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 2rtr_1_D DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK V 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.705 177.584 0.202 0.000 1.274 13 A CA 0.000 52.273 52.037 0.394 0.000 0.836 13 A CB 0.000 19.140 19.000 0.232 0.000 0.831 14 E N -1.951 118.321 120.200 0.119 0.000 4.084 14 E HA -0.320 nan 4.350 nan 0.000 0.203 14 E C 0.598 177.197 176.600 -0.002 0.000 1.440 14 E CA 0.478 56.916 56.400 0.064 0.000 2.282 14 E CB -0.300 29.436 29.700 0.060 0.000 2.102 14 E HN 0.399 8.840 8.360 0.134 0.000 0.497 15 A N 0.211 123.020 122.820 -0.018 0.000 2.264 15 A HA -0.082 nan 4.320 nan 0.000 0.207 15 A C 1.449 178.970 177.584 -0.105 0.000 1.196 15 A CA 1.059 53.052 52.037 -0.073 0.000 0.778 15 A CB -0.543 18.429 19.000 -0.047 0.000 0.779 15 A HN 0.358 8.511 8.150 0.004 0.000 0.483 16 G N -1.122 107.644 108.800 -0.056 0.000 2.516 16 G HA2 -0.345 nan 3.960 nan 0.000 0.221 16 G HA3 -0.345 nan 3.960 nan 0.000 0.221 16 G C 0.762 175.640 174.900 -0.036 0.000 1.107 16 G CA 1.591 46.707 45.100 0.026 0.000 0.747 16 G HN -0.396 7.776 8.290 -0.011 0.111 0.567 17 I N 0.307 120.650 120.570 -0.377 0.000 2.439 17 I HA -0.324 nan 4.170 nan 0.000 0.251 17 I C -0.104 175.984 176.117 -0.048 0.000 1.139 17 I CA 2.277 63.365 61.300 -0.352 0.000 1.438 17 I CB -0.012 37.531 38.000 -0.761 0.000 1.085 17 I HN -0.719 7.165 8.210 -0.451 0.056 0.427 18 T N 2.023 116.480 114.554 -0.162 0.000 2.908 18 T HA -0.169 nan 4.350 nan 0.000 0.301 18 T C -0.421 174.198 174.700 -0.135 0.000 1.019 18 T CA 2.778 64.784 62.100 -0.157 0.000 1.152 18 T CB -0.466 68.309 68.868 -0.156 0.000 0.966 18 T HN -0.342 7.661 8.240 -0.202 0.116 0.540 19 G N 6.341 115.022 108.800 -0.199 0.000 2.352 19 G HA2 -0.064 nan 3.960 nan 0.000 0.283 19 G HA3 -0.064 nan 3.960 nan 0.000 0.283 19 G C -3.137 171.523 174.900 -0.399 0.000 1.308 19 G CA 0.561 45.470 45.100 -0.319 0.000 0.892 19 G HN 0.022 8.175 8.290 -0.228 0.000 0.504 20 T N 2.233 116.484 114.554 -0.506 0.000 2.770 20 T HA 0.710 nan 4.350 nan 0.000 0.283 20 T C -0.782 173.513 174.700 -0.676 0.000 0.988 20 T CA -0.318 61.475 62.100 -0.512 0.000 0.957 20 T CB 0.590 69.220 68.868 -0.396 0.000 0.930 20 T HN 0.009 7.935 8.240 -0.523 0.000 0.443 21 W N 5.404 126.381 121.300 -0.539 0.000 2.736 21 W HA 0.541 nan 4.660 nan 0.000 0.355 21 W C -1.722 174.584 176.519 -0.355 0.000 1.102 21 W CA -1.990 55.220 57.345 -0.225 0.000 1.164 21 W CB 3.555 33.068 29.460 0.089 0.000 1.422 21 W HN 1.017 9.033 8.180 -0.273 0.000 0.572 22 Y N -2.525 118.101 120.300 0.544 0.000 2.492 22 Y HA 0.359 nan 4.550 nan 0.000 0.346 22 Y C -1.538 174.599 175.900 0.396 0.000 0.997 22 Y CA -1.421 56.916 58.100 0.393 0.000 1.025 22 Y CB 3.416 41.991 38.460 0.193 0.000 1.263 22 Y HN 0.894 9.626 8.280 0.754 0.000 0.454 23 N N 1.320 120.242 118.700 0.371 0.000 2.671 23 N HA 0.537 nan 4.740 nan 0.000 0.303 23 N C 1.631 177.176 175.510 0.059 0.000 1.277 23 N CA -2.036 50.997 53.050 -0.029 0.000 0.933 23 N CB 1.562 39.772 38.487 -0.463 0.000 1.190 23 N HN -0.210 8.408 8.380 0.396 0.000 0.600 24 Q N -1.230 118.566 119.800 -0.008 0.000 2.135 24 Q HA -0.204 nan 4.340 nan 0.000 0.204 24 Q C 0.640 176.671 176.000 0.051 0.000 0.981 24 Q CA 2.617 58.440 55.803 0.033 0.000 0.856 24 Q CB -0.627 28.123 28.738 0.022 0.000 0.902 24 Q HN 0.253 8.470 8.270 -0.089 0.000 0.425 25 L N -2.805 118.455 121.223 0.061 0.000 2.599 25 L HA 0.114 nan 4.340 nan 0.000 0.230 25 L C 0.888 177.814 176.870 0.093 0.000 1.141 25 L CA -0.497 54.387 54.840 0.073 0.000 0.877 25 L CB -0.241 41.867 42.059 0.081 0.000 1.009 25 L HN -0.737 7.688 8.230 0.054 -0.163 0.447 26 G N -2.128 106.742 108.800 0.117 0.000 2.176 26 G HA2 -0.406 nan 3.960 nan 0.000 0.253 26 G HA3 -0.406 nan 3.960 nan 0.000 0.253 26 G C 0.160 175.171 174.900 0.184 0.000 0.979 26 G CA 0.245 45.426 45.100 0.135 0.000 0.641 26 G HN -0.264 8.023 8.290 0.118 0.073 0.530 27 S N 2.799 118.616 115.700 0.195 0.000 2.579 27 S HA 0.289 nan 4.470 nan 0.000 0.275 27 S C -0.588 174.080 174.600 0.114 0.000 1.345 27 S CA 1.395 59.687 58.200 0.153 0.000 1.031 27 S CB 0.564 63.905 63.200 0.236 0.000 0.892 27 S HN -0.380 8.283 8.310 0.196 -0.236 0.529 28 T N 3.627 118.125 114.554 -0.093 0.000 2.893 28 T HA 0.746 nan 4.350 nan 0.000 0.291 28 T C -2.353 172.142 174.700 -0.340 0.000 1.028 28 T CA -0.420 61.581 62.100 -0.165 0.000 0.995 28 T CB 2.851 71.647 68.868 -0.120 0.000 1.051 28 T HN 0.399 8.534 8.240 -0.176 0.000 0.470 29 F N 4.630 124.277 119.950 -0.505 0.000 2.585 29 F HA 0.836 nan 4.527 nan 0.000 0.319 29 F C -3.132 172.457 175.800 -0.352 0.000 1.165 29 F CA -1.850 55.832 58.000 -0.529 0.000 0.949 29 F CB 3.243 41.817 39.000 -0.710 0.000 1.218 29 F HN 0.610 8.770 8.300 -0.235 0.000 0.453 30 I N 7.305 127.576 120.570 -0.498 0.000 2.362 30 I HA 0.673 nan 4.170 nan 0.000 0.289 30 I C -2.401 173.355 176.117 -0.602 0.000 0.994 30 I CA -1.083 59.923 61.300 -0.490 0.000 1.158 30 I CB 1.106 38.936 38.000 -0.282 0.000 1.315 30 I HN 0.742 8.759 8.210 -0.320 0.000 0.451 31 V N 8.302 127.808 119.914 -0.679 0.000 2.962 31 V HA 0.699 nan 4.120 nan 0.000 0.313 31 V C -2.197 173.684 176.094 -0.355 0.000 1.099 31 V CA -2.136 59.811 62.300 -0.588 0.000 0.971 31 V CB 4.746 35.989 31.823 -0.966 0.000 1.028 31 V HN 0.745 8.580 8.190 -0.591 0.000 0.430 32 T N 8.619 123.017 114.554 -0.260 0.000 2.792 32 T HA 0.614 nan 4.350 nan 0.000 0.280 32 T C -2.000 172.601 174.700 -0.166 0.000 0.990 32 T CA -0.978 61.012 62.100 -0.183 0.000 0.960 32 T CB 2.020 70.813 68.868 -0.125 0.000 0.939 32 T HN 0.711 8.805 8.240 -0.244 0.000 0.439 33 A N 7.519 130.228 122.820 -0.186 0.000 2.249 33 A HA 0.696 nan 4.320 nan 0.000 0.314 33 A C -0.759 176.832 177.584 0.011 0.000 1.290 33 A CA -1.958 49.973 52.037 -0.176 0.000 0.893 33 A CB 1.178 19.853 19.000 -0.542 0.000 1.165 33 A HN 0.410 8.444 8.150 -0.194 0.000 0.530 34 G N 1.451 110.334 108.800 0.139 0.000 2.467 34 G HA2 0.033 nan 3.960 nan 0.000 0.257 34 G HA3 0.033 nan 3.960 nan 0.000 0.257 34 G C 0.438 175.441 174.900 0.171 0.000 1.227 34 G CA -0.774 44.395 45.100 0.114 0.000 0.835 34 G HN 0.337 8.632 8.290 0.183 0.105 0.556 35 A N 2.453 125.328 122.820 0.092 0.000 1.986 35 A HA -0.246 nan 4.320 nan 0.000 0.220 35 A C 0.499 178.101 177.584 0.029 0.000 1.171 35 A CA 2.840 54.924 52.037 0.078 0.000 0.640 35 A CB -0.440 18.581 19.000 0.035 0.000 0.811 35 A HN 0.569 8.753 8.150 0.057 0.000 0.451 36 D N -3.238 117.157 120.400 -0.008 0.000 2.358 36 D HA 0.040 nan 4.640 nan 0.000 0.224 36 D C -0.379 175.812 176.300 -0.182 0.000 1.123 36 D CA -0.452 53.502 54.000 -0.076 0.000 0.833 36 D CB -0.089 40.685 40.800 -0.044 0.000 0.946 36 D HN -0.227 8.121 8.370 0.016 0.032 0.505 37 G N -2.363 106.238 108.800 -0.332 0.000 2.179 37 G HA2 -0.349 nan 3.960 nan 0.000 0.220 37 G HA3 -0.349 nan 3.960 nan 0.000 0.220 37 G C -1.905 172.903 174.900 -0.153 0.000 0.990 37 G CA 0.065 44.789 45.100 -0.626 0.000 0.646 37 G HN -0.204 7.913 8.290 -0.194 0.057 0.517 38 A N -0.668 122.198 122.820 0.077 0.000 2.316 38 A HA 0.739 nan 4.320 nan 0.000 0.284 38 A C -1.726 175.989 177.584 0.218 0.000 1.115 38 A CA -1.013 51.101 52.037 0.127 0.000 0.812 38 A CB 1.524 20.566 19.000 0.069 0.000 1.064 38 A HN -0.509 7.686 8.150 0.076 0.000 0.489 39 L N 0.898 122.212 121.223 0.153 0.000 2.381 39 L HA 0.687 nan 4.340 nan 0.000 0.274 39 L C -1.179 175.700 176.870 0.015 0.000 0.988 39 L CA -1.017 53.863 54.840 0.067 0.000 0.824 39 L CB 2.578 44.685 42.059 0.080 0.000 1.263 39 L HN 0.220 8.460 8.230 0.134 0.070 0.410 40 T N -0.472 114.051 114.554 -0.051 0.000 2.916 40 T HA 0.785 nan 4.350 nan 0.000 0.305 40 T C -1.431 173.202 174.700 -0.112 0.000 1.119 40 T CA -1.882 60.188 62.100 -0.051 0.000 1.008 40 T CB 3.603 72.452 68.868 -0.031 0.000 1.129 40 T HN 0.413 8.599 8.240 -0.090 0.000 0.480 41 G N 0.949 109.693 108.800 -0.093 0.000 2.360 41 G HA2 0.451 nan 3.960 nan 0.000 0.276 41 G HA3 0.451 nan 3.960 nan 0.000 0.276 41 G C -2.810 172.057 174.900 -0.055 0.000 1.256 41 G CA 1.155 46.178 45.100 -0.128 0.000 0.890 41 G HN -0.297 7.964 8.290 -0.049 0.000 0.486 42 T N -3.204 111.318 114.554 -0.053 0.000 2.906 42 T HA 0.906 nan 4.350 nan 0.000 0.295 42 T C -2.625 172.152 174.700 0.129 0.000 1.061 42 T CA -2.176 59.954 62.100 0.050 0.000 1.000 42 T CB 3.572 72.457 68.868 0.028 0.000 1.103 42 T HN 0.148 8.310 8.240 -0.131 0.000 0.486 43 Y N 0.700 121.068 120.300 0.113 0.000 2.425 43 Y HA 0.558 nan 4.550 nan 0.000 0.344 43 Y C -2.928 173.162 175.900 0.317 0.000 0.969 43 Y CA -1.931 56.282 58.100 0.188 0.000 1.052 43 Y CB 3.967 42.513 38.460 0.143 0.000 1.215 43 Y HN 0.885 9.260 8.280 0.339 0.109 0.451 44 E N 7.204 127.508 120.200 0.173 0.000 2.220 44 E HA 0.438 nan 4.350 nan 0.000 0.256 44 E C -2.227 174.543 176.600 0.284 0.000 0.881 44 E CA -1.688 54.891 56.400 0.299 0.000 0.766 44 E CB 3.202 32.979 29.700 0.129 0.000 1.187 44 E HN 0.486 8.687 8.360 -0.265 0.000 0.419 45 S N 6.536 122.551 115.700 0.524 0.000 2.617 45 S HA 0.345 nan 4.470 nan 0.000 0.283 45 S C -0.661 174.073 174.600 0.223 0.000 1.189 45 S CA -1.713 56.735 58.200 0.414 0.000 1.036 45 S CB 1.271 64.661 63.200 0.315 0.000 1.014 45 S HN 0.324 9.020 8.310 0.644 0.000 0.522 46 A N 3.989 126.902 122.820 0.155 0.000 2.390 46 A HA 0.366 nan 4.320 nan 0.000 0.232 46 A C -0.526 177.084 177.584 0.043 0.000 1.233 46 A CA -0.362 51.731 52.037 0.094 0.000 0.907 46 A CB 0.973 20.029 19.000 0.093 0.000 0.967 46 A HN 0.076 8.334 8.150 0.181 0.000 0.512 47 V N -5.036 114.879 119.914 0.002 0.000 3.049 47 V HA 0.384 nan 4.120 nan 0.000 0.309 47 V C -0.393 175.598 176.094 -0.172 0.000 1.148 47 V CA -1.544 60.718 62.300 -0.064 0.000 0.990 47 V CB 2.133 33.919 31.823 -0.063 0.000 1.039 47 V HN -0.725 7.410 8.190 0.014 0.063 0.430 48 G N 1.650 110.351 108.800 -0.166 0.000 2.725 48 G HA2 -0.418 nan 3.960 nan 0.000 0.220 48 G HA3 -0.418 nan 3.960 nan 0.000 0.220 48 G C -1.409 173.379 174.900 -0.185 0.000 1.357 48 G CA -0.484 44.480 45.100 -0.227 0.000 0.866 48 G HN 0.018 8.242 8.290 -0.109 0.000 0.548 49 N N 2.338 120.921 118.700 -0.196 0.000 2.671 49 N HA -0.092 nan 4.740 nan 0.000 0.274 49 N C -1.722 173.734 175.510 -0.090 0.000 1.188 49 N CA -0.384 52.605 53.050 -0.102 0.000 1.065 49 N CB -1.503 36.937 38.487 -0.078 0.000 1.415 49 N HN 0.061 8.306 8.380 -0.227 0.000 0.511 50 A N 2.479 125.293 122.820 -0.009 0.000 2.488 50 A HA 0.260 nan 4.320 nan 0.000 0.298 50 A C -1.874 175.861 177.584 0.253 0.000 1.044 50 A CA -0.355 51.790 52.037 0.181 0.000 0.693 50 A CB 2.786 21.783 19.000 -0.005 0.000 1.272 50 A HN -0.302 7.812 8.150 -0.011 0.029 0.402 51 E N 3.922 124.353 120.200 0.384 0.000 2.448 51 E HA 0.174 nan 4.350 nan 0.000 0.288 51 E C -1.409 175.275 176.600 0.141 0.000 0.936 51 E CA 0.269 56.793 56.400 0.208 0.000 0.809 51 E CB 1.352 31.128 29.700 0.126 0.000 1.408 51 E HN 0.355 9.094 8.360 0.631 0.000 0.393 52 S N 1.716 117.484 115.700 0.112 0.000 4.019 52 S HA -0.258 nan 4.470 nan 0.000 0.635 52 S C -1.560 173.066 174.600 0.042 0.000 1.684 52 S CA 0.100 58.321 58.200 0.035 0.000 2.024 52 S CB 0.274 63.483 63.200 0.015 0.000 0.327 52 S HN 0.172 8.581 8.310 0.164 0.000 1.588 53 R N 1.343 121.811 120.500 -0.053 0.000 2.573 53 R HA 0.501 nan 4.340 nan 0.000 0.272 53 R C -0.918 175.234 176.300 -0.246 0.000 1.009 53 R CA -0.393 55.717 56.100 0.016 0.000 1.059 53 R CB 1.596 31.916 30.300 0.034 0.000 1.112 53 R HN 0.072 8.314 8.270 -0.047 0.000 0.517 54 Y N -2.765 117.640 120.300 0.175 0.000 2.524 54 Y HA 0.212 nan 4.550 nan 0.000 0.347 54 Y C -0.738 175.191 175.900 0.048 0.000 1.005 54 Y CA -1.449 56.709 58.100 0.096 0.000 1.025 54 Y CB 3.525 42.014 38.460 0.049 0.000 1.275 54 Y HN 0.510 8.919 8.280 0.373 0.094 0.460 55 V N 1.856 121.857 119.914 0.145 0.000 2.686 55 V HA 0.363 nan 4.120 nan 0.000 0.295 55 V C -1.085 175.047 176.094 0.064 0.000 1.055 55 V CA 1.151 63.497 62.300 0.076 0.000 1.050 55 V CB -0.555 31.291 31.823 0.037 0.000 0.984 55 V HN 0.746 9.023 8.190 0.144 0.000 0.482 56 L N 2.845 124.105 121.223 0.062 0.000 2.354 56 L HA 0.957 nan 4.340 nan 0.000 0.264 56 L C -1.851 175.060 176.870 0.069 0.000 1.008 56 L CA -1.350 53.538 54.840 0.081 0.000 0.819 56 L CB 3.520 45.633 42.059 0.090 0.000 1.339 56 L HN 0.217 8.475 8.230 0.046 0.000 0.420 57 T N 2.037 116.661 114.554 0.117 0.000 2.933 57 T HA 0.721 nan 4.350 nan 0.000 0.305 57 T C -1.720 173.089 174.700 0.182 0.000 1.092 57 T CA -0.866 61.296 62.100 0.103 0.000 1.008 57 T CB 3.254 72.162 68.868 0.067 0.000 1.102 57 T HN 0.081 8.421 8.240 0.167 0.000 0.469 58 G N 3.311 112.216 108.800 0.175 0.000 2.634 58 G HA2 0.757 nan 3.960 nan 0.000 0.309 58 G HA3 0.757 nan 3.960 nan 0.000 0.309 58 G C -2.941 172.070 174.900 0.185 0.000 1.299 58 G CA 0.478 45.718 45.100 0.232 0.000 0.798 58 G HN 0.347 8.713 8.290 0.127 0.000 0.490 59 R N -2.866 117.760 120.500 0.209 0.000 2.740 59 R HA 0.996 nan 4.340 nan 0.000 0.273 59 R C -2.085 174.364 176.300 0.250 0.000 0.998 59 R CA -2.102 54.100 56.100 0.171 0.000 0.900 59 R CB 4.782 35.130 30.300 0.080 0.000 1.223 59 R HN 0.276 8.694 8.270 0.248 0.000 0.466 60 Y N -2.498 117.834 120.300 0.054 0.000 2.625 60 Y HA 0.573 nan 4.550 nan 0.000 0.338 60 Y C -2.154 173.769 175.900 0.039 0.000 1.123 60 Y CA -2.362 55.770 58.100 0.053 0.000 1.046 60 Y CB 2.219 40.696 38.460 0.029 0.000 1.299 60 Y HN 0.218 8.472 8.280 -0.043 0.000 0.464 61 D N 1.411 121.826 120.400 0.025 0.000 2.338 61 D HA 0.026 nan 4.640 nan 0.000 0.255 61 D C 0.396 176.611 176.300 -0.142 0.000 1.237 61 D CA -0.596 53.359 54.000 -0.076 0.000 0.883 61 D CB 0.494 41.325 40.800 0.052 0.000 1.087 61 D HN 0.117 8.622 8.370 0.225 0.000 0.485 62 S N 4.141 119.613 115.700 -0.380 0.000 2.593 62 S HA -0.006 nan 4.470 nan 0.000 0.217 62 S C -0.097 174.490 174.600 -0.022 0.000 0.966 62 S CA 0.633 58.695 58.200 -0.230 0.000 0.914 62 S CB 0.098 63.093 63.200 -0.341 0.000 0.776 62 S HN -0.139 7.921 8.310 -0.416 0.000 0.523 63 A N 2.526 125.340 122.820 -0.011 0.000 3.355 63 A HA 0.321 nan 4.320 nan 0.000 0.290 63 A C -2.611 174.998 177.584 0.041 0.000 0.973 63 A CA -1.622 50.426 52.037 0.020 0.000 0.933 63 A CB 0.147 19.146 19.000 -0.002 0.000 1.138 63 A HN -0.416 7.921 8.150 -0.035 -0.208 0.490 64 P HA -0.019 nan 4.420 nan 0.000 0.273 64 P C -1.277 176.064 177.300 0.068 0.000 1.250 64 P CA -0.354 62.797 63.100 0.084 0.000 0.793 64 P CB 1.003 32.780 31.700 0.128 0.000 1.011 65 A N 0.280 123.137 122.820 0.062 0.000 2.445 65 A HA 0.029 nan 4.320 nan 0.000 0.242 65 A C 1.084 178.700 177.584 0.053 0.000 1.075 65 A CA -0.073 51.994 52.037 0.050 0.000 0.777 65 A CB 0.572 19.599 19.000 0.044 0.000 1.013 65 A HN 0.245 8.436 8.150 0.069 0.000 0.493 66 T N -2.371 112.209 114.554 0.044 0.000 2.995 66 T HA -0.093 nan 4.350 nan 0.000 0.269 66 T C -0.149 174.574 174.700 0.038 0.000 1.091 66 T CA 0.873 62.999 62.100 0.042 0.000 1.128 66 T CB -0.339 68.550 68.868 0.034 0.000 0.891 66 T HN 0.258 8.521 8.240 0.038 0.000 0.492 67 D N 0.957 121.378 120.400 0.035 0.000 2.372 67 D HA -0.031 nan 4.640 nan 0.000 0.243 67 D C 1.372 177.693 176.300 0.034 0.000 1.297 67 D CA -1.064 52.955 54.000 0.031 0.000 0.958 67 D CB 0.414 41.231 40.800 0.028 0.000 1.114 67 D HN -0.311 8.031 8.370 0.036 0.050 0.496 68 G N -3.612 105.206 108.800 0.030 0.000 3.352 68 G HA2 -0.132 nan 3.960 nan 0.000 0.236 68 G HA3 -0.132 nan 3.960 nan 0.000 0.236 68 G C -0.563 174.357 174.900 0.034 0.000 1.324 68 G CA -0.069 45.049 45.100 0.031 0.000 1.404 68 G HN 0.149 8.455 8.290 0.026 0.000 0.542 69 S N 1.321 117.046 115.700 0.043 0.000 2.610 69 S HA 0.138 nan 4.470 nan 0.000 0.273 69 S C 0.395 175.033 174.600 0.063 0.000 1.274 69 S CA 0.193 58.422 58.200 0.048 0.000 1.023 69 S CB 1.541 64.771 63.200 0.051 0.000 0.962 69 S HN -0.545 7.827 8.310 0.046 -0.035 0.523 70 G N 1.141 109.979 108.800 0.064 0.000 2.634 70 G HA2 0.069 nan 3.960 nan 0.000 0.255 70 G HA3 0.069 nan 3.960 nan 0.000 0.255 70 G C -1.022 173.962 174.900 0.140 0.000 1.205 70 G CA -0.320 44.830 45.100 0.085 0.000 0.884 70 G HN 0.013 8.402 8.290 0.055 -0.066 0.549 71 T N 3.826 118.512 114.554 0.220 0.000 2.753 71 T HA 0.161 nan 4.350 nan 0.000 0.297 71 T C -0.623 174.217 174.700 0.234 0.000 0.981 71 T CA 0.023 62.278 62.100 0.259 0.000 0.956 71 T CB 0.433 69.526 68.868 0.376 0.000 0.936 71 T HN 0.157 8.435 8.240 0.248 0.111 0.463 72 A N 7.858 130.787 122.820 0.181 0.000 2.477 72 A HA 0.609 nan 4.320 nan 0.000 0.246 72 A C -2.010 175.696 177.584 0.203 0.000 1.078 72 A CA 0.359 52.492 52.037 0.161 0.000 0.770 72 A CB 0.400 19.467 19.000 0.112 0.000 1.011 72 A HN 0.599 8.845 8.150 0.159 0.000 0.494 73 L N -2.676 118.672 121.223 0.208 0.000 2.600 73 L HA 1.005 nan 4.340 nan 0.000 0.257 73 L C -1.472 175.535 176.870 0.229 0.000 1.048 73 L CA -1.269 53.724 54.840 0.256 0.000 0.869 73 L CB 2.789 45.027 42.059 0.298 0.000 1.482 73 L HN 0.348 8.688 8.230 0.183 0.000 0.408 74 G N -3.616 105.351 108.800 0.278 0.000 2.632 74 G HA2 0.714 nan 3.960 nan 0.000 0.292 74 G HA3 0.714 nan 3.960 nan 0.000 0.292 74 G C -3.249 171.858 174.900 0.345 0.000 1.465 74 G CA 0.842 46.061 45.100 0.199 0.000 0.824 74 G HN 0.172 8.654 8.290 0.321 0.000 0.509 75 W N -1.973 119.392 121.300 0.109 0.000 3.074 75 W HA 0.787 nan 4.660 nan 0.000 0.332 75 W C -2.683 173.924 176.519 0.147 0.000 1.253 75 W CA -1.747 55.646 57.345 0.080 0.000 1.180 75 W CB 1.557 31.018 29.460 0.001 0.000 1.445 75 W HN 0.338 8.412 8.180 -0.177 0.000 0.573 76 T N 0.553 115.277 114.554 0.284 0.000 2.893 76 T HA 0.734 nan 4.350 nan 0.000 0.291 76 T C -1.948 172.837 174.700 0.141 0.000 1.028 76 T CA -0.535 61.647 62.100 0.136 0.000 0.995 76 T CB 2.683 71.573 68.868 0.037 0.000 1.051 76 T HN 0.539 8.983 8.240 0.340 0.000 0.470 77 V N 3.165 123.047 119.914 -0.054 0.000 2.482 77 V HA 0.567 nan 4.120 nan 0.000 0.295 77 V C -1.928 173.748 176.094 -0.698 0.000 1.026 77 V CA -0.741 61.319 62.300 -0.400 0.000 0.856 77 V CB 2.662 33.988 31.823 -0.828 0.000 1.001 77 V HN 0.653 8.792 8.190 -0.086 0.000 0.424 78 A N 5.913 128.456 122.820 -0.462 0.000 2.328 78 A HA 0.486 nan 4.320 nan 0.000 0.284 78 A C -0.162 177.157 177.584 -0.441 0.000 1.160 78 A CA -1.675 50.157 52.037 -0.341 0.000 0.818 78 A CB 1.160 20.089 19.000 -0.119 0.000 1.087 78 A HN 0.547 8.521 8.150 -0.294 0.000 0.504 79 W N 4.800 126.023 121.300 -0.128 0.000 1.496 79 W HA -0.033 nan 4.660 nan 0.000 0.422 79 W C -1.511 175.032 176.519 0.040 0.000 0.638 79 W CA -1.475 55.717 57.345 -0.254 0.000 2.105 79 W CB -0.671 28.573 29.460 -0.361 0.000 1.639 79 W HN 0.824 8.967 8.180 -0.061 0.000 0.304 80 K N 1.389 121.987 120.400 0.329 0.000 2.471 80 K HA 0.547 nan 4.320 nan 0.000 0.252 80 K C -2.004 174.750 176.600 0.257 0.000 0.938 80 K CA -0.914 55.525 56.287 0.253 0.000 0.796 80 K CB 2.571 35.122 32.500 0.085 0.000 1.161 80 K HN -0.366 7.981 8.250 0.276 0.068 0.425 81 N N 5.412 124.183 118.700 0.119 0.000 3.387 81 N HA 0.244 nan 4.740 nan 0.000 0.322 81 N C -0.605 174.782 175.510 -0.205 0.000 1.588 81 N CA -1.103 51.885 53.050 -0.104 0.000 0.778 81 N CB 0.707 38.983 38.487 -0.351 0.000 1.883 81 N HN 0.851 9.310 8.380 0.131 0.000 0.628 82 N N -1.662 116.769 118.700 -0.449 0.000 2.512 82 N HA -0.010 nan 4.740 nan 0.000 0.183 82 N C -0.048 175.032 175.510 -0.718 0.000 1.073 82 N CA 2.121 54.807 53.050 -0.607 0.000 0.911 82 N CB -0.431 37.566 38.487 -0.815 0.000 0.964 82 N HN 0.143 8.234 8.380 -0.481 0.000 0.447 83 Y N -2.740 117.545 120.300 -0.026 0.000 2.500 83 Y HA 0.053 nan 4.550 nan 0.000 0.284 83 Y C -0.007 175.910 175.900 0.029 0.000 1.118 83 Y CA 1.295 59.393 58.100 -0.004 0.000 1.241 83 Y CB 1.530 39.979 38.460 -0.017 0.000 1.171 83 Y HN -0.471 7.729 8.280 -0.471 -0.203 0.540 84 R N -3.211 117.393 120.500 0.172 0.000 2.740 84 R HA 0.271 nan 4.340 nan 0.000 0.273 84 R C -2.515 173.872 176.300 0.146 0.000 0.998 84 R CA -1.216 54.986 56.100 0.171 0.000 0.900 84 R CB 3.950 34.399 30.300 0.249 0.000 1.223 84 R HN 0.079 8.760 8.270 0.119 -0.339 0.466 85 N N 0.874 119.603 118.700 0.048 0.000 2.581 85 N HA 0.269 nan 4.740 nan 0.000 0.279 85 N C -0.921 174.452 175.510 -0.228 0.000 1.124 85 N CA -0.079 52.911 53.050 -0.100 0.000 0.833 85 N CB 1.081 39.425 38.487 -0.238 0.000 1.338 85 N HN 0.325 8.731 8.380 0.042 0.000 0.533 86 A N 2.153 124.921 122.820 -0.086 0.000 2.251 86 A HA 0.044 nan 4.320 nan 0.000 0.209 86 A C 0.134 177.696 177.584 -0.037 0.000 1.187 86 A CA -0.101 51.906 52.037 -0.051 0.000 0.823 86 A CB 0.584 19.574 19.000 -0.017 0.000 0.846 86 A HN 0.844 9.024 8.150 0.050 0.000 0.486 87 H N -2.926 116.197 119.070 0.089 0.000 2.677 87 H HA -0.477 nan 4.556 nan 0.000 0.321 87 H C -1.698 173.665 175.328 0.059 0.000 1.171 87 H CA 0.855 56.940 56.048 0.062 0.000 1.139 87 H CB -2.944 26.838 29.762 0.034 0.000 1.515 87 H HN 0.128 8.395 8.280 -0.425 -0.243 0.423 88 S N -2.569 113.223 115.700 0.153 0.000 2.615 88 S HA 0.756 nan 4.470 nan 0.000 0.269 88 S C -2.607 172.126 174.600 0.222 0.000 1.161 88 S CA -0.046 58.252 58.200 0.164 0.000 0.817 88 S CB 4.547 67.826 63.200 0.131 0.000 1.131 88 S HN -0.192 8.205 8.310 0.146 0.000 0.467 89 A N -0.281 122.625 122.820 0.144 0.000 2.488 89 A HA 0.795 nan 4.320 nan 0.000 0.298 89 A C -2.326 175.241 177.584 -0.028 0.000 1.044 89 A CA -0.634 51.390 52.037 -0.022 0.000 0.693 89 A CB 3.247 22.209 19.000 -0.065 0.000 1.272 89 A HN 0.451 8.665 8.150 0.106 0.000 0.402 90 T N 4.161 118.627 114.554 -0.148 0.000 2.855 90 T HA 0.770 nan 4.350 nan 0.000 0.281 90 T C -1.152 173.282 174.700 -0.444 0.000 1.007 90 T CA -1.093 60.794 62.100 -0.355 0.000 1.009 90 T CB 2.041 70.502 68.868 -0.678 0.000 0.983 90 T HN 0.576 8.618 8.240 -0.330 0.000 0.455 91 T N 1.017 115.322 114.554 -0.415 0.000 2.807 91 T HA 0.768 nan 4.350 nan 0.000 0.279 91 T C -1.257 173.220 174.700 -0.371 0.000 0.993 91 T CA -2.430 59.509 62.100 -0.268 0.000 0.970 91 T CB 1.592 70.377 68.868 -0.138 0.000 0.950 91 T HN 0.496 8.511 8.240 -0.374 0.000 0.441 92 W N 3.766 124.696 121.300 -0.617 0.000 2.573 92 W HA 0.606 nan 4.660 nan 0.000 0.326 92 W C -1.546 174.667 176.519 -0.510 0.000 1.049 92 W CA -1.747 55.211 57.345 -0.645 0.000 1.220 92 W CB 3.139 31.789 29.460 -1.350 0.000 1.373 92 W HN 0.877 8.889 8.180 -0.280 0.000 0.507 93 S N 1.566 117.242 115.700 -0.041 0.000 2.561 93 S HA 0.722 nan 4.470 nan 0.000 0.303 93 S C -1.502 173.135 174.600 0.061 0.000 1.110 93 S CA -1.496 56.706 58.200 0.004 0.000 1.034 93 S CB 1.285 64.484 63.200 -0.001 0.000 1.010 93 S HN 0.648 8.965 8.310 0.012 0.000 0.482 94 G N 4.372 113.233 108.800 0.102 0.000 2.510 94 G HA2 0.654 nan 3.960 nan 0.000 0.277 94 G HA3 0.654 nan 3.960 nan 0.000 0.277 94 G C -3.453 171.539 174.900 0.153 0.000 1.223 94 G CA 0.741 45.921 45.100 0.133 0.000 0.887 94 G HN 0.516 8.874 8.290 0.112 0.000 0.485 95 Q N -3.082 116.817 119.800 0.165 0.000 2.340 95 Q HA 0.686 nan 4.340 nan 0.000 0.276 95 Q C -2.538 173.574 176.000 0.186 0.000 1.048 95 Q CA -1.868 54.040 55.803 0.176 0.000 0.832 95 Q CB 4.414 33.231 28.738 0.132 0.000 1.373 95 Q HN 0.193 8.562 8.270 0.165 0.000 0.409 96 Y N 2.762 123.105 120.300 0.072 0.000 2.310 96 Y HA 0.557 nan 4.550 nan 0.000 0.326 96 Y C -2.457 173.493 175.900 0.083 0.000 1.151 96 Y CA -1.007 57.119 58.100 0.043 0.000 1.195 96 Y CB 1.862 40.319 38.460 -0.004 0.000 1.210 96 Y HN 0.438 8.916 8.280 0.330 0.000 0.483 97 V N 7.790 127.319 119.914 -0.642 0.000 2.525 97 V HA 0.380 nan 4.120 nan 0.000 0.299 97 V C -1.142 174.529 176.094 -0.705 0.000 1.034 97 V CA -0.840 61.174 62.300 -0.477 0.000 0.863 97 V CB 2.436 34.160 31.823 -0.166 0.000 0.999 97 V HN 0.450 8.277 8.190 -0.606 0.000 0.423 98 G N 3.490 111.953 108.800 -0.562 0.000 2.509 98 G HA2 0.427 nan 3.960 nan 0.000 0.269 98 G HA3 0.427 nan 3.960 nan 0.000 0.269 98 G C -0.847 174.013 174.900 -0.065 0.000 1.416 98 G CA -1.118 43.838 45.100 -0.241 0.000 1.052 98 G HN 0.348 8.421 8.290 -0.362 0.000 0.542 99 G N -2.030 106.778 108.800 0.013 0.000 2.280 99 G HA2 -0.176 nan 3.960 nan 0.000 0.277 99 G HA3 -0.176 nan 3.960 nan 0.000 0.277 99 G C -0.310 174.606 174.900 0.027 0.000 1.288 99 G CA -0.553 44.557 45.100 0.018 0.000 1.075 99 G HN -0.057 8.262 8.290 0.049 0.000 0.480 100 A N 1.581 124.415 122.820 0.023 0.000 2.015 100 A HA -0.048 nan 4.320 nan 0.000 0.219 100 A C -0.153 177.447 177.584 0.026 0.000 1.163 100 A CA 1.459 53.509 52.037 0.022 0.000 0.646 100 A CB 0.158 19.168 19.000 0.018 0.000 0.806 100 A HN 0.247 8.409 8.150 0.019 0.000 0.448 101 E N -2.782 117.438 120.200 0.035 0.000 2.460 101 E HA 0.109 nan 4.350 nan 0.000 0.249 101 E C -1.672 174.975 176.600 0.078 0.000 0.962 101 E CA -1.446 54.987 56.400 0.054 0.000 0.787 101 E CB 0.301 30.032 29.700 0.053 0.000 1.341 101 E HN -0.437 7.909 8.360 0.030 0.032 0.407 102 A N 4.296 127.183 122.820 0.112 0.000 2.388 102 A HA 0.182 nan 4.320 nan 0.000 0.257 102 A C -1.186 176.627 177.584 0.380 0.000 1.095 102 A CA -0.019 52.126 52.037 0.180 0.000 0.791 102 A CB 1.012 20.200 19.000 0.312 0.000 1.029 102 A HN 0.287 8.491 8.150 0.090 0.000 0.489 103 R N -2.400 118.274 120.500 0.290 0.000 2.710 103 R HA 0.801 nan 4.340 nan 0.000 0.270 103 R C -2.016 174.383 176.300 0.166 0.000 1.021 103 R CA -1.574 54.745 56.100 0.366 0.000 0.889 103 R CB 3.513 33.956 30.300 0.239 0.000 1.243 103 R HN 0.434 8.726 8.270 0.037 0.000 0.464 104 I N 0.631 121.311 120.570 0.183 0.000 2.382 104 I HA 0.331 nan 4.170 nan 0.000 0.285 104 I C -1.751 174.538 176.117 0.286 0.000 1.007 104 I CA -1.212 60.182 61.300 0.157 0.000 1.142 104 I CB 1.616 39.613 38.000 -0.004 0.000 1.289 104 I HN 0.405 8.808 8.210 0.322 0.000 0.453 105 N N 9.300 128.129 118.700 0.215 0.000 2.422 105 N HA 0.548 nan 4.740 nan 0.000 0.266 105 N C -1.489 174.158 175.510 0.229 0.000 1.007 105 N CA 0.088 53.259 53.050 0.202 0.000 0.941 105 N CB 1.629 40.195 38.487 0.131 0.000 1.115 105 N HN 0.470 8.953 8.380 0.173 0.000 0.492 106 T N 0.566 115.289 114.554 0.281 0.000 2.883 106 T HA 0.722 nan 4.350 nan 0.000 0.296 106 T C -1.445 173.400 174.700 0.241 0.000 1.117 106 T CA -2.194 60.077 62.100 0.285 0.000 1.006 106 T CB 3.345 72.476 68.868 0.439 0.000 1.191 106 T HN 0.596 9.012 8.240 0.293 0.000 0.508 107 Q N 0.727 120.611 119.800 0.140 0.000 2.377 107 Q HA 0.851 nan 4.340 nan 0.000 0.271 107 Q C -1.467 174.523 176.000 -0.016 0.000 1.077 107 Q CA -1.352 54.447 55.803 -0.008 0.000 0.820 107 Q CB 4.510 33.211 28.738 -0.062 0.000 1.347 107 Q HN 0.417 8.758 8.270 0.119 0.000 0.444 108 W N -1.816 119.375 121.300 -0.180 0.000 2.962 108 W HA 0.894 nan 4.660 nan 0.000 0.341 108 W C -2.607 173.715 176.519 -0.329 0.000 1.155 108 W CA -2.374 54.719 57.345 -0.420 0.000 1.165 108 W CB 3.288 32.224 29.460 -0.874 0.000 1.435 108 W HN 0.891 8.543 8.180 -0.707 0.104 0.546 109 L N -0.184 121.057 121.223 0.029 0.000 2.381 109 L HA 0.681 nan 4.340 nan 0.000 0.274 109 L C -2.182 174.712 176.870 0.039 0.000 0.988 109 L CA -1.097 53.756 54.840 0.022 0.000 0.824 109 L CB 2.450 44.476 42.059 -0.055 0.000 1.263 109 L HN 0.380 8.554 8.230 -0.094 0.000 0.410 110 L N 5.732 127.025 121.223 0.118 0.000 2.316 110 L HA 0.670 nan 4.340 nan 0.000 0.280 110 L C -2.029 174.843 176.870 0.004 0.000 1.006 110 L CA -1.344 53.507 54.840 0.018 0.000 0.836 110 L CB 2.729 44.784 42.059 -0.006 0.000 1.221 110 L HN 0.617 8.945 8.230 0.164 0.000 0.418 111 T N 10.718 125.266 114.554 -0.010 0.000 2.794 111 T HA 0.524 nan 4.350 nan 0.000 0.280 111 T C -1.100 173.601 174.700 0.001 0.000 0.987 111 T CA -0.884 61.207 62.100 -0.015 0.000 0.993 111 T CB 1.643 70.500 68.868 -0.018 0.000 0.939 111 T HN 0.812 9.045 8.240 -0.011 0.000 0.449 112 S N 5.506 121.197 115.700 -0.015 0.000 2.525 112 S HA 0.564 nan 4.470 nan 0.000 0.290 112 S C 0.096 174.697 174.600 0.002 0.000 1.152 112 S CA -0.470 57.733 58.200 0.004 0.000 1.072 112 S CB 2.260 65.448 63.200 -0.021 0.000 1.027 112 S HN 0.208 8.495 8.310 -0.038 0.000 0.500 113 G N 2.858 111.678 108.800 0.033 0.000 2.343 113 G HA2 -0.097 nan 3.960 nan 0.000 0.254 113 G HA3 -0.097 nan 3.960 nan 0.000 0.254 113 G C -1.019 173.870 174.900 -0.018 0.000 1.277 113 G CA 0.562 45.670 45.100 0.013 0.000 0.909 113 G HN 0.170 8.505 8.290 0.075 0.000 0.502 114 T N -1.867 112.668 114.554 -0.031 0.000 2.864 114 T HA 0.352 nan 4.350 nan 0.000 0.289 114 T C -0.281 174.400 174.700 -0.030 0.000 1.082 114 T CA -1.286 60.788 62.100 -0.043 0.000 1.009 114 T CB 1.729 70.556 68.868 -0.069 0.000 1.234 114 T HN -0.369 7.855 8.240 -0.026 0.000 0.526 115 T N -1.857 112.682 114.554 -0.025 0.000 2.849 115 T HA 0.206 nan 4.350 nan 0.000 0.284 115 T C 1.616 176.319 174.700 0.005 0.000 1.004 115 T CA -1.260 60.835 62.100 -0.009 0.000 1.021 115 T CB 1.172 70.038 68.868 -0.002 0.000 1.013 115 T HN -0.080 8.142 8.240 -0.029 0.000 0.527 116 E N 1.622 121.832 120.200 0.016 0.000 2.130 116 E HA -0.273 nan 4.350 nan 0.000 0.196 116 E C 2.479 179.117 176.600 0.064 0.000 0.998 116 E CA 2.839 59.259 56.400 0.033 0.000 0.806 116 E CB -0.676 29.043 29.700 0.031 0.000 0.738 116 E HN 0.578 8.945 8.360 0.012 0.000 0.459 117 A N -0.953 121.907 122.820 0.067 0.000 1.948 117 A HA -0.186 nan 4.320 nan 0.000 0.220 117 A C 0.738 178.427 177.584 0.175 0.000 1.177 117 A CA 2.627 54.730 52.037 0.110 0.000 0.636 117 A CB -0.552 18.498 19.000 0.083 0.000 0.815 117 A HN 0.217 8.374 8.150 0.045 0.019 0.449 118 N N -4.086 114.657 118.700 0.072 0.000 2.214 118 N HA 0.136 nan 4.740 nan 0.000 0.214 118 N C 0.924 176.329 175.510 -0.176 0.000 1.132 118 N CA 0.041 53.062 53.050 -0.049 0.000 0.856 118 N CB 0.902 39.337 38.487 -0.088 0.000 1.020 118 N HN -0.542 7.718 8.380 0.035 0.141 0.509 119 A N 1.843 124.648 122.820 -0.025 0.000 1.940 119 A HA -0.201 nan 4.320 nan 0.000 0.219 119 A C 1.416 178.969 177.584 -0.053 0.000 1.176 119 A CA 3.665 55.682 52.037 -0.032 0.000 0.631 119 A CB -0.876 18.146 19.000 0.035 0.000 0.814 119 A HN 0.076 8.068 8.150 0.055 0.190 0.446 120 W N -4.213 117.083 121.300 -0.006 0.000 2.364 120 W HA -0.236 nan 4.660 nan 0.000 0.281 120 W C 0.346 176.860 176.519 -0.008 0.000 1.219 120 W CA 1.401 58.742 57.345 -0.008 0.000 1.220 120 W CB -0.735 28.720 29.460 -0.008 0.000 1.127 120 W HN -0.138 8.216 8.180 0.298 0.005 0.556 121 K N -0.993 118.730 120.400 -1.128 0.000 2.576 121 K HA 0.220 nan 4.320 nan 0.000 0.209 121 K C 0.766 177.069 176.600 -0.495 0.000 1.049 121 K CA -0.526 55.140 56.287 -1.034 0.000 1.140 121 K CB -0.283 31.175 32.500 -1.736 0.000 0.871 121 K HN -0.583 6.807 8.250 -1.193 0.144 0.479 122 S N -0.591 114.928 115.700 -0.302 0.000 2.527 122 S HA -0.065 nan 4.470 nan 0.000 0.222 122 S C -0.782 173.749 174.600 -0.114 0.000 0.985 122 S CA 2.032 60.126 58.200 -0.176 0.000 0.921 122 S CB 1.016 64.149 63.200 -0.113 0.000 0.772 122 S HN -0.148 7.862 8.310 -0.263 0.142 0.529 123 T N 3.428 117.921 114.554 -0.102 0.000 2.841 123 T HA 0.455 nan 4.350 nan 0.000 0.285 123 T C -1.305 173.364 174.700 -0.052 0.000 0.991 123 T CA -0.456 61.609 62.100 -0.058 0.000 0.966 123 T CB 2.038 70.878 68.868 -0.047 0.000 0.962 123 T HN -0.517 7.648 8.240 -0.126 0.000 0.438 124 L N 5.250 126.470 121.223 -0.006 0.000 2.334 124 L HA 0.525 nan 4.340 nan 0.000 0.275 124 L C -1.501 175.338 176.870 -0.051 0.000 1.036 124 L CA -0.733 54.116 54.840 0.015 0.000 0.807 124 L CB 2.372 44.519 42.059 0.147 0.000 1.231 124 L HN 0.475 8.717 8.230 0.020 0.000 0.438 125 V N 1.599 121.349 119.914 -0.272 0.000 2.735 125 V HA 0.712 nan 4.120 nan 0.000 0.310 125 V C -1.765 173.724 176.094 -1.008 0.000 1.061 125 V CA -2.020 59.945 62.300 -0.559 0.000 0.913 125 V CB 3.086 34.719 31.823 -0.316 0.000 1.005 125 V HN -0.036 8.019 8.190 -0.226 0.000 0.428 126 G N 4.962 112.702 108.800 -1.766 0.000 2.706 126 G HA2 0.391 nan 3.960 nan 0.000 0.307 126 G HA3 0.391 nan 3.960 nan 0.000 0.307 126 G C -3.607 170.531 174.900 -1.269 0.000 1.307 126 G CA 0.110 44.247 45.100 -1.604 0.000 0.790 126 G HN 0.081 7.295 8.290 -1.792 0.000 0.503 127 H N -4.863 113.842 119.070 -0.608 0.000 2.930 127 H HA 0.694 nan 4.556 nan 0.000 0.371 127 H C -1.838 173.630 175.328 0.233 0.000 1.169 127 H CA -2.130 53.819 56.048 -0.165 0.000 1.157 127 H CB 3.551 33.241 29.762 -0.120 0.000 1.789 127 H HN 0.042 7.890 8.280 -0.720 0.000 0.547 128 D N 0.747 121.365 120.400 0.364 0.000 2.819 128 D HA 0.412 nan 4.640 nan 0.000 0.232 128 D C -1.870 174.455 176.300 0.041 0.000 1.160 128 D CA -0.307 53.802 54.000 0.182 0.000 0.858 128 D CB 4.444 45.367 40.800 0.205 0.000 1.610 128 D HN -0.009 8.608 8.370 0.411 0.000 0.481 129 T N 3.086 117.561 114.554 -0.132 0.000 2.812 129 T HA 0.723 nan 4.350 nan 0.000 0.282 129 T C -1.597 172.978 174.700 -0.207 0.000 0.990 129 T CA -0.583 61.501 62.100 -0.026 0.000 0.960 129 T CB 1.812 70.728 68.868 0.080 0.000 0.948 129 T HN 0.257 8.681 8.240 -0.195 -0.301 0.438 130 F N 5.264 125.376 119.950 0.270 0.000 2.443 130 F HA 0.710 nan 4.527 nan 0.000 0.335 130 F C -0.775 175.339 175.800 0.524 0.000 1.104 130 F CA -1.583 56.639 58.000 0.371 0.000 1.013 130 F CB 2.565 41.758 39.000 0.322 0.000 1.136 130 F HN 0.651 9.167 8.300 0.360 0.000 0.470 131 T N -2.238 112.751 114.554 0.725 0.000 2.865 131 T HA 0.602 nan 4.350 nan 0.000 0.294 131 T C -0.141 174.840 174.700 0.468 0.000 1.119 131 T CA -1.701 60.761 62.100 0.604 0.000 1.007 131 T CB 3.284 72.348 68.868 0.326 0.000 1.225 131 T HN 0.842 9.484 8.240 0.670 0.000 0.515 132 K N 0.148 120.595 120.400 0.077 0.000 2.458 132 K HA 0.252 nan 4.320 nan 0.000 0.194 132 K C -0.099 176.573 176.600 0.120 0.000 1.024 132 K CA 0.391 56.612 56.287 -0.110 0.000 1.108 132 K CB -0.091 32.150 32.500 -0.432 0.000 0.846 132 K HN 0.422 8.703 8.250 0.051 0.000 0.518 133 V N 0.000 119.997 119.914 0.139 0.000 2.409 133 V HA 0.000 nan 4.120 nan 0.000 0.244 133 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 133 V CB 0.000 31.832 31.823 0.016 0.000 1.184 133 V HN 0.000 8.219 8.190 0.208 0.096 0.556