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 2a1b_1_I DATA FIRST_RESID 2 DATA SEQUENCE SIAVGMIETR GFPAVVEAAD SMVKAARVTL VGYEKIGSGR VTVIVRGDVS DATA SEQUENCE GVQASVSAGI EAANRVNGGE VLSTHIIARP HENLEYVLPI RYTEEVEQFR DATA SEQUENCE T 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.611 174.600 0.018 0.000 1.055 2 S CA 0.000 58.212 58.200 0.019 0.000 1.107 2 S CB 0.000 63.210 63.200 0.016 0.000 0.593 3 I N 1.113 121.700 120.570 0.028 0.000 3.184 3 I HA 0.312 4.482 4.170 0.000 0.000 0.333 3 I C 0.920 177.050 176.117 0.021 0.000 1.214 3 I CA 0.269 61.586 61.300 0.029 0.000 1.465 3 I CB -0.580 37.448 38.000 0.047 0.000 1.308 3 I HN 0.602 nan 8.210 nan 0.000 0.525 4 A N 5.470 128.298 122.820 0.014 0.000 2.630 4 A HA 0.116 4.436 4.320 0.000 0.000 0.231 4 A C 0.143 177.734 177.584 0.011 0.000 1.023 4 A CA 0.576 52.618 52.037 0.008 0.000 0.773 4 A CB 0.048 19.049 19.000 0.000 0.000 0.923 4 A HN 1.213 nan 8.150 nan 0.000 0.497 5 V N 3.055 122.974 119.914 0.009 0.000 2.448 5 V HA 0.739 4.859 4.120 0.000 0.000 0.295 5 V C 0.461 176.563 176.094 0.013 0.000 1.025 5 V CA 0.415 62.722 62.300 0.013 0.000 0.859 5 V CB 1.495 33.325 31.823 0.013 0.000 0.988 5 V HN 1.520 nan 8.190 nan 0.000 0.431 6 G N 7.667 116.477 108.800 0.016 0.000 2.544 6 G HA2 0.701 4.661 3.960 0.000 0.000 0.313 6 G HA3 0.701 4.661 3.960 0.000 0.000 0.313 6 G C -0.809 174.108 174.900 0.029 0.000 1.316 6 G CA -0.729 44.379 45.100 0.014 0.000 0.944 6 G HN 1.064 nan 8.290 nan 0.000 0.489 7 M N 2.007 121.631 119.600 0.040 0.000 2.593 7 M HA 0.817 5.297 4.480 0.000 0.000 0.290 7 M C -1.708 174.622 176.300 0.050 0.000 1.244 7 M CA -1.219 54.110 55.300 0.048 0.000 0.857 7 M CB 2.949 35.582 32.600 0.055 0.000 1.738 7 M HN 0.448 nan 8.290 nan 0.000 0.461 8 I N 1.145 121.742 120.570 0.045 0.000 2.610 8 I HA 0.438 4.608 4.170 0.000 0.000 0.289 8 I C -1.367 174.775 176.117 0.042 0.000 1.163 8 I CA -0.103 61.221 61.300 0.040 0.000 1.044 8 I CB 2.323 40.337 38.000 0.024 0.000 1.251 8 I HN 1.068 nan 8.210 nan 0.000 0.424 9 E N 4.763 124.988 120.200 0.042 0.000 2.314 9 E HA 0.607 4.957 4.350 0.000 0.000 0.262 9 E C -1.121 175.501 176.600 0.037 0.000 1.093 9 E CA -0.225 56.201 56.400 0.044 0.000 0.908 9 E CB 1.666 31.389 29.700 0.038 0.000 1.091 9 E HN 0.651 nan 8.360 nan 0.000 0.425 10 T N 1.022 115.602 114.554 0.043 0.000 2.893 10 T HA 0.301 4.651 4.350 0.000 0.000 0.337 10 T C -1.705 173.023 174.700 0.047 0.000 1.587 10 T CA -0.689 61.431 62.100 0.033 0.000 1.066 10 T CB 1.043 69.921 68.868 0.016 0.000 1.414 10 T HN 0.459 nan 8.240 nan 0.000 0.488 11 R N 1.401 121.924 120.500 0.038 0.000 2.207 11 R HA 0.627 4.967 4.340 0.000 0.000 0.334 11 R C 0.184 176.515 176.300 0.052 0.000 1.013 11 R CA 1.040 57.167 56.100 0.046 0.000 0.858 11 R CB 0.605 30.925 30.300 0.034 0.000 1.094 11 R HN 1.162 nan 8.270 nan 0.000 0.457 12 G N 2.893 111.741 108.800 0.080 0.000 2.697 12 G HA2 -0.239 3.721 3.960 0.000 0.000 0.686 12 G HA3 -0.239 3.721 3.960 0.000 0.000 0.686 12 G C -0.547 174.434 174.900 0.135 0.000 1.179 12 G CA -0.421 44.738 45.100 0.099 0.000 0.765 12 G HN 0.553 nan 8.290 nan 0.000 0.649 13 F N 2.587 122.544 119.950 0.012 0.000 2.262 13 F HA 0.256 4.783 4.527 0.000 0.000 0.292 13 F C 0.044 175.822 175.800 -0.036 0.000 1.081 13 F CA 1.351 59.345 58.000 -0.010 0.000 1.355 13 F CB -0.274 38.718 39.000 -0.014 0.000 1.069 13 F HN 0.355 nan 8.300 nan 0.000 0.506 14 P HA -0.118 nan 4.420 nan 0.000 0.220 14 P C 1.265 178.455 177.300 -0.183 0.000 1.148 14 P CA 2.052 65.066 63.100 -0.142 0.000 0.803 14 P CB -0.206 31.492 31.700 -0.004 0.000 0.782 15 A N -1.014 121.732 122.820 -0.124 0.000 2.021 15 A HA -0.037 4.283 4.320 0.000 0.000 0.216 15 A C 2.242 179.744 177.584 -0.137 0.000 1.163 15 A CA 0.892 52.870 52.037 -0.100 0.000 0.676 15 A CB -1.369 17.604 19.000 -0.044 0.000 0.818 15 A HN 0.113 nan 8.150 nan 0.000 0.453 16 V N -0.387 119.405 119.914 -0.204 0.000 2.719 16 V HA -0.117 4.003 4.120 0.000 0.000 0.252 16 V C 2.343 178.260 176.094 -0.296 0.000 1.065 16 V CA 1.799 63.978 62.300 -0.202 0.000 1.086 16 V CB -0.009 31.715 31.823 -0.164 0.000 0.700 16 V HN 0.332 nan 8.190 nan 0.000 0.467 17 V N 0.125 119.758 119.914 -0.469 0.000 2.323 17 V HA -0.147 3.973 4.120 0.000 0.000 0.244 17 V C 2.522 178.481 176.094 -0.226 0.000 1.041 17 V CA 2.059 64.102 62.300 -0.428 0.000 1.025 17 V CB -0.626 30.871 31.823 -0.544 0.000 0.656 17 V HN 0.636 nan 8.190 nan 0.000 0.451 18 E N 1.099 121.188 120.200 -0.185 0.000 2.204 18 E HA -0.139 4.211 4.350 0.000 0.000 0.194 18 E C 2.010 178.559 176.600 -0.085 0.000 0.989 18 E CA 1.533 57.866 56.400 -0.111 0.000 0.824 18 E CB -0.369 29.277 29.700 -0.090 0.000 0.756 18 E HN 0.511 nan 8.360 nan 0.000 0.477 19 A N 0.538 123.304 122.820 -0.090 0.000 1.929 19 A HA 0.120 4.440 4.320 0.000 0.000 0.216 19 A C 2.402 179.956 177.584 -0.050 0.000 1.176 19 A CA 1.642 53.644 52.037 -0.058 0.000 0.628 19 A CB -0.781 18.189 19.000 -0.049 0.000 0.816 19 A HN 0.361 nan 8.150 nan 0.000 0.444 20 A N -0.249 122.528 122.820 -0.072 0.000 1.929 20 A HA -0.120 4.201 4.320 0.000 0.000 0.216 20 A C 1.799 179.357 177.584 -0.044 0.000 1.176 20 A CA 1.923 53.929 52.037 -0.052 0.000 0.628 20 A CB -0.572 18.385 19.000 -0.072 0.000 0.816 20 A HN 0.479 nan 8.150 nan 0.000 0.444 21 D N -0.628 119.736 120.400 -0.059 0.000 2.219 21 D HA -0.061 4.579 4.640 0.000 0.000 0.205 21 D C 2.088 178.370 176.300 -0.030 0.000 0.970 21 D CA 1.435 55.409 54.000 -0.044 0.000 0.851 21 D CB 0.120 40.889 40.800 -0.052 0.000 0.943 21 D HN 0.369 nan 8.370 nan 0.000 0.488 22 S N -0.619 115.063 115.700 -0.031 0.000 2.329 22 S HA -0.104 4.366 4.470 0.000 0.000 0.215 22 S C 2.037 176.629 174.600 -0.014 0.000 1.031 22 S CA 0.939 59.127 58.200 -0.021 0.000 0.985 22 S CB -0.279 62.907 63.200 -0.023 0.000 0.917 22 S HN 0.285 nan 8.310 nan 0.000 0.441 23 M N 0.997 120.590 119.600 -0.012 0.000 2.089 23 M HA -0.136 4.345 4.480 0.000 0.000 0.257 23 M C 2.225 178.526 176.300 0.001 0.000 1.071 23 M CA 1.362 56.659 55.300 -0.004 0.000 1.096 23 M CB -0.802 31.798 32.600 0.001 0.000 1.330 23 M HN 0.203 nan 8.290 nan 0.000 0.403 24 V N 0.174 120.089 119.914 0.001 0.000 2.913 24 V HA -0.209 3.911 4.120 0.000 0.000 0.260 24 V C 1.974 178.069 176.094 0.001 0.000 1.098 24 V CA 1.786 64.089 62.300 0.005 0.000 1.121 24 V CB -0.427 31.400 31.823 0.006 0.000 0.714 24 V HN 0.443 nan 8.190 nan 0.000 0.487 25 K N -0.359 120.039 120.400 -0.003 0.000 2.214 25 K HA 0.256 4.576 4.320 0.000 0.000 0.201 25 K C 2.116 178.713 176.600 -0.003 0.000 1.049 25 K CA 0.916 57.200 56.287 -0.004 0.000 0.978 25 K CB -0.165 32.330 32.500 -0.008 0.000 0.842 25 K HN 0.394 nan 8.250 nan 0.000 0.474 26 A N 1.359 124.177 122.820 -0.004 0.000 2.172 26 A HA 0.158 4.478 4.320 0.000 0.000 0.216 26 A C 0.861 178.444 177.584 -0.002 0.000 1.154 26 A CA 1.310 53.345 52.037 -0.004 0.000 0.701 26 A CB -0.153 18.843 19.000 -0.005 0.000 0.789 26 A HN 0.315 nan 8.150 nan 0.000 0.465 27 A N -1.701 121.119 122.820 0.001 0.000 2.557 27 A HA 0.662 4.982 4.320 0.000 0.000 0.292 27 A C -0.547 177.040 177.584 0.006 0.000 1.139 27 A CA -0.751 51.288 52.037 0.003 0.000 0.665 27 A CB 0.449 19.451 19.000 0.003 0.000 1.285 27 A HN 0.002 nan 8.150 nan 0.000 0.433 28 R N 0.960 121.465 120.500 0.008 0.000 4.496 28 R HA 0.303 4.643 4.340 0.000 0.000 0.211 28 R C -0.278 176.033 176.300 0.018 0.000 1.738 28 R CA 0.273 56.380 56.100 0.011 0.000 1.528 28 R CB -0.803 29.503 30.300 0.010 0.000 1.414 28 R HN 0.739 nan 8.270 nan 0.000 0.812 29 V N -2.180 117.747 119.914 0.021 0.000 2.715 29 V HA 0.560 4.681 4.120 0.000 0.000 0.310 29 V C 0.151 176.270 176.094 0.041 0.000 1.054 29 V CA -0.737 61.582 62.300 0.032 0.000 0.928 29 V CB 2.268 34.107 31.823 0.027 0.000 1.007 29 V HN 0.103 nan 8.190 nan 0.000 0.437 30 T N 5.871 120.463 114.554 0.063 0.000 2.743 30 T HA 0.464 4.814 4.350 0.000 0.000 0.292 30 T C -0.296 174.459 174.700 0.092 0.000 0.972 30 T CA -0.101 62.046 62.100 0.078 0.000 0.967 30 T CB 0.916 69.850 68.868 0.111 0.000 0.926 30 T HN 0.837 nan 8.240 nan 0.000 0.459 31 L N 6.926 128.193 121.223 0.074 0.000 2.530 31 L HA 0.165 4.505 4.340 0.000 0.000 0.273 31 L C 1.310 178.245 176.870 0.110 0.000 1.141 31 L CA 0.333 55.219 54.840 0.077 0.000 0.905 31 L CB 0.060 42.154 42.059 0.058 0.000 1.202 31 L HN 0.573 nan 8.230 nan 0.000 0.473 32 V N 2.912 122.895 119.914 0.115 0.000 2.725 32 V HA 0.637 4.758 4.120 0.000 0.000 0.247 32 V C 0.914 177.079 176.094 0.119 0.000 1.058 32 V CA 0.933 63.313 62.300 0.133 0.000 1.080 32 V CB -0.819 31.049 31.823 0.074 0.000 0.713 32 V HN 1.004 nan 8.190 nan 0.000 0.465 33 G N -0.557 108.313 108.800 0.117 0.000 2.328 33 G HA2 0.436 4.396 3.960 0.000 0.000 0.295 33 G HA3 0.436 4.396 3.960 0.000 0.000 0.295 33 G C -1.876 173.143 174.900 0.200 0.000 1.413 33 G CA -0.288 44.901 45.100 0.149 0.000 0.817 33 G HN 1.046 nan 8.290 nan 0.000 0.546 34 Y N -0.104 120.231 120.300 0.059 0.000 2.391 34 Y HA 0.845 5.395 4.550 0.000 0.000 0.341 34 Y C -0.647 175.291 175.900 0.064 0.000 0.965 34 Y CA -1.263 56.877 58.100 0.066 0.000 1.067 34 Y CB 2.503 41.023 38.460 0.099 0.000 1.199 34 Y HN 0.591 nan 8.280 nan 0.000 0.450 35 E N 3.628 123.786 120.200 -0.069 0.000 2.179 35 E HA 0.422 4.773 4.350 0.000 0.000 0.275 35 E C -1.625 174.899 176.600 -0.127 0.000 0.945 35 E CA -0.836 55.464 56.400 -0.168 0.000 0.792 35 E CB 1.270 30.935 29.700 -0.059 0.000 1.125 35 E HN 0.688 nan 8.360 nan 0.000 0.397 36 K N 4.534 124.826 120.400 -0.179 0.000 2.339 36 K HA 0.322 4.643 4.320 0.000 0.000 0.264 36 K C 0.024 176.599 176.600 -0.041 0.000 0.986 36 K CA -0.314 55.930 56.287 -0.071 0.000 0.866 36 K CB 1.101 33.542 32.500 -0.098 0.000 1.103 36 K HN 0.442 nan 8.250 nan 0.000 0.441 37 I N 1.466 122.032 120.570 -0.006 0.000 3.783 37 I HA 0.136 4.306 4.170 0.000 0.000 0.310 37 I C 0.795 176.912 176.117 -0.001 0.000 1.274 37 I CA -0.026 61.270 61.300 -0.007 0.000 1.294 37 I CB -0.117 37.883 38.000 0.001 0.000 1.051 37 I HN 0.851 nan 8.210 nan 0.000 0.435 38 G N 0.606 109.411 108.800 0.009 0.000 2.719 38 G HA2 0.106 4.066 3.960 0.000 0.000 0.686 38 G HA3 0.106 4.066 3.960 0.000 0.000 0.686 38 G C 0.216 175.126 174.900 0.017 0.000 1.201 38 G CA -0.334 44.772 45.100 0.011 0.000 0.768 38 G HN 0.739 nan 8.290 nan 0.000 0.629 39 S N -0.503 115.208 115.700 0.020 0.000 4.035 39 S HA 0.275 4.745 4.470 0.000 0.000 0.339 39 S C 2.616 177.235 174.600 0.032 0.000 1.040 39 S CA 1.343 59.556 58.200 0.021 0.000 0.972 39 S CB -1.330 61.879 63.200 0.015 0.000 0.855 39 S HN 3.256 nan 8.310 nan 0.000 0.496 40 G N 0.713 109.538 108.800 0.043 0.000 2.205 40 G HA2 -0.338 3.622 3.960 0.000 0.000 0.269 40 G HA3 -0.338 3.622 3.960 0.000 0.000 0.269 40 G C -0.066 174.877 174.900 0.072 0.000 0.977 40 G CA 0.833 45.968 45.100 0.059 0.000 0.652 40 G HN 0.983 nan 8.290 nan 0.000 0.539 41 R N -0.230 120.308 120.500 0.063 0.000 2.297 41 R HA 0.590 4.930 4.340 0.000 0.000 0.308 41 R C -0.145 176.211 176.300 0.094 0.000 1.029 41 R CA -0.033 56.106 56.100 0.066 0.000 0.929 41 R CB 2.042 32.367 30.300 0.041 0.000 1.046 41 R HN 0.712 nan 8.270 nan 0.000 0.461 42 V N -1.078 118.907 119.914 0.118 0.000 2.711 42 V HA 0.459 4.579 4.120 0.000 0.000 0.304 42 V C -0.453 175.732 176.094 0.151 0.000 1.097 42 V CA -0.820 61.586 62.300 0.176 0.000 0.906 42 V CB 1.965 33.982 31.823 0.323 0.000 1.015 42 V HN 0.699 nan 8.190 nan 0.000 0.427 43 T N 3.421 118.058 114.554 0.137 0.000 2.929 43 T HA 0.759 5.109 4.350 0.000 0.000 0.284 43 T C -0.392 174.397 174.700 0.149 0.000 1.014 43 T CA -0.576 61.589 62.100 0.108 0.000 1.051 43 T CB 2.009 70.916 68.868 0.067 0.000 1.028 43 T HN 0.773 nan 8.240 nan 0.000 0.485 44 V N 2.807 122.784 119.914 0.104 0.000 2.588 44 V HA 0.526 4.646 4.120 0.000 0.000 0.304 44 V C -0.636 175.502 176.094 0.074 0.000 1.042 44 V CA -0.782 61.580 62.300 0.105 0.000 0.877 44 V CB 1.497 33.352 31.823 0.055 0.000 0.996 44 V HN 0.725 nan 8.190 nan 0.000 0.425 45 I N 5.880 126.497 120.570 0.079 0.000 2.433 45 I HA 0.740 4.910 4.170 0.000 0.000 0.292 45 I C -0.292 175.858 176.117 0.056 0.000 1.001 45 I CA -0.946 60.389 61.300 0.057 0.000 1.119 45 I CB 1.933 39.962 38.000 0.047 0.000 1.289 45 I HN 0.469 nan 8.210 nan 0.000 0.438 46 V N 2.894 122.835 119.914 0.045 0.000 3.126 46 V HA 0.784 4.904 4.120 0.000 0.000 0.314 46 V C -0.690 175.431 176.094 0.046 0.000 1.138 46 V CA -0.783 61.546 62.300 0.049 0.000 1.034 46 V CB 2.338 34.184 31.823 0.039 0.000 1.075 46 V HN 0.697 nan 8.190 nan 0.000 0.442 47 R N 0.325 120.862 120.500 0.061 0.000 2.651 47 R HA 0.916 5.256 4.340 0.000 0.000 0.278 47 R C -0.038 176.301 176.300 0.064 0.000 1.010 47 R CA 0.082 56.219 56.100 0.062 0.000 0.896 47 R CB 1.580 31.934 30.300 0.091 0.000 1.211 47 R HN 1.580 nan 8.270 nan 0.000 0.456 48 G N 1.034 109.863 108.800 0.049 0.000 2.336 48 G HA2 0.150 4.110 3.960 0.000 0.000 0.286 48 G HA3 0.150 4.110 3.960 0.000 0.000 0.286 48 G C -1.409 173.507 174.900 0.028 0.000 1.269 48 G CA -0.828 44.297 45.100 0.040 0.000 0.873 48 G HN 0.384 nan 8.290 nan 0.000 0.494 49 D N -1.140 119.272 120.400 0.020 0.000 2.349 49 D HA 0.310 4.951 4.640 0.000 0.000 0.239 49 D C 1.691 177.994 176.300 0.006 0.000 1.315 49 D CA 0.429 54.436 54.000 0.012 0.000 0.937 49 D CB 1.487 42.292 40.800 0.008 0.000 1.133 49 D HN 0.485 nan 8.370 nan 0.000 0.489 50 V N 0.590 120.504 119.914 0.000 0.000 2.323 50 V HA -0.195 3.925 4.120 0.000 0.000 0.244 50 V C 1.787 177.875 176.094 -0.010 0.000 1.041 50 V CA 2.456 64.752 62.300 -0.007 0.000 1.025 50 V CB -0.572 31.244 31.823 -0.010 0.000 0.656 50 V HN 0.657 nan 8.190 nan 0.000 0.451 51 S N -0.236 115.460 115.700 -0.007 0.000 2.489 51 S HA 0.100 4.570 4.470 0.000 0.000 0.228 51 S C 1.933 176.531 174.600 -0.005 0.000 0.995 51 S CA 0.895 59.091 58.200 -0.007 0.000 0.934 51 S CB -0.330 62.867 63.200 -0.006 0.000 0.771 51 S HN 0.728 nan 8.310 nan 0.000 0.522 52 G N 1.510 110.310 108.800 -0.001 0.000 2.408 52 G HA2 -0.017 3.943 3.960 0.000 0.000 0.213 52 G HA3 -0.017 3.943 3.960 0.000 0.000 0.213 52 G C 1.332 176.233 174.900 0.002 0.000 1.177 52 G CA 0.644 45.745 45.100 0.002 0.000 0.802 52 G HN 0.429 nan 8.290 nan 0.000 0.533 53 V N 0.466 120.381 119.914 0.002 0.000 2.720 53 V HA -0.183 3.937 4.120 0.000 0.000 0.256 53 V C 2.730 178.819 176.094 -0.009 0.000 1.082 53 V CA 1.928 64.228 62.300 0.001 0.000 1.101 53 V CB -0.235 31.588 31.823 0.001 0.000 0.693 53 V HN 0.385 nan 8.190 nan 0.000 0.479 54 Q N -0.291 119.501 119.800 -0.013 0.000 1.922 54 Q HA -0.066 4.274 4.340 0.000 0.000 0.201 54 Q C 2.454 178.446 176.000 -0.013 0.000 0.979 54 Q CA 1.578 57.370 55.803 -0.019 0.000 0.841 54 Q CB -0.498 28.227 28.738 -0.021 0.000 0.903 54 Q HN 0.569 nan 8.270 nan 0.000 0.431 55 A N 0.608 123.422 122.820 -0.010 0.000 2.023 55 A HA -0.310 4.010 4.320 0.000 0.000 0.223 55 A C 2.122 179.702 177.584 -0.006 0.000 1.180 55 A CA 2.427 54.460 52.037 -0.007 0.000 0.659 55 A CB -0.892 18.105 19.000 -0.005 0.000 0.817 55 A HN 0.549 nan 8.150 nan 0.000 0.466 56 S N -1.447 114.250 115.700 -0.005 0.000 2.421 56 S HA 0.008 4.478 4.470 0.000 0.000 0.224 56 S C 1.633 176.231 174.600 -0.004 0.000 1.035 56 S CA 0.949 59.147 58.200 -0.003 0.000 0.953 56 S CB -0.602 62.599 63.200 0.001 0.000 0.810 56 S HN 0.256 nan 8.310 nan 0.000 0.497 57 V N 2.414 122.325 119.914 -0.005 0.000 2.626 57 V HA -0.103 4.017 4.120 0.000 0.000 0.252 57 V C 2.651 178.740 176.094 -0.007 0.000 1.067 57 V CA 1.744 64.040 62.300 -0.005 0.000 1.081 57 V CB -1.004 30.814 31.823 -0.009 0.000 0.686 57 V HN 0.513 nan 8.190 nan 0.000 0.468 58 S N 0.690 116.385 115.700 -0.009 0.000 2.380 58 S HA -0.153 4.317 4.470 0.000 0.000 0.213 58 S C 2.317 176.912 174.600 -0.008 0.000 1.037 58 S CA 1.388 59.583 58.200 -0.009 0.000 1.034 58 S CB -0.795 62.399 63.200 -0.009 0.000 1.022 58 S HN 0.619 nan 8.310 nan 0.000 0.418 59 A N 1.780 124.595 122.820 -0.008 0.000 1.881 59 A HA -0.161 4.159 4.320 0.000 0.000 0.219 59 A C 2.382 179.959 177.584 -0.011 0.000 1.215 59 A CA 2.387 54.419 52.037 -0.009 0.000 0.648 59 A CB -1.883 17.112 19.000 -0.009 0.000 0.832 59 A HN 0.596 nan 8.150 nan 0.000 0.455 60 G N -0.123 108.670 108.800 -0.011 0.000 2.624 60 G HA2 -0.346 3.614 3.960 0.000 0.000 0.221 60 G HA3 -0.346 3.614 3.960 0.000 0.000 0.221 60 G C 1.512 176.404 174.900 -0.014 0.000 1.169 60 G CA 1.468 46.560 45.100 -0.014 0.000 0.771 60 G HN 0.571 nan 8.290 nan 0.000 0.598 61 I N 0.166 120.730 120.570 -0.009 0.000 2.226 61 I HA -0.145 4.025 4.170 0.000 0.000 0.245 61 I C 2.753 178.865 176.117 -0.008 0.000 1.100 61 I CA 1.330 62.626 61.300 -0.006 0.000 1.374 61 I CB -0.312 37.687 38.000 -0.002 0.000 1.057 61 I HN 0.270 nan 8.210 nan 0.000 0.413 62 E N 0.804 120.999 120.200 -0.009 0.000 2.072 62 E HA -0.185 4.165 4.350 0.000 0.000 0.191 62 E C 2.349 178.942 176.600 -0.012 0.000 0.985 62 E CA 1.204 57.598 56.400 -0.009 0.000 0.801 62 E CB -0.046 29.649 29.700 -0.008 0.000 0.750 62 E HN 0.504 nan 8.360 nan 0.000 0.452 63 A N 1.187 123.998 122.820 -0.016 0.000 1.929 63 A HA -0.042 4.278 4.320 0.000 0.000 0.216 63 A C 2.313 179.882 177.584 -0.026 0.000 1.176 63 A CA 1.460 53.484 52.037 -0.021 0.000 0.628 63 A CB -0.421 18.564 19.000 -0.025 0.000 0.816 63 A HN 0.299 nan 8.150 nan 0.000 0.444 64 A N 0.521 123.325 122.820 -0.026 0.000 1.858 64 A HA -0.202 4.118 4.320 0.000 0.000 0.216 64 A C 1.942 179.513 177.584 -0.022 0.000 1.190 64 A CA 1.690 53.709 52.037 -0.030 0.000 0.617 64 A CB -0.679 18.305 19.000 -0.027 0.000 0.827 64 A HN 0.529 nan 8.150 nan 0.000 0.443 65 N N -0.352 118.340 118.700 -0.014 0.000 2.205 65 N HA -0.120 4.620 4.740 0.000 0.000 0.186 65 N C 1.663 177.168 175.510 -0.009 0.000 1.015 65 N CA 0.939 53.984 53.050 -0.009 0.000 0.862 65 N CB -0.343 38.141 38.487 -0.005 0.000 0.986 65 N HN 0.465 nan 8.380 nan 0.000 0.429 66 R N 0.600 121.093 120.500 -0.012 0.000 2.307 66 R HA 0.077 4.417 4.340 0.000 0.000 0.199 66 R C 0.134 176.426 176.300 -0.012 0.000 1.000 66 R CA -0.029 56.064 56.100 -0.011 0.000 1.023 66 R CB 0.189 30.482 30.300 -0.011 0.000 0.908 66 R HN -0.024 nan 8.270 nan 0.000 0.473 67 V N 2.476 122.380 119.914 -0.016 0.000 2.843 67 V HA -0.058 4.062 4.120 0.000 0.000 0.305 67 V C 0.834 176.922 176.094 -0.010 0.000 1.065 67 V CA -0.164 62.126 62.300 -0.018 0.000 1.116 67 V CB 0.965 32.771 31.823 -0.028 0.000 0.968 67 V HN 0.317 nan 8.190 nan 0.000 0.487 68 N N 3.871 122.567 118.700 -0.008 0.000 3.063 68 N HA 0.076 4.816 4.740 0.000 0.000 0.327 68 N C 0.954 176.465 175.510 0.002 0.000 1.225 68 N CA 0.942 53.991 53.050 -0.002 0.000 1.184 68 N CB 0.270 38.757 38.487 0.000 0.000 1.438 68 N HN 1.063 nan 8.380 nan 0.000 0.555 69 G N -1.026 107.775 108.800 0.001 0.000 2.507 69 G HA2 -0.144 3.816 3.960 0.000 0.000 0.205 69 G HA3 -0.144 3.816 3.960 0.000 0.000 0.205 69 G C 0.396 175.298 174.900 0.004 0.000 0.996 69 G CA -0.398 44.706 45.100 0.006 0.000 0.776 69 G HN 0.545 nan 8.290 nan 0.000 0.532 70 G N 0.347 109.145 108.800 -0.003 0.000 2.254 70 G HA2 0.425 4.385 3.960 0.000 0.000 0.253 70 G HA3 0.425 4.385 3.960 0.000 0.000 0.253 70 G C -0.252 174.647 174.900 -0.001 0.000 1.246 70 G CA 0.242 45.337 45.100 -0.007 0.000 0.946 70 G HN 0.092 nan 8.290 nan 0.000 0.474 71 E N 2.598 122.800 120.200 0.003 0.000 2.873 71 E HA 0.156 4.506 4.350 0.000 0.000 0.232 71 E C -0.152 176.454 176.600 0.010 0.000 1.123 71 E CA -0.561 55.844 56.400 0.008 0.000 0.809 71 E CB 1.375 31.082 29.700 0.013 0.000 1.366 71 E HN 0.237 nan 8.360 nan 0.000 0.400 72 V N 5.387 125.305 119.914 0.007 0.000 2.452 72 V HA -0.059 4.061 4.120 0.000 0.000 0.286 72 V C 1.869 177.972 176.094 0.015 0.000 0.995 72 V CA 0.650 62.956 62.300 0.010 0.000 1.116 72 V CB 0.047 31.874 31.823 0.008 0.000 0.954 72 V HN 0.611 nan 8.190 nan 0.000 0.473 73 L N 3.807 125.042 121.223 0.020 0.000 2.071 73 L HA 0.104 4.444 4.340 0.000 0.000 0.201 73 L C 1.166 178.049 176.870 0.021 0.000 1.076 73 L CA 1.051 55.903 54.840 0.020 0.000 0.755 73 L CB -0.014 42.058 42.059 0.023 0.000 0.915 73 L HN 0.825 nan 8.230 nan 0.000 0.445 74 S N -2.244 113.471 115.700 0.026 0.000 2.661 74 S HA 0.701 5.172 4.470 0.000 0.000 0.285 74 S C -0.555 174.072 174.600 0.046 0.000 1.138 74 S CA -0.618 57.601 58.200 0.032 0.000 0.855 74 S CB 2.655 65.869 63.200 0.023 0.000 1.136 74 S HN -0.009 nan 8.310 nan 0.000 0.484 75 T N 0.837 115.432 114.554 0.069 0.000 3.097 75 T HA 0.681 5.031 4.350 0.000 0.000 0.332 75 T C -1.846 172.955 174.700 0.168 0.000 1.269 75 T CA -0.322 61.829 62.100 0.085 0.000 1.076 75 T CB 1.360 70.258 68.868 0.050 0.000 1.209 75 T HN 0.883 nan 8.240 nan 0.000 0.474 76 H N 0.809 119.881 119.070 0.004 0.000 2.967 76 H HA 0.785 5.342 4.556 0.000 0.000 0.318 76 H C -1.695 173.635 175.328 0.003 0.000 1.375 76 H CA -0.581 55.468 56.048 0.002 0.000 1.132 76 H CB 1.094 30.856 29.762 0.000 0.000 1.848 76 H HN 0.555 nan 8.280 nan 0.000 0.524 77 I N 2.835 123.183 120.570 -0.370 0.000 2.702 77 I HA 0.209 4.379 4.170 0.000 0.000 0.287 77 I C -1.274 174.736 176.117 -0.178 0.000 1.342 77 I CA -0.538 60.660 61.300 -0.171 0.000 1.063 77 I CB 1.627 39.541 38.000 -0.143 0.000 1.331 77 I HN 0.262 nan 8.210 nan 0.000 0.427 78 I N 4.084 124.643 120.570 -0.018 0.000 2.392 78 I HA 0.484 4.654 4.170 0.000 0.000 0.295 78 I C 1.153 177.265 176.117 -0.008 0.000 0.985 78 I CA 0.122 61.427 61.300 0.010 0.000 1.221 78 I CB 1.824 39.862 38.000 0.063 0.000 1.366 78 I HN 0.717 nan 8.210 nan 0.000 0.467 79 A N 5.940 128.752 122.820 -0.013 0.000 1.840 79 A HA 0.110 4.430 4.320 0.000 0.000 0.214 79 A C 1.168 178.753 177.584 0.000 0.000 1.198 79 A CA 1.134 53.164 52.037 -0.011 0.000 0.608 79 A CB 0.046 19.037 19.000 -0.014 0.000 0.839 79 A HN 0.526 nan 8.150 nan 0.000 0.443 80 R N 0.397 120.899 120.500 0.004 0.000 2.724 80 R HA 0.289 4.629 4.340 0.000 0.000 0.284 80 R C -2.980 173.329 176.300 0.015 0.000 1.481 80 R CA -2.306 53.796 56.100 0.005 0.000 1.652 80 R CB 0.117 30.415 30.300 -0.005 0.000 1.175 80 R HN 0.389 nan 8.270 nan 0.000 0.613 81 P HA -0.016 nan 4.420 nan 0.000 0.271 81 P C 0.106 177.450 177.300 0.073 0.000 1.226 81 P CA -0.090 63.038 63.100 0.048 0.000 0.765 81 P CB 0.480 32.201 31.700 0.036 0.000 0.835 82 H N 3.207 122.263 119.070 -0.024 0.000 3.134 82 H HA -0.091 4.465 4.556 0.000 0.000 0.326 82 H C 1.149 176.448 175.328 -0.049 0.000 1.017 82 H CA 1.111 57.139 56.048 -0.034 0.000 1.359 82 H CB 0.606 30.340 29.762 -0.046 0.000 1.300 82 H HN 0.508 nan 8.280 nan 0.000 0.596 83 E N 3.334 123.765 120.200 0.385 0.000 2.031 83 E HA -0.230 4.120 4.350 0.000 0.000 0.193 83 E C 1.969 178.641 176.600 0.120 0.000 0.994 83 E CA 1.180 57.722 56.400 0.237 0.000 0.800 83 E CB -0.068 29.746 29.700 0.191 0.000 0.752 83 E HN 0.764 nan 8.360 nan 0.000 0.447 84 N N 0.668 119.390 118.700 0.037 0.000 2.133 84 N HA -0.242 4.498 4.740 0.000 0.000 0.193 84 N C 1.996 176.995 175.510 -0.851 0.000 1.012 84 N CA 0.680 53.250 53.050 -0.799 0.000 0.871 84 N CB -0.062 38.018 38.487 -0.679 0.000 1.011 84 N HN 0.030 nan 8.380 nan 0.000 0.435 85 L N 1.535 122.506 121.223 -0.419 0.000 2.081 85 L HA -0.165 4.175 4.340 0.000 0.000 0.212 85 L C 1.731 178.487 176.870 -0.191 0.000 1.080 85 L CA 1.733 56.408 54.840 -0.275 0.000 0.754 85 L CB -0.425 41.549 42.059 -0.142 0.000 0.893 85 L HN 0.262 nan 8.230 nan 0.000 0.433 86 E N -1.458 118.670 120.200 -0.119 0.000 2.268 86 E HA -0.206 4.144 4.350 0.000 0.000 0.195 86 E C 1.001 177.624 176.600 0.037 0.000 0.995 86 E CA 1.202 57.581 56.400 -0.035 0.000 0.836 86 E CB -0.189 29.514 29.700 0.005 0.000 0.763 86 E HN 0.822 nan 8.360 nan 0.000 0.491 87 Y N -2.409 117.876 120.300 -0.025 0.000 2.625 87 Y HA 0.369 4.920 4.550 0.000 0.000 0.285 87 Y C 1.000 176.885 175.900 -0.025 0.000 1.168 87 Y CA -0.331 57.756 58.100 -0.022 0.000 1.250 87 Y CB 0.093 38.546 38.460 -0.011 0.000 1.130 87 Y HN -0.209 nan 8.280 nan 0.000 0.526 88 V N -0.535 119.380 119.914 0.002 0.000 3.294 88 V HA 0.231 4.351 4.120 0.000 0.000 0.255 88 V C 0.262 176.338 176.094 -0.030 0.000 1.528 88 V CA -0.241 62.048 62.300 -0.019 0.000 1.086 88 V CB 0.593 32.346 31.823 -0.116 0.000 0.906 88 V HN 0.200 nan 8.190 nan 0.000 0.433 89 L N 1.828 123.024 121.223 -0.046 0.000 2.322 89 L HA 0.501 4.841 4.340 0.000 0.000 0.269 89 L C -2.128 174.724 176.870 -0.030 0.000 1.012 89 L CA -1.701 53.115 54.840 -0.040 0.000 0.815 89 L CB 2.155 44.183 42.059 -0.052 0.000 1.295 89 L HN -0.040 nan 8.230 nan 0.000 0.438 90 P HA 0.098 nan 4.420 nan 0.000 0.226 90 P C 0.720 178.002 177.300 -0.029 0.000 1.758 90 P CA 0.161 63.246 63.100 -0.024 0.000 0.896 90 P CB -0.391 31.295 31.700 -0.023 0.000 1.784 91 I N -2.123 118.419 120.570 -0.047 0.000 3.578 91 I HA 0.049 4.219 4.170 0.000 0.000 0.295 91 I C 1.550 177.589 176.117 -0.129 0.000 1.280 91 I CA -0.336 60.929 61.300 -0.060 0.000 1.347 91 I CB -0.557 37.411 38.000 -0.053 0.000 1.051 91 I HN -0.048 nan 8.210 nan 0.000 0.460 92 R N 1.398 121.795 120.500 -0.172 0.000 2.523 92 R HA 0.342 4.683 4.340 0.000 0.000 0.216 92 R C -0.748 175.369 176.300 -0.304 0.000 1.279 92 R CA -0.596 55.272 56.100 -0.386 0.000 1.015 92 R CB -0.255 29.865 30.300 -0.298 0.000 1.756 92 R HN 0.058 nan 8.270 nan 0.000 0.528 93 Y N -0.451 119.873 120.300 0.040 0.000 2.354 93 Y HA 0.312 4.862 4.550 0.000 0.000 0.322 93 Y C 0.744 176.667 175.900 0.039 0.000 1.253 93 Y CA -0.785 57.338 58.100 0.038 0.000 1.272 93 Y CB 1.843 40.322 38.460 0.033 0.000 1.255 93 Y HN 0.528 nan 8.280 nan 0.000 0.500 94 T N -0.907 113.773 114.554 0.210 0.000 2.548 94 T HA 0.223 4.573 4.350 0.000 0.000 0.214 94 T C 0.156 174.924 174.700 0.112 0.000 0.873 94 T CA -0.290 61.887 62.100 0.130 0.000 1.180 94 T CB 0.432 69.363 68.868 0.106 0.000 1.960 94 T HN 0.691 nan 8.240 nan 0.000 0.505 95 E N 0.387 120.640 120.200 0.087 0.000 5.142 95 E HA -0.312 4.038 4.350 0.000 0.000 0.169 95 E C 1.421 178.058 176.600 0.063 0.000 1.322 95 E CA 2.278 58.719 56.400 0.069 0.000 2.174 95 E CB -1.239 28.495 29.700 0.057 0.000 1.883 95 E HN 0.735 nan 8.360 nan 0.000 0.358 96 E N -0.178 120.062 120.200 0.067 0.000 2.021 96 E HA -0.191 4.159 4.350 0.000 0.000 0.200 96 E C 1.828 178.464 176.600 0.060 0.000 1.015 96 E CA 2.147 58.581 56.400 0.056 0.000 0.824 96 E CB -0.249 29.486 29.700 0.059 0.000 0.762 96 E HN 0.429 nan 8.360 nan 0.000 0.454 97 V N -0.454 119.501 119.914 0.069 0.000 3.490 97 V HA 0.061 4.181 4.120 0.000 0.000 0.315 97 V C 1.428 177.597 176.094 0.125 0.000 1.284 97 V CA 0.473 62.827 62.300 0.090 0.000 1.233 97 V CB -0.039 31.832 31.823 0.081 0.000 1.101 97 V HN 0.011 nan 8.190 nan 0.000 0.425 98 E N 1.509 121.766 120.200 0.096 0.000 2.077 98 E HA -0.189 4.161 4.350 0.000 0.000 0.193 98 E C 2.231 178.884 176.600 0.089 0.000 0.989 98 E CA 1.761 58.211 56.400 0.083 0.000 0.800 98 E CB -0.323 29.415 29.700 0.064 0.000 0.746 98 E HN 0.778 nan 8.360 nan 0.000 0.452 99 Q N -1.247 118.613 119.800 0.101 0.000 2.124 99 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 99 Q C 1.894 177.979 176.000 0.141 0.000 0.977 99 Q CA 1.226 57.090 55.803 0.102 0.000 0.850 99 Q CB -0.215 28.585 28.738 0.104 0.000 0.901 99 Q HN 0.278 nan 8.270 nan 0.000 0.429 100 F N 1.120 121.077 119.950 0.011 0.000 2.206 100 F HA -0.086 4.441 4.527 0.000 0.000 0.298 100 F C 2.427 178.232 175.800 0.008 0.000 1.090 100 F CA 1.048 59.053 58.000 0.009 0.000 1.323 100 F CB -0.049 38.956 39.000 0.009 0.000 1.028 100 F HN -0.097 nan 8.300 nan 0.000 0.492 101 R N 0.238 120.785 120.500 0.079 0.000 2.082 101 R HA -0.111 4.229 4.340 0.000 0.000 0.234 101 R C 0.724 176.986 176.300 -0.062 0.000 1.136 101 R CA 1.684 57.785 56.100 0.002 0.000 0.935 101 R CB -1.052 29.276 30.300 0.046 0.000 0.842 101 R HN 0.218 nan 8.270 nan 0.000 0.430 102 T N 0.000 114.535 114.554 -0.031 0.000 3.816 102 T HA 0.000 4.350 4.350 0.000 0.000 0.228 102 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 102 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 102 T HN 0.000 nan 8.240 nan 0.000 0.658