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_d 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 1.253 121.456 120.200 0.005 0.000 2.272 4 E HA 0.360 4.710 4.350 0.000 0.000 0.269 4 E C -1.382 175.222 176.600 0.007 0.000 0.877 4 E CA -0.660 55.744 56.400 0.006 0.000 0.755 4 E CB 2.226 31.929 29.700 0.006 0.000 1.192 4 E HN 0.214 nan 8.360 nan 0.000 0.422 5 R N 2.795 123.300 120.500 0.008 0.000 2.295 5 R HA 0.475 4.815 4.340 0.000 0.000 0.324 5 R C -0.423 175.883 176.300 0.011 0.000 0.968 5 R CA -0.688 55.417 56.100 0.010 0.000 0.837 5 R CB 0.973 31.278 30.300 0.009 0.000 1.133 5 R HN 0.323 nan 8.270 nan 0.000 0.450 6 I N 4.736 125.314 120.570 0.014 0.000 2.509 6 I HA 0.383 4.553 4.170 0.000 0.000 0.293 6 I C 0.389 176.519 176.117 0.021 0.000 1.020 6 I CA -0.995 60.314 61.300 0.015 0.000 1.088 6 I CB 1.836 39.845 38.000 0.016 0.000 1.267 6 I HN 0.533 nan 8.210 nan 0.000 0.430 7 I N 5.200 125.781 120.570 0.018 0.000 2.428 7 I HA 0.227 4.397 4.170 0.000 0.000 0.289 7 I C 0.015 176.148 176.117 0.026 0.000 1.019 7 I CA -0.362 60.951 61.300 0.022 0.000 1.351 7 I CB 0.672 38.679 38.000 0.011 0.000 1.412 7 I HN 0.463 nan 8.210 nan 0.000 0.513 8 Q N 6.190 126.018 119.800 0.047 0.000 2.337 8 Q HA 0.308 4.648 4.340 0.000 0.000 0.264 8 Q C -1.203 174.835 176.000 0.064 0.000 1.007 8 Q CA -0.553 55.287 55.803 0.061 0.000 0.727 8 Q CB 1.923 30.715 28.738 0.091 0.000 1.256 8 Q HN 0.521 nan 8.270 nan 0.000 0.467 9 E N 3.276 123.466 120.200 -0.016 0.000 2.166 9 E HA 0.117 4.467 4.350 0.000 0.000 0.279 9 E C -0.638 175.912 176.600 -0.084 0.000 1.095 9 E CA -0.159 56.157 56.400 -0.139 0.000 0.888 9 E CB 0.204 29.821 29.700 -0.138 0.000 1.041 9 E HN 0.356 nan 8.360 nan 0.000 0.414 10 F N 1.508 121.457 119.950 -0.002 0.000 2.385 10 F HA 0.551 5.078 4.527 -0.000 0.000 0.336 10 F C -0.049 175.749 175.800 -0.004 0.000 1.100 10 F CA -1.191 56.807 58.000 -0.002 0.000 1.116 10 F CB 0.582 39.582 39.000 0.000 0.000 1.166 10 F HN 0.070 nan 8.300 nan 0.000 0.511 11 V N -0.141 119.885 119.914 0.187 0.000 3.087 11 V HA 0.698 4.818 4.120 0.000 0.000 0.306 11 V C -2.755 173.399 176.094 0.101 0.000 1.187 11 V CA -2.091 60.276 62.300 0.111 0.000 0.999 11 V CB 1.074 32.910 31.823 0.022 0.000 1.049 11 V HN 0.758 nan 8.190 nan 0.000 0.431 12 P HA 0.521 nan 4.420 nan 0.000 0.271 12 P C 0.342 177.636 177.300 -0.010 0.000 1.216 12 P CA 0.436 63.558 63.100 0.036 0.000 0.776 12 P CB 0.725 32.443 31.700 0.031 0.000 0.881 13 G N 1.500 110.281 108.800 -0.031 0.000 2.580 13 G HA2 0.377 4.337 3.960 0.000 0.000 0.278 13 G HA3 0.377 4.337 3.960 0.000 0.000 0.278 13 G C -0.820 173.978 174.900 -0.169 0.000 1.212 13 G CA -0.715 44.336 45.100 -0.081 0.000 0.939 13 G HN 0.413 nan 8.290 nan 0.000 0.513 14 K N 0.622 120.843 120.400 -0.299 0.000 2.449 14 K HA 0.327 4.647 4.320 0.000 0.000 0.257 14 K C -0.656 175.582 176.600 -0.603 0.000 0.989 14 K CA -0.217 55.648 56.287 -0.703 0.000 0.916 14 K CB 1.512 33.419 32.500 -0.989 0.000 1.136 14 K HN 0.602 nan 8.250 nan 0.000 0.439 15 Q N 1.957 121.580 119.800 -0.296 0.000 2.352 15 Q HA 0.229 4.569 4.340 0.000 0.000 0.270 15 Q C -1.658 174.459 176.000 0.195 0.000 1.006 15 Q CA -0.697 55.115 55.803 0.016 0.000 0.880 15 Q CB 2.035 30.765 28.738 -0.013 0.000 1.392 15 Q HN 0.300 nan 8.270 nan 0.000 0.401 16 V N 3.975 124.019 119.914 0.217 0.000 2.334 16 V HA 0.203 4.323 4.120 0.000 0.000 0.267 16 V C 0.647 176.794 176.094 0.088 0.000 1.040 16 V CA -0.013 62.373 62.300 0.145 0.000 0.866 16 V CB 0.834 32.724 31.823 0.112 0.000 1.019 16 V HN 0.997 nan 8.190 nan 0.000 0.468 17 T N 5.356 119.953 114.554 0.072 0.000 2.937 17 T HA 0.205 4.555 4.350 0.000 0.000 0.260 17 T C 0.230 174.960 174.700 0.049 0.000 1.051 17 T CA 0.919 63.050 62.100 0.052 0.000 1.141 17 T CB -0.060 68.834 68.868 0.044 0.000 0.879 17 T HN 0.550 nan 8.240 nan 0.000 0.459 18 L N -1.848 119.407 121.223 0.053 0.000 2.506 18 L HA 0.917 5.257 4.340 0.000 0.000 0.257 18 L C -1.497 175.411 176.870 0.064 0.000 0.964 18 L CA -1.794 53.081 54.840 0.059 0.000 0.836 18 L CB 1.685 43.776 42.059 0.054 0.000 1.384 18 L HN -0.150 nan 8.230 nan 0.000 0.410 19 A N 0.685 123.550 122.820 0.075 0.000 2.605 19 A HA 0.684 5.004 4.320 0.000 0.000 0.293 19 A C -1.533 176.103 177.584 0.087 0.000 1.216 19 A CA -0.207 51.867 52.037 0.061 0.000 0.742 19 A CB -0.031 18.985 19.000 0.026 0.000 1.170 19 A HN 0.953 nan 8.150 nan 0.000 0.443 20 H N 2.104 121.171 119.070 -0.004 0.000 2.495 20 H HA 0.629 5.185 4.556 0.000 0.000 0.348 20 H C -0.850 174.472 175.328 -0.009 0.000 1.113 20 H CA -0.614 55.433 56.048 -0.003 0.000 1.195 20 H CB 1.360 31.125 29.762 0.005 0.000 1.521 20 H HN 0.577 nan 8.280 nan 0.000 0.509 21 L N 7.002 128.005 121.223 -0.367 0.000 2.295 21 L HA 0.462 4.802 4.340 0.000 0.000 0.285 21 L C -1.194 175.561 176.870 -0.193 0.000 1.035 21 L CA -0.535 54.180 54.840 -0.208 0.000 0.806 21 L CB 0.576 42.526 42.059 -0.181 0.000 1.214 21 L HN 0.792 nan 8.230 nan 0.000 0.426 22 I N 5.567 126.119 120.570 -0.030 0.000 2.495 22 I HA 0.309 4.479 4.170 0.000 0.000 0.277 22 I C 0.229 176.312 176.117 -0.057 0.000 1.045 22 I CA -0.428 60.881 61.300 0.015 0.000 1.135 22 I CB 1.647 39.712 38.000 0.108 0.000 1.241 22 I HN 0.727 nan 8.210 nan 0.000 0.469 23 A N 4.060 126.800 122.820 -0.134 0.000 2.363 23 A HA 0.479 4.799 4.320 0.000 0.000 0.270 23 A C 0.105 177.486 177.584 -0.337 0.000 1.121 23 A CA 0.013 51.825 52.037 -0.374 0.000 0.800 23 A CB -0.290 18.394 19.000 -0.526 0.000 1.052 23 A HN 0.934 nan 8.150 nan 0.000 0.493 24 H N -0.107 118.975 119.070 0.020 0.000 2.794 24 H HA -0.116 4.440 4.556 0.000 0.000 0.334 24 H C -2.265 173.077 175.328 0.023 0.000 1.154 24 H CA 0.288 56.347 56.048 0.018 0.000 1.129 24 H CB -1.523 28.247 29.762 0.014 0.000 1.600 24 H HN 0.600 nan 8.280 nan 0.000 0.410 25 P HA 0.075 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 1.619 64.757 63.100 0.062 0.000 0.812 25 P CB 0.608 32.333 31.700 0.040 0.000 0.792 26 G N 0.119 108.954 108.800 0.059 0.000 2.690 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 0.479 175.395 174.900 0.026 0.000 1.277 26 G CA -0.061 45.065 45.100 0.044 0.000 0.799 26 G HN 0.206 nan 8.290 nan 0.000 0.613 27 E N -0.178 120.033 120.200 0.018 0.000 2.106 27 E HA -0.144 4.206 4.350 0.000 0.000 0.192 27 E C 2.019 178.623 176.600 0.007 0.000 0.984 27 E CA 1.572 57.976 56.400 0.008 0.000 0.806 27 E CB -0.007 29.695 29.700 0.004 0.000 0.750 27 E HN 0.671 nan 8.360 nan 0.000 0.458 28 E N 0.247 120.453 120.200 0.011 0.000 2.031 28 E HA -0.225 4.125 4.350 0.000 0.000 0.193 28 E C 2.244 178.853 176.600 0.014 0.000 0.994 28 E CA 1.165 57.571 56.400 0.010 0.000 0.800 28 E CB -0.176 29.530 29.700 0.011 0.000 0.752 28 E HN 0.263 nan 8.360 nan 0.000 0.447 29 L N 0.946 122.182 121.223 0.020 0.000 2.046 29 L HA -0.102 4.238 4.340 0.000 0.000 0.208 29 L C 2.319 179.207 176.870 0.029 0.000 1.077 29 L CA 2.262 57.118 54.840 0.027 0.000 0.747 29 L CB -0.827 41.252 42.059 0.033 0.000 0.896 29 L HN 0.255 nan 8.230 nan 0.000 0.432 30 A N -0.753 122.080 122.820 0.021 0.000 1.908 30 A HA -0.291 4.029 4.320 0.000 0.000 0.218 30 A C 2.465 180.055 177.584 0.010 0.000 1.181 30 A CA 2.129 54.173 52.037 0.012 0.000 0.627 30 A CB -0.622 18.372 19.000 -0.009 0.000 0.818 30 A HN 0.497 nan 8.150 nan 0.000 0.445 31 K N -0.576 119.828 120.400 0.006 0.000 2.026 31 K HA -0.158 4.162 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 1.413 57.701 56.287 0.003 0.000 0.929 31 K CB -0.078 32.422 32.500 -0.000 0.000 0.713 31 K HN 0.192 nan 8.250 nan 0.000 0.439 32 K N 0.735 121.143 120.400 0.015 0.000 2.032 32 K HA -0.140 4.180 4.320 0.000 0.000 0.209 32 K C 2.073 178.690 176.600 0.029 0.000 1.048 32 K CA 1.396 57.692 56.287 0.015 0.000 0.927 32 K CB -0.357 32.154 32.500 0.018 0.000 0.712 32 K HN 0.289 nan 8.250 nan 0.000 0.441 33 I N -0.076 120.530 120.570 0.059 0.000 2.546 33 I HA -0.121 4.049 4.170 0.000 0.000 0.255 33 I C 0.882 177.093 176.117 0.156 0.000 1.163 33 I CA 0.899 62.275 61.300 0.126 0.000 1.457 33 I CB -0.202 37.890 38.000 0.153 0.000 1.092 33 I HN 0.381 nan 8.210 nan 0.000 0.434 34 G N 1.809 110.662 108.800 0.088 0.000 2.255 34 G HA2 -0.152 3.808 3.960 0.000 0.000 0.239 34 G HA3 -0.152 3.808 3.960 0.000 0.000 0.239 34 G C -0.036 174.922 174.900 0.096 0.000 1.083 34 G CA 0.137 45.284 45.100 0.079 0.000 0.826 34 G HN 0.359 nan 8.290 nan 0.000 0.493 35 V N -3.757 116.171 119.914 0.023 0.000 3.102 35 V HA 0.972 5.092 4.120 0.000 0.000 0.312 35 V C -2.204 173.775 176.094 -0.191 0.000 1.135 35 V CA -2.802 59.435 62.300 -0.105 0.000 1.022 35 V CB 1.716 33.484 31.823 -0.091 0.000 1.056 35 V HN 0.085 nan 8.190 nan 0.000 0.436 36 P HA 0.288 nan 4.420 nan 0.000 0.269 36 P C -0.910 176.280 177.300 -0.184 0.000 1.215 36 P CA 0.218 63.142 63.100 -0.294 0.000 0.780 36 P CB 0.337 31.769 31.700 -0.447 0.000 0.898 37 D N 0.909 121.246 120.400 -0.105 0.000 2.383 37 D HA 0.431 5.071 4.640 0.000 0.000 0.248 37 D C 0.363 176.638 176.300 -0.042 0.000 1.170 37 D CA 0.566 54.533 54.000 -0.055 0.000 0.977 37 D CB 0.274 41.057 40.800 -0.029 0.000 1.120 37 D HN 0.464 nan 8.370 nan 0.000 0.481 38 A N -0.345 122.470 122.820 -0.007 0.000 2.887 38 A HA -0.075 4.245 4.320 0.000 0.000 0.257 38 A C 0.204 177.796 177.584 0.013 0.000 1.372 38 A CA 1.102 53.148 52.037 0.014 0.000 0.879 38 A CB -2.464 16.542 19.000 0.009 0.000 1.082 38 A HN 1.097 nan 8.150 nan 0.000 0.703 39 V N -4.385 115.529 119.914 0.001 0.000 2.962 39 V HA 0.990 5.110 4.120 0.000 0.000 0.313 39 V C 0.474 176.571 176.094 0.004 0.000 1.099 39 V CA -0.613 61.702 62.300 0.024 0.000 0.971 39 V CB 1.433 33.306 31.823 0.083 0.000 1.028 39 V HN 1.952 nan 8.190 nan 0.000 0.430 40 A N 3.628 126.441 122.820 -0.011 0.000 2.327 40 A HA 0.810 5.130 4.320 0.000 0.000 0.255 40 A C -0.211 177.388 177.584 0.025 0.000 1.099 40 A CA -0.374 51.635 52.037 -0.047 0.000 0.801 40 A CB 0.207 19.157 19.000 -0.083 0.000 1.062 40 A HN 0.988 nan 8.150 nan 0.000 0.496 41 I N -0.293 120.282 120.570 0.009 0.000 2.619 41 I HA 0.483 4.653 4.170 0.000 0.000 0.292 41 I C 0.304 176.432 176.117 0.018 0.000 1.100 41 I CA -0.437 60.887 61.300 0.041 0.000 1.043 41 I CB 2.431 40.460 38.000 0.048 0.000 1.239 41 I HN 0.758 nan 8.210 nan 0.000 0.420 42 G N 6.857 115.661 108.800 0.007 0.000 2.416 42 G HA2 0.768 4.728 3.960 0.000 0.000 0.324 42 G HA3 0.768 4.728 3.960 0.000 0.000 0.324 42 G C -1.025 173.868 174.900 -0.012 0.000 1.194 42 G CA -0.354 44.742 45.100 -0.008 0.000 0.922 42 G HN 0.439 nan 8.290 nan 0.000 0.467 43 I N 2.092 122.679 120.570 0.028 0.000 2.436 43 I HA 0.428 4.598 4.170 0.000 0.000 0.289 43 I C -0.247 175.891 176.117 0.036 0.000 1.010 43 I CA -0.460 60.856 61.300 0.027 0.000 1.098 43 I CB 2.124 40.164 38.000 0.068 0.000 1.266 43 I HN 0.185 nan 8.210 nan 0.000 0.434 44 M N 5.060 124.668 119.600 0.013 0.000 2.393 44 M HA 0.401 4.881 4.480 0.000 0.000 0.299 44 M C -0.435 175.889 176.300 0.040 0.000 1.103 44 M CA -0.667 54.648 55.300 0.025 0.000 0.910 44 M CB 2.601 35.203 32.600 0.005 0.000 1.659 44 M HN 0.561 nan 8.290 nan 0.000 0.445 45 T N 2.179 116.764 114.554 0.051 0.000 2.794 45 T HA 0.842 5.192 4.350 0.000 0.000 0.280 45 T C -0.873 173.869 174.700 0.071 0.000 0.987 45 T CA -0.634 61.504 62.100 0.062 0.000 0.993 45 T CB 0.797 69.699 68.868 0.058 0.000 0.939 45 T HN 0.625 nan 8.240 nan 0.000 0.449 46 L N 2.601 123.873 121.223 0.081 0.000 2.401 46 L HA 0.698 5.038 4.340 0.000 0.000 0.266 46 L C -0.254 176.683 176.870 0.111 0.000 0.991 46 L CA -0.922 53.985 54.840 0.113 0.000 0.818 46 L CB 2.863 44.984 42.059 0.104 0.000 1.321 46 L HN 0.730 nan 8.230 nan 0.000 0.413 47 T N 1.874 116.507 114.554 0.131 0.000 2.881 47 T HA 0.480 4.830 4.350 0.000 0.000 0.290 47 T C -2.709 172.028 174.700 0.061 0.000 1.000 47 T CA -1.191 60.954 62.100 0.074 0.000 0.978 47 T CB 2.311 71.195 68.868 0.027 0.000 0.997 47 T HN 0.283 nan 8.240 nan 0.000 0.443 48 P HA 0.218 nan 4.420 nan 0.000 0.277 48 P C 1.167 178.508 177.300 0.069 0.000 1.276 48 P CA -0.292 62.840 63.100 0.055 0.000 0.788 48 P CB 0.460 32.186 31.700 0.043 0.000 1.114 49 G N 0.243 109.073 108.800 0.049 0.000 2.450 49 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 49 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 49 G C 1.128 176.026 174.900 -0.002 0.000 1.130 49 G CA 0.644 45.765 45.100 0.034 0.000 0.760 49 G HN 0.455 nan 8.290 nan 0.000 0.557 50 E N 0.263 120.457 120.200 -0.010 0.000 2.409 50 E HA 0.007 4.357 4.350 0.000 0.000 0.198 50 E C 2.560 179.160 176.600 -0.000 0.000 1.024 50 E CA 0.833 57.215 56.400 -0.031 0.000 0.861 50 E CB -0.299 29.387 29.700 -0.024 0.000 0.788 50 E HN 0.323 nan 8.360 nan 0.000 0.521 51 T N 0.070 114.651 114.554 0.045 0.000 2.929 51 T HA -0.130 4.220 4.350 0.000 0.000 0.271 51 T C 1.887 176.583 174.700 -0.006 0.000 1.085 51 T CA 0.948 63.077 62.100 0.048 0.000 1.125 51 T CB -0.174 68.781 68.868 0.145 0.000 0.874 51 T HN 0.297 nan 8.240 nan 0.000 0.494 52 A N 1.580 124.400 122.820 -0.000 0.000 1.972 52 A HA -0.055 4.265 4.320 0.000 0.000 0.219 52 A C 2.251 179.818 177.584 -0.029 0.000 1.169 52 A CA 1.336 53.367 52.037 -0.010 0.000 0.635 52 A CB -0.631 18.377 19.000 0.013 0.000 0.810 52 A HN 0.514 nan 8.150 nan 0.000 0.446 53 M N -0.712 118.867 119.600 -0.035 0.000 2.200 53 M HA -0.004 4.476 4.480 0.000 0.000 0.265 53 M C 1.977 178.248 176.300 -0.047 0.000 1.066 53 M CA 1.331 56.608 55.300 -0.040 0.000 1.127 53 M CB -0.499 32.076 32.600 -0.042 0.000 1.379 53 M HN 0.346 nan 8.290 nan 0.000 0.420 54 I N 0.462 121.001 120.570 -0.052 0.000 2.202 54 I HA -0.214 3.956 4.170 0.000 0.000 0.242 54 I C 2.818 178.883 176.117 -0.086 0.000 1.091 54 I CA 1.212 62.471 61.300 -0.069 0.000 1.368 54 I CB -0.715 37.236 38.000 -0.081 0.000 1.058 54 I HN 0.253 nan 8.210 nan 0.000 0.410 55 A N 1.203 123.967 122.820 -0.092 0.000 1.902 55 A HA -0.126 4.194 4.320 0.000 0.000 0.217 55 A C 2.452 179.988 177.584 -0.080 0.000 1.181 55 A CA 1.902 53.882 52.037 -0.095 0.000 0.623 55 A CB -1.473 17.476 19.000 -0.085 0.000 0.818 55 A HN 0.469 nan 8.150 nan 0.000 0.443 56 G N -0.057 108.702 108.800 -0.069 0.000 2.476 56 G HA2 -0.355 3.605 3.960 0.000 0.000 0.218 56 G HA3 -0.355 3.605 3.960 0.000 0.000 0.218 56 G C 1.313 176.167 174.900 -0.077 0.000 1.164 56 G CA 1.563 46.621 45.100 -0.070 0.000 0.768 56 G HN 0.574 nan 8.290 nan 0.000 0.560 57 D N 0.375 120.733 120.400 -0.070 0.000 2.092 57 D HA -0.108 4.532 4.640 0.000 0.000 0.193 57 D C 2.635 178.891 176.300 -0.073 0.000 0.994 57 D CA 0.921 54.880 54.000 -0.068 0.000 0.828 57 D CB -0.369 40.396 40.800 -0.059 0.000 0.963 57 D HN 0.302 nan 8.370 nan 0.000 0.450 58 L N 0.137 121.314 121.223 -0.076 0.000 1.990 58 L HA -0.205 4.135 4.340 0.000 0.000 0.213 58 L C 2.716 179.541 176.870 -0.075 0.000 1.072 58 L CA 1.483 56.279 54.840 -0.075 0.000 0.755 58 L CB -0.863 41.145 42.059 -0.084 0.000 0.889 58 L HN 0.105 nan 8.230 nan 0.000 0.432 59 A N 0.101 122.872 122.820 -0.081 0.000 1.908 59 A HA -0.183 4.137 4.320 0.000 0.000 0.218 59 A C 2.273 179.801 177.584 -0.093 0.000 1.181 59 A CA 1.515 53.502 52.037 -0.084 0.000 0.627 59 A CB -0.781 18.166 19.000 -0.089 0.000 0.818 59 A HN 0.375 nan 8.150 nan 0.000 0.445 60 L N -0.980 120.179 121.223 -0.105 0.000 2.079 60 L HA -0.207 4.133 4.340 0.000 0.000 0.210 60 L C 2.420 179.231 176.870 -0.099 0.000 1.081 60 L CA 1.752 56.517 54.840 -0.124 0.000 0.752 60 L CB -0.359 41.619 42.059 -0.135 0.000 0.896 60 L HN 0.380 nan 8.230 nan 0.000 0.433 61 K N -0.627 119.725 120.400 -0.080 0.000 2.418 61 K HA 0.046 4.366 4.320 0.000 0.000 0.195 61 K C 1.983 178.549 176.600 -0.056 0.000 1.035 61 K CA 0.711 56.960 56.287 -0.064 0.000 1.003 61 K CB 0.122 32.588 32.500 -0.056 0.000 0.793 61 K HN 0.245 nan 8.250 nan 0.000 0.494 62 A N 1.060 123.844 122.820 -0.059 0.000 1.984 62 A HA 0.343 4.663 4.320 0.000 0.000 0.214 62 A C 0.896 178.453 177.584 -0.046 0.000 1.173 62 A CA 0.899 52.906 52.037 -0.050 0.000 0.673 62 A CB 0.217 19.185 19.000 -0.052 0.000 0.830 62 A HN 0.239 nan 8.150 nan 0.000 0.453 63 A N -1.116 121.673 122.820 -0.052 0.000 2.557 63 A HA 0.526 4.846 4.320 0.000 0.000 0.292 63 A C -1.697 175.860 177.584 -0.046 0.000 1.139 63 A CA -0.227 51.784 52.037 -0.043 0.000 0.665 63 A CB 0.152 19.127 19.000 -0.041 0.000 1.285 63 A HN -0.052 nan 8.150 nan 0.000 0.433 64 D N 1.106 121.489 120.400 -0.027 0.000 2.551 64 D HA 0.406 5.046 4.640 0.000 0.000 0.223 64 D C 0.042 176.344 176.300 0.004 0.000 1.144 64 D CA 0.432 54.429 54.000 -0.006 0.000 1.025 64 D CB -0.480 40.327 40.800 0.013 0.000 1.085 64 D HN 0.735 nan 8.370 nan 0.000 0.506 65 V N -0.323 119.569 119.914 -0.037 0.000 3.158 65 V HA 0.666 4.786 4.120 0.000 0.000 0.315 65 V C -0.238 175.781 176.094 -0.125 0.000 1.148 65 V CA -0.806 61.446 62.300 -0.081 0.000 1.042 65 V CB 2.232 33.981 31.823 -0.125 0.000 1.101 65 V HN 0.318 nan 8.190 nan 0.000 0.448 66 H N -0.037 118.702 119.070 -0.550 0.000 2.895 66 H HA 0.557 5.113 4.556 0.000 0.000 0.373 66 H C -1.173 173.832 175.328 -0.539 0.000 1.174 66 H CA -0.723 54.967 56.048 -0.596 0.000 1.144 66 H CB 2.586 31.860 29.762 -0.813 0.000 1.793 66 H HN 0.589 nan 8.280 nan 0.000 0.551 67 I N 2.165 122.644 120.570 -0.152 0.000 2.322 67 I HA 0.017 4.187 4.170 0.000 0.000 0.292 67 I C 1.511 177.727 176.117 0.165 0.000 1.060 67 I CA 0.147 61.425 61.300 -0.036 0.000 1.309 67 I CB 1.063 39.050 38.000 -0.023 0.000 1.415 67 I HN 0.804 nan 8.210 nan 0.000 0.492 68 G N 7.465 116.391 108.800 0.211 0.000 2.414 68 G HA2 -0.080 3.880 3.960 0.000 0.000 0.215 68 G HA3 -0.080 3.880 3.960 0.000 0.000 0.215 68 G C 0.294 175.350 174.900 0.261 0.000 1.188 68 G CA 0.744 46.020 45.100 0.294 0.000 0.783 68 G HN 0.653 nan 8.290 nan 0.000 0.537 69 F N -3.019 117.005 119.950 0.124 0.000 2.741 69 F HA 0.714 5.241 4.527 0.000 0.000 0.311 69 F C -1.564 174.277 175.800 0.068 0.000 1.149 69 F CA -1.593 56.460 58.000 0.088 0.000 0.930 69 F CB 1.518 40.565 39.000 0.078 0.000 1.312 69 F HN 0.046 nan 8.300 nan 0.000 0.450 70 L N 2.165 123.586 121.223 0.330 0.000 2.406 70 L HA 0.497 4.837 4.340 0.000 0.000 0.272 70 L C -1.760 175.262 176.870 0.254 0.000 0.980 70 L CA -0.382 54.574 54.840 0.194 0.000 0.831 70 L CB 1.545 43.654 42.059 0.084 0.000 1.253 70 L HN 0.811 nan 8.230 nan 0.000 0.406 71 D N 4.425 124.977 120.400 0.253 0.000 2.464 71 D HA 0.193 4.833 4.640 0.000 0.000 0.243 71 D C 0.892 177.259 176.300 0.112 0.000 1.104 71 D CA -0.483 53.665 54.000 0.246 0.000 0.883 71 D CB 1.103 42.087 40.800 0.306 0.000 1.050 71 D HN 0.650 nan 8.370 nan 0.000 0.524 72 R N 2.170 122.621 120.500 -0.082 0.000 2.323 72 R HA 0.042 4.382 4.340 0.000 0.000 0.198 72 R C 0.327 176.415 176.300 -0.354 0.000 0.988 72 R CA 0.635 56.578 56.100 -0.262 0.000 1.041 72 R CB -0.226 29.836 30.300 -0.396 0.000 0.926 72 R HN 0.219 nan 8.270 nan 0.000 0.476 73 F N 0.829 120.807 119.950 0.048 0.000 2.298 73 F HA 0.088 4.615 4.527 0.000 0.000 0.282 73 F C 2.699 178.522 175.800 0.038 0.000 1.045 73 F CA 0.812 58.834 58.000 0.036 0.000 1.280 73 F CB -0.373 38.642 39.000 0.025 0.000 1.114 73 F HN 0.087 nan 8.300 nan 0.000 0.546 74 S N -0.381 115.472 115.700 0.256 0.000 2.461 74 S HA 0.265 4.735 4.470 0.000 0.000 0.228 74 S C 1.792 176.464 174.600 0.120 0.000 1.005 74 S CA 0.620 58.914 58.200 0.156 0.000 0.942 74 S CB -0.246 63.038 63.200 0.140 0.000 0.776 74 S HN 0.702 nan 8.310 nan 0.000 0.514 75 G N 0.801 109.670 108.800 0.115 0.000 2.132 75 G HA2 -0.017 3.943 3.960 0.000 0.000 0.234 75 G HA3 -0.017 3.943 3.960 0.000 0.000 0.234 75 G C 0.145 175.103 174.900 0.097 0.000 0.989 75 G CA -0.072 45.081 45.100 0.087 0.000 0.676 75 G HN 1.223 nan 8.290 nan 0.000 0.522 76 A N -0.517 122.387 122.820 0.139 0.000 2.340 76 A HA 0.857 5.177 4.320 0.000 0.000 0.268 76 A C -0.186 177.468 177.584 0.117 0.000 1.100 76 A CA 0.232 52.364 52.037 0.158 0.000 0.803 76 A CB 1.279 20.445 19.000 0.276 0.000 1.043 76 A HN 1.660 nan 8.150 nan 0.000 0.488 77 L N 2.657 123.885 121.223 0.008 0.000 2.476 77 L HA 0.618 4.958 4.340 0.000 0.000 0.269 77 L C -1.412 175.308 176.870 -0.251 0.000 0.965 77 L CA -0.176 54.599 54.840 -0.108 0.000 0.845 77 L CB 2.094 44.116 42.059 -0.062 0.000 1.259 77 L HN 0.408 nan 8.230 nan 0.000 0.403 78 V N 6.287 125.883 119.914 -0.529 0.000 2.409 78 V HA 0.565 4.685 4.120 0.000 0.000 0.291 78 V C 0.138 176.077 176.094 -0.259 0.000 1.020 78 V CA -0.425 61.589 62.300 -0.478 0.000 0.848 78 V CB 1.542 32.860 31.823 -0.842 0.000 0.990 78 V HN 0.758 nan 8.190 nan 0.000 0.430 79 I N 3.328 123.825 120.570 -0.121 0.000 2.863 79 I HA 0.909 5.079 4.170 0.000 0.000 0.311 79 I C -0.833 175.309 176.117 0.042 0.000 1.026 79 I CA -0.904 60.349 61.300 -0.079 0.000 1.077 79 I CB 2.254 40.182 38.000 -0.120 0.000 1.262 79 I HN 0.685 nan 8.210 nan 0.000 0.461 80 Y N 1.052 121.341 120.300 -0.018 0.000 2.655 80 Y HA 0.989 5.539 4.550 0.000 0.000 0.336 80 Y C -0.198 175.702 175.900 -0.000 0.000 1.154 80 Y CA -0.419 57.670 58.100 -0.017 0.000 1.055 80 Y CB 1.195 39.644 38.460 -0.017 0.000 1.295 80 Y HN 1.115 nan 8.280 nan 0.000 0.465 81 G N 0.282 109.179 108.800 0.162 0.000 2.339 81 G HA2 0.383 4.343 3.960 0.000 0.000 0.275 81 G HA3 0.383 4.343 3.960 0.000 0.000 0.275 81 G C -1.120 173.804 174.900 0.040 0.000 1.323 81 G CA -0.567 44.572 45.100 0.065 0.000 0.927 81 G HN 1.405 nan 8.290 nan 0.000 0.486 82 S N -0.643 115.064 115.700 0.011 0.000 2.576 82 S HA 0.336 4.806 4.470 0.000 0.000 0.272 82 S C 1.638 176.223 174.600 -0.025 0.000 1.352 82 S CA 0.334 58.531 58.200 -0.004 0.000 1.021 82 S CB 1.439 64.637 63.200 -0.004 0.000 0.887 82 S HN 1.481 nan 8.310 nan 0.000 0.542 83 V N 3.073 122.961 119.914 -0.044 0.000 2.392 83 V HA -0.101 4.019 4.120 0.000 0.000 0.249 83 V C 2.709 178.777 176.094 -0.044 0.000 1.059 83 V CA 2.376 64.638 62.300 -0.063 0.000 1.051 83 V CB -1.799 29.975 31.823 -0.080 0.000 0.658 83 V HN 1.065 nan 8.190 nan 0.000 0.455 84 G N -0.623 108.159 108.800 -0.030 0.000 2.402 84 G HA2 -0.150 3.810 3.960 0.000 0.000 0.216 84 G HA3 -0.150 3.810 3.960 0.000 0.000 0.216 84 G C 1.772 176.656 174.900 -0.028 0.000 1.162 84 G CA 0.966 46.050 45.100 -0.025 0.000 0.777 84 G HN 0.601 nan 8.290 nan 0.000 0.539 85 A N 0.185 122.989 122.820 -0.026 0.000 1.877 85 A HA 0.079 4.399 4.320 0.000 0.000 0.216 85 A C 2.595 180.156 177.584 -0.039 0.000 1.186 85 A CA 1.823 53.843 52.037 -0.029 0.000 0.620 85 A CB -0.707 18.279 19.000 -0.023 0.000 0.822 85 A HN 0.247 nan 8.150 nan 0.000 0.443 86 V N 0.077 119.967 119.914 -0.040 0.000 2.407 86 V HA -0.265 3.855 4.120 0.000 0.000 0.248 86 V C 2.520 178.585 176.094 -0.049 0.000 1.055 86 V CA 2.318 64.590 62.300 -0.046 0.000 1.049 86 V CB -0.676 31.124 31.823 -0.039 0.000 0.662 86 V HN 0.769 nan 8.190 nan 0.000 0.455 87 E N 0.059 120.230 120.200 -0.048 0.000 2.072 87 E HA -0.290 4.060 4.350 0.000 0.000 0.191 87 E C 2.188 178.762 176.600 -0.043 0.000 0.985 87 E CA 1.567 57.937 56.400 -0.050 0.000 0.801 87 E CB 0.032 29.704 29.700 -0.048 0.000 0.750 87 E HN 0.679 nan 8.360 nan 0.000 0.452 88 E N 0.541 120.717 120.200 -0.039 0.000 2.046 88 E HA -0.119 4.231 4.350 0.000 0.000 0.190 88 E C 1.797 178.372 176.600 -0.041 0.000 0.982 88 E CA 1.479 57.857 56.400 -0.036 0.000 0.800 88 E CB -0.363 29.317 29.700 -0.032 0.000 0.756 88 E HN 0.292 nan 8.360 nan 0.000 0.449 89 A N 0.945 123.737 122.820 -0.047 0.000 1.892 89 A HA -0.191 4.129 4.320 0.000 0.000 0.218 89 A C 2.359 179.912 177.584 -0.053 0.000 1.188 89 A CA 1.754 53.758 52.037 -0.055 0.000 0.631 89 A CB -0.944 18.017 19.000 -0.065 0.000 0.822 89 A HN 0.370 nan 8.150 nan 0.000 0.447 90 L N -0.533 120.660 121.223 -0.049 0.000 1.994 90 L HA -0.196 4.144 4.340 0.000 0.000 0.208 90 L C 3.041 179.888 176.870 -0.039 0.000 1.071 90 L CA 1.730 56.544 54.840 -0.043 0.000 0.745 90 L CB -0.606 41.429 42.059 -0.041 0.000 0.892 90 L HN 0.595 nan 8.230 nan 0.000 0.431 91 S N -0.714 114.964 115.700 -0.037 0.000 2.365 91 S HA -0.260 4.210 4.470 0.000 0.000 0.225 91 S C 2.042 176.622 174.600 -0.033 0.000 1.039 91 S CA 1.420 59.601 58.200 -0.031 0.000 1.033 91 S CB -0.193 62.989 63.200 -0.029 0.000 0.887 91 S HN 0.375 nan 8.310 nan 0.000 0.447 92 Q N 0.463 120.240 119.800 -0.038 0.000 2.084 92 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 92 Q C 2.489 178.459 176.000 -0.050 0.000 0.978 92 Q CA 2.034 57.812 55.803 -0.041 0.000 0.844 92 Q CB -1.440 27.272 28.738 -0.043 0.000 0.898 92 Q HN 0.665 nan 8.270 nan 0.000 0.426 93 T N 0.990 115.510 114.554 -0.056 0.000 2.821 93 T HA -0.065 4.285 4.350 0.000 0.000 0.267 93 T C 2.128 176.782 174.700 -0.078 0.000 1.046 93 T CA 1.161 63.218 62.100 -0.072 0.000 1.139 93 T CB -0.169 68.655 68.868 -0.073 0.000 0.871 93 T HN 0.029 nan 8.240 nan 0.000 0.454 94 V N 2.424 122.305 119.914 -0.055 0.000 2.261 94 V HA -0.190 3.930 4.120 0.000 0.000 0.246 94 V C 2.824 178.893 176.094 -0.041 0.000 1.047 94 V CA 2.096 64.370 62.300 -0.043 0.000 1.015 94 V CB -1.076 30.737 31.823 -0.017 0.000 0.642 94 V HN 0.622 nan 8.190 nan 0.000 0.446 95 S N 1.093 116.773 115.700 -0.034 0.000 2.382 95 S HA -0.121 4.349 4.470 0.000 0.000 0.228 95 S C 2.124 176.702 174.600 -0.038 0.000 1.027 95 S CA 1.363 59.547 58.200 -0.026 0.000 0.991 95 S CB -1.131 62.056 63.200 -0.022 0.000 0.823 95 S HN 0.573 nan 8.310 nan 0.000 0.469 96 G N 1.906 110.673 108.800 -0.056 0.000 2.422 96 G HA2 -0.052 3.908 3.960 0.000 0.000 0.218 96 G HA3 -0.052 3.908 3.960 0.000 0.000 0.218 96 G C 1.427 176.268 174.900 -0.098 0.000 1.146 96 G CA 0.892 45.951 45.100 -0.069 0.000 0.769 96 G HN 0.505 nan 8.290 nan 0.000 0.547 97 L N 0.521 121.656 121.223 -0.147 0.000 2.072 97 L HA 0.086 4.426 4.340 0.000 0.000 0.205 97 L C 3.136 179.933 176.870 -0.121 0.000 1.079 97 L CA 0.918 55.594 54.840 -0.273 0.000 0.752 97 L CB -0.532 41.243 42.059 -0.472 0.000 0.906 97 L HN 0.310 nan 8.230 nan 0.000 0.436 98 G N -0.550 108.236 108.800 -0.023 0.000 2.422 98 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 98 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 98 G C 1.747 176.669 174.900 0.038 0.000 1.140 98 G CA 0.403 45.536 45.100 0.056 0.000 0.775 98 G HN 0.216 nan 8.290 nan 0.000 0.545 99 R N -0.279 120.223 120.500 0.003 0.000 2.051 99 R HA 0.192 4.532 4.340 0.000 0.000 0.225 99 R C 2.552 178.855 176.300 0.005 0.000 1.155 99 R CA 0.660 56.761 56.100 0.002 0.000 0.945 99 R CB -0.377 29.916 30.300 -0.012 0.000 0.840 99 R HN 0.321 nan 8.270 nan 0.000 0.432 100 L N 0.396 121.611 121.223 -0.014 0.000 2.083 100 L HA -0.124 4.216 4.340 0.000 0.000 0.209 100 L C 1.611 178.494 176.870 0.022 0.000 1.083 100 L CA 1.130 55.964 54.840 -0.010 0.000 0.752 100 L CB -0.027 42.010 42.059 -0.037 0.000 0.899 100 L HN 0.284 nan 8.230 nan 0.000 0.433 101 L N -1.714 119.539 121.223 0.050 0.000 3.086 101 L HA 0.203 4.543 4.340 0.000 0.000 0.274 101 L C 0.298 177.314 176.870 0.243 0.000 1.184 101 L CA -0.195 54.739 54.840 0.157 0.000 1.002 101 L CB 0.237 42.422 42.059 0.209 0.000 1.383 101 L HN 0.158 nan 8.230 nan 0.000 0.582 102 N N 0.472 119.272 118.700 0.166 0.000 2.725 102 N HA -0.282 4.458 4.740 0.000 0.000 0.251 102 N C -0.399 175.226 175.510 0.193 0.000 1.031 102 N CA 0.538 53.670 53.050 0.137 0.000 0.720 102 N CB -1.419 37.113 38.487 0.076 0.000 0.930 102 N HN 0.368 nan 8.380 nan 0.000 0.543 103 Y N -0.146 120.154 120.300 0.000 0.000 2.357 103 Y HA 0.128 4.678 4.550 0.000 0.000 0.340 103 Y C 1.548 177.450 175.900 0.003 0.000 1.260 103 Y CA -0.164 57.937 58.100 0.002 0.000 1.425 103 Y CB 0.706 39.167 38.460 0.002 0.000 1.326 103 Y HN 0.029 nan 8.280 nan 0.000 0.580 104 T N 4.553 119.155 114.554 0.081 0.000 2.814 104 T HA 0.291 4.641 4.350 0.000 0.000 0.297 104 T C -0.398 174.365 174.700 0.105 0.000 0.956 104 T CA -0.364 61.773 62.100 0.061 0.000 1.123 104 T CB -0.104 68.770 68.868 0.010 0.000 0.902 104 T HN 0.238 nan 8.240 nan 0.000 0.528 105 L N 3.120 124.391 121.223 0.080 0.000 2.347 105 L HA 0.780 5.120 4.340 0.000 0.000 0.268 105 L C 0.564 177.465 176.870 0.052 0.000 1.019 105 L CA -0.711 54.173 54.840 0.074 0.000 0.806 105 L CB 1.021 43.114 42.059 0.058 0.000 1.339 105 L HN 0.843 nan 8.230 nan 0.000 0.463 106 C N -3.058 116.269 119.300 0.045 0.000 3.235 106 C HA 0.736 5.196 4.460 0.000 0.000 0.351 106 C C -0.609 174.399 174.990 0.030 0.000 1.520 106 C CA -0.894 58.147 59.018 0.038 0.000 1.474 106 C CB 1.594 29.361 27.740 0.044 0.000 2.019 106 C HN 0.700 nan 8.230 nan 0.000 0.446 107 E N 0.937 121.154 120.200 0.030 0.000 2.313 107 E HA 0.280 4.630 4.350 0.000 0.000 0.272 107 E C -0.496 176.119 176.600 0.025 0.000 1.038 107 E CA -0.190 56.224 56.400 0.023 0.000 0.863 107 E CB 1.334 31.048 29.700 0.023 0.000 1.060 107 E HN 0.811 nan 8.360 nan 0.000 0.402 108 M N 1.981 121.587 119.600 0.009 0.000 2.233 108 M HA 0.123 4.603 4.480 0.000 0.000 0.350 108 M C -0.355 175.937 176.300 -0.014 0.000 1.176 108 M CA 0.216 55.514 55.300 -0.004 0.000 1.150 108 M CB 0.483 33.069 32.600 -0.023 0.000 1.530 108 M HN 0.543 nan 8.290 nan 0.000 0.459 109 T N 2.178 116.709 114.554 -0.039 0.000 2.901 109 T HA 0.779 5.129 4.350 0.000 0.000 0.293 109 T C -1.357 173.105 174.700 -0.396 0.000 1.084 109 T CA -1.147 60.906 62.100 -0.078 0.000 1.008 109 T CB 1.908 70.869 68.868 0.155 0.000 1.170 109 T HN 0.723 nan 8.240 nan 0.000 0.509 110 K N 0.281 120.444 120.400 -0.394 0.000 2.546 110 K HA 0.657 4.977 4.320 0.000 0.000 0.264 110 K C -1.615 174.861 176.600 -0.207 0.000 0.937 110 K CA -0.859 55.159 56.287 -0.448 0.000 0.833 110 K CB 2.133 34.509 32.500 -0.206 0.000 1.378 110 K HN 0.542 nan 8.250 nan 0.000 0.432 111 S N 1.926 117.559 115.700 -0.112 0.000 2.519 111 S HA 0.632 5.102 4.470 0.000 0.000 0.309 111 S C -0.593 174.039 174.600 0.053 0.000 1.100 111 S CA -0.804 57.442 58.200 0.077 0.000 1.059 111 S CB 0.667 64.008 63.200 0.234 0.000 1.008 111 S HN 0.456 nan 8.310 nan 0.000 0.478 112 L N 2.283 123.551 121.223 0.074 0.000 2.371 112 L HA 0.770 5.110 4.340 0.000 0.000 0.262 112 L C -0.182 176.769 176.870 0.134 0.000 1.006 112 L CA -0.887 54.026 54.840 0.122 0.000 0.818 112 L CB 1.395 43.510 42.059 0.093 0.000 1.354 112 L HN 0.550 nan 8.230 nan 0.000 0.415 113 E N 0.000 120.318 120.200 0.197 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 0.061 0.000 0.976 113 E CB 0.000 29.721 29.700 0.034 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440