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 2bsq_1_H DATA FIRST_RESID 2 DATA SEQUENCE ASVVIRNLSE ATHNAIKFRA RAAGRSTEAE IRLILDNIAK AQQTVRLGSM DATA SEQUENCE LASIGQEIGG VELE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.584 177.584 0.001 0.000 1.274 2 A CA 0.000 52.037 52.037 0.000 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 S N -0.172 115.529 115.700 0.001 0.000 2.547 3 S HA 0.712 5.182 4.470 -0.001 0.000 0.281 3 S C -0.944 173.658 174.600 0.003 0.000 1.118 3 S CA -0.408 57.794 58.200 0.002 0.000 0.947 3 S CB 2.194 65.396 63.200 0.003 0.000 1.053 3 S HN 0.677 nan 8.310 nan 0.000 0.482 4 V N 2.888 122.805 119.914 0.004 0.000 2.808 4 V HA 0.568 4.687 4.120 -0.001 0.000 0.308 4 V C -0.893 175.206 176.094 0.008 0.000 1.099 4 V CA -0.693 61.610 62.300 0.005 0.000 0.920 4 V CB 2.191 34.017 31.823 0.004 0.000 1.014 4 V HN 0.638 nan 8.190 nan 0.000 0.425 5 V N 5.256 125.176 119.914 0.009 0.000 2.417 5 V HA 0.550 4.669 4.120 -0.001 0.000 0.291 5 V C -0.726 175.377 176.094 0.015 0.000 1.024 5 V CA -0.445 61.862 62.300 0.013 0.000 0.861 5 V CB 1.755 33.585 31.823 0.012 0.000 0.985 5 V HN 0.679 nan 8.190 nan 0.000 0.436 6 I N 6.021 126.603 120.570 0.020 0.000 2.355 6 I HA 0.536 4.705 4.170 -0.001 0.000 0.288 6 I C 0.366 176.502 176.117 0.031 0.000 0.999 6 I CA 0.145 61.459 61.300 0.024 0.000 1.163 6 I CB 1.247 39.262 38.000 0.025 0.000 1.316 6 I HN 0.536 nan 8.210 nan 0.000 0.454 7 R N 3.516 124.031 120.500 0.025 0.000 2.923 7 R HA 0.530 4.870 4.340 -0.001 0.000 0.252 7 R C 0.171 176.486 176.300 0.024 0.000 1.130 7 R CA -1.009 55.105 56.100 0.025 0.000 1.043 7 R CB 0.653 30.963 30.300 0.017 0.000 1.205 7 R HN 0.561 nan 8.270 nan 0.000 0.495 8 N N -0.015 118.697 118.700 0.019 0.000 2.708 8 N HA -0.196 4.544 4.740 -0.001 0.000 0.249 8 N C -0.894 174.630 175.510 0.024 0.000 1.097 8 N CA 0.057 53.117 53.050 0.017 0.000 0.710 8 N CB -0.501 37.994 38.487 0.013 0.000 1.032 8 N HN 0.238 nan 8.380 nan 0.000 0.551 9 L N 1.365 122.611 121.223 0.038 0.000 2.313 9 L HA 0.202 4.541 4.340 -0.001 0.000 0.282 9 L C 0.598 177.502 176.870 0.057 0.000 1.092 9 L CA 0.356 55.229 54.840 0.055 0.000 0.831 9 L CB 1.052 43.163 42.059 0.086 0.000 1.159 9 L HN 0.177 nan 8.230 nan 0.000 0.442 10 S N 5.273 121.002 115.700 0.048 0.000 3.184 10 S HA -0.066 4.403 4.470 -0.001 0.000 0.376 10 S C 0.448 175.084 174.600 0.061 0.000 1.163 10 S CA -0.128 58.096 58.200 0.042 0.000 1.314 10 S CB -0.445 62.776 63.200 0.035 0.000 0.962 10 S HN 0.625 nan 8.310 nan 0.000 0.543 11 E N 4.166 124.386 120.200 0.033 0.000 2.168 11 E HA 0.305 4.655 4.350 -0.001 0.000 0.254 11 E C 0.897 177.520 176.600 0.038 0.000 1.228 11 E CA 0.476 56.887 56.400 0.019 0.000 0.956 11 E CB 0.090 29.767 29.700 -0.039 0.000 1.031 11 E HN 0.809 nan 8.360 nan 0.000 0.441 12 A N 2.753 125.621 122.820 0.081 0.000 3.567 12 A HA -0.143 4.177 4.320 -0.001 0.000 0.204 12 A C 1.791 179.418 177.584 0.072 0.000 1.299 12 A CA 0.219 52.290 52.037 0.057 0.000 1.177 12 A CB -0.675 18.342 19.000 0.028 0.000 0.818 12 A HN 0.440 nan 8.150 nan 0.000 0.393 13 T N 0.101 114.699 114.554 0.074 0.000 2.746 13 T HA -0.117 4.233 4.350 -0.001 0.000 0.267 13 T C 1.699 176.449 174.700 0.084 0.000 1.039 13 T CA 1.694 63.831 62.100 0.061 0.000 1.142 13 T CB -0.493 68.405 68.868 0.051 0.000 0.866 13 T HN 0.583 nan 8.240 nan 0.000 0.444 14 H N 1.922 121.004 119.070 0.021 0.000 2.387 14 H HA -0.049 4.507 4.556 0.000 0.000 0.299 14 H C 1.978 177.329 175.328 0.039 0.000 1.099 14 H CA 1.354 57.418 56.048 0.026 0.000 1.315 14 H CB -0.176 29.598 29.762 0.019 0.000 1.380 14 H HN 0.220 nan 8.280 nan 0.000 0.513 15 N N 0.800 119.640 118.700 0.234 0.000 2.058 15 N HA -0.110 4.630 4.740 -0.001 0.000 0.191 15 N C 2.198 177.786 175.510 0.131 0.000 1.037 15 N CA 1.391 54.547 53.050 0.176 0.000 0.848 15 N CB -0.755 37.790 38.487 0.097 0.000 1.021 15 N HN 0.407 nan 8.380 nan 0.000 0.422 16 A N 1.880 124.754 122.820 0.090 0.000 1.892 16 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 16 A C 2.154 179.825 177.584 0.146 0.000 1.188 16 A CA 1.252 53.351 52.037 0.104 0.000 0.631 16 A CB -0.560 18.475 19.000 0.059 0.000 0.822 16 A HN 0.130 nan 8.150 nan 0.000 0.447 17 I N -0.443 120.159 120.570 0.053 0.000 2.133 17 I HA -0.186 3.983 4.170 -0.001 0.000 0.238 17 I C 2.320 178.436 176.117 -0.001 0.000 1.074 17 I CA 1.965 63.264 61.300 -0.002 0.000 1.342 17 I CB -1.367 36.578 38.000 -0.091 0.000 1.053 17 I HN 0.311 nan 8.210 nan 0.000 0.404 18 K N 0.977 121.356 120.400 -0.035 0.000 2.097 18 K HA -0.286 4.034 4.320 -0.001 0.000 0.214 18 K C 2.164 178.808 176.600 0.073 0.000 1.052 18 K CA 1.856 58.148 56.287 0.008 0.000 0.932 18 K CB -0.827 31.730 32.500 0.095 0.000 0.716 18 K HN 0.177 nan 8.250 nan 0.000 0.455 19 F N 1.190 121.134 119.950 -0.010 0.000 2.026 19 F HA -0.177 4.350 4.527 -0.001 0.000 0.296 19 F C 1.926 177.720 175.800 -0.010 0.000 1.133 19 F CA 1.918 59.916 58.000 -0.003 0.000 1.188 19 F CB -0.399 38.603 39.000 0.002 0.000 0.968 19 F HN -0.017 nan 8.300 nan 0.000 0.476 20 R N 0.379 120.806 120.500 -0.121 0.000 2.159 20 R HA -0.154 4.185 4.340 -0.001 0.000 0.237 20 R C 2.331 178.502 176.300 -0.215 0.000 1.131 20 R CA 0.994 56.955 56.100 -0.231 0.000 0.982 20 R CB -0.923 29.359 30.300 -0.029 0.000 0.868 20 R HN 0.451 nan 8.270 nan 0.000 0.453 21 A N 1.424 124.159 122.820 -0.141 0.000 1.832 21 A HA -0.168 4.152 4.320 -0.001 0.000 0.214 21 A C 2.122 179.627 177.584 -0.131 0.000 1.200 21 A CA 1.240 53.212 52.037 -0.109 0.000 0.610 21 A CB -0.336 18.621 19.000 -0.070 0.000 0.842 21 A HN 0.072 nan 8.150 nan 0.000 0.444 22 R N -0.142 120.274 120.500 -0.139 0.000 2.091 22 R HA -0.023 4.316 4.340 -0.001 0.000 0.238 22 R C 2.300 178.493 176.300 -0.180 0.000 1.136 22 R CA 1.528 57.554 56.100 -0.124 0.000 0.959 22 R CB -1.064 29.189 30.300 -0.079 0.000 0.856 22 R HN 0.519 nan 8.270 nan 0.000 0.437 23 A N -0.095 122.528 122.820 -0.327 0.000 2.024 23 A HA -0.075 4.244 4.320 -0.001 0.000 0.220 23 A C 1.859 179.326 177.584 -0.195 0.000 1.164 23 A CA 1.807 53.644 52.037 -0.333 0.000 0.643 23 A CB -0.512 18.133 19.000 -0.591 0.000 0.806 23 A HN 0.336 nan 8.150 nan 0.000 0.451 24 A N -1.797 120.924 122.820 -0.165 0.000 2.423 24 A HA 0.468 4.788 4.320 -0.001 0.000 0.246 24 A C 1.517 179.054 177.584 -0.079 0.000 1.278 24 A CA 0.882 52.856 52.037 -0.105 0.000 0.903 24 A CB -0.941 18.003 19.000 -0.093 0.000 0.997 24 A HN 1.827 nan 8.150 nan 0.000 0.510 25 G N 0.833 109.584 108.800 -0.082 0.000 2.249 25 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.273 25 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.273 25 G C 0.138 175.011 174.900 -0.046 0.000 1.036 25 G CA 0.658 45.724 45.100 -0.057 0.000 0.824 25 G HN 1.083 nan 8.290 nan 0.000 0.504 26 R N -1.202 119.267 120.500 -0.052 0.000 2.854 26 R HA 0.760 5.099 4.340 -0.001 0.000 0.271 26 R C 0.556 176.833 176.300 -0.038 0.000 0.994 26 R CA -0.224 55.852 56.100 -0.040 0.000 0.945 26 R CB 0.980 31.256 30.300 -0.040 0.000 1.194 26 R HN 0.603 nan 8.270 nan 0.000 0.476 27 S N 0.293 115.976 115.700 -0.027 0.000 2.569 27 S HA -0.034 4.436 4.470 -0.001 0.000 0.274 27 S C 0.808 175.389 174.600 -0.032 0.000 1.353 27 S CA -0.017 58.170 58.200 -0.022 0.000 1.023 27 S CB 0.991 64.183 63.200 -0.013 0.000 0.876 27 S HN 0.617 nan 8.310 nan 0.000 0.540 28 T N 1.003 115.537 114.554 -0.032 0.000 2.788 28 T HA -0.130 4.219 4.350 -0.001 0.000 0.268 28 T C 1.657 176.325 174.700 -0.054 0.000 1.044 28 T CA 1.769 63.834 62.100 -0.058 0.000 1.139 28 T CB -0.504 68.315 68.868 -0.082 0.000 0.867 28 T HN 0.824 nan 8.240 nan 0.000 0.454 29 E N 0.723 120.904 120.200 -0.033 0.000 2.031 29 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 29 E C 2.471 179.057 176.600 -0.024 0.000 0.994 29 E CA 1.037 57.422 56.400 -0.024 0.000 0.800 29 E CB -0.237 29.457 29.700 -0.011 0.000 0.752 29 E HN 0.458 nan 8.360 nan 0.000 0.447 30 A N 1.238 124.044 122.820 -0.023 0.000 1.948 30 A HA -0.253 4.067 4.320 -0.001 0.000 0.220 30 A C 2.050 179.618 177.584 -0.027 0.000 1.177 30 A CA 1.654 53.678 52.037 -0.022 0.000 0.636 30 A CB -0.549 18.437 19.000 -0.023 0.000 0.815 30 A HN 0.247 nan 8.150 nan 0.000 0.449 31 E N -0.053 120.126 120.200 -0.035 0.000 2.031 31 E HA -0.170 4.180 4.350 -0.001 0.000 0.193 31 E C 2.110 178.690 176.600 -0.033 0.000 0.994 31 E CA 1.243 57.620 56.400 -0.039 0.000 0.800 31 E CB -0.363 29.307 29.700 -0.050 0.000 0.752 31 E HN 0.555 nan 8.360 nan 0.000 0.447 32 I N 0.806 121.354 120.570 -0.036 0.000 2.099 32 I HA -0.284 3.886 4.170 -0.001 0.000 0.239 32 I C 2.609 178.715 176.117 -0.020 0.000 1.066 32 I CA 1.209 62.492 61.300 -0.029 0.000 1.324 32 I CB -1.378 36.605 38.000 -0.029 0.000 1.037 32 I HN 0.157 nan 8.210 nan 0.000 0.401 33 R N 0.623 121.112 120.500 -0.018 0.000 2.134 33 R HA -0.224 4.115 4.340 -0.001 0.000 0.248 33 R C 2.369 178.661 176.300 -0.013 0.000 1.143 33 R CA 1.671 57.763 56.100 -0.014 0.000 0.957 33 R CB -0.367 29.926 30.300 -0.013 0.000 0.867 33 R HN 0.336 nan 8.270 nan 0.000 0.441 34 L N 0.912 122.125 121.223 -0.017 0.000 2.093 34 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 34 L C 2.000 178.862 176.870 -0.014 0.000 1.085 34 L CA 1.573 56.403 54.840 -0.016 0.000 0.755 34 L CB -0.509 41.538 42.059 -0.020 0.000 0.904 34 L HN 0.332 nan 8.230 nan 0.000 0.435 35 I N -0.452 120.109 120.570 -0.015 0.000 2.133 35 I HA -0.321 3.849 4.170 -0.001 0.000 0.238 35 I C 2.456 178.568 176.117 -0.008 0.000 1.074 35 I CA 0.710 62.003 61.300 -0.012 0.000 1.342 35 I CB -0.336 37.657 38.000 -0.012 0.000 1.053 35 I HN 0.210 nan 8.210 nan 0.000 0.404 36 L N 0.600 121.818 121.223 -0.009 0.000 2.043 36 L HA -0.293 4.047 4.340 -0.001 0.000 0.212 36 L C 2.131 178.998 176.870 -0.006 0.000 1.075 36 L CA 1.902 56.738 54.840 -0.006 0.000 0.752 36 L CB -1.336 40.719 42.059 -0.006 0.000 0.891 36 L HN 0.249 nan 8.230 nan 0.000 0.432 37 D N -0.711 119.685 120.400 -0.007 0.000 2.123 37 D HA -0.169 4.471 4.640 -0.001 0.000 0.196 37 D C 1.969 178.266 176.300 -0.006 0.000 0.992 37 D CA 0.943 54.939 54.000 -0.006 0.000 0.833 37 D CB -0.154 40.642 40.800 -0.008 0.000 0.954 37 D HN 0.312 nan 8.370 nan 0.000 0.455 38 N N 0.295 118.992 118.700 -0.006 0.000 2.188 38 N HA -0.076 4.664 4.740 -0.001 0.000 0.184 38 N C 1.896 177.404 175.510 -0.004 0.000 1.018 38 N CA 0.314 53.361 53.050 -0.005 0.000 0.858 38 N CB -0.113 38.370 38.487 -0.006 0.000 0.989 38 N HN 0.215 nan 8.380 nan 0.000 0.426 39 I N 1.478 122.046 120.570 -0.003 0.000 2.127 39 I HA -0.233 3.937 4.170 -0.001 0.000 0.241 39 I C 2.330 178.446 176.117 -0.002 0.000 1.075 39 I CA 1.043 62.342 61.300 -0.002 0.000 1.334 39 I CB -1.453 36.546 38.000 -0.002 0.000 1.040 39 I HN 0.030 nan 8.210 nan 0.000 0.405 40 A N 0.540 123.358 122.820 -0.002 0.000 1.948 40 A HA -0.268 4.051 4.320 -0.001 0.000 0.220 40 A C 2.433 180.016 177.584 -0.002 0.000 1.177 40 A CA 2.014 54.050 52.037 -0.002 0.000 0.636 40 A CB -0.648 18.351 19.000 -0.002 0.000 0.815 40 A HN 0.388 nan 8.150 nan 0.000 0.449 41 K N -0.848 119.550 120.400 -0.002 0.000 2.148 41 K HA 0.004 4.324 4.320 -0.001 0.000 0.204 41 K C 2.070 178.668 176.600 -0.002 0.000 1.050 41 K CA 0.935 57.221 56.287 -0.002 0.000 0.942 41 K CB -0.204 32.295 32.500 -0.003 0.000 0.724 41 K HN 0.449 nan 8.250 nan 0.000 0.446 42 A N 0.347 123.166 122.820 -0.002 0.000 2.067 42 A HA -0.082 4.237 4.320 -0.001 0.000 0.217 42 A C 1.716 179.299 177.584 -0.001 0.000 1.156 42 A CA 0.823 52.859 52.037 -0.001 0.000 0.683 42 A CB -0.078 18.921 19.000 -0.001 0.000 0.808 42 A HN 0.302 nan 8.150 nan 0.000 0.455 43 Q N -0.827 118.972 119.800 -0.001 0.000 2.432 43 Q HA 0.020 4.360 4.340 -0.001 0.000 0.205 43 Q C 0.958 176.958 176.000 -0.001 0.000 0.945 43 Q CA 0.152 55.955 55.803 -0.000 0.000 0.924 43 Q CB 0.207 28.945 28.738 -0.000 0.000 1.016 43 Q HN 0.781 nan 8.270 nan 0.000 0.503 44 Q N 0.319 120.118 119.800 -0.001 0.000 2.230 44 Q HA 0.195 4.535 4.340 -0.001 0.000 0.253 44 Q C -1.130 174.870 176.000 -0.001 0.000 0.919 44 Q CA -0.033 55.769 55.803 -0.001 0.000 0.908 44 Q CB 1.415 30.152 28.738 -0.001 0.000 1.245 44 Q HN -0.132 nan 8.270 nan 0.000 0.437 45 T N 3.940 118.494 114.554 -0.001 0.000 2.912 45 T HA 0.306 4.656 4.350 -0.001 0.000 0.326 45 T C -0.474 174.225 174.700 -0.001 0.000 1.080 45 T CA -0.558 61.541 62.100 -0.001 0.000 1.000 45 T CB 0.606 69.474 68.868 -0.000 0.000 1.008 45 T HN 0.529 nan 8.240 nan 0.000 0.473 46 V N 2.475 122.388 119.914 -0.001 0.000 2.649 46 V HA 0.574 4.694 4.120 -0.001 0.000 0.292 46 V C 0.222 176.316 176.094 -0.001 0.000 1.055 46 V CA -1.003 61.296 62.300 -0.001 0.000 1.023 46 V CB 0.471 32.293 31.823 -0.001 0.000 0.992 46 V HN 0.836 nan 8.190 nan 0.000 0.480 47 R N 3.937 124.436 120.500 -0.001 0.000 2.369 47 R HA 0.404 4.744 4.340 -0.001 0.000 0.310 47 R C 0.512 176.812 176.300 -0.001 0.000 1.141 47 R CA -0.727 55.372 56.100 -0.001 0.000 1.116 47 R CB 0.835 31.134 30.300 -0.001 0.000 1.135 47 R HN 0.693 nan 8.270 nan 0.000 0.529 48 L N 3.006 124.228 121.223 -0.001 0.000 2.064 48 L HA -0.190 4.150 4.340 -0.001 0.000 0.216 48 L C 2.001 178.871 176.870 -0.001 0.000 1.077 48 L CA 2.534 57.374 54.840 -0.001 0.000 0.766 48 L CB -0.814 41.245 42.059 -0.001 0.000 0.890 48 L HN 0.810 nan 8.230 nan 0.000 0.435 49 G N -1.874 106.925 108.800 -0.001 0.000 2.511 49 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.216 49 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.216 49 G C 1.531 176.431 174.900 -0.001 0.000 1.218 49 G CA 1.021 46.120 45.100 -0.001 0.000 0.788 49 G HN 0.505 nan 8.290 nan 0.000 0.560 50 S N 0.452 116.151 115.700 -0.001 0.000 2.359 50 S HA -0.173 4.297 4.470 -0.001 0.000 0.223 50 S C 2.290 176.889 174.600 -0.001 0.000 1.039 50 S CA 1.502 59.702 58.200 -0.001 0.000 1.042 50 S CB -0.376 62.824 63.200 -0.001 0.000 0.915 50 S HN 0.252 nan 8.310 nan 0.000 0.439 51 M N 0.854 120.453 119.600 -0.001 0.000 2.192 51 M HA -0.109 4.371 4.480 -0.001 0.000 0.259 51 M C 1.819 178.118 176.300 -0.001 0.000 1.071 51 M CA 1.561 56.861 55.300 -0.001 0.000 1.082 51 M CB -0.868 31.732 32.600 -0.001 0.000 1.373 51 M HN 0.336 nan 8.290 nan 0.000 0.408 52 L N -1.246 119.976 121.223 -0.001 0.000 2.145 52 L HA -0.026 4.313 4.340 -0.001 0.000 0.201 52 L C 2.562 179.431 176.870 -0.001 0.000 1.075 52 L CA 0.718 55.557 54.840 -0.001 0.000 0.773 52 L CB -0.837 41.221 42.059 -0.001 0.000 0.936 52 L HN 0.237 nan 8.230 nan 0.000 0.451 53 A N 0.496 123.315 122.820 -0.001 0.000 1.997 53 A HA -0.257 4.063 4.320 -0.001 0.000 0.221 53 A C 2.457 180.041 177.584 -0.001 0.000 1.172 53 A CA 2.415 54.451 52.037 -0.001 0.000 0.645 53 A CB -0.628 18.372 19.000 -0.001 0.000 0.813 53 A HN 0.555 nan 8.150 nan 0.000 0.454 54 S N -0.220 115.479 115.700 -0.001 0.000 2.388 54 S HA 0.027 4.496 4.470 -0.001 0.000 0.223 54 S C 1.787 176.387 174.600 -0.001 0.000 1.034 54 S CA 1.034 59.233 58.200 -0.001 0.000 0.963 54 S CB -0.677 62.523 63.200 -0.001 0.000 0.827 54 S HN 0.470 nan 8.310 nan 0.000 0.481 55 I N 2.579 123.149 120.570 -0.001 0.000 2.423 55 I HA -0.103 4.066 4.170 -0.001 0.000 0.254 55 I C 2.674 178.790 176.117 -0.001 0.000 1.151 55 I CA 1.068 62.368 61.300 -0.001 0.000 1.421 55 I CB -0.838 37.161 38.000 -0.001 0.000 1.079 55 I HN 0.471 nan 8.210 nan 0.000 0.431 56 G N 0.094 108.893 108.800 -0.001 0.000 2.424 56 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.214 56 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.214 56 G C 1.484 176.383 174.900 -0.001 0.000 1.202 56 G CA 0.190 45.289 45.100 -0.001 0.000 0.793 56 G HN 0.261 nan 8.290 nan 0.000 0.534 57 Q N 0.308 120.107 119.800 -0.001 0.000 2.364 57 Q HA -0.059 4.280 4.340 -0.001 0.000 0.209 57 Q C 2.132 178.132 176.000 -0.001 0.000 0.977 57 Q CA 0.899 56.702 55.803 -0.001 0.000 0.885 57 Q CB -0.156 28.582 28.738 -0.001 0.000 0.941 57 Q HN 0.739 nan 8.270 nan 0.000 0.464 58 E N 0.886 121.086 120.200 -0.001 0.000 2.204 58 E HA -0.112 4.237 4.350 -0.001 0.000 0.194 58 E C 1.483 178.082 176.600 -0.001 0.000 0.989 58 E CA 0.672 57.071 56.400 -0.001 0.000 0.824 58 E CB 0.152 29.851 29.700 -0.001 0.000 0.756 58 E HN 0.514 nan 8.360 nan 0.000 0.477 59 I N -4.953 115.617 120.570 -0.001 0.000 4.009 59 I HA 0.489 4.659 4.170 -0.001 0.000 0.331 59 I C 0.958 177.074 176.117 -0.001 0.000 1.462 59 I CA 0.249 61.549 61.300 -0.001 0.000 1.117 59 I CB 0.934 38.934 38.000 -0.001 0.000 1.091 59 I HN 0.097 nan 8.210 nan 0.000 0.410 60 G N 1.261 110.061 108.800 -0.001 0.000 2.143 60 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.249 60 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.249 60 G C 0.712 175.612 174.900 -0.001 0.000 0.981 60 G CA 0.064 45.163 45.100 -0.001 0.000 0.665 60 G HN 1.642 nan 8.290 nan 0.000 0.528 61 G N -2.371 106.429 108.800 -0.001 0.000 2.850 61 G HA2 0.451 4.411 3.960 -0.001 0.000 0.686 61 G HA3 0.451 4.411 3.960 -0.001 0.000 0.686 61 G C 0.185 175.085 174.900 -0.001 0.000 1.164 61 G CA 0.474 45.574 45.100 -0.001 0.000 0.826 61 G HN 2.279 nan 8.290 nan 0.000 0.586 62 V N -1.665 118.249 119.914 -0.001 0.000 3.181 62 V HA 1.043 5.163 4.120 -0.001 0.000 0.308 62 V C -0.620 175.474 176.094 -0.001 0.000 1.214 62 V CA -0.295 62.004 62.300 -0.001 0.000 1.053 62 V CB 2.320 34.143 31.823 -0.001 0.000 1.069 62 V HN 1.625 nan 8.190 nan 0.000 0.441 63 E N 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