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_T 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 1.249 121.452 120.200 0.005 0.000 2.272 4 E HA 0.358 4.709 4.350 0.001 0.000 0.269 4 E C -1.383 175.221 176.600 0.007 0.000 0.877 4 E CA -0.660 55.743 56.400 0.006 0.000 0.755 4 E CB 2.230 31.934 29.700 0.006 0.000 1.192 4 E HN 0.213 nan 8.360 nan 0.000 0.422 5 R N 2.810 123.314 120.500 0.008 0.000 2.295 5 R HA 0.474 4.815 4.340 0.001 0.000 0.324 5 R C -0.414 175.893 176.300 0.011 0.000 0.968 5 R CA -0.677 55.429 56.100 0.010 0.000 0.837 5 R CB 0.959 31.264 30.300 0.009 0.000 1.133 5 R HN 0.323 nan 8.270 nan 0.000 0.450 6 I N 4.722 125.300 120.570 0.014 0.000 2.509 6 I HA 0.387 4.558 4.170 0.001 0.000 0.293 6 I C 0.380 176.510 176.117 0.020 0.000 1.020 6 I CA -0.987 60.323 61.300 0.015 0.000 1.088 6 I CB 1.846 39.856 38.000 0.016 0.000 1.267 6 I HN 0.532 nan 8.210 nan 0.000 0.430 7 I N 5.137 125.717 120.570 0.017 0.000 2.428 7 I HA 0.238 4.409 4.170 0.001 0.000 0.289 7 I C -0.004 176.128 176.117 0.024 0.000 1.019 7 I CA -0.371 60.941 61.300 0.020 0.000 1.351 7 I CB 0.704 38.710 38.000 0.009 0.000 1.412 7 I HN 0.463 nan 8.210 nan 0.000 0.513 8 Q N 6.175 126.001 119.800 0.043 0.000 2.337 8 Q HA 0.303 4.644 4.340 0.001 0.000 0.264 8 Q C -1.208 174.825 176.000 0.054 0.000 1.007 8 Q CA -0.542 55.295 55.803 0.057 0.000 0.727 8 Q CB 1.954 30.745 28.738 0.089 0.000 1.256 8 Q HN 0.524 nan 8.270 nan 0.000 0.467 9 E N 3.263 123.448 120.200 -0.026 0.000 2.166 9 E HA 0.120 4.471 4.350 0.001 0.000 0.279 9 E C -0.635 175.902 176.600 -0.104 0.000 1.095 9 E CA -0.180 56.127 56.400 -0.155 0.000 0.888 9 E CB 0.210 29.823 29.700 -0.145 0.000 1.041 9 E HN 0.349 nan 8.360 nan 0.000 0.414 10 F N 1.547 121.496 119.950 -0.001 0.000 2.385 10 F HA 0.548 5.075 4.527 0.001 0.000 0.336 10 F C -0.044 175.754 175.800 -0.003 0.000 1.100 10 F CA -1.198 56.801 58.000 -0.002 0.000 1.116 10 F CB 0.566 39.566 39.000 0.001 0.000 1.166 10 F HN 0.066 nan 8.300 nan 0.000 0.511 11 V N -0.139 119.890 119.914 0.191 0.000 3.087 11 V HA 0.693 4.814 4.120 0.001 0.000 0.306 11 V C -2.763 173.393 176.094 0.103 0.000 1.187 11 V CA -2.083 60.286 62.300 0.115 0.000 0.999 11 V CB 1.068 32.905 31.823 0.023 0.000 1.049 11 V HN 0.761 nan 8.190 nan 0.000 0.431 12 P HA 0.519 nan 4.420 nan 0.000 0.271 12 P C 0.342 177.637 177.300 -0.009 0.000 1.216 12 P CA 0.450 63.573 63.100 0.038 0.000 0.776 12 P CB 0.724 32.444 31.700 0.033 0.000 0.881 13 G N 1.543 110.326 108.800 -0.029 0.000 2.580 13 G HA2 0.377 4.338 3.960 0.001 0.000 0.278 13 G HA3 0.377 4.338 3.960 0.001 0.000 0.278 13 G C -0.817 173.983 174.900 -0.167 0.000 1.212 13 G CA -0.723 44.329 45.100 -0.080 0.000 0.939 13 G HN 0.411 nan 8.290 nan 0.000 0.513 14 K N 0.646 120.867 120.400 -0.298 0.000 2.389 14 K HA 0.323 4.643 4.320 0.001 0.000 0.261 14 K C -0.641 175.598 176.600 -0.601 0.000 1.014 14 K CA -0.214 55.654 56.287 -0.699 0.000 0.920 14 K CB 1.497 33.406 32.500 -0.985 0.000 1.149 14 K HN 0.603 nan 8.250 nan 0.000 0.444 15 Q N 1.961 121.586 119.800 -0.291 0.000 2.352 15 Q HA 0.227 4.568 4.340 0.001 0.000 0.270 15 Q C -1.641 174.479 176.000 0.201 0.000 1.006 15 Q CA -0.697 55.115 55.803 0.015 0.000 0.880 15 Q CB 2.024 30.754 28.738 -0.013 0.000 1.392 15 Q HN 0.299 nan 8.270 nan 0.000 0.401 16 V N 4.001 124.049 119.914 0.224 0.000 2.334 16 V HA 0.196 4.317 4.120 0.001 0.000 0.267 16 V C 0.666 176.813 176.094 0.089 0.000 1.040 16 V CA 0.003 62.391 62.300 0.147 0.000 0.866 16 V CB 0.815 32.705 31.823 0.112 0.000 1.019 16 V HN 0.997 nan 8.190 nan 0.000 0.468 17 T N 5.380 119.977 114.554 0.072 0.000 2.937 17 T HA 0.197 4.548 4.350 0.001 0.000 0.260 17 T C 0.237 174.966 174.700 0.049 0.000 1.051 17 T CA 0.943 63.074 62.100 0.052 0.000 1.141 17 T CB -0.065 68.829 68.868 0.044 0.000 0.879 17 T HN 0.552 nan 8.240 nan 0.000 0.459 18 L N -1.862 119.393 121.223 0.052 0.000 2.466 18 L HA 0.917 5.257 4.340 0.001 0.000 0.258 18 L C -1.506 175.401 176.870 0.063 0.000 0.973 18 L CA -1.808 53.067 54.840 0.058 0.000 0.826 18 L CB 1.681 43.772 42.059 0.053 0.000 1.372 18 L HN -0.148 nan 8.230 nan 0.000 0.409 19 A N 0.687 123.552 122.820 0.075 0.000 2.651 19 A HA 0.692 5.013 4.320 0.001 0.000 0.290 19 A C -1.538 176.098 177.584 0.088 0.000 1.185 19 A CA -0.205 51.869 52.037 0.061 0.000 0.746 19 A CB -0.005 19.011 19.000 0.025 0.000 1.213 19 A HN 0.965 nan 8.150 nan 0.000 0.429 20 H N 2.046 121.113 119.070 -0.005 0.000 2.538 20 H HA 0.645 5.202 4.556 0.001 0.000 0.353 20 H C -0.941 174.381 175.328 -0.010 0.000 1.109 20 H CA -0.637 55.409 56.048 -0.004 0.000 1.192 20 H CB 1.401 31.165 29.762 0.004 0.000 1.555 20 H HN 0.578 nan 8.280 nan 0.000 0.518 21 L N 6.926 127.924 121.223 -0.376 0.000 2.295 21 L HA 0.474 4.815 4.340 0.001 0.000 0.285 21 L C -1.232 175.520 176.870 -0.197 0.000 1.035 21 L CA -0.567 54.145 54.840 -0.212 0.000 0.806 21 L CB 0.630 42.578 42.059 -0.186 0.000 1.214 21 L HN 0.788 nan 8.230 nan 0.000 0.426 22 I N 5.515 126.067 120.570 -0.031 0.000 2.495 22 I HA 0.315 4.486 4.170 0.001 0.000 0.277 22 I C 0.217 176.298 176.117 -0.059 0.000 1.045 22 I CA -0.431 60.877 61.300 0.014 0.000 1.135 22 I CB 1.675 39.740 38.000 0.108 0.000 1.241 22 I HN 0.726 nan 8.210 nan 0.000 0.469 23 A N 4.053 126.788 122.820 -0.141 0.000 2.354 23 A HA 0.487 4.808 4.320 0.001 0.000 0.269 23 A C 0.103 177.476 177.584 -0.352 0.000 1.109 23 A CA 0.001 51.809 52.037 -0.383 0.000 0.800 23 A CB -0.278 18.390 19.000 -0.552 0.000 1.045 23 A HN 0.938 nan 8.150 nan 0.000 0.489 24 H N -0.139 118.944 119.070 0.021 0.000 2.794 24 H HA -0.116 4.441 4.556 0.001 0.000 0.334 24 H C -2.254 173.088 175.328 0.023 0.000 1.154 24 H CA 0.276 56.335 56.048 0.018 0.000 1.129 24 H CB -1.502 28.268 29.762 0.014 0.000 1.600 24 H HN 0.599 nan 8.280 nan 0.000 0.410 25 P HA 0.080 nan 4.420 nan 0.000 0.221 25 P C 1.053 178.389 177.300 0.060 0.000 1.155 25 P CA 1.595 64.732 63.100 0.063 0.000 0.812 25 P CB 0.623 32.348 31.700 0.042 0.000 0.801 26 G N 0.223 109.059 108.800 0.060 0.000 2.692 26 G HA2 -0.208 3.753 3.960 0.001 0.000 0.686 26 G HA3 -0.208 3.753 3.960 0.001 0.000 0.686 26 G C 0.499 175.414 174.900 0.026 0.000 1.243 26 G CA -0.060 45.067 45.100 0.044 0.000 0.782 26 G HN 0.211 nan 8.290 nan 0.000 0.625 27 E N -0.120 120.091 120.200 0.018 0.000 2.110 27 E HA -0.159 4.192 4.350 0.001 0.000 0.193 27 E C 2.016 178.620 176.600 0.007 0.000 0.988 27 E CA 1.636 58.040 56.400 0.007 0.000 0.804 27 E CB -0.008 29.695 29.700 0.003 0.000 0.745 27 E HN 0.679 nan 8.360 nan 0.000 0.458 28 E N 0.228 120.434 120.200 0.011 0.000 2.031 28 E HA -0.224 4.127 4.350 0.001 0.000 0.193 28 E C 2.251 178.859 176.600 0.014 0.000 0.994 28 E CA 1.161 57.567 56.400 0.010 0.000 0.800 28 E CB -0.191 29.515 29.700 0.010 0.000 0.752 28 E HN 0.264 nan 8.360 nan 0.000 0.447 29 L N 0.983 122.218 121.223 0.020 0.000 2.042 29 L HA -0.117 4.223 4.340 0.001 0.000 0.210 29 L C 2.330 179.218 176.870 0.029 0.000 1.076 29 L CA 2.293 57.149 54.840 0.027 0.000 0.749 29 L CB -0.855 41.224 42.059 0.033 0.000 0.893 29 L HN 0.263 nan 8.230 nan 0.000 0.432 30 A N -0.776 122.057 122.820 0.022 0.000 1.908 30 A HA -0.295 4.026 4.320 0.001 0.000 0.218 30 A C 2.466 180.056 177.584 0.011 0.000 1.181 30 A CA 2.144 54.189 52.037 0.013 0.000 0.627 30 A CB -0.631 18.365 19.000 -0.008 0.000 0.818 30 A HN 0.499 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 -0.161 4.160 4.320 0.001 0.000 0.208 31 K C 2.041 178.647 176.600 0.009 0.000 1.048 31 K CA 1.425 57.714 56.287 0.002 0.000 0.929 31 K CB -0.076 32.423 32.500 -0.001 0.000 0.713 31 K HN 0.200 nan 8.250 nan 0.000 0.439 32 K N 0.724 121.133 120.400 0.014 0.000 2.032 32 K HA -0.140 4.181 4.320 0.001 0.000 0.209 32 K C 2.078 178.694 176.600 0.026 0.000 1.048 32 K CA 1.403 57.699 56.287 0.014 0.000 0.927 32 K CB -0.362 32.148 32.500 0.017 0.000 0.712 32 K HN 0.287 nan 8.250 nan 0.000 0.441 33 I N -0.046 120.558 120.570 0.057 0.000 2.546 33 I HA -0.124 4.047 4.170 0.001 0.000 0.255 33 I C 0.893 177.099 176.117 0.149 0.000 1.163 33 I CA 0.911 62.284 61.300 0.123 0.000 1.457 33 I CB -0.210 37.882 38.000 0.153 0.000 1.092 33 I HN 0.388 nan 8.210 nan 0.000 0.434 34 G N 1.780 110.630 108.800 0.084 0.000 2.255 34 G HA2 -0.156 3.805 3.960 0.001 0.000 0.239 34 G HA3 -0.156 3.805 3.960 0.001 0.000 0.239 34 G C -0.020 174.939 174.900 0.098 0.000 1.083 34 G CA 0.143 45.288 45.100 0.076 0.000 0.826 34 G HN 0.361 nan 8.290 nan 0.000 0.493 35 V N -3.735 116.196 119.914 0.028 0.000 3.102 35 V HA 0.970 5.090 4.120 0.001 0.000 0.312 35 V C -2.194 173.787 176.094 -0.189 0.000 1.135 35 V CA -2.827 59.414 62.300 -0.098 0.000 1.022 35 V CB 1.735 33.510 31.823 -0.080 0.000 1.056 35 V HN 0.081 nan 8.190 nan 0.000 0.436 36 P HA 0.270 nan 4.420 nan 0.000 0.269 36 P C -0.863 176.326 177.300 -0.184 0.000 1.215 36 P CA 0.228 63.152 63.100 -0.294 0.000 0.780 36 P CB 0.322 31.752 31.700 -0.450 0.000 0.898 37 D N 1.127 121.464 120.400 -0.105 0.000 2.383 37 D HA 0.412 5.052 4.640 0.001 0.000 0.248 37 D C 0.403 176.678 176.300 -0.041 0.000 1.170 37 D CA 0.629 54.596 54.000 -0.055 0.000 0.977 37 D CB 0.233 41.015 40.800 -0.030 0.000 1.120 37 D HN 0.469 nan 8.370 nan 0.000 0.481 38 A N -0.320 122.496 122.820 -0.007 0.000 2.887 38 A HA -0.077 4.244 4.320 0.001 0.000 0.257 38 A C 0.215 177.808 177.584 0.015 0.000 1.372 38 A CA 1.099 53.146 52.037 0.016 0.000 0.879 38 A CB -2.460 16.546 19.000 0.010 0.000 1.082 38 A HN 1.095 nan 8.150 nan 0.000 0.703 39 V N -4.373 115.543 119.914 0.003 0.000 2.914 39 V HA 0.990 5.111 4.120 0.001 0.000 0.314 39 V C 0.480 176.578 176.094 0.007 0.000 1.084 39 V CA -0.614 61.702 62.300 0.026 0.000 0.963 39 V CB 1.441 33.311 31.823 0.078 0.000 1.025 39 V HN 1.950 nan 8.190 nan 0.000 0.432 40 A N 3.641 126.457 122.820 -0.007 0.000 2.327 40 A HA 0.809 5.130 4.320 0.001 0.000 0.255 40 A C -0.211 177.389 177.584 0.028 0.000 1.099 40 A CA -0.376 51.635 52.037 -0.044 0.000 0.801 40 A CB 0.209 19.161 19.000 -0.080 0.000 1.062 40 A HN 0.991 nan 8.150 nan 0.000 0.496 41 I N -0.285 120.292 120.570 0.011 0.000 2.656 41 I HA 0.482 4.653 4.170 0.001 0.000 0.292 41 I C 0.297 176.426 176.117 0.020 0.000 1.144 41 I CA -0.430 60.895 61.300 0.043 0.000 1.038 41 I CB 2.425 40.456 38.000 0.050 0.000 1.244 41 I HN 0.761 nan 8.210 nan 0.000 0.420 42 G N 6.862 115.667 108.800 0.008 0.000 2.416 42 G HA2 0.769 4.730 3.960 0.001 0.000 0.324 42 G HA3 0.769 4.730 3.960 0.001 0.000 0.324 42 G C -1.036 173.857 174.900 -0.011 0.000 1.194 42 G CA -0.355 44.740 45.100 -0.007 0.000 0.922 42 G HN 0.439 nan 8.290 nan 0.000 0.467 43 I N 2.059 122.646 120.570 0.029 0.000 2.436 43 I HA 0.429 4.600 4.170 0.001 0.000 0.289 43 I C -0.233 175.904 176.117 0.034 0.000 1.010 43 I CA -0.463 60.852 61.300 0.025 0.000 1.098 43 I CB 2.134 40.174 38.000 0.066 0.000 1.266 43 I HN 0.186 nan 8.210 nan 0.000 0.434 44 M N 5.005 124.610 119.600 0.009 0.000 2.393 44 M HA 0.409 4.890 4.480 0.001 0.000 0.299 44 M C -0.440 175.882 176.300 0.037 0.000 1.103 44 M CA -0.677 54.637 55.300 0.022 0.000 0.910 44 M CB 2.601 35.202 32.600 0.001 0.000 1.659 44 M HN 0.559 nan 8.290 nan 0.000 0.445 45 T N 2.090 116.673 114.554 0.049 0.000 2.794 45 T HA 0.842 5.193 4.350 0.001 0.000 0.280 45 T C -0.885 173.857 174.700 0.069 0.000 0.987 45 T CA -0.638 61.498 62.100 0.060 0.000 0.993 45 T CB 0.798 69.700 68.868 0.056 0.000 0.939 45 T HN 0.625 nan 8.240 nan 0.000 0.449 46 L N 2.576 123.847 121.223 0.080 0.000 2.388 46 L HA 0.698 5.039 4.340 0.001 0.000 0.264 46 L C -0.267 176.671 176.870 0.114 0.000 0.998 46 L CA -0.926 53.982 54.840 0.113 0.000 0.817 46 L CB 2.870 44.989 42.059 0.100 0.000 1.338 46 L HN 0.726 nan 8.230 nan 0.000 0.414 47 T N 1.940 116.576 114.554 0.137 0.000 2.879 47 T HA 0.474 4.825 4.350 0.001 0.000 0.290 47 T C -2.707 172.035 174.700 0.069 0.000 0.993 47 T CA -1.176 60.972 62.100 0.079 0.000 0.975 47 T CB 2.294 71.180 68.868 0.030 0.000 0.981 47 T HN 0.284 nan 8.240 nan 0.000 0.439 48 P HA 0.217 nan 4.420 nan 0.000 0.275 48 P C 1.164 178.507 177.300 0.071 0.000 1.266 48 P CA -0.292 62.844 63.100 0.059 0.000 0.793 48 P CB 0.482 32.210 31.700 0.046 0.000 1.074 49 G N 0.272 109.102 108.800 0.049 0.000 2.450 49 G HA2 -0.250 3.711 3.960 0.001 0.000 0.220 49 G HA3 -0.250 3.711 3.960 0.001 0.000 0.220 49 G C 1.135 176.033 174.900 -0.003 0.000 1.130 49 G CA 0.653 45.773 45.100 0.034 0.000 0.760 49 G HN 0.455 nan 8.290 nan 0.000 0.557 50 E N 0.257 120.451 120.200 -0.010 0.000 2.409 50 E HA 0.007 4.358 4.350 0.001 0.000 0.198 50 E C 2.573 179.172 176.600 -0.002 0.000 1.024 50 E CA 0.844 57.225 56.400 -0.032 0.000 0.861 50 E CB -0.308 29.377 29.700 -0.025 0.000 0.788 50 E HN 0.320 nan 8.360 nan 0.000 0.521 51 T N 0.139 114.719 114.554 0.043 0.000 2.929 51 T HA -0.146 4.205 4.350 0.001 0.000 0.271 51 T C 1.898 176.591 174.700 -0.011 0.000 1.085 51 T CA 0.964 63.090 62.100 0.042 0.000 1.125 51 T CB -0.200 68.750 68.868 0.137 0.000 0.874 51 T HN 0.301 nan 8.240 nan 0.000 0.494 52 A N 1.590 124.408 122.820 -0.004 0.000 1.978 52 A HA -0.081 4.239 4.320 0.001 0.000 0.220 52 A C 2.257 179.821 177.584 -0.033 0.000 1.170 52 A CA 1.428 53.456 52.037 -0.014 0.000 0.636 52 A CB -0.644 18.361 19.000 0.008 0.000 0.810 52 A HN 0.519 nan 8.150 nan 0.000 0.448 53 M N -0.776 118.801 119.600 -0.039 0.000 2.200 53 M HA 0.005 4.486 4.480 0.001 0.000 0.265 53 M C 1.983 178.252 176.300 -0.050 0.000 1.066 53 M CA 1.300 56.574 55.300 -0.043 0.000 1.127 53 M CB -0.479 32.094 32.600 -0.045 0.000 1.379 53 M HN 0.347 nan 8.290 nan 0.000 0.420 54 I N 0.448 120.984 120.570 -0.055 0.000 2.202 54 I HA -0.211 3.960 4.170 0.001 0.000 0.242 54 I C 2.795 178.858 176.117 -0.090 0.000 1.091 54 I CA 1.217 62.474 61.300 -0.072 0.000 1.368 54 I CB -0.685 37.263 38.000 -0.086 0.000 1.058 54 I HN 0.250 nan 8.210 nan 0.000 0.410 55 A N 1.137 123.899 122.820 -0.097 0.000 1.933 55 A HA -0.101 4.220 4.320 0.001 0.000 0.218 55 A C 2.443 179.976 177.584 -0.084 0.000 1.175 55 A CA 1.793 53.771 52.037 -0.100 0.000 0.628 55 A CB -1.409 17.536 19.000 -0.092 0.000 0.814 55 A HN 0.466 nan 8.150 nan 0.000 0.444 56 G N 0.010 108.766 108.800 -0.073 0.000 2.446 56 G HA2 -0.345 3.616 3.960 0.001 0.000 0.217 56 G HA3 -0.345 3.616 3.960 0.001 0.000 0.217 56 G C 1.314 176.167 174.900 -0.079 0.000 1.168 56 G CA 1.530 46.586 45.100 -0.074 0.000 0.771 56 G HN 0.567 nan 8.290 nan 0.000 0.551 57 D N 0.402 120.759 120.400 -0.072 0.000 2.087 57 D HA -0.109 4.532 4.640 0.001 0.000 0.192 57 D C 2.640 178.895 176.300 -0.075 0.000 0.993 57 D CA 0.929 54.887 54.000 -0.070 0.000 0.828 57 D CB -0.379 40.385 40.800 -0.061 0.000 0.968 57 D HN 0.297 nan 8.370 nan 0.000 0.448 58 L N 0.149 121.325 121.223 -0.077 0.000 1.990 58 L HA -0.215 4.126 4.340 0.001 0.000 0.213 58 L C 2.718 179.542 176.870 -0.077 0.000 1.072 58 L CA 1.506 56.300 54.840 -0.076 0.000 0.755 58 L CB -0.877 41.130 42.059 -0.085 0.000 0.889 58 L HN 0.107 nan 8.230 nan 0.000 0.432 59 A N 0.128 122.898 122.820 -0.083 0.000 1.908 59 A HA -0.183 4.138 4.320 0.001 0.000 0.218 59 A C 2.273 179.800 177.584 -0.095 0.000 1.181 59 A CA 1.534 53.520 52.037 -0.086 0.000 0.627 59 A CB -0.786 18.159 19.000 -0.091 0.000 0.818 59 A HN 0.377 nan 8.150 nan 0.000 0.445 60 L N -0.951 120.207 121.223 -0.107 0.000 2.079 60 L HA -0.210 4.131 4.340 0.001 0.000 0.210 60 L C 2.425 179.235 176.870 -0.100 0.000 1.081 60 L CA 1.762 56.526 54.840 -0.126 0.000 0.752 60 L CB -0.380 41.597 42.059 -0.136 0.000 0.896 60 L HN 0.381 nan 8.230 nan 0.000 0.433 61 K N -0.546 119.805 120.400 -0.081 0.000 2.365 61 K HA 0.036 4.357 4.320 0.001 0.000 0.197 61 K C 2.007 178.573 176.600 -0.056 0.000 1.042 61 K CA 0.734 56.983 56.287 -0.065 0.000 0.987 61 K CB 0.097 32.563 32.500 -0.057 0.000 0.779 61 K HN 0.249 nan 8.250 nan 0.000 0.484 62 A N 1.102 123.886 122.820 -0.060 0.000 1.984 62 A HA 0.325 4.646 4.320 0.001 0.000 0.214 62 A C 0.919 178.475 177.584 -0.046 0.000 1.173 62 A CA 0.947 52.954 52.037 -0.051 0.000 0.673 62 A CB 0.194 19.162 19.000 -0.053 0.000 0.830 62 A HN 0.245 nan 8.150 nan 0.000 0.453 63 A N -1.147 121.642 122.820 -0.052 0.000 2.557 63 A HA 0.526 4.847 4.320 0.001 0.000 0.292 63 A C -1.699 175.857 177.584 -0.045 0.000 1.139 63 A CA -0.229 51.782 52.037 -0.043 0.000 0.665 63 A CB 0.135 19.110 19.000 -0.041 0.000 1.285 63 A HN -0.053 nan 8.150 nan 0.000 0.433 64 D N 1.098 121.482 120.400 -0.027 0.000 2.551 64 D HA 0.410 5.051 4.640 0.001 0.000 0.223 64 D C 0.016 176.319 176.300 0.005 0.000 1.144 64 D CA 0.429 54.426 54.000 -0.006 0.000 1.025 64 D CB -0.457 40.352 40.800 0.014 0.000 1.085 64 D HN 0.732 nan 8.370 nan 0.000 0.506 65 V N -0.302 119.589 119.914 -0.039 0.000 3.113 65 V HA 0.660 4.781 4.120 0.001 0.000 0.316 65 V C -0.233 175.779 176.094 -0.138 0.000 1.125 65 V CA -0.814 61.437 62.300 -0.081 0.000 1.026 65 V CB 2.239 33.988 31.823 -0.123 0.000 1.080 65 V HN 0.312 nan 8.190 nan 0.000 0.444 66 H N 0.111 118.853 119.070 -0.548 0.000 2.821 66 H HA 0.555 5.112 4.556 0.001 0.000 0.373 66 H C -1.124 173.875 175.328 -0.548 0.000 1.165 66 H CA -0.717 54.970 56.048 -0.602 0.000 1.154 66 H CB 2.577 31.842 29.762 -0.827 0.000 1.765 66 H HN 0.592 nan 8.280 nan 0.000 0.549 67 I N 2.253 122.724 120.570 -0.165 0.000 2.363 67 I HA 0.005 4.176 4.170 0.001 0.000 0.292 67 I C 1.522 177.732 176.117 0.156 0.000 1.075 67 I CA 0.162 61.434 61.300 -0.046 0.000 1.333 67 I CB 1.006 38.989 38.000 -0.029 0.000 1.415 67 I HN 0.805 nan 8.210 nan 0.000 0.502 68 G N 7.504 116.430 108.800 0.209 0.000 2.433 68 G HA2 -0.085 3.876 3.960 0.001 0.000 0.216 68 G HA3 -0.085 3.876 3.960 0.001 0.000 0.216 68 G C 0.297 175.359 174.900 0.270 0.000 1.186 68 G CA 0.736 46.020 45.100 0.305 0.000 0.779 68 G HN 0.656 nan 8.290 nan 0.000 0.543 69 F N -3.000 117.024 119.950 0.123 0.000 2.719 69 F HA 0.711 5.238 4.527 0.001 0.000 0.309 69 F C -1.567 174.273 175.800 0.067 0.000 1.138 69 F CA -1.595 56.457 58.000 0.087 0.000 0.943 69 F CB 1.487 40.534 39.000 0.078 0.000 1.304 69 F HN 0.044 nan 8.300 nan 0.000 0.445 70 L N 2.195 123.610 121.223 0.320 0.000 2.406 70 L HA 0.511 4.852 4.340 0.001 0.000 0.272 70 L C -1.750 175.270 176.870 0.250 0.000 0.980 70 L CA -0.384 54.568 54.840 0.185 0.000 0.831 70 L CB 1.554 43.660 42.059 0.079 0.000 1.253 70 L HN 0.810 nan 8.230 nan 0.000 0.406 71 D N 4.361 124.909 120.400 0.247 0.000 2.464 71 D HA 0.196 4.837 4.640 0.001 0.000 0.243 71 D C 0.839 177.202 176.300 0.106 0.000 1.104 71 D CA -0.480 53.665 54.000 0.243 0.000 0.883 71 D CB 1.131 42.117 40.800 0.309 0.000 1.050 71 D HN 0.650 nan 8.370 nan 0.000 0.524 72 R N 2.198 122.644 120.500 -0.089 0.000 2.323 72 R HA 0.057 4.398 4.340 0.001 0.000 0.198 72 R C 0.314 176.392 176.300 -0.369 0.000 0.988 72 R CA 0.596 56.534 56.100 -0.271 0.000 1.041 72 R CB -0.211 29.845 30.300 -0.407 0.000 0.926 72 R HN 0.216 nan 8.270 nan 0.000 0.476 73 F N 0.808 120.787 119.950 0.048 0.000 2.298 73 F HA 0.088 4.616 4.527 0.001 0.000 0.282 73 F C 2.711 178.534 175.800 0.038 0.000 1.045 73 F CA 0.801 58.823 58.000 0.037 0.000 1.280 73 F CB -0.387 38.628 39.000 0.025 0.000 1.114 73 F HN 0.085 nan 8.300 nan 0.000 0.546 74 S N -0.339 115.515 115.700 0.257 0.000 2.436 74 S HA 0.249 4.720 4.470 0.001 0.000 0.228 74 S C 1.800 176.471 174.600 0.119 0.000 1.014 74 S CA 0.668 58.962 58.200 0.157 0.000 0.950 74 S CB -0.284 63.002 63.200 0.142 0.000 0.784 74 S HN 0.713 nan 8.310 nan 0.000 0.504 75 G N 0.798 109.666 108.800 0.114 0.000 2.131 75 G HA2 -0.005 3.956 3.960 0.001 0.000 0.223 75 G HA3 -0.005 3.956 3.960 0.001 0.000 0.223 75 G C 0.142 175.098 174.900 0.093 0.000 0.990 75 G CA -0.072 45.079 45.100 0.085 0.000 0.671 75 G HN 1.220 nan 8.290 nan 0.000 0.521 76 A N -0.505 122.397 122.820 0.136 0.000 2.340 76 A HA 0.854 5.175 4.320 0.001 0.000 0.268 76 A C -0.164 177.483 177.584 0.105 0.000 1.100 76 A CA 0.305 52.433 52.037 0.152 0.000 0.803 76 A CB 1.252 20.416 19.000 0.274 0.000 1.043 76 A HN 1.686 nan 8.150 nan 0.000 0.488 77 L N 2.616 123.836 121.223 -0.006 0.000 2.516 77 L HA 0.619 4.960 4.340 0.001 0.000 0.267 77 L C -1.430 175.282 176.870 -0.264 0.000 0.957 77 L CA -0.178 54.588 54.840 -0.123 0.000 0.860 77 L CB 2.106 44.122 42.059 -0.071 0.000 1.265 77 L HN 0.408 nan 8.230 nan 0.000 0.403 78 V N 6.282 125.871 119.914 -0.543 0.000 2.409 78 V HA 0.561 4.682 4.120 0.001 0.000 0.291 78 V C 0.156 176.093 176.094 -0.262 0.000 1.020 78 V CA -0.420 61.592 62.300 -0.480 0.000 0.848 78 V CB 1.526 32.850 31.823 -0.833 0.000 0.990 78 V HN 0.762 nan 8.190 nan 0.000 0.430 79 I N 3.330 123.826 120.570 -0.123 0.000 2.982 79 I HA 0.910 5.081 4.170 0.001 0.000 0.312 79 I C -0.812 175.330 176.117 0.043 0.000 1.041 79 I CA -0.899 60.351 61.300 -0.083 0.000 1.053 79 I CB 2.237 40.163 38.000 -0.123 0.000 1.248 79 I HN 0.684 nan 8.210 nan 0.000 0.471 80 Y N 0.956 121.246 120.300 -0.016 0.000 2.655 80 Y HA 0.983 5.533 4.550 0.001 0.000 0.336 80 Y C -0.212 175.690 175.900 0.003 0.000 1.154 80 Y CA -0.397 57.695 58.100 -0.014 0.000 1.055 80 Y CB 1.163 39.615 38.460 -0.013 0.000 1.295 80 Y HN 1.117 nan 8.280 nan 0.000 0.465 81 G N 0.314 109.218 108.800 0.172 0.000 2.339 81 G HA2 0.383 4.344 3.960 0.001 0.000 0.275 81 G HA3 0.383 4.344 3.960 0.001 0.000 0.275 81 G C -1.121 173.806 174.900 0.045 0.000 1.323 81 G CA -0.553 44.591 45.100 0.074 0.000 0.927 81 G HN 1.414 nan 8.290 nan 0.000 0.486 82 S N -0.606 115.103 115.700 0.015 0.000 2.576 82 S HA 0.352 4.823 4.470 0.001 0.000 0.272 82 S C 1.641 176.227 174.600 -0.022 0.000 1.352 82 S CA 0.337 58.536 58.200 -0.001 0.000 1.021 82 S CB 1.449 64.648 63.200 -0.001 0.000 0.887 82 S HN 1.480 nan 8.310 nan 0.000 0.542 83 V N 3.084 122.973 119.914 -0.041 0.000 2.392 83 V HA -0.105 4.016 4.120 0.001 0.000 0.249 83 V C 2.707 178.775 176.094 -0.044 0.000 1.059 83 V CA 2.385 64.648 62.300 -0.062 0.000 1.051 83 V CB -1.798 29.978 31.823 -0.079 0.000 0.658 83 V HN 1.063 nan 8.190 nan 0.000 0.455 84 G N -0.665 108.118 108.800 -0.029 0.000 2.402 84 G HA2 -0.139 3.822 3.960 0.001 0.000 0.216 84 G HA3 -0.139 3.822 3.960 0.001 0.000 0.216 84 G C 1.767 176.651 174.900 -0.027 0.000 1.162 84 G CA 0.954 46.039 45.100 -0.024 0.000 0.777 84 G HN 0.601 nan 8.290 nan 0.000 0.539 85 A N 0.194 122.999 122.820 -0.024 0.000 1.873 85 A HA 0.088 4.409 4.320 0.001 0.000 0.215 85 A C 2.595 180.156 177.584 -0.038 0.000 1.186 85 A CA 1.792 53.812 52.037 -0.028 0.000 0.616 85 A CB -0.705 18.282 19.000 -0.021 0.000 0.823 85 A HN 0.240 nan 8.150 nan 0.000 0.442 86 V N 0.098 119.989 119.914 -0.039 0.000 2.343 86 V HA -0.272 3.849 4.120 0.001 0.000 0.247 86 V C 2.532 178.596 176.094 -0.049 0.000 1.051 86 V CA 2.346 64.619 62.300 -0.045 0.000 1.036 86 V CB -0.679 31.121 31.823 -0.038 0.000 0.654 86 V HN 0.770 nan 8.190 nan 0.000 0.451 87 E N 0.034 120.205 120.200 -0.049 0.000 2.077 87 E HA -0.296 4.054 4.350 0.001 0.000 0.193 87 E C 2.191 178.765 176.600 -0.043 0.000 0.989 87 E CA 1.623 57.993 56.400 -0.050 0.000 0.800 87 E CB 0.012 29.683 29.700 -0.048 0.000 0.746 87 E HN 0.677 nan 8.360 nan 0.000 0.452 88 E N 0.563 120.739 120.200 -0.039 0.000 2.047 88 E HA -0.135 4.216 4.350 0.001 0.000 0.191 88 E C 1.806 178.381 176.600 -0.042 0.000 0.987 88 E CA 1.535 57.914 56.400 -0.036 0.000 0.799 88 E CB -0.392 29.289 29.700 -0.032 0.000 0.752 88 E HN 0.299 nan 8.360 nan 0.000 0.449 89 A N 0.949 123.740 122.820 -0.047 0.000 1.892 89 A HA -0.205 4.116 4.320 0.001 0.000 0.218 89 A C 2.369 179.921 177.584 -0.054 0.000 1.188 89 A CA 1.818 53.822 52.037 -0.055 0.000 0.631 89 A CB -0.983 17.977 19.000 -0.065 0.000 0.822 89 A HN 0.371 nan 8.150 nan 0.000 0.447 90 L N -0.540 120.653 121.223 -0.050 0.000 1.976 90 L HA -0.206 4.135 4.340 0.001 0.000 0.209 90 L C 3.033 179.879 176.870 -0.040 0.000 1.071 90 L CA 1.768 56.581 54.840 -0.044 0.000 0.746 90 L CB -0.647 41.387 42.059 -0.042 0.000 0.890 90 L HN 0.595 nan 8.230 nan 0.000 0.432 91 S N -0.721 114.957 115.700 -0.037 0.000 2.365 91 S HA -0.267 4.204 4.470 0.001 0.000 0.225 91 S C 2.044 176.624 174.600 -0.033 0.000 1.039 91 S CA 1.492 59.673 58.200 -0.032 0.000 1.033 91 S CB -0.195 62.987 63.200 -0.030 0.000 0.887 91 S HN 0.380 nan 8.310 nan 0.000 0.447 92 Q N 0.414 120.191 119.800 -0.038 0.000 2.084 92 Q HA -0.052 4.289 4.340 0.001 0.000 0.202 92 Q C 2.490 178.459 176.000 -0.051 0.000 0.978 92 Q CA 1.982 57.761 55.803 -0.041 0.000 0.844 92 Q CB -1.404 27.308 28.738 -0.043 0.000 0.898 92 Q HN 0.670 nan 8.270 nan 0.000 0.426 93 T N 0.974 115.494 114.554 -0.057 0.000 2.821 93 T HA -0.067 4.283 4.350 0.001 0.000 0.267 93 T C 2.127 176.780 174.700 -0.078 0.000 1.046 93 T CA 1.183 63.239 62.100 -0.073 0.000 1.139 93 T CB -0.180 68.643 68.868 -0.075 0.000 0.871 93 T HN 0.026 nan 8.240 nan 0.000 0.454 94 V N 2.444 122.325 119.914 -0.055 0.000 2.261 94 V HA -0.192 3.929 4.120 0.001 0.000 0.246 94 V C 2.833 178.903 176.094 -0.040 0.000 1.047 94 V CA 2.094 64.369 62.300 -0.043 0.000 1.015 94 V CB -1.093 30.719 31.823 -0.017 0.000 0.642 94 V HN 0.626 nan 8.190 nan 0.000 0.446 95 S N 1.105 116.786 115.700 -0.033 0.000 2.382 95 S HA -0.130 4.341 4.470 0.001 0.000 0.228 95 S C 2.123 176.701 174.600 -0.037 0.000 1.027 95 S CA 1.394 59.578 58.200 -0.025 0.000 0.991 95 S CB -1.148 62.039 63.200 -0.021 0.000 0.823 95 S HN 0.576 nan 8.310 nan 0.000 0.469 96 G N 1.917 110.684 108.800 -0.055 0.000 2.422 96 G HA2 -0.055 3.906 3.960 0.001 0.000 0.218 96 G HA3 -0.055 3.906 3.960 0.001 0.000 0.218 96 G C 1.431 176.273 174.900 -0.096 0.000 1.146 96 G CA 0.907 45.966 45.100 -0.068 0.000 0.769 96 G HN 0.506 nan 8.290 nan 0.000 0.547 97 L N 0.547 121.683 121.223 -0.145 0.000 2.072 97 L HA 0.080 4.421 4.340 0.001 0.000 0.205 97 L C 3.145 179.950 176.870 -0.108 0.000 1.079 97 L CA 0.930 55.609 54.840 -0.269 0.000 0.752 97 L CB -0.551 41.220 42.059 -0.479 0.000 0.906 97 L HN 0.311 nan 8.230 nan 0.000 0.436 98 G N -0.543 108.249 108.800 -0.014 0.000 2.422 98 G HA2 -0.233 3.728 3.960 0.001 0.000 0.218 98 G HA3 -0.233 3.728 3.960 0.001 0.000 0.218 98 G C 1.752 176.677 174.900 0.042 0.000 1.140 98 G CA 0.444 45.581 45.100 0.063 0.000 0.775 98 G HN 0.221 nan 8.290 nan 0.000 0.545 99 R N -0.307 120.197 120.500 0.007 0.000 2.051 99 R HA 0.199 4.540 4.340 0.001 0.000 0.225 99 R C 2.545 178.849 176.300 0.008 0.000 1.155 99 R CA 0.644 56.746 56.100 0.004 0.000 0.945 99 R CB -0.360 29.934 30.300 -0.010 0.000 0.840 99 R HN 0.325 nan 8.270 nan 0.000 0.432 100 L N 0.363 121.579 121.223 -0.010 0.000 2.093 100 L HA -0.109 4.232 4.340 0.001 0.000 0.208 100 L C 1.617 178.502 176.870 0.025 0.000 1.085 100 L CA 1.088 55.924 54.840 -0.007 0.000 0.755 100 L CB -0.002 42.036 42.059 -0.034 0.000 0.904 100 L HN 0.276 nan 8.230 nan 0.000 0.435 101 L N -1.670 119.587 121.223 0.056 0.000 2.966 101 L HA 0.202 4.543 4.340 0.001 0.000 0.262 101 L C 0.304 177.319 176.870 0.242 0.000 1.165 101 L CA -0.183 54.755 54.840 0.162 0.000 0.978 101 L CB 0.237 42.427 42.059 0.218 0.000 1.337 101 L HN 0.166 nan 8.230 nan 0.000 0.563 102 N N 0.408 119.209 118.700 0.168 0.000 2.738 102 N HA -0.281 4.459 4.740 0.001 0.000 0.249 102 N C -0.400 175.221 175.510 0.185 0.000 1.047 102 N CA 0.524 53.655 53.050 0.135 0.000 0.707 102 N CB -1.458 37.073 38.487 0.074 0.000 0.937 102 N HN 0.358 nan 8.380 nan 0.000 0.545 103 Y N -0.099 120.201 120.300 -0.000 0.000 2.357 103 Y HA 0.115 4.666 4.550 0.001 0.000 0.340 103 Y C 1.550 177.452 175.900 0.003 0.000 1.260 103 Y CA -0.093 58.008 58.100 0.002 0.000 1.425 103 Y CB 0.698 39.158 38.460 0.001 0.000 1.326 103 Y HN 0.030 nan 8.280 nan 0.000 0.580 104 T N 4.756 119.352 114.554 0.070 0.000 2.814 104 T HA 0.286 4.637 4.350 0.001 0.000 0.297 104 T C -0.377 174.385 174.700 0.103 0.000 0.956 104 T CA -0.356 61.778 62.100 0.056 0.000 1.123 104 T CB -0.101 68.770 68.868 0.006 0.000 0.902 104 T HN 0.241 nan 8.240 nan 0.000 0.528 105 L N 3.127 124.398 121.223 0.080 0.000 2.347 105 L HA 0.780 5.121 4.340 0.001 0.000 0.268 105 L C 0.553 177.454 176.870 0.052 0.000 1.019 105 L CA -0.701 54.184 54.840 0.075 0.000 0.806 105 L CB 1.031 43.125 42.059 0.058 0.000 1.339 105 L HN 0.845 nan 8.230 nan 0.000 0.463 106 C N -3.068 116.259 119.300 0.045 0.000 3.235 106 C HA 0.737 5.197 4.460 0.001 0.000 0.351 106 C C -0.616 174.392 174.990 0.030 0.000 1.520 106 C CA -0.897 58.144 59.018 0.038 0.000 1.474 106 C CB 1.600 29.366 27.740 0.044 0.000 2.019 106 C HN 0.699 nan 8.230 nan 0.000 0.446 107 E N 0.938 121.156 120.200 0.030 0.000 2.313 107 E HA 0.286 4.637 4.350 0.001 0.000 0.272 107 E C -0.495 176.119 176.600 0.025 0.000 1.038 107 E CA -0.180 56.234 56.400 0.023 0.000 0.863 107 E CB 1.343 31.057 29.700 0.023 0.000 1.060 107 E HN 0.814 nan 8.360 nan 0.000 0.402 108 M N 1.894 121.499 119.600 0.009 0.000 2.233 108 M HA 0.141 4.622 4.480 0.001 0.000 0.350 108 M C -0.351 175.940 176.300 -0.014 0.000 1.176 108 M CA 0.185 55.482 55.300 -0.004 0.000 1.150 108 M CB 0.544 33.130 32.600 -0.024 0.000 1.530 108 M HN 0.548 nan 8.290 nan 0.000 0.459 109 T N 1.952 116.482 114.554 -0.040 0.000 2.901 109 T HA 0.779 5.130 4.350 0.001 0.000 0.293 109 T C -1.384 173.077 174.700 -0.399 0.000 1.084 109 T CA -1.147 60.905 62.100 -0.080 0.000 1.008 109 T CB 1.895 70.859 68.868 0.160 0.000 1.170 109 T HN 0.725 nan 8.240 nan 0.000 0.509 110 K N 0.250 120.409 120.400 -0.402 0.000 2.546 110 K HA 0.655 4.976 4.320 0.001 0.000 0.264 110 K C -1.625 174.851 176.600 -0.208 0.000 0.937 110 K CA -0.849 55.166 56.287 -0.454 0.000 0.833 110 K CB 2.120 34.496 32.500 -0.208 0.000 1.378 110 K HN 0.542 nan 8.250 nan 0.000 0.432 111 S N 1.923 117.557 115.700 -0.111 0.000 2.519 111 S HA 0.638 5.109 4.470 0.001 0.000 0.309 111 S C -0.610 174.021 174.600 0.051 0.000 1.100 111 S CA -0.800 57.447 58.200 0.078 0.000 1.059 111 S CB 0.666 64.006 63.200 0.234 0.000 1.008 111 S HN 0.455 nan 8.310 nan 0.000 0.478 112 L N 2.318 123.584 121.223 0.073 0.000 2.371 112 L HA 0.769 5.110 4.340 0.001 0.000 0.262 112 L C -0.190 176.762 176.870 0.137 0.000 1.006 112 L CA -0.881 54.031 54.840 0.119 0.000 0.818 112 L CB 1.423 43.536 42.059 0.091 0.000 1.354 112 L HN 0.552 nan 8.230 nan 0.000 0.415 113 E N 0.000 120.325 120.200 0.208 0.000 2.725 113 E HA 0.000 4.351 4.350 0.001 0.000 0.291 113 E CA 0.000 56.444 56.400 0.073 0.000 0.976 113 E CB 0.000 29.724 29.700 0.040 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440