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 1tcf_1_A DATA FIRST_RESID 2 DATA SEQUENCE DQQAEARSYL SEEMIAEFKA AFDMFDADGG GDISVKELGT VMRMLGQTPT DATA SEQUENCE KEELDAIIEE VDEDGSGTID FEEFLVMMVR QMKEDAKGKS EEELAELFRI DATA SEQUENCE FDRNADGYID AEELAEIFRA SGEHVTDEEI ESLMKDGDKN NDGRIDFDEF DATA SEQUENCE LKMMEG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.279 176.300 -0.035 0.000 2.045 2 D CA 0.000 53.985 54.000 -0.026 0.000 0.868 2 D CB 0.000 40.786 40.800 -0.022 0.000 0.688 3 Q N 0.621 120.394 119.800 -0.044 0.000 2.167 3 Q HA -0.035 4.305 4.340 -0.001 0.000 0.202 3 Q C 1.712 177.668 176.000 -0.074 0.000 0.970 3 Q CA 1.180 56.947 55.803 -0.061 0.000 0.855 3 Q CB 0.144 28.842 28.738 -0.066 0.000 0.911 3 Q HN 0.340 nan 8.270 nan 0.000 0.438 4 Q N 0.016 119.774 119.800 -0.069 0.000 2.123 4 Q HA -0.062 4.278 4.340 -0.001 0.000 0.199 4 Q C 2.079 178.040 176.000 -0.066 0.000 0.966 4 Q CA 1.159 56.911 55.803 -0.085 0.000 0.845 4 Q CB -0.085 28.604 28.738 -0.081 0.000 0.907 4 Q HN 0.365 nan 8.270 nan 0.000 0.439 5 A N 1.117 123.911 122.820 -0.043 0.000 1.902 5 A HA -0.239 4.081 4.320 -0.001 0.000 0.217 5 A C 1.858 179.433 177.584 -0.015 0.000 1.181 5 A CA 1.435 53.457 52.037 -0.025 0.000 0.623 5 A CB -0.368 18.622 19.000 -0.017 0.000 0.818 5 A HN 0.294 nan 8.150 nan 0.000 0.443 6 E N -0.436 119.750 120.200 -0.023 0.000 2.072 6 E HA -0.118 4.231 4.350 -0.001 0.000 0.191 6 E C 2.386 178.984 176.600 -0.005 0.000 0.985 6 E CA 0.919 57.311 56.400 -0.013 0.000 0.801 6 E CB -0.255 29.424 29.700 -0.036 0.000 0.750 6 E HN 0.607 nan 8.360 nan 0.000 0.452 7 A N 1.447 124.238 122.820 -0.047 0.000 1.877 7 A HA -0.219 4.100 4.320 -0.001 0.000 0.216 7 A C 2.118 179.717 177.584 0.024 0.000 1.186 7 A CA 1.673 53.673 52.037 -0.061 0.000 0.620 7 A CB -0.454 18.465 19.000 -0.134 0.000 0.822 7 A HN 0.057 nan 8.150 nan 0.000 0.443 8 R N 0.440 120.939 120.500 -0.001 0.000 2.083 8 R HA -0.155 4.185 4.340 -0.001 0.000 0.237 8 R C 2.560 178.899 176.300 0.064 0.000 1.137 8 R CA 2.199 58.311 56.100 0.021 0.000 0.951 8 R CB -0.392 29.906 30.300 -0.003 0.000 0.851 8 R HN 0.657 nan 8.270 nan 0.000 0.434 9 S N -0.984 114.753 115.700 0.061 0.000 2.419 9 S HA -0.214 4.255 4.470 -0.001 0.000 0.233 9 S C 1.927 176.591 174.600 0.106 0.000 1.016 9 S CA 1.064 59.304 58.200 0.067 0.000 0.974 9 S CB -0.557 62.673 63.200 0.051 0.000 0.786 9 S HN 0.572 nan 8.310 nan 0.000 0.492 10 Y N 1.872 122.170 120.300 -0.003 0.000 2.373 10 Y HA 0.374 4.924 4.550 -0.001 0.000 0.293 10 Y C 0.587 176.504 175.900 0.029 0.000 1.129 10 Y CA 0.283 58.387 58.100 0.006 0.000 1.226 10 Y CB -0.002 38.455 38.460 -0.006 0.000 1.000 10 Y HN 0.220 nan 8.280 nan 0.000 0.549 11 L N 0.446 121.772 121.223 0.172 0.000 2.344 11 L HA 0.350 4.690 4.340 -0.001 0.000 0.272 11 L C 0.449 177.352 176.870 0.055 0.000 1.035 11 L CA -0.898 54.013 54.840 0.117 0.000 0.807 11 L CB 1.453 43.653 42.059 0.234 0.000 1.237 11 L HN -0.038 nan 8.230 nan 0.000 0.442 12 S N -0.664 115.052 115.700 0.027 0.000 2.672 12 S HA 0.231 4.701 4.470 -0.001 0.000 0.276 12 S C 0.737 175.359 174.600 0.037 0.000 1.207 12 S CA -0.729 57.478 58.200 0.012 0.000 1.002 12 S CB 1.592 64.781 63.200 -0.018 0.000 0.998 12 S HN 0.720 nan 8.310 nan 0.000 0.542 13 E N 0.737 120.955 120.200 0.030 0.000 2.086 13 E HA -0.256 4.093 4.350 -0.001 0.000 0.200 13 E C 1.595 178.213 176.600 0.030 0.000 1.012 13 E CA 1.999 58.422 56.400 0.038 0.000 0.812 13 E CB -0.153 29.560 29.700 0.023 0.000 0.743 13 E HN 0.769 nan 8.360 nan 0.000 0.453 14 E N -0.404 119.797 120.200 0.001 0.000 2.110 14 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 14 E C 1.832 178.395 176.600 -0.061 0.000 0.988 14 E CA 0.984 57.368 56.400 -0.026 0.000 0.804 14 E CB -0.014 29.665 29.700 -0.035 0.000 0.745 14 E HN 0.181 nan 8.360 nan 0.000 0.458 15 M N -0.333 119.230 119.600 -0.061 0.000 2.193 15 M HA 0.038 4.517 4.480 -0.001 0.000 0.265 15 M C 2.171 178.411 176.300 -0.099 0.000 1.071 15 M CA 1.083 56.283 55.300 -0.168 0.000 1.140 15 M CB -0.569 32.005 32.600 -0.043 0.000 1.369 15 M HN 0.122 nan 8.290 nan 0.000 0.423 16 I N 0.108 120.761 120.570 0.139 0.000 2.127 16 I HA -0.293 3.876 4.170 -0.001 0.000 0.241 16 I C 2.400 178.691 176.117 0.290 0.000 1.075 16 I CA 1.427 62.927 61.300 0.334 0.000 1.334 16 I CB -0.598 37.566 38.000 0.272 0.000 1.040 16 I HN 0.217 nan 8.210 nan 0.000 0.405 17 A N -0.041 122.854 122.820 0.124 0.000 2.024 17 A HA -0.232 4.087 4.320 -0.001 0.000 0.220 17 A C 2.200 179.798 177.584 0.024 0.000 1.164 17 A CA 1.696 53.771 52.037 0.063 0.000 0.643 17 A CB -0.556 18.453 19.000 0.015 0.000 0.806 17 A HN 0.484 nan 8.150 nan 0.000 0.451 18 E N -1.295 118.868 120.200 -0.061 0.000 2.072 18 E HA -0.107 4.242 4.350 -0.001 0.000 0.190 18 E C 1.523 178.120 176.600 -0.006 0.000 0.982 18 E CA 1.013 57.332 56.400 -0.134 0.000 0.803 18 E CB -0.190 29.297 29.700 -0.355 0.000 0.755 18 E HN 0.683 nan 8.360 nan 0.000 0.453 19 F N 1.384 121.460 119.950 0.211 0.000 2.206 19 F HA -0.041 4.486 4.527 -0.001 0.000 0.298 19 F C 2.099 178.137 175.800 0.397 0.000 1.090 19 F CA 0.839 59.064 58.000 0.376 0.000 1.323 19 F CB -0.314 38.952 39.000 0.443 0.000 1.028 19 F HN -0.148 nan 8.300 nan 0.000 0.492 20 K N 0.148 120.783 120.400 0.392 0.000 2.103 20 K HA -0.142 4.178 4.320 -0.001 0.000 0.207 20 K C 2.310 178.894 176.600 -0.028 0.000 1.048 20 K CA 1.237 57.454 56.287 -0.116 0.000 0.930 20 K CB -0.441 31.874 32.500 -0.308 0.000 0.716 20 K HN 0.223 nan 8.250 nan 0.000 0.444 21 A N 1.378 124.204 122.820 0.011 0.000 1.898 21 A HA -0.084 4.236 4.320 -0.001 0.000 0.216 21 A C 2.355 179.873 177.584 -0.109 0.000 1.181 21 A CA 1.729 53.738 52.037 -0.047 0.000 0.620 21 A CB -0.648 18.331 19.000 -0.036 0.000 0.819 21 A HN 0.324 nan 8.150 nan 0.000 0.442 22 A N -0.945 121.828 122.820 -0.079 0.000 1.858 22 A HA -0.039 4.280 4.320 -0.001 0.000 0.216 22 A C 2.042 179.190 177.584 -0.728 0.000 1.190 22 A CA 1.617 53.437 52.037 -0.363 0.000 0.617 22 A CB -0.870 18.085 19.000 -0.074 0.000 0.827 22 A HN 0.667 nan 8.150 nan 0.000 0.443 23 F N 1.449 121.044 119.950 -0.592 0.000 2.063 23 F HA -0.292 4.234 4.527 -0.001 0.000 0.298 23 F C 1.801 177.354 175.800 -0.411 0.000 1.109 23 F CA 2.465 60.058 58.000 -0.679 0.000 1.212 23 F CB -0.395 38.364 39.000 -0.401 0.000 0.973 23 F HN 0.276 nan 8.300 nan 0.000 0.480 24 D N -0.024 120.236 120.400 -0.233 0.000 2.123 24 D HA -0.220 4.419 4.640 -0.001 0.000 0.196 24 D C 2.370 178.509 176.300 -0.268 0.000 0.992 24 D CA 1.782 55.641 54.000 -0.235 0.000 0.833 24 D CB -0.388 40.340 40.800 -0.120 0.000 0.954 24 D HN 0.354 nan 8.370 nan 0.000 0.455 25 M N -0.601 118.823 119.600 -0.293 0.000 2.086 25 M HA -0.138 4.341 4.480 -0.001 0.000 0.261 25 M C 1.808 178.049 176.300 -0.098 0.000 1.067 25 M CA 1.028 56.210 55.300 -0.198 0.000 1.116 25 M CB -0.165 32.316 32.600 -0.197 0.000 1.348 25 M HN -0.029 nan 8.290 nan 0.000 0.407 26 F N 0.449 120.270 119.950 -0.216 0.000 2.171 26 F HA -0.156 4.371 4.527 -0.000 0.000 0.300 26 F C 1.396 177.018 175.800 -0.296 0.000 1.090 26 F CA 0.678 58.539 58.000 -0.232 0.000 1.293 26 F CB -1.390 37.441 39.000 -0.281 0.000 1.013 26 F HN 0.139 nan 8.300 nan 0.000 0.486 27 D N 0.814 121.050 120.400 -0.273 0.000 2.598 27 D HA 0.189 4.828 4.640 -0.001 0.000 0.231 27 D C 1.525 177.729 176.300 -0.159 0.000 1.127 27 D CA 0.474 54.283 54.000 -0.318 0.000 1.126 27 D CB 0.033 40.499 40.800 -0.556 0.000 1.124 27 D HN 0.152 nan 8.370 nan 0.000 0.485 28 A N 3.221 125.989 122.820 -0.086 0.000 1.971 28 A HA -0.261 4.059 4.320 -0.001 0.000 0.222 28 A C 1.762 179.316 177.584 -0.050 0.000 1.182 28 A CA 2.055 54.061 52.037 -0.052 0.000 0.649 28 A CB -0.318 18.663 19.000 -0.031 0.000 0.818 28 A HN 0.622 nan 8.150 nan 0.000 0.458 29 D N -2.374 117.994 120.400 -0.054 0.000 2.349 29 D HA 0.269 4.908 4.640 -0.001 0.000 0.214 29 D C 1.157 177.431 176.300 -0.042 0.000 1.063 29 D CA 0.856 54.833 54.000 -0.040 0.000 0.847 29 D CB -0.781 40.002 40.800 -0.029 0.000 0.933 29 D HN 0.878 nan 8.370 nan 0.000 0.513 30 G N 0.194 108.956 108.800 -0.064 0.000 2.180 30 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.263 30 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.263 30 G C 1.165 176.045 174.900 -0.033 0.000 0.989 30 G CA 0.446 45.511 45.100 -0.058 0.000 0.692 30 G HN 0.662 nan 8.290 nan 0.000 0.526 31 G N -0.620 108.163 108.800 -0.029 0.000 2.598 31 G HA2 0.436 4.395 3.960 -0.001 0.000 0.215 31 G HA3 0.436 4.395 3.960 -0.001 0.000 0.215 31 G C 1.717 176.639 174.900 0.036 0.000 1.131 31 G CA 1.728 46.828 45.100 0.001 0.000 0.785 31 G HN 2.028 nan 8.290 nan 0.000 0.539 32 G N -0.091 108.740 108.800 0.052 0.000 2.195 32 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.224 32 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.224 32 G C -0.143 174.950 174.900 0.322 0.000 0.990 32 G CA 0.503 45.716 45.100 0.189 0.000 0.639 32 G HN 1.100 nan 8.290 nan 0.000 0.514 33 D N -0.466 120.029 120.400 0.158 0.000 2.655 33 D HA 0.538 5.177 4.640 -0.001 0.000 0.229 33 D C -0.414 175.901 176.300 0.025 0.000 1.229 33 D CA -0.937 53.193 54.000 0.216 0.000 0.807 33 D CB 0.656 41.579 40.800 0.204 0.000 1.514 33 D HN 0.248 nan 8.370 nan 0.000 0.444 34 I N 1.582 122.178 120.570 0.043 0.000 2.325 34 I HA 0.267 4.436 4.170 -0.001 0.000 0.291 34 I C 0.966 177.096 176.117 0.021 0.000 1.019 34 I CA -0.391 60.895 61.300 -0.024 0.000 1.302 34 I CB 1.224 39.218 38.000 -0.009 0.000 1.401 34 I HN 0.483 nan 8.210 nan 0.000 0.485 35 S N 4.859 120.555 115.700 -0.006 0.000 2.707 35 S HA 0.333 4.802 4.470 -0.001 0.000 0.276 35 S C 1.028 175.624 174.600 -0.006 0.000 1.179 35 S CA -0.846 57.356 58.200 0.003 0.000 0.992 35 S CB 1.744 64.942 63.200 -0.004 0.000 1.030 35 S HN 0.350 nan 8.310 nan 0.000 0.554 36 V N 2.189 122.101 119.914 -0.002 0.000 2.392 36 V HA -0.215 3.904 4.120 -0.001 0.000 0.249 36 V C 2.556 178.638 176.094 -0.019 0.000 1.059 36 V CA 2.325 64.620 62.300 -0.008 0.000 1.051 36 V CB -1.244 30.576 31.823 -0.004 0.000 0.658 36 V HN 0.970 nan 8.190 nan 0.000 0.455 37 K N 0.277 120.666 120.400 -0.018 0.000 2.031 37 K HA -0.165 4.154 4.320 -0.001 0.000 0.205 37 K C 1.943 178.524 176.600 -0.033 0.000 1.049 37 K CA 1.729 58.003 56.287 -0.022 0.000 0.939 37 K CB -0.398 32.091 32.500 -0.018 0.000 0.717 37 K HN 0.426 nan 8.250 nan 0.000 0.438 38 E N 1.012 121.189 120.200 -0.037 0.000 2.077 38 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 38 E C 2.006 178.557 176.600 -0.081 0.000 0.989 38 E CA 0.927 57.297 56.400 -0.051 0.000 0.800 38 E CB -0.107 29.561 29.700 -0.055 0.000 0.746 38 E HN 0.170 nan 8.360 nan 0.000 0.452 39 L N 0.364 121.539 121.223 -0.080 0.000 2.141 39 L HA -0.002 4.337 4.340 -0.001 0.000 0.209 39 L C 2.092 178.898 176.870 -0.106 0.000 1.094 39 L CA 1.878 56.648 54.840 -0.116 0.000 0.763 39 L CB -0.565 41.453 42.059 -0.068 0.000 0.908 39 L HN 0.093 nan 8.230 nan 0.000 0.437 40 G N -1.882 106.877 108.800 -0.067 0.000 2.408 40 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.217 40 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.217 40 G C 1.439 176.305 174.900 -0.056 0.000 1.150 40 G CA 1.042 46.110 45.100 -0.054 0.000 0.776 40 G HN 0.402 nan 8.290 nan 0.000 0.542 41 T N 0.788 115.309 114.554 -0.056 0.000 2.788 41 T HA -0.107 4.242 4.350 -0.001 0.000 0.268 41 T C 2.509 177.175 174.700 -0.057 0.000 1.044 41 T CA 1.229 63.302 62.100 -0.045 0.000 1.139 41 T CB -0.173 68.675 68.868 -0.033 0.000 0.867 41 T HN 0.069 nan 8.240 nan 0.000 0.454 42 V N 1.325 121.174 119.914 -0.108 0.000 2.453 42 V HA -0.091 4.029 4.120 -0.001 0.000 0.247 42 V C 2.368 178.391 176.094 -0.119 0.000 1.048 42 V CA 1.428 63.636 62.300 -0.153 0.000 1.049 42 V CB -0.516 31.066 31.823 -0.402 0.000 0.672 42 V HN 0.516 nan 8.190 nan 0.000 0.457 43 M N -1.029 118.506 119.600 -0.108 0.000 2.156 43 M HA -0.093 4.386 4.480 -0.001 0.000 0.264 43 M C 2.432 178.707 176.300 -0.041 0.000 1.067 43 M CA 1.557 56.815 55.300 -0.070 0.000 1.131 43 M CB -0.478 32.084 32.600 -0.064 0.000 1.368 43 M HN 0.126 nan 8.290 nan 0.000 0.416 44 R N 0.376 120.854 120.500 -0.036 0.000 2.091 44 R HA -0.098 4.241 4.340 -0.001 0.000 0.238 44 R C 2.216 178.508 176.300 -0.015 0.000 1.136 44 R CA 1.597 57.684 56.100 -0.022 0.000 0.959 44 R CB -0.260 30.028 30.300 -0.020 0.000 0.856 44 R HN 0.391 nan 8.270 nan 0.000 0.437 45 M N 0.334 119.924 119.600 -0.017 0.000 2.108 45 M HA -0.211 4.268 4.480 -0.001 0.000 0.261 45 M C 2.010 178.312 176.300 0.003 0.000 1.066 45 M CA 1.591 56.889 55.300 -0.003 0.000 1.107 45 M CB -0.273 32.329 32.600 0.002 0.000 1.356 45 M HN 0.189 nan 8.290 nan 0.000 0.406 46 L N -0.396 120.825 121.223 -0.003 0.000 2.633 46 L HA -0.048 4.291 4.340 -0.001 0.000 0.235 46 L C 1.301 178.173 176.870 0.004 0.000 1.163 46 L CA 0.619 55.462 54.840 0.005 0.000 0.859 46 L CB -0.818 41.241 42.059 -0.001 0.000 0.973 46 L HN 0.700 nan 8.230 nan 0.000 0.451 47 G N -0.559 108.240 108.800 -0.001 0.000 2.144 47 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.218 47 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.218 47 G C 0.105 175.003 174.900 -0.004 0.000 0.988 47 G CA -0.303 44.797 45.100 -0.000 0.000 0.659 47 G HN 0.444 nan 8.290 nan 0.000 0.522 48 Q N 0.073 119.868 119.800 -0.009 0.000 2.193 48 Q HA 0.637 4.976 4.340 -0.001 0.000 0.246 48 Q C -0.032 175.961 176.000 -0.012 0.000 0.959 48 Q CA -0.045 55.752 55.803 -0.010 0.000 0.904 48 Q CB 1.251 29.981 28.738 -0.013 0.000 1.238 48 Q HN 0.436 nan 8.270 nan 0.000 0.469 49 T N -1.268 113.280 114.554 -0.010 0.000 3.427 49 T HA 0.359 4.708 4.350 -0.001 0.000 0.306 49 T C -2.339 172.354 174.700 -0.011 0.000 1.733 49 T CA -1.425 60.669 62.100 -0.010 0.000 1.599 49 T CB -0.217 68.647 68.868 -0.008 0.000 0.964 49 T HN 0.352 nan 8.240 nan 0.000 0.701 50 P HA 0.365 nan 4.420 nan 0.000 0.281 50 P C 0.340 177.633 177.300 -0.013 0.000 1.249 50 P CA -0.233 62.859 63.100 -0.014 0.000 0.810 50 P CB 1.062 32.751 31.700 -0.018 0.000 1.008 51 T N -1.647 112.900 114.554 -0.011 0.000 2.824 51 T HA 0.283 4.633 4.350 -0.001 0.000 0.277 51 T C 1.167 175.862 174.700 -0.010 0.000 0.975 51 T CA -0.630 61.465 62.100 -0.009 0.000 0.966 51 T CB 0.982 69.846 68.868 -0.007 0.000 1.054 51 T HN 0.257 nan 8.240 nan 0.000 0.533 52 K N -0.081 120.314 120.400 -0.008 0.000 2.148 52 K HA -0.086 4.233 4.320 -0.001 0.000 0.204 52 K C 2.289 178.885 176.600 -0.006 0.000 1.050 52 K CA 1.232 57.514 56.287 -0.008 0.000 0.942 52 K CB -0.058 32.438 32.500 -0.006 0.000 0.724 52 K HN 0.766 nan 8.250 nan 0.000 0.446 53 E N 1.337 121.533 120.200 -0.006 0.000 2.072 53 E HA -0.200 4.149 4.350 -0.001 0.000 0.191 53 E C 1.540 178.137 176.600 -0.006 0.000 0.985 53 E CA 1.073 57.471 56.400 -0.005 0.000 0.801 53 E CB 0.199 29.896 29.700 -0.005 0.000 0.750 53 E HN 0.284 nan 8.360 nan 0.000 0.452 54 E N 0.286 120.481 120.200 -0.007 0.000 2.153 54 E HA -0.166 4.184 4.350 -0.001 0.000 0.194 54 E C 2.196 178.790 176.600 -0.009 0.000 0.988 54 E CA 0.812 57.207 56.400 -0.009 0.000 0.811 54 E CB 0.046 29.740 29.700 -0.010 0.000 0.746 54 E HN 0.305 nan 8.360 nan 0.000 0.466 55 L N 0.844 122.061 121.223 -0.010 0.000 2.109 55 L HA -0.159 4.180 4.340 -0.001 0.000 0.207 55 L C 2.442 179.309 176.870 -0.004 0.000 1.086 55 L CA 0.948 55.782 54.840 -0.011 0.000 0.760 55 L CB -0.303 41.748 42.059 -0.014 0.000 0.910 55 L HN 0.200 nan 8.230 nan 0.000 0.437 56 D N 0.390 120.788 120.400 -0.002 0.000 2.144 56 D HA -0.192 4.447 4.640 -0.001 0.000 0.199 56 D C 2.060 178.361 176.300 0.002 0.000 0.984 56 D CA 1.357 55.358 54.000 0.002 0.000 0.834 56 D CB 0.433 41.233 40.800 0.000 0.000 0.955 56 D HN 0.310 nan 8.370 nan 0.000 0.465 57 A N 0.983 123.801 122.820 -0.002 0.000 1.855 57 A HA -0.122 4.197 4.320 -0.001 0.000 0.215 57 A C 2.454 180.036 177.584 -0.003 0.000 1.191 57 A CA 1.038 53.073 52.037 -0.003 0.000 0.613 57 A CB -0.799 18.197 19.000 -0.006 0.000 0.829 57 A HN 0.308 nan 8.150 nan 0.000 0.442 58 I N -0.180 120.387 120.570 -0.004 0.000 2.151 58 I HA -0.310 3.859 4.170 -0.001 0.000 0.243 58 I C 2.243 178.364 176.117 0.007 0.000 1.080 58 I CA 1.586 62.884 61.300 -0.003 0.000 1.339 58 I CB -0.401 37.597 38.000 -0.005 0.000 1.039 58 I HN 0.303 nan 8.210 nan 0.000 0.409 59 I N 0.338 120.917 120.570 0.015 0.000 2.335 59 I HA -0.273 3.896 4.170 -0.001 0.000 0.251 59 I C 2.388 178.518 176.117 0.021 0.000 1.129 59 I CA 1.435 62.752 61.300 0.028 0.000 1.402 59 I CB -0.437 37.581 38.000 0.030 0.000 1.069 59 I HN 0.252 nan 8.210 nan 0.000 0.424 60 E N 0.395 120.601 120.200 0.009 0.000 2.208 60 E HA -0.223 4.126 4.350 -0.001 0.000 0.193 60 E C 1.943 178.541 176.600 -0.003 0.000 0.988 60 E CA 0.720 57.122 56.400 0.004 0.000 0.828 60 E CB -0.034 29.666 29.700 -0.000 0.000 0.763 60 E HN 0.509 nan 8.360 nan 0.000 0.478 61 E N 0.050 120.246 120.200 -0.007 0.000 2.160 61 E HA -0.161 4.188 4.350 -0.001 0.000 0.195 61 E C 1.842 178.429 176.600 -0.022 0.000 0.991 61 E CA 1.300 57.689 56.400 -0.018 0.000 0.810 61 E CB 0.334 30.020 29.700 -0.023 0.000 0.742 61 E HN 0.101 nan 8.360 nan 0.000 0.466 62 V N -0.746 119.163 119.914 -0.009 0.000 3.048 62 V HA 0.008 4.127 4.120 -0.001 0.000 0.241 62 V C 0.769 176.863 176.094 0.000 0.000 1.129 62 V CA 0.102 62.396 62.300 -0.011 0.000 1.128 62 V CB -0.149 31.680 31.823 0.009 0.000 0.849 62 V HN 0.038 nan 8.190 nan 0.000 0.475 63 D N 1.945 122.353 120.400 0.014 0.000 2.612 63 D HA -0.068 4.571 4.640 -0.001 0.000 0.260 63 D C 1.296 177.601 176.300 0.010 0.000 1.315 63 D CA 0.487 54.499 54.000 0.020 0.000 1.376 63 D CB -0.119 40.695 40.800 0.023 0.000 1.147 63 D HN 0.507 nan 8.370 nan 0.000 0.521 64 E N 0.648 120.851 120.200 0.005 0.000 2.427 64 E HA -0.101 4.248 4.350 -0.001 0.000 0.196 64 E C 0.830 177.432 176.600 0.004 0.000 1.028 64 E CA 0.509 56.908 56.400 -0.001 0.000 0.864 64 E CB 0.348 30.042 29.700 -0.011 0.000 0.813 64 E HN 0.489 nan 8.360 nan 0.000 0.514 65 D N -1.430 118.978 120.400 0.012 0.000 2.398 65 D HA 0.068 4.707 4.640 -0.001 0.000 0.210 65 D C 1.177 177.486 176.300 0.016 0.000 1.094 65 D CA 0.449 54.458 54.000 0.014 0.000 0.839 65 D CB 0.316 41.127 40.800 0.019 0.000 0.963 65 D HN 0.090 nan 8.370 nan 0.000 0.506 66 G N 0.827 109.637 108.800 0.016 0.000 2.155 66 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.257 66 G HA3 -0.376 3.584 3.960 -0.001 0.000 0.257 66 G C 1.148 176.060 174.900 0.020 0.000 0.983 66 G CA 0.920 46.030 45.100 0.016 0.000 0.676 66 G HN 0.605 nan 8.290 nan 0.000 0.528 67 S N -0.869 114.848 115.700 0.027 0.000 2.481 67 S HA 0.322 4.792 4.470 -0.001 0.000 0.231 67 S C 2.431 177.049 174.600 0.030 0.000 0.996 67 S CA 1.372 59.591 58.200 0.030 0.000 0.942 67 S CB -0.052 63.172 63.200 0.041 0.000 0.768 67 S HN 2.356 nan 8.310 nan 0.000 0.520 68 G N 1.001 109.819 108.800 0.030 0.000 2.176 68 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.253 68 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.253 68 G C 0.227 175.148 174.900 0.035 0.000 0.979 68 G CA 0.560 45.676 45.100 0.027 0.000 0.641 68 G HN 1.296 nan 8.290 nan 0.000 0.530 69 T N -1.780 112.804 114.554 0.049 0.000 2.887 69 T HA 0.760 5.109 4.350 -0.001 0.000 0.292 69 T C -0.330 174.429 174.700 0.099 0.000 1.087 69 T CA -0.903 61.238 62.100 0.068 0.000 1.009 69 T CB 2.428 71.337 68.868 0.069 0.000 1.203 69 T HN 0.615 nan 8.240 nan 0.000 0.518 70 I N 2.803 123.460 120.570 0.145 0.000 2.355 70 I HA 0.362 4.531 4.170 -0.001 0.000 0.288 70 I C -0.330 175.985 176.117 0.330 0.000 0.999 70 I CA -0.855 60.574 61.300 0.214 0.000 1.163 70 I CB 1.174 39.334 38.000 0.268 0.000 1.316 70 I HN 0.791 nan 8.210 nan 0.000 0.454 71 D N 5.002 125.565 120.400 0.272 0.000 2.478 71 D HA 0.105 4.744 4.640 -0.001 0.000 0.263 71 D C 0.896 177.275 176.300 0.132 0.000 1.153 71 D CA -0.584 53.607 54.000 0.318 0.000 1.038 71 D CB 0.707 41.617 40.800 0.182 0.000 1.120 71 D HN 0.303 nan 8.370 nan 0.000 0.564 72 F N 0.346 120.020 119.950 -0.459 0.000 2.065 72 F HA -0.166 4.360 4.527 -0.001 0.000 0.298 72 F C 2.066 177.725 175.800 -0.234 0.000 1.112 72 F CA 1.843 59.372 58.000 -0.785 0.000 1.212 72 F CB -0.338 38.164 39.000 -0.830 0.000 0.975 72 F HN 0.445 nan 8.300 nan 0.000 0.476 73 E N -0.247 119.790 120.200 -0.272 0.000 2.130 73 E HA -0.260 4.090 4.350 -0.001 0.000 0.196 73 E C 2.026 178.499 176.600 -0.211 0.000 0.998 73 E CA 1.771 58.008 56.400 -0.271 0.000 0.806 73 E CB -0.254 29.377 29.700 -0.114 0.000 0.738 73 E HN 0.612 nan 8.360 nan 0.000 0.459 74 E N -0.243 119.904 120.200 -0.088 0.000 2.216 74 E HA -0.127 4.222 4.350 -0.001 0.000 0.192 74 E C 1.732 178.327 176.600 -0.008 0.000 0.988 74 E CA 0.321 56.704 56.400 -0.028 0.000 0.834 74 E CB -0.098 29.632 29.700 0.049 0.000 0.772 74 E HN 0.168 nan 8.360 nan 0.000 0.479 75 F N 1.467 121.334 119.950 -0.137 0.000 2.113 75 F HA -0.119 4.407 4.527 -0.002 0.000 0.297 75 F C 1.787 177.445 175.800 -0.237 0.000 1.103 75 F CA 1.221 59.175 58.000 -0.075 0.000 1.248 75 F CB -0.093 38.958 39.000 0.086 0.000 0.999 75 F HN -0.096 nan 8.300 nan 0.000 0.475 76 L N -0.959 120.011 121.223 -0.423 0.000 2.131 76 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 76 L C 2.348 178.956 176.870 -0.436 0.000 1.092 76 L CA 0.712 55.235 54.840 -0.528 0.000 0.759 76 L CB -0.920 40.870 42.059 -0.449 0.000 0.903 76 L HN -0.014 nan 8.230 nan 0.000 0.435 77 V N -0.265 119.459 119.914 -0.317 0.000 2.295 77 V HA -0.361 3.758 4.120 -0.001 0.000 0.246 77 V C 2.480 178.404 176.094 -0.283 0.000 1.049 77 V CA 2.178 64.329 62.300 -0.248 0.000 1.024 77 V CB -0.359 31.361 31.823 -0.171 0.000 0.648 77 V HN 0.462 nan 8.190 nan 0.000 0.447 78 M N -1.159 118.259 119.600 -0.303 0.000 2.108 78 M HA -0.230 4.249 4.480 -0.001 0.000 0.261 78 M C 2.186 178.240 176.300 -0.411 0.000 1.066 78 M CA 1.966 57.081 55.300 -0.307 0.000 1.107 78 M CB -0.106 32.331 32.600 -0.272 0.000 1.356 78 M HN 0.232 nan 8.290 nan 0.000 0.406 79 M N -0.682 118.533 119.600 -0.642 0.000 2.132 79 M HA -0.109 4.370 4.480 -0.001 0.000 0.263 79 M C 2.127 178.173 176.300 -0.423 0.000 1.065 79 M CA 1.201 56.094 55.300 -0.679 0.000 1.122 79 M CB -1.230 30.602 32.600 -1.281 0.000 1.365 79 M HN 0.196 nan 8.290 nan 0.000 0.411 80 V N 0.004 119.681 119.914 -0.394 0.000 2.490 80 V HA -0.235 3.884 4.120 -0.001 0.000 0.250 80 V C 2.502 178.401 176.094 -0.325 0.000 1.061 80 V CA 1.502 63.599 62.300 -0.338 0.000 1.064 80 V CB -0.719 30.869 31.823 -0.392 0.000 0.670 80 V HN 0.434 nan 8.190 nan 0.000 0.461 81 R N -0.482 119.857 120.500 -0.268 0.000 2.075 81 R HA -0.148 4.192 4.340 -0.001 0.000 0.232 81 R C 2.463 178.673 176.300 -0.149 0.000 1.126 81 R CA 1.502 57.481 56.100 -0.201 0.000 0.963 81 R CB -0.228 29.972 30.300 -0.167 0.000 0.858 81 R HN 0.578 nan 8.270 nan 0.000 0.435 82 Q N -0.177 119.537 119.800 -0.143 0.000 2.119 82 Q HA -0.125 4.214 4.340 -0.001 0.000 0.201 82 Q C 2.087 178.064 176.000 -0.038 0.000 0.972 82 Q CA 1.443 57.197 55.803 -0.081 0.000 0.847 82 Q CB 0.012 28.704 28.738 -0.078 0.000 0.903 82 Q HN 0.322 nan 8.270 nan 0.000 0.433 83 M N 0.244 119.823 119.600 -0.035 0.000 2.086 83 M HA -0.196 4.283 4.480 -0.001 0.000 0.261 83 M C 1.819 178.150 176.300 0.051 0.000 1.067 83 M CA 1.566 56.904 55.300 0.062 0.000 1.116 83 M CB 0.037 32.741 32.600 0.173 0.000 1.348 83 M HN 0.028 nan 8.290 nan 0.000 0.407 84 K N -0.409 119.963 120.400 -0.047 0.000 2.155 84 K HA -0.193 4.127 4.320 -0.001 0.000 0.203 84 K C 1.809 178.400 176.600 -0.015 0.000 1.052 84 K CA 1.332 57.597 56.287 -0.035 0.000 0.948 84 K CB -0.185 32.229 32.500 -0.142 0.000 0.728 84 K HN 0.445 nan 8.250 nan 0.000 0.448 85 E N 1.669 121.851 120.200 -0.030 0.000 2.072 85 E HA -0.228 4.121 4.350 -0.001 0.000 0.191 85 E C 1.479 178.084 176.600 0.008 0.000 0.985 85 E CA 1.599 57.990 56.400 -0.016 0.000 0.801 85 E CB 0.006 29.690 29.700 -0.026 0.000 0.750 85 E HN 0.175 nan 8.360 nan 0.000 0.452 86 D N -0.177 120.234 120.400 0.020 0.000 2.097 86 D HA -0.117 4.522 4.640 -0.001 0.000 0.195 86 D C 1.915 178.240 176.300 0.042 0.000 0.989 86 D CA 1.781 55.801 54.000 0.034 0.000 0.827 86 D CB -0.113 40.716 40.800 0.048 0.000 0.966 86 D HN 0.327 nan 8.370 nan 0.000 0.456 87 A N 0.400 123.252 122.820 0.053 0.000 1.902 87 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 87 A C 2.076 179.687 177.584 0.044 0.000 1.181 87 A CA 1.443 53.515 52.037 0.059 0.000 0.623 87 A CB -0.452 18.599 19.000 0.085 0.000 0.818 87 A HN 0.145 nan 8.150 nan 0.000 0.443 88 K N -1.038 119.383 120.400 0.034 0.000 2.057 88 K HA -0.110 4.209 4.320 -0.001 0.000 0.207 88 K C 2.124 178.740 176.600 0.027 0.000 1.049 88 K CA 1.161 57.463 56.287 0.024 0.000 0.931 88 K CB -0.436 32.071 32.500 0.012 0.000 0.714 88 K HN 0.482 nan 8.250 nan 0.000 0.440 89 G N 1.240 110.057 108.800 0.027 0.000 2.422 89 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.218 89 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.218 89 G C 1.351 176.274 174.900 0.038 0.000 1.140 89 G CA 0.550 45.668 45.100 0.030 0.000 0.775 89 G HN 0.213 nan 8.290 nan 0.000 0.545 90 K N 0.317 120.741 120.400 0.040 0.000 2.167 90 K HA 0.034 4.354 4.320 -0.001 0.000 0.203 90 K C 2.778 179.407 176.600 0.048 0.000 1.052 90 K CA 0.927 57.240 56.287 0.044 0.000 0.956 90 K CB -0.080 32.446 32.500 0.043 0.000 0.735 90 K HN 0.279 nan 8.250 nan 0.000 0.451 91 S N 1.212 116.939 115.700 0.044 0.000 2.368 91 S HA -0.160 4.309 4.470 -0.001 0.000 0.224 91 S C 1.685 176.319 174.600 0.056 0.000 1.029 91 S CA 1.310 59.536 58.200 0.043 0.000 0.988 91 S CB -0.044 63.175 63.200 0.030 0.000 0.838 91 S HN 0.255 nan 8.310 nan 0.000 0.462 92 E N 0.415 120.650 120.200 0.058 0.000 2.106 92 E HA -0.127 4.223 4.350 -0.001 0.000 0.192 92 E C 2.133 178.798 176.600 0.108 0.000 0.984 92 E CA 1.240 57.689 56.400 0.082 0.000 0.806 92 E CB -0.140 29.601 29.700 0.068 0.000 0.750 92 E HN 0.665 nan 8.360 nan 0.000 0.458 93 E N 0.835 121.085 120.200 0.083 0.000 2.153 93 E HA -0.200 4.150 4.350 -0.001 0.000 0.194 93 E C 1.904 178.565 176.600 0.101 0.000 0.988 93 E CA 0.885 57.334 56.400 0.081 0.000 0.811 93 E CB 0.029 29.764 29.700 0.059 0.000 0.746 93 E HN 0.251 nan 8.360 nan 0.000 0.466 94 E N 0.475 120.736 120.200 0.102 0.000 2.072 94 E HA -0.145 4.204 4.350 -0.001 0.000 0.191 94 E C 2.045 178.752 176.600 0.179 0.000 0.985 94 E CA 0.708 57.177 56.400 0.116 0.000 0.801 94 E CB 0.063 29.818 29.700 0.091 0.000 0.750 94 E HN 0.182 nan 8.360 nan 0.000 0.452 95 L N 0.187 121.530 121.223 0.201 0.000 2.056 95 L HA -0.157 4.182 4.340 -0.001 0.000 0.207 95 L C 2.490 179.638 176.870 0.463 0.000 1.078 95 L CA 1.021 56.058 54.840 0.327 0.000 0.749 95 L CB -0.389 41.808 42.059 0.230 0.000 0.901 95 L HN 0.160 nan 8.230 nan 0.000 0.433 96 A N 0.026 123.049 122.820 0.339 0.000 1.877 96 A HA -0.259 4.061 4.320 -0.001 0.000 0.216 96 A C 2.215 179.900 177.584 0.167 0.000 1.186 96 A CA 1.911 54.084 52.037 0.227 0.000 0.620 96 A CB -0.512 18.540 19.000 0.087 0.000 0.822 96 A HN 0.407 nan 8.150 nan 0.000 0.443 97 E N -0.426 119.863 120.200 0.148 0.000 2.204 97 E HA -0.089 4.260 4.350 -0.001 0.000 0.194 97 E C 1.765 178.457 176.600 0.152 0.000 0.989 97 E CA 0.728 57.198 56.400 0.117 0.000 0.824 97 E CB -0.280 29.474 29.700 0.091 0.000 0.756 97 E HN 0.553 nan 8.360 nan 0.000 0.477 98 L N -0.491 120.870 121.223 0.230 0.000 1.994 98 L HA -0.105 4.235 4.340 -0.001 0.000 0.208 98 L C 2.100 179.067 176.870 0.163 0.000 1.071 98 L CA 1.457 56.471 54.840 0.290 0.000 0.745 98 L CB -0.358 41.960 42.059 0.432 0.000 0.892 98 L HN 0.261 nan 8.230 nan 0.000 0.431 99 F N 0.139 119.979 119.950 -0.183 0.000 2.216 99 F HA -0.245 4.281 4.527 -0.001 0.000 0.300 99 F C 2.721 178.403 175.800 -0.196 0.000 1.085 99 F CA 1.540 59.224 58.000 -0.526 0.000 1.326 99 F CB -0.159 38.595 39.000 -0.410 0.000 1.027 99 F HN -0.049 nan 8.300 nan 0.000 0.497 100 R N 0.408 120.930 120.500 0.037 0.000 2.092 100 R HA -0.135 4.204 4.340 -0.001 0.000 0.231 100 R C 2.232 178.510 176.300 -0.036 0.000 1.119 100 R CA 1.852 57.945 56.100 -0.011 0.000 0.970 100 R CB -0.424 29.889 30.300 0.021 0.000 0.864 100 R HN 0.389 nan 8.270 nan 0.000 0.440 101 I N 0.099 120.684 120.570 0.025 0.000 2.226 101 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 101 I C 1.757 177.843 176.117 -0.052 0.000 1.100 101 I CA 1.241 62.541 61.300 -0.000 0.000 1.374 101 I CB -0.231 37.783 38.000 0.025 0.000 1.057 101 I HN 0.097 nan 8.210 nan 0.000 0.413 102 F N 0.608 120.418 119.950 -0.232 0.000 2.134 102 F HA -0.205 4.322 4.527 -0.001 0.000 0.299 102 F C 1.595 177.226 175.800 -0.280 0.000 1.097 102 F CA 1.269 59.116 58.000 -0.256 0.000 1.264 102 F CB -0.437 38.341 39.000 -0.369 0.000 1.001 102 F HN 0.029 nan 8.300 nan 0.000 0.479 103 D N 0.484 120.769 120.400 -0.192 0.000 2.801 103 D HA 0.004 4.643 4.640 -0.001 0.000 0.232 103 D C 1.752 177.990 176.300 -0.103 0.000 1.128 103 D CA -0.103 53.766 54.000 -0.217 0.000 1.003 103 D CB -0.194 40.370 40.800 -0.392 0.000 1.110 103 D HN 0.315 nan 8.370 nan 0.000 0.477 104 R N 1.367 121.825 120.500 -0.071 0.000 2.139 104 R HA -0.224 4.116 4.340 -0.001 0.000 0.243 104 R C 0.885 177.168 176.300 -0.029 0.000 1.145 104 R CA 1.782 57.852 56.100 -0.049 0.000 0.976 104 R CB -0.458 29.813 30.300 -0.049 0.000 0.866 104 R HN 0.168 nan 8.270 nan 0.000 0.449 105 N N 0.663 119.353 118.700 -0.017 0.000 2.322 105 N HA 0.094 4.833 4.740 -0.001 0.000 0.194 105 N C 0.040 175.556 175.510 0.010 0.000 1.126 105 N CA 0.433 53.483 53.050 0.001 0.000 0.845 105 N CB 0.563 39.058 38.487 0.013 0.000 0.976 105 N HN 0.425 nan 8.380 nan 0.000 0.475 106 A N 1.384 124.201 122.820 -0.005 0.000 2.049 106 A HA -0.206 4.113 4.320 -0.001 0.000 0.263 106 A C 0.649 178.256 177.584 0.038 0.000 1.316 106 A CA 1.153 53.191 52.037 0.002 0.000 0.759 106 A CB -1.611 17.385 19.000 -0.007 0.000 1.141 106 A HN 0.701 nan 8.150 nan 0.000 0.325 107 D N -0.477 119.975 120.400 0.086 0.000 2.363 107 D HA 0.363 5.002 4.640 -0.001 0.000 0.214 107 D C 1.200 177.611 176.300 0.185 0.000 1.093 107 D CA 0.725 54.818 54.000 0.155 0.000 0.837 107 D CB -0.475 40.446 40.800 0.202 0.000 0.948 107 D HN 1.707 nan 8.370 nan 0.000 0.507 108 G N -0.297 108.547 108.800 0.073 0.000 2.141 108 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.242 108 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.242 108 G C -0.470 174.316 174.900 -0.190 0.000 0.982 108 G CA 0.186 45.238 45.100 -0.079 0.000 0.662 108 G HN 0.390 nan 8.290 nan 0.000 0.527 109 Y N -1.200 119.206 120.300 0.177 0.000 2.534 109 Y HA 0.669 5.218 4.550 -0.001 0.000 0.345 109 Y C 0.202 176.110 175.900 0.013 0.000 1.031 109 Y CA -1.284 56.921 58.100 0.176 0.000 1.022 109 Y CB 1.431 39.962 38.460 0.118 0.000 1.292 109 Y HN 0.070 nan 8.280 nan 0.000 0.459 110 I N 3.702 124.366 120.570 0.156 0.000 2.312 110 I HA 0.279 4.448 4.170 -0.001 0.000 0.290 110 I C -0.735 175.456 176.117 0.123 0.000 1.008 110 I CA -0.458 60.864 61.300 0.036 0.000 1.226 110 I CB 0.738 38.707 38.000 -0.051 0.000 1.371 110 I HN 0.588 nan 8.210 nan 0.000 0.468 111 D N 5.072 125.531 120.400 0.098 0.000 2.385 111 D HA 0.440 5.079 4.640 -0.001 0.000 0.254 111 D C 1.045 177.398 176.300 0.089 0.000 1.053 111 D CA -0.754 53.297 54.000 0.086 0.000 0.992 111 D CB 1.176 42.008 40.800 0.053 0.000 1.145 111 D HN 0.433 nan 8.370 nan 0.000 0.523 112 A N 0.151 123.012 122.820 0.068 0.000 1.986 112 A HA -0.259 4.060 4.320 -0.001 0.000 0.220 112 A C 1.802 179.418 177.584 0.053 0.000 1.171 112 A CA 1.624 53.697 52.037 0.060 0.000 0.640 112 A CB -0.811 18.208 19.000 0.032 0.000 0.811 112 A HN 0.699 nan 8.150 nan 0.000 0.451 113 E N -0.667 119.557 120.200 0.041 0.000 2.112 113 E HA -0.146 4.203 4.350 -0.001 0.000 0.190 113 E C 1.975 178.597 176.600 0.037 0.000 0.979 113 E CA 1.061 57.478 56.400 0.029 0.000 0.814 113 E CB -0.161 29.549 29.700 0.017 0.000 0.762 113 E HN 0.748 nan 8.360 nan 0.000 0.460 114 E N 0.682 120.912 120.200 0.050 0.000 2.106 114 E HA -0.165 4.185 4.350 -0.001 0.000 0.192 114 E C 2.092 178.747 176.600 0.092 0.000 0.984 114 E CA 0.413 56.839 56.400 0.044 0.000 0.806 114 E CB 0.013 29.741 29.700 0.045 0.000 0.750 114 E HN 0.056 nan 8.360 nan 0.000 0.458 115 L N 1.219 122.553 121.223 0.185 0.000 2.017 115 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 115 L C 2.222 179.283 176.870 0.317 0.000 1.073 115 L CA 2.124 57.175 54.840 0.352 0.000 0.745 115 L CB -0.944 41.307 42.059 0.320 0.000 0.894 115 L HN 0.024 nan 8.230 nan 0.000 0.432 116 A N -0.683 122.224 122.820 0.145 0.000 1.883 116 A HA -0.276 4.043 4.320 -0.001 0.000 0.217 116 A C 2.257 179.897 177.584 0.093 0.000 1.186 116 A CA 1.835 53.918 52.037 0.076 0.000 0.624 116 A CB -0.826 18.177 19.000 0.005 0.000 0.822 116 A HN 0.554 nan 8.150 nan 0.000 0.444 117 E N 0.017 120.239 120.200 0.037 0.000 2.118 117 E HA -0.173 4.176 4.350 -0.001 0.000 0.195 117 E C 1.692 178.257 176.600 -0.059 0.000 0.992 117 E CA 1.338 57.731 56.400 -0.012 0.000 0.804 117 E CB -0.245 29.433 29.700 -0.038 0.000 0.741 117 E HN 0.481 nan 8.360 nan 0.000 0.458 118 I N 0.026 120.512 120.570 -0.140 0.000 2.202 118 I HA -0.197 3.972 4.170 -0.001 0.000 0.242 118 I C 1.955 177.949 176.117 -0.206 0.000 1.091 118 I CA 1.169 62.248 61.300 -0.369 0.000 1.368 118 I CB -1.168 36.199 38.000 -1.054 0.000 1.058 118 I HN 0.134 nan 8.210 nan 0.000 0.410 119 F N 1.005 120.852 119.950 -0.172 0.000 2.171 119 F HA -0.168 4.358 4.527 -0.001 0.000 0.300 119 F C 2.757 178.518 175.800 -0.066 0.000 1.090 119 F CA 1.396 59.346 58.000 -0.083 0.000 1.293 119 F CB -0.786 38.186 39.000 -0.047 0.000 1.013 119 F HN 0.021 nan 8.300 nan 0.000 0.486 120 R N 0.788 121.373 120.500 0.141 0.000 2.097 120 R HA -0.201 4.138 4.340 -0.001 0.000 0.236 120 R C 2.370 178.685 176.300 0.026 0.000 1.135 120 R CA 1.762 57.899 56.100 0.062 0.000 0.934 120 R CB -0.712 29.606 30.300 0.030 0.000 0.846 120 R HN 0.211 nan 8.270 nan 0.000 0.431 121 A N 0.226 123.037 122.820 -0.016 0.000 1.978 121 A HA -0.193 4.126 4.320 -0.001 0.000 0.220 121 A C 2.176 179.738 177.584 -0.036 0.000 1.170 121 A CA 1.975 53.988 52.037 -0.039 0.000 0.636 121 A CB -0.809 18.143 19.000 -0.080 0.000 0.810 121 A HN 0.648 nan 8.150 nan 0.000 0.448 122 S N -1.380 114.295 115.700 -0.042 0.000 2.447 122 S HA 0.265 4.735 4.470 -0.001 0.000 0.233 122 S C 1.453 176.061 174.600 0.013 0.000 1.006 122 S CA 1.460 59.640 58.200 -0.033 0.000 0.957 122 S CB -0.491 62.673 63.200 -0.059 0.000 0.773 122 S HN 2.047 nan 8.310 nan 0.000 0.507 123 G N -0.190 108.632 108.800 0.037 0.000 2.131 123 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.201 123 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.201 123 G C -0.324 174.631 174.900 0.092 0.000 1.000 123 G CA 0.138 45.269 45.100 0.052 0.000 0.680 123 G HN 0.737 nan 8.290 nan 0.000 0.514 124 E N -0.290 119.989 120.200 0.132 0.000 2.212 124 E HA 0.605 4.955 4.350 -0.001 0.000 0.268 124 E C 1.388 178.110 176.600 0.203 0.000 0.902 124 E CA -0.120 56.408 56.400 0.214 0.000 0.779 124 E CB 0.723 30.584 29.700 0.269 0.000 1.172 124 E HN 0.534 nan 8.360 nan 0.000 0.409 125 H N 2.800 121.904 119.070 0.057 0.000 2.497 125 H HA -0.150 4.406 4.556 -0.001 0.000 0.294 125 H C 0.121 175.452 175.328 0.005 0.000 1.056 125 H CA 0.862 56.927 56.048 0.028 0.000 1.124 125 H CB -0.596 29.177 29.762 0.018 0.000 1.407 125 H HN 0.184 nan 8.280 nan 0.000 0.617 126 V N 1.402 120.818 119.914 -0.831 0.000 3.708 126 V HA -0.235 3.884 4.120 -0.001 0.000 0.505 126 V C 0.431 176.373 176.094 -0.253 0.000 0.682 126 V CA 0.825 62.769 62.300 -0.594 0.000 2.034 126 V CB -1.813 29.692 31.823 -0.531 0.000 2.447 126 V HN 1.144 nan 8.190 nan 0.000 0.509 127 T N 0.944 115.388 114.554 -0.183 0.000 2.913 127 T HA 0.408 4.757 4.350 -0.001 0.000 0.287 127 T C 0.876 175.515 174.700 -0.102 0.000 1.008 127 T CA -0.185 61.863 62.100 -0.086 0.000 1.067 127 T CB 1.522 70.370 68.868 -0.033 0.000 0.996 127 T HN 0.601 nan 8.240 nan 0.000 0.513 128 D N 1.186 121.546 120.400 -0.066 0.000 2.190 128 D HA -0.118 4.521 4.640 -0.001 0.000 0.200 128 D C 1.799 178.064 176.300 -0.058 0.000 0.992 128 D CA 1.454 55.418 54.000 -0.059 0.000 0.854 128 D CB -0.035 40.744 40.800 -0.035 0.000 0.936 128 D HN 0.766 nan 8.370 nan 0.000 0.462 129 E N 0.698 120.869 120.200 -0.048 0.000 2.150 129 E HA -0.100 4.249 4.350 -0.001 0.000 0.193 129 E C 1.986 178.553 176.600 -0.056 0.000 0.985 129 E CA 0.640 57.016 56.400 -0.040 0.000 0.814 129 E CB -0.087 29.599 29.700 -0.025 0.000 0.752 129 E HN 0.399 nan 8.360 nan 0.000 0.466 130 E N 0.277 120.425 120.200 -0.087 0.000 2.072 130 E HA -0.139 4.210 4.350 -0.001 0.000 0.191 130 E C 1.919 178.434 176.600 -0.141 0.000 0.985 130 E CA 0.646 56.976 56.400 -0.117 0.000 0.801 130 E CB -0.009 29.583 29.700 -0.180 0.000 0.750 130 E HN 0.184 nan 8.360 nan 0.000 0.452 131 I N 1.375 121.843 120.570 -0.170 0.000 2.208 131 I HA -0.259 3.910 4.170 -0.001 0.000 0.245 131 I C 2.461 178.538 176.117 -0.067 0.000 1.097 131 I CA 1.432 62.640 61.300 -0.154 0.000 1.363 131 I CB -0.935 36.984 38.000 -0.135 0.000 1.051 131 I HN 0.216 nan 8.210 nan 0.000 0.413 132 E N 0.580 120.749 120.200 -0.051 0.000 2.058 132 E HA -0.247 4.102 4.350 -0.001 0.000 0.194 132 E C 2.406 178.998 176.600 -0.014 0.000 0.997 132 E CA 1.884 58.270 56.400 -0.023 0.000 0.801 132 E CB -0.014 29.673 29.700 -0.022 0.000 0.746 132 E HN 0.268 nan 8.360 nan 0.000 0.450 133 S N -0.396 115.290 115.700 -0.023 0.000 2.382 133 S HA -0.156 4.313 4.470 -0.001 0.000 0.228 133 S C 1.907 176.507 174.600 -0.000 0.000 1.027 133 S CA 1.061 59.254 58.200 -0.011 0.000 0.991 133 S CB -0.271 62.919 63.200 -0.016 0.000 0.823 133 S HN 0.325 nan 8.310 nan 0.000 0.469 134 L N 1.270 122.490 121.223 -0.006 0.000 2.027 134 L HA 0.038 4.378 4.340 -0.001 0.000 0.206 134 L C 2.370 179.268 176.870 0.048 0.000 1.074 134 L CA 1.713 56.567 54.840 0.024 0.000 0.745 134 L CB -0.518 41.551 42.059 0.016 0.000 0.898 134 L HN 0.292 nan 8.230 nan 0.000 0.433 135 M N -0.972 118.653 119.600 0.041 0.000 2.159 135 M HA -0.199 4.280 4.480 -0.001 0.000 0.263 135 M C 2.214 178.541 176.300 0.046 0.000 1.063 135 M CA 1.577 56.910 55.300 0.056 0.000 1.110 135 M CB -1.003 31.624 32.600 0.044 0.000 1.374 135 M HN 0.091 nan 8.290 nan 0.000 0.411 136 K N 0.208 120.626 120.400 0.029 0.000 2.228 136 K HA -0.073 4.247 4.320 -0.001 0.000 0.202 136 K C 1.452 178.067 176.600 0.025 0.000 1.051 136 K CA 0.963 57.264 56.287 0.024 0.000 0.960 136 K CB -0.222 32.287 32.500 0.014 0.000 0.743 136 K HN 0.292 nan 8.250 nan 0.000 0.458 137 D N -1.151 119.264 120.400 0.025 0.000 2.234 137 D HA -0.018 4.622 4.640 -0.001 0.000 0.205 137 D C 1.657 177.974 176.300 0.027 0.000 0.962 137 D CA 1.068 55.080 54.000 0.021 0.000 0.855 137 D CB 0.175 40.986 40.800 0.017 0.000 0.951 137 D HN 0.316 nan 8.370 nan 0.000 0.500 138 G N -0.601 108.227 108.800 0.045 0.000 2.603 138 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.214 138 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.214 138 G C 0.569 175.510 174.900 0.068 0.000 1.140 138 G CA -0.082 45.054 45.100 0.061 0.000 0.800 138 G HN 0.071 nan 8.290 nan 0.000 0.533 139 D N 0.815 121.252 120.400 0.061 0.000 2.508 139 D HA 0.170 4.809 4.640 -0.001 0.000 0.224 139 D C 1.417 177.744 176.300 0.045 0.000 1.171 139 D CA -0.104 53.932 54.000 0.061 0.000 1.006 139 D CB 0.433 41.265 40.800 0.053 0.000 1.073 139 D HN 0.188 nan 8.370 nan 0.000 0.513 140 K N 1.459 121.886 120.400 0.045 0.000 2.296 140 K HA -0.075 4.245 4.320 -0.001 0.000 0.200 140 K C 0.989 177.608 176.600 0.031 0.000 1.048 140 K CA 0.493 56.799 56.287 0.032 0.000 0.966 140 K CB 0.151 32.666 32.500 0.025 0.000 0.754 140 K HN 0.278 nan 8.250 nan 0.000 0.466 141 N N 0.598 119.323 118.700 0.041 0.000 2.203 141 N HA -0.042 4.698 4.740 -0.001 0.000 0.207 141 N C -0.402 175.126 175.510 0.031 0.000 1.130 141 N CA -0.149 52.923 53.050 0.036 0.000 0.861 141 N CB -0.219 38.295 38.487 0.046 0.000 1.005 141 N HN -0.075 nan 8.380 nan 0.000 0.507 142 N N 1.415 120.133 118.700 0.031 0.000 2.727 142 N HA -0.163 4.576 4.740 -0.001 0.000 0.249 142 N C -0.695 174.826 175.510 0.018 0.000 1.048 142 N CA 1.316 54.380 53.050 0.024 0.000 0.714 142 N CB -1.091 37.406 38.487 0.017 0.000 0.959 142 N HN 0.722 nan 8.380 nan 0.000 0.544 143 D N -1.858 118.555 120.400 0.021 0.000 2.363 143 D HA 0.260 4.899 4.640 -0.001 0.000 0.214 143 D C 1.490 177.788 176.300 -0.003 0.000 1.093 143 D CA 0.636 54.637 54.000 0.002 0.000 0.837 143 D CB -0.133 40.662 40.800 -0.009 0.000 0.948 143 D HN 0.421 nan 8.370 nan 0.000 0.507 144 G N 1.161 109.971 108.800 0.016 0.000 2.284 144 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.247 144 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.247 144 G C 0.482 175.405 174.900 0.038 0.000 1.012 144 G CA 0.378 45.490 45.100 0.020 0.000 0.618 144 G HN 0.732 nan 8.290 nan 0.000 0.521 145 R N -0.046 120.481 120.500 0.045 0.000 2.797 145 R HA 0.844 5.184 4.340 -0.001 0.000 0.251 145 R C -0.630 175.775 176.300 0.174 0.000 1.107 145 R CA -1.024 55.133 56.100 0.095 0.000 1.084 145 R CB 1.298 31.627 30.300 0.047 0.000 1.205 145 R HN 0.270 nan 8.270 nan 0.000 0.515 146 I N 1.874 122.593 120.570 0.248 0.000 2.418 146 I HA 0.178 4.347 4.170 -0.001 0.000 0.287 146 I C -0.795 175.565 176.117 0.404 0.000 1.008 146 I CA -0.978 60.493 61.300 0.284 0.000 1.104 146 I CB 1.887 40.041 38.000 0.257 0.000 1.264 146 I HN 0.750 nan 8.210 nan 0.000 0.438 147 D N 4.559 125.169 120.400 0.351 0.000 2.432 147 D HA 0.112 4.751 4.640 -0.001 0.000 0.258 147 D C 0.827 177.246 176.300 0.198 0.000 1.146 147 D CA -0.534 53.627 54.000 0.269 0.000 1.015 147 D CB 0.784 41.688 40.800 0.173 0.000 1.107 147 D HN 0.345 nan 8.370 nan 0.000 0.529 148 F N 0.120 119.878 119.950 -0.320 0.000 2.161 148 F HA -0.143 4.383 4.527 -0.001 0.000 0.300 148 F C 1.693 177.402 175.800 -0.151 0.000 1.089 148 F CA 1.527 59.197 58.000 -0.550 0.000 1.282 148 F CB -0.407 38.149 39.000 -0.740 0.000 1.010 148 F HN 0.440 nan 8.300 nan 0.000 0.485 149 D N -0.149 120.186 120.400 -0.109 0.000 2.084 149 D HA -0.174 4.465 4.640 -0.001 0.000 0.194 149 D C 2.156 178.393 176.300 -0.105 0.000 0.990 149 D CA 1.665 55.585 54.000 -0.134 0.000 0.826 149 D CB -0.093 40.681 40.800 -0.044 0.000 0.971 149 D HN 0.402 nan 8.370 nan 0.000 0.453 150 E N -1.045 119.155 120.200 -0.002 0.000 2.106 150 E HA -0.140 4.210 4.350 -0.001 0.000 0.192 150 E C 1.852 178.481 176.600 0.047 0.000 0.984 150 E CA 0.444 56.866 56.400 0.037 0.000 0.806 150 E CB -0.191 29.572 29.700 0.105 0.000 0.750 150 E HN 0.306 nan 8.360 nan 0.000 0.458 151 F N 1.271 121.189 119.950 -0.055 0.000 2.102 151 F HA -0.217 4.309 4.527 -0.001 0.000 0.298 151 F C 2.020 177.728 175.800 -0.154 0.000 1.105 151 F CA 0.989 58.964 58.000 -0.042 0.000 1.239 151 F CB -0.320 38.759 39.000 0.133 0.000 0.991 151 F HN -0.008 nan 8.300 nan 0.000 0.474 152 L N 1.156 122.187 121.223 -0.320 0.000 2.012 152 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 152 L C 2.367 179.048 176.870 -0.316 0.000 1.073 152 L CA 1.900 56.485 54.840 -0.424 0.000 0.748 152 L CB -0.991 40.791 42.059 -0.462 0.000 0.891 152 L HN 0.109 nan 8.230 nan 0.000 0.431 153 K N -1.221 119.046 120.400 -0.220 0.000 2.103 153 K HA -0.233 4.086 4.320 -0.001 0.000 0.207 153 K C 2.092 178.598 176.600 -0.156 0.000 1.048 153 K CA 1.942 58.138 56.287 -0.152 0.000 0.930 153 K CB -0.333 32.110 32.500 -0.096 0.000 0.716 153 K HN 0.388 nan 8.250 nan 0.000 0.444 154 M N 0.101 119.588 119.600 -0.189 0.000 2.175 154 M HA -0.128 4.351 4.480 -0.001 0.000 0.264 154 M C 1.972 178.120 176.300 -0.254 0.000 1.063 154 M CA 1.272 56.463 55.300 -0.183 0.000 1.119 154 M CB 0.135 32.633 32.600 -0.169 0.000 1.377 154 M HN 0.008 nan 8.290 nan 0.000 0.415 155 M N 0.177 119.530 119.600 -0.411 0.000 2.115 155 M HA -0.075 4.404 4.480 -0.001 0.000 0.261 155 M C 1.923 178.087 176.300 -0.226 0.000 1.079 155 M CA 1.809 56.869 55.300 -0.401 0.000 1.143 155 M CB -1.344 30.894 32.600 -0.603 0.000 1.332 155 M HN 0.311 nan 8.290 nan 0.000 0.421 156 E N -0.044 120.033 120.200 -0.205 0.000 2.347 156 E HA 0.155 4.504 4.350 -0.001 0.000 0.196 156 E C 0.976 177.515 176.600 -0.101 0.000 1.008 156 E CA 0.269 56.591 56.400 -0.130 0.000 0.852 156 E CB -0.099 29.529 29.700 -0.121 0.000 0.783 156 E HN 0.607 nan 8.360 nan 0.000 0.505 157 G N 0.000 108.733 108.800 -0.112 0.000 5.446 157 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 157 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 157 G CA 0.000 45.053 45.100 -0.079 0.000 0.502 157 G HN 0.000 nan 8.290 nan 0.000 0.925