000 2.133 184 D HA -0.286 4.356 4.640 0.004 0.000 0.195 184 D C 1.773 178.152 176.300 0.132 0.000 0.997 184 D CA 1.712 55.787 54.000 0.124 0.000 0.840 184 D CB -0.498 40.367 40.800 0.109 0.000 0.947 184 D HN 0.602 nan 8.370 nan 0.000 0.452 185 W N 0.333 121.631 121.300 -0.002 0.000 2.355 185 W HA -0.229 4.434 4.660 0.004 0.000 0.309 185 W C 2.098 178.542 176.519 -0.124 0.000 1.206 185 W CA 1.265 58.551 57.345 -0.099 0.000 1.284 185 W CB -0.562 28.789 29.460 -0.182 0.000 1.145 185 W HN -0.027 nan 8.180 nan 0.000 0.502 186 Y N 0.640 121.096 120.300 0.261 0.000 2.293 186 Y HA -0.172 4.381 4.550 0.004 0.000 0.291 186 Y C 2.434 178.367 175.900 0.055 0.000 1.137 186 Y CA 2.013 60.205 58.100 0.154 0.000 1.202 186 Y CB -0.645 37.893 38.460 0.130 0.000 0.990 186 Y HN -0.107 nan 8.280 nan 0.000 0.537 187 K N -0.524 119.989 120.400 0.188 0.000 2.057 187 K HA -0.116 4.207 4.320 0.004 0.000 0.206 187 K C 2.264 178.861 176.600 -0.004 0.000 1.050 187 K CA 1.144 57.523 56.287 0.154 0.000 0.935 187 K CB -0.242 32.339 32.500 0.135 0.000 0.715 187 K HN 0.266 nan 8.250 nan 0.000 0.439 188 A N 1.140 123.887 122.820 -0.122 0.000 2.021 188 A HA -0.017 4.306 4.320 0.004 0.000 0.216 188 A C 1.319 178.693 177.584 -0.351 0.000 1.163 188 A CA 0.889 52.799 52.037 -0.212 0.000 0.676 188 A CB 0.058 18.925 19.000 -0.222 0.000 0.818 188 A HN 0.205 nan 8.150 nan 0.000 0.453 189 N N -0.375 117.971 118.700 -0.590 0.000 2.204 189 N HA 0.105 4.847 4.740 0.004 0.000 0.219 189 N C -0.680 174.551 175.510 -0.466 0.000 1.151 189 N CA 0.304 52.924 53.050 -0.717 0.000 0.867 189 N CB 0.984 38.569 38.487 -1.503 0.000 1.043 189 N HN 0.226 nan 8.380 nan 0.000 0.516 190 T N -0.340 114.072 114.554 -0.236 0.000 2.896 190 T HA 0.073 4.426 4.350 0.004 0.000 0.297 190 T C 0.812 175.508 174.700 -0.007 0.000 1.108 190 T CA -0.541 61.528 62.100 -0.051 0.000 1.004 190 T CB 2.802 71.759 68.868 0.148 0.000 1.159 190 T HN -0.001 nan 8.240 nan 0.000 0.499 191 D N 1.602 122.006 120.400 0.008 0.000 2.097 191 D HA -0.085 4.558 4.640 0.004 0.000 0.195 191 D C 0.792 177.087 176.300 -0.008 0.000 0.989 191 D CA 1.300 55.296 54.000 -0.007 0.000 0.827 191 D CB 0.122 40.917 40.800 -0.007 0.000 0.966 191 D HN 0.359 nan 8.370 nan 0.000 0.456 192 K N -0.046 120.350 120.400 -0.007 0.000 2.412 192 K HA 0.008 4.331 4.320 0.004 0.000 0.284 192 K C 0.308 176.875 176.600 -0.055 0.000 1.046 192 K CA -0.107 56.113 56.287 -0.111 0.000 0.999 192 K CB 0.513 32.855 32.500 -0.263 0.000 0.941 192 K HN -0.039 nan 8.250 nan 0.000 0.474 193 K N 2.833 123.193 120.400 -0.067 0.000 2.367 193 K HA 0.114 4.437 4.320 0.004 0.000 0.195 193 K C -0.285 176.361 176.600 0.077 0.000 1.060 193 K CA 0.560 56.882 56.287 0.057 0.000 1.022 193 K CB 0.766 33.284 32.500 0.031 0.000 0.894 193 K HN 0.617 nan 8.250 nan 0.000 0.540 194 E N 0.390 120.523 120.200 -0.110 0.000 2.210 194 E HA 0.354 4.707 4.350 0.004 0.000 0.266 194 E C -1.363 175.101 176.600 -0.226 0.000 0.883 194 E CA -0.675 55.703 56.400 -0.036 0.000 0.761 194 E CB 1.577 31.259 29.700 -0.030 0.000 1.156 194 E HN -0.101 nan 8.360 nan 0.000 0.412 195 Y N 0.359 120.672 120.300 0.022 0.000 2.409 195 Y HA 0.494 5.047 4.550 0.005 0.000 0.343 195 Y C 0.262 176.168 175.900 0.010 0.000 0.973 195 Y CA -1.048 57.060 58.100 0.013 0.000 1.064 195 Y CB 1.773 40.239 38.460 0.010 0.000 1.207 195 Y HN 0.569 nan 8.280 nan 0.000 0.452 196 A N 4.281 127.177 122.820 0.127 0.000 2.407 196 A HA 0.338 4.661 4.320 0.004 0.000 0.248 196 A C -1.729 175.911 177.584 0.093 0.000 1.082 196 A CA -1.223 50.861 52.037 0.078 0.000 0.785 196 A CB 0.111 19.137 19.000 0.043 0.000 1.020 196 A HN 0.661 nan 8.150 nan 0.000 0.489 197 P HA -0.261 nan 4.420 nan 0.000 0.218 197 P C 1.536 178.859 177.300 0.038 0.000 1.154 197 P CA 2.649 65.777 63.100 0.046 0.000 0.872 197 P CB 0.143 31.857 31.700 0.022 0.000 0.790 198 A N 0.061 122.900 122.820 0.031 0.000 2.067 198 A HA -0.180 4.142 4.320 0.004 0.000 0.219 198 A C 1.884 179.488 177.584 0.033 0.000 1.158 198 A CA 1.492 53.543 52.037 0.022 0.000 0.661 198 A CB -0.976 18.032 19.000 0.015 0.000 0.801 198 A HN 0.432 nan 8.150 nan 0.000 0.452 199 E N -0.515 119.723 120.200 0.064 0.000 2.498 199 E HA 0.042 4.395 4.350 0.004 0.000 0.203 199 E C -0.302 176.359 176.600 0.102 0.000 1.013 199 E CA -0.386 56.067 56.400 0.089 0.000 0.927 199 E CB -0.188 29.583 29.700 0.119 0.000 1.012 199 E HN 0.359 nan 8.360 nan 0.000 0.482 200 D N 2.612 123.044 120.400 0.054 0.000 2.472 200 D HA -0.009 4.634 4.640 0.004 0.000 0.248 200 D C -1.447 174.756 176.300 -0.163 0.000 1.174 200 D CA -1.652 52.303 54.000 -0.075 0.000 0.883 200 D CB 1.501 42.289 40.800 -0.020 0.000 1.149 200 D HN -0.058 nan 8.370 nan 0.000 0.488 201 P HA -0.108 nan 4.420 nan 0.000 0.216 201 P C 1.259 178.458 177.300 -0.167 0.000 1.150 201 P CA 1.432 64.304 63.100 -0.380 0.000 0.843 201 P CB 0.134 31.343 31.700 -0.818 0.000 0.787 202 G N -0.586 108.153 108.800 -0.102 0.000 2.402 202 G HA2 -0.210 3.753 3.960 0.004 0.000 0.216 202 G HA3 -0.210 3.753 3.960 0.004 0.000 0.216 202 G C 1.623 176.528 174.900 0.009 0.000 1.162 202 G CA 0.612 45.708 45.100 -0.007 0.000 0.777 202 G HN 0.155 nan 8.290 nan 0.000 0.539 203 V N 0.536 120.453 119.914 0.006 0.000 2.295 203 V HA -0.161 3.962 4.120 0.004 0.000 0.246 203 V C 3.032 179.134 176.094 0.012 0.000 1.049 203 V CA 1.450 63.766 62.300 0.026 0.000 1.024 203 V CB -0.353 31.483 31.823 0.023 0.000 0.648 203 V HN 0.241 nan 8.190 nan 0.000 0.447 204 V N -0.242 119.666 119.914 -0.009 0.000 2.407 204 V HA -0.260 3.863 4.120 0.004 0.000 0.248 204 V C 2.682 178.786 176.094 0.017 0.000 1.055 204 V CA 2.340 64.638 62.300 -0.002 0.000 1.049 204 V CB -0.673 31.133 31.823 -0.028 0.000 0.662 204 V HN 0.641 nan 8.190 nan 0.000 0.455 205 S N -0.248 115.460 115.700 0.014 0.000 2.356 205 S HA -0.168 4.305 4.470 0.004 0.000 0.223 205 S C 1.981 176.620 174.600 0.064 0.000 1.032 205 S CA 2.009 60.236 58.200 0.045 0.000 1.005 205 S CB -0.212 63.017 63.200 0.048 0.000 0.867 205 S HN 0.329 nan 8.310 nan 0.000 0.449 206 V N 1.584 121.527 119.914 0.047 0.000 2.427 206 V HA -0.090 4.033 4.120 0.004 0.000 0.248 206 V C 2.687 178.830 176.094 0.082 0.000 1.051 206 V CA 2.006 64.335 62.300 0.048 0.000 1.048 206 V CB -0.980 30.868 31.823 0.041 0.000 0.666 206 V HN 0.494 nan 8.190 nan 0.000 0.456 207 S N -0.198 115.545 115.700 0.072 0.000 2.368 207 S HA -0.217 4.255 4.470 0.004 0.000 0.225 207 S C 1.908 176.610 174.600 0.171 0.000 1.030 207 S CA 1.630 59.888 58.200 0.097 0.000 0.999 207 S CB -0.258 62.973 63.200 0.053 0.000 0.844 207 S HN 0.720 nan 8.310 nan 0.000 0.459 208 E N 0.729 121.014 120.200 0.141 0.000 2.106 208 E HA -0.047 4.306 4.350 0.004 0.000 0.192 208 E C 1.979 178.743 176.600 0.273 0.000 0.984 208 E CA 0.856 57.358 56.400 0.171 0.000 0.806 208 E CB -0.260 29.498 29.700 0.097 0.000 0.750 208 E HN 0.473 nan 8.360 nan 0.000 0.458 209 I N 0.456 121.165 120.570 0.231 0.000 2.179 209 I HA -0.288 3.885 4.170 0.004 0.000 0.242 209 I C 2.451 178.636 176.117 0.113 0.000 1.088 209 I CA 1.132 62.535 61.300 0.171 0.000 1.357 209 I CB -0.296 37.674 38.000 -0.050 0.000 1.051 209 I HN 0.118 nan 8.210 nan 0.000 0.409 210 Y N 1.824 122.119 120.300 -0.008 0.000 2.114 210 Y HA -0.342 4.210 4.550 0.004 0.000 0.282 210 Y C 2.760 178.732 175.900 0.119 0.000 1.165 210 Y CA 1.763 59.874 58.100 0.019 0.000 1.148 210 Y CB -0.215 38.264 38.460 0.032 0.000 0.972 210 Y HN 0.157 nan 8.280 nan 0.000 0.504 211 Q N -0.804 119.149 119.800 0.256 0.000 2.030 211 Q HA -0.270 4.073 4.340 0.004 0.000 0.204 211 Q C 2.205 178.246 176.000 0.068 0.000 0.986 211 Q CA 2.142 58.023 55.803 0.129 0.000 0.843 211 Q CB -1.242 27.623 28.738 0.211 0.000 0.904 211 Q HN 0.717 nan 8.270 nan 0.000 0.420 212 Y N 0.293 120.712 120.300 0.200 0.000 2.165 212 Y HA -0.309 4.244 4.550 0.004 0.000 0.286 212 Y C 2.016 178.197 175.900 0.468 0.000 1.155 212 Y CA 1.554 59.884 58.100 0.383 0.000 1.164 212 Y CB -0.321 38.483 38.460 0.574 0.000 0.978 212 Y HN 0.068 nan 8.280 nan 0.000 0.513 213 Y N 0.534 120.943 120.300 0.181 0.000 2.133 213 Y HA -0.206 4.347 4.550 0.004 0.000 0.287 213 Y C 2.340 178.184 175.900 -0.094 0.000 1.134 213 Y CA 1.578 59.753 58.100 0.125 0.000 1.133 213 Y CB -0.594 37.897 38.460 0.052 0.000 0.987 213 Y HN 0.017 nan 8.280 nan 0.000 0.502 214 K N 0.236 120.538 120.400 -0.163 0.000 2.097 214 K HA -0.182 4.140 4.320 0.004 0.000 0.205 214 K C 1.995 178.251 176.600 -0.573 0.000 1.050 214 K CA 1.229 57.313 56.287 -0.339 0.000 0.938 214 K CB -0.578 31.670 32.500 -0.420 0.000 0.718 214 K HN 0.460 nan 8.250 nan 0.000 0.442 215 E N 0.402 120.061 120.200 -0.903 0.000 2.160 215 E HA -0.193 4.160 4.350 0.004 0.000 0.195 215 E C 0.617 176.748 176.600 -0.782 0.000 0.991 215 E CA 1.164 56.912 56.400 -1.087 0.000 0.810 215 E CB 0.044 29.200 29.700 -0.907 0.000 0.742 215 E HN 0.478 nan 8.360 nan 0.000 0.466 216 H N -1.929 116.862 119.070 -0.465 0.000 2.594 216 H HA 0.298 4.857 4.556 0.004 0.000 0.279 216 H C 0.760 175.726 175.328 -0.603 0.000 1.042 216 H CA 0.428 56.157 56.048 -0.531 0.000 1.177 216 H CB 1.301 30.646 29.762 -0.695 0.000 1.524 216 H HN 0.276 nan 8.280 nan 0.000 0.537 217 G N 0.376 108.975 108.800 -0.335 0.000 2.179 217 G HA2 -0.348 3.615 3.960 0.004 0.000 0.257 217 G HA3 -0.348 3.615 3.960 0.004 0.000 0.257 217 G C -0.498 174.238 174.900 -0.273 0.000 1.010 217 G CA -0.199 44.745 45.100 -0.260 0.000 0.736 217 G HN 0.329 nan 8.290 nan 0.000 0.513 218 Y N 0.389 120.590 120.300 -0.167 0.000 2.425 218 Y HA 0.329 4.882 4.550 0.004 0.000 0.331 218 Y C 1.677 177.482 175.900 -0.159 0.000 1.157 218 Y CA 0.132 58.097 58.100 -0.226 0.000 1.372 218 Y CB 0.669 38.849 38.460 -0.467 0.000 1.253 218 Y HN 0.322 nan 8.280 nan 0.000 0.536 219 E N 0.687 120.902 120.200 0.024 0.000 2.478 219 E HA 0.000 4.353 4.350 0.004 0.000 0.194 219 E C -0.007 176.545 176.600 -0.080 0.000 1.045 219 E CA 0.171 56.549 56.400 -0.037 0.000 0.868 219 E CB 0.130 29.795 29.700 -0.059 0.000 0.885 219 E HN 0.592 nan 8.360 nan 0.000 0.505 220 T N 2.022 116.548 114.554 -0.046 0.000 2.871 220 T HA 0.030 4.382 4.350 0.004 0.000 0.296 220 T C 0.284 175.012 174.700 0.047 0.000 0.998 220 T CA -0.049 62.030 62.100 -0.035 0.000 1.162 220 T CB 1.005 69.897 68.868 0.040 0.000 0.947 220 T HN -0.162 nan 8.240 nan 0.000 0.536 221 V N 5.081 124.931 119.914 -0.106 0.000 2.572 221 V HA 0.101 4.224 4.120 0.004 0.000 0.291 221 V C 0.487 176.615 176.094 0.057 0.000 1.039 221 V CA -0.345 61.930 62.300 -0.041 0.000 1.055 221 V CB 1.017 32.768 31.823 -0.120 0.000 0.969 221 V HN 0.638 nan 8.190 nan 0.000 0.482 222 V N 6.917 126.881 119.914 0.082 0.000 2.350 222 V HA 0.420 4.542 4.120 0.004 0.000 0.276 222 V C -0.006 176.134 176.094 0.078 0.000 1.028 222 V CA -0.252 62.077 62.300 0.050 0.000 0.860 222 V CB 1.212 33.068 31.823 0.055 0.000 0.990 222 V HN 0.903 nan 8.190 nan 0.000 0.453 223 M N 4.999 124.634 119.600 0.059 0.000 2.018 223 M HA 0.610 5.093 4.480 0.004 0.000 0.311 223 M C 0.423 176.756 176.300 0.055 0.000 0.928 223 M CA -0.344 55.000 55.300 0.073 0.000 0.911 223 M CB 0.931 33.578 32.600 0.077 0.000 1.447 223 M HN 0.749 nan 8.290 nan 0.000 0.407 224 G N 3.258 112.116 108.800 0.096 0.000 2.432 224 G HA2 0.543 4.506 3.960 0.004 0.000 0.239 224 G HA3 0.543 4.506 3.960 0.004 0.000 0.239 224 G C -0.699 174.179 174.900 -0.036 0.000 1.291 224 G CA -0.017 45.132 45.100 0.081 0.000 0.863 224 G HN 0.897 nan 8.290 nan 0.000 0.560 225 A N 1.217 123.770 122.820 -0.445 0.000 2.569 225 A HA 0.832 5.155 4.320 0.004 0.000 0.290 225 A C 0.461 177.368 177.584 -1.128 0.000 1.136 225 A CA 0.207 51.832 52.037 -0.686 0.000 0.710 225 A CB 1.121 19.790 19.000 -0.553 0.000 1.303 225 A HN 2.469 nan 8.150 nan 0.000 0.413 226 S N -0.860 114.292 115.700 -0.913 0.000 3.488 226 S HA -0.108 4.364 4.470 0.004 0.000 0.492 226 S C -0.655 173.542 174.600 -0.671 0.000 0.779 226 S CA 0.606 58.398 58.200 -0.679 0.000 1.378 226 S CB -1.826 60.959 63.200 -0.691 0.000 0.924 226 S HN 1.203 nan 8.310 nan 0.000 0.719 227 F N 3.610 123.508 119.950 -0.087 0.000 2.483 227 F HA 0.686 5.215 4.527 0.004 0.000 0.329 227 F C 1.667 177.453 175.800 -0.022 0.000 1.064 227 F CA -1.138 56.834 58.000 -0.047 0.000 0.986 227 F CB 0.885 39.854 39.000 -0.052 0.000 1.218 227 F HN 0.242 nan 8.300 nan 0.000 0.484 228 R N 0.564 121.177 120.500 0.188 0.000 2.279 228 R HA 0.207 4.550 4.340 0.004 0.000 0.195 228 R C -0.694 175.665 176.300 0.098 0.000 0.905 228 R CA 0.200 56.367 56.100 0.112 0.000 1.044 228 R CB -0.293 30.060 30.300 0.089 0.000 1.056 228 R HN 0.878 nan 8.270 nan 0.000 0.535 229 N N -1.435 117.330 118.700 0.108 0.000 2.823 229 N HA 0.093 4.836 4.740 0.004 0.000 0.251 229 N C 0.604 176.121 175.510 0.011 0.000 1.392 229 N CA -0.688 52.394 53.050 0.053 0.000 0.864 229 N CB 0.406 38.921 38.487 0.048 0.000 1.481 229 N HN -0.112 nan 8.380 nan 0.000 0.508 230 I N -3.355 117.197 120.570 -0.030 0.000 2.756 230 I HA 0.175 4.348 4.170 0.004 0.000 0.262 230 I C 1.550 177.617 176.117 -0.084 0.000 1.225 230 I CA 1.025 62.272 61.300 -0.088 0.000 1.472 230 I CB -0.607 37.347 38.000 -0.075 0.000 1.094 230 I HN 0.669 nan 8.210 nan 0.000 0.454 231 G N 1.613 110.393 108.800 -0.033 0.000 2.418 231 G HA2 -0.201 3.762 3.960 0.004 0.000 0.217 231 G HA3 -0.201 3.762 3.960 0.004 0.000 0.217 231 G C 1.493 176.377 174.900 -0.027 0.000 1.158 231 G CA 0.802 45.889 45.100 -0.021 0.000 0.771 231 G HN 0.558 nan 8.290 nan 0.000 0.545 232 E N 0.075 120.274 120.200 -0.002 0.000 2.077 232 E HA -0.059 4.293 4.350 0.004 0.000 0.193 232 E C 2.491 179.038 176.600 -0.088 0.000 0.989 232 E CA 0.597 57.021 56.400 0.040 0.000 0.800 232 E CB -0.141 29.693 29.700 0.223 0.000 0.746 232 E HN 0.486 nan 8.360 nan 0.000 0.452 233 I N 1.110 121.493 120.570 -0.311 0.000 2.142 233 I HA -0.290 3.883 4.170 0.004 0.000 0.240 233 I C 2.380 178.347 176.117 -0.249 0.000 1.078 233 I CA 1.109 62.103 61.300 -0.511 0.000 1.343 233 I CB -0.275 37.362 38.000 -0.604 0.000 1.046 233 I HN 0.106 nan 8.210 nan 0.000 0.405 234 L N 0.173 121.299 121.223 -0.163 0.000 2.083 234 L HA -0.210 4.133 4.340 0.004 0.000 0.209 234 L C 2.423 179.240 176.870 -0.088 0.000 1.083 234 L CA 1.159 55.938 54.840 -0.101 0.000 0.752 234 L CB -0.573 41.445 42.059 -0.069 0.000 0.899 234 L HN 0.213 nan 8.230 nan 0.000 0.433 235 E N 0.376 120.530 120.200 -0.076 0.000 2.409 235 E HA -0.100 4.253 4.350 0.004 0.000 0.198 235 E C 1.587 178.141 176.600 -0.076 0.000 1.024 235 E CA 0.773 57.137 56.400 -0.060 0.000 0.861 235 E CB 0.044 29.727 29.700 -0.028 0.000 0.788 235 E HN 0.429 nan 8.360 nan 0.000 0.521 236 L N -0.197 120.972 121.223 -0.090 0.000 2.769 236 L HA 0.415 4.758 4.340 0.004 0.000 0.240 236 L C 0.331 177.123 176.870 -0.131 0.000 1.163 236 L CA -0.425 54.354 54.840 -0.102 0.000 0.962 236 L CB 0.209 42.245 42.059 -0.038 0.000 1.258 236 L HN -0.014 nan 8.230 nan 0.000 0.513 237 A N 0.313 123.059 122.820 -0.124 0.000 2.548 237 A HA 0.406 4.729 4.320 0.004 0.000 0.247 237 A C 1.339 178.828 177.584 -0.158 0.000 1.067 237 A CA 1.052 53.032 52.037 -0.096 0.000 0.757 237 A CB -0.171 18.776 19.000 -0.088 0.000 0.996 237 A HN 0.620 nan 8.150 nan 0.000 0.504 238 G N 0.644 109.400 108.800 -0.073 0.000 2.284 238 G HA2 -0.190 3.773 3.960 0.004 0.000 0.201 238 G HA3 -0.190 3.773 3.960 0.004 0.000 0.201 238 G C 0.639 175.461 174.900 -0.130 0.000 0.998 238 G CA 0.044 45.089 45.100 -0.092 0.000 0.651 238 G HN 1.470 nan 8.290 nan 0.000 0.489 239 C N 1.997 121.191 119.300 -0.177 0.000 2.657 239 C HA 0.424 4.887 4.460 0.004 0.000 0.420 239 C C 2.103 177.136 174.990 0.072 0.000 1.323 239 C CA 0.625 59.566 59.018 -0.128 0.000 1.894 239 C CB -0.120 27.578 27.740 -0.071 0.000 2.681 239 C HN 0.518 nan 8.230 nan 0.000 0.613 240 D N 2.110 122.626 120.400 0.194 0.000 2.160 240 D HA -0.126 4.517 4.640 0.004 0.000 0.189 240 D C 0.917 177.282 176.300 0.108 0.000 1.003 240 D CA 1.745 55.843 54.000 0.163 0.000 0.846 240 D CB 0.042 40.935 40.800 0.156 0.000 0.949 240 D HN 0.693 nan 8.370 nan 0.000 0.446 241 R N -1.387 119.172 120.500 0.098 0.000 2.781 241 R HA 0.716 5.059 4.340 0.004 0.000 0.269 241 R C -0.956 175.397 176.300 0.088 0.000 1.025 241 R CA -0.751 55.398 56.100 0.083 0.000 0.914 241 R CB 1.951 32.303 30.300 0.087 0.000 1.236 241 R HN -0.085 nan 8.270 nan 0.000 0.465 242 L N 0.396 121.670 121.223 0.084 0.000 2.505 242 L HA 0.357 4.700 4.340 0.004 0.000 0.266 242 L C -0.783 176.162 176.870 0.125 0.000 0.954 242 L CA -0.662 54.257 54.840 0.133 0.000 0.852 242 L CB 2.583 44.676 42.059 0.057 0.000 1.282 242 L HN 0.576 nan 8.230 nan 0.000 0.403 243 T N 4.399 119.054 114.554 0.169 0.000 2.749 243 T HA 0.729 5.082 4.350 0.004 0.000 0.287 243 T C -0.546 174.261 174.700 0.178 0.000 0.970 243 T CA -0.147 62.017 62.100 0.107 0.000 0.980 243 T CB 0.123 69.017 68.868 0.043 0.000 0.924 243 T HN 0.339 nan 8.240 nan 0.000 0.456 244 I N 3.781 124.410 120.570 0.098 0.000 2.569 244 I HA 0.597 4.770 4.170 0.004 0.000 0.296 244 I C 0.547 176.676 176.117 0.019 0.000 1.028 244 I CA -1.408 59.946 61.300 0.090 0.000 1.082 244 I CB 1.914 39.890 38.000 -0.039 0.000 1.264 244 I HN 0.661 nan 8.210 nan 0.000 0.429 245 A N 6.419 129.259 122.820 0.034 0.000 2.407 245 A HA 0.375 4.698 4.320 0.004 0.000 0.248 245 A C -1.781 175.775 177.584 -0.047 0.000 1.082 245 A CA -0.988 51.053 52.037 0.006 0.000 0.785 245 A CB -0.157 18.857 19.000 0.024 0.000 1.020 245 A HN 0.587 nan 8.150 nan 0.000 0.489 246 P HA -0.250 nan 4.420 nan 0.000 0.216 246 P C 1.685 178.947 177.300 -0.063 0.000 1.154 246 P CA 2.605 65.683 63.100 -0.037 0.000 0.865 246 P CB 0.113 31.864 31.700 0.085 0.000 0.789 247 A N -0.925 121.886 122.820 -0.015 0.000 1.908 247 A HA -0.183 4.139 4.320 0.004 0.000 0.218 247 A C 2.181 179.740 177.584 -0.042 0.000 1.181 247 A CA 1.592 53.625 52.037 -0.007 0.000 0.627 247 A CB -1.610 17.397 19.000 0.011 0.000 0.818 247 A HN 0.148 nan 8.150 nan 0.000 0.445 248 L N -1.306 119.880 121.223 -0.063 0.000 2.240 248 L HA -0.053 4.290 4.340 0.004 0.000 0.211 248 L C 2.298 179.072 176.870 -0.160 0.000 1.106 248 L CA 0.131 54.922 54.840 -0.082 0.000 0.793 248 L CB -0.350 41.675 42.059 -0.057 0.000 0.927 248 L HN 0.266 nan 8.230 nan 0.000 0.446 249 L N 0.405 121.465 121.223 -0.271 0.000 2.093 249 L HA -0.199 4.144 4.340 0.004 0.000 0.208 249 L C 2.533 179.147 176.870 -0.427 0.000 1.085 249 L CA 1.684 56.224 54.840 -0.500 0.000 0.755 249 L CB -0.791 40.679 42.059 -0.982 0.000 0.904 249 L HN 0.201 nan 8.230 nan 0.000 0.435 250 K N -0.353 119.902 120.400 -0.241 0.000 2.025 250 K HA -0.188 4.135 4.320 0.004 0.000 0.207 250 K C 1.908 178.510 176.600 0.004 0.000 1.049 250 K CA 1.523 57.820 56.287 0.017 0.000 0.933 250 K CB -0.010 32.544 32.500 0.090 0.000 0.714 250 K HN 0.353 nan 8.250 nan 0.000 0.438 251 E N 0.596 120.777 120.200 -0.032 0.000 2.110 251 E HA -0.189 4.163 4.350 0.004 0.000 0.193 251 E C 2.092 178.674 176.600 -0.030 0.000 0.988 251 E CA 1.207 57.594 56.400 -0.023 0.000 0.804 251 E CB -0.050 29.632 29.700 -0.029 0.000 0.745 251 E HN 0.312 nan 8.360 nan 0.000 0.458 252 L N 0.350 121.536 121.223 -0.060 0.000 2.056 252 L HA -0.148 4.195 4.340 0.004 0.000 0.207 252 L C 2.558 179.417 176.870 -0.020 0.000 1.078 252 L CA 0.981 55.788 54.840 -0.055 0.000 0.749 252 L CB -0.404 41.599 42.059 -0.092 0.000 0.901 252 L HN 0.135 nan 8.230 nan 0.000 0.433 253 A N -0.273 122.549 122.820 0.003 0.000 2.015 253 A HA -0.169 4.153 4.320 0.004 0.000 0.219 253 A C 2.029 179.638 177.584 0.043 0.000 1.163 253 A CA 1.362 53.431 52.037 0.053 0.000 0.646 253 A CB -0.310 18.779 19.000 0.149 0.000 0.806 253 A HN 0.486 nan 8.150 nan 0.000 0.448 254 E N 0.426 120.646 120.200 0.033 0.000 2.474 254 E HA 0.035 4.388 4.350 0.004 0.000 0.194 254 E C 0.209 176.817 176.600 0.013 0.000 1.041 254 E CA 0.351 56.767 56.400 0.026 0.000 0.874 254 E CB 0.126 29.843 29.700 0.027 0.000 0.914 254 E HN 0.631 nan 8.360 nan 0.000 0.498 255 S N 1.134 116.838 115.700 0.006 0.000 2.462 255 S HA 0.294 4.767 4.470 0.004 0.000 0.294 255 S C -0.054 174.547 174.600 0.002 0.000 1.144 255 S CA -0.942 57.259 58.200 0.002 0.000 1.088 255 S CB 1.968 65.165 63.200 -0.005 0.000 1.009 255 S HN -0.113 nan 8.310 nan 0.000 0.484 256 E N 1.131 121.333 120.200 0.003 0.000 2.283 256 E HA 0.671 5.024 4.350 0.004 0.000 0.267 256 E C 0.371 176.973 176.600 0.004 0.000 1.045 256 E CA -0.044 56.358 56.400 0.004 0.000 0.884 256 E CB 1.367 31.069 29.700 0.004 0.000 1.106 256 E HN 1.250 nan 8.360 nan 0.000 0.408 257 G N 0.132 108.935 108.800 0.005 0.000 3.187 257 G HA2 0.230 4.192 3.960 0.004 0.000 0.682 257 G HA3 0.230 4.192 3.960 0.004 0.000 0.682 257 G C -0.420 174.488 174.900 0.013 0.000 1.266 257 G CA -0.484 44.621 45.100 0.008 0.000 0.902 257 G HN 0.597 nan 8.290 nan 0.000 0.589 258 A N 1.979 124.811 122.820 0.020 0.000 2.366 258 A HA 0.848 5.171 4.320 0.004 0.000 0.249 258 A C 0.958 178.574 177.584 0.053 0.000 1.084 258 A CA 0.356 52.414 52.037 0.036 0.000 0.794 258 A CB 0.292 19.316 19.000 0.039 0.000 1.034 258 A HN 2.144 nan 8.150 nan 0.000 0.491 259 I N -1.760 118.869 120.570 0.098 0.000 3.023 259 I HA 0.751 4.924 4.170 0.004 0.000 0.312 259 I C -0.237 175.964 176.117 0.141 0.000 1.056 259 I CA -0.964 60.393 61.300 0.096 0.000 1.033 259 I CB 2.092 40.144 38.000 0.087 0.000 1.233 259 I HN 0.823 nan 8.210 nan 0.000 0.462 260 E N 2.604 122.808 120.200 0.006 0.000 2.202 260 E HA 0.409 4.762 4.350 0.004 0.000 0.272 260 E C -0.809 175.561 176.600 -0.384 0.000 0.951 260 E CA -1.057 55.269 56.400 -0.124 0.000 0.813 260 E CB 1.912 31.560 29.700 -0.087 0.000 1.151 260 E HN 0.633 nan 8.360 nan 0.000 0.398 261 R N 1.461 121.514 120.500 -0.744 0.000 2.489 261 R HA 0.037 4.380 4.340 0.004 0.000 0.287 261 R C 0.276 176.362 176.300 -0.356 0.000 1.053 261 R CA -0.058 55.566 56.100 -0.793 0.000 1.036 261 R CB 0.536 30.334 30.300 -0.837 0.000 0.966 261 R HN 0.534 nan 8.270 nan 0.000 0.432 262 K N 3.839 124.075 120.400 -0.274 0.000 2.306 262 K HA 0.164 4.486 4.320 0.004 0.000 0.200 262 K C 0.304 176.811 176.600 -0.155 0.000 1.083 262 K CA 0.618 56.801 56.287 -0.173 0.000 0.959 262 K CB 0.315 32.731 32.500 -0.141 0.000 0.994 262 K HN 0.509 nan 8.250 nan 0.000 0.492 263 L N 2.290 123.378 121.223 -0.225 0.000 2.264 263 L HA 0.261 4.604 4.340 0.004 0.000 0.289 263 L C -0.463 176.325 176.870 -0.137 0.000 1.044 263 L CA -0.224 54.440 54.840 -0.292 0.000 0.807 263 L CB 1.406 43.024 42.059 -0.735 0.000 1.192 263 L HN -0.042 nan 8.230 nan 0.000 0.425 264 S N 1.964 117.738 115.700 0.123 0.000 2.537 264 S HA 0.473 4.945 4.470 0.004 0.000 0.270 264 S C -1.736 173.084 174.600 0.366 0.000 1.142 264 S CA -0.631 57.725 58.200 0.260 0.000 0.870 264 S CB 2.044 65.298 63.200 0.089 0.000 1.112 264 S HN 0.404 nan 8.310 nan 0.000 0.466 265 Y N 1.978 122.396 120.300 0.197 0.000 2.327 265 Y HA 0.457 5.010 4.550 0.004 0.000 0.325 265 Y C 0.835 176.762 175.900 0.045 0.000 0.999 265 Y CA -0.668 57.489 58.100 0.094 0.000 1.195 265 Y CB 1.300 39.773 38.460 0.021 0.000 1.132 265 Y HN 0.767 nan 8.280 nan 0.000 0.455 266 T N 0.727 114.962 114.554 -0.531 0.000 3.054 266 T HA 0.385 4.738 4.350 0.004 0.000 0.255 266 T C 0.907 175.291 174.700 -0.528 0.000 1.035 266 T CA 0.288 62.150 62.100 -0.395 0.000 0.941 266 T CB 0.009 68.759 68.868 -0.197 0.000 1.026 266 T HN 0.698 nan 8.240 nan 0.000 0.533 267 G N 0.654 108.838 108.800 -1.027 0.000 2.494 267 G HA2 0.523 4.486 3.960 0.004 0.000 0.270 267 G HA3 0.523 4.486 3.960 0.004 0.000 0.270 267 G C -0.563 174.152 174.900 -0.308 0.000 1.423 267 G CA -0.714 44.031 45.100 -0.592 0.000 1.055 267 G HN 0.461 nan 8.290 nan 0.000 0.536 268 E N -1.663 118.503 120.200 -0.057 0.000 2.232 268 E HA 0.409 4.762 4.350 0.004 0.000 0.265 268 E C -0.482 176.195 176.600 0.127 0.000 1.001 268 E CA -0.738 55.681 56.400 0.032 0.000 0.870 268 E CB 2.129 31.826 29.700 -0.005 0.000 1.175 268 E HN 0.110 nan 8.360 nan 0.000 0.407 269 V N 2.404 122.350 119.914 0.052 0.000 2.637 269 V HA 0.043 4.166 4.120 0.004 0.000 0.296 269 V C 0.170 176.206 176.094 -0.097 0.000 1.046 269 V CA 0.309 62.583 62.300 -0.043 0.000 1.066 269 V CB 0.503 32.279 31.823 -0.079 0.000 0.968 269 V HN 0.551 nan 8.190 nan 0.000 0.483 270 K N 2.674 122.947 120.400 -0.211 0.000 2.185 270 K HA 0.768 5.091 4.320 0.004 0.000 0.240 270 K C -0.109 176.417 176.600 -0.124 0.000 0.983 270 K CA -0.624 55.555 56.287 -0.179 0.000 0.873 270 K CB 1.565 33.906 32.500 -0.265 0.000 1.118 270 K HN 0.770 nan 8.250 nan 0.000 0.441 271 A N 1.741 124.540 122.820 -0.035 0.000 2.462 271 A HA 0.144 4.467 4.320 0.004 0.000 0.243 271 A C -0.201 177.441 177.584 0.096 0.000 1.076 271 A CA -0.088 51.952 52.037 0.004 0.000 0.773 271 A CB 0.104 19.111 19.000 0.011 0.000 1.010 271 A HN 0.652 nan 8.150 nan 0.000 0.493 272 R N 1.990 122.508 120.500 0.031 0.000 2.490 272 R HA 0.414 4.757 4.340 0.004 0.000 0.278 272 R C -1.903 174.426 176.300 0.048 0.000 1.069 272 R CA -1.182 54.928 56.100 0.016 0.000 1.080 272 R CB 0.136 30.392 30.300 -0.073 0.000 1.030 272 R HN 0.701 nan 8.270 nan 0.000 0.491 273 P HA 0.210 nan 4.420 nan 0.000 0.293 273 P C -0.854 176.494 177.300 0.081 0.000 1.304 273 P CA -0.578 62.573 63.100 0.084 0.000 0.767 273 P CB 0.507 32.276 31.700 0.116 0.000 1.247 274 A N 0.490 123.357 122.820 0.078 0.000 2.406 274 A HA 0.204 4.527 4.320 0.004 0.000 0.243 274 A C 0.567 178.204 177.584 0.087 0.000 1.082 274 A CA -0.340 51.740 52.037 0.072 0.000 0.786 274 A CB -0.217 18.821 19.000 0.063 0.000 1.029 274 A HN 0.456 nan 8.150 nan 0.000 0.495 275 R N 0.219 120.768 120.500 0.083 0.000 2.543 275 R HA 0.232 4.575 4.340 0.004 0.000 0.277 275 R C 0.023 176.393 176.300 0.117 0.000 1.074 275 R CA -0.124 56.033 56.100 0.095 0.000 1.076 275 R CB 0.541 30.891 30.300 0.083 0.000 0.993 275 R HN 0.721 nan 8.270 nan 0.000 0.459 276 I N 1.978 122.635 120.570 0.145 0.000 2.575 276 I HA 0.005 4.177 4.170 0.004 0.000 0.285 276 I C 0.659 176.904 176.117 0.214 0.000 1.085 276 I CA 0.212 61.617 61.300 0.174 0.000 1.403 276 I CB 1.006 39.134 38.000 0.214 0.000 1.409 276 I HN 0.731 nan 8.210 nan 0.000 0.557 277 T N 1.768 116.405 114.554 0.139 0.000 2.912 277 T HA 0.218 4.570 4.350 0.004 0.000 0.280 277 T C 0.876 175.477 174.700 -0.164 0.000 0.989 277 T CA -0.510 61.636 62.100 0.077 0.000 0.995 277 T CB 1.501 70.387 68.868 0.029 0.000 1.077 277 T HN 0.770 nan 8.240 nan 0.000 0.531 278 E N 0.476 120.387 120.200 -0.481 0.000 2.085 278 E HA -0.171 4.181 4.350 0.004 0.000 0.194 278 E C 2.090 178.410 176.600 -0.467 0.000 0.994 278 E CA 1.580 57.293 56.400 -1.145 0.000 0.801 278 E CB -0.328 28.756 29.700 -1.027 0.000 0.743 278 E HN 0.669 nan 8.360 nan 0.000 0.453 279 S N 0.664 116.233 115.700 -0.219 0.000 2.359 279 S HA -0.192 4.281 4.470 0.004 0.000 0.224 279 S C 1.736 176.349 174.600 0.022 0.000 1.035 279 S CA 1.556 59.712 58.200 -0.074 0.000 1.018 279 S CB -0.285 62.888 63.200 -0.046 0.000 0.876 279 S HN 0.366 nan 8.310 nan 0.000 0.448 280 E N 0.188 120.408 120.200 0.034 0.000 2.106 280 E HA -0.112 4.240 4.350 0.004 0.000 0.192 280 E C 1.820 178.510 176.600 0.149 0.000 0.984 280 E CA 0.948 57.419 56.400 0.118 0.000 0.806 280 E CB -0.254 29.509 29.700 0.106 0.000 0.750 280 E HN 0.556 nan 8.360 nan 0.000 0.458 281 F N 1.849 121.771 119.950 -0.046 0.000 2.069 281 F HA -0.204 4.326 4.527 0.004 0.000 0.298 281 F C 1.939 177.750 175.800 0.019 0.000 1.113 281 F CA 1.404 59.397 58.000 -0.012 0.000 1.214 281 F CB -0.203 38.732 39.000 -0.110 0.000 0.978 281 F HN -0.107 nan 8.300 nan 0.000 0.474 282 L N -0.540 120.676 121.223 -0.013 0.000 2.046 282 L HA -0.266 4.077 4.340 0.004 0.000 0.208 282 L C 2.579 179.413 176.870 -0.060 0.000 1.077 282 L CA 1.656 56.463 54.840 -0.054 0.000 0.747 282 L CB -1.099 40.982 42.059 0.037 0.000 0.896 282 L HN 0.524 nan 8.230 nan 0.000 0.432 283 W N 1.332 122.571 121.300 -0.102 0.000 2.354 283 W HA -0.236 4.426 4.660 0.005 0.000 0.315 283 W C 2.321 178.780 176.519 -0.100 0.000 1.206 283 W CA 1.749 59.045 57.345 -0.082 0.000 1.290 283 W CB -0.232 29.195 29.460 -0.056 0.000 1.152 283 W HN 0.268 nan 8.180 nan 0.000 0.489 284 Q N -1.011 118.707 119.800 -0.138 0.000 2.079 284 Q HA -0.287 4.055 4.340 0.004 0.000 0.200 284 Q C 2.153 177.973 176.000 -0.299 0.000 0.974 284 Q CA 2.080 57.764 55.803 -0.197 0.000 0.840 284 Q CB -0.676 28.063 28.738 0.001 0.000 0.898 284 Q HN 0.398 nan 8.270 nan 0.000 0.430 285 H N 1.161 119.952 119.070 -0.465 0.000 2.319 285 H HA -0.049 4.510 4.556 0.005 0.000 0.299 285 H C 1.490 176.599 175.328 -0.366 0.000 1.092 285 H CA 1.655 57.423 56.048 -0.466 0.000 1.302 285 H CB 0.028 29.355 29.762 -0.725 0.000 1.373 285 H HN 0.155 nan 8.280 nan 0.000 0.497 286 N N 0.336 118.783 118.700 -0.421 0.000 2.571 286 N HA -0.099 4.644 4.740 0.004 0.000 0.189 286 N C 1.071 176.275 175.510 -0.510 0.000 1.154 286 N CA 0.365 53.155 53.050 -0.434 0.000 0.907 286 N CB 0.113 38.424 38.487 -0.293 0.000 0.977 286 N HN 0.557 nan 8.380 nan 0.000 0.449 287 Q N 0.284 119.742 119.800 -0.569 0.000 2.432 287 Q HA -0.009 4.333 4.340 0.004 0.000 0.205 287 Q C -0.147 175.635 176.000 -0.362 0.000 0.945 287 Q CA 0.493 55.989 55.803 -0.512 0.000 0.924 287 Q CB 0.131 28.571 28.738 -0.498 0.000 1.016 287 Q HN 0.219 nan 8.270 nan 0.000 0.503 288 D N 0.501 120.658 120.400 -0.404 0.000 2.467 288 D HA 0.139 4.782 4.640 0.004 0.000 0.220 288 D C -1.916 174.102 176.300 -0.469 0.000 1.103 288 D CA -2.155 51.612 54.000 -0.388 0.000 0.886 288 D CB 1.595 42.168 40.800 -0.378 0.000 1.025 288 D HN -0.111 nan 8.370 nan 0.000 0.514 289 P HA -0.182 nan 4.420 nan 0.000 0.216 289 P C 1.664 178.522 177.300 -0.735 0.000 1.153 289 P CA 0.871 63.731 63.100 -0.401 0.000 0.858 289 P CB 0.126 31.715 31.700 -0.185 0.000 0.789 290 M N -0.256 118.554 119.600 -1.317 0.000 2.086 290 M HA -0.117 4.365 4.480 0.004 0.000 0.261 290 M C 1.932 177.625 176.300 -1.013 0.000 1.067 290 M CA 2.363 56.517 55.300 -1.911 0.000 1.116 290 M CB -1.264 30.310 32.600 -1.710 0.000 1.348 290 M HN -0.098 nan 8.290 nan 0.000 0.407 291 A N -0.218 122.199 122.820 -0.673 0.000 1.933 291 A HA -0.095 4.227 4.320 0.004 0.000 0.218 291 A C 2.226 179.554 177.584 -0.427 0.000 1.175 291 A CA 1.890 53.654 52.037 -0.455 0.000 0.628 291 A CB -1.120 17.658 19.000 -0.371 0.000 0.814 291 A HN 0.411 nan 8.150 nan 0.000 0.444 292 V N 0.623 120.241 119.914 -0.493 0.000 2.255 292 V HA -0.272 3.851 4.120 0.004 0.000 0.247 292 V C 2.257 178.246 176.094 -0.176 0.000 1.051 292 V CA 2.431 64.565 62.300 -0.276 0.000 1.018 292 V CB -0.842 30.821 31.823 -0.267 0.000 0.641 292 V HN 0.510 nan 8.190 nan 0.000 0.445 293 D N -0.147 120.111 120.400 -0.238 0.000 2.078 293 D HA -0.125 4.517 4.640 0.004 0.000 0.193 293 D C 2.292 178.468 176.300 -0.207 0.000 0.990 293 D CA 1.077 54.995 54.000 -0.138 0.000 0.827 293 D CB -0.326 40.483 40.800 0.015 0.000 0.975 293 D HN 0.238 nan 8.370 nan 0.000 0.451 294 K N 0.356 120.491 120.400 -0.443 0.000 2.097 294 K HA -0.097 4.225 4.320 0.004 0.000 0.206 294 K C 2.117 178.415 176.600 -0.503 0.000 1.049 294 K CA 0.248 56.130 56.287 -0.675 0.000 0.933 294 K CB -0.653 30.959 32.500 -1.480 0.000 0.717 294 K HN 0.158 nan 8.250 nan 0.000 0.442 295 L N 1.049 122.101 121.223 -0.286 0.000 2.017 295 L HA -0.077 4.266 4.340 0.004 0.000 0.208 295 L C 2.191 179.087 176.870 0.044 0.000 1.073 295 L CA 2.063 56.950 54.840 0.078 0.000 0.745 295 L CB -0.909 41.289 42.059 0.232 0.000 0.894 295 L HN 0.130 nan 8.230 nan 0.000 0.432 296 A N -0.855 121.992 122.820 0.046 0.000 1.902 296 A HA -0.261 4.061 4.320 0.004 0.000 0.217 296 A C 2.342 179.941 177.584 0.025 0.000 1.181 296 A CA 1.786 53.873 52.037 0.084 0.000 0.623 296 A CB -0.772 18.271 19.000 0.073 0.000 0.818 296 A HN 0.645 nan 8.150 nan 0.000 0.443 297 E N -0.501 119.678 120.200 -0.036 0.000 2.077 297 E HA -0.117 4.235 4.350 0.004 0.000 0.193 297 E C 2.082 178.625 176.600 -0.096 0.000 0.989 297 E CA 1.046 57.413 56.400 -0.055 0.000 0.800 297 E CB -0.442 29.215 29.700 -0.072 0.000 0.746 297 E HN 0.500 nan 8.360 nan 0.000 0.452 298 G N 1.289 110.010 108.800 -0.133 0.000 2.440 298 G HA2 -0.240 3.723 3.960 0.004 0.000 0.218 298 G HA3 -0.240 3.723 3.960 0.004 0.000 0.218 298 G C 1.596 176.315 174.900 -0.302 0.000 1.154 298 G CA 0.875 45.811 45.100 -0.273 0.000 0.767 298 G HN 0.259 nan 8.290 nan 0.000 0.552 299 I N -0.080 120.433 120.570 -0.095 0.000 2.252 299 I HA -0.117 4.056 4.170 0.004 0.000 0.245 299 I C 3.048 179.192 176.117 0.045 0.000 1.102 299 I CA 0.743 62.048 61.300 0.009 0.000 1.385 299 I CB -0.192 37.820 38.000 0.019 0.000 1.064 299 I HN 0.090 nan 8.210 nan 0.000 0.414 300 R N 0.975 121.491 120.500 0.026 0.000 2.073 300 R HA -0.174 4.169 4.340 0.004 0.000 0.234 300 R C 2.325 178.648 176.300 0.038 0.000 1.134 300 R CA 1.435 57.561 56.100 0.044 0.000 0.952 300 R CB -0.283 30.035 30.300 0.029 0.000 0.850 300 R HN 0.359 nan 8.270 nan 0.000 0.433 301 K N -0.248 120.139 120.400 -0.022 0.000 2.057 301 K HA -0.119 4.204 4.320 0.004 0.000 0.207 301 K C 1.966 178.642 176.600 0.127 0.000 1.049 301 K CA 1.286 57.571 56.287 -0.005 0.000 0.931 301 K CB -0.180 32.258 32.500 -0.103 0.000 0.714 301 K HN 0.050 nan 8.250 nan 0.000 0.440 302 F N 1.036 121.016 119.950 0.051 0.000 2.216 302 F HA -0.084 4.446 4.527 0.005 0.000 0.300 302 F C 2.441 178.264 175.800 0.038 0.000 1.085 302 F CA 0.602 58.630 58.000 0.047 0.000 1.326 302 F CB -1.000 38.024 39.000 0.040 0.000 1.027 302 F HN 0.025 nan 8.300 nan 0.000 0.497 303 A N 0.146 123.101 122.820 0.224 0.000 1.930 303 A HA -0.105 4.218 4.320 0.004 0.000 0.217 303 A C 2.341 179.992 177.584 0.112 0.000 1.175 303 A CA 1.253 53.374 52.037 0.139 0.000 0.627 303 A CB -0.940 18.127 19.000 0.112 0.000 0.815 303 A HN 0.327 nan 8.150 nan 0.000 0.443 304 I N -0.080 120.555 120.570 0.109 0.000 2.226 304 I HA -0.225 3.948 4.170 0.004 0.000 0.245 304 I C 1.694 177.866 176.117 0.091 0.000 1.100 304 I CA 1.433 62.785 61.300 0.086 0.000 1.374 304 I CB -0.401 37.643 38.000 0.073 0.000 1.057 304 I HN 0.234 nan 8.210 nan 0.000 0.413 305 D N 0.173 120.648 120.400 0.124 0.000 2.178 305 D HA -0.212 4.430 4.640 0.004 0.000 0.202 305 D C 2.063 178.412 176.300 0.082 0.000 0.974 305 D CA 0.998 55.066 54.000 0.113 0.000 0.841 305 D CB -0.165 40.731 40.800 0.160 0.000 0.953 305 D HN 0.267 nan 8.370 nan 0.000 0.478 306 Q N 1.064 120.914 119.800 0.082 0.000 2.050 306 Q HA -0.137 4.206 4.340 0.004 0.000 0.202 306 Q C 1.763 177.792 176.000 0.048 0.000 0.980 306 Q CA 1.474 57.309 55.803 0.053 0.000 0.840 306 Q CB -0.065 28.705 28.738 0.053 0.000 0.898 306 Q HN 0.288 nan 8.270 nan 0.000 0.424 307 E N -0.239 119.994 120.200 0.054 0.000 2.110 307 E HA -0.169 4.184 4.350 0.004 0.000 0.193 307 E C 1.930 178.555 176.600 0.042 0.000 0.988 307 E CA 1.155 57.583 56.400 0.046 0.000 0.804 307 E CB 0.007 29.735 29.700 0.047 0.000 0.745 307 E HN 0.284 nan 8.360 nan 0.000 0.458 308 K N 0.565 120.993 120.400 0.047 0.000 2.097 308 K HA -0.115 4.208 4.320 0.004 0.000 0.206 308 K C 2.253 178.877 176.600 0.039 0.000 1.049 308 K CA 0.720 57.033 56.287 0.042 0.000 0.933 308 K CB -0.115 32.413 32.500 0.048 0.000 0.717 308 K HN 0.155 nan 8.250 nan 0.000 0.442 309 L N 1.437 122.683 121.223 0.040 0.000 2.056 309 L HA -0.189 4.153 4.340 0.004 0.000 0.207 309 L C 2.022 178.911 176.870 0.031 0.000 1.078 309 L CA 1.501 56.362 54.840 0.035 0.000 0.749 309 L CB -0.071 42.007 42.059 0.032 0.000 0.901 309 L HN 0.208 nan 8.230 nan 0.000 0.433 310 E N -0.443 119.776 120.200 0.031 0.000 2.110 310 E HA -0.235 4.118 4.350 0.004 0.000 0.193 310 E C 2.073 178.690 176.600 0.028 0.000 0.988 310 E CA 0.707 57.124 56.400 0.029 0.000 0.804 310 E CB 0.022 29.740 29.700 0.029 0.000 0.745 310 E HN 0.269 nan 8.360 nan 0.000 0.458 311 K N 0.934 121.351 120.400 0.029 0.000 2.009 311 K HA -0.139 4.184 4.320 0.004 0.000 0.210 311 K C 2.106 178.721 176.600 0.025 0.000 1.049 311 K CA 1.141 57.444 56.287 0.026 0.000 0.929 311 K CB -0.385 32.132 32.500 0.027 0.000 0.714 311 K HN 0.175 nan 8.250 nan 0.000 0.440 312 M N 0.419 120.036 119.600 0.028 0.000 2.080 312 M HA -0.199 4.284 4.480 0.004 0.000 0.260 312 M C 1.763 178.079 176.300 0.027 0.000 1.068 312 M CA 1.496 56.812 55.300 0.028 0.000 1.109 312 M CB -0.011 32.608 32.600 0.031 0.000 1.342 312 M HN -0.013 nan 8.290 nan 0.000 0.405 313 I N 0.282 120.869 120.570 0.028 0.000 2.315 313 I HA -0.150 4.023 4.170 0.004 0.000 0.248 313 I C 2.622 178.754 176.117 0.026 0.000 1.117 313 I CA 1.534 62.851 61.300 0.029 0.000 1.404 313 I CB -2.249 35.769 38.000 0.031 0.000 1.071 313 I HN 0.430 nan 8.210 nan 0.000 0.419 314 G N 1.028 109.842 108.800 0.024 0.000 2.440 314 G HA2 -0.236 3.726 3.960 0.004 0.000 0.218 314 G HA3 -0.236 3.726 3.960 0.004 0.000 0.218 314 G C 1.148 176.059 174.900 0.018 0.000 1.154 314 G CA 0.714 45.826 45.100 0.020 0.000 0.767 314 G HN 0.353 nan 8.290 nan 0.000 0.552 315 D N 0.144 120.555 120.400 0.019 0.000 2.378 315 D HA 0.030 4.673 4.640 0.004 0.000 0.227 315 D C 2.093 178.403 176.300 0.017 0.000 1.012 315 D CA 0.316 54.326 54.000 0.017 0.000 0.905 315 D CB 0.221 41.031 40.800 0.018 0.000 0.895 315 D HN 0.350 nan 8.370 nan 0.000 0.532 316 L N -0.292 120.943 121.223 0.019 0.000 2.664 316 L HA 0.204 4.547 4.340 0.004 0.000 0.233 316 L C 0.991 177.872 176.870 0.018 0.000 1.113 316 L CA 0.028 54.880 54.840 0.020 0.000 0.896 316 L CB 0.390 42.464 42.059 0.024 0.000 1.163 316 L HN -0.119 nan 8.230 nan 0.000 0.497 317 L N 0.000 121.233 121.223 0.016 0.000 2.949 317 L HA 0.000 4.343 4.340 0.004 0.000 0.249 317 L CA 0.000 54.847 54.840 0.012 0.000 0.813 317 L CB 0.000 42.066 42.059 0.012 0.000 0.961 317 L HN 0.000 nan 8.230 nan 0.000 0.502