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_Z 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 1.260 121.463 120.200 0.005 0.000 2.272 4 E HA 0.359 4.709 4.350 -0.000 0.000 0.269 4 E C -1.380 175.225 176.600 0.007 0.000 0.877 4 E CA -0.659 55.744 56.400 0.006 0.000 0.755 4 E CB 2.218 31.922 29.700 0.006 0.000 1.192 4 E HN 0.213 nan 8.360 nan 0.000 0.422 5 R N 2.791 123.296 120.500 0.008 0.000 2.295 5 R HA 0.479 4.818 4.340 -0.000 0.000 0.324 5 R C -0.423 175.884 176.300 0.011 0.000 0.968 5 R CA -0.681 55.425 56.100 0.010 0.000 0.837 5 R CB 0.974 31.280 30.300 0.009 0.000 1.133 5 R HN 0.323 nan 8.270 nan 0.000 0.450 6 I N 4.734 125.313 120.570 0.014 0.000 2.509 6 I HA 0.383 4.553 4.170 -0.000 0.000 0.293 6 I C 0.369 176.499 176.117 0.021 0.000 1.020 6 I CA -0.984 60.325 61.300 0.016 0.000 1.088 6 I CB 1.849 39.859 38.000 0.017 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 0.231 4.401 4.170 -0.000 0.000 0.289 7 I C 0.010 176.143 176.117 0.027 0.000 1.019 7 I CA -0.362 60.952 61.300 0.023 0.000 1.351 7 I CB 0.689 38.695 38.000 0.011 0.000 1.412 7 I HN 0.464 nan 8.210 nan 0.000 0.513 8 Q N 6.123 125.951 119.800 0.048 0.000 2.337 8 Q HA 0.311 4.651 4.340 -0.000 0.000 0.264 8 Q C -1.223 174.816 176.000 0.065 0.000 1.007 8 Q CA -0.558 55.283 55.803 0.063 0.000 0.727 8 Q CB 2.000 30.793 28.738 0.092 0.000 1.256 8 Q HN 0.520 nan 8.270 nan 0.000 0.467 9 E N 3.285 123.476 120.200 -0.015 0.000 2.166 9 E HA 0.129 4.479 4.350 -0.000 0.000 0.279 9 E C -0.655 175.894 176.600 -0.084 0.000 1.095 9 E CA -0.190 56.127 56.400 -0.138 0.000 0.888 9 E CB 0.240 29.859 29.700 -0.135 0.000 1.041 9 E HN 0.355 nan 8.360 nan 0.000 0.414 10 F N 1.534 121.483 119.950 -0.002 0.000 2.385 10 F HA 0.557 5.084 4.527 0.000 0.000 0.336 10 F C -0.059 175.738 175.800 -0.004 0.000 1.100 10 F CA -1.180 56.818 58.000 -0.002 0.000 1.116 10 F CB 0.583 39.584 39.000 0.000 0.000 1.166 10 F HN 0.066 nan 8.300 nan 0.000 0.511 11 V N -0.168 119.861 119.914 0.191 0.000 3.087 11 V HA 0.695 4.815 4.120 -0.000 0.000 0.306 11 V C -2.769 173.387 176.094 0.103 0.000 1.187 11 V CA -2.076 60.291 62.300 0.113 0.000 0.999 11 V CB 1.071 32.908 31.823 0.023 0.000 1.049 11 V HN 0.757 nan 8.190 nan 0.000 0.431 12 P HA 0.526 nan 4.420 nan 0.000 0.271 12 P C 0.338 177.633 177.300 -0.009 0.000 1.216 12 P CA 0.433 63.556 63.100 0.038 0.000 0.776 12 P CB 0.744 32.463 31.700 0.032 0.000 0.881 13 G N 1.510 110.292 108.800 -0.029 0.000 2.580 13 G HA2 0.376 4.336 3.960 -0.000 0.000 0.278 13 G HA3 0.376 4.336 3.960 -0.000 0.000 0.278 13 G C -0.819 173.980 174.900 -0.167 0.000 1.212 13 G CA -0.712 44.340 45.100 -0.080 0.000 0.939 13 G HN 0.411 nan 8.290 nan 0.000 0.513 14 K N 0.621 120.843 120.400 -0.296 0.000 2.389 14 K HA 0.329 4.649 4.320 -0.000 0.000 0.261 14 K C -0.642 175.600 176.600 -0.595 0.000 1.014 14 K CA -0.222 55.648 56.287 -0.695 0.000 0.920 14 K CB 1.511 33.422 32.500 -0.981 0.000 1.149 14 K HN 0.609 nan 8.250 nan 0.000 0.444 15 Q N 1.931 121.554 119.800 -0.294 0.000 2.352 15 Q HA 0.227 4.567 4.340 -0.000 0.000 0.270 15 Q C -1.666 174.450 176.000 0.194 0.000 1.006 15 Q CA -0.703 55.108 55.803 0.012 0.000 0.880 15 Q CB 2.014 30.743 28.738 -0.015 0.000 1.392 15 Q HN 0.300 nan 8.270 nan 0.000 0.401 16 V N 3.955 124.000 119.914 0.219 0.000 2.334 16 V HA 0.205 4.325 4.120 -0.000 0.000 0.267 16 V C 0.644 176.791 176.094 0.088 0.000 1.040 16 V CA -0.005 62.383 62.300 0.146 0.000 0.866 16 V CB 0.832 32.722 31.823 0.111 0.000 1.019 16 V HN 1.000 nan 8.190 nan 0.000 0.468 17 T N 5.357 119.954 114.554 0.072 0.000 2.937 17 T HA 0.207 4.557 4.350 -0.000 0.000 0.260 17 T C 0.227 174.956 174.700 0.049 0.000 1.051 17 T CA 0.907 63.038 62.100 0.052 0.000 1.141 17 T CB -0.055 68.839 68.868 0.043 0.000 0.879 17 T HN 0.550 nan 8.240 nan 0.000 0.459 18 L N -1.818 119.437 121.223 0.053 0.000 2.466 18 L HA 0.919 5.259 4.340 -0.000 0.000 0.258 18 L C -1.513 175.395 176.870 0.064 0.000 0.973 18 L CA -1.810 53.066 54.840 0.059 0.000 0.826 18 L CB 1.680 43.771 42.059 0.054 0.000 1.372 18 L HN -0.146 nan 8.230 nan 0.000 0.409 19 A N 0.696 123.561 122.820 0.075 0.000 2.651 19 A HA 0.688 5.008 4.320 -0.000 0.000 0.290 19 A C -1.552 176.084 177.584 0.086 0.000 1.185 19 A CA -0.207 51.867 52.037 0.061 0.000 0.746 19 A CB 0.001 19.016 19.000 0.025 0.000 1.213 19 A HN 0.960 nan 8.150 nan 0.000 0.429 20 H N 2.104 121.171 119.070 -0.005 0.000 2.538 20 H HA 0.630 5.186 4.556 -0.000 0.000 0.353 20 H C -0.878 174.444 175.328 -0.010 0.000 1.109 20 H CA -0.612 55.434 56.048 -0.003 0.000 1.192 20 H CB 1.365 31.130 29.762 0.004 0.000 1.555 20 H HN 0.583 nan 8.280 nan 0.000 0.518 21 L N 6.957 127.957 121.223 -0.370 0.000 2.295 21 L HA 0.469 4.809 4.340 -0.000 0.000 0.285 21 L C -1.199 175.562 176.870 -0.183 0.000 1.035 21 L CA -0.546 54.171 54.840 -0.205 0.000 0.806 21 L CB 0.610 42.560 42.059 -0.181 0.000 1.214 21 L HN 0.792 nan 8.230 nan 0.000 0.426 22 I N 5.511 126.065 120.570 -0.027 0.000 2.521 22 I HA 0.307 4.477 4.170 -0.000 0.000 0.277 22 I C 0.182 176.265 176.117 -0.057 0.000 1.054 22 I CA -0.430 60.880 61.300 0.017 0.000 1.117 22 I CB 1.668 39.733 38.000 0.107 0.000 1.217 22 I HN 0.725 nan 8.210 nan 0.000 0.469 23 A N 4.042 126.780 122.820 -0.137 0.000 2.363 23 A HA 0.496 4.816 4.320 -0.000 0.000 0.270 23 A C 0.103 177.477 177.584 -0.350 0.000 1.121 23 A CA 0.003 51.813 52.037 -0.378 0.000 0.800 23 A CB -0.272 18.406 19.000 -0.537 0.000 1.052 23 A HN 0.938 nan 8.150 nan 0.000 0.493 24 H N -0.117 118.965 119.070 0.021 0.000 2.847 24 H HA -0.116 4.440 4.556 -0.000 0.000 0.336 24 H C -2.243 173.099 175.328 0.023 0.000 1.221 24 H CA 0.273 56.332 56.048 0.018 0.000 1.162 24 H CB -1.524 28.247 29.762 0.014 0.000 1.566 24 H HN 0.602 nan 8.280 nan 0.000 0.430 25 P HA 0.071 nan 4.420 nan 0.000 0.220 25 P C 1.064 178.400 177.300 0.060 0.000 1.152 25 P CA 1.629 64.766 63.100 0.063 0.000 0.812 25 P CB 0.600 32.324 31.700 0.041 0.000 0.792 26 G N 0.164 109.000 108.800 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 -0.058 45.068 45.100 0.043 0.000 0.782 26 G HN 0.213 nan 8.290 nan 0.000 0.625 27 E N -0.114 120.096 120.200 0.017 0.000 2.106 27 E HA -0.155 4.194 4.350 -0.000 0.000 0.192 27 E C 2.018 178.623 176.600 0.007 0.000 0.984 27 E CA 1.609 58.013 56.400 0.007 0.000 0.806 27 E CB -0.012 29.690 29.700 0.003 0.000 0.750 27 E HN 0.679 nan 8.360 nan 0.000 0.458 28 E N 0.234 120.441 120.200 0.010 0.000 2.031 28 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 28 E C 2.246 178.854 176.600 0.013 0.000 0.994 28 E CA 1.211 57.617 56.400 0.010 0.000 0.800 28 E CB -0.188 29.518 29.700 0.010 0.000 0.752 28 E HN 0.263 nan 8.360 nan 0.000 0.447 29 L N 0.964 122.199 121.223 0.020 0.000 2.012 29 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 29 L C 2.337 179.225 176.870 0.029 0.000 1.073 29 L CA 2.299 57.155 54.840 0.026 0.000 0.748 29 L CB -0.875 41.203 42.059 0.033 0.000 0.891 29 L HN 0.261 nan 8.230 nan 0.000 0.431 30 A N -0.770 122.063 122.820 0.021 0.000 1.908 30 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 30 A C 2.470 180.060 177.584 0.010 0.000 1.181 30 A CA 2.182 54.226 52.037 0.012 0.000 0.627 30 A CB -0.640 18.355 19.000 -0.009 0.000 0.818 30 A HN 0.502 nan 8.150 nan 0.000 0.445 31 K N -0.621 119.782 120.400 0.005 0.000 2.026 31 K HA -0.155 4.164 4.320 -0.000 0.000 0.208 31 K C 2.034 178.639 176.600 0.009 0.000 1.048 31 K CA 1.389 57.677 56.287 0.002 0.000 0.929 31 K CB -0.079 32.420 32.500 -0.001 0.000 0.713 31 K HN 0.195 nan 8.250 nan 0.000 0.439 32 K N 0.734 121.142 120.400 0.013 0.000 2.032 32 K HA -0.136 4.183 4.320 -0.000 0.000 0.209 32 K C 2.061 178.677 176.600 0.026 0.000 1.048 32 K CA 1.370 57.665 56.287 0.014 0.000 0.927 32 K CB -0.329 32.181 32.500 0.016 0.000 0.712 32 K HN 0.291 nan 8.250 nan 0.000 0.441 33 I N -0.069 120.535 120.570 0.057 0.000 2.546 33 I HA -0.114 4.056 4.170 -0.000 0.000 0.255 33 I C 0.877 177.083 176.117 0.149 0.000 1.163 33 I CA 0.854 62.227 61.300 0.122 0.000 1.457 33 I CB -0.190 37.901 38.000 0.151 0.000 1.092 33 I HN 0.374 nan 8.210 nan 0.000 0.434 34 G N 1.835 110.685 108.800 0.083 0.000 2.204 34 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.244 34 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.244 34 G C -0.006 174.952 174.900 0.096 0.000 1.062 34 G CA 0.165 45.309 45.100 0.074 0.000 0.798 34 G HN 0.353 nan 8.290 nan 0.000 0.496 35 V N -3.776 116.154 119.914 0.026 0.000 3.074 35 V HA 0.969 5.089 4.120 -0.000 0.000 0.314 35 V C -2.173 173.807 176.094 -0.190 0.000 1.117 35 V CA -2.822 59.418 62.300 -0.099 0.000 1.014 35 V CB 1.716 33.489 31.823 -0.084 0.000 1.057 35 V HN 0.078 nan 8.190 nan 0.000 0.438 36 P HA 0.273 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 0.231 63.154 63.100 -0.296 0.000 0.780 36 P CB 0.324 31.753 31.700 -0.452 0.000 0.898 37 D N 0.999 121.335 120.400 -0.106 0.000 2.354 37 D HA 0.428 5.068 4.640 -0.000 0.000 0.247 37 D C 0.364 176.639 176.300 -0.043 0.000 1.138 37 D CA 0.582 54.549 54.000 -0.056 0.000 0.958 37 D CB 0.265 41.047 40.800 -0.030 0.000 1.144 37 D HN 0.468 nan 8.370 nan 0.000 0.458 38 A N -0.282 122.533 122.820 -0.008 0.000 2.945 38 A HA -0.069 4.251 4.320 -0.000 0.000 0.251 38 A C 0.190 177.782 177.584 0.014 0.000 1.355 38 A CA 1.064 53.109 52.037 0.014 0.000 0.905 38 A CB -2.461 16.545 19.000 0.009 0.000 1.104 38 A HN 1.108 nan 8.150 nan 0.000 0.733 39 V N -4.372 115.543 119.914 0.002 0.000 2.962 39 V HA 0.992 5.112 4.120 -0.000 0.000 0.313 39 V C 0.480 176.578 176.094 0.006 0.000 1.099 39 V CA -0.607 61.708 62.300 0.025 0.000 0.971 39 V CB 1.428 33.299 31.823 0.080 0.000 1.028 39 V HN 1.964 nan 8.190 nan 0.000 0.430 40 A N 3.547 126.362 122.820 -0.008 0.000 2.327 40 A HA 0.803 5.123 4.320 -0.000 0.000 0.255 40 A C -0.207 177.394 177.584 0.028 0.000 1.099 40 A CA -0.354 51.657 52.037 -0.043 0.000 0.801 40 A CB 0.189 19.142 19.000 -0.079 0.000 1.062 40 A HN 0.988 nan 8.150 nan 0.000 0.496 41 I N -0.293 120.284 120.570 0.012 0.000 2.619 41 I HA 0.487 4.657 4.170 -0.000 0.000 0.292 41 I C 0.321 176.451 176.117 0.021 0.000 1.100 41 I CA -0.437 60.889 61.300 0.043 0.000 1.043 41 I CB 2.426 40.456 38.000 0.051 0.000 1.239 41 I HN 0.758 nan 8.210 nan 0.000 0.420 42 G N 6.821 115.627 108.800 0.009 0.000 2.416 42 G HA2 0.773 4.732 3.960 -0.000 0.000 0.324 42 G HA3 0.773 4.732 3.960 -0.000 0.000 0.324 42 G C -1.039 173.855 174.900 -0.011 0.000 1.194 42 G CA -0.359 44.737 45.100 -0.006 0.000 0.922 42 G HN 0.439 nan 8.290 nan 0.000 0.467 43 I N 1.990 122.577 120.570 0.029 0.000 2.466 43 I HA 0.433 4.603 4.170 -0.000 0.000 0.289 43 I C -0.255 175.882 176.117 0.034 0.000 1.026 43 I CA -0.473 60.842 61.300 0.025 0.000 1.078 43 I CB 2.164 40.204 38.000 0.066 0.000 1.249 43 I HN 0.186 nan 8.210 nan 0.000 0.429 44 M N 4.977 124.583 119.600 0.010 0.000 2.393 44 M HA 0.405 4.885 4.480 -0.000 0.000 0.299 44 M C -0.456 175.866 176.300 0.037 0.000 1.103 44 M CA -0.672 54.642 55.300 0.023 0.000 0.910 44 M CB 2.614 35.215 32.600 0.002 0.000 1.659 44 M HN 0.563 nan 8.290 nan 0.000 0.445 45 T N 2.121 116.705 114.554 0.050 0.000 2.794 45 T HA 0.842 5.191 4.350 -0.000 0.000 0.280 45 T C -0.886 173.856 174.700 0.070 0.000 0.987 45 T CA -0.634 61.502 62.100 0.060 0.000 0.993 45 T CB 0.784 69.686 68.868 0.057 0.000 0.939 45 T HN 0.623 nan 8.240 nan 0.000 0.449 46 L N 2.604 123.875 121.223 0.080 0.000 2.388 46 L HA 0.707 5.047 4.340 -0.000 0.000 0.264 46 L C -0.250 176.687 176.870 0.112 0.000 0.998 46 L CA -0.927 53.981 54.840 0.113 0.000 0.817 46 L CB 2.856 44.977 42.059 0.102 0.000 1.338 46 L HN 0.727 nan 8.230 nan 0.000 0.414 47 T N 1.871 116.505 114.554 0.133 0.000 2.881 47 T HA 0.471 4.821 4.350 -0.000 0.000 0.290 47 T C -2.710 172.026 174.700 0.060 0.000 1.000 47 T CA -1.161 60.983 62.100 0.074 0.000 0.978 47 T CB 2.325 71.209 68.868 0.027 0.000 0.997 47 T HN 0.289 nan 8.240 nan 0.000 0.443 48 P HA 0.213 nan 4.420 nan 0.000 0.277 48 P C 1.163 178.504 177.300 0.069 0.000 1.276 48 P CA -0.281 62.852 63.100 0.055 0.000 0.788 48 P CB 0.473 32.199 31.700 0.043 0.000 1.114 49 G N 0.261 109.090 108.800 0.048 0.000 2.450 49 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.220 49 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.220 49 G C 1.141 176.038 174.900 -0.004 0.000 1.130 49 G CA 0.653 45.772 45.100 0.032 0.000 0.760 49 G HN 0.455 nan 8.290 nan 0.000 0.557 50 E N 0.300 120.493 120.200 -0.012 0.000 2.409 50 E HA 0.002 4.352 4.350 -0.000 0.000 0.198 50 E C 2.591 179.190 176.600 -0.001 0.000 1.024 50 E CA 0.887 57.267 56.400 -0.032 0.000 0.861 50 E CB -0.335 29.349 29.700 -0.026 0.000 0.788 50 E HN 0.332 nan 8.360 nan 0.000 0.521 51 T N 0.141 114.721 114.554 0.044 0.000 2.929 51 T HA -0.157 4.193 4.350 -0.000 0.000 0.271 51 T C 1.902 176.597 174.700 -0.009 0.000 1.085 51 T CA 0.997 63.124 62.100 0.046 0.000 1.125 51 T CB -0.211 68.742 68.868 0.142 0.000 0.874 51 T HN 0.302 nan 8.240 nan 0.000 0.494 52 A N 1.495 124.314 122.820 -0.002 0.000 1.972 52 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 52 A C 2.257 179.823 177.584 -0.031 0.000 1.169 52 A CA 1.358 53.388 52.037 -0.012 0.000 0.635 52 A CB -0.641 18.365 19.000 0.010 0.000 0.810 52 A HN 0.514 nan 8.150 nan 0.000 0.446 53 M N -0.802 118.776 119.600 -0.036 0.000 2.200 53 M HA 0.016 4.496 4.480 -0.000 0.000 0.265 53 M C 1.972 178.243 176.300 -0.048 0.000 1.066 53 M CA 1.263 56.539 55.300 -0.041 0.000 1.127 53 M CB -0.453 32.121 32.600 -0.043 0.000 1.379 53 M HN 0.348 nan 8.290 nan 0.000 0.420 54 I N 0.425 120.963 120.570 -0.053 0.000 2.202 54 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 54 I C 2.789 178.854 176.117 -0.088 0.000 1.091 54 I CA 1.232 62.490 61.300 -0.070 0.000 1.368 54 I CB -0.684 37.267 38.000 -0.083 0.000 1.058 54 I HN 0.247 nan 8.210 nan 0.000 0.410 55 A N 1.139 123.903 122.820 -0.094 0.000 1.933 55 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 55 A C 2.442 179.977 177.584 -0.082 0.000 1.175 55 A CA 1.827 53.806 52.037 -0.097 0.000 0.628 55 A CB -1.427 17.520 19.000 -0.088 0.000 0.814 55 A HN 0.469 nan 8.150 nan 0.000 0.444 56 G N -0.008 108.750 108.800 -0.071 0.000 2.446 56 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.217 56 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.217 56 G C 1.314 176.167 174.900 -0.078 0.000 1.168 56 G CA 1.529 46.585 45.100 -0.072 0.000 0.771 56 G HN 0.564 nan 8.290 nan 0.000 0.551 57 D N 0.395 120.752 120.400 -0.071 0.000 2.092 57 D HA -0.113 4.527 4.640 -0.000 0.000 0.193 57 D C 2.638 178.894 176.300 -0.074 0.000 0.994 57 D CA 0.934 54.893 54.000 -0.069 0.000 0.828 57 D CB -0.378 40.386 40.800 -0.060 0.000 0.963 57 D HN 0.298 nan 8.370 nan 0.000 0.450 58 L N 0.116 121.293 121.223 -0.076 0.000 1.990 58 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 58 L C 2.708 179.532 176.870 -0.076 0.000 1.072 58 L CA 1.511 56.306 54.840 -0.076 0.000 0.755 58 L CB -0.854 41.154 42.059 -0.085 0.000 0.889 58 L HN 0.107 nan 8.230 nan 0.000 0.432 59 A N 0.105 122.875 122.820 -0.082 0.000 1.877 59 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 59 A C 2.268 179.796 177.584 -0.094 0.000 1.186 59 A CA 1.488 53.474 52.037 -0.085 0.000 0.620 59 A CB -0.785 18.161 19.000 -0.090 0.000 0.822 59 A HN 0.372 nan 8.150 nan 0.000 0.443 60 L N -0.920 120.239 121.223 -0.107 0.000 2.079 60 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 60 L C 2.433 179.244 176.870 -0.099 0.000 1.081 60 L CA 1.798 56.562 54.840 -0.125 0.000 0.752 60 L CB -0.384 41.594 42.059 -0.135 0.000 0.896 60 L HN 0.383 nan 8.230 nan 0.000 0.433 61 K N -0.605 119.747 120.400 -0.080 0.000 2.365 61 K HA 0.039 4.358 4.320 -0.000 0.000 0.197 61 K C 2.001 178.568 176.600 -0.055 0.000 1.042 61 K CA 0.730 56.978 56.287 -0.064 0.000 0.987 61 K CB 0.103 32.569 32.500 -0.057 0.000 0.779 61 K HN 0.251 nan 8.250 nan 0.000 0.484 62 A N 1.060 123.844 122.820 -0.059 0.000 1.984 62 A HA 0.335 4.655 4.320 -0.000 0.000 0.214 62 A C 0.892 178.449 177.584 -0.045 0.000 1.173 62 A CA 0.913 52.920 52.037 -0.050 0.000 0.673 62 A CB 0.210 19.178 19.000 -0.052 0.000 0.830 62 A HN 0.240 nan 8.150 nan 0.000 0.453 63 A N -1.130 121.660 122.820 -0.051 0.000 2.557 63 A HA 0.525 4.845 4.320 -0.000 0.000 0.292 63 A C -1.715 175.843 177.584 -0.044 0.000 1.139 63 A CA -0.231 51.781 52.037 -0.042 0.000 0.665 63 A CB 0.149 19.125 19.000 -0.040 0.000 1.285 63 A HN -0.052 nan 8.150 nan 0.000 0.433 64 D N 1.098 121.482 120.400 -0.026 0.000 2.558 64 D HA 0.410 5.050 4.640 -0.000 0.000 0.221 64 D C 0.022 176.326 176.300 0.007 0.000 1.143 64 D CA 0.428 54.425 54.000 -0.004 0.000 1.010 64 D CB -0.430 40.378 40.800 0.014 0.000 1.068 64 D HN 0.753 nan 8.370 nan 0.000 0.511 65 V N -0.311 119.582 119.914 -0.035 0.000 3.158 65 V HA 0.666 4.786 4.120 -0.000 0.000 0.315 65 V C -0.274 175.744 176.094 -0.127 0.000 1.148 65 V CA -0.801 61.452 62.300 -0.077 0.000 1.042 65 V CB 2.245 33.995 31.823 -0.122 0.000 1.101 65 V HN 0.320 nan 8.190 nan 0.000 0.448 66 H N 0.069 118.810 119.070 -0.549 0.000 2.895 66 H HA 0.551 5.107 4.556 -0.000 0.000 0.373 66 H C -1.133 173.866 175.328 -0.548 0.000 1.174 66 H CA -0.721 54.967 56.048 -0.601 0.000 1.144 66 H CB 2.570 31.837 29.762 -0.824 0.000 1.793 66 H HN 0.596 nan 8.280 nan 0.000 0.551 67 I N 2.291 122.762 120.570 -0.165 0.000 2.347 67 I HA 0.002 4.172 4.170 -0.000 0.000 0.294 67 I C 1.527 177.739 176.117 0.158 0.000 1.090 67 I CA 0.173 61.446 61.300 -0.044 0.000 1.314 67 I CB 0.968 38.951 38.000 -0.027 0.000 1.423 67 I HN 0.806 nan 8.210 nan 0.000 0.503 68 G N 7.504 116.433 108.800 0.215 0.000 2.433 68 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.216 68 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.216 68 G C 0.301 175.367 174.900 0.275 0.000 1.186 68 G CA 0.747 46.035 45.100 0.313 0.000 0.779 68 G HN 0.657 nan 8.290 nan 0.000 0.543 69 F N -3.059 116.966 119.950 0.124 0.000 2.741 69 F HA 0.711 5.238 4.527 -0.000 0.000 0.311 69 F C -1.587 174.254 175.800 0.068 0.000 1.149 69 F CA -1.594 56.459 58.000 0.088 0.000 0.930 69 F CB 1.486 40.533 39.000 0.079 0.000 1.312 69 F HN 0.043 nan 8.300 nan 0.000 0.450 70 L N 2.179 123.600 121.223 0.330 0.000 2.406 70 L HA 0.499 4.839 4.340 -0.000 0.000 0.272 70 L C -1.771 175.253 176.870 0.257 0.000 0.980 70 L CA -0.376 54.579 54.840 0.192 0.000 0.831 70 L CB 1.544 43.653 42.059 0.083 0.000 1.253 70 L HN 0.810 nan 8.230 nan 0.000 0.406 71 D N 4.367 124.920 120.400 0.255 0.000 2.464 71 D HA 0.196 4.836 4.640 -0.000 0.000 0.243 71 D C 0.874 177.244 176.300 0.117 0.000 1.104 71 D CA -0.480 53.672 54.000 0.253 0.000 0.883 71 D CB 1.128 42.117 40.800 0.314 0.000 1.050 71 D HN 0.651 nan 8.370 nan 0.000 0.524 72 R N 2.184 122.640 120.500 -0.075 0.000 2.323 72 R HA 0.045 4.385 4.340 -0.000 0.000 0.198 72 R C 0.352 176.428 176.300 -0.374 0.000 0.988 72 R CA 0.631 56.572 56.100 -0.266 0.000 1.041 72 R CB -0.223 29.837 30.300 -0.399 0.000 0.926 72 R HN 0.213 nan 8.270 nan 0.000 0.476 73 F N 0.891 120.870 119.950 0.048 0.000 2.298 73 F HA 0.085 4.612 4.527 -0.000 0.000 0.282 73 F C 2.712 178.535 175.800 0.039 0.000 1.045 73 F CA 0.853 58.875 58.000 0.037 0.000 1.280 73 F CB -0.395 38.620 39.000 0.026 0.000 1.114 73 F HN 0.087 nan 8.300 nan 0.000 0.546 74 S N -0.399 115.456 115.700 0.258 0.000 2.461 74 S HA 0.267 4.737 4.470 -0.000 0.000 0.228 74 S C 1.799 176.471 174.600 0.120 0.000 1.005 74 S CA 0.614 58.909 58.200 0.158 0.000 0.942 74 S CB -0.261 63.025 63.200 0.143 0.000 0.776 74 S HN 0.699 nan 8.310 nan 0.000 0.514 75 G N 0.841 109.710 108.800 0.115 0.000 2.132 75 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.234 75 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.234 75 G C 0.138 175.095 174.900 0.095 0.000 0.989 75 G CA -0.075 45.077 45.100 0.086 0.000 0.676 75 G HN 1.217 nan 8.290 nan 0.000 0.522 76 A N -0.520 122.383 122.820 0.137 0.000 2.340 76 A HA 0.860 5.180 4.320 -0.000 0.000 0.268 76 A C -0.182 177.466 177.584 0.106 0.000 1.100 76 A CA 0.218 52.347 52.037 0.152 0.000 0.803 76 A CB 1.285 20.449 19.000 0.273 0.000 1.043 76 A HN 1.666 nan 8.150 nan 0.000 0.488 77 L N 2.658 123.878 121.223 -0.005 0.000 2.476 77 L HA 0.626 4.966 4.340 -0.000 0.000 0.269 77 L C -1.404 175.307 176.870 -0.266 0.000 0.965 77 L CA -0.190 54.576 54.840 -0.123 0.000 0.845 77 L CB 2.114 44.131 42.059 -0.071 0.000 1.259 77 L HN 0.408 nan 8.230 nan 0.000 0.403 78 V N 6.273 125.858 119.914 -0.548 0.000 2.409 78 V HA 0.564 4.684 4.120 -0.000 0.000 0.291 78 V C 0.152 176.090 176.094 -0.260 0.000 1.020 78 V CA -0.424 61.587 62.300 -0.482 0.000 0.848 78 V CB 1.524 32.848 31.823 -0.831 0.000 0.990 78 V HN 0.762 nan 8.190 nan 0.000 0.430 79 I N 3.283 123.780 120.570 -0.121 0.000 2.982 79 I HA 0.912 5.082 4.170 -0.000 0.000 0.312 79 I C -0.828 175.316 176.117 0.044 0.000 1.041 79 I CA -0.919 60.333 61.300 -0.080 0.000 1.053 79 I CB 2.271 40.199 38.000 -0.121 0.000 1.248 79 I HN 0.685 nan 8.210 nan 0.000 0.471 80 Y N 0.860 121.151 120.300 -0.015 0.000 2.655 80 Y HA 0.981 5.530 4.550 -0.000 0.000 0.336 80 Y C -0.218 175.683 175.900 0.003 0.000 1.154 80 Y CA -0.408 57.683 58.100 -0.014 0.000 1.055 80 Y CB 1.142 39.595 38.460 -0.013 0.000 1.295 80 Y HN 1.120 nan 8.280 nan 0.000 0.465 81 G N 0.299 109.205 108.800 0.176 0.000 2.339 81 G HA2 0.386 4.346 3.960 -0.000 0.000 0.275 81 G HA3 0.386 4.346 3.960 -0.000 0.000 0.275 81 G C -1.117 173.810 174.900 0.046 0.000 1.323 81 G CA -0.563 44.581 45.100 0.073 0.000 0.927 81 G HN 1.419 nan 8.290 nan 0.000 0.486 82 S N -0.606 115.103 115.700 0.015 0.000 2.576 82 S HA 0.344 4.814 4.470 -0.000 0.000 0.272 82 S C 1.654 176.241 174.600 -0.022 0.000 1.352 82 S CA 0.331 58.530 58.200 -0.002 0.000 1.021 82 S CB 1.447 64.646 63.200 -0.001 0.000 0.887 82 S HN 1.495 nan 8.310 nan 0.000 0.542 83 V N 3.121 123.011 119.914 -0.041 0.000 2.332 83 V HA -0.117 4.003 4.120 -0.000 0.000 0.248 83 V C 2.701 178.769 176.094 -0.043 0.000 1.055 83 V CA 2.413 64.676 62.300 -0.062 0.000 1.038 83 V CB -1.792 29.984 31.823 -0.079 0.000 0.651 83 V HN 1.064 nan 8.190 nan 0.000 0.450 84 G N -0.746 108.037 108.800 -0.028 0.000 2.394 84 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.215 84 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.215 84 G C 1.768 176.652 174.900 -0.027 0.000 1.165 84 G CA 0.934 46.019 45.100 -0.024 0.000 0.784 84 G HN 0.602 nan 8.290 nan 0.000 0.535 85 A N 0.235 123.040 122.820 -0.024 0.000 1.877 85 A HA 0.077 4.397 4.320 -0.000 0.000 0.216 85 A C 2.595 180.156 177.584 -0.038 0.000 1.186 85 A CA 1.816 53.836 52.037 -0.027 0.000 0.620 85 A CB -0.714 18.273 19.000 -0.021 0.000 0.822 85 A HN 0.242 nan 8.150 nan 0.000 0.443 86 V N 0.094 119.985 119.914 -0.038 0.000 2.343 86 V HA -0.274 3.845 4.120 -0.000 0.000 0.247 86 V C 2.531 178.596 176.094 -0.048 0.000 1.051 86 V CA 2.343 64.616 62.300 -0.044 0.000 1.036 86 V CB -0.696 31.105 31.823 -0.036 0.000 0.654 86 V HN 0.769 nan 8.190 nan 0.000 0.451 87 E N 0.049 120.221 120.200 -0.048 0.000 2.077 87 E HA -0.300 4.049 4.350 -0.000 0.000 0.193 87 E C 2.194 178.769 176.600 -0.043 0.000 0.989 87 E CA 1.659 58.029 56.400 -0.050 0.000 0.800 87 E CB 0.010 29.681 29.700 -0.048 0.000 0.746 87 E HN 0.681 nan 8.360 nan 0.000 0.452 88 E N 0.540 120.716 120.200 -0.039 0.000 2.047 88 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 88 E C 1.808 178.383 176.600 -0.041 0.000 0.987 88 E CA 1.526 57.905 56.400 -0.036 0.000 0.799 88 E CB -0.389 29.292 29.700 -0.032 0.000 0.752 88 E HN 0.299 nan 8.360 nan 0.000 0.449 89 A N 0.914 123.707 122.820 -0.047 0.000 1.892 89 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 89 A C 2.364 179.916 177.584 -0.054 0.000 1.188 89 A CA 1.806 53.810 52.037 -0.055 0.000 0.631 89 A CB -0.957 18.004 19.000 -0.064 0.000 0.822 89 A HN 0.372 nan 8.150 nan 0.000 0.447 90 L N -0.594 120.599 121.223 -0.049 0.000 1.994 90 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 90 L C 3.028 179.874 176.870 -0.039 0.000 1.071 90 L CA 1.701 56.515 54.840 -0.044 0.000 0.745 90 L CB -0.631 41.403 42.059 -0.042 0.000 0.892 90 L HN 0.591 nan 8.230 nan 0.000 0.431 91 S N -0.672 115.006 115.700 -0.037 0.000 2.359 91 S HA -0.269 4.200 4.470 -0.000 0.000 0.223 91 S C 2.050 176.630 174.600 -0.033 0.000 1.039 91 S CA 1.503 59.684 58.200 -0.032 0.000 1.042 91 S CB -0.196 62.986 63.200 -0.030 0.000 0.915 91 S HN 0.377 nan 8.310 nan 0.000 0.439 92 Q N 0.419 120.196 119.800 -0.038 0.000 2.084 92 Q HA -0.056 4.283 4.340 -0.000 0.000 0.202 92 Q C 2.495 178.465 176.000 -0.050 0.000 0.978 92 Q CA 2.006 57.785 55.803 -0.041 0.000 0.844 92 Q CB -1.431 27.281 28.738 -0.043 0.000 0.898 92 Q HN 0.672 nan 8.270 nan 0.000 0.426 93 T N 0.951 115.471 114.554 -0.057 0.000 2.821 93 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 93 T C 2.119 176.772 174.700 -0.078 0.000 1.046 93 T CA 1.167 63.223 62.100 -0.072 0.000 1.139 93 T CB -0.171 68.653 68.868 -0.073 0.000 0.871 93 T HN 0.026 nan 8.240 nan 0.000 0.454 94 V N 2.405 122.286 119.914 -0.055 0.000 2.261 94 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 94 V C 2.829 178.899 176.094 -0.041 0.000 1.047 94 V CA 2.080 64.355 62.300 -0.043 0.000 1.015 94 V CB -1.053 30.759 31.823 -0.018 0.000 0.642 94 V HN 0.624 nan 8.190 nan 0.000 0.446 95 S N 1.073 116.753 115.700 -0.034 0.000 2.382 95 S HA -0.125 4.345 4.470 -0.000 0.000 0.228 95 S C 2.128 176.705 174.600 -0.038 0.000 1.027 95 S CA 1.370 59.554 58.200 -0.026 0.000 0.991 95 S CB -1.136 62.051 63.200 -0.022 0.000 0.823 95 S HN 0.570 nan 8.310 nan 0.000 0.469 96 G N 1.992 110.758 108.800 -0.056 0.000 2.442 96 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.219 96 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.219 96 G C 1.433 176.274 174.900 -0.098 0.000 1.141 96 G CA 0.938 45.997 45.100 -0.069 0.000 0.763 96 G HN 0.504 nan 8.290 nan 0.000 0.554 97 L N 0.551 121.686 121.223 -0.148 0.000 2.072 97 L HA 0.069 4.409 4.340 -0.000 0.000 0.205 97 L C 3.151 179.952 176.870 -0.115 0.000 1.079 97 L CA 0.972 55.649 54.840 -0.272 0.000 0.752 97 L CB -0.586 41.189 42.059 -0.473 0.000 0.906 97 L HN 0.315 nan 8.230 nan 0.000 0.436 98 G N -0.604 108.185 108.800 -0.018 0.000 2.443 98 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.219 98 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.219 98 G C 1.752 176.676 174.900 0.039 0.000 1.131 98 G CA 0.424 45.560 45.100 0.059 0.000 0.775 98 G HN 0.225 nan 8.290 nan 0.000 0.547 99 R N -0.320 120.182 120.500 0.004 0.000 2.048 99 R HA 0.208 4.548 4.340 -0.000 0.000 0.224 99 R C 2.525 178.829 176.300 0.005 0.000 1.163 99 R CA 0.575 56.677 56.100 0.003 0.000 0.956 99 R CB -0.353 29.940 30.300 -0.011 0.000 0.849 99 R HN 0.320 nan 8.270 nan 0.000 0.435 100 L N 0.409 121.625 121.223 -0.013 0.000 2.093 100 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 100 L C 1.609 178.492 176.870 0.022 0.000 1.085 100 L CA 1.089 55.924 54.840 -0.009 0.000 0.755 100 L CB -0.003 42.034 42.059 -0.035 0.000 0.904 100 L HN 0.277 nan 8.230 nan 0.000 0.435 101 L N -1.711 119.542 121.223 0.050 0.000 2.966 101 L HA 0.202 4.542 4.340 -0.000 0.000 0.262 101 L C 0.317 177.330 176.870 0.239 0.000 1.165 101 L CA -0.176 54.758 54.840 0.157 0.000 0.978 101 L CB 0.232 42.417 42.059 0.210 0.000 1.337 101 L HN 0.162 nan 8.230 nan 0.000 0.563 102 N N 0.401 119.200 118.700 0.165 0.000 2.738 102 N HA -0.281 4.459 4.740 -0.000 0.000 0.249 102 N C -0.404 175.218 175.510 0.186 0.000 1.047 102 N CA 0.525 53.656 53.050 0.135 0.000 0.707 102 N CB -1.458 37.074 38.487 0.074 0.000 0.937 102 N HN 0.362 nan 8.380 nan 0.000 0.545 103 Y N -0.113 120.187 120.300 -0.000 0.000 2.357 103 Y HA 0.121 4.671 4.550 -0.000 0.000 0.340 103 Y C 1.547 177.449 175.900 0.003 0.000 1.260 103 Y CA -0.124 57.977 58.100 0.002 0.000 1.425 103 Y CB 0.707 39.168 38.460 0.001 0.000 1.326 103 Y HN 0.026 nan 8.280 nan 0.000 0.580 104 T N 4.719 119.317 114.554 0.074 0.000 2.814 104 T HA 0.290 4.640 4.350 -0.000 0.000 0.297 104 T C -0.382 174.380 174.700 0.103 0.000 0.956 104 T CA -0.367 61.767 62.100 0.058 0.000 1.123 104 T CB -0.104 68.769 68.868 0.008 0.000 0.902 104 T HN 0.241 nan 8.240 nan 0.000 0.528 105 L N 3.155 124.427 121.223 0.080 0.000 2.347 105 L HA 0.784 5.123 4.340 -0.000 0.000 0.268 105 L C 0.553 177.454 176.870 0.051 0.000 1.019 105 L CA -0.697 54.187 54.840 0.074 0.000 0.806 105 L CB 1.008 43.102 42.059 0.058 0.000 1.339 105 L HN 0.842 nan 8.230 nan 0.000 0.463 106 C N -3.091 116.236 119.300 0.045 0.000 3.235 106 C HA 0.734 5.194 4.460 -0.000 0.000 0.351 106 C C -0.655 174.352 174.990 0.030 0.000 1.520 106 C CA -0.898 58.143 59.018 0.038 0.000 1.474 106 C CB 1.601 29.367 27.740 0.043 0.000 2.019 106 C HN 0.697 nan 8.230 nan 0.000 0.446 107 E N 0.989 121.207 120.200 0.029 0.000 2.313 107 E HA 0.283 4.633 4.350 -0.000 0.000 0.272 107 E C -0.487 176.127 176.600 0.024 0.000 1.038 107 E CA -0.177 56.237 56.400 0.023 0.000 0.863 107 E CB 1.357 31.071 29.700 0.023 0.000 1.060 107 E HN 0.812 nan 8.360 nan 0.000 0.402 108 M N 2.010 121.615 119.600 0.008 0.000 2.233 108 M HA 0.131 4.611 4.480 -0.000 0.000 0.350 108 M C -0.344 175.946 176.300 -0.016 0.000 1.176 108 M CA 0.199 55.495 55.300 -0.005 0.000 1.150 108 M CB 0.513 33.098 32.600 -0.025 0.000 1.530 108 M HN 0.544 nan 8.290 nan 0.000 0.459 109 T N 2.091 116.620 114.554 -0.042 0.000 2.901 109 T HA 0.773 5.123 4.350 -0.000 0.000 0.293 109 T C -1.354 173.101 174.700 -0.409 0.000 1.084 109 T CA -1.146 60.903 62.100 -0.085 0.000 1.008 109 T CB 1.899 70.857 68.868 0.150 0.000 1.170 109 T HN 0.725 nan 8.240 nan 0.000 0.509 110 K N 0.318 120.477 120.400 -0.401 0.000 2.527 110 K HA 0.666 4.986 4.320 -0.000 0.000 0.260 110 K C -1.589 174.890 176.600 -0.202 0.000 0.937 110 K CA -0.861 55.159 56.287 -0.444 0.000 0.826 110 K CB 2.167 34.544 32.500 -0.204 0.000 1.359 110 K HN 0.541 nan 8.250 nan 0.000 0.434 111 S N 1.897 117.534 115.700 -0.104 0.000 2.519 111 S HA 0.639 5.109 4.470 -0.000 0.000 0.309 111 S C -0.617 174.015 174.600 0.053 0.000 1.100 111 S CA -0.807 57.441 58.200 0.080 0.000 1.059 111 S CB 0.695 64.033 63.200 0.230 0.000 1.008 111 S HN 0.456 nan 8.310 nan 0.000 0.478 112 L N 2.299 123.566 121.223 0.074 0.000 2.371 112 L HA 0.769 5.109 4.340 -0.000 0.000 0.262 112 L C -0.204 176.748 176.870 0.137 0.000 1.006 112 L CA -0.871 54.042 54.840 0.120 0.000 0.818 112 L CB 1.446 43.560 42.059 0.091 0.000 1.354 112 L HN 0.556 nan 8.230 nan 0.000 0.415 113 E N 0.000 120.324 120.200 0.206 0.000 2.725 113 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 113 E CA 0.000 56.442 56.400 0.070 0.000 0.976 113 E CB 0.000 29.723 29.700 0.038 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440