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_S 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 1.256 121.459 120.200 0.005 0.000 2.272 4 E HA 0.359 4.709 4.350 0.001 0.000 0.269 4 E C -1.383 175.221 176.600 0.007 0.000 0.877 4 E CA -0.657 55.747 56.400 0.006 0.000 0.755 4 E CB 2.228 31.931 29.700 0.006 0.000 1.192 4 E HN 0.213 nan 8.360 nan 0.000 0.422 5 R N 2.790 123.294 120.500 0.008 0.000 2.295 5 R HA 0.478 4.819 4.340 0.001 0.000 0.324 5 R C -0.419 175.887 176.300 0.011 0.000 0.968 5 R CA -0.683 55.423 56.100 0.010 0.000 0.837 5 R CB 0.977 31.282 30.300 0.009 0.000 1.133 5 R HN 0.324 nan 8.270 nan 0.000 0.450 6 I N 4.727 125.305 120.570 0.014 0.000 2.509 6 I HA 0.384 4.554 4.170 0.001 0.000 0.293 6 I C 0.364 176.494 176.117 0.021 0.000 1.020 6 I CA -0.981 60.328 61.300 0.015 0.000 1.088 6 I CB 1.856 39.866 38.000 0.016 0.000 1.267 6 I HN 0.535 nan 8.210 nan 0.000 0.430 7 I N 5.190 125.771 120.570 0.018 0.000 2.428 7 I HA 0.234 4.404 4.170 0.001 0.000 0.289 7 I C 0.002 176.134 176.117 0.026 0.000 1.019 7 I CA -0.367 60.947 61.300 0.022 0.000 1.351 7 I CB 0.692 38.699 38.000 0.010 0.000 1.412 7 I HN 0.462 nan 8.210 nan 0.000 0.513 8 Q N 6.179 126.007 119.800 0.046 0.000 2.337 8 Q HA 0.308 4.648 4.340 0.001 0.000 0.264 8 Q C -1.204 174.832 176.000 0.059 0.000 1.007 8 Q CA -0.553 55.286 55.803 0.060 0.000 0.727 8 Q CB 1.973 30.766 28.738 0.091 0.000 1.256 8 Q HN 0.521 nan 8.270 nan 0.000 0.467 9 E N 3.277 123.464 120.200 -0.020 0.000 2.166 9 E HA 0.122 4.472 4.350 0.001 0.000 0.279 9 E C -0.652 175.891 176.600 -0.096 0.000 1.095 9 E CA -0.179 56.133 56.400 -0.146 0.000 0.888 9 E CB 0.215 29.831 29.700 -0.141 0.000 1.041 9 E HN 0.353 nan 8.360 nan 0.000 0.414 10 F N 1.543 121.492 119.950 -0.002 0.000 2.385 10 F HA 0.554 5.081 4.527 0.000 0.000 0.336 10 F C -0.057 175.740 175.800 -0.004 0.000 1.100 10 F CA -1.191 56.807 58.000 -0.002 0.000 1.116 10 F CB 0.578 39.578 39.000 0.000 0.000 1.166 10 F HN 0.068 nan 8.300 nan 0.000 0.511 11 V N -0.127 119.900 119.914 0.187 0.000 3.087 11 V HA 0.699 4.820 4.120 0.001 0.000 0.306 11 V C -2.766 173.389 176.094 0.103 0.000 1.187 11 V CA -2.096 60.271 62.300 0.112 0.000 0.999 11 V CB 1.070 32.906 31.823 0.021 0.000 1.049 11 V HN 0.755 nan 8.190 nan 0.000 0.431 12 P HA 0.524 nan 4.420 nan 0.000 0.271 12 P C 0.331 177.625 177.300 -0.009 0.000 1.216 12 P CA 0.442 63.565 63.100 0.038 0.000 0.776 12 P CB 0.737 32.456 31.700 0.031 0.000 0.881 13 G N 1.525 110.308 108.800 -0.029 0.000 2.580 13 G HA2 0.380 4.341 3.960 0.001 0.000 0.278 13 G HA3 0.380 4.341 3.960 0.001 0.000 0.278 13 G C -0.823 173.978 174.900 -0.166 0.000 1.212 13 G CA -0.712 44.341 45.100 -0.079 0.000 0.939 13 G HN 0.408 nan 8.290 nan 0.000 0.513 14 K N 0.639 120.862 120.400 -0.295 0.000 2.389 14 K HA 0.323 4.643 4.320 0.001 0.000 0.261 14 K C -0.647 175.598 176.600 -0.591 0.000 1.014 14 K CA -0.217 55.654 56.287 -0.693 0.000 0.920 14 K CB 1.504 33.414 32.500 -0.982 0.000 1.149 14 K HN 0.604 nan 8.250 nan 0.000 0.444 15 Q N 1.974 121.603 119.800 -0.285 0.000 2.352 15 Q HA 0.235 4.576 4.340 0.001 0.000 0.270 15 Q C -1.644 174.475 176.000 0.198 0.000 1.006 15 Q CA -0.707 55.107 55.803 0.019 0.000 0.880 15 Q CB 2.044 30.775 28.738 -0.011 0.000 1.392 15 Q HN 0.297 nan 8.270 nan 0.000 0.401 16 V N 3.942 123.987 119.914 0.219 0.000 2.334 16 V HA 0.204 4.324 4.120 0.001 0.000 0.267 16 V C 0.639 176.786 176.094 0.088 0.000 1.040 16 V CA -0.011 62.376 62.300 0.145 0.000 0.866 16 V CB 0.855 32.744 31.823 0.109 0.000 1.019 16 V HN 0.999 nan 8.190 nan 0.000 0.468 17 T N 5.375 119.972 114.554 0.072 0.000 2.976 17 T HA 0.208 4.558 4.350 0.001 0.000 0.257 17 T C 0.231 174.960 174.700 0.049 0.000 1.051 17 T CA 0.911 63.042 62.100 0.052 0.000 1.141 17 T CB -0.047 68.847 68.868 0.044 0.000 0.881 17 T HN 0.548 nan 8.240 nan 0.000 0.461 18 L N -1.792 119.463 121.223 0.052 0.000 2.465 18 L HA 0.926 5.266 4.340 0.001 0.000 0.257 18 L C -1.489 175.418 176.870 0.063 0.000 0.988 18 L CA -1.810 53.065 54.840 0.058 0.000 0.827 18 L CB 1.704 43.795 42.059 0.054 0.000 1.397 18 L HN -0.143 nan 8.230 nan 0.000 0.410 19 A N 0.627 123.492 122.820 0.075 0.000 2.651 19 A HA 0.685 5.005 4.320 0.001 0.000 0.290 19 A C -1.542 176.095 177.584 0.088 0.000 1.185 19 A CA -0.206 51.868 52.037 0.061 0.000 0.746 19 A CB -0.018 18.997 19.000 0.025 0.000 1.213 19 A HN 0.960 nan 8.150 nan 0.000 0.429 20 H N 2.056 121.123 119.070 -0.005 0.000 2.538 20 H HA 0.645 5.201 4.556 0.000 0.000 0.353 20 H C -0.889 174.433 175.328 -0.010 0.000 1.109 20 H CA -0.632 55.414 56.048 -0.003 0.000 1.192 20 H CB 1.385 31.149 29.762 0.004 0.000 1.555 20 H HN 0.580 nan 8.280 nan 0.000 0.518 21 L N 6.894 127.899 121.223 -0.363 0.000 2.295 21 L HA 0.470 4.810 4.340 0.001 0.000 0.285 21 L C -1.216 175.544 176.870 -0.184 0.000 1.035 21 L CA -0.560 54.157 54.840 -0.204 0.000 0.806 21 L CB 0.628 42.578 42.059 -0.181 0.000 1.214 21 L HN 0.789 nan 8.230 nan 0.000 0.426 22 I N 5.503 126.059 120.570 -0.023 0.000 2.495 22 I HA 0.310 4.480 4.170 0.001 0.000 0.277 22 I C 0.205 176.291 176.117 -0.053 0.000 1.045 22 I CA -0.434 60.879 61.300 0.021 0.000 1.135 22 I CB 1.671 39.738 38.000 0.112 0.000 1.241 22 I HN 0.725 nan 8.210 nan 0.000 0.469 23 A N 4.054 126.795 122.820 -0.132 0.000 2.363 23 A HA 0.486 4.806 4.320 0.001 0.000 0.270 23 A C 0.106 177.488 177.584 -0.336 0.000 1.121 23 A CA 0.016 51.830 52.037 -0.372 0.000 0.800 23 A CB -0.284 18.394 19.000 -0.536 0.000 1.052 23 A HN 0.937 nan 8.150 nan 0.000 0.493 24 H N -0.098 118.985 119.070 0.021 0.000 2.794 24 H HA -0.116 4.440 4.556 0.001 0.000 0.334 24 H C -2.246 173.096 175.328 0.023 0.000 1.154 24 H CA 0.277 56.336 56.048 0.018 0.000 1.129 24 H CB -1.508 28.263 29.762 0.015 0.000 1.600 24 H HN 0.602 nan 8.280 nan 0.000 0.410 25 P HA 0.073 nan 4.420 nan 0.000 0.220 25 P C 1.053 178.389 177.300 0.060 0.000 1.152 25 P CA 1.631 64.768 63.100 0.063 0.000 0.812 25 P CB 0.606 32.331 31.700 0.041 0.000 0.792 26 G N 0.132 108.967 108.800 0.059 0.000 2.692 26 G HA2 -0.202 3.758 3.960 0.001 0.000 0.686 26 G HA3 -0.202 3.758 3.960 0.001 0.000 0.686 26 G C 0.482 175.397 174.900 0.026 0.000 1.243 26 G CA -0.062 45.064 45.100 0.043 0.000 0.782 26 G HN 0.208 nan 8.290 nan 0.000 0.625 27 E N -0.116 120.094 120.200 0.017 0.000 2.106 27 E HA -0.154 4.196 4.350 0.001 0.000 0.192 27 E C 2.013 178.617 176.600 0.007 0.000 0.984 27 E CA 1.606 58.010 56.400 0.007 0.000 0.806 27 E CB -0.009 29.692 29.700 0.003 0.000 0.750 27 E HN 0.677 nan 8.360 nan 0.000 0.458 28 E N 0.246 120.452 120.200 0.011 0.000 2.031 28 E HA -0.227 4.123 4.350 0.001 0.000 0.193 28 E C 2.249 178.857 176.600 0.014 0.000 0.994 28 E CA 1.210 57.615 56.400 0.010 0.000 0.800 28 E CB -0.184 29.522 29.700 0.010 0.000 0.752 28 E HN 0.267 nan 8.360 nan 0.000 0.447 29 L N 0.894 122.129 121.223 0.020 0.000 2.046 29 L HA -0.094 4.247 4.340 0.001 0.000 0.208 29 L C 2.311 179.198 176.870 0.029 0.000 1.077 29 L CA 2.237 57.093 54.840 0.027 0.000 0.747 29 L CB -0.805 41.274 42.059 0.033 0.000 0.896 29 L HN 0.256 nan 8.230 nan 0.000 0.432 30 A N -0.741 122.091 122.820 0.021 0.000 1.908 30 A HA -0.287 4.034 4.320 0.001 0.000 0.218 30 A C 2.464 180.054 177.584 0.011 0.000 1.181 30 A CA 2.108 54.152 52.037 0.012 0.000 0.627 30 A CB -0.617 18.378 19.000 -0.009 0.000 0.818 30 A HN 0.493 nan 8.150 nan 0.000 0.445 31 K N -0.558 119.845 120.400 0.005 0.000 2.026 31 K HA -0.160 4.160 4.320 0.001 0.000 0.208 31 K C 2.034 178.639 176.600 0.009 0.000 1.048 31 K CA 1.416 57.704 56.287 0.002 0.000 0.929 31 K CB -0.080 32.420 32.500 -0.001 0.000 0.713 31 K HN 0.193 nan 8.250 nan 0.000 0.439 32 K N 0.734 121.142 120.400 0.014 0.000 2.032 32 K HA -0.142 4.179 4.320 0.001 0.000 0.209 32 K C 2.069 178.685 176.600 0.026 0.000 1.048 32 K CA 1.400 57.696 56.287 0.014 0.000 0.927 32 K CB -0.355 32.155 32.500 0.016 0.000 0.712 32 K HN 0.293 nan 8.250 nan 0.000 0.441 33 I N -0.065 120.540 120.570 0.058 0.000 2.546 33 I HA -0.117 4.053 4.170 0.001 0.000 0.255 33 I C 0.884 177.092 176.117 0.152 0.000 1.163 33 I CA 0.876 62.250 61.300 0.124 0.000 1.457 33 I CB -0.212 37.881 38.000 0.155 0.000 1.092 33 I HN 0.378 nan 8.210 nan 0.000 0.434 34 G N 1.842 110.692 108.800 0.085 0.000 2.248 34 G HA2 -0.156 3.804 3.960 0.001 0.000 0.252 34 G HA3 -0.156 3.804 3.960 0.001 0.000 0.252 34 G C -0.024 174.935 174.900 0.098 0.000 1.085 34 G CA 0.148 45.293 45.100 0.075 0.000 0.845 34 G HN 0.360 nan 8.290 nan 0.000 0.494 35 V N -3.730 116.201 119.914 0.028 0.000 3.102 35 V HA 0.971 5.091 4.120 0.001 0.000 0.312 35 V C -2.201 173.779 176.094 -0.190 0.000 1.135 35 V CA -2.811 59.430 62.300 -0.099 0.000 1.022 35 V CB 1.751 33.524 31.823 -0.083 0.000 1.056 35 V HN 0.084 nan 8.190 nan 0.000 0.436 36 P HA 0.277 nan 4.420 nan 0.000 0.269 36 P C -0.879 176.308 177.300 -0.187 0.000 1.215 36 P CA 0.227 63.150 63.100 -0.296 0.000 0.780 36 P CB 0.330 31.758 31.700 -0.453 0.000 0.898 37 D N 1.047 121.383 120.400 -0.107 0.000 2.383 37 D HA 0.420 5.060 4.640 0.001 0.000 0.248 37 D C 0.374 176.648 176.300 -0.043 0.000 1.170 37 D CA 0.600 54.567 54.000 -0.056 0.000 0.977 37 D CB 0.246 41.027 40.800 -0.030 0.000 1.120 37 D HN 0.469 nan 8.370 nan 0.000 0.481 38 A N -0.311 122.504 122.820 -0.008 0.000 2.887 38 A HA -0.072 4.249 4.320 0.001 0.000 0.257 38 A C 0.196 177.788 177.584 0.012 0.000 1.372 38 A CA 1.084 53.129 52.037 0.014 0.000 0.879 38 A CB -2.461 16.545 19.000 0.009 0.000 1.082 38 A HN 1.101 nan 8.150 nan 0.000 0.703 39 V N -4.398 115.516 119.914 0.000 0.000 2.962 39 V HA 0.990 5.111 4.120 0.001 0.000 0.313 39 V C 0.481 176.578 176.094 0.006 0.000 1.099 39 V CA -0.618 61.697 62.300 0.025 0.000 0.971 39 V CB 1.423 33.294 31.823 0.079 0.000 1.028 39 V HN 1.958 nan 8.190 nan 0.000 0.430 40 A N 3.609 126.424 122.820 -0.008 0.000 2.327 40 A HA 0.802 5.123 4.320 0.001 0.000 0.255 40 A C -0.204 177.398 177.584 0.029 0.000 1.099 40 A CA -0.349 51.662 52.037 -0.043 0.000 0.801 40 A CB 0.182 19.134 19.000 -0.079 0.000 1.062 40 A HN 0.987 nan 8.150 nan 0.000 0.496 41 I N -0.254 120.324 120.570 0.013 0.000 2.619 41 I HA 0.484 4.655 4.170 0.001 0.000 0.292 41 I C 0.315 176.445 176.117 0.022 0.000 1.100 41 I CA -0.426 60.901 61.300 0.044 0.000 1.043 41 I CB 2.422 40.453 38.000 0.051 0.000 1.239 41 I HN 0.756 nan 8.210 nan 0.000 0.420 42 G N 6.873 115.679 108.800 0.009 0.000 2.416 42 G HA2 0.771 4.731 3.960 0.001 0.000 0.324 42 G HA3 0.771 4.731 3.960 0.001 0.000 0.324 42 G C -1.030 173.863 174.900 -0.012 0.000 1.194 42 G CA -0.356 44.740 45.100 -0.007 0.000 0.922 42 G HN 0.441 nan 8.290 nan 0.000 0.467 43 I N 2.070 122.657 120.570 0.028 0.000 2.466 43 I HA 0.430 4.600 4.170 0.001 0.000 0.289 43 I C -0.239 175.898 176.117 0.033 0.000 1.026 43 I CA -0.465 60.850 61.300 0.024 0.000 1.078 43 I CB 2.131 40.169 38.000 0.064 0.000 1.249 43 I HN 0.186 nan 8.210 nan 0.000 0.429 44 M N 5.050 124.655 119.600 0.008 0.000 2.393 44 M HA 0.407 4.887 4.480 0.001 0.000 0.299 44 M C -0.440 175.882 176.300 0.037 0.000 1.103 44 M CA -0.670 54.644 55.300 0.022 0.000 0.910 44 M CB 2.587 35.188 32.600 0.001 0.000 1.659 44 M HN 0.562 nan 8.290 nan 0.000 0.445 45 T N 2.146 116.730 114.554 0.049 0.000 2.794 45 T HA 0.843 5.193 4.350 0.001 0.000 0.280 45 T C -0.874 173.867 174.700 0.069 0.000 0.987 45 T CA -0.637 61.499 62.100 0.060 0.000 0.993 45 T CB 0.813 69.715 68.868 0.057 0.000 0.939 45 T HN 0.627 nan 8.240 nan 0.000 0.449 46 L N 2.578 123.849 121.223 0.080 0.000 2.388 46 L HA 0.700 5.041 4.340 0.001 0.000 0.264 46 L C -0.266 176.670 176.870 0.111 0.000 0.998 46 L CA -0.926 53.981 54.840 0.112 0.000 0.817 46 L CB 2.866 44.986 42.059 0.101 0.000 1.338 46 L HN 0.730 nan 8.230 nan 0.000 0.414 47 T N 1.892 116.525 114.554 0.132 0.000 2.881 47 T HA 0.475 4.825 4.350 0.001 0.000 0.290 47 T C -2.709 172.027 174.700 0.061 0.000 1.000 47 T CA -1.176 60.969 62.100 0.075 0.000 0.978 47 T CB 2.300 71.185 68.868 0.028 0.000 0.997 47 T HN 0.285 nan 8.240 nan 0.000 0.443 48 P HA 0.221 nan 4.420 nan 0.000 0.277 48 P C 1.165 178.506 177.300 0.068 0.000 1.276 48 P CA -0.296 62.837 63.100 0.055 0.000 0.788 48 P CB 0.479 32.204 31.700 0.042 0.000 1.114 49 G N 0.246 109.074 108.800 0.047 0.000 2.450 49 G HA2 -0.249 3.711 3.960 0.001 0.000 0.220 49 G HA3 -0.249 3.711 3.960 0.001 0.000 0.220 49 G C 1.131 176.028 174.900 -0.005 0.000 1.130 49 G CA 0.648 45.767 45.100 0.032 0.000 0.760 49 G HN 0.455 nan 8.290 nan 0.000 0.557 50 E N 0.282 120.475 120.200 -0.012 0.000 2.409 50 E HA 0.006 4.356 4.350 0.001 0.000 0.198 50 E C 2.563 179.162 176.600 -0.002 0.000 1.024 50 E CA 0.840 57.220 56.400 -0.033 0.000 0.861 50 E CB -0.315 29.369 29.700 -0.027 0.000 0.788 50 E HN 0.323 nan 8.360 nan 0.000 0.521 51 T N 0.089 114.669 114.554 0.044 0.000 2.929 51 T HA -0.138 4.212 4.350 0.001 0.000 0.271 51 T C 1.885 176.580 174.700 -0.008 0.000 1.085 51 T CA 0.953 63.081 62.100 0.046 0.000 1.125 51 T CB -0.181 68.772 68.868 0.142 0.000 0.874 51 T HN 0.299 nan 8.240 nan 0.000 0.494 52 A N 1.590 124.409 122.820 -0.002 0.000 1.972 52 A HA -0.057 4.264 4.320 0.001 0.000 0.219 52 A C 2.255 179.821 177.584 -0.030 0.000 1.169 52 A CA 1.352 53.381 52.037 -0.012 0.000 0.635 52 A CB -0.626 18.380 19.000 0.011 0.000 0.810 52 A HN 0.515 nan 8.150 nan 0.000 0.446 53 M N -0.713 118.866 119.600 -0.036 0.000 2.156 53 M HA -0.004 4.476 4.480 0.001 0.000 0.264 53 M C 1.986 178.257 176.300 -0.048 0.000 1.067 53 M CA 1.331 56.607 55.300 -0.041 0.000 1.131 53 M CB -0.503 32.071 32.600 -0.043 0.000 1.368 53 M HN 0.344 nan 8.290 nan 0.000 0.416 54 I N 0.486 121.024 120.570 -0.053 0.000 2.202 54 I HA -0.218 3.952 4.170 0.001 0.000 0.242 54 I C 2.814 178.879 176.117 -0.087 0.000 1.091 54 I CA 1.233 62.491 61.300 -0.069 0.000 1.368 54 I CB -0.707 37.245 38.000 -0.081 0.000 1.058 54 I HN 0.255 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 -0.121 4.199 4.320 0.001 0.000 0.218 55 A C 2.447 179.982 177.584 -0.082 0.000 1.175 55 A CA 1.873 53.852 52.037 -0.097 0.000 0.628 55 A CB -1.454 17.493 19.000 -0.088 0.000 0.814 55 A HN 0.470 nan 8.150 nan 0.000 0.444 56 G N -0.015 108.742 108.800 -0.071 0.000 2.476 56 G HA2 -0.356 3.604 3.960 0.001 0.000 0.218 56 G HA3 -0.356 3.604 3.960 0.001 0.000 0.218 56 G C 1.312 176.165 174.900 -0.078 0.000 1.164 56 G CA 1.552 46.609 45.100 -0.072 0.000 0.768 56 G HN 0.571 nan 8.290 nan 0.000 0.560 57 D N 0.369 120.726 120.400 -0.070 0.000 2.092 57 D HA -0.113 4.527 4.640 0.001 0.000 0.193 57 D C 2.624 178.880 176.300 -0.074 0.000 0.994 57 D CA 0.941 54.900 54.000 -0.069 0.000 0.828 57 D CB -0.369 40.395 40.800 -0.060 0.000 0.963 57 D HN 0.305 nan 8.370 nan 0.000 0.450 58 L N 0.086 121.263 121.223 -0.076 0.000 1.989 58 L HA -0.193 4.148 4.340 0.001 0.000 0.211 58 L C 2.708 179.533 176.870 -0.076 0.000 1.071 58 L CA 1.441 56.235 54.840 -0.076 0.000 0.749 58 L CB -0.831 41.177 42.059 -0.084 0.000 0.890 58 L HN 0.107 nan 8.230 nan 0.000 0.431 59 A N 0.139 122.909 122.820 -0.082 0.000 1.877 59 A HA -0.179 4.141 4.320 0.001 0.000 0.216 59 A C 2.268 179.795 177.584 -0.094 0.000 1.186 59 A CA 1.461 53.447 52.037 -0.085 0.000 0.620 59 A CB -0.778 18.168 19.000 -0.091 0.000 0.822 59 A HN 0.368 nan 8.150 nan 0.000 0.443 60 L N -0.918 120.241 121.223 -0.107 0.000 2.079 60 L HA -0.221 4.119 4.340 0.001 0.000 0.210 60 L C 2.431 179.242 176.870 -0.099 0.000 1.081 60 L CA 1.809 56.574 54.840 -0.125 0.000 0.752 60 L CB -0.387 41.591 42.059 -0.135 0.000 0.896 60 L HN 0.387 nan 8.230 nan 0.000 0.433 61 K N -0.617 119.735 120.400 -0.080 0.000 2.365 61 K HA 0.043 4.364 4.320 0.001 0.000 0.197 61 K C 2.009 178.575 176.600 -0.056 0.000 1.042 61 K CA 0.726 56.974 56.287 -0.064 0.000 0.987 61 K CB 0.107 32.573 32.500 -0.057 0.000 0.779 61 K HN 0.247 nan 8.250 nan 0.000 0.484 62 A N 1.108 123.893 122.820 -0.059 0.000 1.984 62 A HA 0.326 4.646 4.320 0.001 0.000 0.214 62 A C 0.904 178.461 177.584 -0.046 0.000 1.173 62 A CA 0.938 52.945 52.037 -0.050 0.000 0.673 62 A CB 0.195 19.164 19.000 -0.053 0.000 0.830 62 A HN 0.243 nan 8.150 nan 0.000 0.453 63 A N -1.147 121.642 122.820 -0.052 0.000 2.557 63 A HA 0.524 4.844 4.320 0.001 0.000 0.292 63 A C -1.700 175.857 177.584 -0.045 0.000 1.139 63 A CA -0.238 51.773 52.037 -0.043 0.000 0.665 63 A CB 0.152 19.127 19.000 -0.041 0.000 1.285 63 A HN -0.052 nan 8.150 nan 0.000 0.433 64 D N 1.105 121.489 120.400 -0.027 0.000 2.551 64 D HA 0.407 5.048 4.640 0.001 0.000 0.223 64 D C 0.028 176.331 176.300 0.006 0.000 1.144 64 D CA 0.440 54.437 54.000 -0.005 0.000 1.025 64 D CB -0.471 40.338 40.800 0.014 0.000 1.085 64 D HN 0.737 nan 8.370 nan 0.000 0.506 65 V N -0.331 119.561 119.914 -0.037 0.000 3.113 65 V HA 0.660 4.781 4.120 0.001 0.000 0.316 65 V C -0.232 175.784 176.094 -0.131 0.000 1.125 65 V CA -0.821 61.431 62.300 -0.080 0.000 1.026 65 V CB 2.231 33.980 31.823 -0.123 0.000 1.080 65 V HN 0.310 nan 8.190 nan 0.000 0.444 66 H N 0.083 118.823 119.070 -0.550 0.000 2.821 66 H HA 0.558 5.114 4.556 0.000 0.000 0.373 66 H C -1.128 173.874 175.328 -0.544 0.000 1.165 66 H CA -0.726 54.962 56.048 -0.600 0.000 1.154 66 H CB 2.585 31.855 29.762 -0.819 0.000 1.765 66 H HN 0.589 nan 8.280 nan 0.000 0.549 67 I N 2.194 122.667 120.570 -0.162 0.000 2.363 67 I HA 0.009 4.179 4.170 0.001 0.000 0.292 67 I C 1.511 177.722 176.117 0.157 0.000 1.075 67 I CA 0.161 61.435 61.300 -0.044 0.000 1.333 67 I CB 1.037 39.021 38.000 -0.026 0.000 1.415 67 I HN 0.805 nan 8.210 nan 0.000 0.502 68 G N 7.462 116.387 108.800 0.207 0.000 2.414 68 G HA2 -0.073 3.887 3.960 0.001 0.000 0.215 68 G HA3 -0.073 3.887 3.960 0.001 0.000 0.215 68 G C 0.293 175.361 174.900 0.280 0.000 1.188 68 G CA 0.724 46.010 45.100 0.311 0.000 0.783 68 G HN 0.657 nan 8.290 nan 0.000 0.537 69 F N -3.026 116.999 119.950 0.124 0.000 2.741 69 F HA 0.711 5.239 4.527 0.001 0.000 0.311 69 F C -1.603 174.237 175.800 0.068 0.000 1.149 69 F CA -1.600 56.453 58.000 0.088 0.000 0.930 69 F CB 1.483 40.530 39.000 0.079 0.000 1.312 69 F HN 0.042 nan 8.300 nan 0.000 0.450 70 L N 2.140 123.563 121.223 0.333 0.000 2.406 70 L HA 0.505 4.845 4.340 0.001 0.000 0.272 70 L C -1.776 175.251 176.870 0.261 0.000 0.980 70 L CA -0.380 54.577 54.840 0.194 0.000 0.831 70 L CB 1.582 43.691 42.059 0.083 0.000 1.253 70 L HN 0.813 nan 8.230 nan 0.000 0.406 71 D N 4.385 124.940 120.400 0.258 0.000 2.464 71 D HA 0.194 4.834 4.640 0.001 0.000 0.243 71 D C 0.867 177.238 176.300 0.119 0.000 1.104 71 D CA -0.478 53.674 54.000 0.254 0.000 0.883 71 D CB 1.099 42.088 40.800 0.315 0.000 1.050 71 D HN 0.650 nan 8.370 nan 0.000 0.524 72 R N 2.141 122.597 120.500 -0.074 0.000 2.323 72 R HA 0.044 4.384 4.340 0.001 0.000 0.198 72 R C 0.288 176.363 176.300 -0.376 0.000 0.988 72 R CA 0.635 56.575 56.100 -0.267 0.000 1.041 72 R CB -0.230 29.828 30.300 -0.403 0.000 0.926 72 R HN 0.213 nan 8.270 nan 0.000 0.476 73 F N 0.745 120.725 119.950 0.049 0.000 2.298 73 F HA 0.096 4.623 4.527 0.000 0.000 0.282 73 F C 2.694 178.518 175.800 0.039 0.000 1.045 73 F CA 0.776 58.798 58.000 0.037 0.000 1.280 73 F CB -0.371 38.644 39.000 0.026 0.000 1.114 73 F HN 0.089 nan 8.300 nan 0.000 0.546 74 S N -0.369 115.486 115.700 0.257 0.000 2.461 74 S HA 0.267 4.738 4.470 0.001 0.000 0.228 74 S C 1.797 176.469 174.600 0.120 0.000 1.005 74 S CA 0.625 58.920 58.200 0.158 0.000 0.942 74 S CB -0.259 63.027 63.200 0.143 0.000 0.776 74 S HN 0.701 nan 8.310 nan 0.000 0.514 75 G N 0.824 109.693 108.800 0.115 0.000 2.132 75 G HA2 -0.013 3.947 3.960 0.001 0.000 0.234 75 G HA3 -0.013 3.947 3.960 0.001 0.000 0.234 75 G C 0.146 175.103 174.900 0.095 0.000 0.989 75 G CA -0.061 45.090 45.100 0.086 0.000 0.676 75 G HN 1.219 nan 8.290 nan 0.000 0.522 76 A N -0.554 122.349 122.820 0.139 0.000 2.340 76 A HA 0.870 5.190 4.320 0.001 0.000 0.268 76 A C -0.181 177.468 177.584 0.107 0.000 1.100 76 A CA 0.243 52.372 52.037 0.154 0.000 0.803 76 A CB 1.298 20.464 19.000 0.277 0.000 1.043 76 A HN 1.682 nan 8.150 nan 0.000 0.488 77 L N 2.509 123.729 121.223 -0.006 0.000 2.516 77 L HA 0.618 4.958 4.340 0.001 0.000 0.267 77 L C -1.451 175.256 176.870 -0.272 0.000 0.957 77 L CA -0.168 54.596 54.840 -0.127 0.000 0.860 77 L CB 2.078 44.094 42.059 -0.072 0.000 1.265 77 L HN 0.414 nan 8.230 nan 0.000 0.403 78 V N 6.252 125.834 119.914 -0.553 0.000 2.409 78 V HA 0.578 4.698 4.120 0.001 0.000 0.291 78 V C 0.121 176.056 176.094 -0.265 0.000 1.020 78 V CA -0.417 61.590 62.300 -0.488 0.000 0.848 78 V CB 1.585 32.905 31.823 -0.839 0.000 0.990 78 V HN 0.763 nan 8.190 nan 0.000 0.430 79 I N 3.263 123.759 120.570 -0.124 0.000 3.023 79 I HA 0.912 5.083 4.170 0.001 0.000 0.312 79 I C -0.865 175.277 176.117 0.042 0.000 1.056 79 I CA -0.927 60.324 61.300 -0.082 0.000 1.033 79 I CB 2.297 40.224 38.000 -0.122 0.000 1.233 79 I HN 0.689 nan 8.210 nan 0.000 0.462 80 Y N 0.946 121.236 120.300 -0.017 0.000 2.655 80 Y HA 0.985 5.535 4.550 0.000 0.000 0.336 80 Y C -0.219 175.683 175.900 0.003 0.000 1.154 80 Y CA -0.405 57.686 58.100 -0.014 0.000 1.055 80 Y CB 1.170 39.622 38.460 -0.013 0.000 1.295 80 Y HN 1.121 nan 8.280 nan 0.000 0.465 81 G N 0.301 109.205 108.800 0.173 0.000 2.339 81 G HA2 0.387 4.348 3.960 0.001 0.000 0.275 81 G HA3 0.387 4.348 3.960 0.001 0.000 0.275 81 G C -1.136 173.791 174.900 0.045 0.000 1.323 81 G CA -0.561 44.582 45.100 0.071 0.000 0.927 81 G HN 1.408 nan 8.290 nan 0.000 0.486 82 S N -0.602 115.107 115.700 0.014 0.000 2.576 82 S HA 0.351 4.821 4.470 0.001 0.000 0.272 82 S C 1.659 176.246 174.600 -0.023 0.000 1.352 82 S CA 0.317 58.516 58.200 -0.002 0.000 1.021 82 S CB 1.448 64.647 63.200 -0.002 0.000 0.887 82 S HN 1.489 nan 8.310 nan 0.000 0.542 83 V N 3.039 122.927 119.914 -0.042 0.000 2.324 83 V HA -0.127 3.993 4.120 0.001 0.000 0.250 83 V C 2.703 178.771 176.094 -0.044 0.000 1.060 83 V CA 2.424 64.687 62.300 -0.062 0.000 1.042 83 V CB -1.801 29.975 31.823 -0.078 0.000 0.650 83 V HN 1.065 nan 8.190 nan 0.000 0.450 84 G N -0.780 108.002 108.800 -0.029 0.000 2.394 84 G HA2 -0.121 3.839 3.960 0.001 0.000 0.215 84 G HA3 -0.121 3.839 3.960 0.001 0.000 0.215 84 G C 1.762 176.646 174.900 -0.027 0.000 1.165 84 G CA 0.933 46.018 45.100 -0.025 0.000 0.784 84 G HN 0.605 nan 8.290 nan 0.000 0.535 85 A N 0.228 123.034 122.820 -0.025 0.000 1.873 85 A HA 0.089 4.409 4.320 0.001 0.000 0.215 85 A C 2.589 180.150 177.584 -0.038 0.000 1.186 85 A CA 1.784 53.804 52.037 -0.028 0.000 0.616 85 A CB -0.694 18.293 19.000 -0.022 0.000 0.823 85 A HN 0.237 nan 8.150 nan 0.000 0.442 86 V N 0.102 119.993 119.914 -0.039 0.000 2.343 86 V HA -0.267 3.853 4.120 0.001 0.000 0.247 86 V C 2.522 178.587 176.094 -0.048 0.000 1.051 86 V CA 2.317 64.591 62.300 -0.045 0.000 1.036 86 V CB -0.685 31.116 31.823 -0.037 0.000 0.654 86 V HN 0.767 nan 8.190 nan 0.000 0.451 87 E N 0.058 120.229 120.200 -0.048 0.000 2.077 87 E HA -0.296 4.055 4.350 0.001 0.000 0.193 87 E C 2.189 178.763 176.600 -0.043 0.000 0.989 87 E CA 1.612 57.982 56.400 -0.050 0.000 0.800 87 E CB 0.029 29.700 29.700 -0.048 0.000 0.746 87 E HN 0.681 nan 8.360 nan 0.000 0.452 88 E N 0.533 120.710 120.200 -0.039 0.000 2.046 88 E HA -0.118 4.232 4.350 0.001 0.000 0.190 88 E C 1.798 178.373 176.600 -0.041 0.000 0.982 88 E CA 1.487 57.866 56.400 -0.036 0.000 0.800 88 E CB -0.373 29.308 29.700 -0.032 0.000 0.756 88 E HN 0.291 nan 8.360 nan 0.000 0.449 89 A N 0.974 123.765 122.820 -0.047 0.000 1.892 89 A HA -0.192 4.128 4.320 0.001 0.000 0.218 89 A C 2.364 179.916 177.584 -0.054 0.000 1.188 89 A CA 1.759 53.763 52.037 -0.055 0.000 0.631 89 A CB -0.954 18.007 19.000 -0.065 0.000 0.822 89 A HN 0.370 nan 8.150 nan 0.000 0.447 90 L N -0.520 120.673 121.223 -0.050 0.000 1.994 90 L HA -0.204 4.136 4.340 0.001 0.000 0.208 90 L C 3.040 179.886 176.870 -0.040 0.000 1.071 90 L CA 1.757 56.571 54.840 -0.044 0.000 0.745 90 L CB -0.633 41.401 42.059 -0.042 0.000 0.892 90 L HN 0.598 nan 8.230 nan 0.000 0.431 91 S N -0.702 114.975 115.700 -0.038 0.000 2.359 91 S HA -0.269 4.201 4.470 0.001 0.000 0.223 91 S C 2.046 176.626 174.600 -0.034 0.000 1.039 91 S CA 1.491 59.672 58.200 -0.032 0.000 1.042 91 S CB -0.205 62.977 63.200 -0.030 0.000 0.915 91 S HN 0.376 nan 8.310 nan 0.000 0.439 92 Q N 0.462 120.239 119.800 -0.038 0.000 2.084 92 Q HA -0.063 4.277 4.340 0.001 0.000 0.202 92 Q C 2.499 178.469 176.000 -0.051 0.000 0.978 92 Q CA 2.046 57.825 55.803 -0.041 0.000 0.844 92 Q CB -1.461 27.251 28.738 -0.043 0.000 0.898 92 Q HN 0.678 nan 8.270 nan 0.000 0.426 93 T N 0.936 115.455 114.554 -0.057 0.000 2.821 93 T HA -0.066 4.284 4.350 0.001 0.000 0.267 93 T C 2.119 176.771 174.700 -0.079 0.000 1.046 93 T CA 1.170 63.226 62.100 -0.073 0.000 1.139 93 T CB -0.174 68.650 68.868 -0.074 0.000 0.871 93 T HN 0.028 nan 8.240 nan 0.000 0.454 94 V N 2.416 122.296 119.914 -0.056 0.000 2.261 94 V HA -0.188 3.932 4.120 0.001 0.000 0.246 94 V C 2.830 178.899 176.094 -0.042 0.000 1.047 94 V CA 2.083 64.356 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 0.622 nan 8.190 nan 0.000 0.446 95 S N 1.119 116.798 115.700 -0.034 0.000 2.382 95 S HA -0.130 4.340 4.470 0.001 0.000 0.228 95 S C 2.126 176.703 174.600 -0.039 0.000 1.027 95 S CA 1.393 59.577 58.200 -0.027 0.000 0.991 95 S CB -1.157 62.029 63.200 -0.022 0.000 0.823 95 S HN 0.574 nan 8.310 nan 0.000 0.469 96 G N 1.920 110.686 108.800 -0.057 0.000 2.422 96 G HA2 -0.056 3.904 3.960 0.001 0.000 0.218 96 G HA3 -0.056 3.904 3.960 0.001 0.000 0.218 96 G C 1.430 176.272 174.900 -0.098 0.000 1.146 96 G CA 0.906 45.965 45.100 -0.069 0.000 0.769 96 G HN 0.502 nan 8.290 nan 0.000 0.547 97 L N 0.549 121.683 121.223 -0.148 0.000 2.072 97 L HA 0.070 4.410 4.340 0.001 0.000 0.205 97 L C 3.156 179.956 176.870 -0.116 0.000 1.079 97 L CA 0.972 55.649 54.840 -0.271 0.000 0.752 97 L CB -0.591 41.184 42.059 -0.472 0.000 0.906 97 L HN 0.312 nan 8.230 nan 0.000 0.436 98 G N -0.575 108.212 108.800 -0.021 0.000 2.422 98 G HA2 -0.237 3.724 3.960 0.001 0.000 0.218 98 G HA3 -0.237 3.724 3.960 0.001 0.000 0.218 98 G C 1.749 176.672 174.900 0.038 0.000 1.140 98 G CA 0.469 45.603 45.100 0.056 0.000 0.775 98 G HN 0.224 nan 8.290 nan 0.000 0.545 99 R N -0.299 120.203 120.500 0.004 0.000 2.051 99 R HA 0.197 4.537 4.340 0.001 0.000 0.225 99 R C 2.563 178.867 176.300 0.005 0.000 1.155 99 R CA 0.634 56.736 56.100 0.002 0.000 0.945 99 R CB -0.377 29.916 30.300 -0.012 0.000 0.840 99 R HN 0.321 nan 8.270 nan 0.000 0.432 100 L N 0.417 121.632 121.223 -0.013 0.000 2.083 100 L HA -0.129 4.211 4.340 0.001 0.000 0.209 100 L C 1.651 178.535 176.870 0.023 0.000 1.083 100 L CA 1.152 55.987 54.840 -0.008 0.000 0.752 100 L CB -0.043 41.995 42.059 -0.035 0.000 0.899 100 L HN 0.287 nan 8.230 nan 0.000 0.433 101 L N -1.704 119.550 121.223 0.052 0.000 2.966 101 L HA 0.200 4.540 4.340 0.001 0.000 0.262 101 L C 0.323 177.337 176.870 0.240 0.000 1.165 101 L CA -0.187 54.748 54.840 0.159 0.000 0.978 101 L CB 0.231 42.419 42.059 0.214 0.000 1.337 101 L HN 0.169 nan 8.230 nan 0.000 0.563 102 N N 0.407 119.206 118.700 0.165 0.000 2.738 102 N HA -0.281 4.459 4.740 0.001 0.000 0.249 102 N C -0.388 175.235 175.510 0.188 0.000 1.047 102 N CA 0.527 53.658 53.050 0.135 0.000 0.707 102 N CB -1.455 37.076 38.487 0.074 0.000 0.937 102 N HN 0.363 nan 8.380 nan 0.000 0.545 103 Y N -0.122 120.178 120.300 -0.000 0.000 2.357 103 Y HA 0.117 4.668 4.550 0.000 0.000 0.340 103 Y C 1.556 177.458 175.900 0.003 0.000 1.260 103 Y CA -0.113 57.988 58.100 0.002 0.000 1.425 103 Y CB 0.691 39.152 38.460 0.001 0.000 1.326 103 Y HN 0.026 nan 8.280 nan 0.000 0.580 104 T N 4.626 119.227 114.554 0.079 0.000 2.814 104 T HA 0.292 4.643 4.350 0.001 0.000 0.297 104 T C -0.393 174.370 174.700 0.105 0.000 0.956 104 T CA -0.370 61.766 62.100 0.060 0.000 1.123 104 T CB -0.092 68.782 68.868 0.010 0.000 0.902 104 T HN 0.240 nan 8.240 nan 0.000 0.528 105 L N 3.119 124.391 121.223 0.081 0.000 2.347 105 L HA 0.781 5.121 4.340 0.001 0.000 0.268 105 L C 0.557 177.458 176.870 0.052 0.000 1.019 105 L CA -0.717 54.167 54.840 0.074 0.000 0.806 105 L CB 1.002 43.095 42.059 0.057 0.000 1.339 105 L HN 0.840 nan 8.230 nan 0.000 0.463 106 C N -3.060 116.267 119.300 0.045 0.000 3.235 106 C HA 0.736 5.197 4.460 0.001 0.000 0.351 106 C C -0.600 174.408 174.990 0.029 0.000 1.520 106 C CA -0.893 58.148 59.018 0.038 0.000 1.474 106 C CB 1.593 29.359 27.740 0.043 0.000 2.019 106 C HN 0.700 nan 8.230 nan 0.000 0.446 107 E N 0.964 121.182 120.200 0.029 0.000 2.313 107 E HA 0.276 4.627 4.350 0.001 0.000 0.272 107 E C -0.482 176.132 176.600 0.023 0.000 1.038 107 E CA -0.175 56.239 56.400 0.022 0.000 0.863 107 E CB 1.322 31.036 29.700 0.023 0.000 1.060 107 E HN 0.811 nan 8.360 nan 0.000 0.402 108 M N 1.981 121.586 119.600 0.008 0.000 2.233 108 M HA 0.130 4.611 4.480 0.001 0.000 0.350 108 M C -0.369 175.921 176.300 -0.017 0.000 1.176 108 M CA 0.207 55.504 55.300 -0.006 0.000 1.150 108 M CB 0.500 33.085 32.600 -0.025 0.000 1.530 108 M HN 0.542 nan 8.290 nan 0.000 0.459 109 T N 2.131 116.659 114.554 -0.044 0.000 2.901 109 T HA 0.778 5.128 4.350 0.001 0.000 0.293 109 T C -1.363 173.091 174.700 -0.409 0.000 1.084 109 T CA -1.149 60.899 62.100 -0.086 0.000 1.008 109 T CB 1.913 70.868 68.868 0.145 0.000 1.170 109 T HN 0.724 nan 8.240 nan 0.000 0.509 110 K N 0.252 120.408 120.400 -0.406 0.000 2.546 110 K HA 0.659 4.979 4.320 0.001 0.000 0.264 110 K C -1.619 174.859 176.600 -0.204 0.000 0.937 110 K CA -0.857 55.155 56.287 -0.458 0.000 0.833 110 K CB 2.132 34.505 32.500 -0.211 0.000 1.378 110 K HN 0.542 nan 8.250 nan 0.000 0.432 111 S N 1.902 117.540 115.700 -0.104 0.000 2.519 111 S HA 0.634 5.105 4.470 0.001 0.000 0.309 111 S C -0.603 174.029 174.600 0.054 0.000 1.100 111 S CA -0.805 57.444 58.200 0.082 0.000 1.059 111 S CB 0.675 64.017 63.200 0.237 0.000 1.008 111 S HN 0.456 nan 8.310 nan 0.000 0.478 112 L N 2.302 123.570 121.223 0.075 0.000 2.371 112 L HA 0.773 5.113 4.340 0.001 0.000 0.262 112 L C -0.175 176.777 176.870 0.136 0.000 1.006 112 L CA -0.872 54.041 54.840 0.122 0.000 0.818 112 L CB 1.416 43.531 42.059 0.093 0.000 1.354 112 L HN 0.553 nan 8.230 nan 0.000 0.415 113 E N 0.000 120.322 120.200 0.203 0.000 2.725 113 E HA 0.000 4.350 4.350 0.001 0.000 0.291 113 E CA 0.000 56.440 56.400 0.066 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