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 3ngj_1_C DATA FIRST_RESID -2 DATA SEQUENCE PGSMDKATLA KYIDHTLLKA DATEEQIRKL CSEAAEYKFA SVCVNPTWVP DATA SEQUENCE LCAELLKGTG VKVCTVIGFP LGATPSEVKA YETKVAVEQG AEEVDMVINI DATA SEQUENCE GMVKAKKYDD VEKDVKAVVD ASGKALTKVI IECCYLTNEE KVEVCKRCVA DATA SEQUENCE AGAEYVKTST GFGTHGATPE DVKLMKDTVG DKALVKAAGG IRTFDDAMKM DATA SEQUENCE INNGASRIGA SAGIAILNGI H 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 P HA 0.000 nan 4.420 nan 0.000 0.216 -2 P C 0.000 177.311 177.300 0.018 0.000 1.155 -2 P CA 0.000 63.109 63.100 0.014 0.000 0.800 -2 P CB 0.000 31.707 31.700 0.012 0.000 0.726 -1 G N 0.823 109.637 108.800 0.022 0.000 2.148 -1 G HA2 -0.122 3.842 3.960 0.005 0.000 0.254 -1 G HA3 -0.122 3.842 3.960 0.005 0.000 0.254 -1 G C 0.341 175.262 174.900 0.034 0.000 0.981 -1 G CA 0.395 45.512 45.100 0.028 0.000 0.670 -1 G HN 1.111 nan 8.290 nan 0.000 0.528 0 S N -0.879 114.841 115.700 0.033 0.000 2.593 0 S HA 0.664 5.137 4.470 0.005 0.000 0.269 0 S C 0.572 175.207 174.600 0.059 0.000 1.334 0 S CA 0.059 58.285 58.200 0.043 0.000 1.015 0 S CB 1.420 64.640 63.200 0.034 0.000 0.912 0 S HN 1.018 nan 8.310 nan 0.000 0.541 1 M N 2.991 122.644 119.600 0.089 0.000 2.246 1 M HA 0.241 4.724 4.480 0.005 0.000 0.350 1 M C -0.586 175.769 176.300 0.091 0.000 1.406 1 M CA -0.139 55.231 55.300 0.116 0.000 1.089 1 M CB -0.428 32.283 32.600 0.185 0.000 1.782 1 M HN 0.854 nan 8.290 nan 0.000 0.457 2 D N 3.785 124.237 120.400 0.086 0.000 2.506 2 D HA 0.576 5.219 4.640 0.005 0.000 0.254 2 D C 0.629 176.981 176.300 0.087 0.000 1.089 2 D CA -0.111 53.925 54.000 0.061 0.000 1.050 2 D CB 0.453 41.281 40.800 0.045 0.000 1.221 2 D HN 0.486 nan 8.370 nan 0.000 0.589 3 K N -0.153 120.287 120.400 0.067 0.000 2.062 3 K HA 0.193 4.516 4.320 0.005 0.000 0.205 3 K C 2.090 178.756 176.600 0.111 0.000 1.051 3 K CA 1.672 58.012 56.287 0.089 0.000 0.941 3 K CB -1.356 31.185 32.500 0.068 0.000 0.719 3 K HN 0.592 nan 8.250 nan 0.000 0.440 4 A N 1.026 123.896 122.820 0.084 0.000 1.902 4 A HA -0.099 4.224 4.320 0.005 0.000 0.217 4 A C 2.614 180.266 177.584 0.114 0.000 1.181 4 A CA 2.434 54.518 52.037 0.079 0.000 0.623 4 A CB -0.965 18.064 19.000 0.048 0.000 0.818 4 A HN 0.485 nan 8.150 nan 0.000 0.443 5 T N 0.060 114.693 114.554 0.131 0.000 2.737 5 T HA -0.123 4.230 4.350 0.005 0.000 0.265 5 T C 1.833 176.713 174.700 0.300 0.000 1.038 5 T CA 1.494 63.702 62.100 0.180 0.000 1.144 5 T CB -0.372 68.602 68.868 0.177 0.000 0.866 5 T HN 0.278 nan 8.240 nan 0.000 0.434 6 L N 1.573 122.961 121.223 0.275 0.000 2.083 6 L HA 0.132 4.475 4.340 0.005 0.000 0.209 6 L C 2.589 179.673 176.870 0.356 0.000 1.083 6 L CA 1.651 56.676 54.840 0.308 0.000 0.752 6 L CB -1.123 41.064 42.059 0.214 0.000 0.899 6 L HN 0.235 nan 8.230 nan 0.000 0.433 7 A N -1.049 121.953 122.820 0.304 0.000 1.978 7 A HA -0.177 4.146 4.320 0.005 0.000 0.220 7 A C 2.085 179.882 177.584 0.356 0.000 1.170 7 A CA 1.437 53.703 52.037 0.381 0.000 0.636 7 A CB -0.468 18.674 19.000 0.236 0.000 0.810 7 A HN 0.335 nan 8.150 nan 0.000 0.448 8 K N -1.129 119.420 120.400 0.247 0.000 2.525 8 K HA 0.037 4.360 4.320 0.005 0.000 0.192 8 K C 0.866 177.508 176.600 0.071 0.000 1.029 8 K CA 0.558 56.927 56.287 0.136 0.000 1.029 8 K CB -0.389 32.141 32.500 0.049 0.000 0.814 8 K HN 0.753 nan 8.250 nan 0.000 0.503 9 Y N 0.023 120.384 120.300 0.100 0.000 2.519 9 Y HA 0.125 4.678 4.550 0.005 0.000 0.287 9 Y C 0.928 176.846 175.900 0.031 0.000 1.128 9 Y CA 0.037 58.177 58.100 0.067 0.000 1.282 9 Y CB 0.277 38.768 38.460 0.052 0.000 1.027 9 Y HN -0.139 nan 8.280 nan 0.000 0.551 10 I N 1.064 121.738 120.570 0.173 0.000 2.342 10 I HA 0.088 4.261 4.170 0.005 0.000 0.291 10 I C -0.815 175.264 176.117 -0.063 0.000 1.010 10 I CA -0.421 60.861 61.300 -0.030 0.000 1.308 10 I CB 0.839 38.660 38.000 -0.298 0.000 1.400 10 I HN -0.086 nan 8.210 nan 0.000 0.488 11 D N 4.761 125.113 120.400 -0.080 0.000 2.412 11 D HA 0.137 4.780 4.640 0.005 0.000 0.224 11 D C -0.249 176.004 176.300 -0.078 0.000 1.093 11 D CA -0.264 53.703 54.000 -0.055 0.000 0.850 11 D CB 0.492 41.254 40.800 -0.063 0.000 1.046 11 D HN 0.318 nan 8.370 nan 0.000 0.507 12 H N 1.450 120.399 119.070 -0.202 0.000 2.944 12 H HA 0.269 4.829 4.556 0.006 0.000 0.278 12 H C -0.587 174.680 175.328 -0.102 0.000 1.083 12 H CA 0.187 56.100 56.048 -0.226 0.000 1.479 12 H CB 0.146 29.845 29.762 -0.105 0.000 1.486 12 H HN 0.030 nan 8.280 nan 0.000 0.493 13 T N 6.475 120.902 114.554 -0.213 0.000 2.807 13 T HA 0.426 4.779 4.350 0.005 0.000 0.279 13 T C -0.978 173.612 174.700 -0.183 0.000 0.993 13 T CA -0.725 61.281 62.100 -0.156 0.000 0.970 13 T CB 1.011 69.829 68.868 -0.084 0.000 0.950 13 T HN 0.412 nan 8.240 nan 0.000 0.441 14 L N 4.404 125.546 121.223 -0.135 0.000 2.491 14 L HA 0.535 4.879 4.340 0.005 0.000 0.267 14 L C -0.798 176.071 176.870 -0.002 0.000 0.971 14 L CA -0.152 54.634 54.840 -0.090 0.000 0.857 14 L CB 1.067 43.035 42.059 -0.151 0.000 1.226 14 L HN 0.722 nan 8.230 nan 0.000 0.408 15 L N 3.546 124.827 121.223 0.097 0.000 3.217 15 L HA 0.339 4.682 4.340 0.005 0.000 0.288 15 L C 0.512 177.604 176.870 0.370 0.000 1.202 15 L CA -0.390 54.580 54.840 0.216 0.000 1.027 15 L CB 0.279 42.504 42.059 0.276 0.000 1.427 15 L HN 0.500 nan 8.230 nan 0.000 0.600 16 K N 0.868 121.430 120.400 0.270 0.000 2.485 16 K HA 0.114 4.438 4.320 0.005 0.000 0.277 16 K C 1.290 178.036 176.600 0.244 0.000 0.990 16 K CA 0.338 56.784 56.287 0.266 0.000 0.994 16 K CB 1.333 33.910 32.500 0.128 0.000 0.906 16 K HN 0.104 nan 8.250 nan 0.000 0.488 17 A N 2.956 125.921 122.820 0.242 0.000 1.978 17 A HA -0.167 4.157 4.320 0.005 0.000 0.220 17 A C 1.168 178.848 177.584 0.159 0.000 1.170 17 A CA 1.920 54.065 52.037 0.180 0.000 0.636 17 A CB -0.273 18.814 19.000 0.146 0.000 0.810 17 A HN 0.876 nan 8.150 nan 0.000 0.448 18 D N -0.413 120.073 120.400 0.143 0.000 2.427 18 D HA 0.420 5.063 4.640 0.005 0.000 0.224 18 D C 0.447 176.824 176.300 0.128 0.000 1.157 18 D CA 0.308 54.382 54.000 0.124 0.000 0.828 18 D CB -0.668 40.185 40.800 0.089 0.000 0.974 18 D HN 0.341 nan 8.370 nan 0.000 0.498 19 A N 0.868 123.782 122.820 0.156 0.000 2.498 19 A HA 0.457 4.781 4.320 0.005 0.000 0.239 19 A C 0.816 178.479 177.584 0.132 0.000 1.068 19 A CA 0.090 52.185 52.037 0.097 0.000 0.766 19 A CB 0.040 19.076 19.000 0.060 0.000 1.003 19 A HN 0.377 nan 8.150 nan 0.000 0.497 20 T N -0.968 113.576 114.554 -0.017 0.000 2.945 20 T HA 0.407 4.760 4.350 0.005 0.000 0.286 20 T C 0.855 175.389 174.700 -0.277 0.000 1.025 20 T CA -0.013 62.086 62.100 -0.001 0.000 1.039 20 T CB 1.476 70.346 68.868 0.004 0.000 1.068 20 T HN 0.743 nan 8.240 nan 0.000 0.497 21 E N 0.552 120.652 120.200 -0.166 0.000 2.114 21 E HA -0.289 4.065 4.350 0.005 0.000 0.199 21 E C 1.503 177.946 176.600 -0.261 0.000 1.008 21 E CA 1.929 58.136 56.400 -0.322 0.000 0.810 21 E CB -0.048 29.700 29.700 0.081 0.000 0.739 21 E HN 0.788 nan 8.360 nan 0.000 0.456 22 E N 0.378 120.499 120.200 -0.132 0.000 2.110 22 E HA -0.190 4.163 4.350 0.005 0.000 0.193 22 E C 2.104 178.626 176.600 -0.130 0.000 0.988 22 E CA 1.311 57.654 56.400 -0.094 0.000 0.804 22 E CB -0.090 29.583 29.700 -0.045 0.000 0.745 22 E HN 0.364 nan 8.360 nan 0.000 0.458 23 Q N -0.357 119.341 119.800 -0.171 0.000 2.123 23 Q HA -0.070 4.273 4.340 0.005 0.000 0.199 23 Q C 1.959 177.817 176.000 -0.237 0.000 0.966 23 Q CA 0.733 56.434 55.803 -0.170 0.000 0.845 23 Q CB 0.046 28.690 28.738 -0.157 0.000 0.907 23 Q HN 0.268 nan 8.270 nan 0.000 0.439 24 I N 0.590 120.917 120.570 -0.405 0.000 2.252 24 I HA -0.227 3.947 4.170 0.005 0.000 0.245 24 I C 2.178 178.147 176.117 -0.248 0.000 1.102 24 I CA 1.407 62.433 61.300 -0.457 0.000 1.385 24 I CB -0.808 36.643 38.000 -0.915 0.000 1.064 24 I HN 0.220 nan 8.210 nan 0.000 0.414 25 R N 0.717 121.095 120.500 -0.203 0.000 2.091 25 R HA -0.223 4.120 4.340 0.005 0.000 0.238 25 R C 2.268 178.541 176.300 -0.044 0.000 1.136 25 R CA 1.458 57.503 56.100 -0.092 0.000 0.959 25 R CB -0.270 29.989 30.300 -0.068 0.000 0.856 25 R HN 0.125 nan 8.270 nan 0.000 0.437 26 K N 1.122 121.493 120.400 -0.048 0.000 2.057 26 K HA -0.130 4.193 4.320 0.005 0.000 0.207 26 K C 1.854 178.486 176.600 0.055 0.000 1.049 26 K CA 1.071 57.361 56.287 0.004 0.000 0.931 26 K CB -0.464 32.034 32.500 -0.003 0.000 0.714 26 K HN 0.035 nan 8.250 nan 0.000 0.440 27 L N 0.261 121.485 121.223 0.002 0.000 2.012 27 L HA -0.232 4.111 4.340 0.005 0.000 0.210 27 L C 2.078 179.050 176.870 0.169 0.000 1.073 27 L CA 1.832 56.695 54.840 0.039 0.000 0.748 27 L CB -0.676 41.300 42.059 -0.139 0.000 0.891 27 L HN 0.309 nan 8.230 nan 0.000 0.431 28 C N -1.765 117.579 119.300 0.073 0.000 2.446 28 C HA -0.132 4.331 4.460 0.005 0.000 0.277 28 C C 3.215 178.262 174.990 0.095 0.000 1.275 28 C CA 1.126 60.196 59.018 0.086 0.000 1.727 28 C CB -0.974 26.786 27.740 0.034 0.000 2.010 28 C HN 0.736 nan 8.230 nan 0.000 0.486 29 S N 0.465 116.209 115.700 0.073 0.000 2.368 29 S HA -0.188 4.285 4.470 0.005 0.000 0.225 29 S C 1.760 176.406 174.600 0.077 0.000 1.030 29 S CA 1.758 59.989 58.200 0.052 0.000 0.999 29 S CB -0.317 62.905 63.200 0.037 0.000 0.844 29 S HN 0.699 nan 8.310 nan 0.000 0.459 30 E N 0.799 121.097 120.200 0.163 0.000 2.058 30 E HA -0.116 4.237 4.350 0.005 0.000 0.194 30 E C 2.436 179.129 176.600 0.154 0.000 0.997 30 E CA 1.161 57.703 56.400 0.235 0.000 0.801 30 E CB -0.363 29.549 29.700 0.353 0.000 0.746 30 E HN 0.648 nan 8.360 nan 0.000 0.450 31 A N 1.440 124.399 122.820 0.231 0.000 1.902 31 A HA -0.107 4.216 4.320 0.005 0.000 0.217 31 A C 2.390 179.974 177.584 0.001 0.000 1.181 31 A CA 1.650 53.809 52.037 0.204 0.000 0.623 31 A CB -0.634 18.589 19.000 0.371 0.000 0.818 31 A HN 0.295 nan 8.150 nan 0.000 0.443 32 A N -0.210 122.617 122.820 0.011 0.000 1.877 32 A HA -0.204 4.120 4.320 0.005 0.000 0.216 32 A C 2.055 179.558 177.584 -0.134 0.000 1.186 32 A CA 1.903 53.914 52.037 -0.044 0.000 0.620 32 A CB -0.564 18.421 19.000 -0.025 0.000 0.822 32 A HN 0.694 nan 8.150 nan 0.000 0.443 33 E N -1.523 118.564 120.200 -0.189 0.000 2.047 33 E HA -0.194 4.159 4.350 0.005 0.000 0.191 33 E C 1.431 177.686 176.600 -0.575 0.000 0.987 33 E CA 1.324 57.499 56.400 -0.374 0.000 0.799 33 E CB -0.234 29.187 29.700 -0.465 0.000 0.752 33 E HN 0.746 nan 8.360 nan 0.000 0.449 34 Y N 0.478 120.522 120.300 -0.427 0.000 2.466 34 Y HA 0.153 4.706 4.550 0.005 0.000 0.272 34 Y C -0.008 175.558 175.900 -0.555 0.000 1.169 34 Y CA 0.112 57.844 58.100 -0.613 0.000 1.285 34 Y CB 0.646 38.426 38.460 -1.133 0.000 1.078 34 Y HN -0.142 nan 8.280 nan 0.000 0.523 35 K N -0.403 119.826 120.400 -0.284 0.000 3.150 35 K HA -0.204 4.119 4.320 0.005 0.000 0.267 35 K C -0.802 175.785 176.600 -0.021 0.000 1.028 35 K CA 0.373 56.590 56.287 -0.117 0.000 0.753 35 K CB -2.654 29.804 32.500 -0.071 0.000 1.288 35 K HN 0.206 nan 8.250 nan 0.000 0.473 36 F N 0.426 120.411 119.950 0.058 0.000 2.485 36 F HA 0.136 4.666 4.527 0.005 0.000 0.327 36 F C 2.245 178.070 175.800 0.041 0.000 1.203 36 F CA 0.013 58.041 58.000 0.046 0.000 1.295 36 F CB 0.068 39.082 39.000 0.022 0.000 1.191 36 F HN 0.234 nan 8.300 nan 0.000 0.588 37 A N 1.086 124.059 122.820 0.255 0.000 1.883 37 A HA 0.029 4.352 4.320 0.005 0.000 0.217 37 A C 0.622 178.269 177.584 0.106 0.000 1.186 37 A CA 1.835 53.948 52.037 0.127 0.000 0.624 37 A CB -0.472 18.573 19.000 0.074 0.000 0.822 37 A HN 0.588 nan 8.150 nan 0.000 0.444 38 S N -2.847 112.928 115.700 0.125 0.000 2.625 38 S HA 0.512 4.985 4.470 0.005 0.000 0.271 38 S C -0.680 173.997 174.600 0.129 0.000 1.161 38 S CA -0.201 58.053 58.200 0.089 0.000 0.820 38 S CB 1.549 64.762 63.200 0.020 0.000 1.137 38 S HN 1.032 nan 8.310 nan 0.000 0.470 39 V N -1.779 118.194 119.914 0.099 0.000 2.617 39 V HA 0.806 4.930 4.120 0.005 0.000 0.298 39 V C -0.544 175.553 176.094 0.005 0.000 1.048 39 V CA -0.545 61.798 62.300 0.072 0.000 0.964 39 V CB 0.765 32.626 31.823 0.063 0.000 1.004 39 V HN 0.979 nan 8.190 nan 0.000 0.466 40 C N 4.958 124.238 119.300 -0.034 0.000 2.322 40 C HA 0.830 5.294 4.460 0.005 0.000 0.324 40 C C 0.067 175.011 174.990 -0.077 0.000 1.249 40 C CA -0.193 58.783 59.018 -0.069 0.000 1.453 40 C CB 0.183 27.867 27.740 -0.093 0.000 2.145 40 C HN 1.104 nan 8.230 nan 0.000 0.466 41 V N 2.280 122.162 119.914 -0.053 0.000 3.130 41 V HA 0.682 4.805 4.120 0.005 0.000 0.310 41 V C -0.558 175.537 176.094 0.003 0.000 1.158 41 V CA -0.743 61.560 62.300 0.004 0.000 1.029 41 V CB 1.617 33.487 31.823 0.078 0.000 1.057 41 V HN 0.703 nan 8.190 nan 0.000 0.436 42 N N 2.004 120.757 118.700 0.087 0.000 2.444 42 N HA 0.309 5.053 4.740 0.005 0.000 0.255 42 N C -1.912 173.619 175.510 0.035 0.000 1.255 42 N CA -1.271 51.799 53.050 0.033 0.000 0.933 42 N CB 1.291 39.828 38.487 0.084 0.000 1.143 42 N HN 0.511 nan 8.380 nan 0.000 0.453 43 P HA -0.120 nan 4.420 nan 0.000 0.219 43 P C 1.343 178.593 177.300 -0.082 0.000 1.146 43 P CA 1.300 64.372 63.100 -0.047 0.000 0.808 43 P CB 0.145 31.809 31.700 -0.059 0.000 0.779 44 T N -2.581 111.870 114.554 -0.172 0.000 2.849 44 T HA -0.157 4.197 4.350 0.005 0.000 0.270 44 T C 1.011 175.485 174.700 -0.377 0.000 1.066 44 T CA 1.182 63.074 62.100 -0.346 0.000 1.130 44 T CB -0.681 67.862 68.868 -0.542 0.000 0.864 44 T HN 0.211 nan 8.240 nan 0.000 0.481 45 W N 0.204 121.490 121.300 -0.023 0.000 3.290 45 W HA 0.287 4.949 4.660 0.004 0.000 0.287 45 W C 1.953 178.459 176.519 -0.022 0.000 1.288 45 W CA -0.690 56.643 57.345 -0.019 0.000 1.725 45 W CB 0.027 29.475 29.460 -0.020 0.000 1.103 45 W HN 0.005 nan 8.180 nan 0.000 0.670 46 V N 2.139 122.134 119.914 0.135 0.000 2.287 46 V HA -0.266 3.857 4.120 0.005 0.000 0.248 46 V C -0.329 175.809 176.094 0.072 0.000 1.053 46 V CA 1.972 64.319 62.300 0.078 0.000 1.027 46 V CB -1.780 30.054 31.823 0.018 0.000 0.646 46 V HN -0.029 nan 8.190 nan 0.000 0.447 47 P HA -0.124 nan 4.420 nan 0.000 0.217 47 P C 1.885 179.231 177.300 0.077 0.000 1.150 47 P CA 1.112 64.240 63.100 0.047 0.000 0.832 47 P CB -0.074 31.641 31.700 0.024 0.000 0.787 48 L N -0.337 120.966 121.223 0.135 0.000 2.017 48 L HA -0.150 4.193 4.340 0.005 0.000 0.208 48 L C 2.184 179.116 176.870 0.103 0.000 1.073 48 L CA 2.010 56.939 54.840 0.148 0.000 0.745 48 L CB -1.357 40.861 42.059 0.264 0.000 0.894 48 L HN -0.032 nan 8.230 nan 0.000 0.432 49 C N -0.305 119.061 119.300 0.111 0.000 2.425 49 C HA -0.072 4.391 4.460 0.005 0.000 0.277 49 C C 3.010 178.031 174.990 0.052 0.000 1.280 49 C CA 0.570 59.629 59.018 0.069 0.000 1.744 49 C CB -1.665 26.117 27.740 0.069 0.000 1.989 49 C HN 0.726 nan 8.230 nan 0.000 0.491 50 A N 0.299 123.149 122.820 0.050 0.000 1.933 50 A HA -0.250 4.073 4.320 0.005 0.000 0.218 50 A C 2.136 179.739 177.584 0.031 0.000 1.175 50 A CA 2.024 54.082 52.037 0.034 0.000 0.628 50 A CB -0.639 18.378 19.000 0.027 0.000 0.814 50 A HN 0.736 nan 8.150 nan 0.000 0.444 51 E N -0.167 120.055 120.200 0.036 0.000 2.047 51 E HA -0.120 4.233 4.350 0.005 0.000 0.191 51 E C 1.909 178.525 176.600 0.027 0.000 0.987 51 E CA 0.949 57.367 56.400 0.030 0.000 0.799 51 E CB -0.199 29.521 29.700 0.035 0.000 0.752 51 E HN 0.617 nan 8.360 nan 0.000 0.449 52 L N 0.476 121.717 121.223 0.032 0.000 2.141 52 L HA -0.118 4.225 4.340 0.005 0.000 0.209 52 L C 2.098 178.981 176.870 0.022 0.000 1.094 52 L CA 0.695 55.551 54.840 0.025 0.000 0.763 52 L CB -0.076 41.998 42.059 0.025 0.000 0.908 52 L HN 0.240 nan 8.230 nan 0.000 0.437 53 L N -0.142 121.097 121.223 0.026 0.000 2.628 53 L HA 0.100 4.443 4.340 0.005 0.000 0.229 53 L C 1.190 178.071 176.870 0.019 0.000 1.137 53 L CA -0.428 54.427 54.840 0.025 0.000 0.909 53 L CB -0.481 41.599 42.059 0.035 0.000 1.137 53 L HN 0.035 nan 8.230 nan 0.000 0.470 54 K N 0.776 121.186 120.400 0.016 0.000 2.489 54 K HA 0.344 4.668 4.320 0.005 0.000 0.278 54 K C 1.296 177.901 176.600 0.008 0.000 1.000 54 K CA 0.423 56.718 56.287 0.012 0.000 1.012 54 K CB -0.545 31.962 32.500 0.011 0.000 0.903 54 K HN 0.456 nan 8.250 nan 0.000 0.485 55 G N 1.117 109.920 108.800 0.006 0.000 2.179 55 G HA2 -0.270 3.693 3.960 0.005 0.000 0.257 55 G HA3 -0.270 3.693 3.960 0.005 0.000 0.257 55 G C 0.867 175.766 174.900 -0.001 0.000 1.010 55 G CA 1.842 46.943 45.100 0.002 0.000 0.736 55 G HN 1.986 nan 8.290 nan 0.000 0.513 56 T N -4.378 110.177 114.554 0.003 0.000 2.959 56 T HA 0.476 4.830 4.350 0.005 0.000 0.254 56 T C 2.386 177.088 174.700 0.002 0.000 1.003 56 T CA 1.649 63.749 62.100 -0.001 0.000 0.950 56 T CB 0.658 69.529 68.868 0.004 0.000 1.090 56 T HN 2.077 nan 8.240 nan 0.000 0.503 57 G N 1.180 109.986 108.800 0.009 0.000 2.253 57 G HA2 -0.249 3.714 3.960 0.005 0.000 0.251 57 G HA3 -0.249 3.714 3.960 0.005 0.000 0.251 57 G C 0.086 175.002 174.900 0.027 0.000 0.998 57 G CA -0.005 45.103 45.100 0.014 0.000 0.621 57 G HN 0.768 nan 8.290 nan 0.000 0.524 58 V N 2.940 122.874 119.914 0.034 0.000 2.488 58 V HA 0.392 4.515 4.120 0.005 0.000 0.277 58 V C 0.743 176.865 176.094 0.047 0.000 1.046 58 V CA -0.480 61.854 62.300 0.057 0.000 0.986 58 V CB 1.477 33.346 31.823 0.076 0.000 0.989 58 V HN 0.246 nan 8.190 nan 0.000 0.475 59 K N 3.074 123.502 120.400 0.045 0.000 2.154 59 K HA 0.459 4.783 4.320 0.005 0.000 0.264 59 K C -0.630 175.988 176.600 0.029 0.000 1.008 59 K CA -0.509 55.795 56.287 0.029 0.000 0.937 59 K CB 1.976 34.486 32.500 0.017 0.000 1.002 59 K HN 0.416 nan 8.250 nan 0.000 0.469 60 V N 2.443 122.368 119.914 0.019 0.000 2.348 60 V HA 0.078 4.202 4.120 0.005 0.000 0.270 60 V C 0.176 176.268 176.094 -0.004 0.000 1.037 60 V CA -0.774 61.535 62.300 0.015 0.000 0.872 60 V CB 0.915 32.751 31.823 0.020 0.000 1.002 60 V HN 0.796 nan 8.190 nan 0.000 0.464 61 C N 5.085 124.375 119.300 -0.016 0.000 2.411 61 C HA 0.858 5.321 4.460 0.005 0.000 0.330 61 C C 0.409 175.367 174.990 -0.054 0.000 1.224 61 C CA 0.108 59.100 59.018 -0.043 0.000 1.770 61 C CB 1.294 28.996 27.740 -0.064 0.000 2.297 61 C HN 0.987 nan 8.230 nan 0.000 0.507 62 T N 2.434 116.946 114.554 -0.070 0.000 2.804 62 T HA 0.740 5.093 4.350 0.005 0.000 0.290 62 T C -0.943 173.675 174.700 -0.137 0.000 1.099 62 T CA -0.225 61.819 62.100 -0.093 0.000 1.011 62 T CB 1.591 70.425 68.868 -0.057 0.000 1.291 62 T HN 1.413 nan 8.240 nan 0.000 0.523 63 V N 0.652 120.451 119.914 -0.192 0.000 2.715 63 V HA 0.793 4.916 4.120 0.005 0.000 0.310 63 V C -1.161 174.891 176.094 -0.070 0.000 1.054 63 V CA -0.880 61.282 62.300 -0.231 0.000 0.928 63 V CB 1.640 33.017 31.823 -0.744 0.000 1.007 63 V HN 0.692 nan 8.190 nan 0.000 0.437 64 I N 3.253 123.842 120.570 0.032 0.000 2.466 64 I HA 0.662 4.835 4.170 0.005 0.000 0.289 64 I C 0.987 177.169 176.117 0.109 0.000 1.026 64 I CA 0.387 61.721 61.300 0.055 0.000 1.078 64 I CB 0.834 38.853 38.000 0.032 0.000 1.249 64 I HN 1.165 nan 8.210 nan 0.000 0.429 65 G N 5.242 114.096 108.800 0.090 0.000 2.305 65 G HA2 -0.301 3.662 3.960 0.005 0.000 0.287 65 G HA3 -0.301 3.662 3.960 0.005 0.000 0.287 65 G C -0.349 174.605 174.900 0.091 0.000 1.036 65 G CA 0.235 45.379 45.100 0.073 0.000 0.887 65 G HN 0.534 nan 8.290 nan 0.000 0.505 66 F N 0.795 120.706 119.950 -0.065 0.000 2.480 66 F HA 0.701 5.230 4.527 0.004 0.000 0.329 66 F C -1.016 174.676 175.800 -0.180 0.000 1.091 66 F CA -2.140 55.797 58.000 -0.105 0.000 0.972 66 F CB 1.920 40.860 39.000 -0.100 0.000 1.150 66 F HN -0.057 nan 8.300 nan 0.000 0.467 67 P HA 0.141 nan 4.420 nan 0.000 0.261 67 P C 0.818 177.819 177.300 -0.498 0.000 1.268 67 P CA 0.510 62.838 63.100 -1.287 0.000 0.833 67 P CB 0.505 31.282 31.700 -1.539 0.000 1.231 68 L N -1.186 119.874 121.223 -0.271 0.000 2.354 68 L HA 0.250 4.593 4.340 0.005 0.000 0.212 68 L C 1.741 178.565 176.870 -0.076 0.000 1.091 68 L CA 0.853 55.610 54.840 -0.138 0.000 0.828 68 L CB -0.933 41.061 42.059 -0.108 0.000 0.973 68 L HN 0.088 nan 8.230 nan 0.000 0.461 69 G N 0.628 109.394 108.800 -0.057 0.000 2.168 69 G HA2 -0.324 3.639 3.960 0.005 0.000 0.263 69 G HA3 -0.324 3.639 3.960 0.005 0.000 0.263 69 G C 0.540 175.431 174.900 -0.014 0.000 0.977 69 G CA 0.325 45.416 45.100 -0.015 0.000 0.659 69 G HN 0.493 nan 8.290 nan 0.000 0.533 70 A N 0.006 122.810 122.820 -0.027 0.000 3.264 70 A HA 0.733 5.056 4.320 0.005 0.000 0.299 70 A C 0.480 178.052 177.584 -0.020 0.000 1.272 70 A CA 1.110 53.130 52.037 -0.028 0.000 1.030 70 A CB 0.286 19.261 19.000 -0.042 0.000 1.102 70 A HN 0.976 nan 8.150 nan 0.000 0.615 71 T N 0.129 114.677 114.554 -0.009 0.000 2.903 71 T HA 0.611 4.964 4.350 0.005 0.000 0.299 71 T C -3.103 171.599 174.700 0.003 0.000 1.093 71 T CA -1.637 60.461 62.100 -0.003 0.000 1.002 71 T CB 1.338 70.209 68.868 0.005 0.000 1.127 71 T HN 0.101 nan 8.240 nan 0.000 0.488 72 P HA 0.233 nan 4.420 nan 0.000 0.269 72 P C 0.572 177.882 177.300 0.016 0.000 1.215 72 P CA -0.100 63.003 63.100 0.005 0.000 0.780 72 P CB 0.407 32.107 31.700 0.000 0.000 0.898 73 S N 1.205 116.915 115.700 0.016 0.000 2.374 73 S HA -0.218 4.255 4.470 0.005 0.000 0.227 73 S C 1.590 176.211 174.600 0.035 0.000 1.037 73 S CA 1.559 59.774 58.200 0.025 0.000 1.024 73 S CB -0.645 62.568 63.200 0.022 0.000 0.861 73 S HN 0.691 nan 8.310 nan 0.000 0.456 74 E N 1.353 121.571 120.200 0.030 0.000 2.153 74 E HA -0.099 4.254 4.350 0.005 0.000 0.194 74 E C 2.014 178.654 176.600 0.068 0.000 0.988 74 E CA 1.111 57.534 56.400 0.039 0.000 0.811 74 E CB -0.680 29.029 29.700 0.015 0.000 0.746 74 E HN 0.444 nan 8.360 nan 0.000 0.466 75 V N 1.898 121.846 119.914 0.056 0.000 2.358 75 V HA -0.219 3.905 4.120 0.005 0.000 0.246 75 V C 2.465 178.620 176.094 0.103 0.000 1.047 75 V CA 2.080 64.432 62.300 0.086 0.000 1.035 75 V CB -0.527 31.326 31.823 0.050 0.000 0.658 75 V HN 0.203 nan 8.190 nan 0.000 0.452 76 K N 0.649 121.089 120.400 0.067 0.000 2.063 76 K HA -0.174 4.149 4.320 0.005 0.000 0.208 76 K C 2.310 178.946 176.600 0.059 0.000 1.048 76 K CA 1.618 57.939 56.287 0.057 0.000 0.928 76 K CB -0.464 32.063 32.500 0.045 0.000 0.713 76 K HN 0.476 nan 8.250 nan 0.000 0.442 77 A N 0.766 123.629 122.820 0.071 0.000 1.898 77 A HA -0.198 4.126 4.320 0.005 0.000 0.216 77 A C 2.083 179.722 177.584 0.092 0.000 1.181 77 A CA 1.252 53.331 52.037 0.069 0.000 0.620 77 A CB -0.710 18.332 19.000 0.070 0.000 0.819 77 A HN 0.394 nan 8.150 nan 0.000 0.442 78 Y N 0.457 120.758 120.300 0.001 0.000 2.200 78 Y HA -0.168 4.384 4.550 0.004 0.000 0.290 78 Y C 2.320 178.218 175.900 -0.003 0.000 1.137 78 Y CA 2.067 60.166 58.100 -0.002 0.000 1.163 78 Y CB -0.379 38.079 38.460 -0.004 0.000 0.988 78 Y HN 0.515 nan 8.280 nan 0.000 0.518 79 E N -0.977 119.208 120.200 -0.026 0.000 2.085 79 E HA -0.210 4.143 4.350 0.005 0.000 0.194 79 E C 1.912 178.439 176.600 -0.121 0.000 0.994 79 E CA 1.966 58.308 56.400 -0.096 0.000 0.801 79 E CB -0.088 29.610 29.700 -0.003 0.000 0.743 79 E HN 0.499 nan 8.360 nan 0.000 0.453 80 T N 0.328 114.841 114.554 -0.069 0.000 2.708 80 T HA -0.199 4.154 4.350 0.005 0.000 0.266 80 T C 2.185 176.832 174.700 -0.090 0.000 1.037 80 T CA 2.370 64.436 62.100 -0.058 0.000 1.146 80 T CB -0.467 68.391 68.868 -0.017 0.000 0.865 80 T HN 0.328 nan 8.240 nan 0.000 0.435 81 K N 1.161 121.492 120.400 -0.116 0.000 2.032 81 K HA -0.070 4.253 4.320 0.005 0.000 0.209 81 K C 2.515 179.006 176.600 -0.181 0.000 1.048 81 K CA 1.745 57.956 56.287 -0.126 0.000 0.927 81 K CB -1.472 30.963 32.500 -0.109 0.000 0.712 81 K HN 0.321 nan 8.250 nan 0.000 0.441 82 V N 0.859 120.586 119.914 -0.311 0.000 2.295 82 V HA -0.179 3.944 4.120 0.005 0.000 0.246 82 V C 2.940 178.940 176.094 -0.157 0.000 1.049 82 V CA 1.864 63.995 62.300 -0.280 0.000 1.024 82 V CB -0.828 30.756 31.823 -0.399 0.000 0.648 82 V HN 0.695 nan 8.190 nan 0.000 0.447 83 A N -0.123 122.617 122.820 -0.134 0.000 1.883 83 A HA -0.183 4.140 4.320 0.005 0.000 0.217 83 A C 2.388 179.937 177.584 -0.060 0.000 1.186 83 A CA 2.288 54.276 52.037 -0.082 0.000 0.624 83 A CB -0.742 18.218 19.000 -0.068 0.000 0.822 83 A HN 0.347 nan 8.150 nan 0.000 0.444 84 V N -0.002 119.876 119.914 -0.060 0.000 2.358 84 V HA -0.247 3.877 4.120 0.005 0.000 0.246 84 V C 2.356 178.429 176.094 -0.036 0.000 1.047 84 V CA 2.153 64.430 62.300 -0.039 0.000 1.035 84 V CB -0.890 30.915 31.823 -0.031 0.000 0.658 84 V HN 0.631 nan 8.190 nan 0.000 0.452 85 E N -0.084 120.086 120.200 -0.050 0.000 2.118 85 E HA -0.274 4.079 4.350 0.005 0.000 0.195 85 E C 2.171 178.751 176.600 -0.033 0.000 0.992 85 E CA 1.339 57.715 56.400 -0.041 0.000 0.804 85 E CB -0.139 29.528 29.700 -0.055 0.000 0.741 85 E HN 0.672 nan 8.360 nan 0.000 0.458 86 Q N -1.108 118.669 119.800 -0.039 0.000 2.444 86 Q HA 0.049 4.393 4.340 0.005 0.000 0.206 86 Q C 0.920 176.914 176.000 -0.011 0.000 0.948 86 Q CA 0.552 56.339 55.803 -0.027 0.000 0.946 86 Q CB 0.966 29.683 28.738 -0.036 0.000 1.027 86 Q HN 0.407 nan 8.270 nan 0.000 0.513 87 G N 0.084 108.878 108.800 -0.012 0.000 2.227 87 G HA2 -0.152 3.811 3.960 0.005 0.000 0.168 87 G HA3 -0.152 3.811 3.960 0.005 0.000 0.168 87 G C 0.110 175.009 174.900 -0.001 0.000 1.006 87 G CA -0.290 44.809 45.100 -0.002 0.000 0.684 87 G HN 0.415 nan 8.290 nan 0.000 0.489 88 A N 0.240 123.055 122.820 -0.009 0.000 2.488 88 A HA 0.635 4.959 4.320 0.005 0.000 0.249 88 A C 0.926 178.505 177.584 -0.008 0.000 1.083 88 A CA 1.099 53.130 52.037 -0.010 0.000 0.768 88 A CB 0.237 19.224 19.000 -0.021 0.000 1.017 88 A HN 0.459 nan 8.150 nan 0.000 0.496 89 E N 0.837 121.034 120.200 -0.005 0.000 2.473 89 E HA 0.090 4.443 4.350 0.005 0.000 0.204 89 E C -0.384 176.213 176.600 -0.005 0.000 0.994 89 E CA 0.406 56.805 56.400 -0.001 0.000 0.945 89 E CB 0.452 30.154 29.700 0.004 0.000 0.990 89 E HN 0.844 nan 8.360 nan 0.000 0.493 90 E N 0.476 120.666 120.200 -0.017 0.000 2.366 90 E HA 0.378 4.732 4.350 0.005 0.000 0.278 90 E C -1.265 175.314 176.600 -0.035 0.000 0.923 90 E CA -0.845 55.539 56.400 -0.027 0.000 0.761 90 E CB 2.961 32.629 29.700 -0.054 0.000 1.231 90 E HN -0.069 nan 8.360 nan 0.000 0.443 91 V N -1.262 118.636 119.914 -0.028 0.000 2.656 91 V HA 0.624 4.747 4.120 0.005 0.000 0.307 91 V C -1.268 174.813 176.094 -0.023 0.000 1.051 91 V CA -0.886 61.397 62.300 -0.029 0.000 0.893 91 V CB 2.013 33.827 31.823 -0.016 0.000 0.999 91 V HN 0.546 nan 8.190 nan 0.000 0.426 92 D N 5.725 126.106 120.400 -0.032 0.000 2.464 92 D HA 0.503 5.146 4.640 0.005 0.000 0.243 92 D C 0.137 176.463 176.300 0.043 0.000 1.104 92 D CA -0.076 53.919 54.000 -0.007 0.000 0.883 92 D CB 1.500 42.273 40.800 -0.045 0.000 1.050 92 D HN 0.904 nan 8.370 nan 0.000 0.524 93 M N -0.563 119.076 119.600 0.064 0.000 2.288 93 M HA 0.583 5.066 4.480 0.005 0.000 0.334 93 M C -0.600 175.771 176.300 0.118 0.000 1.150 93 M CA -0.647 54.706 55.300 0.089 0.000 1.118 93 M CB 1.069 33.708 32.600 0.065 0.000 1.501 93 M HN -0.165 nan 8.290 nan 0.000 0.462 94 V N 4.127 124.115 119.914 0.123 0.000 2.481 94 V HA 0.390 4.514 4.120 0.005 0.000 0.286 94 V C 0.471 176.601 176.094 0.060 0.000 1.042 94 V CA -1.000 61.355 62.300 0.091 0.000 0.928 94 V CB 1.081 32.935 31.823 0.051 0.000 0.986 94 V HN 0.930 nan 8.190 nan 0.000 0.462 95 I N 1.134 121.738 120.570 0.057 0.000 3.060 95 I HA 0.256 4.429 4.170 0.005 0.000 0.285 95 I C 0.632 176.765 176.117 0.027 0.000 1.190 95 I CA -0.016 61.312 61.300 0.047 0.000 1.363 95 I CB 0.283 38.317 38.000 0.057 0.000 1.396 95 I HN 0.546 nan 8.210 nan 0.000 0.607 96 N N 4.042 122.752 118.700 0.016 0.000 2.448 96 N HA 0.219 4.962 4.740 0.005 0.000 0.250 96 N C 0.711 176.212 175.510 -0.016 0.000 1.136 96 N CA -0.058 52.989 53.050 -0.005 0.000 0.953 96 N CB 0.563 39.043 38.487 -0.011 0.000 1.251 96 N HN 0.722 nan 8.380 nan 0.000 0.502 97 I N 1.742 122.305 120.570 -0.013 0.000 2.286 97 I HA -0.162 4.012 4.170 0.005 0.000 0.248 97 I C 2.321 178.408 176.117 -0.050 0.000 1.115 97 I CA 0.869 62.160 61.300 -0.015 0.000 1.392 97 I CB -0.234 37.768 38.000 0.002 0.000 1.065 97 I HN 0.509 nan 8.210 nan 0.000 0.418 98 G N 1.120 109.885 108.800 -0.058 0.000 2.469 98 G HA2 -0.287 3.676 3.960 0.005 0.000 0.220 98 G HA3 -0.287 3.676 3.960 0.005 0.000 0.220 98 G C 1.725 176.573 174.900 -0.086 0.000 1.136 98 G CA 0.815 45.875 45.100 -0.068 0.000 0.759 98 G HN 0.273 nan 8.290 nan 0.000 0.562 99 M N -0.190 119.356 119.600 -0.090 0.000 2.117 99 M HA -0.044 4.439 4.480 0.005 0.000 0.262 99 M C 2.675 178.833 176.300 -0.237 0.000 1.065 99 M CA 0.864 56.086 55.300 -0.130 0.000 1.114 99 M CB -0.291 32.248 32.600 -0.100 0.000 1.361 99 M HN 0.117 nan 8.290 nan 0.000 0.408 100 V N 0.427 120.208 119.914 -0.222 0.000 2.295 100 V HA -0.237 3.886 4.120 0.005 0.000 0.246 100 V C 2.364 178.298 176.094 -0.268 0.000 1.049 100 V CA 1.527 63.627 62.300 -0.333 0.000 1.024 100 V CB -0.656 31.110 31.823 -0.095 0.000 0.648 100 V HN 0.367 nan 8.190 nan 0.000 0.447 101 K N 0.598 120.916 120.400 -0.138 0.000 2.211 101 K HA 0.030 4.353 4.320 0.005 0.000 0.203 101 K C 1.964 178.505 176.600 -0.098 0.000 1.050 101 K CA 1.371 57.606 56.287 -0.087 0.000 0.945 101 K CB -0.643 31.822 32.500 -0.059 0.000 0.732 101 K HN 0.487 nan 8.250 nan 0.000 0.451 102 A N 1.016 123.759 122.820 -0.129 0.000 2.238 102 A HA 0.005 4.328 4.320 0.005 0.000 0.208 102 A C 0.243 177.746 177.584 -0.134 0.000 1.177 102 A CA 0.162 52.135 52.037 -0.107 0.000 0.804 102 A CB -0.299 18.645 19.000 -0.094 0.000 0.823 102 A HN 0.337 nan 8.150 nan 0.000 0.482 103 K N -0.866 119.390 120.400 -0.240 0.000 3.071 103 K HA -0.170 4.154 4.320 0.005 0.000 0.265 103 K C -0.580 175.869 176.600 -0.252 0.000 1.060 103 K CA 1.143 57.252 56.287 -0.297 0.000 0.767 103 K CB -1.426 31.069 32.500 -0.009 0.000 1.241 103 K HN 0.557 nan 8.250 nan 0.000 0.486 104 K N 0.824 121.035 120.400 -0.316 0.000 2.535 104 K HA 0.114 4.437 4.320 0.005 0.000 0.242 104 K C 0.210 176.714 176.600 -0.160 0.000 1.210 104 K CA -0.277 55.916 56.287 -0.157 0.000 1.178 104 K CB 0.102 32.538 32.500 -0.107 0.000 1.778 104 K HN 0.168 nan 8.250 nan 0.000 0.372 105 Y N 0.434 120.739 120.300 0.008 0.000 2.373 105 Y HA -0.165 4.388 4.550 0.006 0.000 0.293 105 Y C 1.591 177.497 175.900 0.010 0.000 1.129 105 Y CA 0.920 59.026 58.100 0.010 0.000 1.226 105 Y CB 0.111 38.577 38.460 0.011 0.000 1.000 105 Y HN 0.393 nan 8.280 nan 0.000 0.549 106 D N 0.066 120.552 120.400 0.142 0.000 2.144 106 D HA -0.160 4.483 4.640 0.005 0.000 0.199 106 D C 1.477 177.810 176.300 0.056 0.000 0.984 106 D CA 1.387 55.438 54.000 0.084 0.000 0.834 106 D CB -0.214 40.620 40.800 0.058 0.000 0.955 106 D HN 0.350 nan 8.370 nan 0.000 0.465 107 D N -0.001 120.419 120.400 0.033 0.000 2.117 107 D HA -0.081 4.562 4.640 0.005 0.000 0.198 107 D C 2.324 178.636 176.300 0.020 0.000 0.982 107 D CA 0.286 54.294 54.000 0.013 0.000 0.828 107 D CB -0.208 40.583 40.800 -0.014 0.000 0.967 107 D HN 0.045 nan 8.370 nan 0.000 0.464 108 V N 1.101 121.031 119.914 0.027 0.000 2.287 108 V HA -0.255 3.868 4.120 0.005 0.000 0.248 108 V C 2.458 178.592 176.094 0.068 0.000 1.053 108 V CA 1.941 64.271 62.300 0.051 0.000 1.027 108 V CB -0.460 31.420 31.823 0.096 0.000 0.646 108 V HN 0.248 nan 8.190 nan 0.000 0.447 109 E N 0.132 120.381 120.200 0.081 0.000 2.051 109 E HA -0.270 4.083 4.350 0.005 0.000 0.192 109 E C 2.294 178.922 176.600 0.047 0.000 0.991 109 E CA 1.509 57.948 56.400 0.065 0.000 0.799 109 E CB -0.074 29.664 29.700 0.064 0.000 0.748 109 E HN 0.570 nan 8.360 nan 0.000 0.449 110 K N 0.320 120.744 120.400 0.040 0.000 2.063 110 K HA -0.197 4.127 4.320 0.005 0.000 0.208 110 K C 1.994 178.612 176.600 0.030 0.000 1.048 110 K CA 1.595 57.901 56.287 0.031 0.000 0.928 110 K CB -0.172 32.342 32.500 0.025 0.000 0.713 110 K HN 0.138 nan 8.250 nan 0.000 0.442 111 D N 0.234 120.652 120.400 0.030 0.000 2.097 111 D HA -0.141 4.503 4.640 0.005 0.000 0.195 111 D C 1.706 178.028 176.300 0.036 0.000 0.989 111 D CA 0.984 55.002 54.000 0.030 0.000 0.827 111 D CB 0.114 40.930 40.800 0.026 0.000 0.966 111 D HN -0.100 nan 8.370 nan 0.000 0.456 112 V N 0.137 120.077 119.914 0.042 0.000 2.343 112 V HA -0.204 3.920 4.120 0.005 0.000 0.247 112 V C 2.365 178.483 176.094 0.040 0.000 1.051 112 V CA 1.726 64.053 62.300 0.045 0.000 1.036 112 V CB -0.592 31.262 31.823 0.052 0.000 0.654 112 V HN 0.154 nan 8.190 nan 0.000 0.451 113 K N 1.232 121.654 120.400 0.037 0.000 2.147 113 K HA -0.088 4.236 4.320 0.005 0.000 0.205 113 K C 2.021 178.639 176.600 0.030 0.000 1.049 113 K CA 1.668 57.974 56.287 0.032 0.000 0.936 113 K CB -0.711 31.806 32.500 0.029 0.000 0.722 113 K HN 0.392 nan 8.250 nan 0.000 0.446 114 A N -0.017 122.822 122.820 0.031 0.000 1.908 114 A HA -0.117 4.206 4.320 0.005 0.000 0.218 114 A C 2.309 179.913 177.584 0.033 0.000 1.181 114 A CA 1.933 53.989 52.037 0.031 0.000 0.627 114 A CB -0.740 18.279 19.000 0.032 0.000 0.818 114 A HN 0.124 nan 8.150 nan 0.000 0.445 115 V N -0.574 119.360 119.914 0.034 0.000 2.379 115 V HA -0.189 3.934 4.120 0.005 0.000 0.245 115 V C 2.569 178.680 176.094 0.029 0.000 1.044 115 V CA 1.746 64.065 62.300 0.032 0.000 1.036 115 V CB -0.666 31.178 31.823 0.035 0.000 0.664 115 V HN 0.359 nan 8.190 nan 0.000 0.453 116 V N 0.371 120.304 119.914 0.032 0.000 2.332 116 V HA -0.302 3.822 4.120 0.005 0.000 0.248 116 V C 2.304 178.412 176.094 0.025 0.000 1.055 116 V CA 2.331 64.649 62.300 0.030 0.000 1.038 116 V CB -0.707 31.135 31.823 0.032 0.000 0.651 116 V HN 0.561 nan 8.190 nan 0.000 0.450 117 D N 0.248 120.663 120.400 0.024 0.000 2.117 117 D HA -0.104 4.539 4.640 0.005 0.000 0.197 117 D C 2.180 178.492 176.300 0.020 0.000 0.987 117 D CA 1.644 55.657 54.000 0.022 0.000 0.829 117 D CB -0.313 40.501 40.800 0.023 0.000 0.961 117 D HN 0.458 nan 8.370 nan 0.000 0.460 118 A N 0.691 123.523 122.820 0.021 0.000 2.014 118 A HA -0.111 4.212 4.320 0.005 0.000 0.218 118 A C 2.245 179.832 177.584 0.006 0.000 1.163 118 A CA 1.757 53.803 52.037 0.016 0.000 0.652 118 A CB -0.483 18.529 19.000 0.019 0.000 0.808 118 A HN 0.294 nan 8.150 nan 0.000 0.449 119 S N -0.936 114.770 115.700 0.009 0.000 2.423 119 S HA 0.249 4.722 4.470 0.005 0.000 0.231 119 S C 1.712 176.315 174.600 0.005 0.000 1.014 119 S CA 1.322 59.525 58.200 0.006 0.000 0.965 119 S CB -1.039 62.169 63.200 0.014 0.000 0.785 119 S HN 1.857 nan 8.310 nan 0.000 0.495 120 G N 2.216 111.021 108.800 0.008 0.000 2.651 120 G HA2 -0.416 3.547 3.960 0.005 0.000 0.315 120 G HA3 -0.416 3.547 3.960 0.005 0.000 0.315 120 G C 1.082 175.987 174.900 0.010 0.000 1.258 120 G CA 1.691 46.796 45.100 0.008 0.000 1.002 120 G HN 1.213 nan 8.290 nan 0.000 0.551 121 K N -0.029 120.375 120.400 0.007 0.000 2.280 121 K HA 0.609 4.933 4.320 0.005 0.000 0.202 121 K C 1.824 178.431 176.600 0.012 0.000 1.047 121 K CA 2.317 58.609 56.287 0.009 0.000 0.942 121 K CB -0.692 31.812 32.500 0.007 0.000 0.739 121 K HN 2.251 nan 8.250 nan 0.000 0.457 122 A N 0.279 123.104 122.820 0.009 0.000 2.425 122 A HA 0.573 4.897 4.320 0.005 0.000 0.249 122 A C 0.299 177.895 177.584 0.020 0.000 1.084 122 A CA -0.457 51.586 52.037 0.009 0.000 0.781 122 A CB 0.108 19.108 19.000 0.000 0.000 1.019 122 A HN 0.719 nan 8.150 nan 0.000 0.490 123 L N 1.813 123.052 121.223 0.027 0.000 2.417 123 L HA 0.433 4.776 4.340 0.005 0.000 0.268 123 L C -0.105 176.791 176.870 0.044 0.000 1.158 123 L CA 0.001 54.871 54.840 0.050 0.000 0.819 123 L CB 0.962 43.063 42.059 0.070 0.000 1.112 123 L HN 0.689 nan 8.230 nan 0.000 0.458 124 T N 4.567 119.161 114.554 0.067 0.000 2.779 124 T HA 0.423 4.776 4.350 0.005 0.000 0.280 124 T C -0.745 174.016 174.700 0.102 0.000 0.987 124 T CA -0.680 61.458 62.100 0.062 0.000 0.966 124 T CB 1.130 70.031 68.868 0.055 0.000 0.933 124 T HN 0.514 nan 8.240 nan 0.000 0.442 125 K N 1.976 122.418 120.400 0.070 0.000 2.207 125 K HA 0.692 5.015 4.320 0.005 0.000 0.255 125 K C -1.120 175.532 176.600 0.086 0.000 0.941 125 K CA -0.969 55.378 56.287 0.100 0.000 0.825 125 K CB 2.371 34.868 32.500 -0.006 0.000 1.119 125 K HN 0.264 nan 8.250 nan 0.000 0.430 126 V N 4.198 124.177 119.914 0.108 0.000 2.378 126 V HA 0.311 4.434 4.120 0.005 0.000 0.288 126 V C -0.058 176.094 176.094 0.096 0.000 1.016 126 V CA -0.822 61.534 62.300 0.093 0.000 0.840 126 V CB 1.000 32.875 31.823 0.085 0.000 0.994 126 V HN 0.658 nan 8.190 nan 0.000 0.431 127 I N 6.201 126.830 120.570 0.099 0.000 2.379 127 I HA 0.205 4.378 4.170 0.005 0.000 0.290 127 I C 1.350 177.516 176.117 0.082 0.000 1.063 127 I CA 0.120 61.480 61.300 0.101 0.000 1.351 127 I CB 0.909 38.992 38.000 0.138 0.000 1.410 127 I HN 0.729 nan 8.210 nan 0.000 0.505 128 I N 1.989 122.602 120.570 0.071 0.000 3.860 128 I HA 0.243 4.416 4.170 0.005 0.000 0.319 128 I C 0.508 176.655 176.117 0.050 0.000 1.279 128 I CA 0.026 61.365 61.300 0.066 0.000 1.220 128 I CB -0.009 38.033 38.000 0.069 0.000 1.027 128 I HN 0.613 nan 8.210 nan 0.000 0.428 129 E N 0.592 120.804 120.200 0.021 0.000 2.252 129 E HA -0.223 4.131 4.350 0.005 0.000 0.199 129 E C 0.836 177.385 176.600 -0.084 0.000 1.352 129 E CA 0.494 56.866 56.400 -0.047 0.000 0.682 129 E CB -1.637 28.059 29.700 -0.006 0.000 1.142 129 E HN 0.655 nan 8.360 nan 0.000 0.367 130 C N 0.028 119.286 119.300 -0.070 0.000 2.403 130 C HA -0.306 4.157 4.460 0.005 0.000 0.277 130 C C 2.941 177.859 174.990 -0.120 0.000 1.248 130 C CA 1.052 60.045 59.018 -0.043 0.000 1.762 130 C CB -1.768 25.975 27.740 0.005 0.000 2.014 130 C HN 0.977 nan 8.230 nan 0.000 0.486 131 C N -1.233 117.840 119.300 -0.379 0.000 2.401 131 C HA -0.150 4.313 4.460 0.005 0.000 0.286 131 C C 2.039 176.847 174.990 -0.302 0.000 1.332 131 C CA 0.801 59.425 59.018 -0.656 0.000 1.795 131 C CB -1.964 25.027 27.740 -1.249 0.000 1.922 131 C HN 0.642 nan 8.230 nan 0.000 0.520 132 Y N 0.666 120.908 120.300 -0.097 0.000 2.467 132 Y HA 0.568 5.121 4.550 0.005 0.000 0.250 132 Y C 1.019 176.910 175.900 -0.015 0.000 1.155 132 Y CA -0.761 57.309 58.100 -0.049 0.000 1.249 132 Y CB -0.316 38.114 38.460 -0.050 0.000 1.146 132 Y HN 0.289 nan 8.280 nan 0.000 0.524 133 L N 0.203 121.498 121.223 0.120 0.000 2.342 133 L HA 0.444 4.787 4.340 0.005 0.000 0.271 133 L C 0.584 177.503 176.870 0.083 0.000 1.008 133 L CA -1.032 53.867 54.840 0.099 0.000 0.818 133 L CB 1.922 44.034 42.059 0.088 0.000 1.296 133 L HN 0.021 nan 8.230 nan 0.000 0.427 134 T N -2.455 112.147 114.554 0.080 0.000 2.828 134 T HA 0.105 4.458 4.350 0.005 0.000 0.290 134 T C 0.968 175.705 174.700 0.063 0.000 1.019 134 T CA -0.583 61.558 62.100 0.068 0.000 1.031 134 T CB 0.791 69.697 68.868 0.063 0.000 1.001 134 T HN 0.483 nan 8.240 nan 0.000 0.531 135 N N 0.832 119.562 118.700 0.050 0.000 2.104 135 N HA -0.108 4.635 4.740 0.005 0.000 0.190 135 N C 1.825 177.355 175.510 0.034 0.000 1.024 135 N CA 1.469 54.542 53.050 0.039 0.000 0.853 135 N CB -0.392 38.113 38.487 0.029 0.000 1.008 135 N HN 0.761 nan 8.380 nan 0.000 0.424 136 E N 0.733 120.954 120.200 0.035 0.000 2.085 136 E HA -0.173 4.180 4.350 0.005 0.000 0.194 136 E C 1.700 178.322 176.600 0.036 0.000 0.994 136 E CA 0.987 57.402 56.400 0.025 0.000 0.801 136 E CB -0.061 29.659 29.700 0.033 0.000 0.743 136 E HN 0.506 nan 8.360 nan 0.000 0.453 137 E N 0.741 120.995 120.200 0.090 0.000 2.072 137 E HA -0.174 4.180 4.350 0.005 0.000 0.191 137 E C 1.982 178.650 176.600 0.113 0.000 0.985 137 E CA 0.934 57.429 56.400 0.159 0.000 0.801 137 E CB 0.037 29.840 29.700 0.173 0.000 0.750 137 E HN 0.131 nan 8.360 nan 0.000 0.452 138 K N 0.406 120.852 120.400 0.075 0.000 2.032 138 K HA -0.159 4.164 4.320 0.005 0.000 0.209 138 K C 2.169 178.788 176.600 0.031 0.000 1.048 138 K CA 1.374 57.695 56.287 0.057 0.000 0.927 138 K CB -0.185 32.343 32.500 0.046 0.000 0.712 138 K HN -0.022 nan 8.250 nan 0.000 0.441 139 V N 1.289 121.206 119.914 0.006 0.000 2.261 139 V HA -0.231 3.892 4.120 0.005 0.000 0.246 139 V C 2.315 178.370 176.094 -0.065 0.000 1.047 139 V CA 2.025 64.311 62.300 -0.024 0.000 1.015 139 V CB -0.406 31.399 31.823 -0.031 0.000 0.642 139 V HN 0.322 nan 8.190 nan 0.000 0.446 140 E N 0.246 120.367 120.200 -0.132 0.000 2.110 140 E HA -0.158 4.195 4.350 0.005 0.000 0.193 140 E C 2.016 178.515 176.600 -0.169 0.000 0.988 140 E CA 1.387 57.610 56.400 -0.295 0.000 0.804 140 E CB -0.375 28.883 29.700 -0.736 0.000 0.745 140 E HN 0.349 nan 8.360 nan 0.000 0.458 141 V N -0.228 119.687 119.914 0.002 0.000 2.295 141 V HA -0.344 3.780 4.120 0.005 0.000 0.246 141 V C 2.518 178.643 176.094 0.052 0.000 1.049 141 V CA 1.797 64.161 62.300 0.107 0.000 1.024 141 V CB -0.585 31.329 31.823 0.151 0.000 0.648 141 V HN 0.469 nan 8.190 nan 0.000 0.447 142 C N -0.189 119.127 119.300 0.028 0.000 2.413 142 C HA -0.180 4.283 4.460 0.005 0.000 0.276 142 C C 2.749 177.742 174.990 0.005 0.000 1.248 142 C CA 1.096 60.127 59.018 0.021 0.000 1.742 142 C CB -1.045 26.704 27.740 0.014 0.000 2.017 142 C HN 0.551 nan 8.230 nan 0.000 0.481 143 K N 0.219 120.607 120.400 -0.019 0.000 2.063 143 K HA -0.139 4.184 4.320 0.005 0.000 0.208 143 K C 2.260 178.854 176.600 -0.010 0.000 1.048 143 K CA 1.222 57.493 56.287 -0.027 0.000 0.928 143 K CB -0.167 32.297 32.500 -0.060 0.000 0.713 143 K HN 0.374 nan 8.250 nan 0.000 0.442 144 R N 0.459 120.961 120.500 0.003 0.000 2.115 144 R HA -0.021 4.323 4.340 0.005 0.000 0.226 144 R C 2.340 178.664 176.300 0.040 0.000 1.100 144 R CA 0.822 56.942 56.100 0.033 0.000 0.980 144 R CB -1.204 29.143 30.300 0.078 0.000 0.875 144 R HN 0.284 nan 8.270 nan 0.000 0.445 145 C N 0.116 119.441 119.300 0.042 0.000 2.429 145 C HA -0.036 4.427 4.460 0.005 0.000 0.277 145 C C 2.840 177.848 174.990 0.031 0.000 1.262 145 C CA 0.513 59.557 59.018 0.044 0.000 1.733 145 C CB -0.792 26.979 27.740 0.051 0.000 2.010 145 C HN 0.184 nan 8.230 nan 0.000 0.483 146 V N 1.384 121.309 119.914 0.018 0.000 2.343 146 V HA -0.197 3.926 4.120 0.005 0.000 0.247 146 V C 2.716 178.816 176.094 0.010 0.000 1.051 146 V CA 2.163 64.468 62.300 0.008 0.000 1.036 146 V CB -1.234 30.587 31.823 -0.004 0.000 0.654 146 V HN 0.597 nan 8.190 nan 0.000 0.451 147 A N -0.032 122.795 122.820 0.011 0.000 1.933 147 A HA -0.096 4.228 4.320 0.005 0.000 0.218 147 A C 2.314 179.909 177.584 0.018 0.000 1.175 147 A CA 1.986 54.031 52.037 0.012 0.000 0.628 147 A CB -0.602 18.406 19.000 0.013 0.000 0.814 147 A HN 0.585 nan 8.150 nan 0.000 0.444 148 A N -2.105 120.730 122.820 0.025 0.000 2.119 148 A HA 0.392 4.715 4.320 0.005 0.000 0.216 148 A C 1.822 179.422 177.584 0.026 0.000 1.152 148 A CA 1.363 53.417 52.037 0.028 0.000 0.708 148 A CB -0.717 18.305 19.000 0.036 0.000 0.805 148 A HN 1.910 nan 8.150 nan 0.000 0.460 149 G N -2.158 106.656 108.800 0.023 0.000 2.134 149 G HA2 0.164 4.127 3.960 0.005 0.000 0.209 149 G HA3 0.164 4.127 3.960 0.005 0.000 0.209 149 G C 0.311 175.228 174.900 0.029 0.000 0.993 149 G CA 0.175 45.288 45.100 0.021 0.000 0.669 149 G HN 1.494 nan 8.290 nan 0.000 0.519 150 A N -0.306 122.536 122.820 0.037 0.000 2.425 150 A HA 0.681 5.005 4.320 0.005 0.000 0.249 150 A C 1.127 178.743 177.584 0.054 0.000 1.084 150 A CA 0.993 53.063 52.037 0.055 0.000 0.781 150 A CB 0.362 19.403 19.000 0.068 0.000 1.019 150 A HN 0.375 nan 8.150 nan 0.000 0.490 151 E N 0.210 120.460 120.200 0.084 0.000 2.158 151 E HA 0.038 4.391 4.350 0.005 0.000 0.191 151 E C -0.748 175.867 176.600 0.024 0.000 0.982 151 E CA 1.312 57.751 56.400 0.064 0.000 0.823 151 E CB -0.019 29.759 29.700 0.130 0.000 0.766 151 E HN 0.688 nan 8.360 nan 0.000 0.468 152 Y N -1.116 119.193 120.300 0.016 0.000 2.512 152 Y HA 0.389 4.943 4.550 0.006 0.000 0.348 152 Y C -0.534 175.381 175.900 0.026 0.000 0.990 152 Y CA -1.460 56.652 58.100 0.020 0.000 1.033 152 Y CB 1.764 40.236 38.460 0.020 0.000 1.259 152 Y HN -0.266 nan 8.280 nan 0.000 0.461 153 V N 0.353 120.386 119.914 0.198 0.000 2.667 153 V HA 0.739 4.863 4.120 0.005 0.000 0.308 153 V C -1.013 175.187 176.094 0.177 0.000 1.048 153 V CA -1.116 61.273 62.300 0.149 0.000 0.928 153 V CB 1.774 33.649 31.823 0.086 0.000 1.004 153 V HN 0.766 nan 8.190 nan 0.000 0.444 154 K N 1.537 122.015 120.400 0.130 0.000 2.468 154 K HA 0.456 4.779 4.320 0.005 0.000 0.252 154 K C 0.996 177.648 176.600 0.086 0.000 0.932 154 K CA 0.110 56.465 56.287 0.113 0.000 0.794 154 K CB 2.382 34.938 32.500 0.093 0.000 1.241 154 K HN 1.001 nan 8.250 nan 0.000 0.428 155 T N -0.645 113.953 114.554 0.074 0.000 2.746 155 T HA -0.007 4.346 4.350 0.005 0.000 0.267 155 T C 0.391 175.112 174.700 0.035 0.000 1.039 155 T CA 0.854 62.986 62.100 0.054 0.000 1.142 155 T CB -0.155 68.743 68.868 0.049 0.000 0.866 155 T HN 0.406 nan 8.240 nan 0.000 0.444 156 S N -0.465 115.265 115.700 0.050 0.000 2.567 156 S HA 0.452 4.925 4.470 0.005 0.000 0.270 156 S C 0.758 175.424 174.600 0.110 0.000 1.152 156 S CA -0.315 57.904 58.200 0.032 0.000 0.835 156 S CB 1.666 64.869 63.200 0.005 0.000 1.115 156 S HN 0.492 nan 8.310 nan 0.000 0.459 157 T N -1.537 113.085 114.554 0.113 0.000 3.035 157 T HA 0.362 4.716 4.350 0.005 0.000 0.259 157 T C 1.571 176.507 174.700 0.394 0.000 1.078 157 T CA 1.131 63.398 62.100 0.278 0.000 1.132 157 T CB -0.440 68.394 68.868 -0.056 0.000 0.900 157 T HN 2.012 nan 8.240 nan 0.000 0.480 158 G N 0.505 109.418 108.800 0.187 0.000 2.179 158 G HA2 -0.234 3.729 3.960 0.005 0.000 0.260 158 G HA3 -0.234 3.729 3.960 0.005 0.000 0.260 158 G C 0.412 175.289 174.900 -0.039 0.000 0.977 158 G CA 0.279 45.429 45.100 0.084 0.000 0.641 158 G HN 0.539 nan 8.290 nan 0.000 0.533 159 F N 1.227 121.155 119.950 -0.038 0.000 2.706 159 F HA 0.448 4.977 4.527 0.004 0.000 0.308 159 F C 2.042 177.806 175.800 -0.061 0.000 1.095 159 F CA 0.182 58.151 58.000 -0.052 0.000 1.244 159 F CB 0.411 39.342 39.000 -0.114 0.000 1.063 159 F HN 0.345 nan 8.300 nan 0.000 0.582 160 G N -0.194 108.620 108.800 0.023 0.000 2.508 160 G HA2 0.249 4.213 3.960 0.005 0.000 0.278 160 G HA3 0.249 4.213 3.960 0.005 0.000 0.278 160 G C 1.141 175.973 174.900 -0.114 0.000 1.389 160 G CA 0.387 45.426 45.100 -0.103 0.000 1.050 160 G HN 0.180 nan 8.290 nan 0.000 0.522 161 T N -2.443 111.998 114.554 -0.188 0.000 2.833 161 T HA -0.034 4.319 4.350 0.005 0.000 0.269 161 T C 0.857 175.545 174.700 -0.021 0.000 1.054 161 T CA 1.786 63.851 62.100 -0.059 0.000 1.135 161 T CB -0.571 68.302 68.868 0.009 0.000 0.869 161 T HN 0.884 nan 8.240 nan 0.000 0.466 162 H N -1.765 117.230 119.070 -0.124 0.000 2.981 162 H HA 0.658 5.217 4.556 0.006 0.000 0.327 162 H C 0.195 175.464 175.328 -0.099 0.000 1.342 162 H CA -0.801 55.194 56.048 -0.090 0.000 1.123 162 H CB 1.239 30.962 29.762 -0.064 0.000 1.851 162 H HN 0.189 nan 8.280 nan 0.000 0.531 163 G N 0.031 108.909 108.800 0.130 0.000 3.227 163 G HA2 0.514 4.477 3.960 0.005 0.000 0.171 163 G HA3 0.514 4.477 3.960 0.005 0.000 0.171 163 G C -0.361 174.611 174.900 0.120 0.000 1.463 163 G CA -0.253 44.885 45.100 0.063 0.000 1.016 163 G HN 0.808 nan 8.290 nan 0.000 0.594 164 A N 0.188 123.047 122.820 0.065 0.000 2.488 164 A HA 0.543 4.866 4.320 0.005 0.000 0.249 164 A C 0.667 178.276 177.584 0.041 0.000 1.083 164 A CA 0.739 52.807 52.037 0.052 0.000 0.768 164 A CB -0.392 18.624 19.000 0.027 0.000 1.017 164 A HN 1.274 nan 8.150 nan 0.000 0.496 165 T N 0.393 114.970 114.554 0.038 0.000 2.885 165 T HA 0.616 4.970 4.350 0.005 0.000 0.285 165 T C -2.291 172.407 174.700 -0.004 0.000 1.019 165 T CA -1.905 60.195 62.100 -0.001 0.000 1.010 165 T CB 1.841 70.698 68.868 -0.018 0.000 1.022 165 T HN 0.240 nan 8.240 nan 0.000 0.466 166 P HA -0.018 nan 4.420 nan 0.000 0.218 166 P C 1.047 178.341 177.300 -0.011 0.000 1.149 166 P CA 0.925 64.013 63.100 -0.020 0.000 0.817 166 P CB 0.149 31.829 31.700 -0.033 0.000 0.785 167 E N -0.528 119.666 120.200 -0.009 0.000 2.106 167 E HA -0.152 4.201 4.350 0.005 0.000 0.192 167 E C 1.729 178.334 176.600 0.009 0.000 0.984 167 E CA 1.109 57.507 56.400 -0.003 0.000 0.806 167 E CB -0.859 28.838 29.700 -0.005 0.000 0.750 167 E HN 0.235 nan 8.360 nan 0.000 0.458 168 D N -0.276 120.135 120.400 0.018 0.000 2.117 168 D HA -0.099 4.544 4.640 0.005 0.000 0.198 168 D C 1.953 178.269 176.300 0.027 0.000 0.982 168 D CA 0.695 54.714 54.000 0.030 0.000 0.828 168 D CB -0.155 40.673 40.800 0.047 0.000 0.967 168 D HN 0.017 nan 8.370 nan 0.000 0.464 169 V N 1.104 121.032 119.914 0.023 0.000 2.295 169 V HA -0.244 3.880 4.120 0.005 0.000 0.246 169 V C 2.474 178.579 176.094 0.017 0.000 1.049 169 V CA 1.662 63.977 62.300 0.024 0.000 1.024 169 V CB -0.408 31.426 31.823 0.019 0.000 0.648 169 V HN 0.187 nan 8.190 nan 0.000 0.447 170 K N -0.309 120.097 120.400 0.009 0.000 2.026 170 K HA -0.213 4.110 4.320 0.005 0.000 0.208 170 K C 2.191 178.794 176.600 0.006 0.000 1.048 170 K CA 1.691 57.981 56.287 0.004 0.000 0.929 170 K CB -0.258 32.242 32.500 -0.001 0.000 0.713 170 K HN 0.318 nan 8.250 nan 0.000 0.439 171 L N 1.414 122.642 121.223 0.009 0.000 2.042 171 L HA -0.158 4.186 4.340 0.005 0.000 0.210 171 L C 2.184 179.060 176.870 0.010 0.000 1.076 171 L CA 1.724 56.570 54.840 0.009 0.000 0.749 171 L CB -0.332 41.735 42.059 0.014 0.000 0.893 171 L HN 0.287 nan 8.230 nan 0.000 0.432 172 M N -1.109 118.501 119.600 0.016 0.000 2.086 172 M HA -0.205 4.279 4.480 0.005 0.000 0.261 172 M C 2.262 178.567 176.300 0.009 0.000 1.067 172 M CA 1.767 57.078 55.300 0.018 0.000 1.116 172 M CB -0.345 32.274 32.600 0.032 0.000 1.348 172 M HN 0.055 nan 8.290 nan 0.000 0.407 173 K N 0.725 121.130 120.400 0.008 0.000 2.097 173 K HA -0.137 4.186 4.320 0.005 0.000 0.205 173 K C 1.315 177.912 176.600 -0.006 0.000 1.050 173 K CA 1.548 57.834 56.287 -0.001 0.000 0.938 173 K CB -0.314 32.187 32.500 0.003 0.000 0.718 173 K HN 0.185 nan 8.250 nan 0.000 0.442 174 D N -0.586 119.812 120.400 -0.003 0.000 2.178 174 D HA -0.118 4.526 4.640 0.005 0.000 0.201 174 D C 1.504 177.798 176.300 -0.009 0.000 0.980 174 D CA 1.433 55.430 54.000 -0.006 0.000 0.842 174 D CB -0.192 40.605 40.800 -0.004 0.000 0.948 174 D HN 0.277 nan 8.370 nan 0.000 0.472 175 T N 0.127 114.676 114.554 -0.008 0.000 2.732 175 T HA -0.078 4.275 4.350 0.005 0.000 0.261 175 T C 2.161 176.852 174.700 -0.015 0.000 1.040 175 T CA 1.511 63.603 62.100 -0.012 0.000 1.145 175 T CB -0.171 68.691 68.868 -0.010 0.000 0.866 175 T HN 0.166 nan 8.240 nan 0.000 0.427 176 V N -0.495 119.410 119.914 -0.014 0.000 3.235 176 V HA 0.427 4.550 4.120 0.005 0.000 0.259 176 V C 1.595 177.673 176.094 -0.027 0.000 1.133 176 V CA 0.583 62.870 62.300 -0.021 0.000 1.128 176 V CB -1.499 30.309 31.823 -0.024 0.000 0.757 176 V HN 0.604 nan 8.190 nan 0.000 0.469 177 G N 1.456 110.242 108.800 -0.024 0.000 2.611 177 G HA2 -0.369 3.595 3.960 0.005 0.000 0.301 177 G HA3 -0.369 3.595 3.960 0.005 0.000 0.301 177 G C 0.254 175.132 174.900 -0.036 0.000 1.233 177 G CA 0.720 45.805 45.100 -0.025 0.000 0.993 177 G HN 0.509 nan 8.290 nan 0.000 0.553 178 D N 1.608 121.987 120.400 -0.035 0.000 2.328 178 D HA 0.371 5.014 4.640 0.005 0.000 0.221 178 D C 2.344 178.613 176.300 -0.052 0.000 1.072 178 D CA 1.375 55.347 54.000 -0.046 0.000 0.850 178 D CB -0.019 40.760 40.800 -0.035 0.000 0.922 178 D HN 0.762 nan 8.370 nan 0.000 0.516 179 K N 0.370 120.743 120.400 -0.045 0.000 2.288 179 K HA 0.415 4.739 4.320 0.005 0.000 0.201 179 K C 0.990 177.555 176.600 -0.059 0.000 1.048 179 K CA 1.135 57.397 56.287 -0.042 0.000 0.956 179 K CB 0.196 32.679 32.500 -0.029 0.000 0.746 179 K HN 0.268 nan 8.250 nan 0.000 0.461 180 A N -0.845 121.925 122.820 -0.083 0.000 2.594 180 A HA 0.753 5.076 4.320 0.005 0.000 0.291 180 A C -1.126 176.334 177.584 -0.207 0.000 1.105 180 A CA -0.687 51.272 52.037 -0.130 0.000 0.694 180 A CB 1.019 19.972 19.000 -0.078 0.000 1.291 180 A HN 0.204 nan 8.150 nan 0.000 0.410 181 L N 0.282 121.254 121.223 -0.418 0.000 2.352 181 L HA 0.698 5.042 4.340 0.005 0.000 0.269 181 L C -0.694 175.957 176.870 -0.366 0.000 1.034 181 L CA -1.125 53.379 54.840 -0.561 0.000 0.806 181 L CB 1.682 43.074 42.059 -1.112 0.000 1.244 181 L HN 0.417 nan 8.230 nan 0.000 0.447 182 V N 1.427 121.287 119.914 -0.090 0.000 2.417 182 V HA 0.337 4.460 4.120 0.005 0.000 0.291 182 V C -0.184 176.097 176.094 0.312 0.000 1.024 182 V CA -0.734 61.648 62.300 0.136 0.000 0.861 182 V CB 1.653 33.521 31.823 0.074 0.000 0.985 182 V HN 0.623 nan 8.190 nan 0.000 0.436 183 K N 3.576 124.185 120.400 0.349 0.000 2.235 183 K HA 0.786 5.110 4.320 0.005 0.000 0.266 183 K C -0.366 176.307 176.600 0.122 0.000 0.980 183 K CA -0.409 56.006 56.287 0.213 0.000 0.849 183 K CB 1.524 34.061 32.500 0.062 0.000 1.098 183 K HN 0.828 nan 8.250 nan 0.000 0.445 184 A N 2.830 125.705 122.820 0.092 0.000 2.292 184 A HA 0.792 5.116 4.320 0.005 0.000 0.319 184 A C -1.052 176.555 177.584 0.039 0.000 1.206 184 A CA -0.496 51.575 52.037 0.057 0.000 0.835 184 A CB 1.163 20.186 19.000 0.038 0.000 1.164 184 A HN 0.810 nan 8.150 nan 0.000 0.505 185 A N 1.185 124.028 122.820 0.038 0.000 2.574 185 A HA 0.898 5.221 4.320 0.005 0.000 0.297 185 A C 0.068 177.673 177.584 0.036 0.000 1.062 185 A CA -0.010 52.047 52.037 0.034 0.000 0.686 185 A CB 1.055 20.086 19.000 0.050 0.000 1.285 185 A HN 2.819 nan 8.150 nan 0.000 0.403 186 G N -0.217 108.597 108.800 0.024 0.000 3.409 186 G HA2 0.508 4.472 3.960 0.005 0.000 0.686 186 G HA3 0.508 4.472 3.960 0.005 0.000 0.686 186 G C 1.291 176.193 174.900 0.002 0.000 1.017 186 G CA 0.892 46.001 45.100 0.014 0.000 0.854 186 G HN 2.918 nan 8.290 nan 0.000 0.508 187 G N 0.369 109.161 108.800 -0.014 0.000 2.162 187 G HA2 -0.188 3.775 3.960 0.005 0.000 0.260 187 G HA3 -0.188 3.775 3.960 0.005 0.000 0.260 187 G C 0.522 175.411 174.900 -0.019 0.000 0.976 187 G CA 0.591 45.681 45.100 -0.016 0.000 0.655 187 G HN 1.708 nan 8.290 nan 0.000 0.533 188 I N 0.652 121.209 120.570 -0.021 0.000 2.294 188 I HA 0.324 4.497 4.170 0.005 0.000 0.295 188 I C 1.521 177.623 176.117 -0.025 0.000 1.098 188 I CA -0.357 60.927 61.300 -0.027 0.000 1.277 188 I CB 0.751 38.731 38.000 -0.033 0.000 1.434 188 I HN 0.099 nan 8.210 nan 0.000 0.498 189 R N 2.558 123.047 120.500 -0.017 0.000 2.279 189 R HA 0.133 4.476 4.340 0.005 0.000 0.195 189 R C 0.484 176.792 176.300 0.013 0.000 0.905 189 R CA 0.326 56.422 56.100 -0.006 0.000 1.044 189 R CB 0.530 30.826 30.300 -0.006 0.000 1.056 189 R HN 0.672 nan 8.270 nan 0.000 0.535 190 T N -3.522 111.044 114.554 0.021 0.000 2.916 190 T HA 0.224 4.577 4.350 0.005 0.000 0.292 190 T C 0.500 175.253 174.700 0.089 0.000 1.064 190 T CA -0.860 61.283 62.100 0.072 0.000 1.011 190 T CB 1.507 70.425 68.868 0.085 0.000 1.152 190 T HN -0.011 nan 8.240 nan 0.000 0.510 191 F N 1.458 121.421 119.950 0.023 0.000 2.091 191 F HA -0.131 4.399 4.527 0.005 0.000 0.299 191 F C 1.785 177.573 175.800 -0.020 0.000 1.103 191 F CA 2.094 60.097 58.000 0.006 0.000 1.228 191 F CB -0.485 38.544 39.000 0.048 0.000 0.984 191 F HN 0.622 nan 8.300 nan 0.000 0.477 192 D N 0.386 120.783 120.400 -0.006 0.000 2.144 192 D HA -0.173 4.470 4.640 0.005 0.000 0.199 192 D C 1.901 178.090 176.300 -0.185 0.000 0.984 192 D CA 1.540 55.451 54.000 -0.148 0.000 0.834 192 D CB -0.534 40.304 40.800 0.064 0.000 0.955 192 D HN 0.370 nan 8.370 nan 0.000 0.465 193 D N 0.502 120.839 120.400 -0.104 0.000 2.104 193 D HA -0.114 4.529 4.640 0.005 0.000 0.194 193 D C 2.031 178.240 176.300 -0.152 0.000 0.994 193 D CA 1.337 55.278 54.000 -0.099 0.000 0.830 193 D CB -0.334 40.434 40.800 -0.055 0.000 0.959 193 D HN 0.142 nan 8.370 nan 0.000 0.452 194 A N 0.851 123.553 122.820 -0.196 0.000 1.902 194 A HA -0.165 4.158 4.320 0.005 0.000 0.217 194 A C 2.145 179.536 177.584 -0.321 0.000 1.181 194 A CA 1.422 53.322 52.037 -0.228 0.000 0.623 194 A CB -0.383 18.485 19.000 -0.219 0.000 0.818 194 A HN 0.088 nan 8.150 nan 0.000 0.443 195 M N -0.392 118.919 119.600 -0.481 0.000 2.175 195 M HA -0.079 4.404 4.480 0.005 0.000 0.264 195 M C 1.892 178.023 176.300 -0.282 0.000 1.063 195 M CA 1.451 56.465 55.300 -0.476 0.000 1.119 195 M CB -1.167 31.017 32.600 -0.693 0.000 1.377 195 M HN 0.402 nan 8.290 nan 0.000 0.415 196 K N -0.395 119.871 120.400 -0.223 0.000 2.063 196 K HA -0.141 4.183 4.320 0.005 0.000 0.208 196 K C 2.015 178.551 176.600 -0.107 0.000 1.048 196 K CA 1.248 57.453 56.287 -0.137 0.000 0.928 196 K CB -0.067 32.371 32.500 -0.104 0.000 0.713 196 K HN 0.205 nan 8.250 nan 0.000 0.442 197 M N 0.340 119.874 119.600 -0.111 0.000 2.077 197 M HA -0.103 4.380 4.480 0.005 0.000 0.261 197 M C 2.281 178.543 176.300 -0.064 0.000 1.070 197 M CA 1.594 56.853 55.300 -0.069 0.000 1.125 197 M CB -0.879 31.689 32.600 -0.054 0.000 1.339 197 M HN 0.122 nan 8.290 nan 0.000 0.409 198 I N 0.852 121.348 120.570 -0.123 0.000 2.163 198 I HA -0.329 3.844 4.170 0.005 0.000 0.243 198 I C 1.961 178.037 176.117 -0.068 0.000 1.085 198 I CA 1.133 62.362 61.300 -0.117 0.000 1.347 198 I CB -0.630 37.165 38.000 -0.341 0.000 1.044 198 I HN 0.340 nan 8.210 nan 0.000 0.408 199 N N 0.806 119.447 118.700 -0.098 0.000 2.381 199 N HA -0.118 4.625 4.740 0.005 0.000 0.182 199 N C 1.155 176.644 175.510 -0.036 0.000 1.025 199 N CA 0.899 53.911 53.050 -0.064 0.000 0.888 199 N CB -0.393 38.046 38.487 -0.081 0.000 0.965 199 N HN 0.419 nan 8.380 nan 0.000 0.438 200 N N -0.381 118.300 118.700 -0.033 0.000 2.270 200 N HA 0.090 4.833 4.740 0.005 0.000 0.198 200 N C 0.769 176.280 175.510 0.001 0.000 1.117 200 N CA 0.496 53.536 53.050 -0.016 0.000 0.845 200 N CB 1.076 39.552 38.487 -0.019 0.000 0.980 200 N HN 0.308 nan 8.380 nan 0.000 0.486 201 G N -0.159 108.648 108.800 0.012 0.000 2.227 201 G HA2 -0.141 3.822 3.960 0.005 0.000 0.168 201 G HA3 -0.141 3.822 3.960 0.005 0.000 0.168 201 G C 0.075 175.010 174.900 0.058 0.000 1.006 201 G CA -0.063 45.054 45.100 0.029 0.000 0.684 201 G HN 0.439 nan 8.290 nan 0.000 0.489 202 A N 0.552 123.417 122.820 0.076 0.000 2.409 202 A HA 0.737 5.060 4.320 0.005 0.000 0.262 202 A C 1.245 178.973 177.584 0.240 0.000 1.113 202 A CA 1.012 53.128 52.037 0.133 0.000 0.790 202 A CB 0.750 19.814 19.000 0.107 0.000 1.046 202 A HN 0.747 nan 8.150 nan 0.000 0.496 203 S N 0.575 116.424 115.700 0.250 0.000 2.535 203 S HA 0.201 4.674 4.470 0.005 0.000 0.214 203 S C 0.680 175.445 174.600 0.276 0.000 0.980 203 S CA 0.262 58.604 58.200 0.237 0.000 0.907 203 S CB -0.058 63.196 63.200 0.090 0.000 0.790 203 S HN 0.721 nan 8.310 nan 0.000 0.510 204 R N 0.617 121.327 120.500 0.350 0.000 2.707 204 R HA 0.513 4.857 4.340 0.005 0.000 0.272 204 R C -2.230 174.180 176.300 0.183 0.000 1.011 204 R CA -0.421 55.822 56.100 0.238 0.000 0.893 204 R CB 0.792 31.136 30.300 0.074 0.000 1.233 204 R HN -0.048 nan 8.270 nan 0.000 0.464 205 I N 2.221 122.865 120.570 0.124 0.000 2.466 205 I HA 0.441 4.614 4.170 0.005 0.000 0.289 205 I C 0.109 176.223 176.117 -0.005 0.000 1.026 205 I CA -0.640 60.690 61.300 0.050 0.000 1.078 205 I CB 1.603 39.618 38.000 0.025 0.000 1.249 205 I HN 0.758 nan 8.210 nan 0.000 0.429 206 G N 4.638 113.430 108.800 -0.014 0.000 2.322 206 G HA2 0.732 4.695 3.960 0.005 0.000 0.309 206 G HA3 0.732 4.695 3.960 0.005 0.000 0.309 206 G C -0.613 174.264 174.900 -0.037 0.000 1.121 206 G CA -0.192 44.889 45.100 -0.032 0.000 0.886 206 G HN 0.831 nan 8.290 nan 0.000 0.447 207 A N 1.486 124.269 122.820 -0.062 0.000 2.601 207 A HA 0.719 5.042 4.320 0.005 0.000 0.291 207 A C 0.683 178.228 177.584 -0.064 0.000 1.075 207 A CA 0.232 52.233 52.037 -0.060 0.000 0.671 207 A CB 0.876 19.833 19.000 -0.071 0.000 1.277 207 A HN 1.425 nan 8.150 nan 0.000 0.417 208 S N -0.346 115.323 115.700 -0.053 0.000 2.492 208 S HA 0.313 4.786 4.470 0.005 0.000 0.218 208 S C 1.200 175.809 174.600 0.016 0.000 1.016 208 S CA 0.988 59.156 58.200 -0.053 0.000 0.916 208 S CB 0.176 63.335 63.200 -0.069 0.000 0.791 208 S HN 1.925 nan 8.310 nan 0.000 0.513 209 A N 1.347 124.163 122.820 -0.007 0.000 2.476 209 A HA 0.653 4.976 4.320 0.005 0.000 0.263 209 A C 1.774 179.343 177.584 -0.024 0.000 1.342 209 A CA 0.184 52.221 52.037 0.001 0.000 0.926 209 A CB -1.134 17.863 19.000 -0.006 0.000 1.019 209 A HN 0.535 nan 8.150 nan 0.000 0.515 210 G N 0.739 109.487 108.800 -0.087 0.000 2.442 210 G HA2 -0.245 3.719 3.960 0.005 0.000 0.219 210 G HA3 -0.245 3.719 3.960 0.005 0.000 0.219 210 G C 1.374 176.269 174.900 -0.009 0.000 1.141 210 G CA 1.316 46.286 45.100 -0.217 0.000 0.763 210 G HN 0.548 nan 8.290 nan 0.000 0.554 211 I N 1.250 121.808 120.570 -0.020 0.000 2.179 211 I HA -0.175 3.998 4.170 0.005 0.000 0.242 211 I C 3.282 179.349 176.117 -0.084 0.000 1.088 211 I CA 1.058 62.256 61.300 -0.170 0.000 1.357 211 I CB -0.242 37.583 38.000 -0.291 0.000 1.051 211 I HN 0.242 nan 8.210 nan 0.000 0.409 212 A N 0.848 123.649 122.820 -0.030 0.000 1.933 212 A HA -0.146 4.177 4.320 0.005 0.000 0.218 212 A C 2.292 179.897 177.584 0.036 0.000 1.175 212 A CA 1.358 53.395 52.037 0.000 0.000 0.628 212 A CB -0.776 18.230 19.000 0.008 0.000 0.814 212 A HN 0.383 nan 8.150 nan 0.000 0.444 213 I N -0.325 120.275 120.570 0.050 0.000 2.179 213 I HA -0.266 3.907 4.170 0.005 0.000 0.242 213 I C 2.364 178.571 176.117 0.150 0.000 1.088 213 I CA 1.145 62.514 61.300 0.115 0.000 1.357 213 I CB -0.306 37.740 38.000 0.076 0.000 1.051 213 I HN 0.296 nan 8.210 nan 0.000 0.409 214 L N 0.298 121.584 121.223 0.105 0.000 2.083 214 L HA -0.232 4.111 4.340 0.005 0.000 0.209 214 L C 2.175 179.060 176.870 0.025 0.000 1.083 214 L CA 1.455 56.351 54.840 0.093 0.000 0.752 214 L CB -0.684 41.430 42.059 0.091 0.000 0.899 214 L HN 0.330 nan 8.230 nan 0.000 0.433 215 N N 0.291 118.996 118.700 0.009 0.000 2.459 215 N HA -0.083 4.660 4.740 0.005 0.000 0.181 215 N C 1.497 176.988 175.510 -0.032 0.000 1.046 215 N CA 0.983 54.026 53.050 -0.011 0.000 0.904 215 N CB 0.080 38.562 38.487 -0.008 0.000 0.964 215 N HN 0.207 nan 8.380 nan 0.000 0.444 216 G N -0.577 108.215 108.800 -0.012 0.000 3.233 216 G HA2 0.174 4.137 3.960 0.005 0.000 0.227 216 G HA3 0.174 4.137 3.960 0.005 0.000 0.227 216 G C 0.269 175.056 174.900 -0.187 0.000 1.175 216 G CA -0.418 44.682 45.100 0.000 0.000 0.781 216 G HN 0.215 nan 8.290 nan 0.000 0.542 217 I N 2.744 123.008 120.570 -0.509 0.000 2.752 217 I HA 0.132 4.305 4.170 0.005 0.000 0.289 217 I C 0.788 176.544 176.117 -0.603 0.000 1.197 217 I CA 0.395 60.964 61.300 -1.218 0.000 1.432 217 I CB 0.248 37.849 38.000 -0.665 0.000 1.359 217 I HN 0.389 nan 8.210 nan 0.000 0.571 218 H N 0.000 118.600 119.070 -0.783 0.000 2.539 218 H HA 0.000 4.559 4.556 0.005 0.000 0.296 218 H CA 0.000 55.897 56.048 -0.252 0.000 1.023 218 H CB 0.000 29.688 29.762 -0.124 0.000 1.292 218 H HN 0.000 nan 8.280 nan 0.000 0.496