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_O 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 -1.380 175.224 176.600 0.007 0.000 0.877 4 E CA -0.660 55.744 56.400 0.006 0.000 0.755 4 E CB 2.230 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 2.792 123.297 120.500 0.008 0.000 2.295 5 R HA 0.477 4.817 4.340 -0.000 0.000 0.324 5 R C -0.422 175.884 176.300 0.011 0.000 0.968 5 R CA -0.683 55.423 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 0.324 nan 8.270 nan 0.000 0.450 6 I N 4.703 125.281 120.570 0.014 0.000 2.509 6 I HA 0.389 4.559 4.170 -0.000 0.000 0.293 6 I C 0.362 176.491 176.117 0.021 0.000 1.020 6 I CA -0.983 60.326 61.300 0.015 0.000 1.088 6 I CB 1.854 39.863 38.000 0.016 0.000 1.267 6 I HN 0.534 nan 8.210 nan 0.000 0.430 7 I N 5.099 125.679 120.570 0.017 0.000 2.428 7 I HA 0.245 4.415 4.170 -0.000 0.000 0.289 7 I C -0.017 176.115 176.117 0.025 0.000 1.019 7 I CA -0.392 60.921 61.300 0.021 0.000 1.351 7 I CB 0.746 38.752 38.000 0.010 0.000 1.412 7 I HN 0.463 nan 8.210 nan 0.000 0.513 8 Q N 6.144 125.971 119.800 0.044 0.000 2.337 8 Q HA 0.306 4.646 4.340 -0.000 0.000 0.264 8 Q C -1.215 174.820 176.000 0.057 0.000 1.007 8 Q CA -0.550 55.288 55.803 0.059 0.000 0.727 8 Q CB 1.957 30.749 28.738 0.090 0.000 1.256 8 Q HN 0.521 nan 8.270 nan 0.000 0.467 9 E N 3.281 123.468 120.200 -0.023 0.000 2.166 9 E HA 0.124 4.474 4.350 -0.000 0.000 0.279 9 E C -0.650 175.893 176.600 -0.095 0.000 1.095 9 E CA -0.174 56.137 56.400 -0.149 0.000 0.888 9 E CB 0.214 29.829 29.700 -0.141 0.000 1.041 9 E HN 0.351 nan 8.360 nan 0.000 0.414 10 F N 1.512 121.461 119.950 -0.002 0.000 2.385 10 F HA 0.559 5.086 4.527 -0.000 0.000 0.336 10 F C -0.062 175.736 175.800 -0.004 0.000 1.100 10 F CA -1.206 56.793 58.000 -0.002 0.000 1.116 10 F CB 0.589 39.589 39.000 0.000 0.000 1.166 10 F HN 0.067 nan 8.300 nan 0.000 0.511 11 V N -0.138 119.893 119.914 0.194 0.000 3.087 11 V HA 0.691 4.811 4.120 -0.000 0.000 0.306 11 V C -2.773 173.382 176.094 0.103 0.000 1.187 11 V CA -2.095 60.275 62.300 0.116 0.000 0.999 11 V CB 1.078 32.916 31.823 0.025 0.000 1.049 11 V HN 0.753 nan 8.190 nan 0.000 0.431 12 P HA 0.506 nan 4.420 nan 0.000 0.271 12 P C 0.373 177.666 177.300 -0.010 0.000 1.216 12 P CA 0.481 63.603 63.100 0.036 0.000 0.776 12 P CB 0.717 32.435 31.700 0.031 0.000 0.881 13 G N 1.691 110.473 108.800 -0.030 0.000 2.580 13 G HA2 0.353 4.313 3.960 -0.000 0.000 0.278 13 G HA3 0.353 4.313 3.960 -0.000 0.000 0.278 13 G C -0.788 174.011 174.900 -0.169 0.000 1.212 13 G CA -0.704 44.348 45.100 -0.081 0.000 0.939 13 G HN 0.417 nan 8.290 nan 0.000 0.513 14 K N 0.603 120.824 120.400 -0.298 0.000 2.449 14 K HA 0.330 4.650 4.320 -0.000 0.000 0.257 14 K C -0.638 175.610 176.600 -0.587 0.000 0.989 14 K CA -0.221 55.649 56.287 -0.695 0.000 0.916 14 K CB 1.527 33.430 32.500 -0.996 0.000 1.136 14 K HN 0.606 nan 8.250 nan 0.000 0.439 15 Q N 1.960 121.591 119.800 -0.283 0.000 2.352 15 Q HA 0.232 4.571 4.340 -0.000 0.000 0.270 15 Q C -1.668 174.451 176.000 0.198 0.000 1.006 15 Q CA -0.703 55.112 55.803 0.020 0.000 0.880 15 Q CB 2.037 30.768 28.738 -0.012 0.000 1.392 15 Q HN 0.305 nan 8.270 nan 0.000 0.401 16 V N 3.932 123.976 119.914 0.218 0.000 2.334 16 V HA 0.206 4.326 4.120 -0.000 0.000 0.267 16 V C 0.644 176.791 176.094 0.088 0.000 1.040 16 V CA -0.024 62.363 62.300 0.145 0.000 0.866 16 V CB 0.833 32.721 31.823 0.110 0.000 1.019 16 V HN 0.997 nan 8.190 nan 0.000 0.468 17 T N 5.341 119.938 114.554 0.072 0.000 2.937 17 T HA 0.201 4.551 4.350 -0.000 0.000 0.260 17 T C 0.236 174.966 174.700 0.049 0.000 1.051 17 T CA 0.925 63.056 62.100 0.052 0.000 1.141 17 T CB -0.058 68.836 68.868 0.044 0.000 0.879 17 T HN 0.550 nan 8.240 nan 0.000 0.459 18 L N -1.801 119.453 121.223 0.052 0.000 2.466 18 L HA 0.920 5.260 4.340 -0.000 0.000 0.258 18 L C -1.497 175.411 176.870 0.063 0.000 0.973 18 L CA -1.815 53.060 54.840 0.059 0.000 0.826 18 L CB 1.686 43.778 42.059 0.054 0.000 1.372 18 L HN -0.145 nan 8.230 nan 0.000 0.409 19 A N 0.714 123.578 122.820 0.074 0.000 2.605 19 A HA 0.688 5.008 4.320 -0.000 0.000 0.293 19 A C -1.540 176.095 177.584 0.085 0.000 1.216 19 A CA -0.210 51.863 52.037 0.059 0.000 0.742 19 A CB -0.005 19.009 19.000 0.024 0.000 1.170 19 A HN 0.960 nan 8.150 nan 0.000 0.443 20 H N 2.095 121.162 119.070 -0.005 0.000 2.538 20 H HA 0.634 5.190 4.556 -0.000 0.000 0.353 20 H C -0.890 174.432 175.328 -0.010 0.000 1.109 20 H CA -0.619 55.427 56.048 -0.003 0.000 1.192 20 H CB 1.373 31.138 29.762 0.004 0.000 1.555 20 H HN 0.581 nan 8.280 nan 0.000 0.518 21 L N 6.965 127.967 121.223 -0.369 0.000 2.295 21 L HA 0.470 4.810 4.340 -0.000 0.000 0.285 21 L C -1.209 175.553 176.870 -0.180 0.000 1.035 21 L CA -0.554 54.163 54.840 -0.204 0.000 0.806 21 L CB 0.613 42.563 42.059 -0.182 0.000 1.214 21 L HN 0.792 nan 8.230 nan 0.000 0.426 22 I N 5.523 126.080 120.570 -0.022 0.000 2.495 22 I HA 0.308 4.478 4.170 -0.000 0.000 0.277 22 I C 0.217 176.301 176.117 -0.054 0.000 1.045 22 I CA -0.430 60.882 61.300 0.021 0.000 1.135 22 I CB 1.666 39.733 38.000 0.112 0.000 1.241 22 I HN 0.726 nan 8.210 nan 0.000 0.469 23 A N 4.054 126.793 122.820 -0.136 0.000 2.363 23 A HA 0.477 4.796 4.320 -0.000 0.000 0.270 23 A C 0.120 177.498 177.584 -0.343 0.000 1.121 23 A CA 0.032 51.843 52.037 -0.377 0.000 0.800 23 A CB -0.298 18.376 19.000 -0.544 0.000 1.052 23 A HN 0.938 nan 8.150 nan 0.000 0.493 24 H N -0.100 118.983 119.070 0.022 0.000 2.765 24 H HA -0.117 4.439 4.556 -0.000 0.000 0.332 24 H C -2.246 173.097 175.328 0.024 0.000 1.180 24 H CA 0.266 56.325 56.048 0.019 0.000 1.142 24 H CB -1.522 28.249 29.762 0.015 0.000 1.576 24 H HN 0.604 nan 8.280 nan 0.000 0.420 25 P HA 0.070 nan 4.420 nan 0.000 0.220 25 P C 1.056 178.393 177.300 0.061 0.000 1.152 25 P CA 1.635 64.774 63.100 0.064 0.000 0.812 25 P CB 0.598 32.324 31.700 0.043 0.000 0.792 26 G N 0.133 108.969 108.800 0.060 0.000 2.692 26 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.686 26 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.686 26 G C 0.482 175.398 174.900 0.026 0.000 1.243 26 G CA -0.063 45.064 45.100 0.044 0.000 0.782 26 G HN 0.210 nan 8.290 nan 0.000 0.625 27 E N -0.119 120.092 120.200 0.018 0.000 2.106 27 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 27 E C 2.009 178.613 176.600 0.007 0.000 0.984 27 E CA 1.613 58.017 56.400 0.008 0.000 0.806 27 E CB -0.004 29.698 29.700 0.003 0.000 0.750 27 E HN 0.678 nan 8.360 nan 0.000 0.458 28 E N 0.248 120.454 120.200 0.011 0.000 2.031 28 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 28 E C 2.253 178.861 176.600 0.014 0.000 0.994 28 E CA 1.173 57.579 56.400 0.010 0.000 0.800 28 E CB -0.192 29.514 29.700 0.010 0.000 0.752 28 E HN 0.264 nan 8.360 nan 0.000 0.447 29 L N 0.971 122.206 121.223 0.020 0.000 2.042 29 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 29 L C 2.331 179.218 176.870 0.029 0.000 1.076 29 L CA 2.291 57.147 54.840 0.027 0.000 0.749 29 L CB -0.833 41.246 42.059 0.033 0.000 0.893 29 L HN 0.266 nan 8.230 nan 0.000 0.432 30 A N -0.786 122.047 122.820 0.022 0.000 1.908 30 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 30 A C 2.463 180.054 177.584 0.011 0.000 1.181 30 A CA 2.131 54.176 52.037 0.013 0.000 0.627 30 A CB -0.628 18.367 19.000 -0.008 0.000 0.818 30 A HN 0.497 nan 8.150 nan 0.000 0.445 31 K N -0.553 119.850 120.400 0.005 0.000 2.026 31 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 31 K C 2.047 178.652 176.600 0.008 0.000 1.048 31 K CA 1.450 57.739 56.287 0.002 0.000 0.929 31 K CB -0.085 32.414 32.500 -0.001 0.000 0.713 31 K HN 0.198 nan 8.250 nan 0.000 0.439 32 K N 0.740 121.148 120.400 0.013 0.000 2.044 32 K HA -0.151 4.169 4.320 -0.000 0.000 0.210 32 K C 2.074 178.689 176.600 0.025 0.000 1.049 32 K CA 1.448 57.742 56.287 0.013 0.000 0.927 32 K CB -0.392 32.117 32.500 0.016 0.000 0.713 32 K HN 0.296 nan 8.250 nan 0.000 0.443 33 I N -0.060 120.544 120.570 0.056 0.000 2.676 33 I HA -0.119 4.051 4.170 -0.000 0.000 0.259 33 I C 0.887 177.093 176.117 0.147 0.000 1.194 33 I CA 0.876 62.248 61.300 0.121 0.000 1.473 33 I CB -0.226 37.865 38.000 0.152 0.000 1.096 33 I HN 0.388 nan 8.210 nan 0.000 0.443 34 G N 1.827 110.676 108.800 0.082 0.000 2.248 34 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.252 34 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.252 34 G C -0.009 174.948 174.900 0.096 0.000 1.085 34 G CA 0.163 45.307 45.100 0.073 0.000 0.845 34 G HN 0.360 nan 8.290 nan 0.000 0.494 35 V N -3.796 116.135 119.914 0.028 0.000 3.102 35 V HA 0.971 5.090 4.120 -0.000 0.000 0.312 35 V C -2.206 173.776 176.094 -0.186 0.000 1.135 35 V CA -2.810 59.433 62.300 -0.095 0.000 1.022 35 V CB 1.732 33.511 31.823 -0.074 0.000 1.056 35 V HN 0.080 nan 8.190 nan 0.000 0.436 36 P HA 0.285 nan 4.420 nan 0.000 0.269 36 P C -0.904 176.286 177.300 -0.184 0.000 1.215 36 P CA 0.219 63.143 63.100 -0.293 0.000 0.780 36 P CB 0.332 31.762 31.700 -0.450 0.000 0.898 37 D N 0.988 121.325 120.400 -0.105 0.000 2.354 37 D HA 0.426 5.066 4.640 -0.000 0.000 0.247 37 D C 0.372 176.647 176.300 -0.042 0.000 1.138 37 D CA 0.589 54.556 54.000 -0.055 0.000 0.958 37 D CB 0.263 41.045 40.800 -0.030 0.000 1.144 37 D HN 0.467 nan 8.370 nan 0.000 0.458 38 A N -0.271 122.545 122.820 -0.007 0.000 2.887 38 A HA -0.073 4.246 4.320 -0.000 0.000 0.257 38 A C 0.193 177.786 177.584 0.014 0.000 1.372 38 A CA 1.078 53.124 52.037 0.015 0.000 0.879 38 A CB -2.456 16.550 19.000 0.009 0.000 1.082 38 A HN 1.101 nan 8.150 nan 0.000 0.703 39 V N -4.352 115.564 119.914 0.003 0.000 2.876 39 V HA 0.988 5.108 4.120 -0.000 0.000 0.312 39 V C 0.481 176.580 176.094 0.008 0.000 1.085 39 V CA -0.605 61.711 62.300 0.026 0.000 0.945 39 V CB 1.411 33.281 31.823 0.079 0.000 1.017 39 V HN 1.962 nan 8.190 nan 0.000 0.428 40 A N 3.738 126.553 122.820 -0.008 0.000 2.366 40 A HA 0.797 5.117 4.320 -0.000 0.000 0.250 40 A C -0.191 177.412 177.584 0.031 0.000 1.099 40 A CA -0.322 51.690 52.037 -0.042 0.000 0.794 40 A CB 0.168 19.120 19.000 -0.081 0.000 1.056 40 A HN 0.997 nan 8.150 nan 0.000 0.499 41 I N -0.344 120.234 120.570 0.014 0.000 2.656 41 I HA 0.484 4.654 4.170 -0.000 0.000 0.292 41 I C 0.301 176.432 176.117 0.023 0.000 1.144 41 I CA -0.435 60.892 61.300 0.046 0.000 1.038 41 I CB 2.443 40.475 38.000 0.054 0.000 1.244 41 I HN 0.759 nan 8.210 nan 0.000 0.420 42 G N 6.834 115.640 108.800 0.010 0.000 2.416 42 G HA2 0.769 4.728 3.960 -0.000 0.000 0.324 42 G HA3 0.769 4.728 3.960 -0.000 0.000 0.324 42 G C -1.031 173.863 174.900 -0.011 0.000 1.194 42 G CA -0.353 44.743 45.100 -0.006 0.000 0.922 42 G HN 0.437 nan 8.290 nan 0.000 0.467 43 I N 2.102 122.690 120.570 0.029 0.000 2.436 43 I HA 0.429 4.599 4.170 -0.000 0.000 0.289 43 I C -0.240 175.898 176.117 0.034 0.000 1.010 43 I CA -0.467 60.849 61.300 0.026 0.000 1.098 43 I CB 2.124 40.164 38.000 0.067 0.000 1.266 43 I HN 0.187 nan 8.210 nan 0.000 0.434 44 M N 5.048 124.653 119.600 0.009 0.000 2.393 44 M HA 0.404 4.884 4.480 -0.000 0.000 0.299 44 M C -0.425 175.897 176.300 0.036 0.000 1.103 44 M CA -0.672 54.641 55.300 0.022 0.000 0.910 44 M CB 2.584 35.185 32.600 0.001 0.000 1.659 44 M HN 0.560 nan 8.290 nan 0.000 0.445 45 T N 2.151 116.734 114.554 0.049 0.000 2.824 45 T HA 0.842 5.192 4.350 -0.000 0.000 0.280 45 T C -0.865 173.876 174.700 0.069 0.000 0.995 45 T CA -0.633 61.503 62.100 0.060 0.000 1.009 45 T CB 0.801 69.703 68.868 0.056 0.000 0.955 45 T HN 0.628 nan 8.240 nan 0.000 0.452 46 L N 2.573 123.843 121.223 0.079 0.000 2.388 46 L HA 0.702 5.042 4.340 -0.000 0.000 0.264 46 L C -0.266 176.671 176.870 0.111 0.000 0.998 46 L CA -0.932 53.975 54.840 0.112 0.000 0.817 46 L CB 2.864 44.983 42.059 0.100 0.000 1.338 46 L HN 0.731 nan 8.230 nan 0.000 0.414 47 T N 1.863 116.497 114.554 0.133 0.000 2.879 47 T HA 0.468 4.818 4.350 -0.000 0.000 0.290 47 T C -2.707 172.030 174.700 0.062 0.000 0.993 47 T CA -1.163 60.983 62.100 0.076 0.000 0.975 47 T CB 2.306 71.191 68.868 0.029 0.000 0.981 47 T HN 0.287 nan 8.240 nan 0.000 0.439 48 P HA 0.214 nan 4.420 nan 0.000 0.277 48 P C 1.154 178.496 177.300 0.069 0.000 1.276 48 P CA -0.280 62.853 63.100 0.056 0.000 0.788 48 P CB 0.480 32.206 31.700 0.043 0.000 1.114 49 G N 0.211 109.040 108.800 0.047 0.000 2.450 49 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.220 49 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.220 49 G C 1.123 176.020 174.900 -0.004 0.000 1.130 49 G CA 0.619 45.738 45.100 0.032 0.000 0.760 49 G HN 0.452 nan 8.290 nan 0.000 0.557 50 E N 0.300 120.493 120.200 -0.012 0.000 2.409 50 E HA 0.010 4.360 4.350 -0.000 0.000 0.198 50 E C 2.556 179.155 176.600 -0.001 0.000 1.024 50 E CA 0.812 57.193 56.400 -0.033 0.000 0.861 50 E CB -0.302 29.382 29.700 -0.026 0.000 0.788 50 E HN 0.321 nan 8.360 nan 0.000 0.521 51 T N 0.096 114.676 114.554 0.043 0.000 2.929 51 T HA -0.138 4.212 4.350 -0.000 0.000 0.271 51 T C 1.898 176.593 174.700 -0.009 0.000 1.085 51 T CA 0.962 63.089 62.100 0.045 0.000 1.125 51 T CB -0.184 68.767 68.868 0.139 0.000 0.874 51 T HN 0.299 nan 8.240 nan 0.000 0.494 52 A N 1.583 124.401 122.820 -0.003 0.000 1.972 52 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 52 A C 2.256 179.821 177.584 -0.032 0.000 1.169 52 A CA 1.367 53.396 52.037 -0.013 0.000 0.635 52 A CB -0.642 18.364 19.000 0.009 0.000 0.810 52 A HN 0.517 nan 8.150 nan 0.000 0.446 53 M N -0.718 118.860 119.600 -0.037 0.000 2.156 53 M HA -0.003 4.477 4.480 -0.000 0.000 0.264 53 M C 1.984 178.255 176.300 -0.049 0.000 1.067 53 M CA 1.330 56.605 55.300 -0.042 0.000 1.131 53 M CB -0.506 32.068 32.600 -0.043 0.000 1.368 53 M HN 0.348 nan 8.290 nan 0.000 0.416 54 I N 0.500 121.038 120.570 -0.054 0.000 2.202 54 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 54 I C 2.809 178.873 176.117 -0.088 0.000 1.091 54 I CA 1.261 62.518 61.300 -0.070 0.000 1.368 54 I CB -0.727 37.224 38.000 -0.083 0.000 1.058 54 I HN 0.255 nan 8.210 nan 0.000 0.410 55 A N 1.168 123.931 122.820 -0.095 0.000 1.933 55 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 55 A C 2.448 179.982 177.584 -0.083 0.000 1.175 55 A CA 1.822 53.800 52.037 -0.098 0.000 0.628 55 A CB -1.432 17.514 19.000 -0.090 0.000 0.814 55 A HN 0.470 nan 8.150 nan 0.000 0.444 56 G N -0.003 108.754 108.800 -0.072 0.000 2.446 56 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.217 56 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.217 56 G C 1.313 176.166 174.900 -0.079 0.000 1.168 56 G CA 1.543 46.599 45.100 -0.073 0.000 0.771 56 G HN 0.575 nan 8.290 nan 0.000 0.551 57 D N 0.358 120.716 120.400 -0.072 0.000 2.092 57 D HA -0.104 4.536 4.640 -0.000 0.000 0.193 57 D C 2.632 178.887 176.300 -0.074 0.000 0.994 57 D CA 0.887 54.845 54.000 -0.070 0.000 0.828 57 D CB -0.362 40.402 40.800 -0.060 0.000 0.963 57 D HN 0.298 nan 8.370 nan 0.000 0.450 58 L N 0.164 121.340 121.223 -0.077 0.000 1.990 58 L HA -0.220 4.120 4.340 -0.000 0.000 0.213 58 L C 2.714 179.538 176.870 -0.077 0.000 1.072 58 L CA 1.528 56.322 54.840 -0.076 0.000 0.755 58 L CB -0.881 41.127 42.059 -0.085 0.000 0.889 58 L HN 0.112 nan 8.230 nan 0.000 0.432 59 A N 0.085 122.855 122.820 -0.083 0.000 1.908 59 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 59 A C 2.267 179.795 177.584 -0.095 0.000 1.181 59 A CA 1.518 53.503 52.037 -0.086 0.000 0.627 59 A CB -0.783 18.162 19.000 -0.091 0.000 0.818 59 A HN 0.380 nan 8.150 nan 0.000 0.445 60 L N -0.979 120.179 121.223 -0.107 0.000 2.079 60 L HA -0.210 4.129 4.340 -0.000 0.000 0.210 60 L C 2.425 179.236 176.870 -0.099 0.000 1.081 60 L CA 1.760 56.525 54.840 -0.126 0.000 0.752 60 L CB -0.371 41.606 42.059 -0.136 0.000 0.896 60 L HN 0.382 nan 8.230 nan 0.000 0.433 61 K N -0.601 119.751 120.400 -0.080 0.000 2.365 61 K HA 0.053 4.373 4.320 -0.000 0.000 0.197 61 K C 2.023 178.589 176.600 -0.056 0.000 1.042 61 K CA 0.714 56.962 56.287 -0.064 0.000 0.987 61 K CB 0.119 32.585 32.500 -0.057 0.000 0.779 61 K HN 0.240 nan 8.250 nan 0.000 0.484 62 A N 1.144 123.928 122.820 -0.059 0.000 1.984 62 A HA 0.315 4.635 4.320 -0.000 0.000 0.214 62 A C 0.929 178.485 177.584 -0.046 0.000 1.173 62 A CA 0.983 52.989 52.037 -0.051 0.000 0.673 62 A CB 0.175 19.143 19.000 -0.053 0.000 0.830 62 A HN 0.247 nan 8.150 nan 0.000 0.453 63 A N -1.163 121.626 122.820 -0.052 0.000 2.557 63 A HA 0.527 4.847 4.320 -0.000 0.000 0.292 63 A C -1.696 175.861 177.584 -0.045 0.000 1.139 63 A CA -0.218 51.794 52.037 -0.043 0.000 0.665 63 A CB 0.154 19.129 19.000 -0.041 0.000 1.285 63 A HN -0.050 nan 8.150 nan 0.000 0.433 64 D N 1.082 121.466 120.400 -0.027 0.000 2.558 64 D HA 0.413 5.053 4.640 -0.000 0.000 0.221 64 D C 0.005 176.309 176.300 0.006 0.000 1.143 64 D CA 0.401 54.398 54.000 -0.005 0.000 1.010 64 D CB -0.429 40.380 40.800 0.015 0.000 1.068 64 D HN 0.732 nan 8.370 nan 0.000 0.511 65 V N -0.358 119.534 119.914 -0.037 0.000 3.158 65 V HA 0.665 4.785 4.120 -0.000 0.000 0.315 65 V C -0.250 175.766 176.094 -0.130 0.000 1.148 65 V CA -0.806 61.445 62.300 -0.082 0.000 1.042 65 V CB 2.239 33.986 31.823 -0.126 0.000 1.101 65 V HN 0.314 nan 8.190 nan 0.000 0.448 66 H N 0.064 118.800 119.070 -0.557 0.000 2.895 66 H HA 0.552 5.108 4.556 -0.000 0.000 0.373 66 H C -1.133 173.859 175.328 -0.559 0.000 1.174 66 H CA -0.721 54.964 56.048 -0.605 0.000 1.144 66 H CB 2.572 31.843 29.762 -0.818 0.000 1.793 66 H HN 0.593 nan 8.280 nan 0.000 0.551 67 I N 2.248 122.719 120.570 -0.165 0.000 2.363 67 I HA 0.002 4.172 4.170 -0.000 0.000 0.292 67 I C 1.526 177.739 176.117 0.160 0.000 1.075 67 I CA 0.177 61.450 61.300 -0.046 0.000 1.333 67 I CB 1.003 38.986 38.000 -0.028 0.000 1.415 67 I HN 0.807 nan 8.210 nan 0.000 0.502 68 G N 7.501 116.431 108.800 0.215 0.000 2.433 68 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.216 68 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.216 68 G C 0.294 175.361 174.900 0.278 0.000 1.186 68 G CA 0.739 46.027 45.100 0.313 0.000 0.779 68 G HN 0.658 nan 8.290 nan 0.000 0.543 69 F N -3.015 117.009 119.950 0.124 0.000 2.741 69 F HA 0.711 5.238 4.527 -0.000 0.000 0.311 69 F C -1.581 174.259 175.800 0.067 0.000 1.149 69 F CA -1.601 56.451 58.000 0.088 0.000 0.930 69 F CB 1.481 40.529 39.000 0.078 0.000 1.312 69 F HN 0.044 nan 8.300 nan 0.000 0.450 70 L N 2.193 123.608 121.223 0.319 0.000 2.406 70 L HA 0.503 4.843 4.340 -0.000 0.000 0.272 70 L C -1.756 175.266 176.870 0.252 0.000 0.980 70 L CA -0.381 54.570 54.840 0.186 0.000 0.831 70 L CB 1.553 43.660 42.059 0.079 0.000 1.253 70 L HN 0.812 nan 8.230 nan 0.000 0.406 71 D N 4.402 124.953 120.400 0.251 0.000 2.464 71 D HA 0.193 4.833 4.640 -0.000 0.000 0.243 71 D C 0.869 177.238 176.300 0.114 0.000 1.104 71 D CA -0.479 53.672 54.000 0.251 0.000 0.883 71 D CB 1.103 42.092 40.800 0.315 0.000 1.050 71 D HN 0.648 nan 8.370 nan 0.000 0.524 72 R N 2.163 122.616 120.500 -0.078 0.000 2.323 72 R HA 0.048 4.388 4.340 -0.000 0.000 0.198 72 R C 0.305 176.384 176.300 -0.367 0.000 0.988 72 R CA 0.603 56.545 56.100 -0.263 0.000 1.041 72 R CB -0.222 29.841 30.300 -0.396 0.000 0.926 72 R HN 0.215 nan 8.270 nan 0.000 0.476 73 F N 0.833 120.812 119.950 0.049 0.000 2.298 73 F HA 0.085 4.612 4.527 -0.000 0.000 0.282 73 F C 2.719 178.543 175.800 0.039 0.000 1.045 73 F CA 0.822 58.844 58.000 0.037 0.000 1.280 73 F CB -0.431 38.585 39.000 0.026 0.000 1.114 73 F HN 0.082 nan 8.300 nan 0.000 0.546 74 S N -0.329 115.527 115.700 0.261 0.000 2.436 74 S HA 0.240 4.710 4.470 -0.000 0.000 0.228 74 S C 1.807 176.479 174.600 0.120 0.000 1.014 74 S CA 0.684 58.979 58.200 0.158 0.000 0.950 74 S CB -0.326 62.960 63.200 0.143 0.000 0.784 74 S HN 0.723 nan 8.310 nan 0.000 0.504 75 G N 0.777 109.647 108.800 0.115 0.000 2.131 75 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.223 75 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.223 75 G C 0.135 175.091 174.900 0.094 0.000 0.990 75 G CA -0.078 45.074 45.100 0.086 0.000 0.671 75 G HN 1.220 nan 8.290 nan 0.000 0.521 76 A N -0.483 122.419 122.820 0.137 0.000 2.340 76 A HA 0.854 5.173 4.320 -0.000 0.000 0.268 76 A C -0.175 177.470 177.584 0.102 0.000 1.100 76 A CA 0.273 52.401 52.037 0.152 0.000 0.803 76 A CB 1.258 20.423 19.000 0.275 0.000 1.043 76 A HN 1.674 nan 8.150 nan 0.000 0.488 77 L N 2.671 123.888 121.223 -0.010 0.000 2.470 77 L HA 0.626 4.966 4.340 -0.000 0.000 0.268 77 L C -1.411 175.297 176.870 -0.271 0.000 0.964 77 L CA -0.191 54.572 54.840 -0.129 0.000 0.839 77 L CB 2.128 44.142 42.059 -0.074 0.000 1.276 77 L HN 0.406 nan 8.230 nan 0.000 0.403 78 V N 6.292 125.874 119.914 -0.553 0.000 2.409 78 V HA 0.560 4.680 4.120 -0.000 0.000 0.291 78 V C 0.146 176.084 176.094 -0.261 0.000 1.020 78 V CA -0.419 61.590 62.300 -0.485 0.000 0.848 78 V CB 1.511 32.833 31.823 -0.836 0.000 0.990 78 V HN 0.761 nan 8.190 nan 0.000 0.430 79 I N 3.331 123.827 120.570 -0.123 0.000 2.982 79 I HA 0.912 5.082 4.170 -0.000 0.000 0.312 79 I C -0.822 175.318 176.117 0.038 0.000 1.041 79 I CA -0.909 60.340 61.300 -0.084 0.000 1.053 79 I CB 2.256 40.181 38.000 -0.125 0.000 1.248 79 I HN 0.683 nan 8.210 nan 0.000 0.471 80 Y N 0.949 121.240 120.300 -0.015 0.000 2.655 80 Y HA 0.980 5.530 4.550 -0.000 0.000 0.336 80 Y C -0.225 175.677 175.900 0.003 0.000 1.154 80 Y CA -0.407 57.685 58.100 -0.013 0.000 1.055 80 Y CB 1.150 39.603 38.460 -0.012 0.000 1.295 80 Y HN 1.123 nan 8.280 nan 0.000 0.465 81 G N 0.317 109.222 108.800 0.175 0.000 2.339 81 G HA2 0.389 4.349 3.960 -0.000 0.000 0.275 81 G HA3 0.389 4.349 3.960 -0.000 0.000 0.275 81 G C -1.097 173.830 174.900 0.045 0.000 1.323 81 G CA -0.555 44.589 45.100 0.074 0.000 0.927 81 G HN 1.421 nan 8.290 nan 0.000 0.486 82 S N -0.661 115.048 115.700 0.015 0.000 2.576 82 S HA 0.350 4.819 4.470 -0.000 0.000 0.272 82 S C 1.643 176.230 174.600 -0.022 0.000 1.352 82 S CA 0.341 58.540 58.200 -0.001 0.000 1.021 82 S CB 1.432 64.632 63.200 -0.001 0.000 0.887 82 S HN 1.488 nan 8.310 nan 0.000 0.542 83 V N 2.943 122.832 119.914 -0.041 0.000 2.392 83 V HA -0.102 4.018 4.120 -0.000 0.000 0.249 83 V C 2.695 178.763 176.094 -0.044 0.000 1.059 83 V CA 2.393 64.656 62.300 -0.062 0.000 1.051 83 V CB -1.784 29.991 31.823 -0.079 0.000 0.658 83 V HN 1.062 nan 8.190 nan 0.000 0.455 84 G N -0.718 108.064 108.800 -0.029 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 1.768 176.652 174.900 -0.027 0.000 1.165 84 G CA 0.925 46.010 45.100 -0.025 0.000 0.784 84 G HN 0.597 nan 8.290 nan 0.000 0.535 85 A N 0.223 123.028 122.820 -0.025 0.000 1.877 85 A HA 0.083 4.403 4.320 -0.000 0.000 0.216 85 A C 2.589 180.150 177.584 -0.038 0.000 1.186 85 A CA 1.803 53.824 52.037 -0.028 0.000 0.620 85 A CB -0.693 18.294 19.000 -0.022 0.000 0.822 85 A HN 0.241 nan 8.150 nan 0.000 0.443 86 V N 0.081 119.971 119.914 -0.039 0.000 2.407 86 V HA -0.264 3.856 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 2.306 64.579 62.300 -0.045 0.000 1.049 86 V CB -0.678 31.122 31.823 -0.037 0.000 0.662 86 V HN 0.768 nan 8.190 nan 0.000 0.455 87 E N 0.089 120.260 120.200 -0.048 0.000 2.077 87 E HA -0.296 4.054 4.350 -0.000 0.000 0.193 87 E C 2.192 178.766 176.600 -0.043 0.000 0.989 87 E CA 1.614 57.984 56.400 -0.050 0.000 0.800 87 E CB 0.020 29.692 29.700 -0.048 0.000 0.746 87 E HN 0.676 nan 8.360 nan 0.000 0.452 88 E N 0.564 120.741 120.200 -0.039 0.000 2.047 88 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 88 E C 1.800 178.375 176.600 -0.042 0.000 0.987 88 E CA 1.518 57.896 56.400 -0.037 0.000 0.799 88 E CB -0.382 29.299 29.700 -0.032 0.000 0.752 88 E HN 0.299 nan 8.360 nan 0.000 0.449 89 A N 0.936 123.728 122.820 -0.047 0.000 1.892 89 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 89 A C 2.368 179.919 177.584 -0.054 0.000 1.188 89 A CA 1.803 53.807 52.037 -0.056 0.000 0.631 89 A CB -0.971 17.989 19.000 -0.066 0.000 0.822 89 A HN 0.371 nan 8.150 nan 0.000 0.447 90 L N -0.520 120.673 121.223 -0.050 0.000 1.994 90 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 90 L C 3.041 179.887 176.870 -0.040 0.000 1.071 90 L CA 1.740 56.553 54.840 -0.045 0.000 0.745 90 L CB -0.623 41.410 42.059 -0.042 0.000 0.892 90 L HN 0.600 nan 8.230 nan 0.000 0.431 91 S N -0.693 114.984 115.700 -0.038 0.000 2.359 91 S HA -0.267 4.203 4.470 -0.000 0.000 0.223 91 S C 2.046 176.625 174.600 -0.034 0.000 1.039 91 S CA 1.472 59.653 58.200 -0.032 0.000 1.042 91 S CB -0.203 62.979 63.200 -0.030 0.000 0.915 91 S HN 0.377 nan 8.310 nan 0.000 0.439 92 Q N 0.453 120.230 119.800 -0.039 0.000 2.084 92 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 92 Q C 2.496 178.465 176.000 -0.051 0.000 0.978 92 Q CA 2.023 57.801 55.803 -0.042 0.000 0.844 92 Q CB -1.438 27.273 28.738 -0.044 0.000 0.898 92 Q HN 0.673 nan 8.270 nan 0.000 0.426 93 T N 0.945 115.465 114.554 -0.058 0.000 2.821 93 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 93 T C 2.121 176.773 174.700 -0.079 0.000 1.046 93 T CA 1.159 63.215 62.100 -0.073 0.000 1.139 93 T CB -0.163 68.660 68.868 -0.075 0.000 0.871 93 T HN 0.028 nan 8.240 nan 0.000 0.454 94 V N 2.434 122.314 119.914 -0.056 0.000 2.261 94 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 94 V C 2.826 178.895 176.094 -0.042 0.000 1.047 94 V CA 2.082 64.355 62.300 -0.045 0.000 1.015 94 V CB -1.086 30.726 31.823 -0.019 0.000 0.642 94 V HN 0.620 nan 8.190 nan 0.000 0.446 95 S N 1.127 116.806 115.700 -0.034 0.000 2.382 95 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 95 S C 2.122 176.700 174.600 -0.038 0.000 1.027 95 S CA 1.388 59.572 58.200 -0.026 0.000 0.991 95 S CB -1.144 62.043 63.200 -0.022 0.000 0.823 95 S HN 0.575 nan 8.310 nan 0.000 0.469 96 G N 1.907 110.673 108.800 -0.056 0.000 2.422 96 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.218 96 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.218 96 G C 1.430 176.271 174.900 -0.098 0.000 1.146 96 G CA 0.892 45.951 45.100 -0.068 0.000 0.769 96 G HN 0.503 nan 8.290 nan 0.000 0.547 97 L N 0.541 121.676 121.223 -0.147 0.000 2.072 97 L HA 0.077 4.417 4.340 -0.000 0.000 0.205 97 L C 3.149 179.950 176.870 -0.114 0.000 1.079 97 L CA 0.945 55.622 54.840 -0.271 0.000 0.752 97 L CB -0.578 41.198 42.059 -0.473 0.000 0.906 97 L HN 0.311 nan 8.230 nan 0.000 0.436 98 G N -0.548 108.241 108.800 -0.018 0.000 2.422 98 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 98 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 98 G C 1.751 176.675 174.900 0.040 0.000 1.140 98 G CA 0.449 45.584 45.100 0.059 0.000 0.775 98 G HN 0.224 nan 8.290 nan 0.000 0.545 99 R N -0.307 120.196 120.500 0.005 0.000 2.051 99 R HA 0.199 4.539 4.340 -0.000 0.000 0.225 99 R C 2.545 178.848 176.300 0.006 0.000 1.155 99 R CA 0.627 56.729 56.100 0.003 0.000 0.945 99 R CB -0.364 29.930 30.300 -0.011 0.000 0.840 99 R HN 0.324 nan 8.270 nan 0.000 0.432 100 L N 0.401 121.617 121.223 -0.012 0.000 2.093 100 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 100 L C 1.623 178.508 176.870 0.024 0.000 1.085 100 L CA 1.105 55.940 54.840 -0.008 0.000 0.755 100 L CB -0.013 42.025 42.059 -0.034 0.000 0.904 100 L HN 0.281 nan 8.230 nan 0.000 0.435 101 L N -1.754 119.501 121.223 0.054 0.000 3.086 101 L HA 0.202 4.542 4.340 -0.000 0.000 0.274 101 L C 0.313 177.326 176.870 0.237 0.000 1.184 101 L CA -0.182 54.754 54.840 0.160 0.000 1.002 101 L CB 0.243 42.433 42.059 0.218 0.000 1.383 101 L HN 0.162 nan 8.230 nan 0.000 0.582 102 N N 0.403 119.202 118.700 0.166 0.000 2.738 102 N HA -0.279 4.461 4.740 -0.000 0.000 0.249 102 N C -0.409 175.213 175.510 0.186 0.000 1.047 102 N CA 0.520 53.651 53.050 0.135 0.000 0.707 102 N CB -1.467 37.065 38.487 0.074 0.000 0.937 102 N HN 0.361 nan 8.380 nan 0.000 0.545 103 Y N -0.110 120.190 120.300 -0.000 0.000 2.357 103 Y HA 0.124 4.674 4.550 -0.000 0.000 0.340 103 Y C 1.555 177.456 175.900 0.003 0.000 1.260 103 Y CA -0.124 57.977 58.100 0.002 0.000 1.425 103 Y CB 0.706 39.167 38.460 0.001 0.000 1.326 103 Y HN 0.027 nan 8.280 nan 0.000 0.580 104 T N 4.678 119.278 114.554 0.078 0.000 2.814 104 T HA 0.293 4.643 4.350 -0.000 0.000 0.297 104 T C -0.399 174.363 174.700 0.104 0.000 0.956 104 T CA -0.363 61.772 62.100 0.059 0.000 1.123 104 T CB -0.097 68.777 68.868 0.009 0.000 0.902 104 T HN 0.240 nan 8.240 nan 0.000 0.528 105 L N 3.133 124.404 121.223 0.080 0.000 2.347 105 L HA 0.784 5.124 4.340 -0.000 0.000 0.268 105 L C 0.547 177.448 176.870 0.051 0.000 1.019 105 L CA -0.719 54.165 54.840 0.074 0.000 0.806 105 L CB 1.035 43.129 42.059 0.058 0.000 1.339 105 L HN 0.844 nan 8.230 nan 0.000 0.463 106 C N -3.031 116.296 119.300 0.044 0.000 3.235 106 C HA 0.738 5.198 4.460 -0.000 0.000 0.351 106 C C -0.620 174.388 174.990 0.029 0.000 1.520 106 C CA -0.885 58.156 59.018 0.037 0.000 1.474 106 C CB 1.622 29.388 27.740 0.043 0.000 2.019 106 C HN 0.706 nan 8.230 nan 0.000 0.446 107 E N 0.982 121.199 120.200 0.029 0.000 2.313 107 E HA 0.276 4.626 4.350 -0.000 0.000 0.272 107 E C -0.481 176.133 176.600 0.023 0.000 1.038 107 E CA -0.177 56.236 56.400 0.022 0.000 0.863 107 E CB 1.342 31.055 29.700 0.022 0.000 1.060 107 E HN 0.816 nan 8.360 nan 0.000 0.402 108 M N 2.019 121.623 119.600 0.007 0.000 2.233 108 M HA 0.121 4.601 4.480 -0.000 0.000 0.350 108 M C -0.359 175.930 176.300 -0.018 0.000 1.176 108 M CA 0.215 55.511 55.300 -0.007 0.000 1.150 108 M CB 0.480 33.065 32.600 -0.025 0.000 1.530 108 M HN 0.538 nan 8.290 nan 0.000 0.459 109 T N 2.198 116.725 114.554 -0.044 0.000 2.901 109 T HA 0.776 5.126 4.350 -0.000 0.000 0.293 109 T C -1.344 173.111 174.700 -0.409 0.000 1.084 109 T CA -1.151 60.896 62.100 -0.088 0.000 1.008 109 T CB 1.891 70.844 68.868 0.141 0.000 1.170 109 T HN 0.720 nan 8.240 nan 0.000 0.509 110 K N 0.312 120.470 120.400 -0.403 0.000 2.527 110 K HA 0.661 4.981 4.320 -0.000 0.000 0.260 110 K C -1.600 174.879 176.600 -0.203 0.000 0.937 110 K CA -0.861 55.158 56.287 -0.446 0.000 0.826 110 K CB 2.156 34.533 32.500 -0.205 0.000 1.359 110 K HN 0.544 nan 8.250 nan 0.000 0.434 111 S N 1.963 117.601 115.700 -0.103 0.000 2.519 111 S HA 0.630 5.100 4.470 -0.000 0.000 0.309 111 S C -0.584 174.049 174.600 0.055 0.000 1.100 111 S CA -0.806 57.444 58.200 0.082 0.000 1.059 111 S CB 0.684 64.025 63.200 0.235 0.000 1.008 111 S HN 0.456 nan 8.310 nan 0.000 0.478 112 L N 2.285 123.553 121.223 0.075 0.000 2.371 112 L HA 0.768 5.108 4.340 -0.000 0.000 0.262 112 L C -0.177 176.775 176.870 0.137 0.000 1.006 112 L CA -0.878 54.035 54.840 0.122 0.000 0.818 112 L CB 1.402 43.517 42.059 0.093 0.000 1.354 112 L HN 0.555 nan 8.230 nan 0.000 0.415 113 E N 0.000 120.323 120.200 0.205 0.000 2.725 113 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 113 E CA 0.000 56.441 56.400 0.068 0.000 0.976 113 E CB 0.000 29.723 29.700 0.038 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440