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 2ehd_1_A DATA FIRST_RESID 4 DATA SEQUENCE MKGAVLITGA SRGIGEATAR LLHAKGYRVG LMARDEKRLQ ALAAELEGAL DATA SEQUENCE PLPGDVREEG DWARAVAAME EAFGELSALV NNAGVGVMKP VHELTLEEWR DATA SEQUENCE LVLDTNLTGA FLGIRHAVPA LLRRGGGTIV NVGSLAGKNP FKGGAAYNAS DATA SEQUENCE KFGLLGLAGA AMLDLREANV RVVNVLPGXX XXXXXXXXXX XXXXLKPEDV DATA SEQUENCE AQAVLFALEM PGHAMVSEIE LRP 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.222 176.300 -0.130 0.000 1.140 4 M CA 0.000 55.249 55.300 -0.084 0.000 0.988 4 M CB 0.000 32.568 32.600 -0.053 0.000 1.302 5 K N 0.433 120.703 120.400 -0.216 0.000 2.284 5 K HA 0.500 4.821 4.320 0.002 0.000 0.198 5 K C 0.853 177.346 176.600 -0.178 0.000 1.048 5 K CA 1.095 57.158 56.287 -0.373 0.000 0.987 5 K CB 0.714 32.720 32.500 -0.823 0.000 0.800 5 K HN 0.700 nan 8.250 nan 0.000 0.486 6 G N 0.372 109.138 108.800 -0.057 0.000 2.764 6 G HA2 0.123 4.084 3.960 0.002 0.000 0.678 6 G HA3 0.123 4.084 3.960 0.002 0.000 0.678 6 G C -1.136 173.799 174.900 0.058 0.000 1.341 6 G CA -0.499 44.642 45.100 0.067 0.000 0.836 6 G HN 0.235 nan 8.290 nan 0.000 0.632 7 A N 1.020 123.818 122.820 -0.037 0.000 2.309 7 A HA 0.752 5.073 4.320 0.002 0.000 0.290 7 A C 0.335 177.897 177.584 -0.036 0.000 1.206 7 A CA -0.269 51.672 52.037 -0.161 0.000 0.850 7 A CB 0.931 19.877 19.000 -0.091 0.000 1.118 7 A HN 1.825 nan 8.150 nan 0.000 0.523 8 V N 4.049 123.923 119.914 -0.065 0.000 2.448 8 V HA 0.362 4.483 4.120 0.002 0.000 0.295 8 V C -0.456 175.640 176.094 0.003 0.000 1.025 8 V CA -0.622 61.651 62.300 -0.044 0.000 0.859 8 V CB 1.398 33.133 31.823 -0.148 0.000 0.988 8 V HN 0.819 nan 8.190 nan 0.000 0.431 9 L N 6.735 127.985 121.223 0.046 0.000 2.289 9 L HA 0.658 4.999 4.340 0.002 0.000 0.285 9 L C -0.546 176.360 176.870 0.060 0.000 1.049 9 L CA 0.257 55.145 54.840 0.079 0.000 0.804 9 L CB 0.889 43.031 42.059 0.139 0.000 1.195 9 L HN 0.540 nan 8.230 nan 0.000 0.428 10 I N 3.909 124.500 120.570 0.035 0.000 2.466 10 I HA 0.395 4.566 4.170 0.002 0.000 0.289 10 I C 0.089 176.208 176.117 0.004 0.000 1.026 10 I CA -0.619 60.694 61.300 0.021 0.000 1.078 10 I CB 2.117 40.115 38.000 -0.004 0.000 1.249 10 I HN 0.659 nan 8.210 nan 0.000 0.429 11 T N 0.877 115.446 114.554 0.024 0.000 2.927 11 T HA 0.531 4.882 4.350 0.002 0.000 0.281 11 T C 1.028 175.724 174.700 -0.008 0.000 0.998 11 T CA -0.009 62.082 62.100 -0.015 0.000 1.019 11 T CB 1.562 70.455 68.868 0.042 0.000 1.061 11 T HN 1.092 nan 8.240 nan 0.000 0.518 12 G N 0.171 108.956 108.800 -0.026 0.000 2.341 12 G HA2 -0.100 3.861 3.960 0.002 0.000 0.292 12 G HA3 -0.100 3.861 3.960 0.002 0.000 0.292 12 G C 0.889 175.780 174.900 -0.015 0.000 1.021 12 G CA 0.241 45.333 45.100 -0.013 0.000 0.905 12 G HN 1.472 nan 8.290 nan 0.000 0.508 13 A N -0.061 122.743 122.820 -0.026 0.000 2.119 13 A HA 0.306 4.627 4.320 0.002 0.000 0.216 13 A C 2.542 180.111 177.584 -0.025 0.000 1.152 13 A CA 2.000 54.022 52.037 -0.024 0.000 0.708 13 A CB -0.369 18.616 19.000 -0.026 0.000 0.805 13 A HN 1.715 nan 8.150 nan 0.000 0.460 14 S N -0.031 115.652 115.700 -0.027 0.000 2.481 14 S HA 0.004 4.475 4.470 0.002 0.000 0.231 14 S C 0.916 175.503 174.600 -0.021 0.000 0.996 14 S CA 0.448 58.632 58.200 -0.026 0.000 0.942 14 S CB -0.231 62.953 63.200 -0.028 0.000 0.768 14 S HN 0.794 nan 8.310 nan 0.000 0.520 15 R N -1.735 118.755 120.500 -0.017 0.000 2.781 15 R HA 0.641 4.982 4.340 0.002 0.000 0.268 15 R C 0.946 177.240 176.300 -0.010 0.000 1.047 15 R CA -0.656 55.436 56.100 -0.014 0.000 0.925 15 R CB -0.279 30.014 30.300 -0.012 0.000 1.246 15 R HN 0.235 nan 8.270 nan 0.000 0.456 16 G N 1.057 109.852 108.800 -0.010 0.000 2.661 16 G HA2 -0.381 3.580 3.960 0.002 0.000 0.327 16 G HA3 -0.381 3.580 3.960 0.002 0.000 0.327 16 G C 0.901 175.796 174.900 -0.009 0.000 1.320 16 G CA 0.860 45.955 45.100 -0.007 0.000 0.997 16 G HN 0.638 nan 8.290 nan 0.000 0.543 17 I N 1.697 122.265 120.570 -0.004 0.000 2.226 17 I HA -0.107 4.064 4.170 0.002 0.000 0.245 17 I C 3.151 179.259 176.117 -0.014 0.000 1.100 17 I CA 1.777 63.071 61.300 -0.009 0.000 1.374 17 I CB -0.902 37.098 38.000 -0.001 0.000 1.057 17 I HN 0.626 nan 8.210 nan 0.000 0.413 18 G N 0.547 109.342 108.800 -0.008 0.000 2.491 18 G HA2 -0.338 3.623 3.960 0.002 0.000 0.218 18 G HA3 -0.338 3.623 3.960 0.002 0.000 0.218 18 G C 1.534 176.423 174.900 -0.018 0.000 1.180 18 G CA 1.167 46.260 45.100 -0.011 0.000 0.774 18 G HN 0.507 nan 8.290 nan 0.000 0.562 19 E N 0.539 120.729 120.200 -0.018 0.000 2.051 19 E HA -0.037 4.314 4.350 0.002 0.000 0.192 19 E C 2.773 179.360 176.600 -0.021 0.000 0.991 19 E CA 1.127 57.514 56.400 -0.021 0.000 0.799 19 E CB -0.327 29.360 29.700 -0.021 0.000 0.748 19 E HN 0.326 nan 8.360 nan 0.000 0.449 20 A N 0.366 123.173 122.820 -0.022 0.000 1.908 20 A HA -0.178 4.143 4.320 0.002 0.000 0.218 20 A C 2.407 179.973 177.584 -0.029 0.000 1.181 20 A CA 2.107 54.129 52.037 -0.024 0.000 0.627 20 A CB -1.017 17.966 19.000 -0.027 0.000 0.818 20 A HN 0.380 nan 8.150 nan 0.000 0.445 21 T N 0.261 114.793 114.554 -0.036 0.000 2.708 21 T HA -0.004 4.347 4.350 0.002 0.000 0.266 21 T C 2.271 176.950 174.700 -0.034 0.000 1.037 21 T CA 1.618 63.688 62.100 -0.050 0.000 1.146 21 T CB -0.527 68.308 68.868 -0.055 0.000 0.865 21 T HN 0.611 nan 8.240 nan 0.000 0.435 22 A N 1.798 124.605 122.820 -0.021 0.000 1.865 22 A HA -0.186 4.135 4.320 0.002 0.000 0.217 22 A C 2.297 179.898 177.584 0.029 0.000 1.191 22 A CA 2.113 54.149 52.037 -0.002 0.000 0.623 22 A CB -0.691 18.301 19.000 -0.013 0.000 0.826 22 A HN 0.435 nan 8.150 nan 0.000 0.444 23 R N -1.009 119.497 120.500 0.010 0.000 2.091 23 R HA -0.144 4.197 4.340 0.002 0.000 0.238 23 R C 2.076 178.417 176.300 0.068 0.000 1.136 23 R CA 1.723 57.840 56.100 0.029 0.000 0.959 23 R CB -0.406 29.896 30.300 0.003 0.000 0.856 23 R HN 0.448 nan 8.270 nan 0.000 0.437 24 L N 0.961 122.204 121.223 0.033 0.000 2.005 24 L HA -0.126 4.215 4.340 0.002 0.000 0.207 24 L C 2.075 178.990 176.870 0.074 0.000 1.072 24 L CA 1.664 56.523 54.840 0.031 0.000 0.744 24 L CB -0.480 41.567 42.059 -0.020 0.000 0.895 24 L HN 0.229 nan 8.230 nan 0.000 0.433 25 L N -0.978 120.283 121.223 0.063 0.000 2.042 25 L HA -0.284 4.057 4.340 0.002 0.000 0.210 25 L C 2.733 179.736 176.870 0.221 0.000 1.076 25 L CA 1.738 56.660 54.840 0.137 0.000 0.749 25 L CB -1.183 40.844 42.059 -0.052 0.000 0.893 25 L HN 0.525 nan 8.230 nan 0.000 0.432 26 H N 0.639 119.753 119.070 0.073 0.000 2.353 26 H HA -0.125 4.432 4.556 0.001 0.000 0.300 26 H C 2.057 177.410 175.328 0.042 0.000 1.090 26 H CA 1.602 57.683 56.048 0.054 0.000 1.327 26 H CB 0.363 30.142 29.762 0.029 0.000 1.383 26 H HN 0.314 nan 8.280 nan 0.000 0.508 27 A N 0.834 123.731 122.820 0.128 0.000 2.168 27 A HA -0.038 4.283 4.320 0.002 0.000 0.215 27 A C 2.008 179.594 177.584 0.003 0.000 1.152 27 A CA 0.684 52.757 52.037 0.061 0.000 0.716 27 A CB -0.051 19.001 19.000 0.087 0.000 0.794 27 A HN 0.177 nan 8.150 nan 0.000 0.465 28 K N -1.220 119.197 120.400 0.029 0.000 2.374 28 K HA 0.208 4.529 4.320 0.002 0.000 0.196 28 K C 1.028 177.558 176.600 -0.117 0.000 1.023 28 K CA 0.675 56.969 56.287 0.012 0.000 1.103 28 K CB 0.224 32.806 32.500 0.136 0.000 0.848 28 K HN 0.694 nan 8.250 nan 0.000 0.528 29 G N 0.848 109.553 108.800 -0.159 0.000 2.176 29 G HA2 -0.264 3.697 3.960 0.002 0.000 0.232 29 G HA3 -0.264 3.697 3.960 0.002 0.000 0.232 29 G C -0.296 174.421 174.900 -0.305 0.000 0.986 29 G CA -0.317 44.633 45.100 -0.250 0.000 0.643 29 G HN 0.214 nan 8.290 nan 0.000 0.522 30 Y N 1.685 121.896 120.300 -0.148 0.000 2.304 30 Y HA 0.528 5.079 4.550 0.002 0.000 0.327 30 Y C 1.438 177.207 175.900 -0.217 0.000 1.209 30 Y CA -0.526 57.481 58.100 -0.156 0.000 1.299 30 Y CB 0.718 39.114 38.460 -0.106 0.000 1.249 30 Y HN 0.237 nan 8.280 nan 0.000 0.519 31 R N 2.943 123.337 120.500 -0.177 0.000 2.230 31 R HA 0.478 4.819 4.340 0.002 0.000 0.337 31 R C -1.140 174.854 176.300 -0.510 0.000 1.063 31 R CA -0.555 55.251 56.100 -0.491 0.000 0.935 31 R CB -0.283 29.388 30.300 -1.049 0.000 1.121 31 R HN 0.453 nan 8.270 nan 0.000 0.486 32 V N -0.698 119.138 119.914 -0.130 0.000 2.612 32 V HA 0.820 4.941 4.120 0.002 0.000 0.301 32 V C 0.404 176.578 176.094 0.135 0.000 1.046 32 V CA -0.771 61.525 62.300 -0.007 0.000 0.946 32 V CB 1.708 33.559 31.823 0.047 0.000 1.003 32 V HN 0.718 nan 8.190 nan 0.000 0.459 33 G N 3.712 112.597 108.800 0.141 0.000 2.343 33 G HA2 0.628 4.589 3.960 0.002 0.000 0.319 33 G HA3 0.628 4.589 3.960 0.002 0.000 0.319 33 G C -0.807 174.133 174.900 0.067 0.000 1.126 33 G CA -0.890 44.308 45.100 0.164 0.000 0.889 33 G HN 0.863 nan 8.290 nan 0.000 0.457 34 L N 2.875 124.121 121.223 0.039 0.000 2.283 34 L HA 0.408 4.749 4.340 0.002 0.000 0.281 34 L C 0.326 177.170 176.870 -0.043 0.000 1.033 34 L CA -0.251 54.587 54.840 -0.005 0.000 0.848 34 L CB 1.093 43.147 42.059 -0.008 0.000 1.226 34 L HN 0.299 nan 8.230 nan 0.000 0.429 35 M N 3.286 122.842 119.600 -0.073 0.000 2.209 35 M HA 0.736 5.217 4.480 0.002 0.000 0.355 35 M C -0.158 176.072 176.300 -0.118 0.000 1.171 35 M CA -0.107 55.110 55.300 -0.138 0.000 1.069 35 M CB 1.852 34.305 32.600 -0.245 0.000 1.622 35 M HN 0.738 nan 8.290 nan 0.000 0.459 36 A N 2.600 125.350 122.820 -0.116 0.000 2.605 36 A HA 0.591 4.912 4.320 0.002 0.000 0.294 36 A C -0.230 177.303 177.584 -0.085 0.000 1.062 36 A CA -0.746 51.239 52.037 -0.087 0.000 0.682 36 A CB 1.491 20.456 19.000 -0.058 0.000 1.278 36 A HN 0.847 nan 8.150 nan 0.000 0.410 37 R N 0.603 121.063 120.500 -0.066 0.000 2.080 37 R HA 0.042 4.383 4.340 0.002 0.000 0.222 37 R C 0.192 176.466 176.300 -0.043 0.000 1.107 37 R CA 1.344 57.410 56.100 -0.056 0.000 0.980 37 R CB 0.134 30.409 30.300 -0.042 0.000 0.879 37 R HN 0.721 nan 8.270 nan 0.000 0.439 38 D N 1.390 121.769 120.400 -0.035 0.000 2.398 38 D HA -0.043 4.598 4.640 0.002 0.000 0.250 38 D C 0.097 176.378 176.300 -0.031 0.000 1.287 38 D CA 0.294 54.277 54.000 -0.029 0.000 0.992 38 D CB 0.473 41.259 40.800 -0.023 0.000 1.071 38 D HN 0.320 nan 8.370 nan 0.000 0.514 39 E N 2.755 122.937 120.200 -0.031 0.000 2.058 39 E HA -0.225 4.126 4.350 0.002 0.000 0.194 39 E C 1.696 178.280 176.600 -0.027 0.000 0.997 39 E CA 0.819 57.201 56.400 -0.031 0.000 0.801 39 E CB 0.197 29.880 29.700 -0.030 0.000 0.746 39 E HN 0.453 nan 8.360 nan 0.000 0.450 40 K N 1.194 121.580 120.400 -0.023 0.000 2.020 40 K HA -0.212 4.109 4.320 0.002 0.000 0.212 40 K C 2.211 178.798 176.600 -0.021 0.000 1.050 40 K CA 1.494 57.769 56.287 -0.020 0.000 0.929 40 K CB 0.005 32.495 32.500 -0.017 0.000 0.714 40 K HN -0.012 nan 8.250 nan 0.000 0.443 41 R N 0.229 120.715 120.500 -0.022 0.000 2.081 41 R HA -0.130 4.211 4.340 0.002 0.000 0.235 41 R C 2.416 178.700 176.300 -0.027 0.000 1.131 41 R CA 1.162 57.248 56.100 -0.023 0.000 0.960 41 R CB -0.449 29.837 30.300 -0.022 0.000 0.856 41 R HN 0.186 nan 8.270 nan 0.000 0.436 42 L N 1.694 122.899 121.223 -0.030 0.000 2.079 42 L HA -0.202 4.138 4.340 0.002 0.000 0.210 42 L C 2.020 178.872 176.870 -0.031 0.000 1.081 42 L CA 1.769 56.589 54.840 -0.033 0.000 0.752 42 L CB -0.414 41.623 42.059 -0.037 0.000 0.896 42 L HN 0.138 nan 8.230 nan 0.000 0.433 43 Q N -0.935 118.848 119.800 -0.028 0.000 2.135 43 Q HA -0.180 4.161 4.340 0.002 0.000 0.204 43 Q C 2.251 178.236 176.000 -0.026 0.000 0.981 43 Q CA 1.776 57.564 55.803 -0.026 0.000 0.856 43 Q CB -0.366 28.359 28.738 -0.023 0.000 0.902 43 Q HN 0.687 nan 8.270 nan 0.000 0.425 44 A N 0.515 123.319 122.820 -0.026 0.000 1.897 44 A HA -0.135 4.186 4.320 0.002 0.000 0.215 44 A C 1.995 179.559 177.584 -0.034 0.000 1.181 44 A CA 0.960 52.981 52.037 -0.026 0.000 0.620 44 A CB -0.521 18.465 19.000 -0.023 0.000 0.821 44 A HN 0.341 nan 8.150 nan 0.000 0.443 45 L N -0.272 120.928 121.223 -0.038 0.000 2.141 45 L HA 0.001 4.342 4.340 0.002 0.000 0.209 45 L C 2.567 179.399 176.870 -0.063 0.000 1.094 45 L CA 1.815 56.625 54.840 -0.051 0.000 0.763 45 L CB -0.569 41.462 42.059 -0.047 0.000 0.908 45 L HN 0.337 nan 8.230 nan 0.000 0.437 46 A N -0.832 121.960 122.820 -0.047 0.000 2.015 46 A HA 0.015 4.335 4.320 0.002 0.000 0.219 46 A C 2.328 179.886 177.584 -0.043 0.000 1.163 46 A CA 1.390 53.402 52.037 -0.041 0.000 0.646 46 A CB -0.777 18.208 19.000 -0.026 0.000 0.806 46 A HN 0.501 nan 8.150 nan 0.000 0.448 47 A N -0.908 121.888 122.820 -0.039 0.000 2.132 47 A HA 0.078 4.399 4.320 0.002 0.000 0.213 47 A C 1.902 179.460 177.584 -0.043 0.000 1.154 47 A CA 1.145 53.163 52.037 -0.032 0.000 0.753 47 A CB -0.220 18.767 19.000 -0.022 0.000 0.826 47 A HN 0.617 nan 8.150 nan 0.000 0.469 48 E N 0.077 120.239 120.200 -0.063 0.000 2.033 48 E HA 0.014 4.365 4.350 0.002 0.000 0.189 48 E C 0.104 176.622 176.600 -0.136 0.000 0.979 48 E CA 0.396 56.752 56.400 -0.074 0.000 0.802 48 E CB -0.069 29.588 29.700 -0.071 0.000 0.763 48 E HN 0.524 nan 8.360 nan 0.000 0.449 49 L N 3.180 124.261 121.223 -0.236 0.000 2.466 49 L HA 0.236 4.577 4.340 0.002 0.000 0.248 49 L C -0.313 176.354 176.870 -0.338 0.000 1.240 49 L CA -0.267 54.230 54.840 -0.573 0.000 1.180 49 L CB 0.146 41.806 42.059 -0.665 0.000 1.413 49 L HN 0.055 nan 8.230 nan 0.000 0.406 50 E N 1.524 121.662 120.200 -0.103 0.000 2.465 50 E HA 0.153 4.504 4.350 0.002 0.000 0.260 50 E C 1.060 177.774 176.600 0.190 0.000 0.980 50 E CA 0.869 57.295 56.400 0.043 0.000 0.927 50 E CB 0.878 30.615 29.700 0.062 0.000 0.934 50 E HN 0.727 nan 8.360 nan 0.000 0.459 51 G N 2.235 111.133 108.800 0.162 0.000 2.313 51 G HA2 -0.273 3.688 3.960 0.002 0.000 0.215 51 G HA3 -0.273 3.688 3.960 0.002 0.000 0.215 51 G C 0.449 175.515 174.900 0.276 0.000 1.023 51 G CA -0.188 45.052 45.100 0.233 0.000 0.626 51 G HN 0.826 nan 8.290 nan 0.000 0.503 52 A N 0.252 123.206 122.820 0.223 0.000 2.466 52 A HA 0.601 4.922 4.320 0.002 0.000 0.238 52 A C 0.205 177.900 177.584 0.185 0.000 1.074 52 A CA 0.694 52.859 52.037 0.214 0.000 0.774 52 A CB 0.606 19.645 19.000 0.064 0.000 1.015 52 A HN 1.438 nan 8.150 nan 0.000 0.498 53 L N 4.086 125.446 121.223 0.228 0.000 2.272 53 L HA 0.401 4.742 4.340 0.002 0.000 0.284 53 L C -2.127 174.779 176.870 0.060 0.000 1.045 53 L CA -2.053 52.862 54.840 0.126 0.000 0.842 53 L CB 1.170 43.316 42.059 0.144 0.000 1.224 53 L HN 0.424 nan 8.230 nan 0.000 0.430 54 P HA 0.130 nan 4.420 nan 0.000 0.276 54 P C -0.964 176.320 177.300 -0.027 0.000 1.264 54 P CA 0.048 63.143 63.100 -0.009 0.000 0.769 54 P CB 0.634 32.324 31.700 -0.017 0.000 0.840 55 L N 6.194 127.392 121.223 -0.042 0.000 2.495 55 L HA 0.334 4.675 4.340 0.002 0.000 0.248 55 L C -2.030 174.783 176.870 -0.095 0.000 1.229 55 L CA -2.196 52.603 54.840 -0.069 0.000 0.942 55 L CB 1.523 43.536 42.059 -0.077 0.000 1.242 55 L HN 0.154 nan 8.230 nan 0.000 0.484 56 P HA 0.302 nan 4.420 nan 0.000 0.268 56 P C 0.019 177.254 177.300 -0.108 0.000 1.204 56 P CA 0.502 63.551 63.100 -0.085 0.000 0.768 56 P CB 2.017 33.679 31.700 -0.062 0.000 0.842 57 G N 1.501 110.224 108.800 -0.129 0.000 2.340 57 G HA2 0.244 4.205 3.960 0.002 0.000 0.299 57 G HA3 0.244 4.205 3.960 0.002 0.000 0.299 57 G C -2.127 172.676 174.900 -0.162 0.000 1.291 57 G CA -0.437 44.572 45.100 -0.151 0.000 0.841 57 G HN 0.483 nan 8.290 nan 0.000 0.500 58 D N 0.037 120.335 120.400 -0.171 0.000 2.440 58 D HA 0.349 4.990 4.640 0.002 0.000 0.239 58 D C 1.270 177.456 176.300 -0.191 0.000 1.084 58 D CA -0.420 53.499 54.000 -0.134 0.000 0.843 58 D CB 1.871 42.631 40.800 -0.066 0.000 1.097 58 D HN 0.277 nan 8.370 nan 0.000 0.531 59 V N 5.370 125.175 119.914 -0.182 0.000 2.828 59 V HA -0.172 3.949 4.120 0.002 0.000 0.260 59 V C 1.918 178.138 176.094 0.210 0.000 1.101 59 V CA 1.741 63.967 62.300 -0.124 0.000 1.123 59 V CB -0.248 31.591 31.823 0.026 0.000 0.704 59 V HN 0.471 nan 8.190 nan 0.000 0.493 60 R N -0.228 120.340 120.500 0.115 0.000 2.200 60 R HA 0.078 4.419 4.340 0.002 0.000 0.208 60 R C 0.395 176.792 176.300 0.162 0.000 1.033 60 R CA 0.259 56.451 56.100 0.152 0.000 1.000 60 R CB 0.080 30.432 30.300 0.087 0.000 0.906 60 R HN 0.447 nan 8.270 nan 0.000 0.462 61 E N 1.054 121.319 120.200 0.109 0.000 2.167 61 E HA -0.023 4.328 4.350 0.002 0.000 0.284 61 E C 0.113 176.808 176.600 0.157 0.000 1.016 61 E CA 0.020 56.477 56.400 0.094 0.000 0.817 61 E CB 1.690 31.399 29.700 0.015 0.000 1.080 61 E HN 0.189 nan 8.360 nan 0.000 0.397 62 E N 2.695 122.993 120.200 0.164 0.000 2.204 62 E HA -0.135 4.216 4.350 0.002 0.000 0.195 62 E C 1.617 178.213 176.600 -0.007 0.000 0.990 62 E CA 1.256 57.741 56.400 0.140 0.000 0.821 62 E CB 0.025 29.842 29.700 0.195 0.000 0.750 62 E HN 0.686 nan 8.360 nan 0.000 0.477 63 G N 0.564 109.375 108.800 0.017 0.000 2.402 63 G HA2 -0.241 3.720 3.960 0.002 0.000 0.216 63 G HA3 -0.241 3.720 3.960 0.002 0.000 0.216 63 G C 1.137 176.002 174.900 -0.059 0.000 1.162 63 G CA 0.877 45.969 45.100 -0.013 0.000 0.777 63 G HN 0.226 nan 8.290 nan 0.000 0.539 64 D N -0.085 120.265 120.400 -0.083 0.000 2.178 64 D HA -0.070 4.571 4.640 0.002 0.000 0.202 64 D C 1.970 178.146 176.300 -0.207 0.000 0.974 64 D CA 0.487 54.392 54.000 -0.158 0.000 0.841 64 D CB -0.255 40.412 40.800 -0.221 0.000 0.953 64 D HN 0.572 nan 8.370 nan 0.000 0.478 65 W N 1.455 122.600 121.300 -0.258 0.000 2.381 65 W HA -0.033 4.628 4.660 0.002 0.000 0.301 65 W C 2.561 178.859 176.519 -0.369 0.000 1.205 65 W CA 1.115 58.253 57.345 -0.345 0.000 1.285 65 W CB -0.208 28.936 29.460 -0.527 0.000 1.133 65 W HN -0.080 nan 8.180 nan 0.000 0.521 66 A N 0.637 123.322 122.820 -0.225 0.000 1.877 66 A HA -0.214 4.107 4.320 0.002 0.000 0.216 66 A C 1.939 179.537 177.584 0.023 0.000 1.186 66 A CA 1.788 53.806 52.037 -0.032 0.000 0.620 66 A CB -0.766 18.249 19.000 0.025 0.000 0.822 66 A HN 0.287 nan 8.150 nan 0.000 0.443 67 R N -0.607 119.882 120.500 -0.019 0.000 2.096 67 R HA -0.071 4.270 4.340 0.002 0.000 0.235 67 R C 2.485 178.774 176.300 -0.018 0.000 1.127 67 R CA 1.175 57.263 56.100 -0.020 0.000 0.968 67 R CB -0.466 29.808 30.300 -0.044 0.000 0.861 67 R HN 0.526 nan 8.270 nan 0.000 0.440 68 A N 0.692 123.492 122.820 -0.034 0.000 1.873 68 A HA -0.101 4.220 4.320 0.002 0.000 0.215 68 A C 2.360 179.977 177.584 0.055 0.000 1.186 68 A CA 1.305 53.328 52.037 -0.025 0.000 0.616 68 A CB -0.522 18.413 19.000 -0.108 0.000 0.823 68 A HN 0.108 nan 8.150 nan 0.000 0.442 69 V N -0.129 119.855 119.914 0.116 0.000 2.358 69 V HA -0.216 3.905 4.120 0.002 0.000 0.246 69 V C 3.036 179.186 176.094 0.094 0.000 1.047 69 V CA 1.849 64.233 62.300 0.141 0.000 1.035 69 V CB -1.141 30.793 31.823 0.185 0.000 0.658 69 V HN 0.610 nan 8.190 nan 0.000 0.452 70 A N -0.035 122.827 122.820 0.070 0.000 1.933 70 A HA -0.087 4.234 4.320 0.002 0.000 0.218 70 A C 2.402 179.996 177.584 0.017 0.000 1.175 70 A CA 1.950 54.013 52.037 0.044 0.000 0.628 70 A CB -0.666 18.354 19.000 0.034 0.000 0.814 70 A HN 0.560 nan 8.150 nan 0.000 0.444 71 A N -1.005 121.817 122.820 0.004 0.000 1.930 71 A HA -0.070 4.250 4.320 0.002 0.000 0.217 71 A C 2.150 179.703 177.584 -0.051 0.000 1.175 71 A CA 1.793 53.809 52.037 -0.035 0.000 0.627 71 A CB -0.439 18.537 19.000 -0.040 0.000 0.815 71 A HN 0.413 nan 8.150 nan 0.000 0.443 72 M N -0.206 119.414 119.600 0.033 0.000 2.117 72 M HA -0.125 4.356 4.480 0.002 0.000 0.262 72 M C 1.870 178.235 176.300 0.109 0.000 1.065 72 M CA 1.493 56.870 55.300 0.130 0.000 1.114 72 M CB -1.417 31.314 32.600 0.218 0.000 1.361 72 M HN 0.532 nan 8.290 nan 0.000 0.408 73 E N -0.432 119.814 120.200 0.076 0.000 2.208 73 E HA -0.184 4.167 4.350 0.002 0.000 0.193 73 E C 1.914 178.523 176.600 0.014 0.000 0.988 73 E CA 0.760 57.200 56.400 0.066 0.000 0.828 73 E CB -0.039 29.695 29.700 0.057 0.000 0.763 73 E HN 0.558 nan 8.360 nan 0.000 0.478 74 E N 0.305 120.485 120.200 -0.033 0.000 2.158 74 E HA -0.073 4.278 4.350 0.002 0.000 0.191 74 E C 1.813 178.334 176.600 -0.131 0.000 0.982 74 E CA 0.707 57.070 56.400 -0.062 0.000 0.823 74 E CB 0.127 29.791 29.700 -0.061 0.000 0.766 74 E HN 0.181 nan 8.360 nan 0.000 0.468 75 A N -0.249 122.410 122.820 -0.268 0.000 1.997 75 A HA 0.052 4.373 4.320 0.002 0.000 0.212 75 A C 1.208 178.472 177.584 -0.534 0.000 1.178 75 A CA 0.419 52.153 52.037 -0.506 0.000 0.698 75 A CB -0.051 18.435 19.000 -0.856 0.000 0.842 75 A HN 0.265 nan 8.150 nan 0.000 0.458 76 F N -1.470 118.494 119.950 0.024 0.000 2.682 76 F HA 0.406 4.934 4.527 0.002 0.000 0.308 76 F C 1.817 177.630 175.800 0.022 0.000 1.093 76 F CA -0.018 57.997 58.000 0.025 0.000 1.244 76 F CB 0.202 39.223 39.000 0.035 0.000 1.052 76 F HN 0.326 nan 8.300 nan 0.000 0.573 77 G N 0.810 109.690 108.800 0.134 0.000 2.205 77 G HA2 -0.271 3.689 3.960 0.002 0.000 0.261 77 G HA3 -0.271 3.689 3.960 0.002 0.000 0.261 77 G C 0.157 175.117 174.900 0.099 0.000 0.980 77 G CA 0.556 45.712 45.100 0.093 0.000 0.632 77 G HN 0.522 nan 8.290 nan 0.000 0.533 78 E N -2.106 118.181 120.200 0.144 0.000 2.427 78 E HA 0.669 5.019 4.350 0.002 0.000 0.279 78 E C -1.650 175.036 176.600 0.144 0.000 1.120 78 E CA -1.206 55.264 56.400 0.116 0.000 0.869 78 E CB 0.894 30.644 29.700 0.084 0.000 1.393 78 E HN 0.861 nan 8.360 nan 0.000 0.443 79 L N 1.648 122.934 121.223 0.104 0.000 2.406 79 L HA 0.511 4.852 4.340 0.002 0.000 0.272 79 L C 0.072 176.982 176.870 0.066 0.000 0.980 79 L CA 0.096 54.995 54.840 0.100 0.000 0.831 79 L CB 2.001 44.120 42.059 0.100 0.000 1.253 79 L HN 0.797 nan 8.230 nan 0.000 0.406 80 S N 3.143 118.877 115.700 0.056 0.000 2.497 80 S HA 0.754 5.225 4.470 0.002 0.000 0.221 80 S C 0.546 175.165 174.600 0.031 0.000 1.037 80 S CA 0.314 58.541 58.200 0.045 0.000 0.920 80 S CB 0.265 63.500 63.200 0.059 0.000 0.800 80 S HN 0.983 nan 8.310 nan 0.000 0.505 81 A N 0.388 123.221 122.820 0.023 0.000 2.610 81 A HA 0.740 5.061 4.320 0.002 0.000 0.291 81 A C -2.016 175.578 177.584 0.016 0.000 1.086 81 A CA -0.738 51.302 52.037 0.004 0.000 0.677 81 A CB 1.200 20.180 19.000 -0.033 0.000 1.278 81 A HN 0.669 nan 8.150 nan 0.000 0.414 82 L N 0.812 122.045 121.223 0.017 0.000 2.410 82 L HA 0.796 5.137 4.340 0.002 0.000 0.270 82 L C -1.524 175.365 176.870 0.031 0.000 0.983 82 L CA -0.403 54.467 54.840 0.050 0.000 0.822 82 L CB 2.183 44.279 42.059 0.060 0.000 1.285 82 L HN 0.482 nan 8.230 nan 0.000 0.409 83 V N 4.978 124.919 119.914 0.044 0.000 2.304 83 V HA 0.429 4.550 4.120 0.002 0.000 0.278 83 V C -0.192 175.943 176.094 0.069 0.000 1.018 83 V CA -0.666 61.650 62.300 0.027 0.000 0.814 83 V CB 0.900 32.717 31.823 -0.010 0.000 1.021 83 V HN 0.729 nan 8.190 nan 0.000 0.440 84 N N 4.604 123.346 118.700 0.071 0.000 2.402 84 N HA 0.114 4.855 4.740 0.002 0.000 0.259 84 N C 0.776 176.327 175.510 0.069 0.000 1.167 84 N CA 0.224 53.334 53.050 0.101 0.000 0.949 84 N CB 0.816 39.347 38.487 0.073 0.000 1.212 84 N HN 0.743 nan 8.380 nan 0.000 0.493 85 N N 1.858 120.601 118.700 0.072 0.000 2.612 85 N HA -0.001 4.740 4.740 0.002 0.000 0.224 85 N C 0.017 175.562 175.510 0.058 0.000 1.051 85 N CA -0.084 52.996 53.050 0.050 0.000 0.889 85 N CB 0.244 38.749 38.487 0.030 0.000 1.449 85 N HN 0.394 nan 8.380 nan 0.000 0.442 86 A N 0.734 123.591 122.820 0.061 0.000 2.602 86 A HA 0.295 4.615 4.320 0.002 0.000 0.256 86 A C 0.399 178.023 177.584 0.066 0.000 0.956 86 A CA 1.237 53.307 52.037 0.056 0.000 0.878 86 A CB -0.794 18.243 19.000 0.061 0.000 0.834 86 A HN 0.503 nan 8.150 nan 0.000 0.473 87 G N 1.043 109.885 108.800 0.070 0.000 2.552 87 G HA2 0.582 4.543 3.960 0.002 0.000 0.288 87 G HA3 0.582 4.543 3.960 0.002 0.000 0.288 87 G C -1.148 173.828 174.900 0.127 0.000 1.358 87 G CA 0.267 45.429 45.100 0.103 0.000 1.305 87 G HN 1.591 nan 8.290 nan 0.000 0.602 88 V N 1.452 121.442 119.914 0.127 0.000 3.113 88 V HA 1.040 5.161 4.120 0.002 0.000 0.316 88 V C 0.370 176.570 176.094 0.176 0.000 1.125 88 V CA 0.210 62.578 62.300 0.113 0.000 1.026 88 V CB 2.300 34.159 31.823 0.060 0.000 1.080 88 V HN 1.402 nan 8.190 nan 0.000 0.444 89 G N 1.329 110.197 108.800 0.113 0.000 2.672 89 G HA2 0.632 4.593 3.960 0.002 0.000 0.292 89 G HA3 0.632 4.593 3.960 0.002 0.000 0.292 89 G C -2.018 172.919 174.900 0.063 0.000 1.375 89 G CA -0.462 44.712 45.100 0.123 0.000 0.890 89 G HN 0.904 nan 8.290 nan 0.000 0.476 90 V N 1.486 121.444 119.914 0.073 0.000 2.501 90 V HA 0.281 4.402 4.120 0.002 0.000 0.277 90 V C -0.667 175.468 176.094 0.068 0.000 1.004 90 V CA -0.496 61.838 62.300 0.057 0.000 0.862 90 V CB 1.289 33.148 31.823 0.059 0.000 1.035 90 V HN 0.678 nan 8.190 nan 0.000 0.448 91 M N 5.344 124.978 119.600 0.058 0.000 2.201 91 M HA 0.500 4.981 4.480 0.002 0.000 0.345 91 M C -0.159 176.175 176.300 0.057 0.000 1.352 91 M CA 0.351 55.698 55.300 0.077 0.000 1.218 91 M CB -0.204 32.448 32.600 0.086 0.000 1.512 91 M HN 0.473 nan 8.290 nan 0.000 0.447 92 K N 2.913 123.345 120.400 0.055 0.000 2.551 92 K HA 0.559 4.880 4.320 0.002 0.000 0.269 92 K C -2.789 173.823 176.600 0.020 0.000 0.949 92 K CA -1.907 54.395 56.287 0.024 0.000 0.849 92 K CB 1.791 34.294 32.500 0.006 0.000 1.411 92 K HN 0.165 nan 8.250 nan 0.000 0.432 93 P HA -0.111 nan 4.420 nan 0.000 0.264 93 P C 0.900 178.202 177.300 0.003 0.000 1.183 93 P CA 0.022 63.121 63.100 -0.001 0.000 0.763 93 P CB 0.613 32.255 31.700 -0.097 0.000 0.807 94 V N 4.253 124.235 119.914 0.114 0.000 2.277 94 V HA -0.297 3.824 4.120 0.002 0.000 0.253 94 V C 1.958 178.112 176.094 0.099 0.000 1.067 94 V CA 2.514 64.882 62.300 0.114 0.000 1.047 94 V CB -1.171 30.712 31.823 0.099 0.000 0.649 94 V HN 0.734 nan 8.190 nan 0.000 0.447 95 H N -0.772 118.289 119.070 -0.014 0.000 2.563 95 H HA 0.064 4.622 4.556 0.003 0.000 0.272 95 H C 1.702 177.024 175.328 -0.009 0.000 1.005 95 H CA 1.207 57.240 56.048 -0.025 0.000 1.171 95 H CB -0.289 29.457 29.762 -0.026 0.000 1.351 95 H HN 0.613 nan 8.280 nan 0.000 0.602 96 E N 0.611 120.626 120.200 -0.308 0.000 2.431 96 E HA 0.191 4.542 4.350 0.002 0.000 0.200 96 E C 0.346 176.901 176.600 -0.075 0.000 0.995 96 E CA -0.297 55.969 56.400 -0.223 0.000 0.915 96 E CB 0.654 30.194 29.700 -0.267 0.000 0.930 96 E HN 0.322 nan 8.360 nan 0.000 0.496 97 L N 2.336 123.546 121.223 -0.022 0.000 2.456 97 L HA 0.037 4.378 4.340 0.002 0.000 0.272 97 L C 0.957 177.853 176.870 0.043 0.000 1.189 97 L CA 0.018 54.887 54.840 0.048 0.000 0.846 97 L CB 0.447 42.586 42.059 0.133 0.000 1.111 97 L HN 0.082 nan 8.230 nan 0.000 0.475 98 T N -0.537 114.054 114.554 0.062 0.000 2.912 98 T HA 0.231 4.582 4.350 0.002 0.000 0.280 98 T C 0.810 175.567 174.700 0.095 0.000 0.989 98 T CA -0.884 61.247 62.100 0.052 0.000 0.995 98 T CB 1.363 70.257 68.868 0.043 0.000 1.077 98 T HN 0.430 nan 8.240 nan 0.000 0.531 99 L N 0.516 121.780 121.223 0.070 0.000 2.046 99 L HA 0.027 4.368 4.340 0.002 0.000 0.208 99 L C 2.636 179.607 176.870 0.169 0.000 1.077 99 L CA 2.036 56.940 54.840 0.107 0.000 0.747 99 L CB -1.193 40.898 42.059 0.053 0.000 0.896 99 L HN 0.988 nan 8.230 nan 0.000 0.432 100 E N -0.527 119.739 120.200 0.111 0.000 2.085 100 E HA -0.276 4.075 4.350 0.002 0.000 0.194 100 E C 1.936 178.601 176.600 0.108 0.000 0.994 100 E CA 1.757 58.215 56.400 0.097 0.000 0.801 100 E CB -0.078 29.660 29.700 0.063 0.000 0.743 100 E HN 0.690 nan 8.360 nan 0.000 0.453 101 E N 0.076 120.347 120.200 0.118 0.000 2.072 101 E HA -0.172 4.179 4.350 0.002 0.000 0.191 101 E C 1.813 178.501 176.600 0.146 0.000 0.985 101 E CA 0.881 57.347 56.400 0.110 0.000 0.801 101 E CB -0.426 29.335 29.700 0.102 0.000 0.750 101 E HN 0.501 nan 8.360 nan 0.000 0.452 102 W N 2.377 123.687 121.300 0.017 0.000 2.333 102 W HA -0.204 4.456 4.660 0.000 0.000 0.316 102 W C 1.808 178.340 176.519 0.022 0.000 1.215 102 W CA 1.476 58.831 57.345 0.016 0.000 1.278 102 W CB -0.202 29.261 29.460 0.006 0.000 1.154 102 W HN -0.028 nan 8.180 nan 0.000 0.486 103 R N 0.123 120.729 120.500 0.177 0.000 2.096 103 R HA -0.218 4.123 4.340 0.002 0.000 0.235 103 R C 2.322 178.612 176.300 -0.017 0.000 1.127 103 R CA 1.729 57.869 56.100 0.067 0.000 0.968 103 R CB -0.985 29.396 30.300 0.136 0.000 0.861 103 R HN 0.212 nan 8.270 nan 0.000 0.440 104 L N 0.738 121.966 121.223 0.008 0.000 2.012 104 L HA -0.186 4.155 4.340 0.002 0.000 0.210 104 L C 2.050 178.899 176.870 -0.035 0.000 1.073 104 L CA 1.711 56.552 54.840 0.002 0.000 0.748 104 L CB -0.385 41.686 42.059 0.021 0.000 0.891 104 L HN -0.089 nan 8.230 nan 0.000 0.431 105 V N -0.651 119.213 119.914 -0.084 0.000 2.270 105 V HA -0.256 3.865 4.120 0.002 0.000 0.245 105 V C 2.549 178.531 176.094 -0.187 0.000 1.043 105 V CA 1.561 63.793 62.300 -0.114 0.000 1.014 105 V CB -0.673 31.064 31.823 -0.144 0.000 0.645 105 V HN 0.367 nan 8.190 nan 0.000 0.447 106 L N 0.050 121.067 121.223 -0.343 0.000 2.046 106 L HA -0.170 4.171 4.340 0.002 0.000 0.208 106 L C 2.383 179.177 176.870 -0.128 0.000 1.077 106 L CA 2.082 56.728 54.840 -0.324 0.000 0.747 106 L CB -1.490 40.264 42.059 -0.508 0.000 0.896 106 L HN 0.415 nan 8.230 nan 0.000 0.432 107 D N -0.905 119.453 120.400 -0.070 0.000 2.144 107 D HA -0.125 4.515 4.640 0.002 0.000 0.199 107 D C 2.086 178.413 176.300 0.046 0.000 0.984 107 D CA 1.438 55.447 54.000 0.015 0.000 0.834 107 D CB 0.035 40.858 40.800 0.037 0.000 0.955 107 D HN 0.288 nan 8.370 nan 0.000 0.465 108 T N 1.147 115.714 114.554 0.021 0.000 2.770 108 T HA -0.057 4.294 4.350 0.002 0.000 0.258 108 T C 1.643 176.374 174.700 0.051 0.000 1.039 108 T CA 0.816 62.945 62.100 0.048 0.000 1.143 108 T CB -0.085 68.802 68.868 0.031 0.000 0.866 108 T HN 0.036 nan 8.240 nan 0.000 0.428 109 N N 0.954 119.656 118.700 0.003 0.000 2.171 109 N HA 0.049 4.790 4.740 0.002 0.000 0.184 109 N C 1.565 177.071 175.510 -0.006 0.000 1.021 109 N CA 0.629 53.672 53.050 -0.013 0.000 0.854 109 N CB -0.368 38.067 38.487 -0.086 0.000 0.994 109 N HN 0.172 nan 8.380 nan 0.000 0.426 110 L N 0.295 121.506 121.223 -0.021 0.000 2.276 110 L HA 0.189 4.530 4.340 0.002 0.000 0.194 110 L C 1.877 178.790 176.870 0.072 0.000 1.099 110 L CA 1.491 56.333 54.840 0.003 0.000 0.800 110 L CB -1.129 40.904 42.059 -0.043 0.000 0.994 110 L HN -0.023 nan 8.230 nan 0.000 0.475 111 T N -0.092 114.509 114.554 0.079 0.000 2.759 111 T HA -0.131 4.220 4.350 0.002 0.000 0.269 111 T C 1.662 176.489 174.700 0.212 0.000 1.042 111 T CA 1.329 63.529 62.100 0.167 0.000 1.140 111 T CB -0.878 68.072 68.868 0.138 0.000 0.864 111 T HN 0.569 nan 8.240 nan 0.000 0.455 112 G N 0.983 109.895 108.800 0.187 0.000 2.422 112 G HA2 -0.061 3.900 3.960 0.002 0.000 0.218 112 G HA3 -0.061 3.900 3.960 0.002 0.000 0.218 112 G C 1.791 176.804 174.900 0.188 0.000 1.146 112 G CA 0.901 46.172 45.100 0.284 0.000 0.769 112 G HN 0.594 nan 8.290 nan 0.000 0.547 113 A N 0.486 123.373 122.820 0.112 0.000 1.897 113 A HA 0.137 4.458 4.320 0.002 0.000 0.215 113 A C 2.137 179.671 177.584 -0.083 0.000 1.181 113 A CA 1.530 53.580 52.037 0.022 0.000 0.620 113 A CB -0.537 18.491 19.000 0.048 0.000 0.821 113 A HN 0.451 nan 8.150 nan 0.000 0.443 114 F N 0.974 120.854 119.950 -0.116 0.000 2.069 114 F HA -0.173 4.355 4.527 0.003 0.000 0.298 114 F C 1.797 177.453 175.800 -0.240 0.000 1.113 114 F CA 1.833 59.751 58.000 -0.137 0.000 1.214 114 F CB -0.557 38.395 39.000 -0.079 0.000 0.978 114 F HN 0.133 nan 8.300 nan 0.000 0.474 115 L N 0.197 121.008 121.223 -0.687 0.000 2.131 115 L HA -0.123 4.218 4.340 0.002 0.000 0.210 115 L C 2.814 178.881 176.870 -1.339 0.000 1.092 115 L CA 1.187 55.465 54.840 -0.938 0.000 0.759 115 L CB -1.592 40.133 42.059 -0.557 0.000 0.903 115 L HN 0.409 nan 8.230 nan 0.000 0.435 116 G N 0.426 108.273 108.800 -1.588 0.000 2.421 116 G HA2 -0.224 3.737 3.960 0.002 0.000 0.216 116 G HA3 -0.224 3.737 3.960 0.002 0.000 0.216 116 G C 1.583 176.002 174.900 -0.802 0.000 1.171 116 G CA 0.684 44.658 45.100 -1.875 0.000 0.775 116 G HN 0.259 nan 8.290 nan 0.000 0.543 117 I N 0.080 120.321 120.570 -0.549 0.000 2.142 117 I HA -0.171 4.000 4.170 0.002 0.000 0.240 117 I C 2.871 178.773 176.117 -0.358 0.000 1.078 117 I CA 1.301 62.401 61.300 -0.333 0.000 1.343 117 I CB -0.292 37.581 38.000 -0.213 0.000 1.046 117 I HN 0.128 nan 8.210 nan 0.000 0.405 118 R N 0.255 120.426 120.500 -0.548 0.000 2.083 118 R HA -0.208 4.133 4.340 0.002 0.000 0.237 118 R C 2.334 178.365 176.300 -0.448 0.000 1.137 118 R CA 1.702 57.483 56.100 -0.533 0.000 0.951 118 R CB -0.307 29.502 30.300 -0.819 0.000 0.851 118 R HN 0.477 nan 8.270 nan 0.000 0.434 119 H N -1.107 117.738 119.070 -0.375 0.000 2.535 119 H HA 0.072 4.629 4.556 0.001 0.000 0.273 119 H C 1.653 176.915 175.328 -0.110 0.000 0.983 119 H CA 1.013 56.946 56.048 -0.192 0.000 1.238 119 H CB 0.437 30.128 29.762 -0.119 0.000 1.412 119 H HN 0.387 nan 8.280 nan 0.000 0.562 120 A N 0.467 123.247 122.820 -0.067 0.000 1.943 120 A HA 0.006 4.327 4.320 0.002 0.000 0.213 120 A C 2.639 180.204 177.584 -0.032 0.000 1.181 120 A CA 0.422 52.449 52.037 -0.016 0.000 0.653 120 A CB -0.542 18.441 19.000 -0.028 0.000 0.833 120 A HN 0.127 nan 8.150 nan 0.000 0.451 121 V N 0.973 120.842 119.914 -0.076 0.000 2.278 121 V HA -0.218 3.903 4.120 0.002 0.000 0.251 121 V C -0.168 175.903 176.094 -0.039 0.000 1.062 121 V CA 2.822 65.087 62.300 -0.058 0.000 1.038 121 V CB -1.547 30.229 31.823 -0.077 0.000 0.646 121 V HN 0.373 nan 8.190 nan 0.000 0.447 122 P HA -0.145 nan 4.420 nan 0.000 0.216 122 P C 1.583 178.880 177.300 -0.004 0.000 1.150 122 P CA 1.962 65.044 63.100 -0.029 0.000 0.837 122 P CB -0.128 31.547 31.700 -0.042 0.000 0.786 123 A N -1.061 121.765 122.820 0.010 0.000 1.970 123 A HA -0.080 4.241 4.320 0.002 0.000 0.216 123 A C 2.137 179.737 177.584 0.026 0.000 1.170 123 A CA 1.060 53.115 52.037 0.030 0.000 0.645 123 A CB -1.435 17.597 19.000 0.054 0.000 0.816 123 A HN 0.101 nan 8.150 nan 0.000 0.447 124 L N -0.534 120.699 121.223 0.016 0.000 2.056 124 L HA -0.128 4.213 4.340 0.002 0.000 0.207 124 L C 2.469 179.344 176.870 0.008 0.000 1.078 124 L CA 0.857 55.705 54.840 0.014 0.000 0.749 124 L CB -0.586 41.476 42.059 0.005 0.000 0.901 124 L HN 0.352 nan 8.230 nan 0.000 0.433 125 L N -0.423 120.801 121.223 0.001 0.000 2.079 125 L HA -0.223 4.118 4.340 0.002 0.000 0.210 125 L C 2.684 179.556 176.870 0.003 0.000 1.081 125 L CA 1.303 56.142 54.840 -0.001 0.000 0.752 125 L CB -0.535 41.519 42.059 -0.007 0.000 0.896 125 L HN 0.239 nan 8.230 nan 0.000 0.433 126 R N -0.494 120.011 120.500 0.008 0.000 2.285 126 R HA -0.093 4.248 4.340 0.002 0.000 0.213 126 R C 2.074 178.383 176.300 0.015 0.000 1.068 126 R CA 0.500 56.607 56.100 0.012 0.000 1.004 126 R CB -0.110 30.200 30.300 0.017 0.000 0.873 126 R HN 0.290 nan 8.270 nan 0.000 0.467 127 R N -0.406 120.104 120.500 0.016 0.000 2.362 127 R HA 0.025 4.366 4.340 0.002 0.000 0.227 127 R C 0.437 176.743 176.300 0.010 0.000 0.905 127 R CA 0.677 56.788 56.100 0.018 0.000 1.067 127 R CB 0.677 30.992 30.300 0.026 0.000 1.078 127 R HN 0.313 nan 8.270 nan 0.000 0.516 128 G N -0.287 108.517 108.800 0.006 0.000 2.157 128 G HA2 -0.183 3.778 3.960 0.002 0.000 0.248 128 G HA3 -0.183 3.778 3.960 0.002 0.000 0.248 128 G C 0.254 175.153 174.900 -0.003 0.000 0.979 128 G CA -0.014 45.086 45.100 -0.000 0.000 0.650 128 G HN 0.856 nan 8.290 nan 0.000 0.529 129 G N -2.313 106.487 108.800 0.001 0.000 2.346 129 G HA2 0.662 4.623 3.960 0.002 0.000 0.294 129 G HA3 0.662 4.623 3.960 0.002 0.000 0.294 129 G C 0.358 175.261 174.900 0.005 0.000 1.294 129 G CA 1.046 46.146 45.100 -0.000 0.000 0.962 129 G HN 2.473 nan 8.290 nan 0.000 0.508 130 G N -2.508 106.295 108.800 0.005 0.000 2.323 130 G HA2 0.704 4.664 3.960 0.002 0.000 0.291 130 G HA3 0.704 4.664 3.960 0.002 0.000 0.291 130 G C -1.030 173.875 174.900 0.009 0.000 1.278 130 G CA 0.756 45.862 45.100 0.011 0.000 0.860 130 G HN 1.559 nan 8.290 nan 0.000 0.504 131 T N 0.437 114.997 114.554 0.009 0.000 2.861 131 T HA 0.672 5.023 4.350 0.002 0.000 0.287 131 T C -0.501 174.197 174.700 -0.003 0.000 1.003 131 T CA -0.255 61.848 62.100 0.005 0.000 0.977 131 T CB 1.553 70.425 68.868 0.007 0.000 0.996 131 T HN 0.518 nan 8.240 nan 0.000 0.448 132 I N 2.773 123.341 120.570 -0.004 0.000 2.411 132 I HA 0.418 4.588 4.170 0.002 0.000 0.284 132 I C -0.690 175.424 176.117 -0.005 0.000 1.012 132 I CA -0.985 60.310 61.300 -0.008 0.000 1.119 132 I CB 1.675 39.665 38.000 -0.018 0.000 1.261 132 I HN 0.273 nan 8.210 nan 0.000 0.448 133 V N 6.266 126.177 119.914 -0.005 0.000 2.398 133 V HA 0.402 4.523 4.120 0.002 0.000 0.286 133 V C -0.130 175.967 176.094 0.004 0.000 1.026 133 V CA -0.719 61.579 62.300 -0.003 0.000 0.868 133 V CB 1.531 33.346 31.823 -0.015 0.000 0.982 133 V HN 0.634 nan 8.190 nan 0.000 0.443 134 N N 3.151 121.854 118.700 0.005 0.000 2.392 134 N HA 0.441 5.182 4.740 0.002 0.000 0.283 134 N C -0.792 174.723 175.510 0.009 0.000 1.003 134 N CA -0.412 52.644 53.050 0.010 0.000 0.892 134 N CB 2.477 40.967 38.487 0.005 0.000 1.193 134 N HN 0.368 nan 8.380 nan 0.000 0.487 135 V N 1.645 121.568 119.914 0.015 0.000 2.432 135 V HA 0.316 4.437 4.120 0.002 0.000 0.271 135 V C 1.409 177.515 176.094 0.019 0.000 1.046 135 V CA -0.433 61.878 62.300 0.018 0.000 0.945 135 V CB 0.720 32.558 31.823 0.025 0.000 0.992 135 V HN 0.743 nan 8.190 nan 0.000 0.471 136 G N 3.405 112.214 108.800 0.016 0.000 2.583 136 G HA2 0.222 4.183 3.960 0.002 0.000 0.275 136 G HA3 0.222 4.183 3.960 0.002 0.000 0.275 136 G C 0.336 175.266 174.900 0.050 0.000 1.342 136 G CA -0.203 44.904 45.100 0.012 0.000 1.030 136 G HN 0.729 nan 8.290 nan 0.000 0.520 137 S N -1.274 114.466 115.700 0.066 0.000 2.549 137 S HA 0.096 4.567 4.470 0.002 0.000 0.283 137 S C 1.342 176.070 174.600 0.214 0.000 1.320 137 S CA -0.626 57.688 58.200 0.190 0.000 1.058 137 S CB 0.070 63.419 63.200 0.248 0.000 0.882 137 S HN 0.376 nan 8.310 nan 0.000 0.498 138 L N 3.726 125.114 121.223 0.276 0.000 2.660 138 L HA 0.244 4.585 4.340 0.002 0.000 0.238 138 L C 1.216 178.137 176.870 0.086 0.000 1.161 138 L CA 0.111 55.035 54.840 0.139 0.000 0.937 138 L CB -0.704 41.414 42.059 0.098 0.000 1.122 138 L HN 0.759 nan 8.230 nan 0.000 0.435 139 A N -0.339 122.575 122.820 0.157 0.000 2.579 139 A HA 0.570 4.891 4.320 0.002 0.000 0.254 139 A C 0.836 178.514 177.584 0.156 0.000 0.873 139 A CA 0.162 52.244 52.037 0.075 0.000 1.106 139 A CB -0.001 18.967 19.000 -0.053 0.000 1.222 139 A HN 0.421 nan 8.150 nan 0.000 0.470 140 G N 0.441 109.321 108.800 0.133 0.000 2.697 140 G HA2 -0.181 3.780 3.960 0.002 0.000 0.240 140 G HA3 -0.181 3.780 3.960 0.002 0.000 0.240 140 G C 0.091 175.080 174.900 0.149 0.000 1.346 140 G CA 0.296 45.464 45.100 0.114 0.000 0.887 140 G HN 0.670 nan 8.290 nan 0.000 0.569 141 K N 0.307 120.761 120.400 0.090 0.000 2.861 141 K HA 0.402 4.723 4.320 0.002 0.000 0.210 141 K C 0.052 176.771 176.600 0.198 0.000 1.112 141 K CA -0.116 56.177 56.287 0.011 0.000 1.076 141 K CB -0.147 32.220 32.500 -0.223 0.000 0.853 141 K HN 0.461 nan 8.250 nan 0.000 0.463 142 N N 1.102 119.988 118.700 0.309 0.000 2.342 142 N HA 0.362 5.103 4.740 0.002 0.000 0.293 142 N C -2.763 172.976 175.510 0.382 0.000 1.026 142 N CA -2.101 51.140 53.050 0.319 0.000 0.857 142 N CB 1.502 40.119 38.487 0.217 0.000 1.256 142 N HN -0.029 nan 8.380 nan 0.000 0.484 143 P HA 0.173 nan 4.420 nan 0.000 0.269 143 P C -1.323 176.068 177.300 0.152 0.000 1.209 143 P CA 0.034 63.169 63.100 0.058 0.000 0.776 143 P CB 0.259 31.932 31.700 -0.045 0.000 0.876 144 F N -0.837 119.159 119.950 0.075 0.000 2.601 144 F HA 0.539 5.068 4.527 0.002 0.000 0.309 144 F C -0.040 175.791 175.800 0.051 0.000 1.089 144 F CA -1.889 56.147 58.000 0.060 0.000 0.940 144 F CB 1.093 40.129 39.000 0.061 0.000 1.273 144 F HN 0.208 nan 8.300 nan 0.000 0.450 145 K N 0.791 121.316 120.400 0.207 0.000 2.524 145 K HA 0.445 4.766 4.320 0.002 0.000 0.279 145 K C 0.866 177.565 176.600 0.164 0.000 0.993 145 K CA 0.472 56.835 56.287 0.126 0.000 1.030 145 K CB 0.175 32.747 32.500 0.121 0.000 0.891 145 K HN 1.677 nan 8.250 nan 0.000 0.488 146 G N 1.872 110.717 108.800 0.075 0.000 2.179 146 G HA2 -0.266 3.695 3.960 0.002 0.000 0.260 146 G HA3 -0.266 3.695 3.960 0.002 0.000 0.260 146 G C 0.626 175.556 174.900 0.051 0.000 0.977 146 G CA 0.089 45.242 45.100 0.088 0.000 0.641 146 G HN 0.993 nan 8.290 nan 0.000 0.533 147 G N -0.237 108.458 108.800 -0.174 0.000 3.502 147 G HA2 0.608 4.569 3.960 0.002 0.000 0.267 147 G HA3 0.608 4.569 3.960 0.002 0.000 0.267 147 G C 1.507 176.251 174.900 -0.260 0.000 1.090 147 G CA 1.674 46.530 45.100 -0.407 0.000 0.795 147 G HN 1.316 nan 8.290 nan 0.000 0.535 148 A N 1.492 124.251 122.820 -0.102 0.000 1.869 148 A HA 0.010 4.331 4.320 0.002 0.000 0.218 148 A C 2.779 180.413 177.584 0.083 0.000 1.203 148 A CA 2.642 54.686 52.037 0.011 0.000 0.638 148 A CB -0.881 18.196 19.000 0.128 0.000 0.831 148 A HN 0.859 nan 8.150 nan 0.000 0.450 149 A N -2.190 120.699 122.820 0.115 0.000 1.873 149 A HA -0.069 4.252 4.320 0.002 0.000 0.215 149 A C 2.188 179.643 177.584 -0.215 0.000 1.186 149 A CA 1.736 53.648 52.037 -0.208 0.000 0.616 149 A CB -0.847 18.063 19.000 -0.151 0.000 0.823 149 A HN 0.738 nan 8.150 nan 0.000 0.442 150 Y N 1.530 121.739 120.300 -0.151 0.000 2.145 150 Y HA -0.233 4.317 4.550 0.001 0.000 0.286 150 Y C 2.340 178.198 175.900 -0.071 0.000 1.145 150 Y CA 2.182 60.234 58.100 -0.079 0.000 1.148 150 Y CB -0.225 38.261 38.460 0.044 0.000 0.981 150 Y HN 0.338 nan 8.280 nan 0.000 0.507 151 N N 0.286 118.930 118.700 -0.093 0.000 2.120 151 N HA -0.184 4.557 4.740 0.002 0.000 0.188 151 N C 2.006 177.382 175.510 -0.224 0.000 1.024 151 N CA 1.376 54.329 53.050 -0.163 0.000 0.852 151 N CB -0.722 37.535 38.487 -0.383 0.000 1.003 151 N HN 0.492 nan 8.380 nan 0.000 0.424 152 A N 1.227 123.904 122.820 -0.239 0.000 1.908 152 A HA -0.188 4.133 4.320 0.002 0.000 0.218 152 A C 2.499 179.999 177.584 -0.140 0.000 1.181 152 A CA 2.352 54.289 52.037 -0.167 0.000 0.627 152 A CB -0.803 18.146 19.000 -0.085 0.000 0.818 152 A HN 0.498 nan 8.150 nan 0.000 0.445 153 S N -0.722 114.831 115.700 -0.245 0.000 2.387 153 S HA -0.100 4.371 4.470 0.002 0.000 0.226 153 S C 1.850 176.360 174.600 -0.149 0.000 1.026 153 S CA 1.236 59.303 58.200 -0.222 0.000 0.972 153 S CB -0.191 62.834 63.200 -0.292 0.000 0.814 153 S HN 0.425 nan 8.310 nan 0.000 0.477 154 K N 0.553 120.846 120.400 -0.178 0.000 2.103 154 K HA 0.185 4.506 4.320 0.002 0.000 0.204 154 K C 1.655 178.305 176.600 0.083 0.000 1.052 154 K CA 0.705 56.935 56.287 -0.094 0.000 0.945 154 K CB -0.635 31.758 32.500 -0.178 0.000 0.722 154 K HN 0.438 nan 8.250 nan 0.000 0.443 155 F N 0.926 120.813 119.950 -0.105 0.000 2.163 155 F HA -0.018 4.509 4.527 -0.001 0.000 0.297 155 F C 2.488 178.259 175.800 -0.048 0.000 1.094 155 F CA 1.251 59.219 58.000 -0.053 0.000 1.290 155 F CB -1.179 37.800 39.000 -0.035 0.000 1.017 155 F HN 0.113 nan 8.300 nan 0.000 0.483 156 G N 0.057 108.946 108.800 0.147 0.000 2.440 156 G HA2 -0.279 3.682 3.960 0.002 0.000 0.218 156 G HA3 -0.279 3.682 3.960 0.002 0.000 0.218 156 G C 1.747 176.662 174.900 0.026 0.000 1.154 156 G CA 0.995 46.130 45.100 0.060 0.000 0.767 156 G HN 0.319 nan 8.290 nan 0.000 0.552 157 L N 0.493 121.721 121.223 0.008 0.000 2.043 157 L HA -0.038 4.303 4.340 0.002 0.000 0.212 157 L C 2.753 179.619 176.870 -0.007 0.000 1.075 157 L CA 1.489 56.327 54.840 -0.004 0.000 0.752 157 L CB -0.376 41.669 42.059 -0.023 0.000 0.891 157 L HN 0.245 nan 8.230 nan 0.000 0.432 158 L N -1.164 120.046 121.223 -0.020 0.000 2.083 158 L HA -0.120 4.221 4.340 0.002 0.000 0.209 158 L C 2.518 179.378 176.870 -0.017 0.000 1.083 158 L CA 1.192 56.010 54.840 -0.036 0.000 0.752 158 L CB -1.387 40.619 42.059 -0.088 0.000 0.899 158 L HN 0.460 nan 8.230 nan 0.000 0.433 159 G N 0.319 109.119 108.800 0.000 0.000 2.402 159 G HA2 -0.270 3.691 3.960 0.002 0.000 0.216 159 G HA3 -0.270 3.691 3.960 0.002 0.000 0.216 159 G C 1.574 176.477 174.900 0.004 0.000 1.162 159 G CA 0.771 45.875 45.100 0.006 0.000 0.777 159 G HN 0.241 nan 8.290 nan 0.000 0.539 160 L N 1.487 122.715 121.223 0.008 0.000 2.017 160 L HA 0.142 4.483 4.340 0.002 0.000 0.208 160 L C 2.957 179.838 176.870 0.019 0.000 1.073 160 L CA 2.400 57.250 54.840 0.017 0.000 0.745 160 L CB -0.872 41.207 42.059 0.033 0.000 0.894 160 L HN 0.213 nan 8.230 nan 0.000 0.432 161 A N -0.375 122.451 122.820 0.010 0.000 1.902 161 A HA -0.021 4.300 4.320 0.002 0.000 0.217 161 A C 2.341 179.926 177.584 0.001 0.000 1.181 161 A CA 1.490 53.529 52.037 0.004 0.000 0.623 161 A CB -1.627 17.372 19.000 -0.003 0.000 0.818 161 A HN 0.564 nan 8.150 nan 0.000 0.443 162 G N -0.471 108.328 108.800 -0.002 0.000 2.421 162 G HA2 -0.004 3.957 3.960 0.002 0.000 0.216 162 G HA3 -0.004 3.957 3.960 0.002 0.000 0.216 162 G C 1.756 176.657 174.900 0.001 0.000 1.171 162 G CA 1.496 46.594 45.100 -0.003 0.000 0.775 162 G HN 0.785 nan 8.290 nan 0.000 0.543 163 A N 1.122 123.944 122.820 0.004 0.000 1.898 163 A HA 0.325 4.646 4.320 0.002 0.000 0.216 163 A C 2.824 180.414 177.584 0.009 0.000 1.181 163 A CA 2.169 54.209 52.037 0.005 0.000 0.620 163 A CB -0.814 18.189 19.000 0.005 0.000 0.819 163 A HN 0.793 nan 8.150 nan 0.000 0.442 164 A N -0.529 122.298 122.820 0.013 0.000 1.908 164 A HA -0.181 4.140 4.320 0.002 0.000 0.218 164 A C 2.271 179.858 177.584 0.005 0.000 1.181 164 A CA 1.931 53.975 52.037 0.013 0.000 0.627 164 A CB -0.581 18.428 19.000 0.014 0.000 0.818 164 A HN 0.608 nan 8.150 nan 0.000 0.445 165 M N -0.455 119.147 119.600 0.003 0.000 2.108 165 M HA -0.148 4.333 4.480 0.002 0.000 0.261 165 M C 1.872 178.174 176.300 0.003 0.000 1.066 165 M CA 1.771 57.072 55.300 0.002 0.000 1.107 165 M CB -0.314 32.288 32.600 0.003 0.000 1.356 165 M HN 0.444 nan 8.290 nan 0.000 0.406 166 L N -0.299 120.926 121.223 0.003 0.000 2.093 166 L HA -0.211 4.130 4.340 0.002 0.000 0.208 166 L C 2.010 178.881 176.870 0.003 0.000 1.085 166 L CA 0.910 55.752 54.840 0.003 0.000 0.755 166 L CB -0.914 41.146 42.059 0.002 0.000 0.904 166 L HN 0.288 nan 8.230 nan 0.000 0.435 167 D N 0.431 120.832 120.400 0.003 0.000 2.097 167 D HA -0.110 4.531 4.640 0.002 0.000 0.197 167 D C 2.237 178.537 176.300 -0.001 0.000 0.984 167 D CA 1.347 55.348 54.000 0.002 0.000 0.826 167 D CB -0.030 40.773 40.800 0.005 0.000 0.973 167 D HN 0.309 nan 8.370 nan 0.000 0.460 168 L N 0.190 121.412 121.223 -0.002 0.000 2.509 168 L HA 0.179 4.520 4.340 0.002 0.000 0.222 168 L C 2.355 179.224 176.870 -0.002 0.000 1.123 168 L CA -0.061 54.776 54.840 -0.005 0.000 0.856 168 L CB -0.091 41.962 42.059 -0.010 0.000 0.985 168 L HN -0.119 nan 8.230 nan 0.000 0.456 169 R N 1.164 121.665 120.500 0.001 0.000 2.133 169 R HA -0.253 4.088 4.340 0.002 0.000 0.247 169 R C 2.058 178.359 176.300 0.003 0.000 1.151 169 R CA 1.914 58.016 56.100 0.004 0.000 0.971 169 R CB -0.055 30.248 30.300 0.005 0.000 0.866 169 R HN 0.379 nan 8.270 nan 0.000 0.447 170 E N -0.993 119.208 120.200 0.001 0.000 2.481 170 E HA -0.026 4.325 4.350 0.002 0.000 0.195 170 E C 0.319 176.919 176.600 -0.001 0.000 1.047 170 E CA 0.505 56.905 56.400 0.001 0.000 0.867 170 E CB 0.267 29.968 29.700 0.000 0.000 0.858 170 E HN 0.464 nan 8.360 nan 0.000 0.513 171 A N 0.990 123.808 122.820 -0.003 0.000 2.460 171 A HA 0.135 4.456 4.320 0.002 0.000 0.258 171 A C 0.552 178.133 177.584 -0.005 0.000 1.300 171 A CA 0.144 52.178 52.037 -0.005 0.000 0.913 171 A CB -0.233 18.763 19.000 -0.007 0.000 1.031 171 A HN 0.375 nan 8.150 nan 0.000 0.512 172 N N -1.239 117.459 118.700 -0.004 0.000 2.725 172 N HA -0.150 4.590 4.740 0.002 0.000 0.249 172 N C -0.927 174.581 175.510 -0.003 0.000 1.103 172 N CA 1.019 54.066 53.050 -0.005 0.000 0.707 172 N CB -1.587 36.894 38.487 -0.010 0.000 1.043 172 N HN 0.212 nan 8.380 nan 0.000 0.553 173 V N 1.411 121.323 119.914 -0.002 0.000 2.357 173 V HA 0.450 4.571 4.120 0.002 0.000 0.284 173 V C 0.385 176.480 176.094 0.002 0.000 1.018 173 V CA -0.596 61.703 62.300 -0.002 0.000 0.841 173 V CB 1.508 33.327 31.823 -0.008 0.000 0.991 173 V HN 0.179 nan 8.190 nan 0.000 0.437 174 R N 3.661 124.165 120.500 0.006 0.000 2.229 174 R HA 0.621 4.962 4.340 0.002 0.000 0.328 174 R C -0.849 175.455 176.300 0.007 0.000 1.009 174 R CA -0.419 55.688 56.100 0.011 0.000 0.864 174 R CB 1.527 31.840 30.300 0.021 0.000 1.085 174 R HN 0.482 nan 8.270 nan 0.000 0.453 175 V N 4.543 124.460 119.914 0.005 0.000 2.350 175 V HA 0.343 4.464 4.120 0.002 0.000 0.276 175 V C -0.273 175.825 176.094 0.006 0.000 1.028 175 V CA -0.626 61.675 62.300 0.002 0.000 0.860 175 V CB 1.477 33.300 31.823 -0.001 0.000 0.990 175 V HN 0.476 nan 8.190 nan 0.000 0.453 176 V N 4.866 124.784 119.914 0.007 0.000 2.588 176 V HA 0.521 4.642 4.120 0.002 0.000 0.304 176 V C -0.407 175.692 176.094 0.007 0.000 1.042 176 V CA -0.946 61.360 62.300 0.011 0.000 0.877 176 V CB 2.190 34.025 31.823 0.019 0.000 0.996 176 V HN 0.809 nan 8.190 nan 0.000 0.425 177 N N 2.612 121.316 118.700 0.006 0.000 2.419 177 N HA 0.513 5.254 4.740 0.002 0.000 0.277 177 N C -0.825 174.690 175.510 0.008 0.000 1.006 177 N CA -0.306 52.745 53.050 0.002 0.000 0.923 177 N CB 2.307 40.789 38.487 -0.007 0.000 1.140 177 N HN 0.413 nan 8.380 nan 0.000 0.488 178 V N 3.777 123.696 119.914 0.009 0.000 2.313 178 V HA 0.330 4.451 4.120 0.002 0.000 0.278 178 V C 0.006 176.108 176.094 0.013 0.000 1.017 178 V CA -0.617 61.692 62.300 0.015 0.000 0.823 178 V CB 0.729 32.558 31.823 0.010 0.000 1.010 178 V HN 0.424 nan 8.190 nan 0.000 0.443 179 L N 8.281 129.513 121.223 0.014 0.000 2.283 179 L HA 0.386 4.727 4.340 0.002 0.000 0.281 179 L C -1.183 175.701 176.870 0.022 0.000 1.033 179 L CA -1.448 53.400 54.840 0.014 0.000 0.848 179 L CB 1.706 43.765 42.059 0.000 0.000 1.226 179 L HN 0.400 nan 8.230 nan 0.000 0.429 180 P HA -0.067 nan 4.420 nan 0.000 0.221 180 P C 0.825 178.143 177.300 0.031 0.000 1.150 180 P CA 0.591 63.708 63.100 0.028 0.000 0.800 180 P CB 0.471 32.189 31.700 0.029 0.000 0.787 199 K N 2.607 123.004 120.400 -0.005 0.000 2.144 199 K HA 0.347 4.668 4.320 0.002 0.000 0.270 199 K C -1.951 174.642 176.600 -0.011 0.000 1.005 199 K CA -0.959 55.323 56.287 -0.008 0.000 0.932 199 K CB 0.771 33.267 32.500 -0.007 0.000 1.021 199 K HN 0.182 nan 8.250 nan 0.000 0.462 200 P HA -0.186 nan 4.420 nan 0.000 0.216 200 P C 0.281 177.566 177.300 -0.025 0.000 1.150 200 P CA 1.464 64.555 63.100 -0.016 0.000 0.837 200 P CB 0.347 32.038 31.700 -0.014 0.000 0.786 201 E N -0.084 120.102 120.200 -0.024 0.000 2.265 201 E HA -0.133 4.218 4.350 0.002 0.000 0.196 201 E C 1.757 178.330 176.600 -0.046 0.000 0.996 201 E CA 0.969 57.349 56.400 -0.032 0.000 0.832 201 E CB -0.718 28.969 29.700 -0.022 0.000 0.756 201 E HN 0.347 nan 8.360 nan 0.000 0.491 202 D N -0.452 119.929 120.400 -0.032 0.000 2.091 202 D HA -0.084 4.557 4.640 0.002 0.000 0.199 202 D C 2.013 178.281 176.300 -0.054 0.000 0.980 202 D CA 0.944 54.925 54.000 -0.032 0.000 0.831 202 D CB -0.291 40.506 40.800 -0.005 0.000 0.987 202 D HN 0.048 nan 8.370 nan 0.000 0.460 203 V N 1.984 121.874 119.914 -0.040 0.000 2.332 203 V HA -0.254 3.867 4.120 0.002 0.000 0.248 203 V C 2.617 178.660 176.094 -0.084 0.000 1.055 203 V CA 1.819 64.093 62.300 -0.043 0.000 1.038 203 V CB -0.933 30.878 31.823 -0.021 0.000 0.651 203 V HN 0.167 nan 8.190 nan 0.000 0.450 204 A N -0.890 121.876 122.820 -0.089 0.000 1.940 204 A HA -0.263 4.058 4.320 0.002 0.000 0.219 204 A C 2.226 179.688 177.584 -0.204 0.000 1.176 204 A CA 1.731 53.699 52.037 -0.115 0.000 0.631 204 A CB -0.440 18.509 19.000 -0.085 0.000 0.814 204 A HN 0.534 nan 8.150 nan 0.000 0.446 205 Q N -0.661 118.982 119.800 -0.261 0.000 2.079 205 Q HA -0.117 4.224 4.340 0.002 0.000 0.200 205 Q C 2.499 177.986 176.000 -0.855 0.000 0.974 205 Q CA 1.581 57.063 55.803 -0.535 0.000 0.840 205 Q CB -0.702 27.778 28.738 -0.429 0.000 0.898 205 Q HN 0.661 nan 8.270 nan 0.000 0.430 206 A N 0.386 122.948 122.820 -0.429 0.000 1.908 206 A HA -0.146 4.175 4.320 0.002 0.000 0.218 206 A C 2.440 179.938 177.584 -0.143 0.000 1.181 206 A CA 1.652 53.578 52.037 -0.186 0.000 0.627 206 A CB -0.731 18.262 19.000 -0.012 0.000 0.818 206 A HN 0.216 nan 8.150 nan 0.000 0.445 207 V N -0.283 119.537 119.914 -0.158 0.000 2.343 207 V HA -0.231 3.890 4.120 0.002 0.000 0.247 207 V C 2.489 178.502 176.094 -0.134 0.000 1.051 207 V CA 1.929 64.163 62.300 -0.111 0.000 1.036 207 V CB -0.785 30.972 31.823 -0.110 0.000 0.654 207 V HN 0.616 nan 8.190 nan 0.000 0.451 208 L N -0.297 120.789 121.223 -0.228 0.000 2.012 208 L HA -0.147 4.194 4.340 0.002 0.000 0.210 208 L C 2.244 179.115 176.870 0.001 0.000 1.073 208 L CA 2.138 56.877 54.840 -0.168 0.000 0.748 208 L CB -0.840 41.086 42.059 -0.223 0.000 0.891 208 L HN 0.238 nan 8.230 nan 0.000 0.431 209 F N 0.466 120.422 119.950 0.010 0.000 2.095 209 F HA -0.178 4.349 4.527 0.001 0.000 0.298 209 F C 2.669 178.478 175.800 0.016 0.000 1.104 209 F CA 1.030 59.041 58.000 0.018 0.000 1.232 209 F CB -1.843 37.164 39.000 0.012 0.000 0.987 209 F HN 0.224 nan 8.300 nan 0.000 0.475 210 A N -0.040 122.896 122.820 0.192 0.000 1.978 210 A HA -0.143 4.178 4.320 0.002 0.000 0.220 210 A C 2.291 179.919 177.584 0.073 0.000 1.170 210 A CA 1.511 53.611 52.037 0.105 0.000 0.636 210 A CB -1.086 17.948 19.000 0.057 0.000 0.810 210 A HN 0.436 nan 8.150 nan 0.000 0.448 211 L N -1.772 119.481 121.223 0.050 0.000 2.270 211 L HA -0.023 4.318 4.340 0.002 0.000 0.210 211 L C 2.357 179.294 176.870 0.111 0.000 1.104 211 L CA 0.999 55.857 54.840 0.031 0.000 0.804 211 L CB -0.169 41.833 42.059 -0.096 0.000 0.937 211 L HN 0.441 nan 8.230 nan 0.000 0.450 212 E N -1.139 119.151 120.200 0.151 0.000 2.256 212 E HA 0.003 4.354 4.350 0.002 0.000 0.198 212 E C 2.172 178.854 176.600 0.137 0.000 0.908 212 E CA 0.147 56.646 56.400 0.166 0.000 0.915 212 E CB 0.242 30.060 29.700 0.196 0.000 0.890 212 E HN 0.200 nan 8.360 nan 0.000 0.484 213 M N 0.960 120.640 119.600 0.134 0.000 2.091 213 M HA -0.014 4.467 4.480 0.002 0.000 0.259 213 M C -0.564 175.798 176.300 0.102 0.000 1.076 213 M CA 1.546 56.902 55.300 0.093 0.000 1.111 213 M CB -2.314 30.320 32.600 0.056 0.000 1.291 213 M HN -0.053 nan 8.290 nan 0.000 0.417 214 P HA -0.118 nan 4.420 nan 0.000 0.212 214 P C 1.148 178.576 177.300 0.213 0.000 0.907 214 P CA 2.458 65.627 63.100 0.116 0.000 0.993 214 P CB -0.360 31.391 31.700 0.085 0.000 0.646 215 G N -2.083 106.802 108.800 0.142 0.000 2.674 215 G HA2 -0.357 3.604 3.960 0.002 0.000 0.236 215 G HA3 -0.357 3.604 3.960 0.002 0.000 0.236 215 G C 0.916 175.833 174.900 0.029 0.000 1.178 215 G CA 1.117 46.269 45.100 0.087 0.000 0.721 215 G HN 0.489 nan 8.290 nan 0.000 0.515 216 H N 1.265 120.343 119.070 0.014 0.000 2.547 216 H HA 0.574 5.130 4.556 0.001 0.000 0.274 216 H C 1.632 176.964 175.328 0.008 0.000 1.024 216 H CA 0.995 57.049 56.048 0.009 0.000 1.155 216 H CB -0.202 29.564 29.762 0.007 0.000 1.344 216 H HN 1.588 nan 8.280 nan 0.000 0.598 217 A N -0.171 122.714 122.820 0.108 0.000 2.519 217 A HA -0.270 4.051 4.320 0.002 0.000 0.297 217 A C 1.034 178.653 177.584 0.059 0.000 1.472 217 A CA 1.209 53.285 52.037 0.063 0.000 0.739 217 A CB -1.827 17.196 19.000 0.038 0.000 1.096 217 A HN 0.375 nan 8.150 nan 0.000 0.414 218 M N -1.082 118.554 119.600 0.059 0.000 2.504 218 M HA 0.235 4.716 4.480 0.002 0.000 0.222 218 M C 0.584 176.898 176.300 0.022 0.000 1.566 218 M CA 0.924 56.245 55.300 0.035 0.000 1.099 218 M CB 0.494 33.110 32.600 0.026 0.000 1.428 218 M HN 0.442 nan 8.290 nan 0.000 0.556 219 V N 1.894 121.824 119.914 0.025 0.000 2.470 219 V HA 0.154 4.275 4.120 0.002 0.000 0.276 219 V C 0.918 177.025 176.094 0.022 0.000 1.040 219 V CA 0.552 62.864 62.300 0.020 0.000 1.008 219 V CB 0.570 32.407 31.823 0.024 0.000 0.990 219 V HN 0.616 nan 8.190 nan 0.000 0.477 220 S N 2.572 118.281 115.700 0.015 0.000 2.603 220 S HA 0.342 4.813 4.470 0.002 0.000 0.232 220 S C 0.167 174.773 174.600 0.009 0.000 1.016 220 S CA -0.307 57.900 58.200 0.012 0.000 0.976 220 S CB 0.266 63.471 63.200 0.007 0.000 0.921 220 S HN 0.785 nan 8.310 nan 0.000 0.516 221 E N 0.334 120.541 120.200 0.012 0.000 2.397 221 E HA 0.485 4.836 4.350 0.002 0.000 0.293 221 E C -1.942 174.668 176.600 0.018 0.000 0.930 221 E CA -0.519 55.887 56.400 0.010 0.000 0.793 221 E CB 1.369 31.069 29.700 -0.000 0.000 1.259 221 E HN 0.369 nan 8.360 nan 0.000 0.406 222 I N 3.250 123.836 120.570 0.027 0.000 2.436 222 I HA 0.390 4.561 4.170 0.002 0.000 0.289 222 I C -0.360 175.778 176.117 0.035 0.000 1.010 222 I CA -0.688 60.637 61.300 0.042 0.000 1.098 222 I CB 1.938 39.983 38.000 0.075 0.000 1.266 222 I HN 0.487 nan 8.210 nan 0.000 0.434 223 E N 6.872 127.091 120.200 0.032 0.000 2.199 223 E HA 0.638 4.989 4.350 0.002 0.000 0.269 223 E C -1.589 175.033 176.600 0.035 0.000 0.899 223 E CA -0.675 55.741 56.400 0.026 0.000 0.772 223 E CB 1.819 31.527 29.700 0.014 0.000 1.155 223 E HN 0.498 nan 8.360 nan 0.000 0.408 224 L N 4.011 125.255 121.223 0.034 0.000 2.331 224 L HA 0.542 4.883 4.340 0.002 0.000 0.275 224 L C 0.395 177.282 176.870 0.027 0.000 1.022 224 L CA -1.200 53.662 54.840 0.037 0.000 0.812 224 L CB 1.431 43.513 42.059 0.037 0.000 1.257 224 L HN 0.558 nan 8.230 nan 0.000 0.435 225 R N 1.604 122.120 120.500 0.026 0.000 2.623 225 R HA 0.302 4.643 4.340 0.002 0.000 0.271 225 R C -2.275 174.035 176.300 0.017 0.000 1.043 225 R CA -1.165 54.947 56.100 0.020 0.000 1.083 225 R CB -0.450 29.861 30.300 0.019 0.000 0.974 225 R HN 0.394 nan 8.270 nan 0.000 0.436 226 P HA 0.000 nan 4.420 nan 0.000 0.216 226 P CA 0.000 63.106 63.100 0.010 0.000 0.800 226 P CB 0.000 31.706 31.700 0.011 0.000 0.726