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 1.240 121.443 120.200 0.005 0.000 2.272 4 E HA 0.361 4.711 4.350 -0.000 0.000 0.269 4 E C -1.384 175.220 176.600 0.007 0.000 0.877 4 E CA -0.663 55.741 56.400 0.006 0.000 0.755 4 E CB 2.238 31.941 29.700 0.006 0.000 1.192 4 E HN 0.214 nan 8.360 nan 0.000 0.422 5 R N 2.758 123.262 120.500 0.008 0.000 2.295 5 R HA 0.479 4.819 4.340 -0.000 0.000 0.324 5 R C -0.422 175.885 176.300 0.011 0.000 0.968 5 R CA -0.689 55.417 56.100 0.010 0.000 0.837 5 R CB 0.980 31.285 30.300 0.009 0.000 1.133 5 R HN 0.323 nan 8.270 nan 0.000 0.450 6 I N 4.670 125.248 120.570 0.014 0.000 2.509 6 I HA 0.390 4.560 4.170 -0.000 0.000 0.293 6 I C 0.367 176.496 176.117 0.021 0.000 1.020 6 I CA -0.991 60.318 61.300 0.015 0.000 1.088 6 I CB 1.854 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 5.071 125.652 120.570 0.018 0.000 2.428 7 I HA 0.246 4.415 4.170 -0.000 0.000 0.289 7 I C -0.019 176.113 176.117 0.025 0.000 1.019 7 I CA -0.392 60.921 61.300 0.021 0.000 1.351 7 I CB 0.742 38.748 38.000 0.010 0.000 1.412 7 I HN 0.462 nan 8.210 nan 0.000 0.513 8 Q N 6.122 125.949 119.800 0.045 0.000 2.337 8 Q HA 0.308 4.648 4.340 -0.000 0.000 0.264 8 Q C -1.226 174.809 176.000 0.059 0.000 1.007 8 Q CA -0.552 55.287 55.803 0.059 0.000 0.727 8 Q CB 1.990 30.782 28.738 0.090 0.000 1.256 8 Q HN 0.522 nan 8.270 nan 0.000 0.467 9 E N 3.265 123.454 120.200 -0.020 0.000 2.166 9 E HA 0.131 4.481 4.350 -0.000 0.000 0.279 9 E C -0.651 175.896 176.600 -0.090 0.000 1.095 9 E CA -0.199 56.115 56.400 -0.143 0.000 0.888 9 E CB 0.241 29.857 29.700 -0.140 0.000 1.041 9 E HN 0.353 nan 8.360 nan 0.000 0.414 10 F N 1.532 121.481 119.950 -0.001 0.000 2.385 10 F HA 0.555 5.082 4.527 -0.000 0.000 0.336 10 F C -0.053 175.745 175.800 -0.004 0.000 1.100 10 F CA -1.191 56.808 58.000 -0.002 0.000 1.116 10 F CB 0.580 39.580 39.000 0.001 0.000 1.166 10 F HN 0.072 nan 8.300 nan 0.000 0.511 11 V N -0.140 119.887 119.914 0.188 0.000 3.087 11 V HA 0.694 4.814 4.120 -0.000 0.000 0.306 11 V C -2.771 173.384 176.094 0.102 0.000 1.187 11 V CA -2.090 60.278 62.300 0.113 0.000 0.999 11 V CB 1.072 32.909 31.823 0.023 0.000 1.049 11 V HN 0.756 nan 8.190 nan 0.000 0.431 12 P HA 0.518 nan 4.420 nan 0.000 0.271 12 P C 0.350 177.645 177.300 -0.010 0.000 1.216 12 P CA 0.461 63.583 63.100 0.037 0.000 0.776 12 P CB 0.734 32.453 31.700 0.032 0.000 0.881 13 G N 1.582 110.364 108.800 -0.030 0.000 2.580 13 G HA2 0.370 4.330 3.960 -0.000 0.000 0.278 13 G HA3 0.370 4.330 3.960 -0.000 0.000 0.278 13 G C -0.811 173.988 174.900 -0.168 0.000 1.212 13 G CA -0.714 44.338 45.100 -0.081 0.000 0.939 13 G HN 0.413 nan 8.290 nan 0.000 0.513 14 K N 0.619 120.839 120.400 -0.299 0.000 2.389 14 K HA 0.329 4.649 4.320 -0.000 0.000 0.261 14 K C -0.633 175.608 176.600 -0.599 0.000 1.014 14 K CA -0.213 55.653 56.287 -0.701 0.000 0.920 14 K CB 1.503 33.408 32.500 -0.993 0.000 1.149 14 K HN 0.605 nan 8.250 nan 0.000 0.444 15 Q N 1.921 121.546 119.800 -0.291 0.000 2.352 15 Q HA 0.236 4.576 4.340 -0.000 0.000 0.270 15 Q C -1.671 174.448 176.000 0.198 0.000 1.006 15 Q CA -0.710 55.102 55.803 0.015 0.000 0.880 15 Q CB 2.046 30.776 28.738 -0.013 0.000 1.392 15 Q HN 0.301 nan 8.270 nan 0.000 0.401 16 V N 3.875 123.920 119.914 0.218 0.000 2.334 16 V HA 0.210 4.330 4.120 -0.000 0.000 0.267 16 V C 0.631 176.778 176.094 0.088 0.000 1.040 16 V CA -0.037 62.350 62.300 0.146 0.000 0.866 16 V CB 0.848 32.738 31.823 0.111 0.000 1.019 16 V HN 1.000 nan 8.190 nan 0.000 0.468 17 T N 5.343 119.940 114.554 0.072 0.000 2.937 17 T HA 0.204 4.554 4.350 -0.000 0.000 0.260 17 T C 0.230 174.959 174.700 0.049 0.000 1.051 17 T CA 0.928 63.059 62.100 0.052 0.000 1.141 17 T CB -0.058 68.836 68.868 0.044 0.000 0.879 17 T HN 0.552 nan 8.240 nan 0.000 0.459 18 L N -1.808 119.447 121.223 0.053 0.000 2.466 18 L HA 0.918 5.258 4.340 -0.000 0.000 0.258 18 L C -1.506 175.402 176.870 0.063 0.000 0.973 18 L CA -1.798 53.078 54.840 0.059 0.000 0.826 18 L CB 1.684 43.776 42.059 0.054 0.000 1.372 18 L HN -0.146 nan 8.230 nan 0.000 0.409 19 A N 0.737 123.601 122.820 0.075 0.000 2.605 19 A HA 0.694 5.013 4.320 -0.000 0.000 0.293 19 A C -1.544 176.092 177.584 0.086 0.000 1.216 19 A CA -0.210 51.863 52.037 0.060 0.000 0.742 19 A CB 0.018 19.033 19.000 0.024 0.000 1.170 19 A HN 0.962 nan 8.150 nan 0.000 0.443 20 H N 2.071 121.138 119.070 -0.006 0.000 2.538 20 H HA 0.642 5.198 4.556 -0.000 0.000 0.353 20 H C -0.920 174.402 175.328 -0.010 0.000 1.109 20 H CA -0.625 55.422 56.048 -0.003 0.000 1.192 20 H CB 1.391 31.156 29.762 0.004 0.000 1.555 20 H HN 0.584 nan 8.280 nan 0.000 0.518 21 L N 6.914 127.916 121.223 -0.369 0.000 2.295 21 L HA 0.477 4.817 4.340 -0.000 0.000 0.285 21 L C -1.226 175.536 176.870 -0.180 0.000 1.035 21 L CA -0.577 54.142 54.840 -0.202 0.000 0.806 21 L CB 0.665 42.617 42.059 -0.179 0.000 1.214 21 L HN 0.791 nan 8.230 nan 0.000 0.426 22 I N 5.494 126.051 120.570 -0.022 0.000 2.495 22 I HA 0.311 4.481 4.170 -0.000 0.000 0.277 22 I C 0.228 176.312 176.117 -0.055 0.000 1.045 22 I CA -0.432 60.879 61.300 0.019 0.000 1.135 22 I CB 1.665 39.732 38.000 0.111 0.000 1.241 22 I HN 0.728 nan 8.210 nan 0.000 0.469 23 A N 4.046 126.785 122.820 -0.136 0.000 2.363 23 A HA 0.473 4.792 4.320 -0.000 0.000 0.270 23 A C 0.123 177.502 177.584 -0.341 0.000 1.121 23 A CA 0.032 51.841 52.037 -0.379 0.000 0.800 23 A CB -0.299 18.373 19.000 -0.547 0.000 1.052 23 A HN 0.936 nan 8.150 nan 0.000 0.493 24 H N -0.114 118.968 119.070 0.021 0.000 2.794 24 H HA -0.117 4.439 4.556 -0.000 0.000 0.334 24 H C -2.243 173.099 175.328 0.023 0.000 1.154 24 H CA 0.272 56.331 56.048 0.018 0.000 1.129 24 H CB -1.511 28.260 29.762 0.015 0.000 1.600 24 H HN 0.603 nan 8.280 nan 0.000 0.410 25 P HA 0.067 nan 4.420 nan 0.000 0.220 25 P C 1.055 178.392 177.300 0.061 0.000 1.152 25 P CA 1.630 64.769 63.100 0.064 0.000 0.812 25 P CB 0.599 32.324 31.700 0.042 0.000 0.792 26 G N 0.181 109.017 108.800 0.060 0.000 2.692 26 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.686 26 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.686 26 G C 0.491 175.406 174.900 0.026 0.000 1.243 26 G CA -0.060 45.066 45.100 0.043 0.000 0.782 26 G HN 0.215 nan 8.290 nan 0.000 0.625 27 E N -0.089 120.121 120.200 0.018 0.000 2.106 27 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 27 E C 2.011 178.615 176.600 0.007 0.000 0.984 27 E CA 1.609 58.013 56.400 0.007 0.000 0.806 27 E CB -0.008 29.694 29.700 0.003 0.000 0.750 27 E HN 0.682 nan 8.360 nan 0.000 0.458 28 E N 0.243 120.450 120.200 0.011 0.000 2.031 28 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 28 E C 2.249 178.858 176.600 0.014 0.000 0.994 28 E CA 1.185 57.591 56.400 0.010 0.000 0.800 28 E CB -0.190 29.516 29.700 0.010 0.000 0.752 28 E HN 0.266 nan 8.360 nan 0.000 0.447 29 L N 0.946 122.181 121.223 0.020 0.000 2.042 29 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 29 L C 2.323 179.210 176.870 0.029 0.000 1.076 29 L CA 2.275 57.131 54.840 0.027 0.000 0.749 29 L CB -0.826 41.254 42.059 0.033 0.000 0.893 29 L HN 0.264 nan 8.230 nan 0.000 0.432 30 A N -0.806 122.026 122.820 0.021 0.000 1.908 30 A HA -0.286 4.033 4.320 -0.000 0.000 0.218 30 A C 2.464 180.054 177.584 0.011 0.000 1.181 30 A CA 2.101 54.145 52.037 0.013 0.000 0.627 30 A CB -0.612 18.383 19.000 -0.008 0.000 0.818 30 A HN 0.494 nan 8.150 nan 0.000 0.445 31 K N -0.554 119.849 120.400 0.006 0.000 2.026 31 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 31 K C 2.027 178.632 176.600 0.009 0.000 1.048 31 K CA 1.395 57.684 56.287 0.002 0.000 0.929 31 K CB -0.077 32.423 32.500 -0.001 0.000 0.713 31 K HN 0.193 nan 8.250 nan 0.000 0.439 32 K N 0.744 121.152 120.400 0.014 0.000 2.032 32 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 32 K C 2.072 178.688 176.600 0.026 0.000 1.048 32 K CA 1.398 57.693 56.287 0.014 0.000 0.927 32 K CB -0.359 32.151 32.500 0.017 0.000 0.712 32 K HN 0.289 nan 8.250 nan 0.000 0.441 33 I N -0.038 120.567 120.570 0.058 0.000 2.546 33 I HA -0.123 4.047 4.170 -0.000 0.000 0.255 33 I C 0.901 177.108 176.117 0.150 0.000 1.163 33 I CA 0.902 62.276 61.300 0.123 0.000 1.457 33 I CB -0.225 37.867 38.000 0.153 0.000 1.092 33 I HN 0.383 nan 8.210 nan 0.000 0.434 34 G N 1.802 110.652 108.800 0.084 0.000 2.248 34 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.252 34 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.252 34 G C -0.014 174.945 174.900 0.097 0.000 1.085 34 G CA 0.152 45.297 45.100 0.075 0.000 0.845 34 G HN 0.360 nan 8.290 nan 0.000 0.494 35 V N -3.752 116.179 119.914 0.028 0.000 3.102 35 V HA 0.969 5.089 4.120 -0.000 0.000 0.312 35 V C -2.198 173.784 176.094 -0.186 0.000 1.135 35 V CA -2.825 59.418 62.300 -0.095 0.000 1.022 35 V CB 1.747 33.523 31.823 -0.078 0.000 1.056 35 V HN 0.080 nan 8.190 nan 0.000 0.436 36 P HA 0.279 nan 4.420 nan 0.000 0.269 36 P C -0.890 176.298 177.300 -0.187 0.000 1.215 36 P CA 0.222 63.146 63.100 -0.294 0.000 0.780 36 P CB 0.332 31.761 31.700 -0.452 0.000 0.898 37 D N 1.035 121.371 120.400 -0.107 0.000 2.354 37 D HA 0.424 5.064 4.640 -0.000 0.000 0.247 37 D C 0.392 176.666 176.300 -0.043 0.000 1.138 37 D CA 0.600 54.566 54.000 -0.056 0.000 0.958 37 D CB 0.260 41.042 40.800 -0.031 0.000 1.144 37 D HN 0.468 nan 8.370 nan 0.000 0.458 38 A N -0.273 122.542 122.820 -0.008 0.000 2.945 38 A HA -0.076 4.244 4.320 -0.000 0.000 0.251 38 A C 0.202 177.794 177.584 0.013 0.000 1.355 38 A CA 1.080 53.125 52.037 0.014 0.000 0.905 38 A CB -2.461 16.544 19.000 0.008 0.000 1.104 38 A HN 1.103 nan 8.150 nan 0.000 0.733 39 V N -4.328 115.586 119.914 0.000 0.000 2.914 39 V HA 0.990 5.110 4.120 -0.000 0.000 0.314 39 V C 0.479 176.576 176.094 0.005 0.000 1.084 39 V CA -0.606 61.709 62.300 0.024 0.000 0.963 39 V CB 1.427 33.295 31.823 0.075 0.000 1.025 39 V HN 1.958 nan 8.190 nan 0.000 0.432 40 A N 3.680 126.495 122.820 -0.010 0.000 2.327 40 A HA 0.804 5.123 4.320 -0.000 0.000 0.255 40 A C -0.204 177.397 177.584 0.028 0.000 1.099 40 A CA -0.354 51.657 52.037 -0.044 0.000 0.801 40 A CB 0.191 19.141 19.000 -0.083 0.000 1.062 40 A HN 0.989 nan 8.150 nan 0.000 0.496 41 I N -0.316 120.261 120.570 0.012 0.000 2.619 41 I HA 0.490 4.660 4.170 -0.000 0.000 0.292 41 I C 0.302 176.432 176.117 0.022 0.000 1.100 41 I CA -0.437 60.889 61.300 0.044 0.000 1.043 41 I CB 2.447 40.477 38.000 0.052 0.000 1.239 41 I HN 0.757 nan 8.210 nan 0.000 0.420 42 G N 6.829 115.635 108.800 0.009 0.000 2.416 42 G HA2 0.770 4.730 3.960 -0.000 0.000 0.324 42 G HA3 0.770 4.730 3.960 -0.000 0.000 0.324 42 G C -1.047 173.845 174.900 -0.012 0.000 1.194 42 G CA -0.353 44.743 45.100 -0.007 0.000 0.922 42 G HN 0.437 nan 8.290 nan 0.000 0.467 43 I N 2.096 122.683 120.570 0.028 0.000 2.466 43 I HA 0.430 4.600 4.170 -0.000 0.000 0.289 43 I C -0.246 175.891 176.117 0.034 0.000 1.026 43 I CA -0.462 60.853 61.300 0.025 0.000 1.078 43 I CB 2.122 40.161 38.000 0.065 0.000 1.249 43 I HN 0.187 nan 8.210 nan 0.000 0.429 44 M N 5.034 124.639 119.600 0.009 0.000 2.393 44 M HA 0.408 4.888 4.480 -0.000 0.000 0.299 44 M C -0.436 175.885 176.300 0.036 0.000 1.103 44 M CA -0.669 54.644 55.300 0.022 0.000 0.910 44 M CB 2.608 35.209 32.600 0.001 0.000 1.659 44 M HN 0.561 nan 8.290 nan 0.000 0.445 45 T N 2.148 116.731 114.554 0.049 0.000 2.794 45 T HA 0.842 5.192 4.350 -0.000 0.000 0.280 45 T C -0.884 173.858 174.700 0.069 0.000 0.987 45 T CA -0.635 61.501 62.100 0.060 0.000 0.993 45 T CB 0.795 69.697 68.868 0.057 0.000 0.939 45 T HN 0.626 nan 8.240 nan 0.000 0.449 46 L N 2.607 123.878 121.223 0.080 0.000 2.388 46 L HA 0.706 5.046 4.340 -0.000 0.000 0.264 46 L C -0.268 176.670 176.870 0.112 0.000 0.998 46 L CA -0.927 53.980 54.840 0.113 0.000 0.817 46 L CB 2.866 44.985 42.059 0.100 0.000 1.338 46 L HN 0.731 nan 8.230 nan 0.000 0.414 47 T N 1.860 116.495 114.554 0.135 0.000 2.881 47 T HA 0.469 4.819 4.350 -0.000 0.000 0.290 47 T C -2.717 172.021 174.700 0.065 0.000 1.000 47 T CA -1.165 60.981 62.100 0.077 0.000 0.978 47 T CB 2.312 71.197 68.868 0.029 0.000 0.997 47 T HN 0.284 nan 8.240 nan 0.000 0.443 48 P HA 0.216 nan 4.420 nan 0.000 0.275 48 P C 1.167 178.509 177.300 0.070 0.000 1.266 48 P CA -0.287 62.847 63.100 0.057 0.000 0.793 48 P CB 0.479 32.206 31.700 0.045 0.000 1.074 49 G N 0.302 109.131 108.800 0.049 0.000 2.450 49 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 49 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 49 G C 1.133 176.031 174.900 -0.004 0.000 1.130 49 G CA 0.655 45.776 45.100 0.034 0.000 0.760 49 G HN 0.455 nan 8.290 nan 0.000 0.557 50 E N 0.275 120.469 120.200 -0.011 0.000 2.409 50 E HA 0.004 4.354 4.350 -0.000 0.000 0.198 50 E C 2.576 179.175 176.600 -0.002 0.000 1.024 50 E CA 0.859 57.239 56.400 -0.033 0.000 0.861 50 E CB -0.327 29.358 29.700 -0.026 0.000 0.788 50 E HN 0.324 nan 8.360 nan 0.000 0.521 51 T N 0.119 114.699 114.554 0.043 0.000 2.929 51 T HA -0.147 4.203 4.350 -0.000 0.000 0.271 51 T C 1.884 176.578 174.700 -0.011 0.000 1.085 51 T CA 0.981 63.106 62.100 0.043 0.000 1.125 51 T CB -0.191 68.759 68.868 0.138 0.000 0.874 51 T HN 0.300 nan 8.240 nan 0.000 0.494 52 A N 1.527 124.344 122.820 -0.004 0.000 1.972 52 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 52 A C 2.249 179.813 177.584 -0.032 0.000 1.169 52 A CA 1.307 53.336 52.037 -0.014 0.000 0.635 52 A CB -0.627 18.378 19.000 0.009 0.000 0.810 52 A HN 0.519 nan 8.150 nan 0.000 0.446 53 M N -0.715 118.863 119.600 -0.038 0.000 2.200 53 M HA 0.004 4.484 4.480 -0.000 0.000 0.265 53 M C 1.969 178.239 176.300 -0.050 0.000 1.066 53 M CA 1.315 56.590 55.300 -0.042 0.000 1.127 53 M CB -0.499 32.074 32.600 -0.044 0.000 1.379 53 M HN 0.341 nan 8.290 nan 0.000 0.420 54 I N 0.508 121.046 120.570 -0.055 0.000 2.202 54 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 54 I C 2.818 178.882 176.117 -0.089 0.000 1.091 54 I CA 1.234 62.491 61.300 -0.071 0.000 1.368 54 I CB -0.715 37.235 38.000 -0.084 0.000 1.058 54 I HN 0.254 nan 8.210 nan 0.000 0.410 55 A N 1.183 123.946 122.820 -0.096 0.000 1.933 55 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 55 A C 2.451 179.985 177.584 -0.083 0.000 1.175 55 A CA 1.862 53.840 52.037 -0.099 0.000 0.628 55 A CB -1.461 17.485 19.000 -0.090 0.000 0.814 55 A HN 0.469 nan 8.150 nan 0.000 0.444 56 G N -0.002 108.755 108.800 -0.072 0.000 2.476 56 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.218 56 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.218 56 G C 1.311 176.164 174.900 -0.079 0.000 1.164 56 G CA 1.573 46.629 45.100 -0.073 0.000 0.768 56 G HN 0.581 nan 8.290 nan 0.000 0.560 57 D N 0.351 120.708 120.400 -0.072 0.000 2.092 57 D HA -0.107 4.533 4.640 -0.000 0.000 0.193 57 D C 2.626 178.881 176.300 -0.075 0.000 0.994 57 D CA 0.917 54.875 54.000 -0.070 0.000 0.828 57 D CB -0.365 40.399 40.800 -0.061 0.000 0.963 57 D HN 0.304 nan 8.370 nan 0.000 0.450 58 L N 0.142 121.319 121.223 -0.077 0.000 1.990 58 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 58 L C 2.714 179.538 176.870 -0.077 0.000 1.072 58 L CA 1.498 56.292 54.840 -0.076 0.000 0.755 58 L CB -0.867 41.141 42.059 -0.085 0.000 0.889 58 L HN 0.113 nan 8.230 nan 0.000 0.432 59 A N 0.069 122.839 122.820 -0.083 0.000 1.908 59 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 59 A C 2.268 179.796 177.584 -0.095 0.000 1.181 59 A CA 1.486 53.471 52.037 -0.086 0.000 0.627 59 A CB -0.755 18.190 19.000 -0.091 0.000 0.818 59 A HN 0.377 nan 8.150 nan 0.000 0.445 60 L N -0.982 120.176 121.223 -0.107 0.000 2.079 60 L HA -0.198 4.141 4.340 -0.000 0.000 0.210 60 L C 2.410 179.220 176.870 -0.100 0.000 1.081 60 L CA 1.708 56.473 54.840 -0.126 0.000 0.752 60 L CB -0.362 41.616 42.059 -0.136 0.000 0.896 60 L HN 0.376 nan 8.230 nan 0.000 0.433 61 K N -0.563 119.789 120.400 -0.081 0.000 2.365 61 K HA 0.047 4.367 4.320 -0.000 0.000 0.197 61 K C 1.994 178.561 176.600 -0.056 0.000 1.042 61 K CA 0.716 56.965 56.287 -0.064 0.000 0.987 61 K CB 0.120 32.586 32.500 -0.057 0.000 0.779 61 K HN 0.242 nan 8.250 nan 0.000 0.484 62 A N 1.079 123.864 122.820 -0.060 0.000 1.984 62 A HA 0.338 4.657 4.320 -0.000 0.000 0.214 62 A C 0.904 178.461 177.584 -0.046 0.000 1.173 62 A CA 0.918 52.924 52.037 -0.051 0.000 0.673 62 A CB 0.208 19.176 19.000 -0.053 0.000 0.830 62 A HN 0.241 nan 8.150 nan 0.000 0.453 63 A N -1.127 121.662 122.820 -0.052 0.000 2.557 63 A HA 0.527 4.846 4.320 -0.000 0.000 0.292 63 A C -1.709 175.848 177.584 -0.045 0.000 1.139 63 A CA -0.225 51.786 52.037 -0.043 0.000 0.665 63 A CB 0.152 19.128 19.000 -0.041 0.000 1.285 63 A HN -0.051 nan 8.150 nan 0.000 0.433 64 D N 1.091 121.475 120.400 -0.027 0.000 2.558 64 D HA 0.411 5.051 4.640 -0.000 0.000 0.221 64 D C 0.006 176.310 176.300 0.006 0.000 1.143 64 D CA 0.417 54.414 54.000 -0.005 0.000 1.010 64 D CB -0.439 40.370 40.800 0.015 0.000 1.068 64 D HN 0.740 nan 8.370 nan 0.000 0.511 65 V N -0.312 119.579 119.914 -0.037 0.000 3.113 65 V HA 0.664 4.784 4.120 -0.000 0.000 0.316 65 V C -0.260 175.754 176.094 -0.134 0.000 1.125 65 V CA -0.812 61.440 62.300 -0.081 0.000 1.026 65 V CB 2.245 33.994 31.823 -0.124 0.000 1.080 65 V HN 0.317 nan 8.190 nan 0.000 0.444 66 H N 0.099 118.838 119.070 -0.552 0.000 2.895 66 H HA 0.554 5.110 4.556 -0.000 0.000 0.373 66 H C -1.141 173.853 175.328 -0.557 0.000 1.174 66 H CA -0.719 54.965 56.048 -0.606 0.000 1.144 66 H CB 2.583 31.853 29.762 -0.820 0.000 1.793 66 H HN 0.592 nan 8.280 nan 0.000 0.551 67 I N 2.243 122.714 120.570 -0.166 0.000 2.363 67 I HA 0.007 4.177 4.170 -0.000 0.000 0.292 67 I C 1.519 177.728 176.117 0.154 0.000 1.075 67 I CA 0.166 61.437 61.300 -0.048 0.000 1.333 67 I CB 1.024 39.007 38.000 -0.029 0.000 1.415 67 I HN 0.806 nan 8.210 nan 0.000 0.502 68 G N 7.494 116.420 108.800 0.210 0.000 2.414 68 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.215 68 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.215 68 G C 0.294 175.361 174.900 0.278 0.000 1.188 68 G CA 0.741 46.029 45.100 0.313 0.000 0.783 68 G HN 0.655 nan 8.290 nan 0.000 0.537 69 F N -3.013 117.011 119.950 0.124 0.000 2.741 69 F HA 0.713 5.240 4.527 -0.000 0.000 0.311 69 F C -1.576 174.264 175.800 0.067 0.000 1.149 69 F CA -1.602 56.450 58.000 0.087 0.000 0.930 69 F CB 1.499 40.546 39.000 0.078 0.000 1.312 69 F HN 0.040 nan 8.300 nan 0.000 0.450 70 L N 2.191 123.607 121.223 0.323 0.000 2.406 70 L HA 0.497 4.837 4.340 -0.000 0.000 0.272 70 L C -1.758 175.264 176.870 0.253 0.000 0.980 70 L CA -0.382 54.571 54.840 0.188 0.000 0.831 70 L CB 1.530 43.636 42.059 0.080 0.000 1.253 70 L HN 0.808 nan 8.230 nan 0.000 0.406 71 D N 4.371 124.923 120.400 0.253 0.000 2.464 71 D HA 0.195 4.835 4.640 -0.000 0.000 0.243 71 D C 0.866 177.232 176.300 0.111 0.000 1.104 71 D CA -0.478 53.671 54.000 0.248 0.000 0.883 71 D CB 1.124 42.111 40.800 0.313 0.000 1.050 71 D HN 0.646 nan 8.370 nan 0.000 0.524 72 R N 2.201 122.651 120.500 -0.083 0.000 2.323 72 R HA 0.056 4.396 4.340 -0.000 0.000 0.198 72 R C 0.330 176.405 176.300 -0.375 0.000 0.988 72 R CA 0.599 56.537 56.100 -0.270 0.000 1.041 72 R CB -0.214 29.844 30.300 -0.403 0.000 0.926 72 R HN 0.216 nan 8.270 nan 0.000 0.476 73 F N 0.831 120.810 119.950 0.048 0.000 2.298 73 F HA 0.087 4.614 4.527 -0.000 0.000 0.282 73 F C 2.707 178.531 175.800 0.039 0.000 1.045 73 F CA 0.821 58.843 58.000 0.037 0.000 1.280 73 F CB -0.394 38.621 39.000 0.026 0.000 1.114 73 F HN 0.085 nan 8.300 nan 0.000 0.546 74 S N -0.364 115.491 115.700 0.259 0.000 2.461 74 S HA 0.256 4.726 4.470 -0.000 0.000 0.228 74 S C 1.796 176.468 174.600 0.120 0.000 1.005 74 S CA 0.649 58.944 58.200 0.158 0.000 0.942 74 S CB -0.271 63.015 63.200 0.143 0.000 0.776 74 S HN 0.710 nan 8.310 nan 0.000 0.514 75 G N 0.782 109.650 108.800 0.115 0.000 2.131 75 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.223 75 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.223 75 G C 0.133 175.089 174.900 0.094 0.000 0.990 75 G CA -0.079 45.073 45.100 0.086 0.000 0.671 75 G HN 1.213 nan 8.290 nan 0.000 0.521 76 A N -0.518 122.384 122.820 0.136 0.000 2.340 76 A HA 0.874 5.194 4.320 -0.000 0.000 0.268 76 A C -0.206 177.440 177.584 0.103 0.000 1.100 76 A CA 0.188 52.315 52.037 0.151 0.000 0.803 76 A CB 1.318 20.482 19.000 0.272 0.000 1.043 76 A HN 1.663 nan 8.150 nan 0.000 0.488 77 L N 2.553 123.771 121.223 -0.009 0.000 2.516 77 L HA 0.617 4.957 4.340 -0.000 0.000 0.267 77 L C -1.443 175.266 176.870 -0.268 0.000 0.957 77 L CA -0.169 54.595 54.840 -0.127 0.000 0.860 77 L CB 2.092 44.107 42.059 -0.073 0.000 1.265 77 L HN 0.411 nan 8.230 nan 0.000 0.403 78 V N 6.271 125.859 119.914 -0.543 0.000 2.409 78 V HA 0.569 4.689 4.120 -0.000 0.000 0.291 78 V C 0.137 176.074 176.094 -0.260 0.000 1.020 78 V CA -0.424 61.590 62.300 -0.477 0.000 0.848 78 V CB 1.550 32.880 31.823 -0.822 0.000 0.990 78 V HN 0.759 nan 8.190 nan 0.000 0.430 79 I N 3.274 123.771 120.570 -0.123 0.000 2.982 79 I HA 0.912 5.081 4.170 -0.000 0.000 0.312 79 I C -0.845 175.295 176.117 0.039 0.000 1.041 79 I CA -0.921 60.329 61.300 -0.085 0.000 1.053 79 I CB 2.278 40.204 38.000 -0.125 0.000 1.248 79 I HN 0.686 nan 8.210 nan 0.000 0.471 80 Y N 0.927 121.217 120.300 -0.016 0.000 2.655 80 Y HA 0.981 5.531 4.550 -0.000 0.000 0.336 80 Y C -0.233 175.669 175.900 0.003 0.000 1.154 80 Y CA -0.412 57.680 58.100 -0.014 0.000 1.055 80 Y CB 1.165 39.617 38.460 -0.013 0.000 1.295 80 Y HN 1.124 nan 8.280 nan 0.000 0.465 81 G N 0.306 109.214 108.800 0.179 0.000 2.339 81 G HA2 0.391 4.351 3.960 -0.000 0.000 0.275 81 G HA3 0.391 4.351 3.960 -0.000 0.000 0.275 81 G C -1.106 173.822 174.900 0.046 0.000 1.323 81 G CA -0.559 44.587 45.100 0.076 0.000 0.927 81 G HN 1.420 nan 8.290 nan 0.000 0.486 82 S N -0.663 115.046 115.700 0.016 0.000 2.576 82 S HA 0.342 4.811 4.470 -0.000 0.000 0.272 82 S C 1.647 176.234 174.600 -0.022 0.000 1.352 82 S CA 0.335 58.534 58.200 -0.001 0.000 1.021 82 S CB 1.431 64.631 63.200 -0.001 0.000 0.887 82 S HN 1.489 nan 8.310 nan 0.000 0.542 83 V N 2.980 122.869 119.914 -0.041 0.000 2.392 83 V HA -0.107 4.013 4.120 -0.000 0.000 0.249 83 V C 2.701 178.769 176.094 -0.043 0.000 1.059 83 V CA 2.393 64.656 62.300 -0.062 0.000 1.051 83 V CB -1.793 29.983 31.823 -0.079 0.000 0.658 83 V HN 1.064 nan 8.190 nan 0.000 0.455 84 G N -0.704 108.079 108.800 -0.028 0.000 2.402 84 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.216 84 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.216 84 G C 1.765 176.649 174.900 -0.027 0.000 1.162 84 G CA 0.939 46.025 45.100 -0.024 0.000 0.777 84 G HN 0.600 nan 8.290 nan 0.000 0.539 85 A N 0.200 123.006 122.820 -0.024 0.000 1.873 85 A HA 0.095 4.415 4.320 -0.000 0.000 0.215 85 A C 2.590 180.151 177.584 -0.038 0.000 1.186 85 A CA 1.776 53.797 52.037 -0.027 0.000 0.616 85 A CB -0.681 18.307 19.000 -0.021 0.000 0.823 85 A HN 0.239 nan 8.150 nan 0.000 0.442 86 V N 0.100 119.991 119.914 -0.038 0.000 2.343 86 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 86 V C 2.521 178.586 176.094 -0.048 0.000 1.051 86 V CA 2.317 64.590 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 0.060 120.232 120.200 -0.048 0.000 2.077 87 E HA -0.296 4.054 4.350 -0.000 0.000 0.193 87 E C 2.191 178.765 176.600 -0.043 0.000 0.989 87 E CA 1.615 57.985 56.400 -0.050 0.000 0.800 87 E CB 0.022 29.694 29.700 -0.047 0.000 0.746 87 E HN 0.675 nan 8.360 nan 0.000 0.452 88 E N 0.538 120.715 120.200 -0.039 0.000 2.047 88 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 88 E C 1.797 178.372 176.600 -0.041 0.000 0.987 88 E CA 1.505 57.883 56.400 -0.036 0.000 0.799 88 E CB -0.376 29.304 29.700 -0.032 0.000 0.752 88 E HN 0.297 nan 8.360 nan 0.000 0.449 89 A N 0.915 123.706 122.820 -0.047 0.000 1.892 89 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 89 A C 2.365 179.917 177.584 -0.054 0.000 1.188 89 A CA 1.770 53.774 52.037 -0.055 0.000 0.631 89 A CB -0.951 18.010 19.000 -0.065 0.000 0.822 89 A HN 0.369 nan 8.150 nan 0.000 0.447 90 L N -0.539 120.655 121.223 -0.050 0.000 1.994 90 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 90 L C 3.035 179.882 176.870 -0.040 0.000 1.071 90 L CA 1.725 56.538 54.840 -0.044 0.000 0.745 90 L CB -0.619 41.415 42.059 -0.042 0.000 0.892 90 L HN 0.594 nan 8.230 nan 0.000 0.431 91 S N -0.697 114.981 115.700 -0.037 0.000 2.365 91 S HA -0.269 4.201 4.470 -0.000 0.000 0.225 91 S C 2.045 176.624 174.600 -0.034 0.000 1.039 91 S CA 1.495 59.676 58.200 -0.032 0.000 1.033 91 S CB -0.197 62.985 63.200 -0.030 0.000 0.887 91 S HN 0.379 nan 8.310 nan 0.000 0.447 92 Q N 0.403 120.180 119.800 -0.039 0.000 2.084 92 Q HA -0.052 4.288 4.340 -0.000 0.000 0.202 92 Q C 2.490 178.460 176.000 -0.051 0.000 0.978 92 Q CA 1.984 57.762 55.803 -0.042 0.000 0.844 92 Q CB -1.399 27.313 28.738 -0.043 0.000 0.898 92 Q HN 0.671 nan 8.270 nan 0.000 0.426 93 T N 0.948 115.468 114.554 -0.057 0.000 2.821 93 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 93 T C 2.120 176.773 174.700 -0.078 0.000 1.046 93 T CA 1.154 63.210 62.100 -0.073 0.000 1.139 93 T CB -0.154 68.669 68.868 -0.074 0.000 0.871 93 T HN 0.027 nan 8.240 nan 0.000 0.454 94 V N 2.425 122.305 119.914 -0.055 0.000 2.270 94 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 94 V C 2.825 178.895 176.094 -0.041 0.000 1.043 94 V CA 2.068 64.342 62.300 -0.043 0.000 1.014 94 V CB -1.091 30.722 31.823 -0.017 0.000 0.645 94 V HN 0.617 nan 8.190 nan 0.000 0.447 95 S N 1.164 116.844 115.700 -0.033 0.000 2.382 95 S HA -0.132 4.338 4.470 -0.000 0.000 0.228 95 S C 2.122 176.699 174.600 -0.038 0.000 1.027 95 S CA 1.401 59.585 58.200 -0.026 0.000 0.991 95 S CB -1.155 62.032 63.200 -0.022 0.000 0.823 95 S HN 0.577 nan 8.310 nan 0.000 0.469 96 G N 1.890 110.657 108.800 -0.056 0.000 2.422 96 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.218 96 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.218 96 G C 1.429 176.270 174.900 -0.098 0.000 1.146 96 G CA 0.881 45.940 45.100 -0.068 0.000 0.769 96 G HN 0.501 nan 8.290 nan 0.000 0.547 97 L N 0.548 121.682 121.223 -0.147 0.000 2.072 97 L HA 0.071 4.411 4.340 -0.000 0.000 0.205 97 L C 3.159 179.960 176.870 -0.114 0.000 1.079 97 L CA 0.968 55.646 54.840 -0.270 0.000 0.752 97 L CB -0.608 41.171 42.059 -0.468 0.000 0.906 97 L HN 0.311 nan 8.230 nan 0.000 0.436 98 G N -0.547 108.243 108.800 -0.017 0.000 2.422 98 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 98 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 98 G C 1.752 176.676 174.900 0.040 0.000 1.140 98 G CA 0.487 45.623 45.100 0.060 0.000 0.775 98 G HN 0.225 nan 8.290 nan 0.000 0.545 99 R N -0.308 120.195 120.500 0.005 0.000 2.051 99 R HA 0.194 4.534 4.340 -0.000 0.000 0.225 99 R C 2.561 178.865 176.300 0.006 0.000 1.155 99 R CA 0.658 56.760 56.100 0.003 0.000 0.945 99 R CB -0.366 29.927 30.300 -0.011 0.000 0.840 99 R HN 0.327 nan 8.270 nan 0.000 0.432 100 L N 0.400 121.616 121.223 -0.012 0.000 2.093 100 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 100 L C 1.641 178.524 176.870 0.023 0.000 1.085 100 L CA 1.108 55.943 54.840 -0.008 0.000 0.755 100 L CB -0.024 42.014 42.059 -0.035 0.000 0.904 100 L HN 0.280 nan 8.230 nan 0.000 0.435 101 L N -1.697 119.557 121.223 0.052 0.000 2.966 101 L HA 0.202 4.542 4.340 -0.000 0.000 0.262 101 L C 0.318 177.334 176.870 0.243 0.000 1.165 101 L CA -0.186 54.750 54.840 0.160 0.000 0.978 101 L CB 0.222 42.407 42.059 0.209 0.000 1.337 101 L HN 0.167 nan 8.230 nan 0.000 0.563 102 N N 0.412 119.213 118.700 0.169 0.000 2.738 102 N HA -0.281 4.459 4.740 -0.000 0.000 0.249 102 N C -0.403 175.219 175.510 0.187 0.000 1.047 102 N CA 0.518 53.650 53.050 0.136 0.000 0.707 102 N CB -1.467 37.064 38.487 0.074 0.000 0.937 102 N HN 0.360 nan 8.380 nan 0.000 0.545 103 Y N -0.098 120.202 120.300 -0.000 0.000 2.357 103 Y HA 0.116 4.666 4.550 -0.000 0.000 0.340 103 Y C 1.544 177.446 175.900 0.003 0.000 1.260 103 Y CA -0.105 57.996 58.100 0.002 0.000 1.425 103 Y CB 0.701 39.162 38.460 0.001 0.000 1.326 103 Y HN 0.030 nan 8.280 nan 0.000 0.580 104 T N 4.796 119.394 114.554 0.073 0.000 2.814 104 T HA 0.284 4.634 4.350 -0.000 0.000 0.297 104 T C -0.380 174.382 174.700 0.103 0.000 0.956 104 T CA -0.359 61.776 62.100 0.058 0.000 1.123 104 T CB -0.117 68.755 68.868 0.007 0.000 0.902 104 T HN 0.240 nan 8.240 nan 0.000 0.528 105 L N 3.149 124.420 121.223 0.080 0.000 2.347 105 L HA 0.785 5.125 4.340 -0.000 0.000 0.268 105 L C 0.559 177.460 176.870 0.051 0.000 1.019 105 L CA -0.712 54.173 54.840 0.074 0.000 0.806 105 L CB 1.001 43.095 42.059 0.058 0.000 1.339 105 L HN 0.845 nan 8.230 nan 0.000 0.463 106 C N -3.069 116.258 119.300 0.045 0.000 3.235 106 C HA 0.736 5.196 4.460 -0.000 0.000 0.351 106 C C -0.627 174.380 174.990 0.030 0.000 1.520 106 C CA -0.890 58.151 59.018 0.038 0.000 1.474 106 C CB 1.616 29.382 27.740 0.043 0.000 2.019 106 C HN 0.705 nan 8.230 nan 0.000 0.446 107 E N 0.964 121.181 120.200 0.029 0.000 2.313 107 E HA 0.276 4.625 4.350 -0.000 0.000 0.272 107 E C -0.472 176.142 176.600 0.023 0.000 1.038 107 E CA -0.181 56.233 56.400 0.022 0.000 0.863 107 E CB 1.320 31.033 29.700 0.022 0.000 1.060 107 E HN 0.815 nan 8.360 nan 0.000 0.402 108 M N 1.965 121.570 119.600 0.007 0.000 2.233 108 M HA 0.121 4.601 4.480 -0.000 0.000 0.350 108 M C -0.358 175.932 176.300 -0.018 0.000 1.176 108 M CA 0.231 55.527 55.300 -0.006 0.000 1.150 108 M CB 0.487 33.072 32.600 -0.025 0.000 1.530 108 M HN 0.546 nan 8.290 nan 0.000 0.459 109 T N 2.141 116.668 114.554 -0.045 0.000 2.901 109 T HA 0.771 5.121 4.350 -0.000 0.000 0.293 109 T C -1.369 173.086 174.700 -0.408 0.000 1.084 109 T CA -1.156 60.890 62.100 -0.090 0.000 1.008 109 T CB 1.904 70.853 68.868 0.135 0.000 1.170 109 T HN 0.720 nan 8.240 nan 0.000 0.509 110 K N 0.335 120.493 120.400 -0.403 0.000 2.527 110 K HA 0.675 4.995 4.320 -0.000 0.000 0.260 110 K C -1.587 174.889 176.600 -0.206 0.000 0.937 110 K CA -0.871 55.151 56.287 -0.443 0.000 0.826 110 K CB 2.173 34.552 32.500 -0.203 0.000 1.359 110 K HN 0.546 nan 8.250 nan 0.000 0.434 111 S N 1.898 117.535 115.700 -0.106 0.000 2.561 111 S HA 0.631 5.101 4.470 -0.000 0.000 0.303 111 S C -0.622 174.011 174.600 0.054 0.000 1.110 111 S CA -0.807 57.440 58.200 0.079 0.000 1.034 111 S CB 0.693 64.032 63.200 0.232 0.000 1.010 111 S HN 0.458 nan 8.310 nan 0.000 0.482 112 L N 2.301 123.569 121.223 0.075 0.000 2.371 112 L HA 0.772 5.112 4.340 -0.000 0.000 0.262 112 L C -0.186 176.766 176.870 0.136 0.000 1.006 112 L CA -0.869 54.044 54.840 0.122 0.000 0.818 112 L CB 1.437 43.551 42.059 0.093 0.000 1.354 112 L HN 0.554 nan 8.230 nan 0.000 0.415 113 E N 0.000 120.321 120.200 0.201 0.000 2.725 113 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 113 E CA 0.000 56.439 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