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 1i2o_1_A DATA FIRST_RESID 2 DATA SEQUENCE TDKLTSLRQY TTVVADTGDI AAMKLYQPQD ATTNPSLILN AAQIPEYRKL DATA SEQUENCE IDDAVAWAKQ QSNDRAQQIV DATDKLAVNI GLEILKLVPG RISTAVDARL DATA SEQUENCE SYDTEASIAK AKRLIKLYND AGISNDRILI KLASTWQGIR AAEQLEKEGI DATA SEQUENCE NCNLTLLFSF 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 0.000 174.699 174.700 -0.002 0.000 1.109 2 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 2 T CB 0.000 68.861 68.868 -0.011 0.000 0.612 3 D N 0.274 120.673 120.400 -0.001 0.000 2.348 3 D HA 0.378 5.021 4.640 0.004 0.000 0.249 3 D C 0.758 177.055 176.300 -0.005 0.000 1.110 3 D CA -0.663 53.337 54.000 0.001 0.000 0.967 3 D CB 1.688 42.493 40.800 0.008 0.000 1.139 3 D HN 0.464 nan 8.370 nan 0.000 0.466 4 K N 0.047 120.442 120.400 -0.007 0.000 2.063 4 K HA -0.058 4.264 4.320 0.004 0.000 0.208 4 K C 1.896 178.482 176.600 -0.022 0.000 1.048 4 K CA 0.706 56.985 56.287 -0.013 0.000 0.928 4 K CB -0.461 32.025 32.500 -0.023 0.000 0.713 4 K HN 0.422 nan 8.250 nan 0.000 0.442 5 L N 0.371 121.579 121.223 -0.025 0.000 1.989 5 L HA -0.274 4.069 4.340 0.004 0.000 0.211 5 L C 1.851 178.707 176.870 -0.024 0.000 1.071 5 L CA 1.895 56.716 54.840 -0.030 0.000 0.749 5 L CB -0.590 41.462 42.059 -0.012 0.000 0.890 5 L HN 0.307 nan 8.230 nan 0.000 0.431 6 T N -1.306 113.239 114.554 -0.016 0.000 2.720 6 T HA -0.221 4.131 4.350 0.004 0.000 0.268 6 T C 2.050 176.713 174.700 -0.061 0.000 1.037 6 T CA 1.748 63.831 62.100 -0.028 0.000 1.144 6 T CB -0.203 68.653 68.868 -0.020 0.000 0.864 6 T HN 0.361 nan 8.240 nan 0.000 0.444 7 S N 0.581 116.248 115.700 -0.055 0.000 2.383 7 S HA -0.049 4.423 4.470 0.004 0.000 0.227 7 S C 1.976 176.501 174.600 -0.125 0.000 1.026 7 S CA 0.741 58.890 58.200 -0.086 0.000 0.981 7 S CB -0.436 62.753 63.200 -0.018 0.000 0.818 7 S HN 0.331 nan 8.310 nan 0.000 0.472 8 L N 2.252 123.451 121.223 -0.041 0.000 2.083 8 L HA 0.043 4.385 4.340 0.004 0.000 0.209 8 L C 2.268 179.108 176.870 -0.049 0.000 1.083 8 L CA 1.726 56.572 54.840 0.010 0.000 0.752 8 L CB -0.616 41.439 42.059 -0.007 0.000 0.899 8 L HN 0.233 nan 8.230 nan 0.000 0.433 9 R N -0.793 119.659 120.500 -0.080 0.000 2.303 9 R HA -0.167 4.176 4.340 0.004 0.000 0.225 9 R C 2.032 178.251 176.300 -0.135 0.000 1.114 9 R CA 1.251 57.306 56.100 -0.075 0.000 1.007 9 R CB -0.315 29.953 30.300 -0.054 0.000 0.861 9 R HN 0.636 nan 8.270 nan 0.000 0.471 10 Q N -0.895 118.724 119.800 -0.302 0.000 2.172 10 Q HA -0.124 4.219 4.340 0.004 0.000 0.200 10 Q C 0.805 176.594 176.000 -0.351 0.000 0.964 10 Q CA 1.259 56.805 55.803 -0.428 0.000 0.855 10 Q CB 0.169 28.443 28.738 -0.772 0.000 0.918 10 Q HN 0.483 nan 8.270 nan 0.000 0.444 11 Y N -0.807 119.490 120.300 -0.005 0.000 2.535 11 Y HA 0.268 4.821 4.550 0.004 0.000 0.266 11 Y C 0.613 176.514 175.900 0.001 0.000 1.088 11 Y CA 0.067 58.165 58.100 -0.002 0.000 1.285 11 Y CB 0.776 39.226 38.460 -0.018 0.000 1.166 11 Y HN -0.213 nan 8.280 nan 0.000 0.525 12 T N 0.092 114.724 114.554 0.129 0.000 2.912 12 T HA 0.326 4.679 4.350 0.004 0.000 0.299 12 T C -0.398 174.327 174.700 0.042 0.000 1.052 12 T CA -0.759 61.389 62.100 0.080 0.000 0.996 12 T CB 1.886 70.790 68.868 0.060 0.000 1.070 12 T HN -0.202 nan 8.240 nan 0.000 0.465 13 T N 2.691 117.274 114.554 0.047 0.000 2.779 13 T HA 0.313 4.666 4.350 0.004 0.000 0.296 13 T C 0.389 175.108 174.700 0.031 0.000 0.938 13 T CA -0.308 61.815 62.100 0.039 0.000 1.119 13 T CB 0.278 69.177 68.868 0.052 0.000 0.891 13 T HN 0.321 nan 8.240 nan 0.000 0.526 14 V N 5.187 125.112 119.914 0.019 0.000 2.498 14 V HA 0.329 4.452 4.120 0.004 0.000 0.279 14 V C 0.230 176.339 176.094 0.025 0.000 1.048 14 V CA -0.374 61.932 62.300 0.010 0.000 0.967 14 V CB 1.295 33.117 31.823 -0.002 0.000 0.988 14 V HN 0.639 nan 8.190 nan 0.000 0.473 15 V N 3.851 123.780 119.914 0.026 0.000 2.656 15 V HA 0.746 4.869 4.120 0.004 0.000 0.307 15 V C 0.202 176.315 176.094 0.032 0.000 1.051 15 V CA -0.736 61.586 62.300 0.037 0.000 0.893 15 V CB 2.005 33.856 31.823 0.046 0.000 0.999 15 V HN 0.963 nan 8.190 nan 0.000 0.426 16 A N 2.113 124.959 122.820 0.042 0.000 2.274 16 A HA 0.589 4.911 4.320 0.004 0.000 0.309 16 A C -0.315 177.296 177.584 0.045 0.000 1.226 16 A CA -0.278 51.786 52.037 0.045 0.000 0.853 16 A CB 0.417 19.466 19.000 0.082 0.000 1.146 16 A HN 0.798 nan 8.150 nan 0.000 0.518 17 D N 1.897 122.320 120.400 0.038 0.000 2.524 17 D HA 0.475 5.118 4.640 0.004 0.000 0.222 17 D C -0.141 176.186 176.300 0.045 0.000 1.142 17 D CA 0.745 54.767 54.000 0.037 0.000 0.973 17 D CB 0.158 40.974 40.800 0.027 0.000 1.025 17 D HN 0.553 nan 8.370 nan 0.000 0.519 18 T N -0.117 114.469 114.554 0.054 0.000 2.770 18 T HA 0.491 4.844 4.350 0.004 0.000 0.323 18 T C 0.446 175.191 174.700 0.074 0.000 1.683 18 T CA -0.300 61.836 62.100 0.061 0.000 1.024 18 T CB 0.688 69.595 68.868 0.064 0.000 1.557 18 T HN 0.046 nan 8.240 nan 0.000 0.494 19 G N 0.883 109.734 108.800 0.085 0.000 3.277 19 G HA2 0.234 4.197 3.960 0.004 0.000 0.243 19 G HA3 0.234 4.197 3.960 0.004 0.000 0.243 19 G C -0.057 174.959 174.900 0.193 0.000 1.107 19 G CA -0.066 45.115 45.100 0.135 0.000 0.771 19 G HN 0.646 nan 8.290 nan 0.000 0.544 20 D N 1.408 121.869 120.400 0.102 0.000 2.347 20 D HA 0.122 4.764 4.640 0.004 0.000 0.235 20 D C 2.071 178.437 176.300 0.111 0.000 1.149 20 D CA -0.776 53.256 54.000 0.052 0.000 0.850 20 D CB 0.697 41.481 40.800 -0.027 0.000 1.061 20 D HN 0.253 nan 8.370 nan 0.000 0.487 21 I N 1.617 122.300 120.570 0.188 0.000 2.530 21 I HA -0.158 4.015 4.170 0.004 0.000 0.257 21 I C 1.774 177.935 176.117 0.073 0.000 1.179 21 I CA 0.873 62.255 61.300 0.138 0.000 1.440 21 I CB -0.245 37.852 38.000 0.162 0.000 1.087 21 I HN 0.267 nan 8.210 nan 0.000 0.440 22 A N 1.707 124.556 122.820 0.047 0.000 1.940 22 A HA -0.039 4.283 4.320 0.004 0.000 0.219 22 A C 2.581 180.160 177.584 -0.008 0.000 1.176 22 A CA 1.912 53.954 52.037 0.007 0.000 0.631 22 A CB -0.865 18.130 19.000 -0.009 0.000 0.814 22 A HN 0.609 nan 8.150 nan 0.000 0.446 23 A N -1.006 121.842 122.820 0.046 0.000 1.969 23 A HA -0.036 4.287 4.320 0.004 0.000 0.218 23 A C 2.086 179.728 177.584 0.097 0.000 1.169 23 A CA 1.717 53.821 52.037 0.112 0.000 0.635 23 A CB -0.421 18.703 19.000 0.207 0.000 0.810 23 A HN 0.429 nan 8.150 nan 0.000 0.445 24 M N 0.154 119.797 119.600 0.071 0.000 2.117 24 M HA -0.106 4.376 4.480 0.004 0.000 0.262 24 M C 1.784 178.090 176.300 0.010 0.000 1.065 24 M CA 1.543 56.879 55.300 0.059 0.000 1.114 24 M CB -1.285 31.347 32.600 0.053 0.000 1.361 24 M HN 0.398 nan 8.290 nan 0.000 0.408 25 K N 0.120 120.504 120.400 -0.027 0.000 2.103 25 K HA 0.001 4.324 4.320 0.004 0.000 0.204 25 K C 2.129 178.651 176.600 -0.130 0.000 1.052 25 K CA 0.868 57.120 56.287 -0.058 0.000 0.945 25 K CB -0.161 32.309 32.500 -0.049 0.000 0.722 25 K HN 0.274 nan 8.250 nan 0.000 0.443 26 L N -0.547 120.523 121.223 -0.256 0.000 2.072 26 L HA -0.127 4.216 4.340 0.004 0.000 0.205 26 L C 1.543 178.071 176.870 -0.571 0.000 1.079 26 L CA 1.222 55.750 54.840 -0.521 0.000 0.752 26 L CB -0.138 41.371 42.059 -0.917 0.000 0.906 26 L HN 0.175 nan 8.230 nan 0.000 0.436 27 Y N -1.187 119.114 120.300 0.003 0.000 2.467 27 Y HA 0.176 4.729 4.550 0.005 0.000 0.250 27 Y C 0.579 176.478 175.900 -0.000 0.000 1.155 27 Y CA -0.976 57.123 58.100 -0.000 0.000 1.249 27 Y CB -0.261 38.199 38.460 0.000 0.000 1.146 27 Y HN 0.104 nan 8.280 nan 0.000 0.524 28 Q N 1.109 120.962 119.800 0.087 0.000 2.431 28 Q HA -0.186 4.156 4.340 0.004 0.000 0.344 28 Q C -2.381 173.661 176.000 0.071 0.000 1.384 28 Q CA -0.093 55.745 55.803 0.058 0.000 0.984 28 Q CB -1.295 27.462 28.738 0.032 0.000 1.204 28 Q HN 0.335 nan 8.270 nan 0.000 0.392 29 P HA -0.095 nan 4.420 nan 0.000 0.274 29 P C 0.161 177.488 177.300 0.045 0.000 1.256 29 P CA -0.053 63.087 63.100 0.066 0.000 0.795 29 P CB 0.872 32.616 31.700 0.073 0.000 1.038 30 Q N -0.097 119.726 119.800 0.038 0.000 2.062 30 Q HA -0.035 4.307 4.340 0.004 0.000 0.196 30 Q C -0.052 175.966 176.000 0.029 0.000 0.967 30 Q CA 1.149 56.971 55.803 0.032 0.000 0.832 30 Q CB 0.243 29.002 28.738 0.035 0.000 0.899 30 Q HN 0.468 nan 8.270 nan 0.000 0.442 31 D N -1.290 119.130 120.400 0.033 0.000 2.497 31 D HA 0.625 5.267 4.640 0.004 0.000 0.243 31 D C -1.383 174.936 176.300 0.031 0.000 1.039 31 D CA -0.392 53.624 54.000 0.026 0.000 1.052 31 D CB 1.803 42.622 40.800 0.032 0.000 1.344 31 D HN 0.239 nan 8.370 nan 0.000 0.553 32 A N -0.023 122.811 122.820 0.023 0.000 2.449 32 A HA 0.706 5.028 4.320 0.004 0.000 0.302 32 A C -0.606 176.993 177.584 0.024 0.000 1.048 32 A CA -0.638 51.418 52.037 0.032 0.000 0.708 32 A CB 1.577 20.600 19.000 0.038 0.000 1.274 32 A HN 0.491 nan 8.150 nan 0.000 0.410 33 T N -0.727 113.845 114.554 0.029 0.000 2.863 33 T HA 0.841 5.194 4.350 0.004 0.000 0.285 33 T C -0.098 174.616 174.700 0.024 0.000 1.009 33 T CA -0.032 62.081 62.100 0.022 0.000 0.989 33 T CB 1.519 70.401 68.868 0.024 0.000 1.004 33 T HN 1.573 nan 8.240 nan 0.000 0.455 34 T N -0.282 114.279 114.554 0.011 0.000 2.887 34 T HA 0.842 5.194 4.350 0.004 0.000 0.292 34 T C -1.010 173.662 174.700 -0.046 0.000 1.087 34 T CA -0.917 61.185 62.100 0.004 0.000 1.009 34 T CB 1.786 70.662 68.868 0.014 0.000 1.203 34 T HN 1.046 nan 8.240 nan 0.000 0.518 35 N N -1.318 117.328 118.700 -0.091 0.000 2.934 35 N HA 0.510 5.253 4.740 0.004 0.000 0.253 35 N C -2.820 172.536 175.510 -0.257 0.000 1.466 35 N CA -1.850 51.034 53.050 -0.276 0.000 0.858 35 N CB 0.581 38.828 38.487 -0.400 0.000 1.459 35 N HN 0.256 nan 8.380 nan 0.000 0.532 36 P HA -0.129 nan 4.420 nan 0.000 0.216 36 P C 0.723 178.012 177.300 -0.018 0.000 1.150 36 P CA 1.767 64.760 63.100 -0.178 0.000 0.843 36 P CB 0.133 31.723 31.700 -0.183 0.000 0.787 37 S N -0.894 114.843 115.700 0.062 0.000 2.368 37 S HA -0.049 4.423 4.470 0.004 0.000 0.224 37 S C 1.812 176.470 174.600 0.098 0.000 1.029 37 S CA 0.990 59.286 58.200 0.159 0.000 0.988 37 S CB -0.981 62.400 63.200 0.301 0.000 0.838 37 S HN 0.133 nan 8.310 nan 0.000 0.462 38 L N 0.948 122.214 121.223 0.071 0.000 2.217 38 L HA -0.011 4.332 4.340 0.004 0.000 0.211 38 L C 2.008 178.911 176.870 0.055 0.000 1.107 38 L CA 0.538 55.414 54.840 0.061 0.000 0.783 38 L CB -0.451 41.641 42.059 0.054 0.000 0.919 38 L HN 0.287 nan 8.230 nan 0.000 0.442 39 I N -0.290 120.302 120.570 0.038 0.000 2.353 39 I HA -0.238 3.935 4.170 0.004 0.000 0.248 39 I C 2.465 178.618 176.117 0.059 0.000 1.119 39 I CA 1.247 62.576 61.300 0.048 0.000 1.417 39 I CB -0.759 37.250 38.000 0.015 0.000 1.078 39 I HN 0.253 nan 8.210 nan 0.000 0.421 40 L N 1.619 122.873 121.223 0.052 0.000 2.017 40 L HA -0.180 4.163 4.340 0.004 0.000 0.208 40 L C 2.167 179.068 176.870 0.051 0.000 1.073 40 L CA 1.893 56.766 54.840 0.054 0.000 0.745 40 L CB -0.912 41.182 42.059 0.059 0.000 0.894 40 L HN 0.201 nan 8.230 nan 0.000 0.432 41 N N 0.358 119.087 118.700 0.049 0.000 2.084 41 N HA -0.154 4.589 4.740 0.004 0.000 0.190 41 N C 1.843 177.359 175.510 0.010 0.000 1.030 41 N CA 1.674 54.742 53.050 0.031 0.000 0.849 41 N CB -0.599 37.907 38.487 0.031 0.000 1.012 41 N HN 0.526 nan 8.380 nan 0.000 0.423 42 A N 0.998 123.837 122.820 0.031 0.000 1.972 42 A HA 0.034 4.357 4.320 0.004 0.000 0.219 42 A C 2.247 179.882 177.584 0.085 0.000 1.169 42 A CA 1.715 53.763 52.037 0.018 0.000 0.635 42 A CB -0.634 18.471 19.000 0.176 0.000 0.810 42 A HN 0.328 nan 8.150 nan 0.000 0.446 43 A N -1.149 121.740 122.820 0.115 0.000 2.172 43 A HA -0.063 4.259 4.320 0.004 0.000 0.216 43 A C 1.909 179.537 177.584 0.072 0.000 1.154 43 A CA 1.229 53.342 52.037 0.125 0.000 0.701 43 A CB -0.232 18.820 19.000 0.086 0.000 0.789 43 A HN 0.514 nan 8.150 nan 0.000 0.465 44 Q N -0.347 119.468 119.800 0.025 0.000 2.398 44 Q HA 0.183 4.526 4.340 0.004 0.000 0.204 44 Q C 0.360 176.343 176.000 -0.028 0.000 0.932 44 Q CA 0.223 56.029 55.803 0.004 0.000 0.916 44 Q CB -0.162 28.575 28.738 -0.002 0.000 1.024 44 Q HN 0.687 nan 8.270 nan 0.000 0.504 45 I N 5.117 125.630 120.570 -0.096 0.000 2.664 45 I HA -0.075 4.098 4.170 0.004 0.000 0.284 45 I C -0.997 175.082 176.117 -0.063 0.000 1.154 45 I CA -0.938 60.257 61.300 -0.174 0.000 1.402 45 I CB 0.431 38.125 38.000 -0.511 0.000 1.395 45 I HN -0.030 nan 8.210 nan 0.000 0.545 46 P HA -0.271 nan 4.420 nan 0.000 0.218 46 P C 1.102 178.437 177.300 0.057 0.000 1.154 46 P CA 1.740 64.850 63.100 0.016 0.000 0.872 46 P CB 0.010 31.712 31.700 0.004 0.000 0.790 47 E N -1.585 118.653 120.200 0.063 0.000 2.409 47 E HA -0.178 4.174 4.350 0.004 0.000 0.198 47 E C 1.243 178.013 176.600 0.283 0.000 1.024 47 E CA 0.622 57.104 56.400 0.136 0.000 0.861 47 E CB -0.770 29.007 29.700 0.128 0.000 0.788 47 E HN 0.201 nan 8.360 nan 0.000 0.521 48 Y N 0.713 121.015 120.300 0.003 0.000 2.490 48 Y HA 0.189 4.742 4.550 0.005 0.000 0.281 48 Y C 2.057 177.957 175.900 0.000 0.000 1.174 48 Y CA -0.231 57.869 58.100 0.000 0.000 1.295 48 Y CB -0.123 38.338 38.460 0.001 0.000 1.062 48 Y HN 0.050 nan 8.280 nan 0.000 0.522 49 R N 1.337 121.926 120.500 0.149 0.000 2.091 49 R HA -0.161 4.181 4.340 0.004 0.000 0.238 49 R C 1.793 178.122 176.300 0.048 0.000 1.136 49 R CA 1.746 57.894 56.100 0.081 0.000 0.959 49 R CB -0.219 30.117 30.300 0.060 0.000 0.856 49 R HN 0.189 nan 8.270 nan 0.000 0.437 50 K N -0.017 120.406 120.400 0.038 0.000 2.147 50 K HA -0.094 4.228 4.320 0.004 0.000 0.205 50 K C 1.997 178.585 176.600 -0.020 0.000 1.049 50 K CA 1.518 57.811 56.287 0.009 0.000 0.936 50 K CB -0.180 32.322 32.500 0.004 0.000 0.722 50 K HN 0.234 nan 8.250 nan 0.000 0.446 51 L N 0.623 121.817 121.223 -0.050 0.000 2.109 51 L HA -0.126 4.216 4.340 0.004 0.000 0.207 51 L C 2.299 179.135 176.870 -0.056 0.000 1.086 51 L CA 0.951 55.730 54.840 -0.102 0.000 0.760 51 L CB -0.402 41.527 42.059 -0.217 0.000 0.910 51 L HN 0.159 nan 8.230 nan 0.000 0.437 52 I N -0.134 120.429 120.570 -0.012 0.000 2.193 52 I HA -0.251 3.922 4.170 0.004 0.000 0.240 52 I C 2.124 178.251 176.117 0.017 0.000 1.084 52 I CA 1.165 62.471 61.300 0.009 0.000 1.365 52 I CB -0.412 37.608 38.000 0.033 0.000 1.064 52 I HN 0.248 nan 8.210 nan 0.000 0.410 53 D N 0.758 121.170 120.400 0.020 0.000 2.149 53 D HA -0.224 4.419 4.640 0.004 0.000 0.198 53 D C 1.765 178.084 176.300 0.032 0.000 0.990 53 D CA 1.265 55.281 54.000 0.026 0.000 0.839 53 D CB -0.407 40.407 40.800 0.023 0.000 0.948 53 D HN 0.364 nan 8.370 nan 0.000 0.460 54 D N 0.385 120.795 120.400 0.017 0.000 2.117 54 D HA -0.089 4.553 4.640 0.004 0.000 0.197 54 D C 1.988 178.323 176.300 0.058 0.000 0.987 54 D CA 1.057 55.071 54.000 0.023 0.000 0.829 54 D CB 0.246 41.033 40.800 -0.022 0.000 0.961 54 D HN 0.081 nan 8.370 nan 0.000 0.460 55 A N 0.475 123.311 122.820 0.027 0.000 1.898 55 A HA -0.114 4.209 4.320 0.004 0.000 0.216 55 A C 2.563 180.239 177.584 0.154 0.000 1.181 55 A CA 1.192 53.263 52.037 0.058 0.000 0.620 55 A CB -0.736 18.261 19.000 -0.004 0.000 0.819 55 A HN 0.180 nan 8.150 nan 0.000 0.442 56 V N -0.049 119.923 119.914 0.097 0.000 2.295 56 V HA -0.252 3.870 4.120 0.004 0.000 0.246 56 V C 3.068 179.217 176.094 0.092 0.000 1.049 56 V CA 1.968 64.320 62.300 0.086 0.000 1.024 56 V CB -1.321 30.533 31.823 0.052 0.000 0.648 56 V HN 0.616 nan 8.190 nan 0.000 0.447 57 A N -0.813 122.063 122.820 0.092 0.000 1.883 57 A HA -0.302 4.021 4.320 0.004 0.000 0.217 57 A C 1.979 179.624 177.584 0.102 0.000 1.186 57 A CA 2.136 54.219 52.037 0.077 0.000 0.624 57 A CB -1.033 18.010 19.000 0.072 0.000 0.822 57 A HN 0.734 nan 8.150 nan 0.000 0.444 58 W N 0.658 121.943 121.300 -0.026 0.000 2.335 58 W HA -0.163 4.495 4.660 -0.003 0.000 0.311 58 W C 2.454 178.957 176.519 -0.027 0.000 1.213 58 W CA 2.442 59.769 57.345 -0.029 0.000 1.274 58 W CB -0.254 29.182 29.460 -0.039 0.000 1.148 58 W HN 0.373 nan 8.180 nan 0.000 0.498 59 A N 0.590 123.501 122.820 0.152 0.000 1.883 59 A HA -0.250 4.073 4.320 0.004 0.000 0.217 59 A C 1.946 179.423 177.584 -0.178 0.000 1.186 59 A CA 2.139 54.145 52.037 -0.051 0.000 0.624 59 A CB -0.833 18.239 19.000 0.120 0.000 0.822 59 A HN 0.398 nan 8.150 nan 0.000 0.444 60 K N -0.706 119.638 120.400 -0.093 0.000 2.280 60 K HA -0.087 4.235 4.320 0.004 0.000 0.202 60 K C 1.827 178.340 176.600 -0.145 0.000 1.047 60 K CA 1.019 57.250 56.287 -0.094 0.000 0.942 60 K CB -0.020 32.453 32.500 -0.044 0.000 0.739 60 K HN 0.426 nan 8.250 nan 0.000 0.457 61 Q N -0.018 119.652 119.800 -0.217 0.000 2.424 61 Q HA -0.008 4.335 4.340 0.004 0.000 0.204 61 Q C 1.558 177.362 176.000 -0.326 0.000 0.933 61 Q CA 0.732 56.393 55.803 -0.236 0.000 0.929 61 Q CB 0.624 29.229 28.738 -0.223 0.000 1.037 61 Q HN 0.312 nan 8.270 nan 0.000 0.511 62 Q N -0.210 119.317 119.800 -0.455 0.000 2.339 62 Q HA 0.084 4.427 4.340 0.004 0.000 0.205 62 Q C 0.967 176.813 176.000 -0.258 0.000 0.925 62 Q CA 0.402 55.931 55.803 -0.457 0.000 0.898 62 Q CB 0.790 29.085 28.738 -0.738 0.000 1.013 62 Q HN 0.257 nan 8.270 nan 0.000 0.504 63 S N -0.841 114.738 115.700 -0.201 0.000 2.611 63 S HA 0.393 4.866 4.470 0.004 0.000 0.268 63 S C -0.599 173.946 174.600 -0.093 0.000 1.156 63 S CA -0.850 57.276 58.200 -0.124 0.000 0.817 63 S CB 0.640 63.780 63.200 -0.101 0.000 1.122 63 S HN 0.029 nan 8.310 nan 0.000 0.466 64 N N 0.971 119.632 118.700 -0.065 0.000 2.234 64 N HA 0.185 4.927 4.740 0.004 0.000 0.227 64 N C -1.181 174.308 175.510 -0.035 0.000 1.151 64 N CA -0.101 52.920 53.050 -0.048 0.000 0.865 64 N CB 0.414 38.876 38.487 -0.041 0.000 1.066 64 N HN 0.707 nan 8.380 nan 0.000 0.515 65 D N 1.164 121.543 120.400 -0.036 0.000 2.359 65 D HA 0.120 4.763 4.640 0.004 0.000 0.230 65 D C 1.142 177.431 176.300 -0.018 0.000 1.118 65 D CA -0.337 53.649 54.000 -0.023 0.000 0.844 65 D CB 1.562 42.349 40.800 -0.022 0.000 1.059 65 D HN -0.012 nan 8.370 nan 0.000 0.493 66 R N 3.214 123.707 120.500 -0.011 0.000 2.103 66 R HA -0.218 4.124 4.340 0.004 0.000 0.242 66 R C 1.846 178.146 176.300 0.001 0.000 1.142 66 R CA 1.977 58.074 56.100 -0.005 0.000 0.960 66 R CB -0.011 30.288 30.300 -0.002 0.000 0.858 66 R HN 0.519 nan 8.270 nan 0.000 0.439 67 A N 0.470 123.290 122.820 0.001 0.000 1.883 67 A HA -0.264 4.058 4.320 0.004 0.000 0.217 67 A C 2.084 179.673 177.584 0.008 0.000 1.186 67 A CA 1.693 53.734 52.037 0.007 0.000 0.624 67 A CB -0.686 18.317 19.000 0.006 0.000 0.822 67 A HN 0.588 nan 8.150 nan 0.000 0.444 68 Q N -0.738 119.063 119.800 0.002 0.000 2.167 68 Q HA -0.202 4.141 4.340 0.004 0.000 0.202 68 Q C 2.141 178.145 176.000 0.007 0.000 0.970 68 Q CA 1.433 57.237 55.803 0.002 0.000 0.855 68 Q CB -0.139 28.592 28.738 -0.012 0.000 0.911 68 Q HN 0.803 nan 8.270 nan 0.000 0.438 69 Q N 0.068 119.868 119.800 -0.001 0.000 2.124 69 Q HA -0.140 4.203 4.340 0.004 0.000 0.202 69 Q C 2.094 178.114 176.000 0.033 0.000 0.977 69 Q CA 1.340 57.146 55.803 0.006 0.000 0.850 69 Q CB -0.026 28.708 28.738 -0.006 0.000 0.901 69 Q HN 0.480 nan 8.270 nan 0.000 0.429 70 I N 0.045 120.631 120.570 0.028 0.000 2.252 70 I HA -0.241 3.932 4.170 0.004 0.000 0.245 70 I C 2.192 178.334 176.117 0.042 0.000 1.102 70 I CA 0.810 62.130 61.300 0.033 0.000 1.385 70 I CB -0.219 37.797 38.000 0.026 0.000 1.064 70 I HN 0.039 nan 8.210 nan 0.000 0.414 71 V N 0.667 120.605 119.914 0.040 0.000 2.307 71 V HA -0.269 3.854 4.120 0.004 0.000 0.245 71 V C 2.073 178.209 176.094 0.070 0.000 1.045 71 V CA 1.913 64.240 62.300 0.045 0.000 1.024 71 V CB -0.607 31.238 31.823 0.038 0.000 0.651 71 V HN 0.376 nan 8.190 nan 0.000 0.449 72 D N 0.405 120.866 120.400 0.102 0.000 2.117 72 D HA -0.107 4.536 4.640 0.004 0.000 0.197 72 D C 2.228 178.661 176.300 0.222 0.000 0.987 72 D CA 1.635 55.761 54.000 0.211 0.000 0.829 72 D CB -0.301 40.636 40.800 0.230 0.000 0.961 72 D HN 0.424 nan 8.370 nan 0.000 0.460 73 A N 0.256 123.169 122.820 0.154 0.000 1.902 73 A HA -0.155 4.168 4.320 0.004 0.000 0.217 73 A C 2.373 179.989 177.584 0.052 0.000 1.181 73 A CA 2.036 54.144 52.037 0.119 0.000 0.623 73 A CB -0.854 18.197 19.000 0.084 0.000 0.818 73 A HN 0.205 nan 8.150 nan 0.000 0.443 74 T N 0.141 114.718 114.554 0.040 0.000 2.777 74 T HA -0.107 4.245 4.350 0.004 0.000 0.266 74 T C 1.500 176.190 174.700 -0.017 0.000 1.040 74 T CA 1.499 63.606 62.100 0.013 0.000 1.141 74 T CB -0.369 68.509 68.868 0.018 0.000 0.868 74 T HN 0.452 nan 8.240 nan 0.000 0.444 75 D N 0.786 121.178 120.400 -0.014 0.000 2.117 75 D HA -0.037 4.606 4.640 0.004 0.000 0.198 75 D C 2.179 178.388 176.300 -0.151 0.000 0.982 75 D CA 0.992 54.955 54.000 -0.062 0.000 0.828 75 D CB -0.205 40.574 40.800 -0.035 0.000 0.967 75 D HN 0.189 nan 8.370 nan 0.000 0.464 76 K N 0.639 120.942 120.400 -0.161 0.000 2.147 76 K HA -0.086 4.236 4.320 0.004 0.000 0.205 76 K C 1.916 178.363 176.600 -0.255 0.000 1.049 76 K CA 0.397 56.489 56.287 -0.325 0.000 0.936 76 K CB -0.441 31.850 32.500 -0.348 0.000 0.722 76 K HN 0.039 nan 8.250 nan 0.000 0.446 77 L N 0.167 121.305 121.223 -0.141 0.000 2.056 77 L HA 0.022 4.364 4.340 0.004 0.000 0.207 77 L C 2.025 178.820 176.870 -0.126 0.000 1.078 77 L CA 2.099 56.871 54.840 -0.113 0.000 0.749 77 L CB -0.969 41.061 42.059 -0.048 0.000 0.901 77 L HN 0.186 nan 8.230 nan 0.000 0.433 78 A N -1.099 121.652 122.820 -0.115 0.000 1.902 78 A HA -0.142 4.180 4.320 0.004 0.000 0.217 78 A C 2.236 179.732 177.584 -0.148 0.000 1.181 78 A CA 2.050 54.030 52.037 -0.095 0.000 0.623 78 A CB -1.062 17.893 19.000 -0.075 0.000 0.818 78 A HN 0.319 nan 8.150 nan 0.000 0.443 79 V N 0.720 120.458 119.914 -0.294 0.000 2.379 79 V HA -0.206 3.917 4.120 0.004 0.000 0.245 79 V C 2.243 178.118 176.094 -0.366 0.000 1.044 79 V CA 1.959 63.936 62.300 -0.539 0.000 1.036 79 V CB -0.977 30.355 31.823 -0.818 0.000 0.664 79 V HN 0.520 nan 8.190 nan 0.000 0.453 80 N N 0.365 118.884 118.700 -0.302 0.000 2.104 80 N HA -0.091 4.652 4.740 0.004 0.000 0.190 80 N C 1.734 177.121 175.510 -0.205 0.000 1.024 80 N CA 1.506 54.409 53.050 -0.245 0.000 0.853 80 N CB -0.326 38.022 38.487 -0.232 0.000 1.008 80 N HN 0.432 nan 8.380 nan 0.000 0.424 81 I N 0.224 120.681 120.570 -0.189 0.000 2.252 81 I HA -0.148 4.024 4.170 0.004 0.000 0.245 81 I C 2.322 178.400 176.117 -0.065 0.000 1.102 81 I CA 1.133 62.327 61.300 -0.176 0.000 1.385 81 I CB -0.545 37.404 38.000 -0.085 0.000 1.064 81 I HN 0.149 nan 8.210 nan 0.000 0.414 82 G N 0.929 109.731 108.800 0.004 0.000 2.422 82 G HA2 -0.206 3.756 3.960 0.004 0.000 0.218 82 G HA3 -0.206 3.756 3.960 0.004 0.000 0.218 82 G C 1.544 176.508 174.900 0.106 0.000 1.146 82 G CA 0.367 45.538 45.100 0.118 0.000 0.769 82 G HN 0.133 nan 8.290 nan 0.000 0.547 83 L N 0.801 122.063 121.223 0.065 0.000 2.046 83 L HA -0.009 4.334 4.340 0.004 0.000 0.208 83 L C 2.761 179.622 176.870 -0.015 0.000 1.077 83 L CA 1.298 56.157 54.840 0.031 0.000 0.747 83 L CB -0.701 41.333 42.059 -0.042 0.000 0.896 83 L HN 0.167 nan 8.230 nan 0.000 0.432 84 E N -0.489 119.676 120.200 -0.058 0.000 2.077 84 E HA -0.161 4.191 4.350 0.004 0.000 0.193 84 E C 2.399 178.992 176.600 -0.013 0.000 0.989 84 E CA 1.120 57.484 56.400 -0.060 0.000 0.800 84 E CB -0.184 29.436 29.700 -0.133 0.000 0.746 84 E HN 0.477 nan 8.360 nan 0.000 0.452 85 I N 0.819 121.392 120.570 0.005 0.000 2.252 85 I HA -0.235 3.937 4.170 0.004 0.000 0.245 85 I C 2.318 178.444 176.117 0.015 0.000 1.102 85 I CA 0.705 62.021 61.300 0.027 0.000 1.385 85 I CB -0.222 37.802 38.000 0.040 0.000 1.064 85 I HN 0.034 nan 8.210 nan 0.000 0.414 86 L N 0.542 121.771 121.223 0.009 0.000 2.353 86 L HA -0.185 4.158 4.340 0.004 0.000 0.220 86 L C 2.166 179.033 176.870 -0.004 0.000 1.133 86 L CA 1.168 56.006 54.840 -0.004 0.000 0.798 86 L CB -0.491 41.563 42.059 -0.009 0.000 0.922 86 L HN 0.236 nan 8.230 nan 0.000 0.445 87 K N -0.145 120.255 120.400 -0.001 0.000 2.366 87 K HA 0.026 4.349 4.320 0.004 0.000 0.198 87 K C 1.573 178.174 176.600 0.001 0.000 1.044 87 K CA 0.663 56.949 56.287 -0.003 0.000 0.973 87 K CB 0.243 32.740 32.500 -0.005 0.000 0.767 87 K HN 0.325 nan 8.250 nan 0.000 0.475 88 L N 0.359 121.587 121.223 0.007 0.000 2.731 88 L HA 0.150 4.493 4.340 0.004 0.000 0.240 88 L C 0.166 177.043 176.870 0.012 0.000 1.120 88 L CA -0.375 54.472 54.840 0.011 0.000 0.913 88 L CB 0.957 43.027 42.059 0.019 0.000 1.213 88 L HN -0.107 nan 8.230 nan 0.000 0.515 89 V N -3.977 115.942 119.914 0.010 0.000 2.769 89 V HA 0.496 4.619 4.120 0.004 0.000 0.312 89 V C -2.050 174.045 176.094 0.001 0.000 1.061 89 V CA -1.365 60.941 62.300 0.010 0.000 0.931 89 V CB 1.782 33.613 31.823 0.015 0.000 1.010 89 V HN -0.144 nan 8.190 nan 0.000 0.433 90 P HA 0.188 nan 4.420 nan 0.000 0.230 90 P C 0.831 178.127 177.300 -0.007 0.000 1.168 90 P CA 1.105 64.204 63.100 -0.001 0.000 0.793 90 P CB 0.491 32.193 31.700 0.005 0.000 0.851 91 G N 0.474 109.272 108.800 -0.004 0.000 3.137 91 G HA2 0.310 4.273 3.960 0.004 0.000 0.163 91 G HA3 0.310 4.273 3.960 0.004 0.000 0.163 91 G C 0.036 174.913 174.900 -0.038 0.000 1.602 91 G CA -0.461 44.634 45.100 -0.009 0.000 1.067 91 G HN 0.036 nan 8.290 nan 0.000 0.568 92 R N -1.225 119.249 120.500 -0.042 0.000 2.828 92 R HA 0.606 4.949 4.340 0.004 0.000 0.264 92 R C -1.385 174.871 176.300 -0.072 0.000 1.022 92 R CA -0.711 55.337 56.100 -0.087 0.000 1.021 92 R CB 2.042 32.271 30.300 -0.118 0.000 1.163 92 R HN 0.349 nan 8.270 nan 0.000 0.494 93 I N -0.150 120.350 120.570 -0.117 0.000 2.474 93 I HA 0.265 4.437 4.170 0.004 0.000 0.294 93 I C -0.891 175.167 176.117 -0.099 0.000 1.005 93 I CA -0.085 61.164 61.300 -0.084 0.000 1.113 93 I CB 2.203 40.155 38.000 -0.080 0.000 1.289 93 I HN 0.418 nan 8.210 nan 0.000 0.436 94 S N 4.594 120.267 115.700 -0.045 0.000 2.442 94 S HA 0.657 5.130 4.470 0.004 0.000 0.297 94 S C -0.539 174.052 174.600 -0.015 0.000 1.131 94 S CA -0.431 57.746 58.200 -0.038 0.000 1.092 94 S CB 0.917 64.109 63.200 -0.013 0.000 0.998 94 S HN 0.695 nan 8.310 nan 0.000 0.478 95 T N 2.873 117.423 114.554 -0.007 0.000 2.812 95 T HA 0.628 4.981 4.350 0.004 0.000 0.282 95 T C -0.108 174.585 174.700 -0.012 0.000 0.990 95 T CA -0.480 61.635 62.100 0.025 0.000 0.960 95 T CB 1.519 70.471 68.868 0.141 0.000 0.948 95 T HN 0.662 nan 8.240 nan 0.000 0.438 96 A N 2.719 125.507 122.820 -0.054 0.000 2.316 96 A HA 0.735 5.058 4.320 0.004 0.000 0.284 96 A C 0.608 178.154 177.584 -0.063 0.000 1.115 96 A CA -0.676 51.310 52.037 -0.084 0.000 0.812 96 A CB 0.235 19.125 19.000 -0.183 0.000 1.064 96 A HN 0.920 nan 8.150 nan 0.000 0.489 97 V N 0.220 120.103 119.914 -0.052 0.000 2.834 97 V HA 0.317 4.439 4.120 0.004 0.000 0.301 97 V C 0.394 176.466 176.094 -0.038 0.000 1.066 97 V CA -0.934 61.345 62.300 -0.035 0.000 1.052 97 V CB 0.920 32.727 31.823 -0.027 0.000 1.021 97 V HN 0.832 nan 8.190 nan 0.000 0.480 98 D N 2.411 122.799 120.400 -0.019 0.000 2.570 98 D HA 0.016 4.659 4.640 0.004 0.000 0.243 98 D C 1.187 177.491 176.300 0.007 0.000 1.171 98 D CA 0.985 54.983 54.000 -0.003 0.000 0.879 98 D CB 1.456 42.262 40.800 0.010 0.000 1.143 98 D HN 0.943 nan 8.370 nan 0.000 0.511 99 A N 5.378 128.215 122.820 0.028 0.000 2.125 99 A HA -0.170 4.152 4.320 0.004 0.000 0.219 99 A C 2.065 179.681 177.584 0.053 0.000 1.156 99 A CA 0.898 52.972 52.037 0.062 0.000 0.671 99 A CB -0.099 19.007 19.000 0.176 0.000 0.794 99 A HN 0.677 nan 8.150 nan 0.000 0.459 100 R N -0.599 119.937 120.500 0.060 0.000 2.285 100 R HA 0.070 4.413 4.340 0.004 0.000 0.213 100 R C 0.735 177.076 176.300 0.069 0.000 1.068 100 R CA 0.728 56.873 56.100 0.074 0.000 1.004 100 R CB -0.254 30.087 30.300 0.067 0.000 0.873 100 R HN 0.508 nan 8.270 nan 0.000 0.467 101 L N -0.238 121.005 121.223 0.034 0.000 2.667 101 L HA 0.161 4.504 4.340 0.004 0.000 0.232 101 L C 1.364 178.224 176.870 -0.017 0.000 1.138 101 L CA -0.075 54.781 54.840 0.027 0.000 0.921 101 L CB 0.381 42.448 42.059 0.013 0.000 1.180 101 L HN 0.025 nan 8.230 nan 0.000 0.487 102 S N -0.118 115.528 115.700 -0.091 0.000 2.420 102 S HA -0.168 4.305 4.470 0.004 0.000 0.237 102 S C 1.070 175.443 174.600 -0.378 0.000 1.023 102 S CA 1.541 59.571 58.200 -0.283 0.000 0.991 102 S CB -0.250 62.673 63.200 -0.462 0.000 0.792 102 S HN 0.481 nan 8.310 nan 0.000 0.488 103 Y N 0.449 120.772 120.300 0.039 0.000 2.607 103 Y HA 0.400 4.953 4.550 0.005 0.000 0.266 103 Y C 0.187 176.110 175.900 0.038 0.000 1.178 103 Y CA -0.869 57.258 58.100 0.045 0.000 1.226 103 Y CB 0.417 38.907 38.460 0.051 0.000 1.144 103 Y HN 0.034 nan 8.280 nan 0.000 0.528 104 D N -0.466 120.002 120.400 0.113 0.000 2.440 104 D HA 0.165 4.807 4.640 0.004 0.000 0.252 104 D C 0.720 177.038 176.300 0.030 0.000 1.180 104 D CA 0.040 54.087 54.000 0.078 0.000 0.894 104 D CB 1.444 42.286 40.800 0.070 0.000 1.111 104 D HN 0.054 nan 8.370 nan 0.000 0.544 105 T N 2.234 116.802 114.554 0.023 0.000 2.652 105 T HA -0.144 4.208 4.350 0.004 0.000 0.267 105 T C 1.512 176.204 174.700 -0.013 0.000 1.039 105 T CA 1.003 63.094 62.100 -0.014 0.000 1.153 105 T CB 0.223 69.077 68.868 -0.023 0.000 0.863 105 T HN 0.388 nan 8.240 nan 0.000 0.428 106 E N 1.207 121.408 120.200 0.002 0.000 2.077 106 E HA -0.037 4.316 4.350 0.004 0.000 0.193 106 E C 2.536 179.137 176.600 0.002 0.000 0.989 106 E CA 1.215 57.615 56.400 0.001 0.000 0.800 106 E CB -0.617 29.089 29.700 0.010 0.000 0.746 106 E HN 0.513 nan 8.360 nan 0.000 0.452 107 A N 0.811 123.637 122.820 0.010 0.000 1.930 107 A HA -0.124 4.199 4.320 0.004 0.000 0.217 107 A C 2.495 180.080 177.584 0.002 0.000 1.175 107 A CA 1.696 53.740 52.037 0.011 0.000 0.627 107 A CB -0.426 18.587 19.000 0.021 0.000 0.815 107 A HN 0.172 nan 8.150 nan 0.000 0.443 108 S N -0.275 115.421 115.700 -0.007 0.000 2.383 108 S HA -0.063 4.410 4.470 0.004 0.000 0.227 108 S C 1.786 176.373 174.600 -0.021 0.000 1.026 108 S CA 1.277 59.465 58.200 -0.019 0.000 0.981 108 S CB -0.428 62.751 63.200 -0.036 0.000 0.818 108 S HN 0.548 nan 8.310 nan 0.000 0.472 109 I N 1.579 122.136 120.570 -0.023 0.000 2.226 109 I HA -0.216 3.956 4.170 0.004 0.000 0.245 109 I C 2.676 178.786 176.117 -0.012 0.000 1.100 109 I CA 1.134 62.421 61.300 -0.023 0.000 1.374 109 I CB -0.453 37.532 38.000 -0.024 0.000 1.057 109 I HN 0.268 nan 8.210 nan 0.000 0.413 110 A N 0.531 123.347 122.820 -0.005 0.000 1.902 110 A HA -0.257 4.066 4.320 0.004 0.000 0.217 110 A C 2.261 179.848 177.584 0.004 0.000 1.181 110 A CA 1.902 53.939 52.037 0.001 0.000 0.623 110 A CB -0.422 18.582 19.000 0.005 0.000 0.818 110 A HN 0.225 nan 8.150 nan 0.000 0.443 111 K N 0.180 120.581 120.400 0.002 0.000 2.057 111 K HA 0.052 4.375 4.320 0.004 0.000 0.206 111 K C 1.996 178.598 176.600 0.002 0.000 1.050 111 K CA 1.539 57.828 56.287 0.004 0.000 0.935 111 K CB -0.579 31.922 32.500 0.000 0.000 0.715 111 K HN 0.322 nan 8.250 nan 0.000 0.439 112 A N 0.862 123.680 122.820 -0.004 0.000 1.902 112 A HA -0.174 4.149 4.320 0.004 0.000 0.217 112 A C 1.922 179.509 177.584 0.006 0.000 1.181 112 A CA 1.790 53.825 52.037 -0.003 0.000 0.623 112 A CB -0.417 18.573 19.000 -0.016 0.000 0.818 112 A HN 0.337 nan 8.150 nan 0.000 0.443 113 K N -1.036 119.366 120.400 0.003 0.000 2.148 113 K HA -0.126 4.197 4.320 0.004 0.000 0.204 113 K C 2.271 178.882 176.600 0.018 0.000 1.050 113 K CA 1.288 57.581 56.287 0.008 0.000 0.942 113 K CB -0.084 32.419 32.500 0.005 0.000 0.724 113 K HN 0.327 nan 8.250 nan 0.000 0.446 114 R N 1.612 122.122 120.500 0.018 0.000 2.075 114 R HA -0.021 4.321 4.340 0.004 0.000 0.232 114 R C 1.886 178.195 176.300 0.015 0.000 1.126 114 R CA 1.246 57.360 56.100 0.023 0.000 0.963 114 R CB -0.557 29.757 30.300 0.023 0.000 0.858 114 R HN 0.115 nan 8.270 nan 0.000 0.435 115 L N -0.092 121.140 121.223 0.016 0.000 2.056 115 L HA -0.127 4.216 4.340 0.004 0.000 0.207 115 L C 2.144 179.070 176.870 0.093 0.000 1.078 115 L CA 0.746 55.598 54.840 0.019 0.000 0.749 115 L CB -0.445 41.644 42.059 0.051 0.000 0.901 115 L HN 0.184 nan 8.230 nan 0.000 0.433 116 I N 0.396 121.023 120.570 0.095 0.000 2.286 116 I HA -0.274 3.898 4.170 0.004 0.000 0.248 116 I C 2.584 178.753 176.117 0.086 0.000 1.115 116 I CA 1.396 62.761 61.300 0.108 0.000 1.392 116 I CB -0.843 37.179 38.000 0.038 0.000 1.065 116 I HN 0.247 nan 8.210 nan 0.000 0.418 117 K N 1.570 121.997 120.400 0.046 0.000 2.057 117 K HA -0.126 4.197 4.320 0.004 0.000 0.207 117 K C 2.073 178.680 176.600 0.011 0.000 1.049 117 K CA 1.464 57.772 56.287 0.034 0.000 0.931 117 K CB -0.492 32.031 32.500 0.037 0.000 0.714 117 K HN 0.263 nan 8.250 nan 0.000 0.440 118 L N -0.585 120.610 121.223 -0.046 0.000 2.083 118 L HA -0.175 4.168 4.340 0.004 0.000 0.209 118 L C 2.139 178.884 176.870 -0.210 0.000 1.083 118 L CA 1.273 56.002 54.840 -0.184 0.000 0.752 118 L CB -0.526 41.335 42.059 -0.330 0.000 0.899 118 L HN 0.185 nan 8.230 nan 0.000 0.433 119 Y N 0.538 120.777 120.300 -0.103 0.000 2.200 119 Y HA -0.177 4.376 4.550 0.005 0.000 0.290 119 Y C 2.584 178.439 175.900 -0.075 0.000 1.137 119 Y CA 1.229 59.271 58.100 -0.097 0.000 1.163 119 Y CB -0.401 38.009 38.460 -0.085 0.000 0.988 119 Y HN 0.244 nan 8.280 nan 0.000 0.518 120 N N 0.088 118.851 118.700 0.104 0.000 2.166 120 N HA -0.156 4.587 4.740 0.004 0.000 0.186 120 N C 1.217 176.742 175.510 0.026 0.000 1.019 120 N CA 1.514 54.595 53.050 0.051 0.000 0.856 120 N CB -0.488 38.021 38.487 0.037 0.000 0.993 120 N HN 0.328 nan 8.380 nan 0.000 0.426 121 D N 0.317 120.723 120.400 0.010 0.000 2.263 121 D HA -0.028 4.615 4.640 0.004 0.000 0.208 121 D C 1.211 177.502 176.300 -0.014 0.000 0.971 121 D CA 0.587 54.593 54.000 0.009 0.000 0.867 121 D CB -0.087 40.727 40.800 0.023 0.000 0.929 121 D HN 0.266 nan 8.370 nan 0.000 0.492 122 A N -0.653 122.144 122.820 -0.037 0.000 2.275 122 A HA 0.468 4.790 4.320 0.004 0.000 0.212 122 A C 1.716 179.296 177.584 -0.006 0.000 1.201 122 A CA 0.835 52.845 52.037 -0.045 0.000 0.843 122 A CB 0.029 18.978 19.000 -0.084 0.000 0.873 122 A HN 0.201 nan 8.150 nan 0.000 0.492 123 G N -0.813 107.992 108.800 0.009 0.000 2.157 123 G HA2 -0.173 3.789 3.960 0.004 0.000 0.248 123 G HA3 -0.173 3.789 3.960 0.004 0.000 0.248 123 G C -0.059 174.849 174.900 0.013 0.000 0.979 123 G CA 0.147 45.253 45.100 0.010 0.000 0.650 123 G HN 0.311 nan 8.290 nan 0.000 0.529 124 I N 2.415 123.006 120.570 0.035 0.000 2.342 124 I HA 0.419 4.592 4.170 0.004 0.000 0.291 124 I C 1.243 177.356 176.117 -0.008 0.000 1.010 124 I CA -0.544 60.768 61.300 0.019 0.000 1.308 124 I CB 0.932 38.971 38.000 0.065 0.000 1.400 124 I HN 0.383 nan 8.210 nan 0.000 0.488 125 S N 4.874 120.550 115.700 -0.039 0.000 2.632 125 S HA 0.255 4.728 4.470 0.004 0.000 0.267 125 S C 0.903 175.447 174.600 -0.093 0.000 1.276 125 S CA -0.623 57.547 58.200 -0.050 0.000 0.998 125 S CB 0.909 64.082 63.200 -0.044 0.000 0.953 125 S HN 0.533 nan 8.310 nan 0.000 0.547 126 N N 1.885 120.532 118.700 -0.089 0.000 2.272 126 N HA -0.117 4.625 4.740 0.004 0.000 0.185 126 N C 1.164 176.573 175.510 -0.169 0.000 1.014 126 N CA 1.384 54.358 53.050 -0.126 0.000 0.870 126 N CB -0.506 37.925 38.487 -0.094 0.000 0.975 126 N HN 0.860 nan 8.380 nan 0.000 0.433 127 D N -0.373 119.943 120.400 -0.141 0.000 2.378 127 D HA -0.099 4.544 4.640 0.004 0.000 0.227 127 D C 0.823 177.016 176.300 -0.178 0.000 1.012 127 D CA 0.430 54.334 54.000 -0.159 0.000 0.905 127 D CB 0.069 40.810 40.800 -0.098 0.000 0.895 127 D HN 0.148 nan 8.370 nan 0.000 0.532 128 R N -0.006 120.380 120.500 -0.190 0.000 2.472 128 R HA 0.377 4.720 4.340 0.004 0.000 0.279 128 R C 0.164 176.299 176.300 -0.274 0.000 0.953 128 R CA -0.148 55.836 56.100 -0.194 0.000 1.088 128 R CB 1.039 31.243 30.300 -0.160 0.000 1.197 128 R HN 0.264 nan 8.270 nan 0.000 0.536 129 I N 0.801 121.180 120.570 -0.318 0.000 2.785 129 I HA 0.401 4.574 4.170 0.004 0.000 0.302 129 I C -0.618 175.319 176.117 -0.300 0.000 1.069 129 I CA -0.904 60.173 61.300 -0.371 0.000 1.045 129 I CB 2.486 40.190 38.000 -0.493 0.000 1.236 129 I HN -0.295 nan 8.210 nan 0.000 0.429 130 L N 5.509 126.590 121.223 -0.237 0.000 2.406 130 L HA 0.488 4.831 4.340 0.004 0.000 0.272 130 L C -0.937 175.868 176.870 -0.107 0.000 0.980 130 L CA -0.755 53.982 54.840 -0.171 0.000 0.831 130 L CB 2.001 43.991 42.059 -0.116 0.000 1.253 130 L HN 0.355 nan 8.230 nan 0.000 0.406 131 I N 3.574 124.095 120.570 -0.082 0.000 2.352 131 I HA 0.185 4.358 4.170 0.004 0.000 0.290 131 I C 0.342 176.439 176.117 -0.033 0.000 1.036 131 I CA -0.109 61.164 61.300 -0.045 0.000 1.336 131 I CB 1.297 39.275 38.000 -0.037 0.000 1.407 131 I HN 0.584 nan 8.210 nan 0.000 0.497 132 K N 7.156 127.539 120.400 -0.029 0.000 2.183 132 K HA 0.649 4.972 4.320 0.004 0.000 0.274 132 K C -1.528 175.053 176.600 -0.032 0.000 1.009 132 K CA -0.447 55.825 56.287 -0.024 0.000 0.888 132 K CB 0.896 33.380 32.500 -0.027 0.000 1.078 132 K HN 0.420 nan 8.250 nan 0.000 0.459 133 L N 2.805 124.013 121.223 -0.025 0.000 2.409 133 L HA 0.510 4.852 4.340 0.004 0.000 0.262 133 L C -0.482 176.372 176.870 -0.028 0.000 0.992 133 L CA -0.823 53.995 54.840 -0.037 0.000 0.817 133 L CB 1.905 43.930 42.059 -0.056 0.000 1.350 133 L HN 0.745 nan 8.230 nan 0.000 0.411 134 A N 0.522 123.323 122.820 -0.033 0.000 2.462 134 A HA 0.392 4.714 4.320 0.004 0.000 0.243 134 A C 0.566 178.107 177.584 -0.071 0.000 1.076 134 A CA -0.124 51.892 52.037 -0.034 0.000 0.773 134 A CB 0.098 19.066 19.000 -0.053 0.000 1.010 134 A HN 0.694 nan 8.150 nan 0.000 0.493 135 S N 1.728 117.394 115.700 -0.058 0.000 3.456 135 S HA 0.167 4.640 4.470 0.004 0.000 0.229 135 S C 0.857 175.446 174.600 -0.018 0.000 1.416 135 S CA 0.313 58.483 58.200 -0.051 0.000 1.197 135 S CB -1.165 62.017 63.200 -0.030 0.000 1.201 135 S HN 0.961 nan 8.310 nan 0.000 0.479 136 T N -1.766 112.754 114.554 -0.057 0.000 2.847 136 T HA 0.179 4.532 4.350 0.004 0.000 0.279 136 T C 0.994 175.680 174.700 -0.022 0.000 0.984 136 T CA -0.899 61.213 62.100 0.020 0.000 0.988 136 T CB 0.730 69.560 68.868 -0.063 0.000 1.040 136 T HN 0.549 nan 8.240 nan 0.000 0.528 137 W N 0.880 122.075 121.300 -0.175 0.000 2.338 137 W HA -0.201 4.462 4.660 0.005 0.000 0.304 137 W C 1.690 178.076 176.519 -0.222 0.000 1.212 137 W CA 1.568 58.660 57.345 -0.421 0.000 1.264 137 W CB -0.272 28.980 29.460 -0.346 0.000 1.142 137 W HN 0.708 nan 8.180 nan 0.000 0.512 138 Q N -0.079 119.719 119.800 -0.004 0.000 2.124 138 Q HA -0.065 4.278 4.340 0.004 0.000 0.202 138 Q C 2.538 178.436 176.000 -0.170 0.000 0.977 138 Q CA 2.197 57.958 55.803 -0.069 0.000 0.850 138 Q CB -1.274 27.503 28.738 0.065 0.000 0.901 138 Q HN 0.345 nan 8.270 nan 0.000 0.429 139 G N 0.065 108.764 108.800 -0.167 0.000 2.408 139 G HA2 -0.168 3.795 3.960 0.004 0.000 0.217 139 G HA3 -0.168 3.795 3.960 0.004 0.000 0.217 139 G C 1.393 176.163 174.900 -0.216 0.000 1.150 139 G CA 0.496 45.498 45.100 -0.165 0.000 0.776 139 G HN 0.304 nan 8.290 nan 0.000 0.542 140 I N 0.092 120.471 120.570 -0.318 0.000 2.252 140 I HA -0.099 4.074 4.170 0.004 0.000 0.245 140 I C 2.912 178.770 176.117 -0.432 0.000 1.102 140 I CA 0.636 61.703 61.300 -0.387 0.000 1.385 140 I CB -0.104 37.569 38.000 -0.545 0.000 1.064 140 I HN 0.014 nan 8.210 nan 0.000 0.414 141 R N 0.905 121.082 120.500 -0.539 0.000 2.092 141 R HA -0.042 4.300 4.340 0.004 0.000 0.231 141 R C 2.332 178.484 176.300 -0.246 0.000 1.119 141 R CA 1.409 57.245 56.100 -0.439 0.000 0.970 141 R CB -0.707 29.320 30.300 -0.455 0.000 0.864 141 R HN 0.356 nan 8.270 nan 0.000 0.440 142 A N 1.331 124.030 122.820 -0.201 0.000 1.898 142 A HA -0.048 4.274 4.320 0.004 0.000 0.216 142 A C 2.404 179.919 177.584 -0.115 0.000 1.181 142 A CA 1.714 53.675 52.037 -0.127 0.000 0.620 142 A CB -0.538 18.401 19.000 -0.102 0.000 0.819 142 A HN 0.327 nan 8.150 nan 0.000 0.442 143 A N -0.318 122.423 122.820 -0.132 0.000 1.933 143 A HA -0.185 4.138 4.320 0.004 0.000 0.218 143 A C 2.010 179.536 177.584 -0.096 0.000 1.175 143 A CA 1.843 53.820 52.037 -0.101 0.000 0.628 143 A CB -0.566 18.373 19.000 -0.102 0.000 0.814 143 A HN 0.687 nan 8.150 nan 0.000 0.444 144 E N -0.777 119.343 120.200 -0.134 0.000 2.085 144 E HA -0.319 4.034 4.350 0.004 0.000 0.194 144 E C 2.165 178.716 176.600 -0.081 0.000 0.994 144 E CA 1.667 57.998 56.400 -0.116 0.000 0.801 144 E CB -0.126 29.479 29.700 -0.158 0.000 0.743 144 E HN 0.615 nan 8.360 nan 0.000 0.453 145 Q N 0.597 120.347 119.800 -0.084 0.000 2.046 145 Q HA -0.103 4.239 4.340 0.004 0.000 0.200 145 Q C 2.156 178.130 176.000 -0.044 0.000 0.975 145 Q CA 1.498 57.266 55.803 -0.059 0.000 0.836 145 Q CB -0.305 28.398 28.738 -0.058 0.000 0.896 145 Q HN 0.411 nan 8.270 nan 0.000 0.428 146 L N 0.469 121.664 121.223 -0.048 0.000 2.042 146 L HA -0.191 4.152 4.340 0.004 0.000 0.210 146 L C 2.418 179.271 176.870 -0.029 0.000 1.076 146 L CA 1.434 56.251 54.840 -0.037 0.000 0.749 146 L CB -0.556 41.479 42.059 -0.041 0.000 0.893 146 L HN 0.262 nan 8.230 nan 0.000 0.432 147 E N 0.511 120.696 120.200 -0.025 0.000 2.118 147 E HA -0.230 4.122 4.350 0.004 0.000 0.195 147 E C 2.121 178.717 176.600 -0.006 0.000 0.992 147 E CA 1.210 57.606 56.400 -0.006 0.000 0.804 147 E CB -0.152 29.552 29.700 0.006 0.000 0.741 147 E HN 0.506 nan 8.360 nan 0.000 0.458 148 K N 0.599 120.990 120.400 -0.016 0.000 2.283 148 K HA -0.099 4.224 4.320 0.004 0.000 0.202 148 K C 1.443 178.036 176.600 -0.012 0.000 1.048 148 K CA 0.765 57.044 56.287 -0.013 0.000 0.948 148 K CB 0.028 32.517 32.500 -0.018 0.000 0.742 148 K HN 0.147 nan 8.250 nan 0.000 0.458 149 E N -0.301 119.889 120.200 -0.016 0.000 2.419 149 E HA 0.069 4.422 4.350 0.004 0.000 0.190 149 E C 0.394 176.983 176.600 -0.017 0.000 1.040 149 E CA 0.059 56.450 56.400 -0.015 0.000 0.900 149 E CB 0.656 30.346 29.700 -0.017 0.000 1.054 149 E HN 0.428 nan 8.360 nan 0.000 0.462 150 G N 1.698 110.488 108.800 -0.017 0.000 2.136 150 G HA2 -0.282 3.681 3.960 0.004 0.000 0.242 150 G HA3 -0.282 3.681 3.960 0.004 0.000 0.242 150 G C 0.135 175.010 174.900 -0.043 0.000 0.989 150 G CA -0.144 44.942 45.100 -0.024 0.000 0.682 150 G HN 0.279 nan 8.290 nan 0.000 0.522 151 I N 1.516 122.060 120.570 -0.042 0.000 2.354 151 I HA 0.267 4.439 4.170 0.004 0.000 0.286 151 I C -0.296 175.780 176.117 -0.068 0.000 1.007 151 I CA -0.993 60.270 61.300 -0.062 0.000 1.167 151 I CB 1.054 39.026 38.000 -0.046 0.000 1.320 151 I HN -0.024 nan 8.210 nan 0.000 0.458 152 N N 5.457 124.083 118.700 -0.124 0.000 2.530 152 N HA 0.325 5.068 4.740 0.004 0.000 0.273 152 N C -0.810 174.642 175.510 -0.096 0.000 1.173 152 N CA -0.210 52.757 53.050 -0.138 0.000 0.967 152 N CB 1.560 39.779 38.487 -0.446 0.000 1.109 152 N HN 0.480 nan 8.380 nan 0.000 0.453 153 C N 1.037 120.340 119.300 0.005 0.000 2.667 153 C HA 0.430 4.892 4.460 0.004 0.000 0.323 153 C C 0.426 175.457 174.990 0.068 0.000 1.214 153 C CA -0.928 58.096 59.018 0.010 0.000 1.721 153 C CB 1.362 29.100 27.740 -0.003 0.000 2.275 153 C HN 0.665 nan 8.230 nan 0.000 0.491 154 N N 2.023 120.746 118.700 0.038 0.000 2.518 154 N HA 0.315 5.057 4.740 0.004 0.000 0.254 154 N C -1.330 174.202 175.510 0.036 0.000 0.979 154 N CA -0.306 52.780 53.050 0.060 0.000 0.930 154 N CB 0.489 39.003 38.487 0.046 0.000 1.152 154 N HN 0.542 nan 8.380 nan 0.000 0.505 155 L N 2.695 123.939 121.223 0.034 0.000 2.283 155 L HA 0.285 4.628 4.340 0.004 0.000 0.287 155 L C 1.100 177.982 176.870 0.020 0.000 1.073 155 L CA 0.150 54.994 54.840 0.006 0.000 0.822 155 L CB 0.359 42.408 42.059 -0.016 0.000 1.186 155 L HN 0.515 nan 8.230 nan 0.000 0.436 156 T N 3.381 117.951 114.554 0.026 0.000 2.889 156 T HA 0.545 4.898 4.350 0.004 0.000 0.278 156 T C 0.863 175.501 174.700 -0.105 0.000 0.995 156 T CA -0.502 61.634 62.100 0.060 0.000 0.966 156 T CB 0.687 69.663 68.868 0.180 0.000 1.237 156 T HN 0.557 nan 8.240 nan 0.000 0.591 157 L N 0.309 121.297 121.223 -0.391 0.000 3.678 157 L HA -0.134 4.209 4.340 0.004 0.000 0.425 157 L C -0.139 176.336 176.870 -0.658 0.000 1.240 157 L CA -0.023 54.323 54.840 -0.824 0.000 0.876 157 L CB -1.430 40.460 42.059 -0.281 0.000 1.766 157 L HN 0.486 nan 8.230 nan 0.000 0.917 158 L N -0.621 120.219 121.223 -0.637 0.000 2.260 158 L HA 0.311 4.654 4.340 0.004 0.000 0.289 158 L C 0.663 177.189 176.870 -0.573 0.000 1.057 158 L CA -0.127 54.494 54.840 -0.366 0.000 0.811 158 L CB 0.637 42.599 42.059 -0.162 0.000 1.184 158 L HN 0.066 nan 8.230 nan 0.000 0.429 159 F N 0.858 120.801 119.950 -0.012 0.000 2.619 159 F HA 0.169 4.698 4.527 0.004 0.000 0.281 159 F C 1.326 177.125 175.800 -0.002 0.000 1.065 159 F CA -0.150 57.839 58.000 -0.019 0.000 1.304 159 F CB 0.128 39.083 39.000 -0.075 0.000 1.059 159 F HN 0.490 nan 8.300 nan 0.000 0.648 160 S N -0.519 115.307 115.700 0.210 0.000 2.651 160 S HA 0.241 4.713 4.470 0.004 0.000 0.291 160 S C 0.576 175.253 174.600 0.128 0.000 1.141 160 S CA -0.549 57.731 58.200 0.133 0.000 1.027 160 S CB 1.062 64.321 63.200 0.099 0.000 1.043 160 S HN 0.170 nan 8.310 nan 0.000 0.530 161 F N 1.827 121.773 119.950 -0.006 0.000 2.216 161 F HA 0.067 4.597 4.527 0.005 0.000 0.300 161 F C 2.384 178.179 175.800 -0.007 0.000 1.085 161 F CA 1.394 59.376 58.000 -0.030 0.000 1.326 161 F CB -0.896 38.062 39.000 -0.070 0.000 1.027 161 F HN 0.790 nan 8.300 nan 0.000 0.497 162 A N -0.043 122.786 122.820 0.014 0.000 1.908 162 A HA -0.250 4.073 4.320 0.004 0.000 0.218 162 A C 2.156 179.827 177.584 0.145 0.000 1.181 162 A CA 1.919 53.961 52.037 0.009 0.000 0.627 162 A CB -0.810 18.134 19.000 -0.093 0.000 0.818 162 A HN 0.579 nan 8.150 nan 0.000 0.445 163 Q N -0.758 119.147 119.800 0.176 0.000 2.079 163 Q HA -0.082 4.261 4.340 0.004 0.000 0.200 163 Q C 2.481 178.515 176.000 0.056 0.000 0.974 163 Q CA 1.311 57.281 55.803 0.279 0.000 0.840 163 Q CB -0.393 28.458 28.738 0.190 0.000 0.898 163 Q HN 0.686 nan 8.270 nan 0.000 0.430 164 A N 1.450 124.219 122.820 -0.085 0.000 1.883 164 A HA -0.252 4.071 4.320 0.004 0.000 0.217 164 A C 2.050 179.542 177.584 -0.153 0.000 1.186 164 A CA 1.729 53.697 52.037 -0.115 0.000 0.624 164 A CB -0.584 18.285 19.000 -0.219 0.000 0.822 164 A HN 0.264 nan 8.150 nan 0.000 0.444 165 R N -0.428 119.801 120.500 -0.452 0.000 2.073 165 R HA -0.090 4.253 4.340 0.004 0.000 0.234 165 R C 2.287 178.462 176.300 -0.207 0.000 1.134 165 R CA 1.532 57.381 56.100 -0.419 0.000 0.952 165 R CB -0.447 29.540 30.300 -0.522 0.000 0.850 165 R HN 0.421 nan 8.270 nan 0.000 0.433 166 A N 0.271 123.053 122.820 -0.063 0.000 1.933 166 A HA -0.168 4.154 4.320 0.004 0.000 0.218 166 A C 2.444 179.925 177.584 -0.172 0.000 1.175 166 A CA 1.553 53.559 52.037 -0.051 0.000 0.628 166 A CB -0.848 18.170 19.000 0.031 0.000 0.814 166 A HN 0.600 nan 8.150 nan 0.000 0.444 167 C N -1.222 117.993 119.300 -0.140 0.000 2.446 167 C HA 0.101 4.563 4.460 0.004 0.000 0.277 167 C C 3.327 178.189 174.990 -0.214 0.000 1.275 167 C CA 0.720 59.655 59.018 -0.138 0.000 1.727 167 C CB -1.252 26.468 27.740 -0.034 0.000 2.010 167 C HN 0.710 nan 8.230 nan 0.000 0.486 168 A N 0.675 123.271 122.820 -0.373 0.000 1.902 168 A HA -0.203 4.119 4.320 0.004 0.000 0.217 168 A C 1.959 179.167 177.584 -0.627 0.000 1.181 168 A CA 1.656 53.206 52.037 -0.812 0.000 0.623 168 A CB -0.599 17.367 19.000 -1.724 0.000 0.818 168 A HN 0.718 nan 8.150 nan 0.000 0.443 169 E N -0.322 119.617 120.200 -0.436 0.000 2.268 169 E HA -0.029 4.324 4.350 0.004 0.000 0.195 169 E C 1.871 178.391 176.600 -0.132 0.000 0.995 169 E CA 0.694 56.983 56.400 -0.186 0.000 0.836 169 E CB -0.199 29.445 29.700 -0.093 0.000 0.763 169 E HN 0.623 nan 8.360 nan 0.000 0.491 170 A N 0.442 123.155 122.820 -0.178 0.000 2.218 170 A HA 0.253 4.575 4.320 0.004 0.000 0.209 170 A C 1.695 179.213 177.584 -0.110 0.000 1.168 170 A CA 0.650 52.593 52.037 -0.158 0.000 0.804 170 A CB -0.243 18.627 19.000 -0.216 0.000 0.834 170 A HN 0.287 nan 8.150 nan 0.000 0.482 171 G N -0.118 108.618 108.800 -0.106 0.000 2.221 171 G HA2 -0.132 3.831 3.960 0.004 0.000 0.265 171 G HA3 -0.132 3.831 3.960 0.004 0.000 0.265 171 G C 0.398 175.277 174.900 -0.034 0.000 1.041 171 G CA 0.522 45.588 45.100 -0.057 0.000 0.807 171 G HN 1.756 nan 8.290 nan 0.000 0.502 172 V N -2.791 117.096 119.914 -0.046 0.000 2.963 172 V HA 0.622 4.745 4.120 0.004 0.000 0.306 172 V C 1.578 177.710 176.094 0.062 0.000 1.077 172 V CA 0.400 62.707 62.300 0.012 0.000 1.124 172 V CB 0.932 32.753 31.823 -0.004 0.000 0.987 172 V HN 0.440 nan 8.190 nan 0.000 0.487 173 F N 3.329 123.271 119.950 -0.013 0.000 2.134 173 F HA 0.206 4.736 4.527 0.005 0.000 0.299 173 F C 0.667 176.484 175.800 0.028 0.000 1.097 173 F CA 1.985 59.988 58.000 0.004 0.000 1.264 173 F CB 0.263 39.258 39.000 -0.007 0.000 1.001 173 F HN 0.590 nan 8.300 nan 0.000 0.479 174 L N 0.312 121.655 121.223 0.200 0.000 2.518 174 L HA 0.444 4.786 4.340 0.004 0.000 0.257 174 L C -1.392 175.540 176.870 0.103 0.000 0.980 174 L CA -1.062 53.855 54.840 0.128 0.000 0.837 174 L CB 2.139 44.350 42.059 0.254 0.000 1.410 174 L HN 0.060 nan 8.230 nan 0.000 0.410 175 I N -0.451 120.161 120.570 0.071 0.000 2.740 175 I HA 0.622 4.795 4.170 0.004 0.000 0.303 175 I C -0.789 175.346 176.117 0.031 0.000 1.044 175 I CA -0.544 60.781 61.300 0.042 0.000 1.064 175 I CB 2.323 40.332 38.000 0.015 0.000 1.249 175 I HN 0.454 nan 8.210 nan 0.000 0.433 176 S N 4.991 120.717 115.700 0.044 0.000 2.252 176 S HA 0.393 4.866 4.470 0.004 0.000 0.180 176 S C -2.492 172.166 174.600 0.096 0.000 1.534 176 S CA -1.060 57.179 58.200 0.066 0.000 1.141 176 S CB 0.289 63.567 63.200 0.130 0.000 1.122 176 S HN 0.534 nan 8.310 nan 0.000 0.475 177 P HA 0.232 nan 4.420 nan 0.000 0.276 177 P C -0.665 176.646 177.300 0.019 0.000 1.235 177 P CA -0.357 62.732 63.100 -0.020 0.000 0.772 177 P CB 0.399 32.061 31.700 -0.063 0.000 0.871 178 F N 2.143 121.850 119.950 -0.404 0.000 2.389 178 F HA 0.094 4.623 4.527 0.004 0.000 0.337 178 F C 1.639 177.303 175.800 -0.226 0.000 1.112 178 F CA -0.236 57.550 58.000 -0.358 0.000 1.192 178 F CB 0.652 39.386 39.000 -0.443 0.000 1.185 178 F HN 0.093 nan 8.300 nan 0.000 0.552 179 V N 1.311 121.114 119.914 -0.185 0.000 2.950 179 V HA 0.112 4.234 4.120 0.004 0.000 0.231 179 V C 2.063 178.137 176.094 -0.034 0.000 1.205 179 V CA 1.199 63.425 62.300 -0.123 0.000 1.239 179 V CB -0.648 31.031 31.823 -0.241 0.000 1.050 179 V HN 0.914 nan 8.190 nan 0.000 0.498 180 G N 0.672 109.397 108.800 -0.125 0.000 2.476 180 G HA2 -0.251 3.711 3.960 0.004 0.000 0.218 180 G HA3 -0.251 3.711 3.960 0.004 0.000 0.218 180 G C 1.620 176.588 174.900 0.114 0.000 1.164 180 G CA 0.947 46.044 45.100 -0.005 0.000 0.768 180 G HN 0.409 nan 8.290 nan 0.000 0.560 181 R N -0.190 120.446 120.500 0.228 0.000 2.193 181 R HA 0.095 4.438 4.340 0.004 0.000 0.229 181 R C 2.491 178.968 176.300 0.295 0.000 1.110 181 R CA 0.674 56.955 56.100 0.302 0.000 0.988 181 R CB -0.292 30.299 30.300 0.485 0.000 0.871 181 R HN 0.419 nan 8.270 nan 0.000 0.458 182 I N 0.428 121.194 120.570 0.327 0.000 2.353 182 I HA -0.238 3.935 4.170 0.004 0.000 0.248 182 I C 2.259 178.567 176.117 0.318 0.000 1.119 182 I CA 0.658 62.148 61.300 0.317 0.000 1.417 182 I CB -0.163 37.999 38.000 0.270 0.000 1.078 182 I HN 0.126 nan 8.210 nan 0.000 0.421 183 L N 0.990 122.305 121.223 0.154 0.000 2.046 183 L HA -0.221 4.122 4.340 0.004 0.000 0.208 183 L C 1.926 178.876 176.870 0.134 0.000 1.077 183 L CA 1.999 56.865 54.840 0.045 0.000 0.747 183 L CB -0.758 41.287 42.059 -0.023 0.000 0.896 183 L HN 0.155 nan 8.230 nan 0.000 0.432 184 D N -1.119 119.372 120.400 0.152 0.000 2.123 184 D HA -0.274 4.368 4.640 0.004 0.000 0.196 184 D C 1.766 178.144 176.300 0.131 0.000 0.992 184 D CA 1.656 55.730 54.000 0.124 0.000 0.833 184 D CB -0.513 40.354 40.800 0.112 0.000 0.954 184 D HN 0.584 nan 8.370 nan 0.000 0.455 185 W N 0.495 121.798 121.300 0.005 0.000 2.355 185 W HA -0.247 4.416 4.660 0.004 0.000 0.309 185 W C 2.101 178.555 176.519 -0.108 0.000 1.206 185 W CA 1.358 58.651 57.345 -0.087 0.000 1.284 185 W CB -0.569 28.792 29.460 -0.166 0.000 1.145 185 W HN -0.024 nan 8.180 nan 0.000 0.502 186 Y N 0.513 120.957 120.300 0.240 0.000 2.293 186 Y HA -0.161 4.391 4.550 0.004 0.000 0.291 186 Y C 2.396 178.313 175.900 0.027 0.000 1.137 186 Y CA 2.000 60.179 58.100 0.132 0.000 1.202 186 Y CB -0.669 37.866 38.460 0.124 0.000 0.990 186 Y HN -0.108 nan 8.280 nan 0.000 0.537 187 K N -0.646 119.856 120.400 0.168 0.000 2.211 187 K HA -0.063 4.259 4.320 0.004 0.000 0.203 187 K C 2.095 178.686 176.600 -0.015 0.000 1.050 187 K CA 0.997 57.363 56.287 0.132 0.000 0.945 187 K CB -0.137 32.435 32.500 0.121 0.000 0.732 187 K HN 0.264 nan 8.250 nan 0.000 0.451 188 A N 0.800 123.537 122.820 -0.138 0.000 2.095 188 A HA 0.043 4.366 4.320 0.004 0.000 0.212 188 A C 1.158 178.524 177.584 -0.364 0.000 1.162 188 A CA 0.540 52.442 52.037 -0.225 0.000 0.753 188 A CB 0.216 19.075 19.000 -0.235 0.000 0.840 188 A HN 0.164 nan 8.150 nan 0.000 0.468 189 N N -0.268 118.086 118.700 -0.577 0.000 2.197 189 N HA 0.122 4.864 4.740 0.004 0.000 0.228 189 N C -0.780 174.468 175.510 -0.437 0.000 1.212 189 N CA 0.309 52.943 53.050 -0.693 0.000 0.883 189 N CB 1.168 38.777 38.487 -1.465 0.000 1.107 189 N HN 0.212 nan 8.380 nan 0.000 0.519 190 T N -0.482 113.944 114.554 -0.213 0.000 2.896 190 T HA 0.092 4.445 4.350 0.004 0.000 0.297 190 T C 0.723 175.426 174.700 0.005 0.000 1.108 190 T CA -0.495 61.584 62.100 -0.034 0.000 1.004 190 T CB 2.912 71.876 68.868 0.161 0.000 1.159 190 T HN -0.103 nan 8.240 nan 0.000 0.499 191 D N 1.282 121.692 120.400 0.017 0.000 2.097 191 D HA -0.066 4.577 4.640 0.004 0.000 0.195 191 D C 0.794 177.096 176.300 0.003 0.000 0.989 191 D CA 1.238 55.239 54.000 0.001 0.000 0.827 191 D CB 0.155 40.953 40.800 -0.003 0.000 0.966 191 D HN 0.353 nan 8.370 nan 0.000 0.456 192 K N 0.130 120.535 120.400 0.009 0.000 2.412 192 K HA -0.007 4.315 4.320 0.004 0.000 0.284 192 K C 0.343 176.938 176.600 -0.007 0.000 1.046 192 K CA 0.043 56.277 56.287 -0.089 0.000 0.999 192 K CB 0.452 32.810 32.500 -0.237 0.000 0.941 192 K HN -0.065 nan 8.250 nan 0.000 0.474 193 K N 2.854 123.234 120.400 -0.033 0.000 2.360 193 K HA 0.119 4.442 4.320 0.004 0.000 0.196 193 K C -0.297 176.369 176.600 0.110 0.000 1.049 193 K CA 0.508 56.847 56.287 0.087 0.000 1.049 193 K CB 0.803 33.329 32.500 0.044 0.000 0.881 193 K HN 0.612 nan 8.250 nan 0.000 0.542 194 E N 0.267 120.420 120.200 -0.077 0.000 2.222 194 E HA 0.383 4.736 4.350 0.004 0.000 0.267 194 E C -1.392 175.074 176.600 -0.223 0.000 0.884 194 E CA -0.706 55.683 56.400 -0.017 0.000 0.764 194 E CB 1.653 31.336 29.700 -0.028 0.000 1.169 194 E HN -0.113 nan 8.360 nan 0.000 0.413 195 Y N 0.239 120.551 120.300 0.020 0.000 2.442 195 Y HA 0.487 5.040 4.550 0.004 0.000 0.344 195 Y C 0.119 176.024 175.900 0.008 0.000 0.976 195 Y CA -1.052 57.055 58.100 0.011 0.000 1.040 195 Y CB 1.853 40.316 38.460 0.005 0.000 1.228 195 Y HN 0.579 nan 8.280 nan 0.000 0.451 196 A N 4.433 127.326 122.820 0.122 0.000 2.425 196 A HA 0.359 4.682 4.320 0.004 0.000 0.249 196 A C -1.736 175.902 177.584 0.091 0.000 1.084 196 A CA -1.234 50.849 52.037 0.076 0.000 0.781 196 A CB 0.145 19.168 19.000 0.040 0.000 1.019 196 A HN 0.658 nan 8.150 nan 0.000 0.490 197 P HA -0.298 nan 4.420 nan 0.000 0.217 197 P C 1.595 178.920 177.300 0.041 0.000 1.158 197 P CA 2.812 65.941 63.100 0.048 0.000 0.887 197 P CB 0.130 31.844 31.700 0.024 0.000 0.792 198 A N 0.028 122.868 122.820 0.033 0.000 2.070 198 A HA -0.203 4.120 4.320 0.004 0.000 0.220 198 A C 1.938 179.544 177.584 0.036 0.000 1.159 198 A CA 1.706 53.758 52.037 0.025 0.000 0.656 198 A CB -1.029 17.981 19.000 0.017 0.000 0.800 198 A HN 0.455 nan 8.150 nan 0.000 0.453 199 E N -0.471 119.768 120.200 0.065 0.000 2.481 199 E HA 0.031 4.384 4.350 0.004 0.000 0.198 199 E C -0.248 176.420 176.600 0.113 0.000 1.027 199 E CA -0.312 56.143 56.400 0.092 0.000 0.900 199 E CB -0.213 29.556 29.700 0.114 0.000 0.993 199 E HN 0.376 nan 8.360 nan 0.000 0.482 200 D N 2.679 123.119 120.400 0.067 0.000 2.472 200 D HA -0.014 4.629 4.640 0.004 0.000 0.248 200 D C -1.440 174.768 176.300 -0.153 0.000 1.174 200 D CA -1.648 52.315 54.000 -0.062 0.000 0.883 200 D CB 1.497 42.287 40.800 -0.016 0.000 1.149 200 D HN -0.053 nan 8.370 nan 0.000 0.488 201 P HA -0.105 nan 4.420 nan 0.000 0.216 201 P C 1.259 178.462 177.300 -0.162 0.000 1.150 201 P CA 1.404 64.282 63.100 -0.371 0.000 0.843 201 P CB 0.132 31.325 31.700 -0.846 0.000 0.787 202 G N -0.650 108.087 108.800 -0.105 0.000 2.408 202 G HA2 -0.191 3.771 3.960 0.004 0.000 0.217 202 G HA3 -0.191 3.771 3.960 0.004 0.000 0.217 202 G C 1.604 176.507 174.900 0.004 0.000 1.150 202 G CA 0.497 45.590 45.100 -0.011 0.000 0.776 202 G HN 0.167 nan 8.290 nan 0.000 0.542 203 V N 0.506 120.421 119.914 0.002 0.000 2.358 203 V HA -0.138 3.985 4.120 0.004 0.000 0.246 203 V C 3.008 179.112 176.094 0.016 0.000 1.047 203 V CA 1.306 63.622 62.300 0.026 0.000 1.035 203 V CB -0.168 31.672 31.823 0.027 0.000 0.658 203 V HN 0.240 nan 8.190 nan 0.000 0.452 204 V N -0.363 119.550 119.914 -0.003 0.000 2.343 204 V HA -0.255 3.868 4.120 0.004 0.000 0.247 204 V C 2.663 178.773 176.094 0.027 0.000 1.051 204 V CA 2.318 64.621 62.300 0.006 0.000 1.036 204 V CB -0.657 31.155 31.823 -0.018 0.000 0.654 204 V HN 0.624 nan 8.190 nan 0.000 0.451 205 S N -0.185 115.530 115.700 0.024 0.000 2.348 205 S HA -0.175 4.297 4.470 0.004 0.000 0.221 205 S C 1.984 176.626 174.600 0.071 0.000 1.033 205 S CA 2.052 60.285 58.200 0.055 0.000 1.010 205 S CB -0.222 63.012 63.200 0.058 0.000 0.891 205 S HN 0.334 nan 8.310 nan 0.000 0.442 206 V N 1.523 121.467 119.914 0.050 0.000 2.427 206 V HA -0.096 4.027 4.120 0.004 0.000 0.248 206 V C 2.667 178.815 176.094 0.090 0.000 1.051 206 V CA 2.019 64.349 62.300 0.050 0.000 1.048 206 V CB -1.021 30.824 31.823 0.037 0.000 0.666 206 V HN 0.483 nan 8.190 nan 0.000 0.456 207 S N -0.186 115.561 115.700 0.079 0.000 2.368 207 S HA -0.225 4.248 4.470 0.004 0.000 0.225 207 S C 1.916 176.625 174.600 0.182 0.000 1.030 207 S CA 1.682 59.945 58.200 0.105 0.000 0.999 207 S CB -0.280 62.957 63.200 0.060 0.000 0.844 207 S HN 0.720 nan 8.310 nan 0.000 0.459 208 E N 0.693 120.984 120.200 0.152 0.000 2.106 208 E HA -0.060 4.292 4.350 0.004 0.000 0.192 208 E C 1.990 178.764 176.600 0.289 0.000 0.984 208 E CA 0.899 57.408 56.400 0.183 0.000 0.806 208 E CB -0.275 29.491 29.700 0.109 0.000 0.750 208 E HN 0.481 nan 8.360 nan 0.000 0.458 209 I N 0.409 121.127 120.570 0.247 0.000 2.252 209 I HA -0.279 3.893 4.170 0.004 0.000 0.245 209 I C 2.441 178.649 176.117 0.153 0.000 1.102 209 I CA 1.067 62.487 61.300 0.201 0.000 1.385 209 I CB -0.272 37.715 38.000 -0.022 0.000 1.064 209 I HN 0.112 nan 8.210 nan 0.000 0.414 210 Y N 1.813 122.126 120.300 0.022 0.000 2.128 210 Y HA -0.330 4.223 4.550 0.004 0.000 0.284 210 Y C 2.755 178.739 175.900 0.140 0.000 1.154 210 Y CA 1.725 59.849 58.100 0.040 0.000 1.149 210 Y CB -0.197 38.287 38.460 0.040 0.000 0.976 210 Y HN 0.141 nan 8.280 nan 0.000 0.505 211 Q N -0.789 119.179 119.800 0.279 0.000 2.061 211 Q HA -0.271 4.071 4.340 0.004 0.000 0.204 211 Q C 2.197 178.251 176.000 0.090 0.000 0.984 211 Q CA 2.138 58.036 55.803 0.157 0.000 0.846 211 Q CB -1.197 27.681 28.738 0.232 0.000 0.902 211 Q HN 0.720 nan 8.270 nan 0.000 0.421 212 Y N 0.192 120.624 120.300 0.219 0.000 2.181 212 Y HA -0.296 4.257 4.550 0.004 0.000 0.288 212 Y C 1.973 178.148 175.900 0.458 0.000 1.146 212 Y CA 1.469 59.805 58.100 0.392 0.000 1.164 212 Y CB -0.278 38.533 38.460 0.585 0.000 0.982 212 Y HN 0.051 nan 8.280 nan 0.000 0.515 213 Y N 0.570 120.987 120.300 0.195 0.000 2.133 213 Y HA -0.206 4.346 4.550 0.004 0.000 0.287 213 Y C 2.342 178.188 175.900 -0.089 0.000 1.134 213 Y CA 1.602 59.783 58.100 0.136 0.000 1.133 213 Y CB -0.585 37.906 38.460 0.052 0.000 0.987 213 Y HN -0.002 nan 8.280 nan 0.000 0.502 214 K N 0.253 120.554 120.400 -0.165 0.000 2.097 214 K HA -0.183 4.139 4.320 0.004 0.000 0.205 214 K C 1.991 178.223 176.600 -0.613 0.000 1.050 214 K CA 1.219 57.294 56.287 -0.353 0.000 0.938 214 K CB -0.532 31.708 32.500 -0.433 0.000 0.718 214 K HN 0.465 nan 8.250 nan 0.000 0.442 215 E N 0.355 120.009 120.200 -0.910 0.000 2.153 215 E HA -0.183 4.169 4.350 0.004 0.000 0.194 215 E C 0.588 176.708 176.600 -0.801 0.000 0.988 215 E CA 1.110 56.837 56.400 -1.122 0.000 0.811 215 E CB 0.051 29.223 29.700 -0.880 0.000 0.746 215 E HN 0.470 nan 8.360 nan 0.000 0.466 216 H N -1.885 116.894 119.070 -0.485 0.000 2.542 216 H HA 0.297 4.855 4.556 0.004 0.000 0.283 216 H C 0.750 175.713 175.328 -0.609 0.000 1.059 216 H CA 0.429 56.149 56.048 -0.546 0.000 1.162 216 H CB 1.240 30.571 29.762 -0.719 0.000 1.539 216 H HN 0.279 nan 8.280 nan 0.000 0.543 217 G N 0.324 108.922 108.800 -0.338 0.000 2.179 217 G HA2 -0.354 3.609 3.960 0.004 0.000 0.257 217 G HA3 -0.354 3.609 3.960 0.004 0.000 0.257 217 G C -0.449 174.295 174.900 -0.259 0.000 1.010 217 G CA -0.155 44.791 45.100 -0.257 0.000 0.736 217 G HN 0.337 nan 8.290 nan 0.000 0.513 218 Y N 0.393 120.596 120.300 -0.162 0.000 2.425 218 Y HA 0.327 4.879 4.550 0.004 0.000 0.331 218 Y C 1.666 177.483 175.900 -0.139 0.000 1.157 218 Y CA 0.174 58.150 58.100 -0.208 0.000 1.372 218 Y CB 0.656 38.858 38.460 -0.431 0.000 1.253 218 Y HN 0.313 nan 8.280 nan 0.000 0.536 219 E N 0.699 120.925 120.200 0.044 0.000 2.489 219 E HA 0.006 4.359 4.350 0.004 0.000 0.193 219 E C -0.025 176.537 176.600 -0.064 0.000 1.057 219 E CA 0.147 56.533 56.400 -0.023 0.000 0.866 219 E CB 0.151 29.821 29.700 -0.050 0.000 0.916 219 E HN 0.601 nan 8.360 nan 0.000 0.500 220 T N 1.915 116.460 114.554 -0.016 0.000 2.871 220 T HA 0.031 4.384 4.350 0.004 0.000 0.296 220 T C 0.288 175.016 174.700 0.047 0.000 0.998 220 T CA -0.062 62.032 62.100 -0.011 0.000 1.162 220 T CB 1.097 70.024 68.868 0.100 0.000 0.947 220 T HN -0.165 nan 8.240 nan 0.000 0.536 221 V N 5.025 124.876 119.914 -0.105 0.000 2.572 221 V HA 0.094 4.216 4.120 0.004 0.000 0.291 221 V C 0.486 176.601 176.094 0.035 0.000 1.039 221 V CA -0.365 61.906 62.300 -0.047 0.000 1.055 221 V CB 0.964 32.718 31.823 -0.114 0.000 0.969 221 V HN 0.648 nan 8.190 nan 0.000 0.482 222 V N 7.054 127.002 119.914 0.057 0.000 2.348 222 V HA 0.393 4.515 4.120 0.004 0.000 0.270 222 V C 0.032 176.162 176.094 0.061 0.000 1.037 222 V CA -0.198 62.115 62.300 0.022 0.000 0.872 222 V CB 1.119 32.965 31.823 0.037 0.000 1.002 222 V HN 0.905 nan 8.190 nan 0.000 0.464 223 M N 5.121 124.745 119.600 0.040 0.000 2.018 223 M HA 0.598 5.080 4.480 0.004 0.000 0.311 223 M C 0.455 176.777 176.300 0.036 0.000 0.928 223 M CA -0.355 54.979 55.300 0.056 0.000 0.911 223 M CB 0.855 33.493 32.600 0.062 0.000 1.447 223 M HN 0.738 nan 8.290 nan 0.000 0.407 224 G N 3.245 112.087 108.800 0.070 0.000 2.432 224 G HA2 0.527 4.489 3.960 0.004 0.000 0.239 224 G HA3 0.527 4.489 3.960 0.004 0.000 0.239 224 G C -0.691 174.184 174.900 -0.041 0.000 1.291 224 G CA -0.052 45.077 45.100 0.049 0.000 0.863 224 G HN 0.884 nan 8.290 nan 0.000 0.560 225 A N 1.271 123.838 122.820 -0.423 0.000 2.527 225 A HA 0.863 5.186 4.320 0.004 0.000 0.293 225 A C 0.321 177.174 177.584 -1.219 0.000 1.117 225 A CA 0.143 51.768 52.037 -0.685 0.000 0.723 225 A CB 1.305 19.940 19.000 -0.608 0.000 1.313 225 A HN 2.444 nan 8.150 nan 0.000 0.411 226 S N -1.055 114.027 115.700 -1.031 0.000 3.393 226 S HA -0.060 4.413 4.470 0.004 0.000 0.655 226 S C -0.972 173.086 174.600 -0.904 0.000 0.634 226 S CA 0.458 58.175 58.200 -0.805 0.000 1.428 226 S CB -1.456 61.252 63.200 -0.821 0.000 0.998 226 S HN 1.340 nan 8.310 nan 0.000 0.915 227 F N 4.657 124.548 119.950 -0.098 0.000 2.563 227 F HA 0.664 5.193 4.527 0.004 0.000 0.316 227 F C 1.291 177.076 175.800 -0.025 0.000 1.076 227 F CA -1.066 56.901 58.000 -0.056 0.000 0.921 227 F CB 1.408 40.369 39.000 -0.064 0.000 1.209 227 F HN 0.363 nan 8.300 nan 0.000 0.462 228 R N 0.914 121.523 120.500 0.181 0.000 2.279 228 R HA 0.231 4.574 4.340 0.004 0.000 0.195 228 R C -0.673 175.685 176.300 0.096 0.000 0.905 228 R CA 0.139 56.305 56.100 0.110 0.000 1.044 228 R CB -0.248 30.103 30.300 0.086 0.000 1.056 228 R HN 0.876 nan 8.270 nan 0.000 0.535 229 N N -1.503 117.261 118.700 0.107 0.000 2.961 229 N HA 0.076 4.819 4.740 0.004 0.000 0.245 229 N C 0.595 176.112 175.510 0.012 0.000 1.404 229 N CA -0.689 52.392 53.050 0.053 0.000 0.880 229 N CB 0.385 38.901 38.487 0.048 0.000 1.461 229 N HN -0.111 nan 8.380 nan 0.000 0.510 230 I N -3.284 117.268 120.570 -0.030 0.000 2.756 230 I HA 0.157 4.329 4.170 0.004 0.000 0.262 230 I C 1.600 177.670 176.117 -0.078 0.000 1.225 230 I CA 1.188 62.437 61.300 -0.086 0.000 1.472 230 I CB -0.596 37.359 38.000 -0.075 0.000 1.094 230 I HN 0.669 nan 8.210 nan 0.000 0.454 231 G N 1.499 110.282 108.800 -0.028 0.000 2.422 231 G HA2 -0.213 3.749 3.960 0.004 0.000 0.218 231 G HA3 -0.213 3.749 3.960 0.004 0.000 0.218 231 G C 1.498 176.388 174.900 -0.017 0.000 1.146 231 G CA 0.869 45.959 45.100 -0.016 0.000 0.769 231 G HN 0.569 nan 8.290 nan 0.000 0.547 232 E N -0.001 120.206 120.200 0.011 0.000 2.106 232 E HA -0.043 4.310 4.350 0.004 0.000 0.192 232 E C 2.495 179.063 176.600 -0.053 0.000 0.984 232 E CA 0.538 56.976 56.400 0.062 0.000 0.806 232 E CB -0.121 29.724 29.700 0.242 0.000 0.750 232 E HN 0.496 nan 8.360 nan 0.000 0.458 233 I N 1.079 121.486 120.570 -0.273 0.000 2.179 233 I HA -0.278 3.894 4.170 0.004 0.000 0.242 233 I C 2.340 178.316 176.117 -0.234 0.000 1.088 233 I CA 1.062 62.075 61.300 -0.479 0.000 1.357 233 I CB -0.261 37.388 38.000 -0.585 0.000 1.051 233 I HN 0.106 nan 8.210 nan 0.000 0.409 234 L N 0.180 121.311 121.223 -0.152 0.000 2.083 234 L HA -0.196 4.147 4.340 0.004 0.000 0.209 234 L C 2.407 179.227 176.870 -0.083 0.000 1.083 234 L CA 1.096 55.879 54.840 -0.096 0.000 0.752 234 L CB -0.588 41.431 42.059 -0.066 0.000 0.899 234 L HN 0.209 nan 8.230 nan 0.000 0.433 235 E N 0.465 120.624 120.200 -0.068 0.000 2.409 235 E HA -0.100 4.253 4.350 0.004 0.000 0.198 235 E C 1.601 178.159 176.600 -0.070 0.000 1.024 235 E CA 0.797 57.165 56.400 -0.054 0.000 0.861 235 E CB 0.036 29.723 29.700 -0.021 0.000 0.788 235 E HN 0.435 nan 8.360 nan 0.000 0.521 236 L N -0.292 120.882 121.223 -0.083 0.000 2.857 236 L HA 0.419 4.761 4.340 0.004 0.000 0.249 236 L C 0.362 177.153 176.870 -0.132 0.000 1.172 236 L CA -0.405 54.376 54.840 -0.098 0.000 0.980 236 L CB 0.221 42.260 42.059 -0.032 0.000 1.299 236 L HN -0.023 nan 8.230 nan 0.000 0.535 237 A N 0.386 123.131 122.820 -0.125 0.000 2.548 237 A HA 0.398 4.721 4.320 0.004 0.000 0.247 237 A C 1.342 178.827 177.584 -0.165 0.000 1.067 237 A CA 1.082 53.059 52.037 -0.101 0.000 0.757 237 A CB -0.202 18.741 19.000 -0.095 0.000 0.996 237 A HN 0.621 nan 8.150 nan 0.000 0.504 238 G N 0.670 109.423 108.800 -0.078 0.000 2.284 238 G HA2 -0.187 3.775 3.960 0.004 0.000 0.201 238 G HA3 -0.187 3.775 3.960 0.004 0.000 0.201 238 G C 0.659 175.480 174.900 -0.131 0.000 0.998 238 G CA 0.040 45.083 45.100 -0.094 0.000 0.651 238 G HN 1.458 nan 8.290 nan 0.000 0.489 239 C N 2.022 121.211 119.300 -0.187 0.000 2.679 239 C HA 0.405 4.868 4.460 0.004 0.000 0.417 239 C C 2.109 177.140 174.990 0.069 0.000 1.302 239 C CA 0.694 59.630 59.018 -0.137 0.000 1.973 239 C CB -0.110 27.584 27.740 -0.076 0.000 2.715 239 C HN 0.525 nan 8.230 nan 0.000 0.628 240 D N 2.015 122.531 120.400 0.195 0.000 2.154 240 D HA -0.113 4.530 4.640 0.004 0.000 0.190 240 D C 0.902 177.263 176.300 0.102 0.000 1.003 240 D CA 1.719 55.815 54.000 0.160 0.000 0.849 240 D CB 0.043 40.932 40.800 0.149 0.000 0.942 240 D HN 0.682 nan 8.370 nan 0.000 0.446 241 R N -1.301 119.252 120.500 0.089 0.000 2.764 241 R HA 0.701 5.043 4.340 0.004 0.000 0.270 241 R C -0.969 175.375 176.300 0.073 0.000 1.014 241 R CA -0.733 55.410 56.100 0.073 0.000 0.904 241 R CB 1.994 32.340 30.300 0.077 0.000 1.236 241 R HN -0.089 nan 8.270 nan 0.000 0.466 242 L N 0.467 121.729 121.223 0.066 0.000 2.470 242 L HA 0.378 4.721 4.340 0.004 0.000 0.268 242 L C -0.713 176.216 176.870 0.098 0.000 0.964 242 L CA -0.673 54.229 54.840 0.103 0.000 0.839 242 L CB 2.596 44.669 42.059 0.024 0.000 1.276 242 L HN 0.576 nan 8.230 nan 0.000 0.403 243 T N 4.441 119.084 114.554 0.147 0.000 2.749 243 T HA 0.733 5.085 4.350 0.004 0.000 0.287 243 T C -0.571 174.227 174.700 0.163 0.000 0.970 243 T CA -0.154 62.005 62.100 0.097 0.000 0.980 243 T CB 0.104 69.000 68.868 0.046 0.000 0.924 243 T HN 0.341 nan 8.240 nan 0.000 0.456 244 I N 3.787 124.408 120.570 0.085 0.000 2.569 244 I HA 0.604 4.777 4.170 0.004 0.000 0.296 244 I C 0.540 176.669 176.117 0.019 0.000 1.028 244 I CA -1.409 59.937 61.300 0.077 0.000 1.082 244 I CB 1.935 39.896 38.000 -0.064 0.000 1.264 244 I HN 0.671 nan 8.210 nan 0.000 0.429 245 A N 6.264 129.107 122.820 0.038 0.000 2.445 245 A HA 0.367 4.690 4.320 0.004 0.000 0.242 245 A C -1.773 175.788 177.584 -0.040 0.000 1.075 245 A CA -0.952 51.093 52.037 0.015 0.000 0.777 245 A CB -0.210 18.810 19.000 0.034 0.000 1.013 245 A HN 0.600 nan 8.150 nan 0.000 0.493 246 P HA -0.238 nan 4.420 nan 0.000 0.216 246 P C 1.645 178.913 177.300 -0.053 0.000 1.154 246 P CA 2.488 65.577 63.100 -0.018 0.000 0.865 246 P CB 0.121 31.884 31.700 0.105 0.000 0.789 247 A N -0.868 121.946 122.820 -0.011 0.000 1.908 247 A HA -0.174 4.149 4.320 0.004 0.000 0.218 247 A C 2.173 179.730 177.584 -0.045 0.000 1.181 247 A CA 1.538 53.572 52.037 -0.006 0.000 0.627 247 A CB -1.586 17.422 19.000 0.013 0.000 0.818 247 A HN 0.146 nan 8.150 nan 0.000 0.445 248 L N -1.231 119.952 121.223 -0.067 0.000 2.240 248 L HA -0.059 4.284 4.340 0.004 0.000 0.211 248 L C 2.308 179.073 176.870 -0.175 0.000 1.106 248 L CA 0.131 54.916 54.840 -0.092 0.000 0.793 248 L CB -0.364 41.654 42.059 -0.068 0.000 0.927 248 L HN 0.263 nan 8.230 nan 0.000 0.446 249 L N 0.418 121.468 121.223 -0.289 0.000 2.083 249 L HA -0.208 4.135 4.340 0.004 0.000 0.209 249 L C 2.550 179.140 176.870 -0.466 0.000 1.083 249 L CA 1.702 56.225 54.840 -0.528 0.000 0.752 249 L CB -0.824 40.628 42.059 -1.011 0.000 0.899 249 L HN 0.205 nan 8.230 nan 0.000 0.433 250 K N -0.396 119.834 120.400 -0.283 0.000 2.026 250 K HA -0.196 4.127 4.320 0.004 0.000 0.208 250 K C 1.944 178.540 176.600 -0.008 0.000 1.048 250 K CA 1.545 57.833 56.287 0.001 0.000 0.929 250 K CB -0.015 32.541 32.500 0.094 0.000 0.713 250 K HN 0.349 nan 8.250 nan 0.000 0.439 251 E N 0.568 120.743 120.200 -0.042 0.000 2.077 251 E HA -0.191 4.162 4.350 0.004 0.000 0.193 251 E C 2.104 178.681 176.600 -0.038 0.000 0.989 251 E CA 1.261 57.643 56.400 -0.030 0.000 0.800 251 E CB -0.052 29.627 29.700 -0.035 0.000 0.746 251 E HN 0.311 nan 8.360 nan 0.000 0.452 252 L N 0.291 121.471 121.223 -0.072 0.000 2.046 252 L HA -0.160 4.183 4.340 0.004 0.000 0.208 252 L C 2.525 179.377 176.870 -0.030 0.000 1.077 252 L CA 0.992 55.792 54.840 -0.066 0.000 0.747 252 L CB -0.396 41.600 42.059 -0.105 0.000 0.896 252 L HN 0.139 nan 8.230 nan 0.000 0.432 253 A N -0.424 122.389 122.820 -0.011 0.000 2.067 253 A HA -0.148 4.174 4.320 0.004 0.000 0.219 253 A C 1.939 179.546 177.584 0.039 0.000 1.158 253 A CA 1.230 53.293 52.037 0.043 0.000 0.661 253 A CB -0.278 18.805 19.000 0.139 0.000 0.801 253 A HN 0.493 nan 8.150 nan 0.000 0.452 254 E N 0.277 120.494 120.200 0.027 0.000 2.474 254 E HA 0.056 4.408 4.350 0.004 0.000 0.195 254 E C -0.014 176.592 176.600 0.011 0.000 1.039 254 E CA 0.280 56.694 56.400 0.023 0.000 0.881 254 E CB 0.257 29.973 29.700 0.026 0.000 0.970 254 E HN 0.593 nan 8.360 nan 0.000 0.486 255 S N 1.224 116.925 115.700 0.003 0.000 2.429 255 S HA 0.296 4.768 4.470 0.004 0.000 0.302 255 S C -0.042 174.558 174.600 -0.000 0.000 1.115 255 S CA -0.939 57.260 58.200 -0.001 0.000 1.095 255 S CB 1.851 65.046 63.200 -0.008 0.000 0.987 255 S HN -0.108 nan 8.310 nan 0.000 0.474 256 E N 1.517 121.718 120.200 0.002 0.000 2.349 256 E HA 0.647 5.000 4.350 0.004 0.000 0.262 256 E C 0.526 177.127 176.600 0.002 0.000 1.088 256 E CA 0.220 56.622 56.400 0.002 0.000 0.899 256 E CB 1.248 30.950 29.700 0.003 0.000 1.044 256 E HN 1.245 nan 8.360 nan 0.000 0.420 257 G N -0.113 108.689 108.800 0.003 0.000 2.841 257 G HA2 0.246 4.208 3.960 0.004 0.000 0.684 257 G HA3 0.246 4.208 3.960 0.004 0.000 0.684 257 G C -0.583 174.324 174.900 0.011 0.000 1.273 257 G CA -0.472 44.632 45.100 0.006 0.000 0.811 257 G HN 0.594 nan 8.290 nan 0.000 0.631 258 A N 1.640 124.471 122.820 0.018 0.000 2.304 258 A HA 0.905 5.228 4.320 0.004 0.000 0.271 258 A C 0.866 178.480 177.584 0.050 0.000 1.091 258 A CA 0.186 52.243 52.037 0.033 0.000 0.812 258 A CB 0.387 19.409 19.000 0.035 0.000 1.056 258 A HN 2.128 nan 8.150 nan 0.000 0.489 259 I N -1.854 118.773 120.570 0.094 0.000 3.067 259 I HA 0.758 4.931 4.170 0.004 0.000 0.312 259 I C -0.303 175.902 176.117 0.147 0.000 1.073 259 I CA -0.962 60.395 61.300 0.095 0.000 1.016 259 I CB 2.137 40.188 38.000 0.085 0.000 1.227 259 I HN 0.832 nan 8.210 nan 0.000 0.456 260 E N 2.510 122.718 120.200 0.015 0.000 2.221 260 E HA 0.427 4.779 4.350 0.004 0.000 0.268 260 E C -0.843 175.524 176.600 -0.388 0.000 0.933 260 E CA -1.075 55.257 56.400 -0.113 0.000 0.809 260 E CB 1.953 31.604 29.700 -0.082 0.000 1.190 260 E HN 0.622 nan 8.360 nan 0.000 0.406 261 R N 1.189 121.237 120.500 -0.753 0.000 2.491 261 R HA 0.054 4.397 4.340 0.004 0.000 0.283 261 R C 0.275 176.358 176.300 -0.362 0.000 1.072 261 R CA -0.076 55.537 56.100 -0.811 0.000 1.048 261 R CB 0.544 30.332 30.300 -0.853 0.000 0.983 261 R HN 0.539 nan 8.270 nan 0.000 0.450 262 K N 3.670 123.903 120.400 -0.278 0.000 2.367 262 K HA 0.174 4.497 4.320 0.004 0.000 0.198 262 K C 0.251 176.760 176.600 -0.152 0.000 1.132 262 K CA 0.520 56.703 56.287 -0.173 0.000 0.941 262 K CB 0.392 32.809 32.500 -0.138 0.000 1.052 262 K HN 0.506 nan 8.250 nan 0.000 0.507 263 L N 2.273 123.364 121.223 -0.219 0.000 2.257 263 L HA 0.264 4.607 4.340 0.004 0.000 0.290 263 L C -0.465 176.319 176.870 -0.143 0.000 1.044 263 L CA -0.202 54.470 54.840 -0.280 0.000 0.810 263 L CB 1.431 43.085 42.059 -0.675 0.000 1.193 263 L HN -0.042 nan 8.230 nan 0.000 0.425 264 S N 1.967 117.731 115.700 0.107 0.000 2.550 264 S HA 0.504 4.977 4.470 0.004 0.000 0.270 264 S C -1.773 173.045 174.600 0.363 0.000 1.145 264 S CA -0.622 57.728 58.200 0.250 0.000 0.852 264 S CB 2.133 65.384 63.200 0.086 0.000 1.119 264 S HN 0.401 nan 8.310 nan 0.000 0.465 265 Y N 1.776 122.193 120.300 0.194 0.000 2.322 265 Y HA 0.442 4.995 4.550 0.004 0.000 0.324 265 Y C 0.766 176.694 175.900 0.047 0.000 1.027 265 Y CA -0.633 57.525 58.100 0.097 0.000 1.179 265 Y CB 1.308 39.787 38.460 0.032 0.000 1.136 265 Y HN 0.759 nan 8.280 nan 0.000 0.449 266 T N 0.690 114.922 114.554 -0.536 0.000 3.054 266 T HA 0.385 4.738 4.350 0.004 0.000 0.255 266 T C 0.915 175.306 174.700 -0.515 0.000 1.035 266 T CA 0.283 62.149 62.100 -0.389 0.000 0.941 266 T CB 0.078 68.828 68.868 -0.198 0.000 1.026 266 T HN 0.704 nan 8.240 nan 0.000 0.533 267 G N 0.690 108.882 108.800 -1.014 0.000 2.489 267 G HA2 0.513 4.475 3.960 0.004 0.000 0.271 267 G HA3 0.513 4.475 3.960 0.004 0.000 0.271 267 G C -0.591 174.154 174.900 -0.259 0.000 1.427 267 G CA -0.720 44.035 45.100 -0.575 0.000 1.057 267 G HN 0.454 nan 8.290 nan 0.000 0.532 268 E N -1.544 118.635 120.200 -0.035 0.000 2.227 268 E HA 0.393 4.746 4.350 0.004 0.000 0.268 268 E C -0.448 176.225 176.600 0.121 0.000 0.990 268 E CA -0.712 55.713 56.400 0.041 0.000 0.856 268 E CB 2.153 31.852 29.700 -0.002 0.000 1.159 268 E HN 0.110 nan 8.360 nan 0.000 0.401 269 V N 2.716 122.660 119.914 0.049 0.000 2.655 269 V HA 0.013 4.135 4.120 0.004 0.000 0.300 269 V C 0.230 176.262 176.094 -0.103 0.000 1.044 269 V CA 0.398 62.667 62.300 -0.051 0.000 1.095 269 V CB 0.406 32.177 31.823 -0.086 0.000 0.952 269 V HN 0.561 nan 8.190 nan 0.000 0.485 270 K N 2.752 123.022 120.400 -0.217 0.000 2.185 270 K HA 0.765 5.088 4.320 0.004 0.000 0.240 270 K C -0.067 176.455 176.600 -0.130 0.000 0.983 270 K CA -0.618 55.559 56.287 -0.184 0.000 0.873 270 K CB 1.495 33.834 32.500 -0.269 0.000 1.118 270 K HN 0.770 nan 8.250 nan 0.000 0.441 271 A N 1.666 124.461 122.820 -0.042 0.000 2.445 271 A HA 0.140 4.462 4.320 0.004 0.000 0.242 271 A C -0.204 177.431 177.584 0.085 0.000 1.075 271 A CA -0.045 51.990 52.037 -0.003 0.000 0.777 271 A CB 0.113 19.117 19.000 0.007 0.000 1.013 271 A HN 0.646 nan 8.150 nan 0.000 0.493 272 R N 1.841 122.354 120.500 0.023 0.000 2.459 272 R HA 0.428 4.771 4.340 0.004 0.000 0.281 272 R C -1.883 174.442 176.300 0.042 0.000 1.050 272 R CA -1.217 54.888 56.100 0.009 0.000 1.055 272 R CB 0.235 30.485 30.300 -0.082 0.000 1.045 272 R HN 0.710 nan 8.270 nan 0.000 0.495 273 P HA 0.215 nan 4.420 nan 0.000 0.293 273 P C -0.876 176.470 177.300 0.077 0.000 1.304 273 P CA -0.576 62.572 63.100 0.080 0.000 0.767 273 P CB 0.484 32.251 31.700 0.111 0.000 1.247 274 A N 0.379 123.245 122.820 0.075 0.000 2.366 274 A HA 0.217 4.539 4.320 0.004 0.000 0.249 274 A C 0.568 178.202 177.584 0.084 0.000 1.084 274 A CA -0.367 51.711 52.037 0.069 0.000 0.794 274 A CB -0.201 18.836 19.000 0.061 0.000 1.034 274 A HN 0.449 nan 8.150 nan 0.000 0.491 275 R N 0.234 120.782 120.500 0.080 0.000 2.590 275 R HA 0.219 4.561 4.340 0.004 0.000 0.274 275 R C 0.018 176.386 176.300 0.113 0.000 1.061 275 R CA -0.104 56.051 56.100 0.092 0.000 1.081 275 R CB 0.518 30.866 30.300 0.081 0.000 0.984 275 R HN 0.723 nan 8.270 nan 0.000 0.448 276 I N 1.973 122.627 120.570 0.140 0.000 2.575 276 I HA 0.002 4.174 4.170 0.004 0.000 0.285 276 I C 0.668 176.906 176.117 0.202 0.000 1.085 276 I CA 0.189 61.589 61.300 0.168 0.000 1.403 276 I CB 0.998 39.122 38.000 0.207 0.000 1.409 276 I HN 0.726 nan 8.210 nan 0.000 0.557 277 T N 1.803 116.432 114.554 0.125 0.000 2.881 277 T HA 0.207 4.559 4.350 0.004 0.000 0.278 277 T C 0.884 175.475 174.700 -0.182 0.000 0.982 277 T CA -0.483 61.652 62.100 0.058 0.000 0.989 277 T CB 1.466 70.344 68.868 0.018 0.000 1.058 277 T HN 0.776 nan 8.240 nan 0.000 0.529 278 E N 0.417 120.321 120.200 -0.492 0.000 2.085 278 E HA -0.163 4.190 4.350 0.004 0.000 0.194 278 E C 2.070 178.391 176.600 -0.466 0.000 0.994 278 E CA 1.470 57.187 56.400 -1.138 0.000 0.801 278 E CB -0.304 28.772 29.700 -1.040 0.000 0.743 278 E HN 0.668 nan 8.360 nan 0.000 0.453 279 S N 0.622 116.192 115.700 -0.217 0.000 2.368 279 S HA -0.168 4.304 4.470 0.004 0.000 0.225 279 S C 1.698 176.315 174.600 0.028 0.000 1.030 279 S CA 1.431 59.588 58.200 -0.071 0.000 0.999 279 S CB -0.229 62.944 63.200 -0.045 0.000 0.844 279 S HN 0.361 nan 8.310 nan 0.000 0.459 280 E N 0.205 120.427 120.200 0.036 0.000 2.106 280 E HA -0.103 4.249 4.350 0.004 0.000 0.192 280 E C 1.794 178.491 176.600 0.162 0.000 0.984 280 E CA 0.896 57.370 56.400 0.123 0.000 0.806 280 E CB -0.236 29.527 29.700 0.106 0.000 0.750 280 E HN 0.564 nan 8.360 nan 0.000 0.458 281 F N 1.791 121.713 119.950 -0.046 0.000 2.102 281 F HA -0.180 4.350 4.527 0.004 0.000 0.298 281 F C 1.918 177.730 175.800 0.020 0.000 1.105 281 F CA 1.344 59.337 58.000 -0.012 0.000 1.239 281 F CB -0.153 38.784 39.000 -0.105 0.000 0.991 281 F HN -0.111 nan 8.300 nan 0.000 0.474 282 L N -0.572 120.652 121.223 0.000 0.000 2.046 282 L HA -0.253 4.090 4.340 0.004 0.000 0.208 282 L C 2.568 179.403 176.870 -0.058 0.000 1.077 282 L CA 1.533 56.339 54.840 -0.055 0.000 0.747 282 L CB -1.069 41.012 42.059 0.037 0.000 0.896 282 L HN 0.513 nan 8.230 nan 0.000 0.432 283 W N 1.355 122.599 121.300 -0.093 0.000 2.354 283 W HA -0.232 4.430 4.660 0.004 0.000 0.315 283 W C 2.312 178.777 176.519 -0.090 0.000 1.206 283 W CA 1.727 59.027 57.345 -0.074 0.000 1.290 283 W CB -0.216 29.214 29.460 -0.050 0.000 1.152 283 W HN 0.265 nan 8.180 nan 0.000 0.489 284 Q N -1.049 118.683 119.800 -0.113 0.000 2.079 284 Q HA -0.283 4.060 4.340 0.004 0.000 0.200 284 Q C 2.133 177.969 176.000 -0.273 0.000 0.974 284 Q CA 2.036 57.739 55.803 -0.166 0.000 0.840 284 Q CB -0.642 28.112 28.738 0.026 0.000 0.898 284 Q HN 0.398 nan 8.270 nan 0.000 0.430 285 H N 1.116 119.921 119.070 -0.442 0.000 2.321 285 H HA -0.031 4.527 4.556 0.004 0.000 0.300 285 H C 1.468 176.578 175.328 -0.364 0.000 1.087 285 H CA 1.555 57.331 56.048 -0.452 0.000 1.319 285 H CB 0.071 29.409 29.762 -0.707 0.000 1.379 285 H HN 0.148 nan 8.280 nan 0.000 0.501 286 N N 0.315 118.765 118.700 -0.416 0.000 2.571 286 N HA -0.093 4.650 4.740 0.004 0.000 0.189 286 N C 1.059 176.264 175.510 -0.509 0.000 1.154 286 N CA 0.312 53.100 53.050 -0.436 0.000 0.907 286 N CB 0.150 38.452 38.487 -0.307 0.000 0.977 286 N HN 0.544 nan 8.380 nan 0.000 0.449 287 Q N 0.292 119.758 119.800 -0.557 0.000 2.389 287 Q HA -0.009 4.333 4.340 0.004 0.000 0.204 287 Q C -0.113 175.677 176.000 -0.350 0.000 0.944 287 Q CA 0.519 56.026 55.803 -0.493 0.000 0.908 287 Q CB 0.125 28.588 28.738 -0.459 0.000 1.002 287 Q HN 0.227 nan 8.270 nan 0.000 0.493 288 D N 0.488 120.653 120.400 -0.391 0.000 2.443 288 D HA 0.135 4.778 4.640 0.004 0.000 0.221 288 D C -1.929 174.095 176.300 -0.460 0.000 1.097 288 D CA -2.128 51.645 54.000 -0.378 0.000 0.865 288 D CB 1.629 42.209 40.800 -0.367 0.000 1.034 288 D HN -0.111 nan 8.370 nan 0.000 0.511 289 P HA -0.170 nan 4.420 nan 0.000 0.216 289 P C 1.646 178.524 177.300 -0.703 0.000 1.153 289 P CA 0.831 63.693 63.100 -0.396 0.000 0.858 289 P CB 0.133 31.718 31.700 -0.193 0.000 0.789 290 M N -0.209 118.639 119.600 -1.254 0.000 2.099 290 M HA -0.106 4.376 4.480 0.004 0.000 0.262 290 M C 1.936 177.642 176.300 -0.991 0.000 1.067 290 M CA 2.326 56.520 55.300 -1.843 0.000 1.124 290 M CB -1.272 30.281 32.600 -1.746 0.000 1.353 290 M HN -0.100 nan 8.290 nan 0.000 0.410 291 A N -0.156 122.263 122.820 -0.669 0.000 1.933 291 A HA -0.102 4.221 4.320 0.004 0.000 0.218 291 A C 2.230 179.549 177.584 -0.442 0.000 1.175 291 A CA 1.936 53.696 52.037 -0.461 0.000 0.628 291 A CB -1.146 17.633 19.000 -0.370 0.000 0.814 291 A HN 0.413 nan 8.150 nan 0.000 0.444 292 V N 0.617 120.227 119.914 -0.506 0.000 2.255 292 V HA -0.277 3.845 4.120 0.004 0.000 0.247 292 V C 2.260 178.242 176.094 -0.187 0.000 1.051 292 V CA 2.448 64.572 62.300 -0.293 0.000 1.018 292 V CB -0.855 30.800 31.823 -0.279 0.000 0.641 292 V HN 0.515 nan 8.190 nan 0.000 0.445 293 D N -0.163 120.089 120.400 -0.247 0.000 2.078 293 D HA -0.125 4.518 4.640 0.004 0.000 0.193 293 D C 2.289 178.456 176.300 -0.221 0.000 0.990 293 D CA 1.071 54.980 54.000 -0.151 0.000 0.827 293 D CB -0.332 40.462 40.800 -0.010 0.000 0.975 293 D HN 0.237 nan 8.370 nan 0.000 0.451 294 K N 0.355 120.482 120.400 -0.455 0.000 2.097 294 K HA -0.094 4.229 4.320 0.004 0.000 0.206 294 K C 2.116 178.400 176.600 -0.526 0.000 1.049 294 K CA 0.254 56.126 56.287 -0.693 0.000 0.933 294 K CB -0.664 30.935 32.500 -1.503 0.000 0.717 294 K HN 0.165 nan 8.250 nan 0.000 0.442 295 L N 1.042 122.083 121.223 -0.302 0.000 2.005 295 L HA -0.071 4.272 4.340 0.004 0.000 0.207 295 L C 2.188 179.072 176.870 0.022 0.000 1.072 295 L CA 2.094 56.961 54.840 0.045 0.000 0.744 295 L CB -0.935 41.248 42.059 0.207 0.000 0.895 295 L HN 0.127 nan 8.230 nan 0.000 0.433 296 A N -0.813 122.027 122.820 0.032 0.000 1.902 296 A HA -0.266 4.056 4.320 0.004 0.000 0.217 296 A C 2.347 179.939 177.584 0.013 0.000 1.181 296 A CA 1.823 53.905 52.037 0.076 0.000 0.623 296 A CB -0.790 18.251 19.000 0.067 0.000 0.818 296 A HN 0.656 nan 8.150 nan 0.000 0.443 297 E N -0.527 119.641 120.200 -0.054 0.000 2.072 297 E HA -0.112 4.241 4.350 0.004 0.000 0.191 297 E C 2.085 178.613 176.600 -0.121 0.000 0.985 297 E CA 1.018 57.374 56.400 -0.074 0.000 0.801 297 E CB -0.441 29.204 29.700 -0.092 0.000 0.750 297 E HN 0.501 nan 8.360 nan 0.000 0.452 298 G N 1.291 109.989 108.800 -0.169 0.000 2.442 298 G HA2 -0.242 3.721 3.960 0.004 0.000 0.219 298 G HA3 -0.242 3.721 3.960 0.004 0.000 0.219 298 G C 1.591 176.276 174.900 -0.360 0.000 1.141 298 G CA 0.882 45.785 45.100 -0.328 0.000 0.763 298 G HN 0.258 nan 8.290 nan 0.000 0.554 299 I N -0.063 120.437 120.570 -0.115 0.000 2.252 299 I HA -0.118 4.054 4.170 0.004 0.000 0.245 299 I C 3.047 179.190 176.117 0.044 0.000 1.102 299 I CA 0.758 62.064 61.300 0.009 0.000 1.385 299 I CB -0.192 37.824 38.000 0.027 0.000 1.064 299 I HN 0.087 nan 8.210 nan 0.000 0.414 300 R N 0.969 121.481 120.500 0.021 0.000 2.083 300 R HA -0.181 4.162 4.340 0.004 0.000 0.237 300 R C 2.309 178.628 176.300 0.031 0.000 1.137 300 R CA 1.442 57.566 56.100 0.039 0.000 0.951 300 R CB -0.299 30.015 30.300 0.023 0.000 0.851 300 R HN 0.364 nan 8.270 nan 0.000 0.434 301 K N -0.310 120.070 120.400 -0.034 0.000 2.057 301 K HA -0.104 4.219 4.320 0.004 0.000 0.207 301 K C 1.945 178.612 176.600 0.112 0.000 1.049 301 K CA 1.204 57.482 56.287 -0.015 0.000 0.931 301 K CB -0.143 32.291 32.500 -0.109 0.000 0.714 301 K HN 0.043 nan 8.250 nan 0.000 0.440 302 F N 1.061 121.038 119.950 0.046 0.000 2.234 302 F HA -0.085 4.445 4.527 0.005 0.000 0.299 302 F C 2.449 178.271 175.800 0.036 0.000 1.087 302 F CA 0.639 58.664 58.000 0.042 0.000 1.340 302 F CB -1.005 38.016 39.000 0.035 0.000 1.031 302 F HN 0.016 nan 8.300 nan 0.000 0.500 303 A N 0.230 123.186 122.820 0.226 0.000 1.898 303 A HA -0.115 4.207 4.320 0.004 0.000 0.216 303 A C 2.344 179.995 177.584 0.110 0.000 1.181 303 A CA 1.329 53.450 52.037 0.140 0.000 0.620 303 A CB -0.988 18.081 19.000 0.114 0.000 0.819 303 A HN 0.327 nan 8.150 nan 0.000 0.442 304 I N -0.049 120.584 120.570 0.105 0.000 2.226 304 I HA -0.242 3.930 4.170 0.004 0.000 0.245 304 I C 1.715 177.884 176.117 0.087 0.000 1.100 304 I CA 1.546 62.895 61.300 0.082 0.000 1.374 304 I CB -0.434 37.607 38.000 0.068 0.000 1.057 304 I HN 0.240 nan 8.210 nan 0.000 0.413 305 D N 0.099 120.569 120.400 0.117 0.000 2.178 305 D HA -0.204 4.439 4.640 0.004 0.000 0.202 305 D C 2.055 178.404 176.300 0.082 0.000 0.974 305 D CA 0.931 54.995 54.000 0.108 0.000 0.841 305 D CB -0.171 40.719 40.800 0.150 0.000 0.953 305 D HN 0.264 nan 8.370 nan 0.000 0.478 306 Q N 1.083 120.933 119.800 0.084 0.000 2.050 306 Q HA -0.144 4.199 4.340 0.004 0.000 0.202 306 Q C 1.765 177.794 176.000 0.049 0.000 0.980 306 Q CA 1.519 57.355 55.803 0.055 0.000 0.840 306 Q CB -0.077 28.694 28.738 0.054 0.000 0.898 306 Q HN 0.285 nan 8.270 nan 0.000 0.424 307 E N -0.149 120.083 120.200 0.054 0.000 2.077 307 E HA -0.188 4.165 4.350 0.004 0.000 0.193 307 E C 1.956 178.581 176.600 0.042 0.000 0.989 307 E CA 1.264 57.691 56.400 0.046 0.000 0.800 307 E CB -0.020 29.708 29.700 0.047 0.000 0.746 307 E HN 0.295 nan 8.360 nan 0.000 0.452 308 K N 0.561 120.989 120.400 0.046 0.000 2.097 308 K HA -0.117 4.206 4.320 0.004 0.000 0.206 308 K C 2.240 178.863 176.600 0.039 0.000 1.049 308 K CA 0.717 57.029 56.287 0.042 0.000 0.933 308 K CB -0.115 32.413 32.500 0.046 0.000 0.717 308 K HN 0.160 nan 8.250 nan 0.000 0.442 309 L N 1.382 122.629 121.223 0.040 0.000 2.056 309 L HA -0.197 4.146 4.340 0.004 0.000 0.207 309 L C 2.041 178.930 176.870 0.032 0.000 1.078 309 L CA 1.510 56.371 54.840 0.036 0.000 0.749 309 L CB -0.100 41.979 42.059 0.033 0.000 0.901 309 L HN 0.234 nan 8.230 nan 0.000 0.433 310 E N -0.459 119.760 120.200 0.031 0.000 2.110 310 E HA -0.247 4.106 4.350 0.004 0.000 0.193 310 E C 2.070 178.687 176.600 0.028 0.000 0.988 310 E CA 0.726 57.143 56.400 0.029 0.000 0.804 310 E CB 0.031 29.748 29.700 0.029 0.000 0.745 310 E HN 0.252 nan 8.360 nan 0.000 0.458 311 K N 1.051 121.468 120.400 0.029 0.000 1.985 311 K HA -0.144 4.178 4.320 0.004 0.000 0.210 311 K C 2.113 178.728 176.600 0.026 0.000 1.047 311 K CA 1.223 57.526 56.287 0.026 0.000 0.932 311 K CB -0.450 32.066 32.500 0.027 0.000 0.716 311 K HN 0.160 nan 8.250 nan 0.000 0.439 312 M N 0.457 120.074 119.600 0.028 0.000 2.082 312 M HA -0.215 4.267 4.480 0.004 0.000 0.258 312 M C 1.764 178.080 176.300 0.027 0.000 1.069 312 M CA 1.575 56.892 55.300 0.028 0.000 1.102 312 M CB -0.031 32.587 32.600 0.031 0.000 1.336 312 M HN 0.011 nan 8.290 nan 0.000 0.404 313 I N 0.151 120.738 120.570 0.028 0.000 2.315 313 I HA -0.135 4.038 4.170 0.004 0.000 0.248 313 I C 2.622 178.755 176.117 0.026 0.000 1.117 313 I CA 1.498 62.816 61.300 0.029 0.000 1.404 313 I CB -2.252 35.767 38.000 0.031 0.000 1.071 313 I HN 0.430 nan 8.210 nan 0.000 0.419 314 G N 0.883 109.697 108.800 0.024 0.000 2.422 314 G HA2 -0.221 3.741 3.960 0.004 0.000 0.218 314 G HA3 -0.221 3.741 3.960 0.004 0.000 0.218 314 G C 1.154 176.065 174.900 0.019 0.000 1.146 314 G CA 0.593 45.705 45.100 0.021 0.000 0.769 314 G HN 0.338 nan 8.290 nan 0.000 0.547 315 D N 0.130 120.542 120.400 0.019 0.000 2.378 315 D HA 0.037 4.680 4.640 0.004 0.000 0.227 315 D C 2.051 178.361 176.300 0.017 0.000 1.012 315 D CA 0.297 54.308 54.000 0.017 0.000 0.905 315 D CB 0.238 41.049 40.800 0.018 0.000 0.895 315 D HN 0.340 nan 8.370 nan 0.000 0.532 316 L N -0.131 121.104 121.223 0.020 0.000 2.693 316 L HA 0.211 4.553 4.340 0.004 0.000 0.235 316 L C 0.928 177.809 176.870 0.018 0.000 1.127 316 L CA -0.004 54.847 54.840 0.020 0.000 0.914 316 L CB 0.379 42.453 42.059 0.024 0.000 1.193 316 L HN -0.131 nan 8.230 nan 0.000 0.502 317 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 54.848 54.840 0.013 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