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 1uoj_1_C DATA FIRST_RESID 1 DATA SEQUENCE AWKGEVLANN EAGQVTSIIY NPGDVITIVA AGWASYGPTQ KWGPQGDREH DATA SEQUENCE PDQGLICHDA FCGALVMKIG NSGTIPVNTG LFRWVAPNNV QGAITLIYND DATA SEQUENCE VPGTYGNNSG SFSVNIGKDQ S 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.704 177.584 0.200 0.000 1.274 1 A CA 0.000 52.110 52.037 0.122 0.000 0.836 1 A CB 0.000 19.045 19.000 0.075 0.000 0.831 2 W N 1.279 122.587 121.300 0.014 0.000 3.022 2 W HA 0.713 5.375 4.660 0.004 0.000 0.335 2 W C -0.811 175.718 176.519 0.016 0.000 1.133 2 W CA -0.327 57.027 57.345 0.015 0.000 1.219 2 W CB 1.634 31.105 29.460 0.017 0.000 1.409 2 W HN 0.954 nan 8.180 nan 0.000 0.507 3 K N 4.783 124.622 120.400 -0.936 0.000 2.535 3 K HA 0.829 5.151 4.320 0.004 0.000 0.250 3 K C -0.682 175.064 176.600 -1.423 0.000 0.948 3 K CA -0.403 55.331 56.287 -0.921 0.000 0.796 3 K CB 1.666 33.929 32.500 -0.396 0.000 1.216 3 K HN 0.782 nan 8.250 nan 0.000 0.432 4 G N 1.851 109.884 108.800 -1.278 0.000 2.490 4 G HA2 0.302 4.264 3.960 0.004 0.000 0.308 4 G HA3 0.302 4.264 3.960 0.004 0.000 0.308 4 G C -1.653 173.164 174.900 -0.139 0.000 1.286 4 G CA -0.705 43.981 45.100 -0.690 0.000 0.825 4 G HN 0.456 nan 8.290 nan 0.000 0.479 5 E N -0.617 119.623 120.200 0.066 0.000 2.221 5 E HA 0.599 4.952 4.350 0.004 0.000 0.268 5 E C -1.008 175.715 176.600 0.205 0.000 0.933 5 E CA -0.739 55.736 56.400 0.125 0.000 0.809 5 E CB 2.710 32.445 29.700 0.059 0.000 1.190 5 E HN 0.247 nan 8.360 nan 0.000 0.406 6 V N 3.123 123.142 119.914 0.176 0.000 2.407 6 V HA 0.216 4.338 4.120 0.004 0.000 0.291 6 V C -0.357 175.754 176.094 0.029 0.000 1.018 6 V CA -0.738 61.656 62.300 0.156 0.000 0.842 6 V CB 1.192 33.162 31.823 0.246 0.000 0.996 6 V HN 0.456 nan 8.190 nan 0.000 0.426 7 L N 3.431 124.657 121.223 0.006 0.000 2.350 7 L HA 0.526 4.868 4.340 0.004 0.000 0.275 7 L C 1.487 178.264 176.870 -0.155 0.000 1.099 7 L CA 0.668 55.459 54.840 -0.082 0.000 0.808 7 L CB 1.459 43.494 42.059 -0.040 0.000 1.149 7 L HN 0.711 nan 8.230 nan 0.000 0.442 8 A N 2.509 125.097 122.820 -0.386 0.000 1.969 8 A HA -0.156 4.166 4.320 0.004 0.000 0.218 8 A C 1.604 179.025 177.584 -0.270 0.000 1.169 8 A CA 1.500 53.063 52.037 -0.790 0.000 0.635 8 A CB -0.730 17.585 19.000 -1.143 0.000 0.810 8 A HN 0.916 nan 8.150 nan 0.000 0.445 9 N N -0.146 118.503 118.700 -0.086 0.000 2.467 9 N HA -0.044 4.699 4.740 0.004 0.000 0.184 9 N C 0.011 175.620 175.510 0.164 0.000 1.106 9 N CA 0.332 53.439 53.050 0.094 0.000 0.892 9 N CB -0.573 37.927 38.487 0.023 0.000 0.969 9 N HN 0.244 nan 8.380 nan 0.000 0.454 10 N N 1.375 120.141 118.700 0.110 0.000 2.437 10 N HA 0.075 4.818 4.740 0.004 0.000 0.243 10 N C 0.168 175.591 175.510 -0.144 0.000 1.041 10 N CA -0.014 53.036 53.050 0.000 0.000 0.940 10 N CB 0.734 39.227 38.487 0.011 0.000 1.133 10 N HN 0.196 nan 8.380 nan 0.000 0.506 11 E N 1.986 121.922 120.200 -0.439 0.000 2.204 11 E HA -0.104 4.249 4.350 0.004 0.000 0.194 11 E C 1.068 177.483 176.600 -0.308 0.000 0.989 11 E CA 0.811 56.779 56.400 -0.719 0.000 0.824 11 E CB 0.203 29.493 29.700 -0.683 0.000 0.756 11 E HN 0.704 nan 8.360 nan 0.000 0.477 12 A N 0.846 123.562 122.820 -0.172 0.000 2.123 12 A HA 0.242 4.565 4.320 0.004 0.000 0.214 12 A C 1.201 178.752 177.584 -0.054 0.000 1.152 12 A CA 0.932 52.913 52.037 -0.094 0.000 0.728 12 A CB -0.375 18.585 19.000 -0.065 0.000 0.814 12 A HN 0.308 nan 8.150 nan 0.000 0.464 13 G N -1.173 107.609 108.800 -0.031 0.000 2.855 13 G HA2 -0.051 3.912 3.960 0.004 0.000 0.352 13 G HA3 -0.051 3.912 3.960 0.004 0.000 0.352 13 G C -0.426 174.480 174.900 0.011 0.000 1.415 13 G CA 0.080 45.188 45.100 0.013 0.000 0.871 13 G HN 0.967 nan 8.290 nan 0.000 0.543 14 Q N -0.699 119.113 119.800 0.020 0.000 2.348 14 Q HA 0.595 4.938 4.340 0.004 0.000 0.265 14 Q C 0.044 175.999 176.000 -0.074 0.000 0.998 14 Q CA -0.671 55.144 55.803 0.020 0.000 0.831 14 Q CB 1.651 30.455 28.738 0.110 0.000 1.251 14 Q HN 1.031 nan 8.270 nan 0.000 0.456 15 V N 4.051 123.918 119.914 -0.077 0.000 2.555 15 V HA 0.337 4.459 4.120 0.004 0.000 0.286 15 V C 0.771 176.699 176.094 -0.277 0.000 1.044 15 V CA 0.069 62.279 62.300 -0.150 0.000 1.026 15 V CB 0.502 32.273 31.823 -0.086 0.000 0.981 15 V HN 0.979 nan 8.190 nan 0.000 0.480 16 T N 0.843 115.079 114.554 -0.530 0.000 2.884 16 T HA 0.316 4.668 4.350 0.004 0.000 0.277 16 T C 0.970 175.380 174.700 -0.483 0.000 0.976 16 T CA 0.013 61.516 62.100 -0.994 0.000 0.956 16 T CB 1.504 69.444 68.868 -1.546 0.000 1.113 16 T HN 0.747 nan 8.240 nan 0.000 0.554 17 S N -0.390 115.067 115.700 -0.404 0.000 2.605 17 S HA 0.228 4.700 4.470 0.004 0.000 0.217 17 S C 0.563 175.126 174.600 -0.062 0.000 0.958 17 S CA -0.610 57.542 58.200 -0.080 0.000 0.919 17 S CB -0.459 62.813 63.200 0.119 0.000 0.780 17 S HN 0.609 nan 8.310 nan 0.000 0.507 18 I N 3.474 123.964 120.570 -0.134 0.000 2.352 18 I HA 0.309 4.481 4.170 0.004 0.000 0.290 18 I C -0.115 175.985 176.117 -0.030 0.000 1.036 18 I CA -1.178 60.097 61.300 -0.042 0.000 1.336 18 I CB 0.282 38.270 38.000 -0.021 0.000 1.407 18 I HN 0.187 nan 8.210 nan 0.000 0.497 19 I N 7.325 127.895 120.570 0.000 0.000 2.291 19 I HA 0.090 4.262 4.170 0.004 0.000 0.292 19 I C -0.045 176.100 176.117 0.047 0.000 1.064 19 I CA -0.712 60.599 61.300 0.018 0.000 1.269 19 I CB -0.054 37.945 38.000 -0.002 0.000 1.418 19 I HN 0.443 nan 8.210 nan 0.000 0.485 20 Y N 7.953 128.254 120.300 0.001 0.000 2.537 20 Y HA 0.144 4.696 4.550 0.003 0.000 0.339 20 Y C 0.325 176.241 175.900 0.026 0.000 1.066 20 Y CA 0.352 58.472 58.100 0.032 0.000 1.357 20 Y CB 0.242 38.742 38.460 0.068 0.000 1.175 20 Y HN 0.518 nan 8.280 nan 0.000 0.525 21 N N 7.585 125.970 118.700 -0.526 0.000 2.430 21 N HA 0.342 5.084 4.740 0.004 0.000 0.298 21 N C -2.898 172.312 175.510 -0.501 0.000 1.130 21 N CA -1.891 50.945 53.050 -0.356 0.000 0.894 21 N CB 1.418 39.776 38.487 -0.216 0.000 1.209 21 N HN 0.365 nan 8.380 nan 0.000 0.503 22 P HA 0.069 nan 4.420 nan 0.000 0.264 22 P C 0.821 178.043 177.300 -0.131 0.000 1.193 22 P CA 0.782 63.836 63.100 -0.077 0.000 0.763 22 P CB 0.262 31.950 31.700 -0.019 0.000 0.810 23 G N 1.891 110.640 108.800 -0.085 0.000 2.176 23 G HA2 -0.195 3.767 3.960 0.004 0.000 0.253 23 G HA3 -0.195 3.767 3.960 0.004 0.000 0.253 23 G C -0.043 174.790 174.900 -0.112 0.000 0.979 23 G CA -0.309 44.743 45.100 -0.079 0.000 0.641 23 G HN 0.491 nan 8.290 nan 0.000 0.530 24 D N 0.396 120.636 120.400 -0.267 0.000 2.389 24 D HA 0.479 5.121 4.640 0.004 0.000 0.247 24 D C 0.506 176.830 176.300 0.041 0.000 1.128 24 D CA 0.088 53.937 54.000 -0.251 0.000 0.884 24 D CB 1.741 42.164 40.800 -0.629 0.000 1.194 24 D HN 0.155 nan 8.370 nan 0.000 0.441 25 V N 3.916 123.869 119.914 0.065 0.000 2.394 25 V HA 0.469 4.592 4.120 0.004 0.000 0.282 25 V C 0.417 176.608 176.094 0.163 0.000 1.031 25 V CA -0.652 61.724 62.300 0.126 0.000 0.881 25 V CB 0.980 32.819 31.823 0.027 0.000 0.982 25 V HN 0.355 nan 8.190 nan 0.000 0.451 26 I N 1.475 122.202 120.570 0.261 0.000 2.828 26 I HA 0.841 5.013 4.170 0.004 0.000 0.302 26 I C -0.374 175.810 176.117 0.112 0.000 1.101 26 I CA -0.447 60.968 61.300 0.192 0.000 1.031 26 I CB 2.694 40.851 38.000 0.262 0.000 1.231 26 I HN 0.399 nan 8.210 nan 0.000 0.427 27 T N 5.043 119.624 114.554 0.045 0.000 2.841 27 T HA 0.695 5.048 4.350 0.004 0.000 0.283 27 T C -0.443 174.273 174.700 0.027 0.000 1.000 27 T CA -0.363 61.745 62.100 0.014 0.000 0.977 27 T CB 1.482 70.330 68.868 -0.034 0.000 0.979 27 T HN 0.425 nan 8.240 nan 0.000 0.446 28 I N 2.325 122.902 120.570 0.011 0.000 2.545 28 I HA 0.569 4.741 4.170 0.004 0.000 0.292 28 I C -0.889 175.239 176.117 0.018 0.000 1.040 28 I CA -1.182 60.124 61.300 0.009 0.000 1.068 28 I CB 2.232 40.199 38.000 -0.055 0.000 1.251 28 I HN 0.237 nan 8.210 nan 0.000 0.424 29 V N 4.676 124.608 119.914 0.030 0.000 2.487 29 V HA 0.740 4.862 4.120 0.004 0.000 0.298 29 V C -0.029 176.063 176.094 -0.003 0.000 1.028 29 V CA -0.449 61.858 62.300 0.011 0.000 0.860 29 V CB 1.661 33.499 31.823 0.024 0.000 0.991 29 V HN 0.848 nan 8.190 nan 0.000 0.427 30 A N 3.916 126.702 122.820 -0.056 0.000 2.350 30 A HA 1.029 5.352 4.320 0.004 0.000 0.324 30 A C -0.280 177.211 177.584 -0.155 0.000 1.118 30 A CA -0.189 51.794 52.037 -0.090 0.000 0.783 30 A CB 1.748 20.643 19.000 -0.175 0.000 1.236 30 A HN 1.513 nan 8.150 nan 0.000 0.457 31 A N 0.702 123.455 122.820 -0.113 0.000 2.572 31 A HA 1.000 5.323 4.320 0.004 0.000 0.295 31 A C 0.120 177.684 177.584 -0.033 0.000 1.072 31 A CA 0.131 52.083 52.037 -0.142 0.000 0.691 31 A CB 1.126 20.079 19.000 -0.078 0.000 1.291 31 A HN 2.872 nan 8.150 nan 0.000 0.404 32 G N -1.016 107.670 108.800 -0.191 0.000 2.362 32 G HA2 0.226 4.188 3.960 0.004 0.000 0.517 32 G HA3 0.226 4.188 3.960 0.004 0.000 0.517 32 G C -1.400 173.398 174.900 -0.171 0.000 1.256 32 G CA -0.326 44.707 45.100 -0.111 0.000 1.027 32 G HN 1.418 nan 8.290 nan 0.000 0.491 33 W N -0.132 121.389 121.300 0.368 0.000 2.998 33 W HA 0.781 5.444 4.660 0.004 0.000 0.335 33 W C 0.191 176.796 176.519 0.143 0.000 1.110 33 W CA -0.017 57.495 57.345 0.280 0.000 1.230 33 W CB 2.581 32.114 29.460 0.122 0.000 1.405 33 W HN 1.456 nan 8.180 nan 0.000 0.493 34 A N 1.673 124.765 122.820 0.452 0.000 2.601 34 A HA 0.824 5.147 4.320 0.004 0.000 0.291 34 A C -1.471 176.350 177.584 0.394 0.000 1.075 34 A CA -0.668 51.480 52.037 0.185 0.000 0.671 34 A CB 1.948 20.845 19.000 -0.171 0.000 1.277 34 A HN 0.442 nan 8.150 nan 0.000 0.417 35 S N -0.959 114.880 115.700 0.231 0.000 2.546 35 S HA 0.585 5.057 4.470 0.004 0.000 0.274 35 S C -0.619 174.102 174.600 0.201 0.000 1.121 35 S CA -0.161 58.222 58.200 0.306 0.000 0.887 35 S CB 0.990 64.283 63.200 0.155 0.000 1.094 35 S HN 1.543 nan 8.310 nan 0.000 0.474 36 Y N 2.211 122.622 120.300 0.185 0.000 2.532 36 Y HA 0.666 5.218 4.550 0.004 0.000 0.283 36 Y C 1.160 177.071 175.900 0.018 0.000 1.181 36 Y CA 0.177 58.321 58.100 0.073 0.000 1.256 36 Y CB -0.080 38.381 38.460 0.002 0.000 1.112 36 Y HN 0.859 nan 8.280 nan 0.000 0.521 37 G N -0.402 108.298 108.800 -0.166 0.000 4.083 37 G HA2 -0.082 3.880 3.960 0.004 0.000 0.179 37 G HA3 -0.082 3.880 3.960 0.004 0.000 0.179 37 G C -2.215 172.595 174.900 -0.150 0.000 2.061 37 G CA -0.409 44.609 45.100 -0.137 0.000 1.122 37 G HN 0.254 nan 8.290 nan 0.000 0.350 38 P HA 0.273 nan 4.420 nan 0.000 0.271 38 P C 0.957 178.223 177.300 -0.058 0.000 1.238 38 P CA 1.064 64.106 63.100 -0.097 0.000 0.794 38 P CB 0.408 32.093 31.700 -0.025 0.000 0.959 39 T N -2.508 112.007 114.554 -0.064 0.000 2.985 39 T HA -0.079 4.274 4.350 0.004 0.000 0.266 39 T C 0.889 175.499 174.700 -0.151 0.000 1.076 39 T CA 0.530 62.578 62.100 -0.087 0.000 1.135 39 T CB -0.286 68.536 68.868 -0.077 0.000 0.890 39 T HN 0.467 nan 8.240 nan 0.000 0.480 40 Q N 1.376 121.040 119.800 -0.227 0.000 2.432 40 Q HA 0.158 4.500 4.340 0.004 0.000 0.264 40 Q C -0.713 174.964 176.000 -0.539 0.000 1.035 40 Q CA 0.335 55.852 55.803 -0.476 0.000 0.908 40 Q CB 0.479 28.791 28.738 -0.710 0.000 1.280 40 Q HN 0.274 nan 8.270 nan 0.000 0.455 41 K N 2.287 122.369 120.400 -0.530 0.000 2.207 41 K HA 0.422 4.744 4.320 0.004 0.000 0.255 41 K C -1.195 175.294 176.600 -0.185 0.000 0.941 41 K CA -0.618 55.558 56.287 -0.185 0.000 0.825 41 K CB 1.317 33.850 32.500 0.055 0.000 1.119 41 K HN 0.514 nan 8.250 nan 0.000 0.430 42 W N 0.555 122.123 121.300 0.446 0.000 2.719 42 W HA 0.397 5.059 4.660 0.003 0.000 0.352 42 W C 0.478 177.297 176.519 0.501 0.000 1.085 42 W CA -1.040 56.606 57.345 0.501 0.000 1.187 42 W CB 1.697 31.365 29.460 0.346 0.000 1.417 42 W HN 0.732 nan 8.180 nan 0.000 0.557 43 G N 1.221 110.251 108.800 0.383 0.000 2.508 43 G HA2 0.244 4.206 3.960 0.004 0.000 0.278 43 G HA3 0.244 4.206 3.960 0.004 0.000 0.278 43 G C -1.808 173.069 174.900 -0.039 0.000 1.389 43 G CA -0.785 44.276 45.100 -0.065 0.000 1.050 43 G HN 0.157 nan 8.290 nan 0.000 0.522 44 P HA 0.008 nan 4.420 nan 0.000 0.242 44 P C 0.921 178.033 177.300 -0.314 0.000 1.197 44 P CA 0.768 63.288 63.100 -0.967 0.000 0.765 44 P CB 0.286 31.205 31.700 -1.302 0.000 0.936 45 Q N -0.649 119.083 119.800 -0.114 0.000 2.331 45 Q HA 0.204 4.546 4.340 0.004 0.000 0.203 45 Q C 1.218 177.305 176.000 0.145 0.000 0.944 45 Q CA 0.698 56.515 55.803 0.023 0.000 0.892 45 Q CB -0.028 28.761 28.738 0.084 0.000 0.983 45 Q HN 0.257 nan 8.270 nan 0.000 0.482 46 G N 1.695 110.588 108.800 0.155 0.000 2.508 46 G HA2 -0.226 3.736 3.960 0.004 0.000 0.220 46 G HA3 -0.226 3.736 3.960 0.004 0.000 0.220 46 G C -1.159 173.737 174.900 -0.006 0.000 1.287 46 G CA -0.197 44.967 45.100 0.106 0.000 0.916 46 G HN 0.269 nan 8.290 nan 0.000 0.574 47 D N 0.754 120.986 120.400 -0.279 0.000 2.453 47 D HA 0.402 5.045 4.640 0.004 0.000 0.238 47 D C 1.774 177.739 176.300 -0.559 0.000 1.088 47 D CA -0.367 53.306 54.000 -0.544 0.000 0.854 47 D CB 0.917 41.171 40.800 -0.911 0.000 1.076 47 D HN 0.656 nan 8.370 nan 0.000 0.533 48 R N 2.858 122.971 120.500 -0.646 0.000 2.148 48 R HA -0.057 4.286 4.340 0.004 0.000 0.227 48 R C 1.028 176.928 176.300 -0.667 0.000 1.103 48 R CA 0.792 56.169 56.100 -1.204 0.000 0.983 48 R CB -0.054 29.853 30.300 -0.655 0.000 0.874 48 R HN 0.306 nan 8.270 nan 0.000 0.451 49 E N 1.109 121.132 120.200 -0.296 0.000 2.077 49 E HA -0.150 4.202 4.350 0.004 0.000 0.193 49 E C 0.369 176.936 176.600 -0.055 0.000 0.989 49 E CA 0.833 57.169 56.400 -0.107 0.000 0.800 49 E CB -0.385 29.326 29.700 0.020 0.000 0.746 49 E HN 0.527 nan 8.360 nan 0.000 0.452 50 H N 2.364 121.306 119.070 -0.214 0.000 2.683 50 H HA 0.108 4.666 4.556 0.004 0.000 0.339 50 H C -1.864 173.387 175.328 -0.128 0.000 1.081 50 H CA -1.736 54.211 56.048 -0.168 0.000 1.432 50 H CB 0.908 30.499 29.762 -0.285 0.000 1.462 50 H HN -0.030 nan 8.280 nan 0.000 0.557 51 P HA -0.003 nan 4.420 nan 0.000 0.274 51 P C -0.610 176.506 177.300 -0.308 0.000 1.237 51 P CA -0.417 62.520 63.100 -0.271 0.000 0.793 51 P CB 0.790 32.353 31.700 -0.229 0.000 0.977 52 D N 1.103 121.426 120.400 -0.129 0.000 2.494 52 D HA 0.022 4.665 4.640 0.004 0.000 0.217 52 D C 0.327 176.596 176.300 -0.052 0.000 1.153 52 D CA -0.060 53.900 54.000 -0.066 0.000 0.954 52 D CB 0.006 40.835 40.800 0.048 0.000 1.034 52 D HN 0.180 nan 8.370 nan 0.000 0.518 53 Q N 2.123 121.860 119.800 -0.105 0.000 2.329 53 Q HA 0.283 4.625 4.340 0.004 0.000 0.208 53 Q C 0.670 176.667 176.000 -0.004 0.000 0.934 53 Q CA 0.160 55.926 55.803 -0.061 0.000 0.951 53 Q CB 0.454 29.142 28.738 -0.082 0.000 1.017 53 Q HN 0.666 nan 8.270 nan 0.000 0.490 54 G N 0.591 109.408 108.800 0.029 0.000 2.330 54 G HA2 -0.136 3.826 3.960 0.004 0.000 0.125 54 G HA3 -0.136 3.826 3.960 0.004 0.000 0.125 54 G C -0.397 174.482 174.900 -0.035 0.000 1.060 54 G CA -0.803 44.332 45.100 0.059 0.000 0.743 54 G HN 0.176 nan 8.290 nan 0.000 0.480 55 L N 1.176 122.314 121.223 -0.141 0.000 2.416 55 L HA 0.307 4.650 4.340 0.004 0.000 0.272 55 L C 2.497 179.147 176.870 -0.367 0.000 1.161 55 L CA -0.298 54.404 54.840 -0.229 0.000 0.845 55 L CB 0.632 42.553 42.059 -0.229 0.000 1.119 55 L HN 0.429 nan 8.230 nan 0.000 0.464 56 I N -0.248 120.214 120.570 -0.180 0.000 2.399 56 I HA -0.165 4.007 4.170 0.004 0.000 0.254 56 I C 0.932 176.910 176.117 -0.232 0.000 1.146 56 I CA 0.987 62.196 61.300 -0.152 0.000 1.412 56 I CB -0.204 37.780 38.000 -0.026 0.000 1.076 56 I HN 0.497 nan 8.210 nan 0.000 0.432 57 C N 2.163 121.305 119.300 -0.263 0.000 2.344 57 C HA 0.430 4.892 4.460 0.004 0.000 0.326 57 C C 1.505 176.337 174.990 -0.263 0.000 1.201 57 C CA -0.612 58.268 59.018 -0.230 0.000 1.410 57 C CB 0.236 27.892 27.740 -0.140 0.000 2.070 57 C HN 0.378 nan 8.230 nan 0.000 0.445 58 H N 1.787 120.818 119.070 -0.064 0.000 2.502 58 H HA 0.006 4.564 4.556 0.005 0.000 0.283 58 H C 0.800 176.069 175.328 -0.099 0.000 1.015 58 H CA 1.178 57.184 56.048 -0.069 0.000 1.298 58 H CB 0.328 30.060 29.762 -0.050 0.000 1.411 58 H HN 0.748 nan 8.280 nan 0.000 0.556 59 D N 0.472 120.859 120.400 -0.022 0.000 2.336 59 D HA 0.307 4.950 4.640 0.004 0.000 0.228 59 D C 0.615 176.777 176.300 -0.230 0.000 1.120 59 D CA 0.063 53.999 54.000 -0.106 0.000 0.839 59 D CB 0.545 41.300 40.800 -0.074 0.000 0.932 59 D HN 0.188 nan 8.370 nan 0.000 0.509 60 A N -0.020 122.647 122.820 -0.255 0.000 2.485 60 A HA 0.594 4.916 4.320 0.004 0.000 0.292 60 A C -0.754 176.625 177.584 -0.343 0.000 1.147 60 A CA -0.727 51.076 52.037 -0.389 0.000 0.750 60 A CB 1.178 20.024 19.000 -0.257 0.000 1.331 60 A HN -0.102 nan 8.150 nan 0.000 0.419 61 F N -0.330 119.548 119.950 -0.120 0.000 2.399 61 F HA 0.408 4.937 4.527 0.004 0.000 0.313 61 F C 1.286 176.941 175.800 -0.241 0.000 1.202 61 F CA -0.997 56.908 58.000 -0.159 0.000 1.192 61 F CB 0.334 39.250 39.000 -0.140 0.000 1.256 61 F HN 0.569 nan 8.300 nan 0.000 0.558 62 C N 1.758 121.011 119.300 -0.079 0.000 2.632 62 C HA 0.468 4.931 4.460 0.004 0.000 0.415 62 C C 1.171 175.908 174.990 -0.422 0.000 1.332 62 C CA 0.646 59.452 59.018 -0.353 0.000 1.874 62 C CB -1.053 26.379 27.740 -0.512 0.000 2.596 62 C HN 1.141 nan 8.230 nan 0.000 0.590 63 G N 4.125 112.584 108.800 -0.568 0.000 2.157 63 G HA2 0.050 4.012 3.960 0.004 0.000 0.239 63 G HA3 0.050 4.012 3.960 0.004 0.000 0.239 63 G C 0.140 174.865 174.900 -0.291 0.000 0.982 63 G CA 0.263 45.009 45.100 -0.591 0.000 0.650 63 G HN 1.630 nan 8.290 nan 0.000 0.527 64 A N -0.382 122.286 122.820 -0.252 0.000 2.279 64 A HA 0.834 5.156 4.320 0.004 0.000 0.303 64 A C 0.193 177.758 177.584 -0.032 0.000 1.108 64 A CA -0.248 51.741 52.037 -0.081 0.000 0.830 64 A CB 1.106 20.051 19.000 -0.091 0.000 1.106 64 A HN 1.466 nan 8.150 nan 0.000 0.493 65 L N 2.394 123.626 121.223 0.016 0.000 2.349 65 L HA 0.581 4.923 4.340 0.004 0.000 0.275 65 L C 0.021 176.877 176.870 -0.022 0.000 1.115 65 L CA 0.312 55.206 54.840 0.089 0.000 0.820 65 L CB 1.001 43.074 42.059 0.024 0.000 1.135 65 L HN 0.858 nan 8.230 nan 0.000 0.445 66 V N 3.136 123.049 119.914 -0.001 0.000 3.167 66 V HA 0.786 4.909 4.120 0.004 0.000 0.310 66 V C -0.601 175.462 176.094 -0.051 0.000 1.207 66 V CA -0.821 61.444 62.300 -0.058 0.000 1.059 66 V CB 1.900 33.685 31.823 -0.064 0.000 1.079 66 V HN 1.048 nan 8.190 nan 0.000 0.446 67 M N 0.361 119.908 119.600 -0.090 0.000 2.569 67 M HA 0.760 5.242 4.480 0.004 0.000 0.279 67 M C -1.435 174.813 176.300 -0.087 0.000 1.253 67 M CA -0.759 54.483 55.300 -0.097 0.000 0.867 67 M CB 2.635 35.143 32.600 -0.153 0.000 1.727 67 M HN 0.599 nan 8.290 nan 0.000 0.467 68 K N 1.848 122.203 120.400 -0.075 0.000 2.207 68 K HA 0.720 5.042 4.320 0.004 0.000 0.255 68 K C -1.341 175.220 176.600 -0.064 0.000 0.941 68 K CA -0.530 55.721 56.287 -0.060 0.000 0.825 68 K CB 2.546 35.021 32.500 -0.042 0.000 1.119 68 K HN 0.645 nan 8.250 nan 0.000 0.430 69 I N 3.155 123.699 120.570 -0.044 0.000 2.328 69 I HA 0.228 4.400 4.170 0.004 0.000 0.287 69 I C 0.909 177.032 176.117 0.010 0.000 1.012 69 I CA 0.018 61.309 61.300 -0.014 0.000 1.195 69 I CB 0.840 38.832 38.000 -0.014 0.000 1.350 69 I HN 0.974 nan 8.210 nan 0.000 0.464 70 G N 6.473 115.278 108.800 0.008 0.000 2.583 70 G HA2 -0.357 3.605 3.960 0.004 0.000 0.292 70 G HA3 -0.357 3.605 3.960 0.004 0.000 0.292 70 G C 0.199 175.097 174.900 -0.004 0.000 1.203 70 G CA 0.395 45.499 45.100 0.007 0.000 0.987 70 G HN 0.732 nan 8.290 nan 0.000 0.554 71 N N 1.346 120.047 118.700 0.001 0.000 2.378 71 N HA 0.447 5.189 4.740 0.004 0.000 0.243 71 N C 0.690 176.200 175.510 -0.001 0.000 1.137 71 N CA 0.597 53.645 53.050 -0.003 0.000 0.862 71 N CB 0.755 39.241 38.487 -0.002 0.000 1.116 71 N HN 0.821 nan 8.380 nan 0.000 0.499 72 S N -0.898 114.802 115.700 -0.001 0.000 2.617 72 S HA 0.426 4.898 4.470 0.004 0.000 0.259 72 S C 1.065 175.662 174.600 -0.005 0.000 1.301 72 S CA -0.657 57.544 58.200 0.001 0.000 0.984 72 S CB 0.697 63.899 63.200 0.003 0.000 0.954 72 S HN 0.189 nan 8.310 nan 0.000 0.572 73 G N 0.466 109.265 108.800 -0.001 0.000 2.651 73 G HA2 0.439 4.402 3.960 0.004 0.000 0.260 73 G HA3 0.439 4.402 3.960 0.004 0.000 0.260 73 G C 0.252 175.143 174.900 -0.016 0.000 1.216 73 G CA -0.177 44.920 45.100 -0.004 0.000 0.913 73 G HN 1.121 nan 8.290 nan 0.000 0.535 74 T N -1.970 112.569 114.554 -0.025 0.000 2.856 74 T HA 0.493 4.845 4.350 0.004 0.000 0.306 74 T C 0.034 174.709 174.700 -0.043 0.000 1.062 74 T CA -0.077 61.998 62.100 -0.042 0.000 1.083 74 T CB 0.893 69.728 68.868 -0.056 0.000 0.984 74 T HN 0.305 nan 8.240 nan 0.000 0.542 75 I N 2.304 122.835 120.570 -0.065 0.000 2.569 75 I HA 0.372 4.544 4.170 0.004 0.000 0.290 75 I C -2.592 173.455 176.117 -0.116 0.000 1.088 75 I CA -2.922 58.336 61.300 -0.070 0.000 1.047 75 I CB 2.743 40.700 38.000 -0.072 0.000 1.237 75 I HN 0.446 nan 8.210 nan 0.000 0.421 76 P HA 0.130 nan 4.420 nan 0.000 0.271 76 P C 0.249 177.436 177.300 -0.189 0.000 1.216 76 P CA -0.104 62.911 63.100 -0.142 0.000 0.771 76 P CB 1.213 32.831 31.700 -0.136 0.000 0.864 77 V N 1.374 121.179 119.914 -0.183 0.000 3.013 77 V HA 0.012 4.134 4.120 0.004 0.000 0.238 77 V C 1.029 177.021 176.094 -0.170 0.000 1.161 77 V CA 0.527 62.702 62.300 -0.208 0.000 1.170 77 V CB -0.932 30.780 31.823 -0.185 0.000 0.917 77 V HN 0.619 nan 8.190 nan 0.000 0.478 78 N N 0.643 119.250 118.700 -0.156 0.000 1.192 78 N HA -0.287 4.455 4.740 0.004 0.000 0.127 78 N C 1.508 176.905 175.510 -0.189 0.000 0.811 78 N CA 2.786 55.743 53.050 -0.155 0.000 0.897 78 N CB -1.392 37.023 38.487 -0.121 0.000 1.110 78 N HN 0.553 nan 8.380 nan 0.000 0.573 79 T N -1.994 112.468 114.554 -0.155 0.000 2.995 79 T HA 0.390 4.743 4.350 0.004 0.000 0.269 79 T C 0.990 175.619 174.700 -0.118 0.000 1.091 79 T CA 1.656 63.660 62.100 -0.160 0.000 1.128 79 T CB -0.218 68.581 68.868 -0.115 0.000 0.891 79 T HN 1.190 nan 8.240 nan 0.000 0.492 80 G N -0.060 108.681 108.800 -0.098 0.000 2.336 80 G HA2 0.431 4.393 3.960 0.004 0.000 0.300 80 G HA3 0.431 4.393 3.960 0.004 0.000 0.300 80 G C -2.191 172.668 174.900 -0.067 0.000 1.375 80 G CA -1.127 43.928 45.100 -0.074 0.000 0.885 80 G HN 0.355 nan 8.290 nan 0.000 0.599 81 L N -0.019 121.164 121.223 -0.067 0.000 2.346 81 L HA 0.697 5.040 4.340 0.004 0.000 0.276 81 L C -1.112 175.839 176.870 0.136 0.000 1.006 81 L CA -0.816 53.999 54.840 -0.041 0.000 0.817 81 L CB 2.274 44.144 42.059 -0.315 0.000 1.272 81 L HN 0.536 nan 8.230 nan 0.000 0.421 82 F N 3.684 123.683 119.950 0.082 0.000 2.382 82 F HA 0.443 4.973 4.527 0.005 0.000 0.361 82 F C 0.436 176.323 175.800 0.145 0.000 1.109 82 F CA -0.560 57.496 58.000 0.092 0.000 1.031 82 F CB 0.366 39.403 39.000 0.062 0.000 1.234 82 F HN 0.482 nan 8.300 nan 0.000 0.445 83 R N 3.532 123.881 120.500 -0.253 0.000 3.188 83 R HA -0.275 4.067 4.340 0.004 0.000 0.247 83 R C -1.338 175.022 176.300 0.100 0.000 0.918 83 R CA 0.794 56.781 56.100 -0.188 0.000 0.629 83 R CB -1.586 28.443 30.300 -0.452 0.000 1.087 83 R HN 0.733 nan 8.270 nan 0.000 0.462 84 W N 1.244 122.532 121.300 -0.021 0.000 2.469 84 W HA 0.497 5.159 4.660 0.004 0.000 0.320 84 W C -0.428 176.117 176.519 0.043 0.000 1.086 84 W CA -0.664 56.692 57.345 0.017 0.000 1.211 84 W CB 1.090 30.555 29.460 0.008 0.000 1.298 84 W HN -0.017 nan 8.180 nan 0.000 0.525 85 V N 6.217 125.844 119.914 -0.479 0.000 2.513 85 V HA 0.610 4.732 4.120 0.004 0.000 0.299 85 V C 0.504 175.824 176.094 -1.290 0.000 1.035 85 V CA -1.250 60.744 62.300 -0.510 0.000 0.889 85 V CB 0.822 32.502 31.823 -0.238 0.000 0.988 85 V HN 0.785 nan 8.190 nan 0.000 0.440 86 A N 6.506 128.636 122.820 -1.150 0.000 2.546 86 A HA 0.348 4.670 4.320 0.004 0.000 0.243 86 A C -0.574 176.703 177.584 -0.512 0.000 1.063 86 A CA -0.550 50.875 52.037 -1.021 0.000 0.757 86 A CB -0.106 18.621 19.000 -0.455 0.000 0.991 86 A HN 0.796 nan 8.150 nan 0.000 0.503 87 P HA -0.033 nan 4.420 nan 0.000 0.233 87 P C -0.040 177.193 177.300 -0.113 0.000 1.167 87 P CA 0.761 63.736 63.100 -0.207 0.000 0.770 87 P CB 0.243 31.858 31.700 -0.142 0.000 0.837 88 N N 0.081 118.728 118.700 -0.087 0.000 2.741 88 N HA 0.098 4.841 4.740 0.004 0.000 0.310 88 N C -0.309 175.200 175.510 -0.002 0.000 1.295 88 N CA -0.626 52.405 53.050 -0.031 0.000 0.893 88 N CB 0.261 38.742 38.487 -0.011 0.000 1.247 88 N HN -0.072 nan 8.380 nan 0.000 0.596 89 N N 0.548 119.255 118.700 0.013 0.000 3.034 89 N HA 0.223 4.965 4.740 0.004 0.000 0.265 89 N C -1.537 174.003 175.510 0.050 0.000 1.166 89 N CA -0.116 52.953 53.050 0.032 0.000 1.081 89 N CB 0.256 38.753 38.487 0.017 0.000 1.378 89 N HN 0.068 nan 8.380 nan 0.000 0.520 90 V N 2.247 122.214 119.914 0.089 0.000 2.709 90 V HA 0.439 4.561 4.120 0.004 0.000 0.308 90 V C -0.977 175.234 176.094 0.195 0.000 1.062 90 V CA -0.460 61.900 62.300 0.099 0.000 0.901 90 V CB 1.940 33.796 31.823 0.056 0.000 1.003 90 V HN 0.516 nan 8.190 nan 0.000 0.425 91 Q N 3.022 122.914 119.800 0.154 0.000 2.386 91 Q HA 0.671 5.013 4.340 0.004 0.000 0.274 91 Q C -0.649 175.416 176.000 0.108 0.000 1.011 91 Q CA 0.260 56.163 55.803 0.166 0.000 0.867 91 Q CB 2.248 31.041 28.738 0.091 0.000 1.409 91 Q HN 1.341 nan 8.270 nan 0.000 0.395 92 G N 0.956 109.821 108.800 0.109 0.000 2.353 92 G HA2 0.406 4.369 3.960 0.004 0.000 0.424 92 G HA3 0.406 4.369 3.960 0.004 0.000 0.424 92 G C -1.258 173.674 174.900 0.053 0.000 1.320 92 G CA -0.290 44.844 45.100 0.057 0.000 0.995 92 G HN 0.857 nan 8.290 nan 0.000 0.580 93 A N -0.291 122.534 122.820 0.008 0.000 2.546 93 A HA 0.525 4.848 4.320 0.004 0.000 0.243 93 A C 0.820 178.375 177.584 -0.048 0.000 1.063 93 A CA 0.202 52.221 52.037 -0.030 0.000 0.757 93 A CB -0.217 18.750 19.000 -0.055 0.000 0.991 93 A HN 1.025 nan 8.150 nan 0.000 0.503 94 I N 2.739 123.260 120.570 -0.082 0.000 2.452 94 I HA 0.087 4.260 4.170 0.004 0.000 0.287 94 I C 0.451 176.456 176.117 -0.187 0.000 1.079 94 I CA 0.406 61.633 61.300 -0.123 0.000 1.387 94 I CB 0.588 38.504 38.000 -0.141 0.000 1.404 94 I HN 0.556 nan 8.210 nan 0.000 0.522 95 T N 7.712 122.182 114.554 -0.139 0.000 2.829 95 T HA 0.556 4.908 4.350 0.004 0.000 0.282 95 T C -0.083 174.551 174.700 -0.110 0.000 0.990 95 T CA -0.486 61.534 62.100 -0.133 0.000 1.028 95 T CB 1.027 69.845 68.868 -0.083 0.000 0.951 95 T HN 0.276 nan 8.240 nan 0.000 0.460 96 L N 4.252 125.419 121.223 -0.094 0.000 2.309 96 L HA 0.698 5.040 4.340 0.004 0.000 0.282 96 L C -0.441 176.461 176.870 0.053 0.000 1.036 96 L CA -0.790 54.040 54.840 -0.016 0.000 0.806 96 L CB 1.116 43.187 42.059 0.021 0.000 1.220 96 L HN 0.487 nan 8.230 nan 0.000 0.429 97 I N 1.533 122.160 120.570 0.094 0.000 2.692 97 I HA 0.221 4.393 4.170 0.004 0.000 0.293 97 I C -1.278 174.983 176.117 0.239 0.000 1.200 97 I CA -0.758 60.632 61.300 0.149 0.000 1.036 97 I CB 2.391 40.446 38.000 0.091 0.000 1.258 97 I HN 0.397 nan 8.210 nan 0.000 0.421 98 Y N 4.930 125.340 120.300 0.183 0.000 2.393 98 Y HA 0.246 4.798 4.550 0.004 0.000 0.338 98 Y C 0.440 176.437 175.900 0.162 0.000 1.029 98 Y CA -0.069 58.143 58.100 0.187 0.000 1.239 98 Y CB 0.531 39.081 38.460 0.150 0.000 1.170 98 Y HN 0.533 nan 8.280 nan 0.000 0.515 99 N N 5.004 123.579 118.700 -0.208 0.000 2.452 99 N HA 0.135 4.877 4.740 0.004 0.000 0.266 99 N C -1.334 173.990 175.510 -0.310 0.000 1.175 99 N CA 0.612 53.547 53.050 -0.191 0.000 0.945 99 N CB 0.191 38.547 38.487 -0.219 0.000 1.063 99 N HN 0.773 nan 8.380 nan 0.000 0.472 100 D N 1.092 121.401 120.400 -0.151 0.000 2.710 100 D HA 0.228 4.871 4.640 0.004 0.000 0.276 100 D C -1.290 174.982 176.300 -0.048 0.000 1.267 100 D CA -0.480 53.357 54.000 -0.272 0.000 0.772 100 D CB 1.286 41.672 40.800 -0.690 0.000 1.299 100 D HN 0.083 nan 8.370 nan 0.000 0.421 101 V N 2.476 122.362 119.914 -0.047 0.000 2.508 101 V HA 0.305 4.427 4.120 0.004 0.000 0.281 101 V C -1.879 174.362 176.094 0.246 0.000 1.041 101 V CA -1.026 61.315 62.300 0.069 0.000 1.016 101 V CB 0.751 32.595 31.823 0.034 0.000 0.984 101 V HN 0.440 nan 8.190 nan 0.000 0.478 102 P HA 0.155 nan 4.420 nan 0.000 0.265 102 P C 1.066 178.474 177.300 0.180 0.000 1.187 102 P CA 1.493 64.721 63.100 0.214 0.000 0.766 102 P CB 0.520 32.273 31.700 0.087 0.000 0.820 103 G N 2.127 111.034 108.800 0.179 0.000 2.253 103 G HA2 -0.306 3.657 3.960 0.004 0.000 0.251 103 G HA3 -0.306 3.657 3.960 0.004 0.000 0.251 103 G C 0.909 175.914 174.900 0.175 0.000 0.998 103 G CA 0.671 45.855 45.100 0.139 0.000 0.621 103 G HN 0.668 nan 8.290 nan 0.000 0.524 104 T N -2.851 111.846 114.554 0.238 0.000 3.060 104 T HA 0.277 4.629 4.350 0.004 0.000 0.249 104 T C 1.716 176.521 174.700 0.175 0.000 1.079 104 T CA 1.005 63.203 62.100 0.162 0.000 1.013 104 T CB -0.109 68.820 68.868 0.102 0.000 0.975 104 T HN 0.293 nan 8.240 nan 0.000 0.518 105 Y N 2.379 122.725 120.300 0.076 0.000 2.651 105 Y HA 0.176 4.728 4.550 0.004 0.000 0.296 105 Y C 2.520 178.446 175.900 0.044 0.000 1.150 105 Y CA 0.342 58.487 58.100 0.075 0.000 1.348 105 Y CB -0.806 37.690 38.460 0.060 0.000 0.983 105 Y HN 0.419 nan 8.280 nan 0.000 0.555 106 G N -0.000 108.904 108.800 0.173 0.000 2.448 106 G HA2 -0.247 3.716 3.960 0.004 0.000 0.219 106 G HA3 -0.247 3.716 3.960 0.004 0.000 0.219 106 G C 1.542 176.481 174.900 0.066 0.000 1.127 106 G CA 0.872 46.031 45.100 0.100 0.000 0.766 106 G HN 0.365 nan 8.290 nan 0.000 0.552 107 N N 1.106 119.846 118.700 0.066 0.000 2.494 107 N HA -0.016 4.726 4.740 0.004 0.000 0.182 107 N C -0.071 175.450 175.510 0.019 0.000 1.076 107 N CA 0.260 53.334 53.050 0.040 0.000 0.908 107 N CB -0.021 38.495 38.487 0.049 0.000 0.967 107 N HN 0.218 nan 8.380 nan 0.000 0.449 108 N N 0.886 119.596 118.700 0.016 0.000 2.530 108 N HA 0.182 4.925 4.740 0.004 0.000 0.277 108 N C 0.146 175.616 175.510 -0.065 0.000 1.168 108 N CA -0.079 52.949 53.050 -0.036 0.000 0.979 108 N CB 1.274 39.700 38.487 -0.101 0.000 1.141 108 N HN 0.104 nan 8.380 nan 0.000 0.459 109 S N -1.016 114.630 115.700 -0.091 0.000 2.661 109 S HA 0.917 5.390 4.470 0.004 0.000 0.285 109 S C 0.224 174.743 174.600 -0.136 0.000 1.138 109 S CA -0.192 57.952 58.200 -0.093 0.000 0.855 109 S CB 1.676 64.848 63.200 -0.047 0.000 1.136 109 S HN 0.933 nan 8.310 nan 0.000 0.484 110 G N 0.307 109.041 108.800 -0.110 0.000 2.698 110 G HA2 0.361 4.323 3.960 0.004 0.000 0.225 110 G HA3 0.361 4.323 3.960 0.004 0.000 0.225 110 G C -0.290 174.479 174.900 -0.218 0.000 1.345 110 G CA 0.104 45.139 45.100 -0.108 0.000 0.871 110 G HN 2.476 nan 8.290 nan 0.000 0.540 111 S N -1.742 113.821 115.700 -0.230 0.000 2.595 111 S HA 0.752 5.224 4.470 0.004 0.000 0.270 111 S C -1.269 173.185 174.600 -0.244 0.000 1.145 111 S CA -0.828 57.187 58.200 -0.308 0.000 0.825 111 S CB 1.622 64.756 63.200 -0.111 0.000 1.107 111 S HN 1.539 nan 8.310 nan 0.000 0.461 112 F N 1.544 121.540 119.950 0.076 0.000 2.480 112 F HA 0.761 5.290 4.527 0.002 0.000 0.329 112 F C 0.923 176.753 175.800 0.050 0.000 1.091 112 F CA -0.982 57.051 58.000 0.055 0.000 0.972 112 F CB 1.952 40.996 39.000 0.072 0.000 1.150 112 F HN 0.744 nan 8.300 nan 0.000 0.467 113 S N 1.873 117.703 115.700 0.216 0.000 2.537 113 S HA 0.779 5.252 4.470 0.004 0.000 0.275 113 S C -1.009 173.659 174.600 0.112 0.000 1.272 113 S CA -0.347 57.919 58.200 0.111 0.000 1.050 113 S CB 0.543 63.773 63.200 0.052 0.000 0.961 113 S HN 0.434 nan 8.310 nan 0.000 0.496 114 V N 5.346 125.319 119.914 0.099 0.000 2.808 114 V HA 0.507 4.630 4.120 0.004 0.000 0.308 114 V C -0.730 175.434 176.094 0.117 0.000 1.099 114 V CA -1.069 61.320 62.300 0.149 0.000 0.920 114 V CB 2.227 34.231 31.823 0.301 0.000 1.014 114 V HN 0.905 nan 8.190 nan 0.000 0.425 115 N N 3.890 122.656 118.700 0.110 0.000 2.372 115 N HA 0.715 5.458 4.740 0.004 0.000 0.291 115 N C -1.244 174.371 175.510 0.176 0.000 1.024 115 N CA -0.336 52.779 53.050 0.107 0.000 0.873 115 N CB 2.721 41.234 38.487 0.044 0.000 1.206 115 N HN 0.555 nan 8.380 nan 0.000 0.486 116 I N 0.550 121.271 120.570 0.251 0.000 2.533 116 I HA 0.525 4.698 4.170 0.004 0.000 0.290 116 I C 0.320 176.532 176.117 0.157 0.000 1.056 116 I CA -0.818 60.596 61.300 0.191 0.000 1.057 116 I CB 2.356 40.480 38.000 0.205 0.000 1.240 116 I HN 0.406 nan 8.210 nan 0.000 0.423 117 G N 4.235 113.096 108.800 0.101 0.000 2.659 117 G HA2 0.527 4.489 3.960 0.004 0.000 0.296 117 G HA3 0.527 4.489 3.960 0.004 0.000 0.296 117 G C -1.436 173.502 174.900 0.064 0.000 1.369 117 G CA -0.712 44.436 45.100 0.080 0.000 0.937 117 G HN 0.432 nan 8.290 nan 0.000 0.485 118 K N 1.169 121.601 120.400 0.053 0.000 2.234 118 K HA 0.282 4.604 4.320 0.004 0.000 0.282 118 K C -0.519 176.089 176.600 0.014 0.000 1.039 118 K CA -0.482 55.829 56.287 0.040 0.000 0.928 118 K CB 1.183 33.697 32.500 0.024 0.000 1.039 118 K HN 0.490 nan 8.250 nan 0.000 0.470 119 D N 1.569 121.970 120.400 0.001 0.000 2.529 119 D HA 0.021 4.663 4.640 0.004 0.000 0.273 119 D C 0.055 176.341 176.300 -0.023 0.000 1.197 119 D CA -0.402 53.581 54.000 -0.028 0.000 1.070 119 D CB 0.887 41.643 40.800 -0.073 0.000 1.134 119 D HN 0.470 nan 8.370 nan 0.000 0.590 120 Q N -0.213 119.569 119.800 -0.030 0.000 2.293 120 Q HA 0.409 4.752 4.340 0.004 0.000 0.251 120 Q C -0.770 175.214 176.000 -0.026 0.000 0.930 120 Q CA -0.339 55.450 55.803 -0.024 0.000 0.893 120 Q CB 1.099 29.826 28.738 -0.019 0.000 1.215 120 Q HN 0.462 nan 8.270 nan 0.000 0.425 121 S N 0.000 115.686 115.700 -0.024 0.000 2.498 121 S HA 0.000 4.472 4.470 0.004 0.000 0.327 121 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 121 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517