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_j 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 32.503 32.500 0.004 0.000 1.064 4 E N 1.244 121.447 120.200 0.005 0.000 2.272 4 E HA 0.361 4.712 4.350 0.002 0.000 0.269 4 E C -1.387 175.218 176.600 0.008 0.000 0.877 4 E CA -0.658 55.745 56.400 0.006 0.000 0.755 4 E CB 2.241 31.944 29.700 0.006 0.000 1.192 4 E HN 0.212 nan 8.360 nan 0.000 0.422 5 R N 2.790 123.295 120.500 0.008 0.000 2.295 5 R HA 0.478 4.819 4.340 0.002 0.000 0.324 5 R C -0.436 175.871 176.300 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 31.279 30.300 0.009 0.000 1.133 5 R HN 0.325 nan 8.270 nan 0.000 0.450 6 I N 4.736 125.314 120.570 0.014 0.000 2.509 6 I HA 0.385 4.557 4.170 0.002 0.000 0.293 6 I C 0.365 176.495 176.117 0.021 0.000 1.020 6 I CA -0.982 60.328 61.300 0.015 0.000 1.088 6 I CB 1.855 39.864 38.000 0.016 0.000 1.267 6 I HN 0.534 nan 8.210 nan 0.000 0.430 7 I N 5.167 125.748 120.570 0.017 0.000 2.428 7 I HA 0.234 4.405 4.170 0.002 0.000 0.289 7 I C 0.004 176.136 176.117 0.025 0.000 1.019 7 I CA -0.364 60.948 61.300 0.021 0.000 1.351 7 I CB 0.699 38.704 38.000 0.009 0.000 1.412 7 I HN 0.463 nan 8.210 nan 0.000 0.513 8 Q N 6.170 125.997 119.800 0.044 0.000 2.337 8 Q HA 0.312 4.653 4.340 0.002 0.000 0.264 8 Q C -1.217 174.816 176.000 0.056 0.000 1.007 8 Q CA -0.560 55.279 55.803 0.058 0.000 0.727 8 Q CB 1.993 30.785 28.738 0.090 0.000 1.256 8 Q HN 0.521 nan 8.270 nan 0.000 0.467 9 E N 3.287 123.472 120.200 -0.024 0.000 2.166 9 E HA 0.131 4.482 4.350 0.002 0.000 0.279 9 E C -0.658 175.881 176.600 -0.101 0.000 1.095 9 E CA -0.199 56.110 56.400 -0.153 0.000 0.888 9 E CB 0.229 29.842 29.700 -0.146 0.000 1.041 9 E HN 0.353 nan 8.360 nan 0.000 0.414 10 F N 1.528 121.477 119.950 -0.002 0.000 2.385 10 F HA 0.561 5.088 4.527 0.000 0.000 0.336 10 F C -0.059 175.739 175.800 -0.004 0.000 1.100 10 F CA -1.204 56.794 58.000 -0.002 0.000 1.116 10 F CB 0.585 39.585 39.000 0.000 0.000 1.166 10 F HN 0.069 nan 8.300 nan 0.000 0.511 11 V N -0.169 119.863 119.914 0.197 0.000 3.087 11 V HA 0.690 4.812 4.120 0.002 0.000 0.306 11 V C -2.774 173.383 176.094 0.104 0.000 1.187 11 V CA -2.067 60.304 62.300 0.118 0.000 0.999 11 V CB 1.066 32.904 31.823 0.025 0.000 1.049 11 V HN 0.762 nan 8.190 nan 0.000 0.431 12 P HA 0.521 nan 4.420 nan 0.000 0.271 12 P C 0.346 177.641 177.300 -0.009 0.000 1.216 12 P CA 0.455 63.578 63.100 0.038 0.000 0.776 12 P CB 0.731 32.450 31.700 0.033 0.000 0.881 13 G N 1.547 110.329 108.800 -0.029 0.000 2.580 13 G HA2 0.379 4.340 3.960 0.002 0.000 0.278 13 G HA3 0.379 4.340 3.960 0.002 0.000 0.278 13 G C -0.818 173.983 174.900 -0.165 0.000 1.212 13 G CA -0.718 44.335 45.100 -0.079 0.000 0.939 13 G HN 0.412 nan 8.290 nan 0.000 0.513 14 K N 0.630 120.854 120.400 -0.294 0.000 2.449 14 K HA 0.324 4.645 4.320 0.002 0.000 0.257 14 K C -0.661 175.591 176.600 -0.581 0.000 0.989 14 K CA -0.215 55.660 56.287 -0.687 0.000 0.916 14 K CB 1.501 33.414 32.500 -0.978 0.000 1.136 14 K HN 0.601 nan 8.250 nan 0.000 0.439 15 Q N 1.992 121.628 119.800 -0.274 0.000 2.352 15 Q HA 0.227 4.568 4.340 0.002 0.000 0.270 15 Q C -1.634 174.487 176.000 0.201 0.000 1.006 15 Q CA -0.697 55.120 55.803 0.024 0.000 0.880 15 Q CB 2.021 30.754 28.738 -0.008 0.000 1.392 15 Q HN 0.298 nan 8.270 nan 0.000 0.401 16 V N 3.962 124.010 119.914 0.223 0.000 2.334 16 V HA 0.204 4.325 4.120 0.002 0.000 0.267 16 V C 0.640 176.787 176.094 0.089 0.000 1.040 16 V CA -0.001 62.387 62.300 0.146 0.000 0.866 16 V CB 0.839 32.727 31.823 0.110 0.000 1.019 16 V HN 0.995 nan 8.190 nan 0.000 0.468 17 T N 5.349 119.947 114.554 0.072 0.000 2.976 17 T HA 0.219 4.570 4.350 0.002 0.000 0.257 17 T C 0.223 174.952 174.700 0.049 0.000 1.051 17 T CA 0.879 63.011 62.100 0.053 0.000 1.141 17 T CB -0.039 68.856 68.868 0.044 0.000 0.881 17 T HN 0.551 nan 8.240 nan 0.000 0.461 18 L N -1.744 119.511 121.223 0.053 0.000 2.466 18 L HA 0.924 5.265 4.340 0.002 0.000 0.258 18 L C -1.488 175.420 176.870 0.063 0.000 0.973 18 L CA -1.801 53.074 54.840 0.059 0.000 0.826 18 L CB 1.691 43.783 42.059 0.054 0.000 1.372 18 L HN -0.142 nan 8.230 nan 0.000 0.409 19 A N 0.708 123.572 122.820 0.074 0.000 2.605 19 A HA 0.687 5.009 4.320 0.002 0.000 0.293 19 A C -1.532 176.102 177.584 0.085 0.000 1.216 19 A CA -0.210 51.863 52.037 0.060 0.000 0.742 19 A CB -0.015 18.999 19.000 0.024 0.000 1.170 19 A HN 0.958 nan 8.150 nan 0.000 0.443 20 H N 2.070 121.136 119.070 -0.006 0.000 2.538 20 H HA 0.643 5.201 4.556 0.003 0.000 0.353 20 H C -0.904 174.417 175.328 -0.011 0.000 1.109 20 H CA -0.627 55.418 56.048 -0.004 0.000 1.192 20 H CB 1.386 31.150 29.762 0.004 0.000 1.555 20 H HN 0.577 nan 8.280 nan 0.000 0.518 21 L N 6.953 127.940 121.223 -0.395 0.000 2.295 21 L HA 0.476 4.818 4.340 0.002 0.000 0.285 21 L C -1.239 175.517 176.870 -0.190 0.000 1.035 21 L CA -0.568 54.143 54.840 -0.215 0.000 0.806 21 L CB 0.634 42.582 42.059 -0.187 0.000 1.214 21 L HN 0.791 nan 8.230 nan 0.000 0.426 22 I N 5.490 126.042 120.570 -0.029 0.000 2.521 22 I HA 0.314 4.486 4.170 0.002 0.000 0.277 22 I C 0.199 176.281 176.117 -0.058 0.000 1.054 22 I CA -0.431 60.878 61.300 0.015 0.000 1.117 22 I CB 1.690 39.755 38.000 0.107 0.000 1.217 22 I HN 0.730 nan 8.210 nan 0.000 0.469 23 A N 4.052 126.788 122.820 -0.140 0.000 2.363 23 A HA 0.487 4.808 4.320 0.002 0.000 0.270 23 A C 0.110 177.482 177.584 -0.353 0.000 1.121 23 A CA 0.016 51.825 52.037 -0.380 0.000 0.800 23 A CB -0.289 18.387 19.000 -0.540 0.000 1.052 23 A HN 0.940 nan 8.150 nan 0.000 0.493 24 H N -0.102 118.980 119.070 0.021 0.000 2.765 24 H HA -0.117 4.441 4.556 0.002 0.000 0.332 24 H C -2.241 173.101 175.328 0.023 0.000 1.180 24 H CA 0.265 56.324 56.048 0.018 0.000 1.142 24 H CB -1.518 28.253 29.762 0.014 0.000 1.576 24 H HN 0.603 nan 8.280 nan 0.000 0.420 25 P HA 0.068 nan 4.420 nan 0.000 0.220 25 P C 1.064 178.400 177.300 0.060 0.000 1.152 25 P CA 1.630 64.768 63.100 0.063 0.000 0.812 25 P CB 0.597 32.322 31.700 0.041 0.000 0.792 26 G N 0.158 108.994 108.800 0.060 0.000 2.690 26 G HA2 -0.207 3.755 3.960 0.002 0.000 0.686 26 G HA3 -0.207 3.755 3.960 0.002 0.000 0.686 26 G C 0.487 175.402 174.900 0.026 0.000 1.277 26 G CA -0.059 45.067 45.100 0.043 0.000 0.799 26 G HN 0.213 nan 8.290 nan 0.000 0.613 27 E N -0.129 120.082 120.200 0.017 0.000 2.106 27 E HA -0.150 4.201 4.350 0.002 0.000 0.192 27 E C 2.013 178.617 176.600 0.007 0.000 0.984 27 E CA 1.594 57.999 56.400 0.007 0.000 0.806 27 E CB -0.005 29.697 29.700 0.003 0.000 0.750 27 E HN 0.677 nan 8.360 nan 0.000 0.458 28 E N 0.239 120.446 120.200 0.011 0.000 2.031 28 E HA -0.222 4.129 4.350 0.002 0.000 0.193 28 E C 2.245 178.853 176.600 0.014 0.000 0.994 28 E CA 1.141 57.547 56.400 0.010 0.000 0.800 28 E CB -0.174 29.532 29.700 0.010 0.000 0.752 28 E HN 0.266 nan 8.360 nan 0.000 0.447 29 L N 0.910 122.145 121.223 0.020 0.000 2.046 29 L HA -0.096 4.245 4.340 0.002 0.000 0.208 29 L C 2.308 179.195 176.870 0.029 0.000 1.077 29 L CA 2.231 57.086 54.840 0.026 0.000 0.747 29 L CB -0.792 41.287 42.059 0.033 0.000 0.896 29 L HN 0.255 nan 8.230 nan 0.000 0.432 30 A N -0.744 122.089 122.820 0.021 0.000 1.908 30 A HA -0.285 4.037 4.320 0.002 0.000 0.218 30 A C 2.459 180.049 177.584 0.010 0.000 1.181 30 A CA 2.095 54.139 52.037 0.012 0.000 0.627 30 A CB -0.619 18.375 19.000 -0.009 0.000 0.818 30 A HN 0.488 nan 8.150 nan 0.000 0.445 31 K N -0.527 119.877 120.400 0.005 0.000 2.026 31 K HA -0.172 4.150 4.320 0.002 0.000 0.208 31 K C 2.051 178.656 176.600 0.009 0.000 1.048 31 K CA 1.489 57.777 56.287 0.002 0.000 0.929 31 K CB -0.087 32.413 32.500 -0.001 0.000 0.713 31 K HN 0.196 nan 8.250 nan 0.000 0.439 32 K N 0.707 121.116 120.400 0.014 0.000 2.044 32 K HA -0.150 4.171 4.320 0.002 0.000 0.210 32 K C 2.072 178.689 176.600 0.027 0.000 1.049 32 K CA 1.435 57.730 56.287 0.014 0.000 0.927 32 K CB -0.373 32.137 32.500 0.017 0.000 0.713 32 K HN 0.299 nan 8.250 nan 0.000 0.443 33 I N -0.081 120.523 120.570 0.058 0.000 2.546 33 I HA -0.115 4.056 4.170 0.002 0.000 0.255 33 I C 0.898 177.107 176.117 0.153 0.000 1.163 33 I CA 0.863 62.237 61.300 0.124 0.000 1.457 33 I CB -0.211 37.880 38.000 0.152 0.000 1.092 33 I HN 0.380 nan 8.210 nan 0.000 0.434 34 G N 1.835 110.686 108.800 0.084 0.000 2.248 34 G HA2 -0.162 3.800 3.960 0.002 0.000 0.252 34 G HA3 -0.162 3.800 3.960 0.002 0.000 0.252 34 G C -0.004 174.953 174.900 0.096 0.000 1.085 34 G CA 0.164 45.310 45.100 0.076 0.000 0.845 34 G HN 0.356 nan 8.290 nan 0.000 0.494 35 V N -3.766 116.163 119.914 0.026 0.000 3.074 35 V HA 0.969 5.091 4.120 0.002 0.000 0.314 35 V C -2.188 173.792 176.094 -0.189 0.000 1.117 35 V CA -2.828 59.411 62.300 -0.102 0.000 1.014 35 V CB 1.741 33.512 31.823 -0.087 0.000 1.057 35 V HN 0.078 nan 8.190 nan 0.000 0.438 36 P HA 0.280 nan 4.420 nan 0.000 0.269 36 P C -0.889 176.300 177.300 -0.184 0.000 1.215 36 P CA 0.216 63.142 63.100 -0.291 0.000 0.780 36 P CB 0.333 31.768 31.700 -0.442 0.000 0.898 37 D N 1.039 121.376 120.400 -0.105 0.000 2.354 37 D HA 0.419 5.060 4.640 0.002 0.000 0.247 37 D C 0.379 176.654 176.300 -0.041 0.000 1.138 37 D CA 0.600 54.568 54.000 -0.054 0.000 0.958 37 D CB 0.248 41.031 40.800 -0.030 0.000 1.144 37 D HN 0.470 nan 8.370 nan 0.000 0.458 38 A N -0.270 122.547 122.820 -0.006 0.000 2.887 38 A HA -0.074 4.247 4.320 0.002 0.000 0.257 38 A C 0.206 177.799 177.584 0.015 0.000 1.372 38 A CA 1.091 53.137 52.037 0.016 0.000 0.879 38 A CB -2.463 16.543 19.000 0.010 0.000 1.082 38 A HN 1.100 nan 8.150 nan 0.000 0.703 39 V N -4.402 115.514 119.914 0.003 0.000 2.914 39 V HA 0.993 5.114 4.120 0.002 0.000 0.314 39 V C 0.474 176.573 176.094 0.007 0.000 1.084 39 V CA -0.612 61.704 62.300 0.026 0.000 0.963 39 V CB 1.447 33.317 31.823 0.078 0.000 1.025 39 V HN 1.951 nan 8.190 nan 0.000 0.432 40 A N 3.546 126.362 122.820 -0.006 0.000 2.327 40 A HA 0.818 5.140 4.320 0.002 0.000 0.255 40 A C -0.218 177.382 177.584 0.027 0.000 1.099 40 A CA -0.404 51.607 52.037 -0.044 0.000 0.801 40 A CB 0.229 19.180 19.000 -0.081 0.000 1.062 40 A HN 0.984 nan 8.150 nan 0.000 0.496 41 I N -0.291 120.285 120.570 0.011 0.000 2.619 41 I HA 0.484 4.656 4.170 0.002 0.000 0.292 41 I C 0.295 176.423 176.117 0.020 0.000 1.100 41 I CA -0.438 60.888 61.300 0.042 0.000 1.043 41 I CB 2.433 40.462 38.000 0.049 0.000 1.239 41 I HN 0.759 nan 8.210 nan 0.000 0.420 42 G N 6.818 115.623 108.800 0.008 0.000 2.416 42 G HA2 0.772 4.733 3.960 0.002 0.000 0.324 42 G HA3 0.772 4.733 3.960 0.002 0.000 0.324 42 G C -1.048 173.845 174.900 -0.013 0.000 1.194 42 G CA -0.353 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 2.073 122.659 120.570 0.027 0.000 2.466 43 I HA 0.426 4.598 4.170 0.002 0.000 0.289 43 I C -0.232 175.905 176.117 0.034 0.000 1.026 43 I CA -0.451 60.864 61.300 0.025 0.000 1.078 43 I CB 2.126 40.166 38.000 0.066 0.000 1.249 43 I HN 0.183 nan 8.210 nan 0.000 0.429 44 M N 5.041 124.647 119.600 0.009 0.000 2.393 44 M HA 0.410 4.891 4.480 0.002 0.000 0.299 44 M C -0.445 175.877 176.300 0.037 0.000 1.103 44 M CA -0.671 54.643 55.300 0.022 0.000 0.910 44 M CB 2.600 35.200 32.600 0.001 0.000 1.659 44 M HN 0.562 nan 8.290 nan 0.000 0.445 45 T N 2.153 116.737 114.554 0.049 0.000 2.794 45 T HA 0.841 5.192 4.350 0.002 0.000 0.280 45 T C -0.881 173.861 174.700 0.069 0.000 0.987 45 T CA -0.645 61.491 62.100 0.060 0.000 0.993 45 T CB 0.796 69.698 68.868 0.057 0.000 0.939 45 T HN 0.623 nan 8.240 nan 0.000 0.449 46 L N 2.601 123.872 121.223 0.080 0.000 2.401 46 L HA 0.698 5.039 4.340 0.002 0.000 0.266 46 L C -0.258 176.679 176.870 0.113 0.000 0.991 46 L CA -0.929 53.978 54.840 0.113 0.000 0.818 46 L CB 2.851 44.971 42.059 0.101 0.000 1.321 46 L HN 0.724 nan 8.230 nan 0.000 0.413 47 T N 1.922 116.556 114.554 0.134 0.000 2.881 47 T HA 0.479 4.830 4.350 0.002 0.000 0.290 47 T C -2.698 172.042 174.700 0.067 0.000 1.000 47 T CA -1.193 60.954 62.100 0.078 0.000 0.978 47 T CB 2.293 71.179 68.868 0.030 0.000 0.997 47 T HN 0.288 nan 8.240 nan 0.000 0.443 48 P HA 0.216 nan 4.420 nan 0.000 0.277 48 P C 1.163 178.505 177.300 0.070 0.000 1.276 48 P CA -0.289 62.846 63.100 0.057 0.000 0.788 48 P CB 0.467 32.194 31.700 0.044 0.000 1.114 49 G N 0.217 109.046 108.800 0.049 0.000 2.450 49 G HA2 -0.247 3.715 3.960 0.002 0.000 0.220 49 G HA3 -0.247 3.715 3.960 0.002 0.000 0.220 49 G C 1.125 176.024 174.900 -0.003 0.000 1.130 49 G CA 0.631 45.752 45.100 0.033 0.000 0.760 49 G HN 0.451 nan 8.290 nan 0.000 0.557 50 E N 0.322 120.516 120.200 -0.010 0.000 2.409 50 E HA -0.001 4.350 4.350 0.002 0.000 0.198 50 E C 2.570 179.170 176.600 0.000 0.000 1.024 50 E CA 0.883 57.265 56.400 -0.030 0.000 0.861 50 E CB -0.346 29.340 29.700 -0.024 0.000 0.788 50 E HN 0.327 nan 8.360 nan 0.000 0.521 51 T N 0.109 114.690 114.554 0.045 0.000 2.929 51 T HA -0.142 4.210 4.350 0.002 0.000 0.271 51 T C 1.890 176.585 174.700 -0.009 0.000 1.085 51 T CA 0.971 63.098 62.100 0.046 0.000 1.125 51 T CB -0.192 68.759 68.868 0.140 0.000 0.874 51 T HN 0.302 nan 8.240 nan 0.000 0.494 52 A N 1.554 124.372 122.820 -0.002 0.000 1.972 52 A HA -0.053 4.268 4.320 0.002 0.000 0.219 52 A C 2.252 179.818 177.584 -0.030 0.000 1.169 52 A CA 1.343 53.373 52.037 -0.011 0.000 0.635 52 A CB -0.630 18.377 19.000 0.011 0.000 0.810 52 A HN 0.517 nan 8.150 nan 0.000 0.446 53 M N -0.733 118.846 119.600 -0.035 0.000 2.200 53 M HA 0.011 4.492 4.480 0.002 0.000 0.265 53 M C 1.969 178.241 176.300 -0.048 0.000 1.066 53 M CA 1.278 56.554 55.300 -0.040 0.000 1.127 53 M CB -0.484 32.091 32.600 -0.042 0.000 1.379 53 M HN 0.343 nan 8.290 nan 0.000 0.420 54 I N 0.501 121.040 120.570 -0.053 0.000 2.202 54 I HA -0.219 3.952 4.170 0.002 0.000 0.242 54 I C 2.812 178.877 176.117 -0.088 0.000 1.091 54 I CA 1.245 62.503 61.300 -0.070 0.000 1.368 54 I CB -0.718 37.233 38.000 -0.082 0.000 1.058 54 I HN 0.254 nan 8.210 nan 0.000 0.410 55 A N 1.188 123.951 122.820 -0.095 0.000 1.933 55 A HA -0.117 4.204 4.320 0.002 0.000 0.218 55 A C 2.451 179.986 177.584 -0.082 0.000 1.175 55 A CA 1.864 53.843 52.037 -0.098 0.000 0.628 55 A CB -1.455 17.491 19.000 -0.090 0.000 0.814 55 A HN 0.469 nan 8.150 nan 0.000 0.444 56 G N -0.020 108.738 108.800 -0.071 0.000 2.476 56 G HA2 -0.356 3.606 3.960 0.002 0.000 0.218 56 G HA3 -0.356 3.606 3.960 0.002 0.000 0.218 56 G C 1.316 176.169 174.900 -0.078 0.000 1.164 56 G CA 1.563 46.620 45.100 -0.072 0.000 0.768 56 G HN 0.575 nan 8.290 nan 0.000 0.560 57 D N 0.377 120.735 120.400 -0.070 0.000 2.092 57 D HA -0.106 4.535 4.640 0.002 0.000 0.193 57 D C 2.640 178.895 176.300 -0.074 0.000 0.994 57 D CA 0.912 54.870 54.000 -0.069 0.000 0.828 57 D CB -0.379 40.385 40.800 -0.060 0.000 0.963 57 D HN 0.298 nan 8.370 nan 0.000 0.450 58 L N 0.158 121.336 121.223 -0.077 0.000 1.990 58 L HA -0.223 4.118 4.340 0.002 0.000 0.213 58 L C 2.713 179.538 176.870 -0.076 0.000 1.072 58 L CA 1.527 56.322 54.840 -0.076 0.000 0.755 58 L CB -0.880 41.128 42.059 -0.085 0.000 0.889 58 L HN 0.111 nan 8.230 nan 0.000 0.432 59 A N 0.080 122.851 122.820 -0.083 0.000 1.908 59 A HA -0.182 4.139 4.320 0.002 0.000 0.218 59 A C 2.268 179.796 177.584 -0.095 0.000 1.181 59 A CA 1.527 53.512 52.037 -0.086 0.000 0.627 59 A CB -0.774 18.172 19.000 -0.091 0.000 0.818 59 A HN 0.380 nan 8.150 nan 0.000 0.445 60 L N -0.998 120.161 121.223 -0.107 0.000 2.079 60 L HA -0.199 4.143 4.340 0.002 0.000 0.210 60 L C 2.412 179.222 176.870 -0.101 0.000 1.081 60 L CA 1.700 56.464 54.840 -0.126 0.000 0.752 60 L CB -0.354 41.623 42.059 -0.136 0.000 0.896 60 L HN 0.379 nan 8.230 nan 0.000 0.433 61 K N -0.576 119.775 120.400 -0.081 0.000 2.365 61 K HA 0.050 4.371 4.320 0.002 0.000 0.197 61 K C 2.005 178.571 176.600 -0.056 0.000 1.042 61 K CA 0.717 56.965 56.287 -0.065 0.000 0.987 61 K CB 0.119 32.585 32.500 -0.057 0.000 0.779 61 K HN 0.239 nan 8.250 nan 0.000 0.484 62 A N 1.106 123.890 122.820 -0.060 0.000 1.984 62 A HA 0.330 4.652 4.320 0.002 0.000 0.214 62 A C 0.897 178.453 177.584 -0.046 0.000 1.173 62 A CA 0.930 52.937 52.037 -0.051 0.000 0.673 62 A CB 0.199 19.167 19.000 -0.053 0.000 0.830 62 A HN 0.241 nan 8.150 nan 0.000 0.453 63 A N -1.148 121.641 122.820 -0.053 0.000 2.557 63 A HA 0.523 4.844 4.320 0.002 0.000 0.292 63 A C -1.706 175.850 177.584 -0.046 0.000 1.139 63 A CA -0.249 51.762 52.037 -0.044 0.000 0.665 63 A CB 0.169 19.143 19.000 -0.042 0.000 1.285 63 A HN -0.050 nan 8.150 nan 0.000 0.433 64 D N 1.129 121.512 120.400 -0.028 0.000 2.551 64 D HA 0.406 5.047 4.640 0.002 0.000 0.223 64 D C 0.040 176.344 176.300 0.005 0.000 1.144 64 D CA 0.455 54.451 54.000 -0.007 0.000 1.025 64 D CB -0.471 40.338 40.800 0.014 0.000 1.085 64 D HN 0.744 nan 8.370 nan 0.000 0.506 65 V N -0.271 119.619 119.914 -0.040 0.000 3.158 65 V HA 0.664 4.786 4.120 0.002 0.000 0.315 65 V C -0.247 175.765 176.094 -0.137 0.000 1.148 65 V CA -0.818 61.433 62.300 -0.082 0.000 1.042 65 V CB 2.254 34.002 31.823 -0.125 0.000 1.101 65 V HN 0.319 nan 8.190 nan 0.000 0.448 66 H N -0.001 118.741 119.070 -0.547 0.000 2.895 66 H HA 0.558 5.116 4.556 0.002 0.000 0.373 66 H C -1.157 173.843 175.328 -0.546 0.000 1.174 66 H CA -0.719 54.970 56.048 -0.598 0.000 1.144 66 H CB 2.586 31.860 29.762 -0.812 0.000 1.793 66 H HN 0.590 nan 8.280 nan 0.000 0.551 67 I N 2.179 122.655 120.570 -0.157 0.000 2.363 67 I HA 0.013 4.184 4.170 0.002 0.000 0.292 67 I C 1.518 177.734 176.117 0.165 0.000 1.075 67 I CA 0.151 61.428 61.300 -0.040 0.000 1.333 67 I CB 1.043 39.029 38.000 -0.023 0.000 1.415 67 I HN 0.804 nan 8.210 nan 0.000 0.502 68 G N 7.487 116.419 108.800 0.220 0.000 2.433 68 G HA2 -0.085 3.876 3.960 0.002 0.000 0.216 68 G HA3 -0.085 3.876 3.960 0.002 0.000 0.216 68 G C 0.296 175.363 174.900 0.279 0.000 1.186 68 G CA 0.748 46.035 45.100 0.311 0.000 0.779 68 G HN 0.657 nan 8.290 nan 0.000 0.543 69 F N -3.039 116.985 119.950 0.124 0.000 2.741 69 F HA 0.708 5.237 4.527 0.002 0.000 0.311 69 F C -1.589 174.251 175.800 0.068 0.000 1.149 69 F CA -1.585 56.467 58.000 0.088 0.000 0.930 69 F CB 1.482 40.529 39.000 0.078 0.000 1.312 69 F HN 0.045 nan 8.300 nan 0.000 0.450 70 L N 2.209 123.632 121.223 0.334 0.000 2.406 70 L HA 0.503 4.844 4.340 0.002 0.000 0.272 70 L C -1.755 175.269 176.870 0.256 0.000 0.980 70 L CA -0.384 54.573 54.840 0.195 0.000 0.831 70 L CB 1.541 43.651 42.059 0.085 0.000 1.253 70 L HN 0.807 nan 8.230 nan 0.000 0.406 71 D N 4.357 124.909 120.400 0.254 0.000 2.464 71 D HA 0.197 4.838 4.640 0.002 0.000 0.243 71 D C 0.867 177.234 176.300 0.111 0.000 1.104 71 D CA -0.480 53.667 54.000 0.246 0.000 0.883 71 D CB 1.132 42.117 40.800 0.308 0.000 1.050 71 D HN 0.648 nan 8.370 nan 0.000 0.524 72 R N 2.200 122.653 120.500 -0.079 0.000 2.323 72 R HA 0.051 4.392 4.340 0.002 0.000 0.198 72 R C 0.356 176.441 176.300 -0.358 0.000 0.988 72 R CA 0.615 56.559 56.100 -0.259 0.000 1.041 72 R CB -0.214 29.854 30.300 -0.387 0.000 0.926 72 R HN 0.216 nan 8.270 nan 0.000 0.476 73 F N 0.892 120.871 119.950 0.047 0.000 2.298 73 F HA 0.083 4.611 4.527 0.002 0.000 0.282 73 F C 2.720 178.543 175.800 0.038 0.000 1.045 73 F CA 0.854 58.875 58.000 0.036 0.000 1.280 73 F CB -0.403 38.612 39.000 0.025 0.000 1.114 73 F HN 0.086 nan 8.300 nan 0.000 0.546 74 S N -0.390 115.464 115.700 0.257 0.000 2.461 74 S HA 0.262 4.733 4.470 0.002 0.000 0.228 74 S C 1.794 176.465 174.600 0.119 0.000 1.005 74 S CA 0.647 58.941 58.200 0.157 0.000 0.942 74 S CB -0.246 63.040 63.200 0.142 0.000 0.776 74 S HN 0.708 nan 8.310 nan 0.000 0.514 75 G N 0.775 109.644 108.800 0.114 0.000 2.131 75 G HA2 -0.000 3.961 3.960 0.002 0.000 0.223 75 G HA3 -0.000 3.961 3.960 0.002 0.000 0.223 75 G C 0.137 175.094 174.900 0.094 0.000 0.990 75 G CA -0.084 45.067 45.100 0.086 0.000 0.671 75 G HN 1.212 nan 8.290 nan 0.000 0.521 76 A N -0.494 122.408 122.820 0.137 0.000 2.340 76 A HA 0.865 5.186 4.320 0.002 0.000 0.268 76 A C -0.193 177.456 177.584 0.108 0.000 1.100 76 A CA 0.245 52.374 52.037 0.153 0.000 0.803 76 A CB 1.286 20.452 19.000 0.276 0.000 1.043 76 A HN 1.670 nan 8.150 nan 0.000 0.488 77 L N 2.585 123.806 121.223 -0.004 0.000 2.516 77 L HA 0.612 4.954 4.340 0.002 0.000 0.267 77 L C -1.442 175.270 176.870 -0.264 0.000 0.957 77 L CA -0.168 54.599 54.840 -0.122 0.000 0.860 77 L CB 2.099 44.116 42.059 -0.070 0.000 1.265 77 L HN 0.407 nan 8.230 nan 0.000 0.403 78 V N 6.302 125.891 119.914 -0.541 0.000 2.409 78 V HA 0.559 4.681 4.120 0.002 0.000 0.291 78 V C 0.170 176.109 176.094 -0.258 0.000 1.020 78 V CA -0.420 61.593 62.300 -0.480 0.000 0.848 78 V CB 1.509 32.828 31.823 -0.840 0.000 0.990 78 V HN 0.758 nan 8.190 nan 0.000 0.430 79 I N 3.340 123.837 120.570 -0.121 0.000 2.982 79 I HA 0.910 5.081 4.170 0.002 0.000 0.312 79 I C -0.817 175.327 176.117 0.046 0.000 1.041 79 I CA -0.909 60.343 61.300 -0.080 0.000 1.053 79 I CB 2.258 40.185 38.000 -0.122 0.000 1.248 79 I HN 0.682 nan 8.210 nan 0.000 0.471 80 Y N 0.815 121.105 120.300 -0.017 0.000 2.655 80 Y HA 0.975 5.527 4.550 0.002 0.000 0.336 80 Y C -0.241 175.661 175.900 0.003 0.000 1.154 80 Y CA -0.393 57.699 58.100 -0.014 0.000 1.055 80 Y CB 1.151 39.603 38.460 -0.014 0.000 1.295 80 Y HN 1.120 nan 8.280 nan 0.000 0.465 81 G N 0.313 109.218 108.800 0.174 0.000 2.339 81 G HA2 0.389 4.351 3.960 0.002 0.000 0.275 81 G HA3 0.389 4.351 3.960 0.002 0.000 0.275 81 G C -1.110 173.817 174.900 0.046 0.000 1.323 81 G CA -0.557 44.588 45.100 0.075 0.000 0.927 81 G HN 1.419 nan 8.290 nan 0.000 0.486 82 S N -0.640 115.069 115.700 0.015 0.000 2.576 82 S HA 0.338 4.809 4.470 0.002 0.000 0.272 82 S C 1.635 176.222 174.600 -0.022 0.000 1.352 82 S CA 0.334 58.533 58.200 -0.001 0.000 1.021 82 S CB 1.440 64.639 63.200 -0.001 0.000 0.887 82 S HN 1.479 nan 8.310 nan 0.000 0.542 83 V N 3.048 122.937 119.914 -0.042 0.000 2.392 83 V HA -0.099 4.022 4.120 0.002 0.000 0.249 83 V C 2.699 178.766 176.094 -0.044 0.000 1.059 83 V CA 2.371 64.633 62.300 -0.063 0.000 1.051 83 V CB -1.800 29.975 31.823 -0.080 0.000 0.658 83 V HN 1.063 nan 8.190 nan 0.000 0.455 84 G N -0.616 108.166 108.800 -0.029 0.000 2.404 84 G HA2 -0.146 3.815 3.960 0.002 0.000 0.215 84 G HA3 -0.146 3.815 3.960 0.002 0.000 0.215 84 G C 1.779 176.663 174.900 -0.027 0.000 1.174 84 G CA 0.962 46.047 45.100 -0.025 0.000 0.780 84 G HN 0.597 nan 8.290 nan 0.000 0.537 85 A N 0.217 123.023 122.820 -0.025 0.000 1.877 85 A HA 0.057 4.379 4.320 0.002 0.000 0.216 85 A C 2.601 180.162 177.584 -0.038 0.000 1.186 85 A CA 1.882 53.902 52.037 -0.028 0.000 0.620 85 A CB -0.767 18.220 19.000 -0.021 0.000 0.822 85 A HN 0.255 nan 8.150 nan 0.000 0.443 86 V N 0.103 119.994 119.914 -0.039 0.000 2.407 86 V HA -0.277 3.844 4.120 0.002 0.000 0.248 86 V C 2.532 178.596 176.094 -0.049 0.000 1.055 86 V CA 2.365 64.638 62.300 -0.045 0.000 1.049 86 V CB -0.696 31.105 31.823 -0.038 0.000 0.662 86 V HN 0.773 nan 8.190 nan 0.000 0.455 87 E N 0.017 120.188 120.200 -0.049 0.000 2.072 87 E HA -0.287 4.064 4.350 0.002 0.000 0.191 87 E C 2.191 178.765 176.600 -0.044 0.000 0.985 87 E CA 1.536 57.906 56.400 -0.051 0.000 0.801 87 E CB 0.025 29.696 29.700 -0.048 0.000 0.750 87 E HN 0.675 nan 8.360 nan 0.000 0.452 88 E N 0.582 120.758 120.200 -0.039 0.000 2.047 88 E HA -0.130 4.221 4.350 0.002 0.000 0.191 88 E C 1.799 178.374 176.600 -0.042 0.000 0.987 88 E CA 1.515 57.893 56.400 -0.037 0.000 0.799 88 E CB -0.375 29.305 29.700 -0.033 0.000 0.752 88 E HN 0.298 nan 8.360 nan 0.000 0.449 89 A N 0.949 123.740 122.820 -0.048 0.000 1.892 89 A HA -0.203 4.119 4.320 0.002 0.000 0.218 89 A C 2.370 179.922 177.584 -0.054 0.000 1.188 89 A CA 1.806 53.809 52.037 -0.056 0.000 0.631 89 A CB -0.988 17.973 19.000 -0.066 0.000 0.822 89 A HN 0.371 nan 8.150 nan 0.000 0.447 90 L N -0.540 120.653 121.223 -0.051 0.000 1.994 90 L HA -0.206 4.136 4.340 0.002 0.000 0.208 90 L C 3.032 179.878 176.870 -0.041 0.000 1.071 90 L CA 1.756 56.569 54.840 -0.045 0.000 0.745 90 L CB -0.623 41.410 42.059 -0.043 0.000 0.892 90 L HN 0.595 nan 8.230 nan 0.000 0.431 91 S N -0.722 114.955 115.700 -0.038 0.000 2.365 91 S HA -0.265 4.207 4.470 0.002 0.000 0.225 91 S C 2.043 176.622 174.600 -0.034 0.000 1.039 91 S CA 1.483 59.664 58.200 -0.032 0.000 1.033 91 S CB -0.185 62.997 63.200 -0.030 0.000 0.887 91 S HN 0.380 nan 8.310 nan 0.000 0.447 92 Q N 0.392 120.169 119.800 -0.039 0.000 2.084 92 Q HA -0.052 4.289 4.340 0.002 0.000 0.202 92 Q C 2.481 178.450 176.000 -0.051 0.000 0.978 92 Q CA 1.971 57.748 55.803 -0.042 0.000 0.844 92 Q CB -1.399 27.313 28.738 -0.044 0.000 0.898 92 Q HN 0.661 nan 8.270 nan 0.000 0.426 93 T N 0.948 115.467 114.554 -0.058 0.000 2.821 93 T HA -0.063 4.289 4.350 0.002 0.000 0.267 93 T C 2.121 176.773 174.700 -0.080 0.000 1.046 93 T CA 1.135 63.191 62.100 -0.074 0.000 1.139 93 T CB -0.152 68.671 68.868 -0.075 0.000 0.871 93 T HN 0.025 nan 8.240 nan 0.000 0.454 94 V N 2.422 122.302 119.914 -0.057 0.000 2.261 94 V HA -0.187 3.935 4.120 0.002 0.000 0.246 94 V C 2.824 178.893 176.094 -0.043 0.000 1.047 94 V CA 2.085 64.359 62.300 -0.045 0.000 1.015 94 V CB -1.065 30.747 31.823 -0.019 0.000 0.642 94 V HN 0.620 nan 8.190 nan 0.000 0.446 95 S N 1.098 116.777 115.700 -0.034 0.000 2.382 95 S HA -0.122 4.349 4.470 0.002 0.000 0.228 95 S C 2.122 176.699 174.600 -0.038 0.000 1.027 95 S CA 1.366 59.550 58.200 -0.026 0.000 0.991 95 S CB -1.125 62.062 63.200 -0.022 0.000 0.823 95 S HN 0.572 nan 8.310 nan 0.000 0.469 96 G N 1.884 110.650 108.800 -0.056 0.000 2.422 96 G HA2 -0.048 3.913 3.960 0.002 0.000 0.218 96 G HA3 -0.048 3.913 3.960 0.002 0.000 0.218 96 G C 1.426 176.267 174.900 -0.098 0.000 1.146 96 G CA 0.880 45.939 45.100 -0.068 0.000 0.769 96 G HN 0.503 nan 8.290 nan 0.000 0.547 97 L N 0.512 121.648 121.223 -0.147 0.000 2.072 97 L HA 0.085 4.426 4.340 0.002 0.000 0.205 97 L C 3.139 179.943 176.870 -0.111 0.000 1.079 97 L CA 0.935 55.613 54.840 -0.270 0.000 0.752 97 L CB -0.543 41.229 42.059 -0.478 0.000 0.906 97 L HN 0.310 nan 8.230 nan 0.000 0.436 98 G N -0.574 108.216 108.800 -0.017 0.000 2.443 98 G HA2 -0.228 3.733 3.960 0.002 0.000 0.219 98 G HA3 -0.228 3.733 3.960 0.002 0.000 0.219 98 G C 1.747 176.672 174.900 0.041 0.000 1.131 98 G CA 0.407 45.544 45.100 0.061 0.000 0.775 98 G HN 0.218 nan 8.290 nan 0.000 0.547 99 R N -0.303 120.201 120.500 0.006 0.000 2.051 99 R HA 0.197 4.538 4.340 0.002 0.000 0.225 99 R C 2.537 178.841 176.300 0.007 0.000 1.155 99 R CA 0.645 56.748 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 0.324 nan 8.270 nan 0.000 0.432 100 L N 0.379 121.596 121.223 -0.010 0.000 2.093 100 L HA -0.110 4.232 4.340 0.002 0.000 0.208 100 L C 1.619 178.504 176.870 0.026 0.000 1.085 100 L CA 1.088 55.924 54.840 -0.006 0.000 0.755 100 L CB -0.007 42.032 42.059 -0.033 0.000 0.904 100 L HN 0.277 nan 8.230 nan 0.000 0.435 101 L N -1.691 119.566 121.223 0.056 0.000 2.966 101 L HA 0.203 4.544 4.340 0.002 0.000 0.262 101 L C 0.318 177.337 176.870 0.249 0.000 1.165 101 L CA -0.192 54.748 54.840 0.167 0.000 0.978 101 L CB 0.220 42.416 42.059 0.228 0.000 1.337 101 L HN 0.161 nan 8.230 nan 0.000 0.563 102 N N 0.459 119.261 118.700 0.170 0.000 2.725 102 N HA -0.283 4.459 4.740 0.002 0.000 0.251 102 N C -0.390 175.232 175.510 0.186 0.000 1.031 102 N CA 0.532 53.663 53.050 0.137 0.000 0.720 102 N CB -1.430 37.101 38.487 0.074 0.000 0.930 102 N HN 0.359 nan 8.380 nan 0.000 0.543 103 Y N -0.122 120.178 120.300 0.000 0.000 2.357 103 Y HA 0.111 4.663 4.550 0.003 0.000 0.340 103 Y C 1.554 177.456 175.900 0.003 0.000 1.260 103 Y CA -0.092 58.009 58.100 0.002 0.000 1.425 103 Y CB 0.694 39.155 38.460 0.001 0.000 1.326 103 Y HN 0.027 nan 8.280 nan 0.000 0.580 104 T N 4.750 119.349 114.554 0.076 0.000 2.814 104 T HA 0.288 4.639 4.350 0.002 0.000 0.297 104 T C -0.374 174.389 174.700 0.106 0.000 0.956 104 T CA -0.366 61.770 62.100 0.060 0.000 1.123 104 T CB -0.096 68.778 68.868 0.010 0.000 0.902 104 T HN 0.242 nan 8.240 nan 0.000 0.528 105 L N 3.114 124.386 121.223 0.081 0.000 2.347 105 L HA 0.779 5.121 4.340 0.002 0.000 0.268 105 L C 0.581 177.482 176.870 0.052 0.000 1.019 105 L CA -0.707 54.178 54.840 0.075 0.000 0.806 105 L CB 1.000 43.093 42.059 0.058 0.000 1.339 105 L HN 0.848 nan 8.230 nan 0.000 0.463 106 C N -3.063 116.264 119.300 0.045 0.000 3.235 106 C HA 0.734 5.195 4.460 0.002 0.000 0.351 106 C C -0.613 174.394 174.990 0.029 0.000 1.520 106 C CA -0.886 58.155 59.018 0.038 0.000 1.474 106 C CB 1.597 29.363 27.740 0.043 0.000 2.019 106 C HN 0.701 nan 8.230 nan 0.000 0.446 107 E N 0.959 121.176 120.200 0.029 0.000 2.313 107 E HA 0.283 4.634 4.350 0.002 0.000 0.272 107 E C -0.497 176.117 176.600 0.023 0.000 1.038 107 E CA -0.180 56.233 56.400 0.022 0.000 0.863 107 E CB 1.341 31.055 29.700 0.023 0.000 1.060 107 E HN 0.812 nan 8.360 nan 0.000 0.402 108 M N 1.964 121.568 119.600 0.007 0.000 2.233 108 M HA 0.130 4.612 4.480 0.002 0.000 0.350 108 M C -0.348 175.943 176.300 -0.016 0.000 1.176 108 M CA 0.191 55.488 55.300 -0.006 0.000 1.150 108 M CB 0.512 33.097 32.600 -0.025 0.000 1.530 108 M HN 0.542 nan 8.290 nan 0.000 0.459 109 T N 2.124 116.652 114.554 -0.042 0.000 2.901 109 T HA 0.772 5.123 4.350 0.002 0.000 0.293 109 T C -1.349 173.108 174.700 -0.406 0.000 1.084 109 T CA -1.149 60.902 62.100 -0.082 0.000 1.008 109 T CB 1.889 70.851 68.868 0.156 0.000 1.170 109 T HN 0.720 nan 8.240 nan 0.000 0.509 110 K N 0.359 120.523 120.400 -0.394 0.000 2.527 110 K HA 0.673 4.994 4.320 0.002 0.000 0.260 110 K C -1.565 174.914 176.600 -0.201 0.000 0.937 110 K CA -0.874 55.146 56.287 -0.446 0.000 0.826 110 K CB 2.180 34.558 32.500 -0.204 0.000 1.359 110 K HN 0.544 nan 8.250 nan 0.000 0.434 111 S N 1.845 117.486 115.700 -0.099 0.000 2.519 111 S HA 0.636 5.107 4.470 0.002 0.000 0.309 111 S C -0.597 174.036 174.600 0.054 0.000 1.100 111 S CA -0.812 57.438 58.200 0.083 0.000 1.059 111 S CB 0.695 64.035 63.200 0.233 0.000 1.008 111 S HN 0.454 nan 8.310 nan 0.000 0.478 112 L N 2.274 123.541 121.223 0.074 0.000 2.371 112 L HA 0.771 5.113 4.340 0.002 0.000 0.262 112 L C -0.189 176.763 176.870 0.137 0.000 1.006 112 L CA -0.875 54.037 54.840 0.121 0.000 0.818 112 L CB 1.425 43.539 42.059 0.092 0.000 1.354 112 L HN 0.556 nan 8.230 nan 0.000 0.415 113 E N 0.000 120.324 120.200 0.207 0.000 2.725 113 E HA 0.000 4.351 4.350 0.002 0.000 0.291 113 E CA 0.000 56.443 56.400 0.072 0.000 0.976 113 E CB 0.000 29.724 29.700 0.039 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440