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_i 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 1.263 121.466 120.200 0.005 0.000 2.272 4 E HA 0.359 4.710 4.350 0.003 0.000 0.269 4 E C -1.375 175.229 176.600 0.007 0.000 0.877 4 E CA -0.659 55.744 56.400 0.006 0.000 0.755 4 E CB 2.221 31.924 29.700 0.006 0.000 1.192 4 E HN 0.213 nan 8.360 nan 0.000 0.422 5 R N 2.793 123.298 120.500 0.008 0.000 2.295 5 R HA 0.477 4.819 4.340 0.003 0.000 0.324 5 R C -0.414 175.892 176.300 0.011 0.000 0.968 5 R CA -0.680 55.426 56.100 0.010 0.000 0.837 5 R CB 0.965 31.271 30.300 0.009 0.000 1.133 5 R HN 0.324 nan 8.270 nan 0.000 0.450 6 I N 4.679 125.258 120.570 0.014 0.000 2.509 6 I HA 0.390 4.561 4.170 0.003 0.000 0.293 6 I C 0.358 176.487 176.117 0.021 0.000 1.020 6 I CA -0.989 60.320 61.300 0.015 0.000 1.088 6 I CB 1.866 39.876 38.000 0.016 0.000 1.267 6 I HN 0.534 nan 8.210 nan 0.000 0.430 7 I N 5.074 125.654 120.570 0.018 0.000 2.396 7 I HA 0.248 4.419 4.170 0.003 0.000 0.292 7 I C -0.029 176.103 176.117 0.026 0.000 0.999 7 I CA -0.394 60.919 61.300 0.022 0.000 1.310 7 I CB 0.748 38.755 38.000 0.010 0.000 1.404 7 I HN 0.461 nan 8.210 nan 0.000 0.496 8 Q N 6.150 125.978 119.800 0.046 0.000 2.337 8 Q HA 0.312 4.654 4.340 0.003 0.000 0.264 8 Q C -1.219 174.818 176.000 0.061 0.000 1.007 8 Q CA -0.561 55.279 55.803 0.061 0.000 0.727 8 Q CB 2.025 30.817 28.738 0.091 0.000 1.256 8 Q HN 0.521 nan 8.270 nan 0.000 0.467 9 E N 3.274 123.464 120.200 -0.017 0.000 2.166 9 E HA 0.134 4.485 4.350 0.003 0.000 0.279 9 E C -0.665 175.884 176.600 -0.084 0.000 1.095 9 E CA -0.195 56.120 56.400 -0.141 0.000 0.888 9 E CB 0.252 29.869 29.700 -0.137 0.000 1.041 9 E HN 0.353 nan 8.360 nan 0.000 0.414 10 F N 1.525 121.474 119.950 -0.002 0.000 2.385 10 F HA 0.566 5.093 4.527 0.001 0.000 0.336 10 F C -0.078 175.720 175.800 -0.004 0.000 1.100 10 F CA -1.193 56.805 58.000 -0.002 0.000 1.116 10 F CB 0.591 39.591 39.000 0.000 0.000 1.166 10 F HN 0.068 nan 8.300 nan 0.000 0.511 11 V N -0.168 119.863 119.914 0.196 0.000 3.087 11 V HA 0.699 4.820 4.120 0.003 0.000 0.306 11 V C -2.766 173.391 176.094 0.105 0.000 1.187 11 V CA -2.090 60.281 62.300 0.117 0.000 0.999 11 V CB 1.072 32.910 31.823 0.025 0.000 1.049 11 V HN 0.758 nan 8.190 nan 0.000 0.431 12 P HA 0.518 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 0.449 63.571 63.100 0.037 0.000 0.776 12 P CB 0.726 32.446 31.700 0.032 0.000 0.881 13 G N 1.565 110.347 108.800 -0.030 0.000 2.580 13 G HA2 0.374 4.335 3.960 0.003 0.000 0.278 13 G HA3 0.374 4.335 3.960 0.003 0.000 0.278 13 G C -0.815 173.984 174.900 -0.169 0.000 1.212 13 G CA -0.710 44.342 45.100 -0.081 0.000 0.939 13 G HN 0.414 nan 8.290 nan 0.000 0.513 14 K N 0.600 120.821 120.400 -0.299 0.000 2.449 14 K HA 0.330 4.652 4.320 0.003 0.000 0.257 14 K C -0.668 175.576 176.600 -0.593 0.000 0.989 14 K CA -0.221 55.646 56.287 -0.700 0.000 0.916 14 K CB 1.532 33.433 32.500 -0.997 0.000 1.136 14 K HN 0.603 nan 8.250 nan 0.000 0.439 15 Q N 1.982 121.611 119.800 -0.285 0.000 2.352 15 Q HA 0.231 4.573 4.340 0.003 0.000 0.270 15 Q C -1.662 174.458 176.000 0.200 0.000 1.006 15 Q CA -0.699 55.115 55.803 0.019 0.000 0.880 15 Q CB 2.038 30.769 28.738 -0.011 0.000 1.392 15 Q HN 0.301 nan 8.270 nan 0.000 0.401 16 V N 3.945 123.992 119.914 0.221 0.000 2.334 16 V HA 0.206 4.327 4.120 0.003 0.000 0.267 16 V C 0.640 176.787 176.094 0.089 0.000 1.040 16 V CA -0.011 62.377 62.300 0.146 0.000 0.866 16 V CB 0.859 32.748 31.823 0.111 0.000 1.019 16 V HN 0.998 nan 8.190 nan 0.000 0.468 17 T N 5.367 119.964 114.554 0.072 0.000 2.976 17 T HA 0.209 4.561 4.350 0.003 0.000 0.257 17 T C 0.229 174.958 174.700 0.049 0.000 1.051 17 T CA 0.902 63.033 62.100 0.052 0.000 1.141 17 T CB -0.052 68.842 68.868 0.044 0.000 0.881 17 T HN 0.548 nan 8.240 nan 0.000 0.461 18 L N -1.810 119.444 121.223 0.052 0.000 2.465 18 L HA 0.925 5.266 4.340 0.003 0.000 0.257 18 L C -1.484 175.423 176.870 0.063 0.000 0.988 18 L CA -1.806 53.069 54.840 0.058 0.000 0.827 18 L CB 1.700 43.791 42.059 0.053 0.000 1.397 18 L HN -0.149 nan 8.230 nan 0.000 0.410 19 A N 0.623 123.488 122.820 0.074 0.000 2.651 19 A HA 0.685 5.007 4.320 0.003 0.000 0.290 19 A C -1.538 176.098 177.584 0.086 0.000 1.185 19 A CA -0.205 51.868 52.037 0.060 0.000 0.746 19 A CB -0.026 18.989 19.000 0.025 0.000 1.213 19 A HN 0.956 nan 8.150 nan 0.000 0.429 20 H N 2.070 121.137 119.070 -0.005 0.000 2.538 20 H HA 0.641 5.198 4.556 0.003 0.000 0.353 20 H C -0.882 174.440 175.328 -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 31.137 29.762 0.004 0.000 1.555 20 H HN 0.582 nan 8.280 nan 0.000 0.518 21 L N 6.904 127.903 121.223 -0.372 0.000 2.309 21 L HA 0.477 4.819 4.340 0.003 0.000 0.282 21 L C -1.223 175.535 176.870 -0.187 0.000 1.036 21 L CA -0.576 54.140 54.840 -0.206 0.000 0.806 21 L CB 0.664 42.614 42.059 -0.182 0.000 1.220 21 L HN 0.790 nan 8.230 nan 0.000 0.429 22 I N 5.439 125.992 120.570 -0.027 0.000 2.521 22 I HA 0.316 4.487 4.170 0.003 0.000 0.277 22 I C 0.175 176.259 176.117 -0.055 0.000 1.054 22 I CA -0.433 60.877 61.300 0.017 0.000 1.117 22 I CB 1.689 39.754 38.000 0.109 0.000 1.217 22 I HN 0.726 nan 8.210 nan 0.000 0.469 23 A N 4.030 126.770 122.820 -0.133 0.000 2.354 23 A HA 0.503 4.825 4.320 0.003 0.000 0.269 23 A C 0.096 177.481 177.584 -0.331 0.000 1.109 23 A CA -0.019 51.797 52.037 -0.369 0.000 0.800 23 A CB -0.260 18.420 19.000 -0.532 0.000 1.045 23 A HN 0.940 nan 8.150 nan 0.000 0.489 24 H N -0.159 118.923 119.070 0.021 0.000 2.765 24 H HA -0.117 4.441 4.556 0.003 0.000 0.332 24 H C -2.240 173.102 175.328 0.023 0.000 1.180 24 H CA 0.279 56.338 56.048 0.018 0.000 1.142 24 H CB -1.519 28.252 29.762 0.014 0.000 1.576 24 H HN 0.600 nan 8.280 nan 0.000 0.420 25 P HA 0.073 nan 4.420 nan 0.000 0.220 25 P C 1.062 178.399 177.300 0.061 0.000 1.152 25 P CA 1.622 64.760 63.100 0.063 0.000 0.812 25 P CB 0.607 32.332 31.700 0.042 0.000 0.792 26 G N 0.156 108.992 108.800 0.060 0.000 2.690 26 G HA2 -0.205 3.757 3.960 0.003 0.000 0.686 26 G HA3 -0.205 3.757 3.960 0.003 0.000 0.686 26 G C 0.481 175.396 174.900 0.026 0.000 1.277 26 G CA -0.059 45.067 45.100 0.044 0.000 0.799 26 G HN 0.211 nan 8.290 nan 0.000 0.613 27 E N -0.142 120.068 120.200 0.018 0.000 2.106 27 E HA -0.145 4.207 4.350 0.003 0.000 0.192 27 E C 2.014 178.618 176.600 0.007 0.000 0.984 27 E CA 1.570 57.974 56.400 0.008 0.000 0.806 27 E CB -0.008 29.695 29.700 0.004 0.000 0.750 27 E HN 0.676 nan 8.360 nan 0.000 0.458 28 E N 0.263 120.470 120.200 0.011 0.000 2.031 28 E HA -0.225 4.126 4.350 0.003 0.000 0.193 28 E C 2.251 178.859 176.600 0.014 0.000 0.994 28 E CA 1.174 57.580 56.400 0.010 0.000 0.800 28 E CB -0.181 29.525 29.700 0.010 0.000 0.752 28 E HN 0.266 nan 8.360 nan 0.000 0.447 29 L N 0.934 122.169 121.223 0.020 0.000 2.046 29 L HA -0.104 4.237 4.340 0.003 0.000 0.208 29 L C 2.320 179.208 176.870 0.029 0.000 1.077 29 L CA 2.246 57.102 54.840 0.027 0.000 0.747 29 L CB -0.804 41.275 42.059 0.033 0.000 0.896 29 L HN 0.260 nan 8.230 nan 0.000 0.432 30 A N -0.750 122.083 122.820 0.021 0.000 1.908 30 A HA -0.291 4.031 4.320 0.003 0.000 0.218 30 A C 2.463 180.054 177.584 0.011 0.000 1.181 30 A CA 2.126 54.171 52.037 0.012 0.000 0.627 30 A CB -0.622 18.373 19.000 -0.008 0.000 0.818 30 A HN 0.495 nan 8.150 nan 0.000 0.445 31 K N -0.567 119.836 120.400 0.006 0.000 2.026 31 K HA -0.163 4.159 4.320 0.003 0.000 0.208 31 K C 2.043 178.648 176.600 0.009 0.000 1.048 31 K CA 1.433 57.721 56.287 0.002 0.000 0.929 31 K CB -0.084 32.416 32.500 -0.001 0.000 0.713 31 K HN 0.192 nan 8.250 nan 0.000 0.439 32 K N 0.743 121.151 120.400 0.014 0.000 2.032 32 K HA -0.146 4.176 4.320 0.003 0.000 0.209 32 K C 2.074 178.690 176.600 0.027 0.000 1.048 32 K CA 1.419 57.715 56.287 0.014 0.000 0.927 32 K CB -0.372 32.138 32.500 0.017 0.000 0.712 32 K HN 0.294 nan 8.250 nan 0.000 0.441 33 I N -0.086 120.519 120.570 0.057 0.000 2.546 33 I HA -0.123 4.049 4.170 0.003 0.000 0.255 33 I C 0.905 177.112 176.117 0.149 0.000 1.163 33 I CA 0.906 62.279 61.300 0.122 0.000 1.457 33 I CB -0.209 37.881 38.000 0.151 0.000 1.092 33 I HN 0.385 nan 8.210 nan 0.000 0.434 34 G N 1.786 110.636 108.800 0.083 0.000 2.255 34 G HA2 -0.156 3.806 3.960 0.003 0.000 0.239 34 G HA3 -0.156 3.806 3.960 0.003 0.000 0.239 34 G C -0.020 174.936 174.900 0.093 0.000 1.083 34 G CA 0.140 45.284 45.100 0.074 0.000 0.826 34 G HN 0.361 nan 8.290 nan 0.000 0.493 35 V N -3.765 116.164 119.914 0.024 0.000 3.102 35 V HA 0.970 5.092 4.120 0.003 0.000 0.312 35 V C -2.232 173.750 176.094 -0.187 0.000 1.135 35 V CA -2.822 59.418 62.300 -0.101 0.000 1.022 35 V CB 1.760 33.533 31.823 -0.084 0.000 1.056 35 V HN 0.078 nan 8.190 nan 0.000 0.436 36 P HA 0.286 nan 4.420 nan 0.000 0.269 36 P C -0.892 176.300 177.300 -0.181 0.000 1.215 36 P CA 0.214 63.143 63.100 -0.285 0.000 0.780 36 P CB 0.342 31.783 31.700 -0.432 0.000 0.898 37 D N 1.048 121.386 120.400 -0.103 0.000 2.383 37 D HA 0.418 5.060 4.640 0.003 0.000 0.248 37 D C 0.385 176.661 176.300 -0.040 0.000 1.170 37 D CA 0.605 54.573 54.000 -0.054 0.000 0.977 37 D CB 0.247 41.030 40.800 -0.029 0.000 1.120 37 D HN 0.467 nan 8.370 nan 0.000 0.481 38 A N -0.322 122.494 122.820 -0.006 0.000 2.887 38 A HA -0.075 4.247 4.320 0.003 0.000 0.257 38 A C 0.206 177.798 177.584 0.014 0.000 1.372 38 A CA 1.092 53.139 52.037 0.015 0.000 0.879 38 A CB -2.462 16.544 19.000 0.010 0.000 1.082 38 A HN 1.103 nan 8.150 nan 0.000 0.703 39 V N -4.382 115.533 119.914 0.002 0.000 2.962 39 V HA 0.990 5.112 4.120 0.003 0.000 0.313 39 V C 0.485 176.583 176.094 0.006 0.000 1.099 39 V CA -0.617 61.698 62.300 0.026 0.000 0.971 39 V CB 1.420 33.291 31.823 0.079 0.000 1.028 39 V HN 1.956 nan 8.190 nan 0.000 0.430 40 A N 3.595 126.410 122.820 -0.009 0.000 2.327 40 A HA 0.801 5.123 4.320 0.003 0.000 0.255 40 A C -0.203 177.397 177.584 0.028 0.000 1.099 40 A CA -0.345 51.665 52.037 -0.044 0.000 0.801 40 A CB 0.181 19.133 19.000 -0.081 0.000 1.062 40 A HN 0.986 nan 8.150 nan 0.000 0.496 41 I N -0.324 120.253 120.570 0.011 0.000 2.619 41 I HA 0.488 4.659 4.170 0.003 0.000 0.292 41 I C 0.322 176.451 176.117 0.020 0.000 1.100 41 I CA -0.441 60.885 61.300 0.043 0.000 1.043 41 I CB 2.436 40.466 38.000 0.050 0.000 1.239 41 I HN 0.757 nan 8.210 nan 0.000 0.420 42 G N 6.794 115.598 108.800 0.008 0.000 2.416 42 G HA2 0.771 4.733 3.960 0.003 0.000 0.324 42 G HA3 0.771 4.733 3.960 0.003 0.000 0.324 42 G C -1.036 173.857 174.900 -0.012 0.000 1.194 42 G CA -0.357 44.739 45.100 -0.007 0.000 0.922 42 G HN 0.439 nan 8.290 nan 0.000 0.467 43 I N 2.029 122.616 120.570 0.028 0.000 2.466 43 I HA 0.431 4.602 4.170 0.003 0.000 0.289 43 I C -0.246 175.892 176.117 0.034 0.000 1.026 43 I CA -0.460 60.855 61.300 0.025 0.000 1.078 43 I CB 2.139 40.179 38.000 0.065 0.000 1.249 43 I HN 0.184 nan 8.210 nan 0.000 0.429 44 M N 5.042 124.647 119.600 0.009 0.000 2.393 44 M HA 0.402 4.883 4.480 0.003 0.000 0.299 44 M C -0.444 175.878 176.300 0.037 0.000 1.103 44 M CA -0.667 54.646 55.300 0.022 0.000 0.910 44 M CB 2.605 35.206 32.600 0.002 0.000 1.659 44 M HN 0.565 nan 8.290 nan 0.000 0.445 45 T N 2.129 116.713 114.554 0.049 0.000 2.824 45 T HA 0.845 5.197 4.350 0.003 0.000 0.280 45 T C -0.862 173.880 174.700 0.070 0.000 0.995 45 T CA -0.638 61.498 62.100 0.060 0.000 1.009 45 T CB 0.821 69.723 68.868 0.057 0.000 0.955 45 T HN 0.624 nan 8.240 nan 0.000 0.452 46 L N 2.547 123.818 121.223 0.080 0.000 2.401 46 L HA 0.694 5.036 4.340 0.003 0.000 0.266 46 L C -0.268 176.669 176.870 0.113 0.000 0.991 46 L CA -0.924 53.984 54.840 0.113 0.000 0.818 46 L CB 2.864 44.983 42.059 0.101 0.000 1.321 46 L HN 0.731 nan 8.230 nan 0.000 0.413 47 T N 1.923 116.558 114.554 0.135 0.000 2.881 47 T HA 0.477 4.829 4.350 0.003 0.000 0.290 47 T C -2.705 172.034 174.700 0.066 0.000 1.000 47 T CA -1.185 60.962 62.100 0.078 0.000 0.978 47 T CB 2.301 71.186 68.868 0.029 0.000 0.997 47 T HN 0.285 nan 8.240 nan 0.000 0.443 48 P HA 0.218 nan 4.420 nan 0.000 0.277 48 P C 1.167 178.509 177.300 0.070 0.000 1.276 48 P CA -0.291 62.843 63.100 0.057 0.000 0.788 48 P CB 0.473 32.200 31.700 0.045 0.000 1.114 49 G N 0.252 109.081 108.800 0.049 0.000 2.450 49 G HA2 -0.251 3.711 3.960 0.003 0.000 0.220 49 G HA3 -0.251 3.711 3.960 0.003 0.000 0.220 49 G C 1.128 176.027 174.900 -0.002 0.000 1.130 49 G CA 0.654 45.775 45.100 0.034 0.000 0.760 49 G HN 0.453 nan 8.290 nan 0.000 0.557 50 E N 0.308 120.502 120.200 -0.010 0.000 2.409 50 E HA 0.004 4.355 4.350 0.003 0.000 0.198 50 E C 2.576 179.176 176.600 -0.001 0.000 1.024 50 E CA 0.864 57.245 56.400 -0.032 0.000 0.861 50 E CB -0.340 29.345 29.700 -0.025 0.000 0.788 50 E HN 0.331 nan 8.360 nan 0.000 0.521 51 T N 0.104 114.685 114.554 0.044 0.000 2.929 51 T HA -0.145 4.207 4.350 0.003 0.000 0.271 51 T C 1.896 176.591 174.700 -0.009 0.000 1.085 51 T CA 0.979 63.106 62.100 0.045 0.000 1.125 51 T CB -0.196 68.756 68.868 0.139 0.000 0.874 51 T HN 0.302 nan 8.240 nan 0.000 0.494 52 A N 1.560 124.379 122.820 -0.002 0.000 1.972 52 A HA -0.059 4.263 4.320 0.003 0.000 0.219 52 A C 2.255 179.821 177.584 -0.030 0.000 1.169 52 A CA 1.362 53.392 52.037 -0.011 0.000 0.635 52 A CB -0.641 18.366 19.000 0.012 0.000 0.810 52 A HN 0.518 nan 8.150 nan 0.000 0.446 53 M N -0.761 118.818 119.600 -0.036 0.000 2.200 53 M HA 0.009 4.490 4.480 0.003 0.000 0.265 53 M C 1.968 178.239 176.300 -0.048 0.000 1.066 53 M CA 1.282 56.557 55.300 -0.041 0.000 1.127 53 M CB -0.480 32.095 32.600 -0.043 0.000 1.379 53 M HN 0.346 nan 8.290 nan 0.000 0.420 54 I N 0.477 121.015 120.570 -0.053 0.000 2.202 54 I HA -0.214 3.958 4.170 0.003 0.000 0.242 54 I C 2.810 178.874 176.117 -0.088 0.000 1.091 54 I CA 1.225 62.483 61.300 -0.070 0.000 1.368 54 I CB -0.701 37.249 38.000 -0.083 0.000 1.058 54 I HN 0.250 nan 8.210 nan 0.000 0.410 55 A N 1.168 123.932 122.820 -0.094 0.000 1.933 55 A HA -0.118 4.204 4.320 0.003 0.000 0.218 55 A C 2.446 179.981 177.584 -0.082 0.000 1.175 55 A CA 1.869 53.848 52.037 -0.097 0.000 0.628 55 A CB -1.451 17.496 19.000 -0.088 0.000 0.814 55 A HN 0.470 nan 8.150 nan 0.000 0.444 56 G N -0.023 108.735 108.800 -0.070 0.000 2.446 56 G HA2 -0.350 3.611 3.960 0.003 0.000 0.217 56 G HA3 -0.350 3.611 3.960 0.003 0.000 0.217 56 G C 1.314 176.167 174.900 -0.078 0.000 1.168 56 G CA 1.543 46.600 45.100 -0.071 0.000 0.771 56 G HN 0.571 nan 8.290 nan 0.000 0.551 57 D N 0.393 120.751 120.400 -0.070 0.000 2.092 57 D HA -0.113 4.529 4.640 0.003 0.000 0.193 57 D C 2.633 178.889 176.300 -0.074 0.000 0.994 57 D CA 0.946 54.905 54.000 -0.069 0.000 0.828 57 D CB -0.376 40.388 40.800 -0.060 0.000 0.963 57 D HN 0.302 nan 8.370 nan 0.000 0.450 58 L N 0.124 121.301 121.223 -0.076 0.000 1.990 58 L HA -0.207 4.135 4.340 0.003 0.000 0.213 58 L C 2.718 179.542 176.870 -0.076 0.000 1.072 58 L CA 1.480 56.274 54.840 -0.076 0.000 0.755 58 L CB -0.860 41.148 42.059 -0.085 0.000 0.889 58 L HN 0.107 nan 8.230 nan 0.000 0.432 59 A N 0.135 122.906 122.820 -0.082 0.000 1.908 59 A HA -0.184 4.138 4.320 0.003 0.000 0.218 59 A C 2.272 179.799 177.584 -0.094 0.000 1.181 59 A CA 1.518 53.504 52.037 -0.085 0.000 0.627 59 A CB -0.790 18.156 19.000 -0.090 0.000 0.818 59 A HN 0.374 nan 8.150 nan 0.000 0.445 60 L N -0.962 120.197 121.223 -0.106 0.000 2.079 60 L HA -0.214 4.127 4.340 0.003 0.000 0.210 60 L C 2.412 179.222 176.870 -0.099 0.000 1.081 60 L CA 1.781 56.546 54.840 -0.125 0.000 0.752 60 L CB -0.371 41.608 42.059 -0.135 0.000 0.896 60 L HN 0.382 nan 8.230 nan 0.000 0.433 61 K N -0.619 119.733 120.400 -0.080 0.000 2.418 61 K HA 0.053 4.374 4.320 0.003 0.000 0.195 61 K C 1.987 178.554 176.600 -0.056 0.000 1.035 61 K CA 0.701 56.949 56.287 -0.064 0.000 1.003 61 K CB 0.122 32.588 32.500 -0.057 0.000 0.793 61 K HN 0.243 nan 8.250 nan 0.000 0.494 62 A N 1.085 123.869 122.820 -0.059 0.000 1.984 62 A HA 0.343 4.664 4.320 0.003 0.000 0.214 62 A C 0.888 178.444 177.584 -0.046 0.000 1.173 62 A CA 0.906 52.913 52.037 -0.051 0.000 0.673 62 A CB 0.214 19.182 19.000 -0.053 0.000 0.830 62 A HN 0.239 nan 8.150 nan 0.000 0.453 63 A N -1.135 121.654 122.820 -0.052 0.000 2.557 63 A HA 0.522 4.844 4.320 0.003 0.000 0.292 63 A C -1.715 175.842 177.584 -0.046 0.000 1.139 63 A CA -0.228 51.783 52.037 -0.043 0.000 0.665 63 A CB 0.132 19.107 19.000 -0.041 0.000 1.285 63 A HN -0.053 nan 8.150 nan 0.000 0.433 64 D N 1.110 121.494 120.400 -0.027 0.000 2.551 64 D HA 0.408 5.050 4.640 0.003 0.000 0.223 64 D C 0.036 176.339 176.300 0.004 0.000 1.144 64 D CA 0.433 54.430 54.000 -0.006 0.000 1.025 64 D CB -0.458 40.350 40.800 0.013 0.000 1.085 64 D HN 0.749 nan 8.370 nan 0.000 0.506 65 V N -0.341 119.550 119.914 -0.039 0.000 3.158 65 V HA 0.664 4.786 4.120 0.003 0.000 0.315 65 V C -0.240 175.773 176.094 -0.134 0.000 1.148 65 V CA -0.807 61.443 62.300 -0.083 0.000 1.042 65 V CB 2.232 33.980 31.823 -0.126 0.000 1.101 65 V HN 0.315 nan 8.190 nan 0.000 0.448 66 H N 0.051 118.785 119.070 -0.560 0.000 2.895 66 H HA 0.555 5.113 4.556 0.003 0.000 0.373 66 H C -1.144 173.856 175.328 -0.546 0.000 1.174 66 H CA -0.725 54.959 56.048 -0.605 0.000 1.144 66 H CB 2.581 31.851 29.762 -0.819 0.000 1.793 66 H HN 0.591 nan 8.280 nan 0.000 0.551 67 I N 2.200 122.679 120.570 -0.151 0.000 2.363 67 I HA 0.008 4.180 4.170 0.003 0.000 0.292 67 I C 1.515 177.736 176.117 0.174 0.000 1.075 67 I CA 0.166 61.446 61.300 -0.034 0.000 1.333 67 I CB 1.039 39.027 38.000 -0.019 0.000 1.415 67 I HN 0.805 nan 8.210 nan 0.000 0.502 68 G N 7.483 116.418 108.800 0.226 0.000 2.414 68 G HA2 -0.081 3.881 3.960 0.003 0.000 0.215 68 G HA3 -0.081 3.881 3.960 0.003 0.000 0.215 68 G C 0.295 175.363 174.900 0.279 0.000 1.188 68 G CA 0.734 46.021 45.100 0.312 0.000 0.783 68 G HN 0.656 nan 8.290 nan 0.000 0.537 69 F N -3.020 117.005 119.950 0.125 0.000 2.741 69 F HA 0.717 5.245 4.527 0.002 0.000 0.311 69 F C -1.585 174.256 175.800 0.069 0.000 1.149 69 F CA -1.600 56.453 58.000 0.089 0.000 0.930 69 F CB 1.516 40.563 39.000 0.079 0.000 1.312 69 F HN 0.044 nan 8.300 nan 0.000 0.450 70 L N 2.157 123.581 121.223 0.336 0.000 2.406 70 L HA 0.499 4.840 4.340 0.003 0.000 0.272 70 L C -1.799 175.226 176.870 0.258 0.000 0.980 70 L CA -0.379 54.578 54.840 0.195 0.000 0.831 70 L CB 1.563 43.674 42.059 0.086 0.000 1.253 70 L HN 0.812 nan 8.230 nan 0.000 0.406 71 D N 4.381 124.935 120.400 0.256 0.000 2.464 71 D HA 0.202 4.843 4.640 0.003 0.000 0.243 71 D C 0.838 177.211 176.300 0.121 0.000 1.104 71 D CA -0.480 53.671 54.000 0.253 0.000 0.883 71 D CB 1.150 42.138 40.800 0.312 0.000 1.050 71 D HN 0.653 nan 8.370 nan 0.000 0.524 72 R N 2.224 122.682 120.500 -0.070 0.000 2.323 72 R HA 0.060 4.402 4.340 0.003 0.000 0.198 72 R C 0.328 176.413 176.300 -0.359 0.000 0.988 72 R CA 0.572 56.515 56.100 -0.262 0.000 1.041 72 R CB -0.206 29.851 30.300 -0.404 0.000 0.926 72 R HN 0.217 nan 8.270 nan 0.000 0.476 73 F N 0.843 120.822 119.950 0.048 0.000 2.298 73 F HA 0.089 4.617 4.527 0.002 0.000 0.282 73 F C 2.700 178.524 175.800 0.039 0.000 1.045 73 F CA 0.804 58.826 58.000 0.037 0.000 1.280 73 F CB -0.392 38.623 39.000 0.026 0.000 1.114 73 F HN 0.080 nan 8.300 nan 0.000 0.546 74 S N -0.343 115.514 115.700 0.261 0.000 2.461 74 S HA 0.252 4.724 4.470 0.003 0.000 0.228 74 S C 1.794 176.467 174.600 0.121 0.000 1.005 74 S CA 0.650 58.945 58.200 0.159 0.000 0.942 74 S CB -0.287 62.998 63.200 0.143 0.000 0.776 74 S HN 0.714 nan 8.310 nan 0.000 0.514 75 G N 0.781 109.651 108.800 0.117 0.000 2.132 75 G HA2 -0.006 3.955 3.960 0.003 0.000 0.234 75 G HA3 -0.006 3.955 3.960 0.003 0.000 0.234 75 G C 0.134 175.091 174.900 0.096 0.000 0.989 75 G CA -0.072 45.081 45.100 0.087 0.000 0.676 75 G HN 1.221 nan 8.290 nan 0.000 0.522 76 A N -0.525 122.378 122.820 0.138 0.000 2.340 76 A HA 0.870 5.192 4.320 0.003 0.000 0.268 76 A C -0.200 177.448 177.584 0.106 0.000 1.100 76 A CA 0.182 52.310 52.037 0.152 0.000 0.803 76 A CB 1.314 20.476 19.000 0.270 0.000 1.043 76 A HN 1.662 nan 8.150 nan 0.000 0.488 77 L N 2.595 123.815 121.223 -0.005 0.000 2.476 77 L HA 0.624 4.966 4.340 0.003 0.000 0.269 77 L C -1.429 175.284 176.870 -0.262 0.000 0.965 77 L CA -0.180 54.588 54.840 -0.120 0.000 0.845 77 L CB 2.103 44.121 42.059 -0.068 0.000 1.259 77 L HN 0.410 nan 8.230 nan 0.000 0.403 78 V N 6.266 125.860 119.914 -0.534 0.000 2.409 78 V HA 0.568 4.690 4.120 0.003 0.000 0.291 78 V C 0.135 176.076 176.094 -0.256 0.000 1.020 78 V CA -0.426 61.588 62.300 -0.477 0.000 0.848 78 V CB 1.552 32.876 31.823 -0.832 0.000 0.990 78 V HN 0.760 nan 8.190 nan 0.000 0.430 79 I N 3.262 123.760 120.570 -0.119 0.000 2.982 79 I HA 0.907 5.078 4.170 0.003 0.000 0.312 79 I C -0.834 175.312 176.117 0.047 0.000 1.041 79 I CA -0.923 60.331 61.300 -0.077 0.000 1.053 79 I CB 2.268 40.195 38.000 -0.122 0.000 1.248 79 I HN 0.688 nan 8.210 nan 0.000 0.471 80 Y N 0.882 121.173 120.300 -0.016 0.000 2.655 80 Y HA 0.983 5.535 4.550 0.002 0.000 0.336 80 Y C -0.208 175.693 175.900 0.002 0.000 1.154 80 Y CA -0.409 57.682 58.100 -0.015 0.000 1.055 80 Y CB 1.177 39.629 38.460 -0.014 0.000 1.295 80 Y HN 1.114 nan 8.280 nan 0.000 0.465 81 G N 0.289 109.189 108.800 0.166 0.000 2.339 81 G HA2 0.384 4.346 3.960 0.003 0.000 0.275 81 G HA3 0.384 4.346 3.960 0.003 0.000 0.275 81 G C -1.127 173.799 174.900 0.043 0.000 1.323 81 G CA -0.561 44.580 45.100 0.068 0.000 0.927 81 G HN 1.407 nan 8.290 nan 0.000 0.486 82 S N -0.602 115.106 115.700 0.013 0.000 2.576 82 S HA 0.343 4.815 4.470 0.003 0.000 0.272 82 S C 1.660 176.246 174.600 -0.024 0.000 1.352 82 S CA 0.331 58.529 58.200 -0.003 0.000 1.021 82 S CB 1.436 64.635 63.200 -0.003 0.000 0.887 82 S HN 1.489 nan 8.310 nan 0.000 0.542 83 V N 3.087 122.975 119.914 -0.043 0.000 2.332 83 V HA -0.122 4.000 4.120 0.003 0.000 0.248 83 V C 2.717 178.784 176.094 -0.045 0.000 1.055 83 V CA 2.414 64.676 62.300 -0.064 0.000 1.038 83 V CB -1.818 29.957 31.823 -0.080 0.000 0.651 83 V HN 1.065 nan 8.190 nan 0.000 0.450 84 G N -0.708 108.074 108.800 -0.030 0.000 2.402 84 G HA2 -0.140 3.821 3.960 0.003 0.000 0.216 84 G HA3 -0.140 3.821 3.960 0.003 0.000 0.216 84 G C 1.768 176.652 174.900 -0.028 0.000 1.162 84 G CA 0.962 46.047 45.100 -0.025 0.000 0.777 84 G HN 0.606 nan 8.290 nan 0.000 0.539 85 A N 0.191 122.995 122.820 -0.025 0.000 1.877 85 A HA 0.083 4.404 4.320 0.003 0.000 0.216 85 A C 2.588 180.149 177.584 -0.039 0.000 1.186 85 A CA 1.807 53.826 52.037 -0.029 0.000 0.620 85 A CB -0.701 18.285 19.000 -0.023 0.000 0.822 85 A HN 0.245 nan 8.150 nan 0.000 0.443 86 V N 0.088 119.978 119.914 -0.040 0.000 2.407 86 V HA -0.258 3.863 4.120 0.003 0.000 0.248 86 V C 2.512 178.577 176.094 -0.049 0.000 1.055 86 V CA 2.296 64.568 62.300 -0.046 0.000 1.049 86 V CB -0.659 31.141 31.823 -0.038 0.000 0.662 86 V HN 0.769 nan 8.190 nan 0.000 0.455 87 E N 0.085 120.256 120.200 -0.049 0.000 2.072 87 E HA -0.287 4.065 4.350 0.003 0.000 0.191 87 E C 2.188 178.762 176.600 -0.043 0.000 0.985 87 E CA 1.537 57.907 56.400 -0.050 0.000 0.801 87 E CB 0.037 29.708 29.700 -0.048 0.000 0.750 87 E HN 0.674 nan 8.360 nan 0.000 0.452 88 E N 0.586 120.763 120.200 -0.039 0.000 2.047 88 E HA -0.128 4.224 4.350 0.003 0.000 0.191 88 E C 1.803 178.378 176.600 -0.042 0.000 0.987 88 E CA 1.511 57.889 56.400 -0.036 0.000 0.799 88 E CB -0.375 29.305 29.700 -0.033 0.000 0.752 88 E HN 0.295 nan 8.360 nan 0.000 0.449 89 A N 0.936 123.727 122.820 -0.047 0.000 1.892 89 A HA -0.200 4.122 4.320 0.003 0.000 0.218 89 A C 2.364 179.915 177.584 -0.054 0.000 1.188 89 A CA 1.785 53.789 52.037 -0.055 0.000 0.631 89 A CB -0.956 18.005 19.000 -0.065 0.000 0.822 89 A HN 0.371 nan 8.150 nan 0.000 0.447 90 L N -0.581 120.612 121.223 -0.050 0.000 1.994 90 L HA -0.197 4.145 4.340 0.003 0.000 0.208 90 L C 3.036 179.882 176.870 -0.040 0.000 1.071 90 L CA 1.735 56.548 54.840 -0.044 0.000 0.745 90 L CB -0.627 41.407 42.059 -0.042 0.000 0.892 90 L HN 0.593 nan 8.230 nan 0.000 0.431 91 S N -0.708 114.969 115.700 -0.038 0.000 2.359 91 S HA -0.267 4.204 4.470 0.003 0.000 0.223 91 S C 2.043 176.622 174.600 -0.034 0.000 1.039 91 S CA 1.489 59.670 58.200 -0.032 0.000 1.042 91 S CB -0.196 62.987 63.200 -0.030 0.000 0.915 91 S HN 0.376 nan 8.310 nan 0.000 0.439 92 Q N 0.427 120.204 119.800 -0.038 0.000 2.084 92 Q HA -0.061 4.281 4.340 0.003 0.000 0.202 92 Q C 2.501 178.471 176.000 -0.050 0.000 0.978 92 Q CA 2.027 57.805 55.803 -0.041 0.000 0.844 92 Q CB -1.437 27.276 28.738 -0.043 0.000 0.898 92 Q HN 0.670 nan 8.270 nan 0.000 0.426 93 T N 1.016 115.536 114.554 -0.057 0.000 2.821 93 T HA -0.070 4.282 4.350 0.003 0.000 0.267 93 T C 2.130 176.783 174.700 -0.078 0.000 1.046 93 T CA 1.208 63.265 62.100 -0.073 0.000 1.139 93 T CB -0.193 68.631 68.868 -0.074 0.000 0.871 93 T HN 0.029 nan 8.240 nan 0.000 0.454 94 V N 2.427 122.308 119.914 -0.055 0.000 2.261 94 V HA -0.191 3.930 4.120 0.003 0.000 0.246 94 V C 2.827 178.896 176.094 -0.042 0.000 1.047 94 V CA 2.092 64.366 62.300 -0.044 0.000 1.015 94 V CB -1.075 30.737 31.823 -0.018 0.000 0.642 94 V HN 0.624 nan 8.190 nan 0.000 0.446 95 S N 1.090 116.770 115.700 -0.034 0.000 2.382 95 S HA -0.118 4.354 4.470 0.003 0.000 0.228 95 S C 2.132 176.709 174.600 -0.038 0.000 1.027 95 S CA 1.342 59.527 58.200 -0.026 0.000 0.991 95 S CB -1.132 62.055 63.200 -0.022 0.000 0.823 95 S HN 0.570 nan 8.310 nan 0.000 0.469 96 G N 1.931 110.697 108.800 -0.056 0.000 2.442 96 G HA2 -0.062 3.900 3.960 0.003 0.000 0.219 96 G HA3 -0.062 3.900 3.960 0.003 0.000 0.219 96 G C 1.426 176.268 174.900 -0.097 0.000 1.141 96 G CA 0.912 45.971 45.100 -0.068 0.000 0.763 96 G HN 0.503 nan 8.290 nan 0.000 0.554 97 L N 0.505 121.641 121.223 -0.146 0.000 2.072 97 L HA 0.085 4.427 4.340 0.003 0.000 0.205 97 L C 3.143 179.945 176.870 -0.113 0.000 1.079 97 L CA 0.934 55.612 54.840 -0.270 0.000 0.752 97 L CB -0.552 41.224 42.059 -0.472 0.000 0.906 97 L HN 0.310 nan 8.230 nan 0.000 0.436 98 G N -0.562 108.228 108.800 -0.017 0.000 2.422 98 G HA2 -0.228 3.733 3.960 0.003 0.000 0.218 98 G HA3 -0.228 3.733 3.960 0.003 0.000 0.218 98 G C 1.744 176.669 174.900 0.041 0.000 1.140 98 G CA 0.414 45.551 45.100 0.061 0.000 0.775 98 G HN 0.217 nan 8.290 nan 0.000 0.545 99 R N -0.278 120.226 120.500 0.006 0.000 2.051 99 R HA 0.190 4.531 4.340 0.003 0.000 0.225 99 R C 2.554 178.858 176.300 0.006 0.000 1.155 99 R CA 0.668 56.770 56.100 0.003 0.000 0.945 99 R CB -0.380 29.913 30.300 -0.011 0.000 0.840 99 R HN 0.321 nan 8.270 nan 0.000 0.432 100 L N 0.404 121.620 121.223 -0.012 0.000 2.083 100 L HA -0.128 4.214 4.340 0.003 0.000 0.209 100 L C 1.657 178.541 176.870 0.024 0.000 1.083 100 L CA 1.138 55.973 54.840 -0.008 0.000 0.752 100 L CB -0.040 41.998 42.059 -0.034 0.000 0.899 100 L HN 0.285 nan 8.230 nan 0.000 0.433 101 L N -1.718 119.537 121.223 0.053 0.000 2.966 101 L HA 0.200 4.542 4.340 0.003 0.000 0.262 101 L C 0.323 177.338 176.870 0.241 0.000 1.165 101 L CA -0.184 54.752 54.840 0.160 0.000 0.978 101 L CB 0.230 42.417 42.059 0.213 0.000 1.337 101 L HN 0.166 nan 8.230 nan 0.000 0.563 102 N N 0.411 119.211 118.700 0.167 0.000 2.725 102 N HA -0.282 4.460 4.740 0.003 0.000 0.251 102 N C -0.394 175.229 175.510 0.187 0.000 1.031 102 N CA 0.524 53.656 53.050 0.136 0.000 0.720 102 N CB -1.449 37.083 38.487 0.075 0.000 0.930 102 N HN 0.360 nan 8.380 nan 0.000 0.543 103 Y N -0.116 120.184 120.300 0.000 0.000 2.357 103 Y HA 0.115 4.668 4.550 0.004 0.000 0.340 103 Y C 1.550 177.452 175.900 0.003 0.000 1.260 103 Y CA -0.111 57.990 58.100 0.002 0.000 1.425 103 Y CB 0.695 39.156 38.460 0.001 0.000 1.326 103 Y HN 0.028 nan 8.280 nan 0.000 0.580 104 T N 4.708 119.307 114.554 0.076 0.000 2.814 104 T HA 0.284 4.635 4.350 0.003 0.000 0.297 104 T C -0.367 174.396 174.700 0.105 0.000 0.956 104 T CA -0.365 61.771 62.100 0.059 0.000 1.123 104 T CB -0.094 68.779 68.868 0.009 0.000 0.902 104 T HN 0.241 nan 8.240 nan 0.000 0.528 105 L N 3.105 124.377 121.223 0.081 0.000 2.347 105 L HA 0.780 5.122 4.340 0.003 0.000 0.268 105 L C 0.575 177.476 176.870 0.052 0.000 1.019 105 L CA -0.698 54.187 54.840 0.075 0.000 0.806 105 L CB 0.982 43.076 42.059 0.058 0.000 1.339 105 L HN 0.848 nan 8.230 nan 0.000 0.463 106 C N -3.104 116.223 119.300 0.045 0.000 3.235 106 C HA 0.733 5.194 4.460 0.003 0.000 0.351 106 C C -0.634 174.374 174.990 0.030 0.000 1.520 106 C CA -0.893 58.147 59.018 0.038 0.000 1.474 106 C CB 1.592 29.358 27.740 0.044 0.000 2.019 106 C HN 0.697 nan 8.230 nan 0.000 0.446 107 E N 0.954 121.172 120.200 0.029 0.000 2.313 107 E HA 0.282 4.634 4.350 0.003 0.000 0.272 107 E C -0.495 176.120 176.600 0.024 0.000 1.038 107 E CA -0.185 56.229 56.400 0.023 0.000 0.863 107 E CB 1.349 31.063 29.700 0.023 0.000 1.060 107 E HN 0.809 nan 8.360 nan 0.000 0.402 108 M N 2.000 121.605 119.600 0.008 0.000 2.233 108 M HA 0.123 4.605 4.480 0.003 0.000 0.350 108 M C -0.352 175.938 176.300 -0.016 0.000 1.176 108 M CA 0.223 55.520 55.300 -0.005 0.000 1.150 108 M CB 0.483 33.068 32.600 -0.024 0.000 1.530 108 M HN 0.543 nan 8.290 nan 0.000 0.459 109 T N 2.150 116.679 114.554 -0.042 0.000 2.901 109 T HA 0.776 5.127 4.350 0.003 0.000 0.293 109 T C -1.359 173.101 174.700 -0.399 0.000 1.084 109 T CA -1.153 60.897 62.100 -0.084 0.000 1.008 109 T CB 1.904 70.859 68.868 0.144 0.000 1.170 109 T HN 0.718 nan 8.240 nan 0.000 0.509 110 K N 0.300 120.462 120.400 -0.397 0.000 2.527 110 K HA 0.667 4.989 4.320 0.003 0.000 0.260 110 K C -1.592 174.882 176.600 -0.209 0.000 0.937 110 K CA -0.865 55.154 56.287 -0.447 0.000 0.826 110 K CB 2.157 34.535 32.500 -0.204 0.000 1.359 110 K HN 0.545 nan 8.250 nan 0.000 0.434 111 S N 1.877 117.510 115.700 -0.111 0.000 2.519 111 S HA 0.633 5.105 4.470 0.003 0.000 0.309 111 S C -0.597 174.034 174.600 0.052 0.000 1.100 111 S CA -0.810 57.437 58.200 0.078 0.000 1.059 111 S CB 0.683 64.022 63.200 0.232 0.000 1.008 111 S HN 0.454 nan 8.310 nan 0.000 0.478 112 L N 2.303 123.570 121.223 0.073 0.000 2.371 112 L HA 0.770 5.112 4.340 0.003 0.000 0.262 112 L C -0.176 176.775 176.870 0.135 0.000 1.006 112 L CA -0.874 54.038 54.840 0.120 0.000 0.818 112 L CB 1.405 43.519 42.059 0.092 0.000 1.354 112 L HN 0.555 nan 8.230 nan 0.000 0.415 113 E N 0.000 120.320 120.200 0.200 0.000 2.725 113 E HA 0.000 4.352 4.350 0.003 0.000 0.291 113 E CA 0.000 56.439 56.400 0.065 0.000 0.976 113 E CB 0.000 29.722 29.700 0.036 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440