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 3ia0_1_b DATA FIRST_RESID 3 DATA SEQUENCE KERIIQEFVP GKQVTLAHLI AHPGEELAKK IGVPDAVAIG IMTLTPGETA DATA SEQUENCE MIAGDLALKA ADVHIGFLDR FSGALVIYGS VGAVEEALSQ TVSGLGRLLN DATA SEQUENCE YTLCEMTKSL E 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.603 176.600 0.004 0.000 0.988 3 K CA 0.000 56.289 56.287 0.004 0.000 0.838 3 K CB 0.000 32.502 32.500 0.004 0.000 1.064 4 E N 1.260 121.463 120.200 0.005 0.000 2.272 4 E HA 0.359 4.709 4.350 0.000 0.000 0.269 4 E C -1.373 175.231 176.600 0.007 0.000 0.877 4 E CA -0.660 55.743 56.400 0.006 0.000 0.755 4 E CB 2.217 31.921 29.700 0.006 0.000 1.192 4 E HN 0.212 nan 8.360 nan 0.000 0.422 5 R N 2.808 123.313 120.500 0.008 0.000 2.295 5 R HA 0.475 4.816 4.340 0.000 0.000 0.324 5 R C -0.414 175.892 176.300 0.010 0.000 0.968 5 R CA -0.675 55.431 56.100 0.010 0.000 0.837 5 R CB 0.963 31.268 30.300 0.009 0.000 1.133 5 R HN 0.325 nan 8.270 nan 0.000 0.450 6 I N 4.709 125.287 120.570 0.014 0.000 2.509 6 I HA 0.387 4.557 4.170 0.000 0.000 0.293 6 I C 0.362 176.491 176.117 0.020 0.000 1.020 6 I CA -0.981 60.328 61.300 0.015 0.000 1.088 6 I CB 1.861 39.871 38.000 0.016 0.000 1.267 6 I HN 0.533 nan 8.210 nan 0.000 0.430 7 I N 5.117 125.697 120.570 0.017 0.000 2.428 7 I HA 0.240 4.410 4.170 0.000 0.000 0.289 7 I C -0.011 176.120 176.117 0.023 0.000 1.019 7 I CA -0.378 60.934 61.300 0.020 0.000 1.351 7 I CB 0.716 38.721 38.000 0.009 0.000 1.412 7 I HN 0.461 nan 8.210 nan 0.000 0.513 8 Q N 6.198 126.023 119.800 0.042 0.000 2.337 8 Q HA 0.306 4.646 4.340 0.000 0.000 0.264 8 Q C -1.203 174.829 176.000 0.053 0.000 1.007 8 Q CA -0.548 55.289 55.803 0.057 0.000 0.727 8 Q CB 1.953 30.744 28.738 0.089 0.000 1.256 8 Q HN 0.524 nan 8.270 nan 0.000 0.467 9 E N 3.265 123.450 120.200 -0.026 0.000 2.166 9 E HA 0.122 4.472 4.350 0.000 0.000 0.279 9 E C -0.646 175.895 176.600 -0.098 0.000 1.095 9 E CA -0.168 56.141 56.400 -0.152 0.000 0.888 9 E CB 0.215 29.829 29.700 -0.143 0.000 1.041 9 E HN 0.350 nan 8.360 nan 0.000 0.414 10 F N 1.522 121.471 119.950 -0.001 0.000 2.385 10 F HA 0.558 5.085 4.527 0.000 0.000 0.336 10 F C -0.054 175.744 175.800 -0.003 0.000 1.100 10 F CA -1.207 56.791 58.000 -0.002 0.000 1.116 10 F CB 0.581 39.581 39.000 0.001 0.000 1.166 10 F HN 0.069 nan 8.300 nan 0.000 0.511 11 V N -0.159 119.873 119.914 0.197 0.000 3.087 11 V HA 0.701 4.821 4.120 0.000 0.000 0.306 11 V C -2.768 173.389 176.094 0.104 0.000 1.187 11 V CA -2.088 60.283 62.300 0.119 0.000 0.999 11 V CB 1.080 32.918 31.823 0.026 0.000 1.049 11 V HN 0.759 nan 8.190 nan 0.000 0.431 12 P HA 0.520 nan 4.420 nan 0.000 0.271 12 P C 0.340 177.635 177.300 -0.009 0.000 1.216 12 P CA 0.448 63.571 63.100 0.037 0.000 0.776 12 P CB 0.731 32.450 31.700 0.032 0.000 0.881 13 G N 1.553 110.336 108.800 -0.029 0.000 2.580 13 G HA2 0.374 4.334 3.960 0.000 0.000 0.278 13 G HA3 0.374 4.334 3.960 0.000 0.000 0.278 13 G C -0.809 173.992 174.900 -0.164 0.000 1.212 13 G CA -0.715 44.338 45.100 -0.079 0.000 0.939 13 G HN 0.412 nan 8.290 nan 0.000 0.513 14 K N 0.645 120.868 120.400 -0.294 0.000 2.404 14 K HA 0.318 4.638 4.320 0.000 0.000 0.257 14 K C -0.636 175.613 176.600 -0.584 0.000 1.026 14 K CA -0.209 55.667 56.287 -0.686 0.000 0.951 14 K CB 1.491 33.407 32.500 -0.972 0.000 1.203 14 K HN 0.607 nan 8.250 nan 0.000 0.446 15 Q N 1.914 121.551 119.800 -0.272 0.000 2.320 15 Q HA 0.245 4.585 4.340 0.000 0.000 0.272 15 Q C -1.649 174.475 176.000 0.206 0.000 1.023 15 Q CA -0.716 55.101 55.803 0.024 0.000 0.855 15 Q CB 2.061 30.794 28.738 -0.009 0.000 1.367 15 Q HN 0.291 nan 8.270 nan 0.000 0.406 16 V N 3.913 123.961 119.914 0.222 0.000 2.334 16 V HA 0.207 4.327 4.120 0.000 0.000 0.267 16 V C 0.625 176.772 176.094 0.089 0.000 1.040 16 V CA -0.037 62.351 62.300 0.146 0.000 0.866 16 V CB 0.838 32.727 31.823 0.110 0.000 1.019 16 V HN 1.002 nan 8.190 nan 0.000 0.468 17 T N 5.348 119.945 114.554 0.073 0.000 2.937 17 T HA 0.201 4.551 4.350 0.000 0.000 0.260 17 T C 0.235 174.965 174.700 0.049 0.000 1.051 17 T CA 0.933 63.065 62.100 0.053 0.000 1.141 17 T CB -0.056 68.838 68.868 0.044 0.000 0.879 17 T HN 0.550 nan 8.240 nan 0.000 0.459 18 L N -1.803 119.452 121.223 0.053 0.000 2.466 18 L HA 0.918 5.258 4.340 0.000 0.000 0.258 18 L C -1.483 175.426 176.870 0.064 0.000 0.973 18 L CA -1.794 53.081 54.840 0.059 0.000 0.826 18 L CB 1.693 43.785 42.059 0.055 0.000 1.372 18 L HN -0.144 nan 8.230 nan 0.000 0.409 19 A N 0.733 123.598 122.820 0.074 0.000 2.605 19 A HA 0.685 5.005 4.320 0.000 0.000 0.293 19 A C -1.515 176.120 177.584 0.086 0.000 1.216 19 A CA -0.212 51.861 52.037 0.060 0.000 0.742 19 A CB -0.033 18.981 19.000 0.024 0.000 1.170 19 A HN 0.956 nan 8.150 nan 0.000 0.443 20 H N 2.070 121.136 119.070 -0.005 0.000 2.495 20 H HA 0.643 5.200 4.556 0.000 0.000 0.348 20 H C -0.865 174.457 175.328 -0.010 0.000 1.113 20 H CA -0.627 55.419 56.048 -0.003 0.000 1.195 20 H CB 1.378 31.142 29.762 0.004 0.000 1.521 20 H HN 0.577 nan 8.280 nan 0.000 0.509 21 L N 6.940 127.943 121.223 -0.367 0.000 2.295 21 L HA 0.472 4.812 4.340 0.000 0.000 0.285 21 L C -1.240 175.521 176.870 -0.183 0.000 1.035 21 L CA -0.569 54.149 54.840 -0.203 0.000 0.806 21 L CB 0.646 42.598 42.059 -0.179 0.000 1.214 21 L HN 0.792 nan 8.230 nan 0.000 0.426 22 I N 5.522 126.076 120.570 -0.026 0.000 2.521 22 I HA 0.309 4.479 4.170 0.000 0.000 0.277 22 I C 0.202 176.287 176.117 -0.054 0.000 1.054 22 I CA -0.428 60.883 61.300 0.019 0.000 1.117 22 I CB 1.670 39.736 38.000 0.109 0.000 1.217 22 I HN 0.730 nan 8.210 nan 0.000 0.469 23 A N 4.047 126.786 122.820 -0.134 0.000 2.363 23 A HA 0.484 4.804 4.320 0.000 0.000 0.270 23 A C 0.119 177.497 177.584 -0.342 0.000 1.121 23 A CA 0.032 51.844 52.037 -0.374 0.000 0.800 23 A CB -0.299 18.384 19.000 -0.529 0.000 1.052 23 A HN 0.937 nan 8.150 nan 0.000 0.493 24 H N -0.067 119.015 119.070 0.021 0.000 2.847 24 H HA -0.116 4.440 4.556 -0.000 0.000 0.336 24 H C -2.251 173.091 175.328 0.023 0.000 1.221 24 H CA 0.275 56.334 56.048 0.018 0.000 1.162 24 H CB -1.532 28.239 29.762 0.014 0.000 1.566 24 H HN 0.605 nan 8.280 nan 0.000 0.430 25 P HA 0.074 nan 4.420 nan 0.000 0.220 25 P C 1.058 178.394 177.300 0.060 0.000 1.152 25 P CA 1.629 64.767 63.100 0.063 0.000 0.812 25 P CB 0.606 32.331 31.700 0.041 0.000 0.792 26 G N 0.169 109.005 108.800 0.060 0.000 2.692 26 G HA2 -0.205 3.755 3.960 0.000 0.000 0.686 26 G HA3 -0.205 3.755 3.960 0.000 0.000 0.686 26 G C 0.486 175.402 174.900 0.026 0.000 1.243 26 G CA -0.062 45.064 45.100 0.043 0.000 0.782 26 G HN 0.209 nan 8.290 nan 0.000 0.625 27 E N -0.121 120.090 120.200 0.018 0.000 2.106 27 E HA -0.155 4.195 4.350 0.000 0.000 0.192 27 E C 2.013 178.618 176.600 0.007 0.000 0.984 27 E CA 1.613 58.017 56.400 0.007 0.000 0.806 27 E CB -0.006 29.696 29.700 0.003 0.000 0.750 27 E HN 0.678 nan 8.360 nan 0.000 0.458 28 E N 0.225 120.432 120.200 0.011 0.000 2.031 28 E HA -0.224 4.126 4.350 0.000 0.000 0.193 28 E C 2.243 178.852 176.600 0.014 0.000 0.994 28 E CA 1.164 57.571 56.400 0.010 0.000 0.800 28 E CB -0.179 29.528 29.700 0.010 0.000 0.752 28 E HN 0.264 nan 8.360 nan 0.000 0.447 29 L N 0.934 122.169 121.223 0.020 0.000 2.046 29 L HA -0.098 4.242 4.340 0.000 0.000 0.208 29 L C 2.322 179.210 176.870 0.029 0.000 1.077 29 L CA 2.248 57.105 54.840 0.027 0.000 0.747 29 L CB -0.822 41.257 42.059 0.033 0.000 0.896 29 L HN 0.258 nan 8.230 nan 0.000 0.432 30 A N -0.772 122.061 122.820 0.021 0.000 1.908 30 A HA -0.291 4.029 4.320 0.000 0.000 0.218 30 A C 2.462 180.052 177.584 0.011 0.000 1.181 30 A CA 2.124 54.168 52.037 0.012 0.000 0.627 30 A CB -0.616 18.378 19.000 -0.009 0.000 0.818 30 A HN 0.496 nan 8.150 nan 0.000 0.445 31 K N -0.558 119.846 120.400 0.006 0.000 2.026 31 K HA -0.159 4.161 4.320 0.000 0.000 0.208 31 K C 2.037 178.643 176.600 0.010 0.000 1.048 31 K CA 1.417 57.705 56.287 0.003 0.000 0.929 31 K CB -0.081 32.418 32.500 -0.000 0.000 0.713 31 K HN 0.194 nan 8.250 nan 0.000 0.439 32 K N 0.736 121.145 120.400 0.015 0.000 2.032 32 K HA -0.145 4.175 4.320 0.000 0.000 0.209 32 K C 2.075 178.692 176.600 0.029 0.000 1.048 32 K CA 1.417 57.714 56.287 0.015 0.000 0.927 32 K CB -0.368 32.143 32.500 0.018 0.000 0.712 32 K HN 0.291 nan 8.250 nan 0.000 0.441 33 I N -0.076 120.530 120.570 0.060 0.000 2.546 33 I HA -0.119 4.051 4.170 0.000 0.000 0.255 33 I C 0.894 177.105 176.117 0.157 0.000 1.163 33 I CA 0.886 62.262 61.300 0.127 0.000 1.457 33 I CB -0.201 37.891 38.000 0.153 0.000 1.092 33 I HN 0.384 nan 8.210 nan 0.000 0.434 34 G N 1.790 110.643 108.800 0.088 0.000 2.255 34 G HA2 -0.157 3.803 3.960 0.000 0.000 0.239 34 G HA3 -0.157 3.803 3.960 0.000 0.000 0.239 34 G C -0.014 174.945 174.900 0.098 0.000 1.083 34 G CA 0.146 45.294 45.100 0.080 0.000 0.826 34 G HN 0.357 nan 8.290 nan 0.000 0.493 35 V N -3.802 116.128 119.914 0.026 0.000 3.141 35 V HA 0.973 5.093 4.120 0.000 0.000 0.312 35 V C -2.219 173.764 176.094 -0.187 0.000 1.157 35 V CA -2.814 59.426 62.300 -0.100 0.000 1.041 35 V CB 1.715 33.486 31.823 -0.087 0.000 1.071 35 V HN 0.079 nan 8.190 nan 0.000 0.441 36 P HA 0.285 nan 4.420 nan 0.000 0.269 36 P C -0.895 176.294 177.300 -0.184 0.000 1.215 36 P CA 0.213 63.139 63.100 -0.291 0.000 0.780 36 P CB 0.331 31.763 31.700 -0.446 0.000 0.898 37 D N 1.060 121.397 120.400 -0.105 0.000 2.354 37 D HA 0.415 5.055 4.640 0.000 0.000 0.247 37 D C 0.389 176.664 176.300 -0.043 0.000 1.138 37 D CA 0.621 54.588 54.000 -0.055 0.000 0.958 37 D CB 0.240 41.022 40.800 -0.030 0.000 1.144 37 D HN 0.470 nan 8.370 nan 0.000 0.458 38 A N -0.294 122.521 122.820 -0.008 0.000 2.887 38 A HA -0.073 4.247 4.320 0.000 0.000 0.257 38 A C 0.203 177.795 177.584 0.012 0.000 1.372 38 A CA 1.081 53.126 52.037 0.014 0.000 0.879 38 A CB -2.458 16.547 19.000 0.009 0.000 1.082 38 A HN 1.107 nan 8.150 nan 0.000 0.703 39 V N -4.381 115.533 119.914 0.000 0.000 2.962 39 V HA 0.991 5.111 4.120 0.000 0.000 0.313 39 V C 0.471 176.567 176.094 0.004 0.000 1.099 39 V CA -0.605 61.709 62.300 0.023 0.000 0.971 39 V CB 1.432 33.300 31.823 0.075 0.000 1.028 39 V HN 1.959 nan 8.190 nan 0.000 0.430 40 A N 3.634 126.448 122.820 -0.010 0.000 2.327 40 A HA 0.806 5.126 4.320 0.000 0.000 0.255 40 A C -0.206 177.394 177.584 0.027 0.000 1.099 40 A CA -0.367 51.643 52.037 -0.045 0.000 0.801 40 A CB 0.200 19.151 19.000 -0.081 0.000 1.062 40 A HN 0.986 nan 8.150 nan 0.000 0.496 41 I N -0.277 120.299 120.570 0.011 0.000 2.619 41 I HA 0.483 4.654 4.170 0.000 0.000 0.292 41 I C 0.329 176.458 176.117 0.019 0.000 1.100 41 I CA -0.448 60.878 61.300 0.042 0.000 1.043 41 I CB 2.419 40.448 38.000 0.049 0.000 1.239 41 I HN 0.755 nan 8.210 nan 0.000 0.420 42 G N 6.849 115.654 108.800 0.007 0.000 2.416 42 G HA2 0.765 4.725 3.960 0.000 0.000 0.324 42 G HA3 0.765 4.725 3.960 0.000 0.000 0.324 42 G C -1.011 173.881 174.900 -0.013 0.000 1.194 42 G CA -0.352 44.743 45.100 -0.008 0.000 0.922 42 G HN 0.441 nan 8.290 nan 0.000 0.467 43 I N 2.100 122.687 120.570 0.027 0.000 2.466 43 I HA 0.424 4.594 4.170 0.000 0.000 0.289 43 I C -0.242 175.895 176.117 0.034 0.000 1.026 43 I CA -0.451 60.864 61.300 0.024 0.000 1.078 43 I CB 2.119 40.157 38.000 0.065 0.000 1.249 43 I HN 0.184 nan 8.210 nan 0.000 0.429 44 M N 5.050 124.656 119.600 0.010 0.000 2.393 44 M HA 0.402 4.882 4.480 0.000 0.000 0.299 44 M C -0.425 175.897 176.300 0.038 0.000 1.103 44 M CA -0.666 54.648 55.300 0.023 0.000 0.910 44 M CB 2.603 35.204 32.600 0.002 0.000 1.659 44 M HN 0.564 nan 8.290 nan 0.000 0.445 45 T N 2.221 116.805 114.554 0.050 0.000 2.794 45 T HA 0.841 5.191 4.350 0.000 0.000 0.280 45 T C -0.872 173.870 174.700 0.070 0.000 0.987 45 T CA -0.632 61.504 62.100 0.061 0.000 0.993 45 T CB 0.780 69.682 68.868 0.057 0.000 0.939 45 T HN 0.625 nan 8.240 nan 0.000 0.449 46 L N 2.604 123.875 121.223 0.081 0.000 2.401 46 L HA 0.702 5.042 4.340 0.000 0.000 0.266 46 L C -0.272 176.666 176.870 0.114 0.000 0.991 46 L CA -0.926 53.982 54.840 0.113 0.000 0.818 46 L CB 2.862 44.982 42.059 0.101 0.000 1.321 46 L HN 0.727 nan 8.230 nan 0.000 0.413 47 T N 1.879 116.516 114.554 0.137 0.000 2.881 47 T HA 0.473 4.823 4.350 0.000 0.000 0.290 47 T C -2.719 172.022 174.700 0.069 0.000 1.000 47 T CA -1.169 60.979 62.100 0.080 0.000 0.978 47 T CB 2.326 71.213 68.868 0.032 0.000 0.997 47 T HN 0.284 nan 8.240 nan 0.000 0.443 48 P HA 0.215 nan 4.420 nan 0.000 0.275 48 P C 1.175 178.517 177.300 0.071 0.000 1.266 48 P CA -0.285 62.850 63.100 0.058 0.000 0.793 48 P CB 0.469 32.196 31.700 0.045 0.000 1.074 49 G N 0.330 109.160 108.800 0.049 0.000 2.450 49 G HA2 -0.256 3.704 3.960 0.000 0.000 0.220 49 G HA3 -0.256 3.704 3.960 0.000 0.000 0.220 49 G C 1.129 176.028 174.900 -0.002 0.000 1.130 49 G CA 0.674 45.795 45.100 0.034 0.000 0.760 49 G HN 0.458 nan 8.290 nan 0.000 0.557 50 E N 0.272 120.466 120.200 -0.010 0.000 2.409 50 E HA 0.005 4.355 4.350 0.000 0.000 0.198 50 E C 2.577 179.177 176.600 -0.000 0.000 1.024 50 E CA 0.868 57.249 56.400 -0.031 0.000 0.861 50 E CB -0.323 29.362 29.700 -0.024 0.000 0.788 50 E HN 0.331 nan 8.360 nan 0.000 0.521 51 T N 0.113 114.694 114.554 0.045 0.000 2.929 51 T HA -0.146 4.204 4.350 0.000 0.000 0.271 51 T C 1.899 176.594 174.700 -0.010 0.000 1.085 51 T CA 0.986 63.113 62.100 0.045 0.000 1.125 51 T CB -0.197 68.754 68.868 0.138 0.000 0.874 51 T HN 0.304 nan 8.240 nan 0.000 0.494 52 A N 1.520 124.338 122.820 -0.003 0.000 1.972 52 A HA -0.060 4.260 4.320 0.000 0.000 0.219 52 A C 2.252 179.817 177.584 -0.030 0.000 1.169 52 A CA 1.355 53.385 52.037 -0.012 0.000 0.635 52 A CB -0.641 18.366 19.000 0.011 0.000 0.810 52 A HN 0.517 nan 8.150 nan 0.000 0.446 53 M N -0.770 118.808 119.600 -0.036 0.000 2.156 53 M HA 0.010 4.490 4.480 0.000 0.000 0.264 53 M C 1.980 178.250 176.300 -0.049 0.000 1.067 53 M CA 1.292 56.568 55.300 -0.041 0.000 1.131 53 M CB -0.482 32.092 32.600 -0.043 0.000 1.368 53 M HN 0.344 nan 8.290 nan 0.000 0.416 54 I N 0.512 121.050 120.570 -0.053 0.000 2.202 54 I HA -0.222 3.949 4.170 0.000 0.000 0.242 54 I C 2.818 178.882 176.117 -0.088 0.000 1.091 54 I CA 1.246 62.504 61.300 -0.070 0.000 1.368 54 I CB -0.720 37.230 38.000 -0.083 0.000 1.058 54 I HN 0.253 nan 8.210 nan 0.000 0.410 55 A N 1.196 123.958 122.820 -0.096 0.000 1.902 55 A HA -0.129 4.191 4.320 0.000 0.000 0.217 55 A C 2.453 179.987 177.584 -0.083 0.000 1.181 55 A CA 1.909 53.887 52.037 -0.098 0.000 0.623 55 A CB -1.479 17.466 19.000 -0.090 0.000 0.818 55 A HN 0.472 nan 8.150 nan 0.000 0.443 56 G N -0.038 108.719 108.800 -0.071 0.000 2.476 56 G HA2 -0.360 3.600 3.960 0.000 0.000 0.218 56 G HA3 -0.360 3.600 3.960 0.000 0.000 0.218 56 G C 1.314 176.167 174.900 -0.078 0.000 1.164 56 G CA 1.571 46.628 45.100 -0.072 0.000 0.768 56 G HN 0.577 nan 8.290 nan 0.000 0.560 57 D N 0.354 120.711 120.400 -0.071 0.000 2.092 57 D HA -0.107 4.533 4.640 0.000 0.000 0.193 57 D C 2.625 178.881 176.300 -0.074 0.000 0.994 57 D CA 0.912 54.870 54.000 -0.069 0.000 0.828 57 D CB -0.369 40.395 40.800 -0.060 0.000 0.963 57 D HN 0.304 nan 8.370 nan 0.000 0.450 58 L N 0.095 121.272 121.223 -0.077 0.000 1.989 58 L HA -0.196 4.144 4.340 0.000 0.000 0.211 58 L C 2.701 179.526 176.870 -0.077 0.000 1.071 58 L CA 1.448 56.242 54.840 -0.076 0.000 0.749 58 L CB -0.820 41.188 42.059 -0.085 0.000 0.890 58 L HN 0.110 nan 8.230 nan 0.000 0.431 59 A N 0.114 122.884 122.820 -0.083 0.000 1.877 59 A HA -0.174 4.146 4.320 0.000 0.000 0.216 59 A C 2.265 179.792 177.584 -0.095 0.000 1.186 59 A CA 1.431 53.416 52.037 -0.086 0.000 0.620 59 A CB -0.763 18.183 19.000 -0.091 0.000 0.822 59 A HN 0.366 nan 8.150 nan 0.000 0.443 60 L N -0.918 120.241 121.223 -0.108 0.000 2.079 60 L HA -0.218 4.122 4.340 0.000 0.000 0.210 60 L C 2.419 179.228 176.870 -0.101 0.000 1.081 60 L CA 1.785 56.548 54.840 -0.127 0.000 0.752 60 L CB -0.376 41.601 42.059 -0.136 0.000 0.896 60 L HN 0.384 nan 8.230 nan 0.000 0.433 61 K N -0.627 119.724 120.400 -0.081 0.000 2.365 61 K HA 0.050 4.370 4.320 0.000 0.000 0.197 61 K C 2.007 178.573 176.600 -0.057 0.000 1.042 61 K CA 0.709 56.957 56.287 -0.065 0.000 0.987 61 K CB 0.116 32.581 32.500 -0.057 0.000 0.779 61 K HN 0.243 nan 8.250 nan 0.000 0.484 62 A N 1.115 123.899 122.820 -0.060 0.000 1.984 62 A HA 0.326 4.646 4.320 0.000 0.000 0.214 62 A C 0.914 178.471 177.584 -0.047 0.000 1.173 62 A CA 0.961 52.967 52.037 -0.051 0.000 0.673 62 A CB 0.188 19.156 19.000 -0.053 0.000 0.830 62 A HN 0.245 nan 8.150 nan 0.000 0.453 63 A N -1.155 121.634 122.820 -0.053 0.000 2.515 63 A HA 0.524 4.844 4.320 0.000 0.000 0.299 63 A C -1.716 175.841 177.584 -0.046 0.000 1.179 63 A CA -0.219 51.791 52.037 -0.044 0.000 0.656 63 A CB 0.118 19.093 19.000 -0.042 0.000 1.306 63 A HN -0.052 nan 8.150 nan 0.000 0.459 64 D N 1.078 121.461 120.400 -0.028 0.000 2.558 64 D HA 0.415 5.055 4.640 0.000 0.000 0.221 64 D C 0.000 176.303 176.300 0.004 0.000 1.143 64 D CA 0.428 54.424 54.000 -0.007 0.000 1.010 64 D CB -0.415 40.393 40.800 0.014 0.000 1.068 64 D HN 0.756 nan 8.370 nan 0.000 0.511 65 V N -0.276 119.615 119.914 -0.040 0.000 3.158 65 V HA 0.667 4.787 4.120 0.000 0.000 0.315 65 V C -0.279 175.732 176.094 -0.138 0.000 1.148 65 V CA -0.813 61.437 62.300 -0.083 0.000 1.042 65 V CB 2.262 34.008 31.823 -0.127 0.000 1.101 65 V HN 0.323 nan 8.190 nan 0.000 0.448 66 H N 0.045 118.780 119.070 -0.557 0.000 2.895 66 H HA 0.552 5.108 4.556 0.000 0.000 0.373 66 H C -1.130 173.864 175.328 -0.558 0.000 1.174 66 H CA -0.718 54.967 56.048 -0.605 0.000 1.144 66 H CB 2.566 31.833 29.762 -0.825 0.000 1.793 66 H HN 0.596 nan 8.280 nan 0.000 0.551 67 I N 2.269 122.742 120.570 -0.162 0.000 2.363 67 I HA -0.001 4.169 4.170 0.000 0.000 0.292 67 I C 1.532 177.746 176.117 0.162 0.000 1.075 67 I CA 0.183 61.458 61.300 -0.042 0.000 1.333 67 I CB 0.968 38.953 38.000 -0.024 0.000 1.415 67 I HN 0.806 nan 8.210 nan 0.000 0.502 68 G N 7.522 116.450 108.800 0.213 0.000 2.433 68 G HA2 -0.087 3.873 3.960 0.000 0.000 0.216 68 G HA3 -0.087 3.873 3.960 0.000 0.000 0.216 68 G C 0.301 175.362 174.900 0.268 0.000 1.186 68 G CA 0.735 46.015 45.100 0.300 0.000 0.779 68 G HN 0.662 nan 8.290 nan 0.000 0.543 69 F N -3.046 116.978 119.950 0.124 0.000 2.741 69 F HA 0.711 5.238 4.527 0.000 0.000 0.311 69 F C -1.577 174.263 175.800 0.067 0.000 1.149 69 F CA -1.588 56.464 58.000 0.087 0.000 0.930 69 F CB 1.492 40.539 39.000 0.078 0.000 1.312 69 F HN 0.042 nan 8.300 nan 0.000 0.450 70 L N 2.197 123.619 121.223 0.332 0.000 2.406 70 L HA 0.501 4.841 4.340 0.000 0.000 0.272 70 L C -1.755 175.268 176.870 0.256 0.000 0.980 70 L CA -0.388 54.569 54.840 0.196 0.000 0.831 70 L CB 1.539 43.649 42.059 0.085 0.000 1.253 70 L HN 0.807 nan 8.230 nan 0.000 0.406 71 D N 4.363 124.916 120.400 0.255 0.000 2.464 71 D HA 0.198 4.838 4.640 0.000 0.000 0.243 71 D C 0.861 177.227 176.300 0.109 0.000 1.104 71 D CA -0.480 53.667 54.000 0.245 0.000 0.883 71 D CB 1.143 42.127 40.800 0.306 0.000 1.050 71 D HN 0.649 nan 8.370 nan 0.000 0.524 72 R N 2.232 122.682 120.500 -0.084 0.000 2.323 72 R HA 0.054 4.394 4.340 0.000 0.000 0.198 72 R C 0.357 176.444 176.300 -0.356 0.000 0.988 72 R CA 0.602 56.544 56.100 -0.264 0.000 1.041 72 R CB -0.203 29.857 30.300 -0.400 0.000 0.926 72 R HN 0.220 nan 8.270 nan 0.000 0.476 73 F N 0.904 120.882 119.950 0.047 0.000 2.298 73 F HA 0.086 4.613 4.527 0.000 0.000 0.282 73 F C 2.719 178.541 175.800 0.037 0.000 1.045 73 F CA 0.831 58.852 58.000 0.035 0.000 1.280 73 F CB -0.392 38.623 39.000 0.024 0.000 1.114 73 F HN 0.080 nan 8.300 nan 0.000 0.546 74 S N -0.331 115.525 115.700 0.260 0.000 2.436 74 S HA 0.243 4.713 4.470 0.000 0.000 0.228 74 S C 1.795 176.467 174.600 0.119 0.000 1.014 74 S CA 0.668 58.962 58.200 0.157 0.000 0.950 74 S CB -0.320 62.965 63.200 0.142 0.000 0.784 74 S HN 0.711 nan 8.310 nan 0.000 0.504 75 G N 0.779 109.647 108.800 0.115 0.000 2.131 75 G HA2 0.014 3.974 3.960 0.000 0.000 0.223 75 G HA3 0.014 3.974 3.960 0.000 0.000 0.223 75 G C 0.115 175.072 174.900 0.095 0.000 0.990 75 G CA -0.082 45.069 45.100 0.086 0.000 0.671 75 G HN 1.207 nan 8.290 nan 0.000 0.521 76 A N -0.539 122.364 122.820 0.138 0.000 2.316 76 A HA 0.893 5.213 4.320 0.000 0.000 0.284 76 A C -0.222 177.429 177.584 0.112 0.000 1.115 76 A CA 0.110 52.240 52.037 0.154 0.000 0.812 76 A CB 1.370 20.534 19.000 0.274 0.000 1.064 76 A HN 1.673 nan 8.150 nan 0.000 0.489 77 L N 2.484 123.708 121.223 0.001 0.000 2.516 77 L HA 0.614 4.954 4.340 0.000 0.000 0.267 77 L C -1.471 175.244 176.870 -0.257 0.000 0.957 77 L CA -0.167 54.604 54.840 -0.115 0.000 0.860 77 L CB 2.072 44.090 42.059 -0.067 0.000 1.265 77 L HN 0.408 nan 8.230 nan 0.000 0.403 78 V N 6.295 125.889 119.914 -0.534 0.000 2.409 78 V HA 0.566 4.686 4.120 0.000 0.000 0.291 78 V C 0.157 176.095 176.094 -0.260 0.000 1.020 78 V CA -0.416 61.596 62.300 -0.479 0.000 0.848 78 V CB 1.517 32.840 31.823 -0.833 0.000 0.990 78 V HN 0.758 nan 8.190 nan 0.000 0.430 79 I N 3.303 123.799 120.570 -0.123 0.000 2.982 79 I HA 0.909 5.079 4.170 0.000 0.000 0.312 79 I C -0.815 175.327 176.117 0.041 0.000 1.041 79 I CA -0.920 60.330 61.300 -0.083 0.000 1.053 79 I CB 2.249 40.174 38.000 -0.125 0.000 1.248 79 I HN 0.682 nan 8.210 nan 0.000 0.471 80 Y N 0.930 121.220 120.300 -0.018 0.000 2.655 80 Y HA 0.985 5.535 4.550 0.000 0.000 0.336 80 Y C -0.210 175.692 175.900 0.002 0.000 1.154 80 Y CA -0.414 57.676 58.100 -0.016 0.000 1.055 80 Y CB 1.183 39.633 38.460 -0.016 0.000 1.295 80 Y HN 1.115 nan 8.280 nan 0.000 0.465 81 G N 0.296 109.199 108.800 0.170 0.000 2.339 81 G HA2 0.385 4.345 3.960 0.000 0.000 0.275 81 G HA3 0.385 4.345 3.960 0.000 0.000 0.275 81 G C -1.139 173.788 174.900 0.044 0.000 1.323 81 G CA -0.558 44.584 45.100 0.072 0.000 0.927 81 G HN 1.406 nan 8.290 nan 0.000 0.486 82 S N -0.600 115.108 115.700 0.014 0.000 2.576 82 S HA 0.350 4.820 4.470 0.000 0.000 0.272 82 S C 1.651 176.237 174.600 -0.023 0.000 1.352 82 S CA 0.327 58.526 58.200 -0.003 0.000 1.021 82 S CB 1.451 64.649 63.200 -0.002 0.000 0.887 82 S HN 1.484 nan 8.310 nan 0.000 0.542 83 V N 3.104 122.993 119.914 -0.043 0.000 2.332 83 V HA -0.122 3.998 4.120 0.000 0.000 0.248 83 V C 2.698 178.765 176.094 -0.044 0.000 1.055 83 V CA 2.425 64.687 62.300 -0.063 0.000 1.038 83 V CB -1.787 29.988 31.823 -0.080 0.000 0.651 83 V HN 1.065 nan 8.190 nan 0.000 0.450 84 G N -0.773 108.009 108.800 -0.030 0.000 2.394 84 G HA2 -0.124 3.836 3.960 0.000 0.000 0.215 84 G HA3 -0.124 3.836 3.960 0.000 0.000 0.215 84 G C 1.767 176.650 174.900 -0.028 0.000 1.165 84 G CA 0.930 46.015 45.100 -0.025 0.000 0.784 84 G HN 0.603 nan 8.290 nan 0.000 0.535 85 A N 0.231 123.036 122.820 -0.025 0.000 1.877 85 A HA 0.079 4.399 4.320 0.000 0.000 0.216 85 A C 2.591 180.151 177.584 -0.039 0.000 1.186 85 A CA 1.811 53.830 52.037 -0.029 0.000 0.620 85 A CB -0.708 18.279 19.000 -0.022 0.000 0.822 85 A HN 0.241 nan 8.150 nan 0.000 0.443 86 V N 0.083 119.973 119.914 -0.040 0.000 2.343 86 V HA -0.265 3.855 4.120 0.000 0.000 0.247 86 V C 2.524 178.589 176.094 -0.049 0.000 1.051 86 V CA 2.318 64.591 62.300 -0.046 0.000 1.036 86 V CB -0.674 31.126 31.823 -0.038 0.000 0.654 86 V HN 0.769 nan 8.190 nan 0.000 0.451 87 E N 0.063 120.234 120.200 -0.049 0.000 2.072 87 E HA -0.293 4.057 4.350 0.000 0.000 0.191 87 E C 2.190 178.763 176.600 -0.044 0.000 0.985 87 E CA 1.588 57.958 56.400 -0.050 0.000 0.801 87 E CB 0.024 29.696 29.700 -0.048 0.000 0.750 87 E HN 0.677 nan 8.360 nan 0.000 0.452 88 E N 0.587 120.763 120.200 -0.039 0.000 2.047 88 E HA -0.137 4.213 4.350 0.000 0.000 0.191 88 E C 1.811 178.386 176.600 -0.042 0.000 0.987 88 E CA 1.543 57.921 56.400 -0.037 0.000 0.799 88 E CB -0.392 29.288 29.700 -0.033 0.000 0.752 88 E HN 0.297 nan 8.360 nan 0.000 0.449 89 A N 0.928 123.719 122.820 -0.048 0.000 1.892 89 A HA -0.206 4.114 4.320 0.000 0.000 0.218 89 A C 2.371 179.922 177.584 -0.054 0.000 1.188 89 A CA 1.821 53.825 52.037 -0.056 0.000 0.631 89 A CB -0.977 17.983 19.000 -0.066 0.000 0.822 89 A HN 0.373 nan 8.150 nan 0.000 0.447 90 L N -0.562 120.631 121.223 -0.050 0.000 1.994 90 L HA -0.199 4.141 4.340 0.000 0.000 0.208 90 L C 3.035 179.881 176.870 -0.040 0.000 1.071 90 L CA 1.737 56.550 54.840 -0.045 0.000 0.745 90 L CB -0.628 41.406 42.059 -0.042 0.000 0.892 90 L HN 0.595 nan 8.230 nan 0.000 0.431 91 S N -0.704 114.974 115.700 -0.038 0.000 2.365 91 S HA -0.268 4.202 4.470 0.000 0.000 0.225 91 S C 2.043 176.623 174.600 -0.034 0.000 1.039 91 S CA 1.490 59.671 58.200 -0.032 0.000 1.033 91 S CB -0.197 62.985 63.200 -0.030 0.000 0.887 91 S HN 0.379 nan 8.310 nan 0.000 0.447 92 Q N 0.413 120.189 119.800 -0.039 0.000 2.084 92 Q HA -0.054 4.287 4.340 0.000 0.000 0.202 92 Q C 2.492 178.461 176.000 -0.051 0.000 0.978 92 Q CA 1.986 57.764 55.803 -0.042 0.000 0.844 92 Q CB -1.407 27.304 28.738 -0.044 0.000 0.898 92 Q HN 0.669 nan 8.270 nan 0.000 0.426 93 T N 0.979 115.498 114.554 -0.058 0.000 2.821 93 T HA -0.068 4.282 4.350 0.000 0.000 0.267 93 T C 2.124 176.777 174.700 -0.080 0.000 1.046 93 T CA 1.188 63.244 62.100 -0.074 0.000 1.139 93 T CB -0.178 68.645 68.868 -0.075 0.000 0.871 93 T HN 0.028 nan 8.240 nan 0.000 0.454 94 V N 2.417 122.297 119.914 -0.056 0.000 2.261 94 V HA -0.189 3.931 4.120 0.000 0.000 0.246 94 V C 2.823 178.892 176.094 -0.042 0.000 1.047 94 V CA 2.086 64.359 62.300 -0.045 0.000 1.015 94 V CB -1.059 30.752 31.823 -0.019 0.000 0.642 94 V HN 0.621 nan 8.190 nan 0.000 0.446 95 S N 1.084 116.764 115.700 -0.034 0.000 2.382 95 S HA -0.118 4.352 4.470 0.000 0.000 0.228 95 S C 2.121 176.699 174.600 -0.038 0.000 1.027 95 S CA 1.347 59.531 58.200 -0.026 0.000 0.991 95 S CB -1.106 62.081 63.200 -0.022 0.000 0.823 95 S HN 0.570 nan 8.310 nan 0.000 0.469 96 G N 1.855 110.621 108.800 -0.056 0.000 2.422 96 G HA2 -0.039 3.921 3.960 0.000 0.000 0.218 96 G HA3 -0.039 3.921 3.960 0.000 0.000 0.218 96 G C 1.422 176.264 174.900 -0.097 0.000 1.146 96 G CA 0.848 45.907 45.100 -0.068 0.000 0.769 96 G HN 0.501 nan 8.290 nan 0.000 0.547 97 L N 0.516 121.652 121.223 -0.146 0.000 2.072 97 L HA 0.088 4.428 4.340 0.000 0.000 0.205 97 L C 3.138 179.942 176.870 -0.110 0.000 1.079 97 L CA 0.924 55.603 54.840 -0.269 0.000 0.752 97 L CB -0.534 41.240 42.059 -0.475 0.000 0.906 97 L HN 0.307 nan 8.230 nan 0.000 0.436 98 G N -0.551 108.240 108.800 -0.016 0.000 2.422 98 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 98 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 98 G C 1.746 176.672 174.900 0.042 0.000 1.140 98 G CA 0.430 45.567 45.100 0.062 0.000 0.775 98 G HN 0.219 nan 8.290 nan 0.000 0.545 99 R N -0.297 120.207 120.500 0.007 0.000 2.051 99 R HA 0.197 4.537 4.340 0.000 0.000 0.225 99 R C 2.547 178.852 176.300 0.008 0.000 1.155 99 R CA 0.641 56.744 56.100 0.005 0.000 0.945 99 R CB -0.368 29.925 30.300 -0.010 0.000 0.840 99 R HN 0.322 nan 8.270 nan 0.000 0.432 100 L N 0.393 121.610 121.223 -0.009 0.000 2.093 100 L HA -0.118 4.223 4.340 0.000 0.000 0.208 100 L C 1.622 178.508 176.870 0.027 0.000 1.085 100 L CA 1.113 55.950 54.840 -0.005 0.000 0.755 100 L CB -0.017 42.023 42.059 -0.032 0.000 0.904 100 L HN 0.282 nan 8.230 nan 0.000 0.435 101 L N -1.723 119.535 121.223 0.059 0.000 3.086 101 L HA 0.202 4.542 4.340 0.000 0.000 0.274 101 L C 0.300 177.318 176.870 0.246 0.000 1.184 101 L CA -0.195 54.746 54.840 0.168 0.000 1.002 101 L CB 0.235 42.433 42.059 0.231 0.000 1.383 101 L HN 0.161 nan 8.230 nan 0.000 0.582 102 N N 0.471 119.273 118.700 0.170 0.000 2.725 102 N HA -0.281 4.459 4.740 0.000 0.000 0.251 102 N C -0.415 175.206 175.510 0.186 0.000 1.031 102 N CA 0.531 53.662 53.050 0.136 0.000 0.720 102 N CB -1.429 37.102 38.487 0.074 0.000 0.930 102 N HN 0.359 nan 8.380 nan 0.000 0.543 103 Y N -0.124 120.176 120.300 0.000 0.000 2.357 103 Y HA 0.121 4.671 4.550 0.000 0.000 0.340 103 Y C 1.547 177.449 175.900 0.003 0.000 1.260 103 Y CA -0.144 57.957 58.100 0.002 0.000 1.425 103 Y CB 0.716 39.176 38.460 0.001 0.000 1.326 103 Y HN 0.028 nan 8.280 nan 0.000 0.580 104 T N 4.791 119.391 114.554 0.076 0.000 2.814 104 T HA 0.281 4.631 4.350 0.000 0.000 0.297 104 T C -0.364 174.399 174.700 0.105 0.000 0.956 104 T CA -0.359 61.777 62.100 0.059 0.000 1.123 104 T CB -0.134 68.740 68.868 0.009 0.000 0.902 104 T HN 0.242 nan 8.240 nan 0.000 0.528 105 L N 3.193 124.465 121.223 0.082 0.000 2.347 105 L HA 0.777 5.117 4.340 0.000 0.000 0.268 105 L C 0.583 177.484 176.870 0.052 0.000 1.019 105 L CA -0.699 54.185 54.840 0.075 0.000 0.806 105 L CB 0.972 43.066 42.059 0.058 0.000 1.339 105 L HN 0.839 nan 8.230 nan 0.000 0.463 106 C N -3.076 116.251 119.300 0.045 0.000 3.235 106 C HA 0.734 5.194 4.460 0.000 0.000 0.351 106 C C -0.622 174.385 174.990 0.030 0.000 1.520 106 C CA -0.898 58.142 59.018 0.038 0.000 1.474 106 C CB 1.592 29.359 27.740 0.044 0.000 2.019 106 C HN 0.698 nan 8.230 nan 0.000 0.446 107 E N 0.959 121.176 120.200 0.029 0.000 2.313 107 E HA 0.283 4.633 4.350 0.000 0.000 0.272 107 E C -0.487 176.127 176.600 0.023 0.000 1.038 107 E CA -0.179 56.234 56.400 0.022 0.000 0.863 107 E CB 1.343 31.056 29.700 0.022 0.000 1.060 107 E HN 0.812 nan 8.360 nan 0.000 0.402 108 M N 1.933 121.538 119.600 0.007 0.000 2.233 108 M HA 0.135 4.615 4.480 0.000 0.000 0.350 108 M C -0.353 175.937 176.300 -0.017 0.000 1.176 108 M CA 0.204 55.501 55.300 -0.006 0.000 1.150 108 M CB 0.527 33.112 32.600 -0.025 0.000 1.530 108 M HN 0.549 nan 8.290 nan 0.000 0.459 109 T N 2.018 116.545 114.554 -0.045 0.000 2.901 109 T HA 0.774 5.124 4.350 0.000 0.000 0.293 109 T C -1.381 173.074 174.700 -0.409 0.000 1.084 109 T CA -1.149 60.897 62.100 -0.089 0.000 1.008 109 T CB 1.909 70.863 68.868 0.143 0.000 1.170 109 T HN 0.725 nan 8.240 nan 0.000 0.509 110 K N 0.299 120.457 120.400 -0.403 0.000 2.527 110 K HA 0.666 4.986 4.320 0.000 0.000 0.260 110 K C -1.603 174.871 176.600 -0.209 0.000 0.937 110 K CA -0.868 55.149 56.287 -0.450 0.000 0.826 110 K CB 2.143 34.520 32.500 -0.206 0.000 1.359 110 K HN 0.546 nan 8.250 nan 0.000 0.434 111 S N 1.861 117.497 115.700 -0.108 0.000 2.561 111 S HA 0.635 5.105 4.470 0.000 0.000 0.303 111 S C -0.607 174.026 174.600 0.055 0.000 1.110 111 S CA -0.809 57.439 58.200 0.080 0.000 1.034 111 S CB 0.677 64.018 63.200 0.236 0.000 1.010 111 S HN 0.455 nan 8.310 nan 0.000 0.482 112 L N 2.285 123.553 121.223 0.076 0.000 2.371 112 L HA 0.772 5.112 4.340 0.000 0.000 0.262 112 L C -0.187 176.764 176.870 0.135 0.000 1.006 112 L CA -0.878 54.035 54.840 0.123 0.000 0.818 112 L CB 1.427 43.542 42.059 0.094 0.000 1.354 112 L HN 0.551 nan 8.230 nan 0.000 0.415 113 E N 0.000 120.319 120.200 0.199 0.000 2.725 113 E HA 0.000 4.350 4.350 0.000 0.000 0.291 113 E CA 0.000 56.437 56.400 0.062 0.000 0.976 113 E CB 0.000 29.721 29.700 0.035 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440