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 1ouu_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLTAKDKSVV KAFWGKISGK ADVVGAEALG RMLTAYPQTK TYFSHWADLS DATA SEQUENCE PGSGPVKKHG GIIMGAIGKA VGLMDDLVGG MSALSDLHAF KLRVDPGNFK DATA SEQUENCE ILSHNILVTL AIHFPSDFTP EVHIAVDKFL AAVSAALADK YR 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.610 174.600 0.016 0.000 1.055 1 S CA 0.000 58.205 58.200 0.008 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 L N 3.898 125.137 121.223 0.027 0.000 2.410 2 L HA 0.344 4.684 4.340 -0.000 0.000 0.273 2 L C 1.438 178.320 176.870 0.020 0.000 1.144 2 L CA -0.055 54.806 54.840 0.036 0.000 0.863 2 L CB 0.612 42.709 42.059 0.063 0.000 1.140 2 L HN 0.631 nan 8.230 nan 0.000 0.463 3 T N -0.084 114.479 114.554 0.014 0.000 2.810 3 T HA 0.451 4.801 4.350 -0.000 0.000 0.277 3 T C 1.257 175.959 174.700 0.003 0.000 0.973 3 T CA -0.145 61.959 62.100 0.006 0.000 0.949 3 T CB 1.422 70.291 68.868 0.002 0.000 1.075 3 T HN 0.568 nan 8.240 nan 0.000 0.537 4 A N 0.348 123.168 122.820 -0.000 0.000 1.902 4 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 4 A C 2.375 179.956 177.584 -0.004 0.000 1.181 4 A CA 2.025 54.060 52.037 -0.003 0.000 0.623 4 A CB -1.044 17.954 19.000 -0.003 0.000 0.818 4 A HN 0.963 nan 8.150 nan 0.000 0.443 5 K N -0.526 119.872 120.400 -0.004 0.000 2.057 5 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 5 K C 1.352 177.949 176.600 -0.006 0.000 1.049 5 K CA 1.587 57.871 56.287 -0.005 0.000 0.931 5 K CB -0.218 32.278 32.500 -0.007 0.000 0.714 5 K HN 0.415 nan 8.250 nan 0.000 0.440 6 D N 0.893 121.292 120.400 -0.002 0.000 2.123 6 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 6 D C 1.720 178.013 176.300 -0.012 0.000 0.992 6 D CA 1.334 55.336 54.000 0.003 0.000 0.833 6 D CB 0.029 40.841 40.800 0.021 0.000 0.954 6 D HN 0.280 nan 8.370 nan 0.000 0.455 7 K N 0.487 120.876 120.400 -0.018 0.000 2.057 7 K HA -0.027 4.293 4.320 -0.000 0.000 0.207 7 K C 2.396 178.973 176.600 -0.039 0.000 1.049 7 K CA 0.845 57.107 56.287 -0.041 0.000 0.931 7 K CB -0.022 32.463 32.500 -0.026 0.000 0.714 7 K HN -0.096 nan 8.250 nan 0.000 0.440 8 S N 0.508 116.198 115.700 -0.017 0.000 2.356 8 S HA -0.108 4.362 4.470 -0.000 0.000 0.223 8 S C 2.073 176.678 174.600 0.008 0.000 1.032 8 S CA 1.192 59.389 58.200 -0.005 0.000 1.005 8 S CB -0.152 63.048 63.200 -0.001 0.000 0.867 8 S HN 0.040 nan 8.310 nan 0.000 0.449 9 V N 1.316 121.234 119.914 0.008 0.000 2.427 9 V HA -0.104 4.015 4.120 -0.000 0.000 0.248 9 V C 2.255 178.388 176.094 0.065 0.000 1.051 9 V CA 1.268 63.585 62.300 0.029 0.000 1.048 9 V CB -0.678 31.147 31.823 0.003 0.000 0.666 9 V HN 0.316 nan 8.190 nan 0.000 0.456 10 V N -0.158 119.760 119.914 0.007 0.000 2.307 10 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 10 V C 2.471 178.583 176.094 0.030 0.000 1.045 10 V CA 1.849 64.136 62.300 -0.023 0.000 1.024 10 V CB -0.680 30.964 31.823 -0.299 0.000 0.651 10 V HN 0.521 nan 8.190 nan 0.000 0.449 11 K N 0.448 120.838 120.400 -0.018 0.000 2.063 11 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 11 K C 2.267 178.932 176.600 0.109 0.000 1.048 11 K CA 1.641 57.952 56.287 0.040 0.000 0.928 11 K CB -0.423 32.078 32.500 0.001 0.000 0.713 11 K HN 0.487 nan 8.250 nan 0.000 0.442 12 A N 1.134 124.007 122.820 0.088 0.000 1.872 12 A HA -0.136 4.184 4.320 -0.000 0.000 0.214 12 A C 1.977 179.618 177.584 0.094 0.000 1.187 12 A CA 0.914 52.997 52.037 0.077 0.000 0.614 12 A CB -0.606 18.435 19.000 0.068 0.000 0.826 12 A HN 0.300 nan 8.150 nan 0.000 0.442 13 F N -0.479 119.469 119.950 -0.004 0.000 2.171 13 F HA -0.157 4.370 4.527 -0.000 0.000 0.300 13 F C 2.137 177.885 175.800 -0.086 0.000 1.090 13 F CA 1.159 59.134 58.000 -0.042 0.000 1.293 13 F CB -0.437 38.568 39.000 0.008 0.000 1.013 13 F HN 0.568 nan 8.300 nan 0.000 0.486 14 W N 1.294 122.472 121.300 -0.203 0.000 2.342 14 W HA -0.154 4.506 4.660 -0.000 0.000 0.297 14 W C 2.132 178.477 176.519 -0.289 0.000 1.213 14 W CA 1.630 58.801 57.345 -0.289 0.000 1.251 14 W CB -0.882 28.466 29.460 -0.187 0.000 1.136 14 W HN 0.157 nan 8.180 nan 0.000 0.526 15 G N 1.252 109.891 108.800 -0.268 0.000 2.418 15 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.217 15 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.217 15 G C 1.492 176.173 174.900 -0.366 0.000 1.158 15 G CA 1.410 46.346 45.100 -0.274 0.000 0.771 15 G HN 0.433 nan 8.290 nan 0.000 0.545 16 K N 0.649 120.811 120.400 -0.396 0.000 2.155 16 K HA 0.129 4.449 4.320 -0.000 0.000 0.203 16 K C 2.385 178.629 176.600 -0.594 0.000 1.052 16 K CA 1.302 57.355 56.287 -0.390 0.000 0.948 16 K CB -0.431 31.895 32.500 -0.291 0.000 0.728 16 K HN 0.543 nan 8.250 nan 0.000 0.448 17 I N -1.373 118.609 120.570 -0.979 0.000 2.876 17 I HA -0.009 4.161 4.170 -0.000 0.000 0.264 17 I C 1.622 177.254 176.117 -0.809 0.000 1.204 17 I CA 0.404 61.078 61.300 -1.043 0.000 1.485 17 I CB -0.077 37.085 38.000 -1.396 0.000 1.103 17 I HN -0.036 nan 8.210 nan 0.000 0.446 18 S N 2.105 117.219 115.700 -0.977 0.000 2.412 18 S HA -0.294 4.176 4.470 -0.000 0.000 0.246 18 S C 2.069 176.423 174.600 -0.409 0.000 1.073 18 S CA 2.432 60.152 58.200 -0.799 0.000 1.186 18 S CB -1.387 61.481 63.200 -0.553 0.000 1.084 18 S HN 0.780 nan 8.310 nan 0.000 0.434 19 G N 1.631 110.264 108.800 -0.278 0.000 2.505 19 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.220 19 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.220 19 G C 1.112 175.940 174.900 -0.119 0.000 1.145 19 G CA 1.024 46.031 45.100 -0.155 0.000 0.761 19 G HN 0.518 nan 8.290 nan 0.000 0.571 20 K N 0.911 121.244 120.400 -0.112 0.000 2.458 20 K HA 0.374 4.694 4.320 -0.000 0.000 0.194 20 K C 2.520 179.047 176.600 -0.122 0.000 1.024 20 K CA 0.423 56.664 56.287 -0.077 0.000 1.108 20 K CB 0.245 32.740 32.500 -0.008 0.000 0.846 20 K HN 0.264 nan 8.250 nan 0.000 0.518 21 A N 2.309 125.030 122.820 -0.165 0.000 1.971 21 A HA -0.269 4.051 4.320 -0.000 0.000 0.222 21 A C 1.577 179.123 177.584 -0.064 0.000 1.182 21 A CA 2.099 54.061 52.037 -0.125 0.000 0.649 21 A CB -0.340 18.594 19.000 -0.110 0.000 0.818 21 A HN 0.208 nan 8.150 nan 0.000 0.458 22 D N -0.553 119.812 120.400 -0.057 0.000 2.097 22 D HA -0.096 4.543 4.640 -0.000 0.000 0.195 22 D C 2.076 178.339 176.300 -0.062 0.000 0.989 22 D CA 1.459 55.432 54.000 -0.046 0.000 0.827 22 D CB -0.471 40.306 40.800 -0.039 0.000 0.966 22 D HN 0.243 nan 8.370 nan 0.000 0.456 23 V N 0.590 120.454 119.914 -0.083 0.000 2.295 23 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 23 V C 2.644 178.637 176.094 -0.167 0.000 1.049 23 V CA 1.146 63.383 62.300 -0.105 0.000 1.024 23 V CB -0.573 31.181 31.823 -0.116 0.000 0.648 23 V HN 0.060 nan 8.190 nan 0.000 0.447 24 V N 1.121 120.905 119.914 -0.217 0.000 2.255 24 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 24 V C 2.668 178.711 176.094 -0.086 0.000 1.051 24 V CA 2.316 64.495 62.300 -0.201 0.000 1.018 24 V CB -1.752 29.990 31.823 -0.135 0.000 0.641 24 V HN 0.582 nan 8.190 nan 0.000 0.445 25 G N -0.151 108.620 108.800 -0.047 0.000 2.545 25 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.217 25 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.217 25 G C 1.802 176.687 174.900 -0.025 0.000 1.218 25 G CA 1.500 46.587 45.100 -0.022 0.000 0.787 25 G HN 0.658 nan 8.290 nan 0.000 0.571 26 A N 0.670 123.469 122.820 -0.036 0.000 1.917 26 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 26 A C 2.226 179.800 177.584 -0.017 0.000 1.182 26 A CA 2.266 54.284 52.037 -0.031 0.000 0.633 26 A CB -0.548 18.429 19.000 -0.038 0.000 0.819 26 A HN 0.565 nan 8.150 nan 0.000 0.448 27 E N -0.345 119.844 120.200 -0.018 0.000 2.107 27 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 27 E C 2.063 178.669 176.600 0.010 0.000 0.982 27 E CA 0.917 57.319 56.400 0.003 0.000 0.809 27 E CB -0.268 29.444 29.700 0.020 0.000 0.756 27 E HN 0.517 nan 8.360 nan 0.000 0.459 28 A N 1.084 123.904 122.820 -0.000 0.000 1.898 28 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 28 A C 2.122 179.724 177.584 0.029 0.000 1.181 28 A CA 1.232 53.274 52.037 0.010 0.000 0.620 28 A CB -0.614 18.388 19.000 0.003 0.000 0.819 28 A HN 0.393 nan 8.150 nan 0.000 0.442 29 L N 0.079 121.318 121.223 0.025 0.000 2.005 29 L HA 0.033 4.372 4.340 -0.000 0.000 0.207 29 L C 2.445 179.331 176.870 0.027 0.000 1.072 29 L CA 2.398 57.255 54.840 0.029 0.000 0.744 29 L CB -1.184 40.894 42.059 0.031 0.000 0.895 29 L HN 0.295 nan 8.230 nan 0.000 0.433 30 G N -0.706 108.109 108.800 0.024 0.000 2.469 30 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.220 30 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.220 30 G C 1.762 176.693 174.900 0.052 0.000 1.136 30 G CA 0.990 46.108 45.100 0.030 0.000 0.759 30 G HN 0.421 nan 8.290 nan 0.000 0.562 31 R N -0.790 119.748 120.500 0.063 0.000 2.090 31 R HA 0.156 4.495 4.340 -0.000 0.000 0.228 31 R C 2.555 178.956 176.300 0.168 0.000 1.110 31 R CA 1.122 57.279 56.100 0.094 0.000 0.973 31 R CB -0.355 29.996 30.300 0.085 0.000 0.869 31 R HN 0.445 nan 8.270 nan 0.000 0.440 32 M N 0.947 120.644 119.600 0.161 0.000 2.067 32 M HA -0.176 4.304 4.480 -0.000 0.000 0.260 32 M C 1.903 178.349 176.300 0.243 0.000 1.069 32 M CA 1.775 57.212 55.300 0.228 0.000 1.117 32 M CB -0.036 32.637 32.600 0.122 0.000 1.334 32 M HN 0.109 nan 8.290 nan 0.000 0.407 33 L N -0.618 120.691 121.223 0.142 0.000 2.083 33 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 33 L C 2.294 179.232 176.870 0.113 0.000 1.083 33 L CA 1.573 56.488 54.840 0.124 0.000 0.752 33 L CB -1.147 40.950 42.059 0.064 0.000 0.899 33 L HN 0.382 nan 8.230 nan 0.000 0.433 34 T N -0.380 114.231 114.554 0.095 0.000 2.851 34 T HA -0.013 4.337 4.350 -0.000 0.000 0.262 34 T C 1.806 176.527 174.700 0.034 0.000 1.043 34 T CA 1.266 63.402 62.100 0.060 0.000 1.140 34 T CB -0.038 68.857 68.868 0.046 0.000 0.872 34 T HN 0.413 nan 8.240 nan 0.000 0.446 35 A N -0.260 122.582 122.820 0.037 0.000 2.220 35 A HA 0.329 4.649 4.320 -0.000 0.000 0.211 35 A C 0.041 177.399 177.584 -0.377 0.000 1.176 35 A CA 0.014 51.963 52.037 -0.147 0.000 0.834 35 A CB 0.012 18.906 19.000 -0.178 0.000 0.868 35 A HN 0.542 nan 8.150 nan 0.000 0.488 36 Y N -0.139 120.202 120.300 0.067 0.000 2.662 36 Y HA 0.301 4.851 4.550 -0.000 0.000 0.358 36 Y C -1.952 173.995 175.900 0.077 0.000 1.041 36 Y CA -2.114 56.029 58.100 0.071 0.000 1.184 36 Y CB 1.256 39.766 38.460 0.082 0.000 1.114 36 Y HN 0.170 nan 8.280 nan 0.000 0.650 37 P HA -0.174 nan 4.420 nan 0.000 0.234 37 P C 0.881 178.253 177.300 0.120 0.000 1.167 37 P CA 1.034 64.203 63.100 0.114 0.000 0.763 37 P CB 0.318 32.054 31.700 0.059 0.000 0.835 38 Q N 0.527 120.410 119.800 0.139 0.000 2.297 38 Q HA -0.078 4.262 4.340 -0.000 0.000 0.204 38 Q C 1.611 177.717 176.000 0.176 0.000 0.962 38 Q CA 1.815 57.692 55.803 0.123 0.000 0.879 38 Q CB -1.319 27.493 28.738 0.123 0.000 0.947 38 Q HN 0.201 nan 8.270 nan 0.000 0.462 39 T N -1.879 112.821 114.554 0.243 0.000 3.055 39 T HA 0.093 4.443 4.350 -0.000 0.000 0.265 39 T C 1.456 176.399 174.700 0.405 0.000 1.111 39 T CA 0.559 62.878 62.100 0.365 0.000 1.118 39 T CB 0.023 69.078 68.868 0.311 0.000 0.909 39 T HN 0.275 nan 8.240 nan 0.000 0.501 40 K N 1.481 122.030 120.400 0.247 0.000 2.209 40 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 40 K C 2.617 179.282 176.600 0.110 0.000 1.048 40 K CA 1.662 58.074 56.287 0.207 0.000 0.940 40 K CB -0.473 32.101 32.500 0.123 0.000 0.729 40 K HN 0.669 nan 8.250 nan 0.000 0.451 41 T N -1.529 113.003 114.554 -0.038 0.000 2.881 41 T HA -0.179 4.170 4.350 -0.000 0.000 0.270 41 T C 1.600 176.081 174.700 -0.366 0.000 1.068 41 T CA 1.021 62.982 62.100 -0.231 0.000 1.131 41 T CB -0.398 68.229 68.868 -0.401 0.000 0.871 41 T HN 0.198 nan 8.240 nan 0.000 0.479 42 Y N 0.060 120.246 120.300 -0.190 0.000 2.561 42 Y HA 0.350 4.900 4.550 -0.000 0.000 0.291 42 Y C 0.920 176.385 175.900 -0.725 0.000 1.141 42 Y CA -0.288 57.520 58.100 -0.486 0.000 1.303 42 Y CB -0.137 37.886 38.460 -0.727 0.000 1.015 42 Y HN 0.251 nan 8.280 nan 0.000 0.547 43 F N -1.760 118.060 119.950 -0.217 0.000 2.805 43 F HA 0.214 4.741 4.527 -0.000 0.000 0.317 43 F C 1.449 176.900 175.800 -0.581 0.000 1.146 43 F CA -0.423 57.140 58.000 -0.728 0.000 1.265 43 F CB -0.021 38.463 39.000 -0.860 0.000 0.992 43 F HN -0.183 nan 8.300 nan 0.000 0.511 44 S N -0.885 114.752 115.700 -0.105 0.000 2.474 44 S HA -0.171 4.299 4.470 -0.000 0.000 0.235 44 S C 1.716 176.333 174.600 0.028 0.000 0.997 44 S CA 1.036 59.228 58.200 -0.014 0.000 0.949 44 S CB -0.664 62.539 63.200 0.004 0.000 0.766 44 S HN 0.570 nan 8.310 nan 0.000 0.517 45 H N -1.539 117.496 119.070 -0.057 0.000 2.533 45 H HA 0.164 4.719 4.556 -0.000 0.000 0.271 45 H C -0.361 175.101 175.328 0.223 0.000 1.000 45 H CA -0.398 55.673 56.048 0.038 0.000 1.149 45 H CB -0.369 29.390 29.762 -0.005 0.000 1.375 45 H HN 0.327 nan 8.280 nan 0.000 0.582 46 W N 0.750 121.898 121.300 -0.254 0.000 2.448 46 W HA 0.573 5.233 4.660 -0.000 0.000 0.339 46 W C 1.165 177.653 176.519 -0.053 0.000 1.124 46 W CA -0.695 56.553 57.345 -0.161 0.000 1.262 46 W CB 1.309 30.671 29.460 -0.163 0.000 1.251 46 W HN 0.126 nan 8.180 nan 0.000 0.597 47 A N 0.847 123.777 122.820 0.184 0.000 1.929 47 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 47 A C 0.345 177.982 177.584 0.087 0.000 1.176 47 A CA 1.497 53.592 52.037 0.097 0.000 0.628 47 A CB -0.244 18.782 19.000 0.043 0.000 0.816 47 A HN 0.464 nan 8.150 nan 0.000 0.444 48 D N -1.567 118.884 120.400 0.084 0.000 2.879 48 D HA 0.552 5.191 4.640 -0.000 0.000 0.236 48 D C -0.386 175.986 176.300 0.120 0.000 1.171 48 D CA -0.371 53.671 54.000 0.070 0.000 0.868 48 D CB 1.615 42.423 40.800 0.013 0.000 1.598 48 D HN 0.062 nan 8.370 nan 0.000 0.497 49 L N 1.708 123.004 121.223 0.121 0.000 3.122 49 L HA 0.178 4.517 4.340 -0.000 0.000 0.274 49 L C 0.819 177.739 176.870 0.083 0.000 1.222 49 L CA -0.323 54.611 54.840 0.156 0.000 1.028 49 L CB 0.502 42.666 42.059 0.175 0.000 1.386 49 L HN 0.233 nan 8.230 nan 0.000 0.578 50 S N 0.390 116.121 115.700 0.052 0.000 2.565 50 S HA 0.412 4.882 4.470 -0.000 0.000 0.276 50 S C -2.444 172.166 174.600 0.016 0.000 1.326 50 S CA -1.197 57.022 58.200 0.031 0.000 1.045 50 S CB 0.606 63.818 63.200 0.021 0.000 0.918 50 S HN -0.097 nan 8.310 nan 0.000 0.505 51 P HA 0.192 nan 4.420 nan 0.000 0.262 51 P C 1.062 178.359 177.300 -0.004 0.000 1.182 51 P CA 1.373 64.478 63.100 0.008 0.000 0.761 51 P CB -0.046 31.663 31.700 0.014 0.000 0.795 52 G N 1.846 110.637 108.800 -0.015 0.000 2.159 52 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.256 52 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.256 52 G C 0.363 175.240 174.900 -0.038 0.000 0.977 52 G CA 0.290 45.375 45.100 -0.024 0.000 0.652 52 G HN 0.835 nan 8.290 nan 0.000 0.531 53 S N -0.315 115.357 115.700 -0.046 0.000 2.593 53 S HA 0.574 5.044 4.470 -0.000 0.000 0.269 53 S C 1.875 176.410 174.600 -0.110 0.000 1.334 53 S CA 0.586 58.747 58.200 -0.065 0.000 1.015 53 S CB 1.463 64.630 63.200 -0.054 0.000 0.912 53 S HN 1.486 nan 8.310 nan 0.000 0.541 54 G N 1.638 110.368 108.800 -0.117 0.000 2.476 54 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.218 54 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.218 54 G C -0.810 173.953 174.900 -0.228 0.000 1.164 54 G CA 0.925 45.942 45.100 -0.138 0.000 0.768 54 G HN 0.701 nan 8.290 nan 0.000 0.560 55 P HA 0.043 nan 4.420 nan 0.000 0.220 55 P C 2.062 178.885 177.300 -0.796 0.000 1.152 55 P CA 0.504 63.176 63.100 -0.713 0.000 0.812 55 P CB -0.061 31.006 31.700 -1.054 0.000 0.792 56 V N 0.993 120.627 119.914 -0.468 0.000 2.270 56 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 56 V C 2.563 178.560 176.094 -0.162 0.000 1.043 56 V CA 1.726 63.872 62.300 -0.256 0.000 1.014 56 V CB -1.025 30.741 31.823 -0.094 0.000 0.645 56 V HN 0.078 nan 8.190 nan 0.000 0.447 57 K N 0.403 120.720 120.400 -0.138 0.000 2.015 57 K HA -0.306 4.014 4.320 -0.000 0.000 0.220 57 K C 2.322 178.869 176.600 -0.089 0.000 1.055 57 K CA 2.213 58.443 56.287 -0.094 0.000 0.951 57 K CB -0.478 31.969 32.500 -0.087 0.000 0.725 57 K HN 0.357 nan 8.250 nan 0.000 0.449 58 K N 0.773 121.105 120.400 -0.112 0.000 2.063 58 K HA -0.244 4.076 4.320 -0.000 0.000 0.208 58 K C 2.034 178.624 176.600 -0.017 0.000 1.048 58 K CA 1.955 58.199 56.287 -0.071 0.000 0.928 58 K CB -0.320 32.129 32.500 -0.085 0.000 0.713 58 K HN 0.239 nan 8.250 nan 0.000 0.442 59 H N -0.154 118.839 119.070 -0.129 0.000 2.428 59 H HA 0.065 4.621 4.556 -0.000 0.000 0.296 59 H C 1.899 177.270 175.328 0.071 0.000 1.062 59 H CA 1.799 57.871 56.048 0.039 0.000 1.350 59 H CB -0.421 29.453 29.762 0.188 0.000 1.403 59 H HN 0.394 nan 8.280 nan 0.000 0.533 60 G N -0.487 108.271 108.800 -0.071 0.000 2.440 60 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 60 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 60 G C 1.977 176.828 174.900 -0.082 0.000 1.154 60 G CA 0.722 45.773 45.100 -0.081 0.000 0.767 60 G HN 0.566 nan 8.290 nan 0.000 0.552 61 G N 0.776 109.540 108.800 -0.060 0.000 2.432 61 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.219 61 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.219 61 G C 1.758 176.641 174.900 -0.029 0.000 1.135 61 G CA 0.740 45.821 45.100 -0.031 0.000 0.767 61 G HN 0.458 nan 8.290 nan 0.000 0.550 62 I N 0.473 121.000 120.570 -0.071 0.000 2.142 62 I HA -0.159 4.011 4.170 -0.000 0.000 0.240 62 I C 2.663 178.743 176.117 -0.062 0.000 1.078 62 I CA 0.925 62.194 61.300 -0.053 0.000 1.343 62 I CB -0.204 37.783 38.000 -0.021 0.000 1.046 62 I HN 0.139 nan 8.210 nan 0.000 0.405 63 I N -0.189 120.285 120.570 -0.161 0.000 2.163 63 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 63 I C 2.534 178.657 176.117 0.010 0.000 1.085 63 I CA 1.281 62.541 61.300 -0.066 0.000 1.347 63 I CB -0.300 37.660 38.000 -0.066 0.000 1.044 63 I HN 0.258 nan 8.210 nan 0.000 0.408 64 M N 0.281 119.898 119.600 0.029 0.000 2.175 64 M HA -0.061 4.419 4.480 -0.000 0.000 0.264 64 M C 2.417 178.805 176.300 0.146 0.000 1.063 64 M CA 1.663 57.034 55.300 0.118 0.000 1.119 64 M CB -1.829 30.838 32.600 0.112 0.000 1.377 64 M HN 0.322 nan 8.290 nan 0.000 0.415 65 G N -0.204 108.650 108.800 0.091 0.000 2.422 65 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.218 65 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.218 65 G C 1.645 176.582 174.900 0.062 0.000 1.146 65 G CA 1.144 46.301 45.100 0.095 0.000 0.769 65 G HN 0.539 nan 8.290 nan 0.000 0.547 66 A N 0.673 123.516 122.820 0.038 0.000 1.933 66 A HA 0.072 4.392 4.320 -0.000 0.000 0.218 66 A C 2.380 179.945 177.584 -0.032 0.000 1.175 66 A CA 1.182 53.225 52.037 0.011 0.000 0.628 66 A CB -0.304 18.709 19.000 0.021 0.000 0.814 66 A HN 0.391 nan 8.150 nan 0.000 0.444 67 I N -0.405 120.146 120.570 -0.031 0.000 2.252 67 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 67 I C 2.718 178.687 176.117 -0.245 0.000 1.102 67 I CA 1.012 62.257 61.300 -0.091 0.000 1.385 67 I CB -0.681 37.307 38.000 -0.021 0.000 1.064 67 I HN 0.391 nan 8.210 nan 0.000 0.414 68 G N 1.029 109.706 108.800 -0.206 0.000 2.459 68 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.217 68 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.217 68 G C 1.684 176.460 174.900 -0.206 0.000 1.183 68 G CA 1.076 46.012 45.100 -0.274 0.000 0.776 68 G HN 0.322 nan 8.290 nan 0.000 0.552 69 K N 0.680 121.036 120.400 -0.074 0.000 2.209 69 K HA 0.139 4.459 4.320 -0.000 0.000 0.204 69 K C 2.615 179.175 176.600 -0.067 0.000 1.048 69 K CA 1.154 57.411 56.287 -0.050 0.000 0.940 69 K CB -0.262 32.231 32.500 -0.011 0.000 0.729 69 K HN 0.228 nan 8.250 nan 0.000 0.451 70 A N 0.419 123.196 122.820 -0.072 0.000 2.015 70 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 70 A C 2.119 179.730 177.584 0.046 0.000 1.163 70 A CA 1.122 53.150 52.037 -0.015 0.000 0.646 70 A CB -0.421 18.558 19.000 -0.035 0.000 0.806 70 A HN 0.154 nan 8.150 nan 0.000 0.448 71 V N -0.157 119.699 119.914 -0.097 0.000 2.324 71 V HA -0.236 3.884 4.120 -0.000 0.000 0.250 71 V C 2.589 178.581 176.094 -0.170 0.000 1.060 71 V CA 2.154 64.273 62.300 -0.301 0.000 1.042 71 V CB -1.017 30.377 31.823 -0.716 0.000 0.650 71 V HN 0.625 nan 8.190 nan 0.000 0.450 72 G N -1.410 107.322 108.800 -0.113 0.000 2.880 72 G HA2 0.063 4.023 3.960 -0.000 0.000 0.209 72 G HA3 0.063 4.023 3.960 -0.000 0.000 0.209 72 G C 1.078 175.960 174.900 -0.031 0.000 1.157 72 G CA -0.018 45.046 45.100 -0.060 0.000 0.779 72 G HN 0.517 nan 8.290 nan 0.000 0.539 73 L N 0.050 121.260 121.223 -0.020 0.000 2.910 73 L HA 0.330 4.670 4.340 -0.000 0.000 0.252 73 L C 2.203 179.079 176.870 0.010 0.000 1.195 73 L CA -0.211 54.625 54.840 -0.007 0.000 1.003 73 L CB 0.092 42.145 42.059 -0.011 0.000 1.328 73 L HN 0.131 nan 8.230 nan 0.000 0.540 74 M N 0.007 119.621 119.600 0.023 0.000 2.337 74 M HA -0.223 4.257 4.480 -0.000 0.000 0.261 74 M C 1.172 177.488 176.300 0.028 0.000 1.067 74 M CA 1.605 56.935 55.300 0.051 0.000 1.074 74 M CB -0.228 32.389 32.600 0.028 0.000 1.395 74 M HN 0.331 nan 8.290 nan 0.000 0.431 75 D N -0.387 120.018 120.400 0.009 0.000 2.277 75 D HA -0.059 4.581 4.640 -0.000 0.000 0.208 75 D C 0.226 176.527 176.300 0.001 0.000 0.962 75 D CA 1.079 55.082 54.000 0.005 0.000 0.865 75 D CB 0.035 40.835 40.800 0.000 0.000 0.939 75 D HN 0.272 nan 8.370 nan 0.000 0.510 76 D N -0.106 120.293 120.400 -0.002 0.000 2.472 76 D HA 0.148 4.788 4.640 -0.000 0.000 0.248 76 D C 0.794 177.084 176.300 -0.017 0.000 1.271 76 D CA -0.224 53.771 54.000 -0.008 0.000 0.888 76 D CB 0.279 41.075 40.800 -0.007 0.000 1.337 76 D HN -0.124 nan 8.370 nan 0.000 0.526 77 L N 1.443 122.650 121.223 -0.026 0.000 2.131 77 L HA -0.034 4.306 4.340 -0.000 0.000 0.206 77 L C 2.531 179.364 176.870 -0.061 0.000 1.087 77 L CA 0.836 55.646 54.840 -0.050 0.000 0.767 77 L CB -0.116 41.900 42.059 -0.071 0.000 0.917 77 L HN 0.393 nan 8.230 nan 0.000 0.441 78 V N -1.413 118.471 119.914 -0.050 0.000 2.358 78 V HA -0.085 4.034 4.120 -0.000 0.000 0.246 78 V C 2.244 178.321 176.094 -0.029 0.000 1.047 78 V CA 2.001 64.273 62.300 -0.047 0.000 1.035 78 V CB -1.253 30.549 31.823 -0.036 0.000 0.658 78 V HN 0.362 nan 8.190 nan 0.000 0.452 79 G N 0.422 109.210 108.800 -0.019 0.000 2.459 79 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.217 79 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.217 79 G C 1.635 176.528 174.900 -0.011 0.000 1.183 79 G CA 0.945 46.040 45.100 -0.009 0.000 0.776 79 G HN 0.864 nan 8.290 nan 0.000 0.552 80 G N 0.310 109.099 108.800 -0.018 0.000 2.432 80 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.219 80 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.219 80 G C 1.506 176.392 174.900 -0.024 0.000 1.135 80 G CA 0.916 46.005 45.100 -0.019 0.000 0.767 80 G HN 0.386 nan 8.290 nan 0.000 0.550 81 M N 0.973 120.549 119.600 -0.040 0.000 2.419 81 M HA 0.287 4.766 4.480 -0.000 0.000 0.252 81 M C 2.049 178.333 176.300 -0.028 0.000 1.143 81 M CA -0.043 55.228 55.300 -0.050 0.000 0.985 81 M CB 0.264 32.800 32.600 -0.106 0.000 1.489 81 M HN 0.060 nan 8.290 nan 0.000 0.484 82 S N 2.069 117.765 115.700 -0.006 0.000 2.359 82 S HA -0.171 4.299 4.470 -0.000 0.000 0.223 82 S C 2.106 176.729 174.600 0.039 0.000 1.039 82 S CA 2.033 60.242 58.200 0.016 0.000 1.042 82 S CB -0.060 63.154 63.200 0.024 0.000 0.915 82 S HN 0.642 nan 8.310 nan 0.000 0.439 83 A N 0.832 123.677 122.820 0.042 0.000 1.940 83 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 83 A C 2.109 179.743 177.584 0.082 0.000 1.176 83 A CA 1.181 53.255 52.037 0.061 0.000 0.631 83 A CB -0.643 18.388 19.000 0.053 0.000 0.814 83 A HN 0.490 nan 8.150 nan 0.000 0.446 84 L N -0.748 120.523 121.223 0.079 0.000 2.217 84 L HA -0.103 4.237 4.340 -0.000 0.000 0.211 84 L C 2.848 179.824 176.870 0.177 0.000 1.107 84 L CA 1.294 56.226 54.840 0.154 0.000 0.783 84 L CB -0.221 41.897 42.059 0.099 0.000 0.919 84 L HN 0.538 nan 8.230 nan 0.000 0.442 85 S N -0.314 115.419 115.700 0.054 0.000 2.383 85 S HA -0.188 4.282 4.470 -0.000 0.000 0.227 85 S C 1.527 176.103 174.600 -0.041 0.000 1.026 85 S CA 1.436 59.654 58.200 0.030 0.000 0.981 85 S CB -0.058 63.145 63.200 0.006 0.000 0.818 85 S HN 0.401 nan 8.310 nan 0.000 0.472 86 D N 1.054 121.454 120.400 -0.001 0.000 2.117 86 D HA -0.047 4.593 4.640 -0.000 0.000 0.198 86 D C 1.896 178.187 176.300 -0.015 0.000 0.982 86 D CA 0.834 54.841 54.000 0.011 0.000 0.828 86 D CB -0.530 40.400 40.800 0.216 0.000 0.967 86 D HN 0.375 nan 8.370 nan 0.000 0.464 87 L N 0.370 121.627 121.223 0.057 0.000 2.017 87 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 87 L C 1.852 178.675 176.870 -0.078 0.000 1.073 87 L CA 2.004 56.850 54.840 0.010 0.000 0.745 87 L CB -0.592 41.474 42.059 0.012 0.000 0.894 87 L HN 0.054 nan 8.230 nan 0.000 0.432 88 H N -0.836 118.201 119.070 -0.055 0.000 2.403 88 H HA 0.194 4.750 4.556 -0.000 0.000 0.298 88 H C 2.126 177.316 175.328 -0.230 0.000 1.059 88 H CA 1.171 57.205 56.048 -0.024 0.000 1.363 88 H CB -0.360 29.510 29.762 0.180 0.000 1.410 88 H HN 0.483 nan 8.280 nan 0.000 0.528 89 A N 0.370 122.882 122.820 -0.514 0.000 1.855 89 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 89 A C 1.545 178.564 177.584 -0.941 0.000 1.191 89 A CA 1.562 52.764 52.037 -1.393 0.000 0.613 89 A CB -0.529 17.222 19.000 -2.081 0.000 0.829 89 A HN 0.280 nan 8.150 nan 0.000 0.442 90 F N -0.748 119.068 119.950 -0.224 0.000 2.315 90 F HA 0.230 4.756 4.527 -0.000 0.000 0.284 90 F C 2.132 177.870 175.800 -0.102 0.000 1.049 90 F CA 1.011 58.925 58.000 -0.143 0.000 1.323 90 F CB -0.691 38.243 39.000 -0.110 0.000 1.113 90 F HN -0.066 nan 8.300 nan 0.000 0.544 91 K N 0.910 121.350 120.400 0.067 0.000 2.001 91 K HA 0.008 4.328 4.320 -0.000 0.000 0.208 91 K C 1.973 178.539 176.600 -0.058 0.000 1.048 91 K CA 1.422 57.709 56.287 -0.000 0.000 0.932 91 K CB -0.736 31.750 32.500 -0.023 0.000 0.715 91 K HN 0.181 nan 8.250 nan 0.000 0.437 92 L N -0.837 120.326 121.223 -0.101 0.000 2.249 92 L HA 0.184 4.524 4.340 -0.000 0.000 0.207 92 L C 0.320 177.168 176.870 -0.037 0.000 1.090 92 L CA -0.048 54.727 54.840 -0.109 0.000 0.802 92 L CB -0.124 41.817 42.059 -0.196 0.000 0.947 92 L HN 0.149 nan 8.230 nan 0.000 0.453 93 R N 0.251 120.719 120.500 -0.054 0.000 3.261 93 R HA -0.121 4.218 4.340 -0.000 0.000 0.257 93 R C -0.897 175.463 176.300 0.101 0.000 1.014 93 R CA -0.174 55.922 56.100 -0.007 0.000 0.681 93 R CB -1.557 28.759 30.300 0.026 0.000 1.155 93 R HN 0.057 nan 8.270 nan 0.000 0.424 94 V N 1.664 121.596 119.914 0.030 0.000 2.408 94 V HA 0.039 4.159 4.120 -0.000 0.000 0.267 94 V C 0.805 176.851 176.094 -0.080 0.000 1.047 94 V CA -0.350 61.837 62.300 -0.188 0.000 0.937 94 V CB 1.318 32.907 31.823 -0.390 0.000 0.999 94 V HN 0.219 nan 8.190 nan 0.000 0.472 95 D N 8.275 128.641 120.400 -0.057 0.000 2.533 95 D HA 0.018 4.658 4.640 -0.000 0.000 0.236 95 D C -1.582 174.528 176.300 -0.316 0.000 1.137 95 D CA -1.384 52.581 54.000 -0.057 0.000 0.867 95 D CB 1.776 42.582 40.800 0.010 0.000 1.170 95 D HN 0.272 nan 8.370 nan 0.000 0.474 96 P HA 0.071 nan 4.420 nan 0.000 0.239 96 P C 1.053 178.139 177.300 -0.356 0.000 1.184 96 P CA 0.423 63.214 63.100 -0.515 0.000 0.760 96 P CB 0.142 31.565 31.700 -0.461 0.000 0.884 97 G N -0.317 108.329 108.800 -0.257 0.000 2.712 97 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.212 97 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.212 97 G C 1.370 176.162 174.900 -0.179 0.000 1.142 97 G CA 0.055 45.061 45.100 -0.155 0.000 0.789 97 G HN 0.234 nan 8.290 nan 0.000 0.535 98 N N 0.237 118.748 118.700 -0.315 0.000 2.446 98 N HA 0.000 4.740 4.740 -0.000 0.000 0.179 98 N C 1.454 176.805 175.510 -0.265 0.000 1.054 98 N CA 0.276 53.147 53.050 -0.298 0.000 0.905 98 N CB -0.151 38.105 38.487 -0.387 0.000 0.973 98 N HN 0.233 nan 8.380 nan 0.000 0.448 99 F N 2.292 122.173 119.950 -0.116 0.000 2.171 99 F HA -0.053 4.473 4.527 -0.000 0.000 0.300 99 F C 2.185 177.928 175.800 -0.096 0.000 1.090 99 F CA 0.830 58.760 58.000 -0.116 0.000 1.293 99 F CB -0.252 38.658 39.000 -0.149 0.000 1.013 99 F HN -0.077 nan 8.300 nan 0.000 0.486 100 K N 0.526 120.962 120.400 0.059 0.000 2.057 100 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 100 K C 2.216 178.800 176.600 -0.026 0.000 1.049 100 K CA 1.353 57.651 56.287 0.018 0.000 0.931 100 K CB -0.987 31.504 32.500 -0.014 0.000 0.714 100 K HN 0.318 nan 8.250 nan 0.000 0.440 101 I N 1.140 121.640 120.570 -0.116 0.000 2.226 101 I HA -0.272 3.897 4.170 -0.000 0.000 0.245 101 I C 2.446 178.469 176.117 -0.156 0.000 1.100 101 I CA 0.729 61.862 61.300 -0.277 0.000 1.374 101 I CB -0.318 37.447 38.000 -0.392 0.000 1.057 101 I HN 0.009 nan 8.210 nan 0.000 0.413 102 L N 0.376 121.570 121.223 -0.048 0.000 2.046 102 L HA -0.171 4.168 4.340 -0.000 0.000 0.208 102 L C 2.552 179.438 176.870 0.025 0.000 1.077 102 L CA 1.871 56.721 54.840 0.017 0.000 0.747 102 L CB -0.577 41.532 42.059 0.083 0.000 0.896 102 L HN 0.071 nan 8.230 nan 0.000 0.432 103 S N -1.547 114.177 115.700 0.039 0.000 2.383 103 S HA -0.233 4.237 4.470 -0.000 0.000 0.227 103 S C 1.925 176.563 174.600 0.063 0.000 1.026 103 S CA 1.294 59.523 58.200 0.048 0.000 0.981 103 S CB -0.596 62.636 63.200 0.053 0.000 0.818 103 S HN 0.771 nan 8.310 nan 0.000 0.472 104 H N 2.299 121.362 119.070 -0.012 0.000 2.389 104 H HA 0.125 4.681 4.556 -0.000 0.000 0.299 104 H C 1.820 177.160 175.328 0.021 0.000 1.081 104 H CA 1.559 57.613 56.048 0.010 0.000 1.345 104 H CB -0.248 29.508 29.762 -0.010 0.000 1.393 104 H HN 0.228 nan 8.280 nan 0.000 0.520 105 N N 0.031 118.626 118.700 -0.174 0.000 2.396 105 N HA -0.069 4.671 4.740 -0.000 0.000 0.180 105 N C 1.768 177.211 175.510 -0.112 0.000 1.028 105 N CA 1.102 54.062 53.050 -0.151 0.000 0.893 105 N CB 0.269 38.757 38.487 0.002 0.000 0.967 105 N HN 0.460 nan 8.380 nan 0.000 0.440 106 I N 0.854 121.380 120.570 -0.074 0.000 2.406 106 I HA -0.140 4.030 4.170 -0.000 0.000 0.249 106 I C 2.064 178.122 176.117 -0.099 0.000 1.122 106 I CA 0.596 61.872 61.300 -0.040 0.000 1.431 106 I CB -0.009 38.004 38.000 0.021 0.000 1.087 106 I HN 0.017 nan 8.210 nan 0.000 0.424 107 L N -0.216 120.925 121.223 -0.137 0.000 2.141 107 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 107 L C 2.525 179.194 176.870 -0.335 0.000 1.094 107 L CA 0.775 55.460 54.840 -0.258 0.000 0.763 107 L CB -0.477 41.514 42.059 -0.113 0.000 0.908 107 L HN 0.081 nan 8.230 nan 0.000 0.437 108 V N -0.496 119.259 119.914 -0.265 0.000 2.427 108 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 108 V C 2.498 178.523 176.094 -0.115 0.000 1.051 108 V CA 2.233 64.418 62.300 -0.192 0.000 1.048 108 V CB -0.542 31.142 31.823 -0.230 0.000 0.666 108 V HN 0.469 nan 8.190 nan 0.000 0.456 109 T N 0.245 114.744 114.554 -0.092 0.000 2.904 109 T HA -0.023 4.326 4.350 -0.000 0.000 0.267 109 T C 1.823 176.536 174.700 0.022 0.000 1.059 109 T CA 1.145 63.242 62.100 -0.005 0.000 1.137 109 T CB -0.155 68.701 68.868 -0.020 0.000 0.879 109 T HN 0.301 nan 8.240 nan 0.000 0.467 110 L N 0.608 121.776 121.223 -0.091 0.000 2.109 110 L HA 0.052 4.392 4.340 -0.000 0.000 0.207 110 L C 3.060 179.903 176.870 -0.044 0.000 1.086 110 L CA 0.973 55.802 54.840 -0.018 0.000 0.760 110 L CB -0.663 41.215 42.059 -0.302 0.000 0.910 110 L HN 0.224 nan 8.230 nan 0.000 0.437 111 A N 0.563 123.224 122.820 -0.264 0.000 1.902 111 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 111 A C 2.205 179.804 177.584 0.026 0.000 1.181 111 A CA 1.397 53.415 52.037 -0.032 0.000 0.623 111 A CB -0.619 18.402 19.000 0.035 0.000 0.818 111 A HN 0.329 nan 8.150 nan 0.000 0.443 112 I N -1.295 119.269 120.570 -0.009 0.000 2.286 112 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 112 I C 2.349 178.359 176.117 -0.179 0.000 1.115 112 I CA 1.318 62.582 61.300 -0.060 0.000 1.392 112 I CB -0.460 37.514 38.000 -0.043 0.000 1.065 112 I HN 0.453 nan 8.210 nan 0.000 0.418 113 H N -0.647 118.261 119.070 -0.270 0.000 2.520 113 H HA 0.112 4.668 4.556 -0.000 0.000 0.279 113 H C 0.100 174.899 175.328 -0.883 0.000 0.990 113 H CA 0.777 56.446 56.048 -0.631 0.000 1.288 113 H CB 0.601 29.811 29.762 -0.921 0.000 1.446 113 H HN 0.232 nan 8.280 nan 0.000 0.538 114 F N 0.184 120.221 119.950 0.145 0.000 2.593 114 F HA 0.281 4.808 4.527 -0.000 0.000 0.336 114 F C -1.998 173.915 175.800 0.189 0.000 1.491 114 F CA -2.081 56.021 58.000 0.170 0.000 1.114 114 F CB 1.019 40.184 39.000 0.274 0.000 1.468 114 F HN -0.087 nan 8.300 nan 0.000 0.579 115 P HA -0.163 nan 4.420 nan 0.000 0.216 115 P C 1.465 178.882 177.300 0.196 0.000 1.153 115 P CA 1.611 64.826 63.100 0.192 0.000 0.858 115 P CB 0.235 31.993 31.700 0.096 0.000 0.789 116 S N -0.333 115.470 115.700 0.170 0.000 2.387 116 S HA -0.096 4.374 4.470 -0.000 0.000 0.226 116 S C 1.573 176.265 174.600 0.153 0.000 1.026 116 S CA 1.184 59.465 58.200 0.134 0.000 0.972 116 S CB -0.856 62.409 63.200 0.109 0.000 0.814 116 S HN 0.291 nan 8.310 nan 0.000 0.477 117 D N 0.593 121.138 120.400 0.243 0.000 2.162 117 D HA -0.007 4.633 4.640 -0.000 0.000 0.203 117 D C 0.205 176.591 176.300 0.143 0.000 0.967 117 D CA 0.607 54.754 54.000 0.245 0.000 0.840 117 D CB -0.146 40.932 40.800 0.462 0.000 0.972 117 D HN 0.318 nan 8.370 nan 0.000 0.482 118 F N 3.407 123.382 119.950 0.042 0.000 2.679 118 F HA 0.056 4.583 4.527 -0.000 0.000 0.351 118 F C 0.820 176.603 175.800 -0.028 0.000 1.279 118 F CA -0.473 57.482 58.000 -0.076 0.000 1.227 118 F CB -0.557 38.458 39.000 0.026 0.000 1.623 118 F HN -0.258 nan 8.300 nan 0.000 0.666 119 T N 1.998 116.397 114.554 -0.258 0.000 2.847 119 T HA 0.322 4.671 4.350 -0.000 0.000 0.279 119 T C -1.722 172.788 174.700 -0.316 0.000 0.984 119 T CA -1.787 60.191 62.100 -0.203 0.000 0.988 119 T CB 1.419 70.212 68.868 -0.126 0.000 1.040 119 T HN 0.130 nan 8.240 nan 0.000 0.528 120 P HA -0.030 nan 4.420 nan 0.000 0.216 120 P C 1.068 178.252 177.300 -0.192 0.000 1.150 120 P CA 1.011 64.000 63.100 -0.185 0.000 0.837 120 P CB 0.015 31.639 31.700 -0.127 0.000 0.786 121 E N -1.131 118.973 120.200 -0.159 0.000 2.285 121 E HA -0.051 4.298 4.350 -0.000 0.000 0.194 121 E C 1.847 178.350 176.600 -0.161 0.000 0.997 121 E CA 0.469 56.790 56.400 -0.131 0.000 0.845 121 E CB -0.658 28.987 29.700 -0.092 0.000 0.782 121 E HN 0.043 nan 8.360 nan 0.000 0.491 122 V N 0.047 119.806 119.914 -0.258 0.000 2.649 122 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 122 V C 2.088 177.999 176.094 -0.305 0.000 1.054 122 V CA 1.552 63.659 62.300 -0.322 0.000 1.073 122 V CB -0.302 31.221 31.823 -0.500 0.000 0.699 122 V HN 0.413 nan 8.190 nan 0.000 0.463 123 H N -0.264 118.421 119.070 -0.643 0.000 2.352 123 H HA -0.150 4.406 4.556 -0.000 0.000 0.299 123 H C 2.341 177.574 175.328 -0.159 0.000 1.097 123 H CA 1.851 57.566 56.048 -0.555 0.000 1.311 123 H CB 0.207 29.536 29.762 -0.722 0.000 1.377 123 H HN 0.259 nan 8.280 nan 0.000 0.504 124 I N 0.979 121.529 120.570 -0.033 0.000 2.127 124 I HA -0.281 3.889 4.170 -0.000 0.000 0.241 124 I C 2.838 178.984 176.117 0.049 0.000 1.075 124 I CA 1.338 62.620 61.300 -0.030 0.000 1.334 124 I CB -1.250 36.709 38.000 -0.068 0.000 1.040 124 I HN 0.438 nan 8.210 nan 0.000 0.405 125 A N 0.422 123.262 122.820 0.033 0.000 1.898 125 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 125 A C 2.468 180.140 177.584 0.147 0.000 1.181 125 A CA 1.597 53.672 52.037 0.064 0.000 0.620 125 A CB -0.896 18.117 19.000 0.022 0.000 0.819 125 A HN 0.264 nan 8.150 nan 0.000 0.442 126 V N 0.370 120.393 119.914 0.181 0.000 2.358 126 V HA -0.230 3.889 4.120 -0.000 0.000 0.246 126 V C 2.319 178.603 176.094 0.316 0.000 1.047 126 V CA 2.378 64.861 62.300 0.304 0.000 1.035 126 V CB -0.785 31.259 31.823 0.368 0.000 0.658 126 V HN 0.657 nan 8.190 nan 0.000 0.452 127 D N 0.148 120.717 120.400 0.282 0.000 2.104 127 D HA -0.197 4.443 4.640 -0.000 0.000 0.194 127 D C 2.251 178.646 176.300 0.158 0.000 0.994 127 D CA 1.458 55.603 54.000 0.240 0.000 0.830 127 D CB -0.099 40.865 40.800 0.274 0.000 0.959 127 D HN 0.312 nan 8.370 nan 0.000 0.452 128 K N -1.110 119.377 120.400 0.145 0.000 2.097 128 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 128 K C 1.983 178.658 176.600 0.125 0.000 1.049 128 K CA 0.775 57.126 56.287 0.105 0.000 0.933 128 K CB -0.244 32.309 32.500 0.090 0.000 0.717 128 K HN 0.204 nan 8.250 nan 0.000 0.442 129 F N 1.111 121.075 119.950 0.023 0.000 2.163 129 F HA -0.122 4.405 4.527 -0.000 0.000 0.297 129 F C 1.672 177.460 175.800 -0.019 0.000 1.094 129 F CA 0.910 58.908 58.000 -0.004 0.000 1.290 129 F CB -0.218 38.786 39.000 0.006 0.000 1.017 129 F HN -0.141 nan 8.300 nan 0.000 0.483 130 L N 0.708 121.869 121.223 -0.103 0.000 2.093 130 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 130 L C 2.694 179.456 176.870 -0.181 0.000 1.085 130 L CA 1.824 56.540 54.840 -0.208 0.000 0.755 130 L CB -1.653 40.409 42.059 0.004 0.000 0.904 130 L HN 0.256 nan 8.230 nan 0.000 0.435 131 A N -0.926 121.844 122.820 -0.084 0.000 1.933 131 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 131 A C 2.437 179.942 177.584 -0.132 0.000 1.175 131 A CA 1.684 53.675 52.037 -0.076 0.000 0.628 131 A CB -0.796 18.192 19.000 -0.021 0.000 0.814 131 A HN 0.400 nan 8.150 nan 0.000 0.444 132 A N -0.838 121.890 122.820 -0.154 0.000 1.968 132 A HA 0.111 4.431 4.320 -0.000 0.000 0.217 132 A C 2.171 179.599 177.584 -0.260 0.000 1.169 132 A CA 1.509 53.446 52.037 -0.167 0.000 0.638 132 A CB -0.623 18.313 19.000 -0.107 0.000 0.812 132 A HN 0.330 nan 8.150 nan 0.000 0.446 133 V N -0.557 119.121 119.914 -0.394 0.000 2.379 133 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 133 V C 2.776 178.616 176.094 -0.423 0.000 1.044 133 V CA 2.165 64.201 62.300 -0.441 0.000 1.036 133 V CB -0.564 30.913 31.823 -0.578 0.000 0.664 133 V HN 0.545 nan 8.190 nan 0.000 0.453 134 S N 0.208 115.667 115.700 -0.402 0.000 2.353 134 S HA -0.203 4.266 4.470 -0.000 0.000 0.222 134 S C 2.226 176.555 174.600 -0.452 0.000 1.035 134 S CA 1.593 59.504 58.200 -0.482 0.000 1.025 134 S CB -0.500 62.560 63.200 -0.233 0.000 0.902 134 S HN 0.649 nan 8.310 nan 0.000 0.440 135 A N 1.288 123.945 122.820 -0.272 0.000 1.933 135 A HA 0.076 4.396 4.320 -0.000 0.000 0.218 135 A C 2.307 179.770 177.584 -0.202 0.000 1.175 135 A CA 1.786 53.706 52.037 -0.196 0.000 0.628 135 A CB -0.987 17.935 19.000 -0.130 0.000 0.814 135 A HN 0.530 nan 8.150 nan 0.000 0.444 136 A N -0.574 122.111 122.820 -0.225 0.000 1.969 136 A HA 0.059 4.379 4.320 -0.000 0.000 0.218 136 A C 2.106 179.558 177.584 -0.219 0.000 1.169 136 A CA 1.283 53.209 52.037 -0.185 0.000 0.635 136 A CB -0.447 18.447 19.000 -0.177 0.000 0.810 136 A HN 0.460 nan 8.150 nan 0.000 0.445 137 L N -1.213 119.782 121.223 -0.379 0.000 2.217 137 L HA -0.066 4.274 4.340 -0.000 0.000 0.211 137 L C 2.529 179.245 176.870 -0.256 0.000 1.107 137 L CA 0.927 55.495 54.840 -0.455 0.000 0.783 137 L CB -0.264 41.221 42.059 -0.956 0.000 0.919 137 L HN 0.441 nan 8.230 nan 0.000 0.442 138 A N -1.517 121.133 122.820 -0.284 0.000 2.345 138 A HA -0.067 4.253 4.320 -0.000 0.000 0.225 138 A C 1.512 179.090 177.584 -0.010 0.000 1.243 138 A CA 0.332 52.264 52.037 -0.175 0.000 0.875 138 A CB -0.226 18.625 19.000 -0.248 0.000 0.929 138 A HN 0.284 nan 8.150 nan 0.000 0.502 139 D N 0.077 120.486 120.400 0.014 0.000 2.123 139 D HA -0.060 4.580 4.640 -0.000 0.000 0.200 139 D C 1.338 177.705 176.300 0.113 0.000 0.976 139 D CA 0.899 54.922 54.000 0.039 0.000 0.831 139 D CB 0.216 41.013 40.800 -0.005 0.000 0.974 139 D HN 0.063 nan 8.370 nan 0.000 0.469 140 K N 0.071 120.551 120.400 0.133 0.000 2.504 140 K HA -0.004 4.316 4.320 -0.000 0.000 0.199 140 K C 0.595 177.244 176.600 0.083 0.000 1.028 140 K CA 0.009 56.369 56.287 0.123 0.000 1.164 140 K CB -0.354 32.204 32.500 0.096 0.000 0.877 140 K HN 0.388 nan 8.250 nan 0.000 0.508 141 Y N 1.379 121.643 120.300 -0.060 0.000 2.314 141 Y HA -0.105 4.445 4.550 -0.000 0.000 0.293 141 Y C 1.268 177.212 175.900 0.073 0.000 1.129 141 Y CA 0.731 58.794 58.100 -0.061 0.000 1.201 141 Y CB 0.272 38.708 38.460 -0.039 0.000 0.999 141 Y HN 0.154 nan 8.280 nan 0.000 0.541 142 R N 0.000 120.637 120.500 0.228 0.000 2.786 142 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 142 R CA 0.000 56.201 56.100 0.169 0.000 0.921 142 R CB 0.000 30.383 30.300 0.139 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535