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_t 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 1.274 121.477 120.200 0.005 0.000 2.272 4 E HA 0.358 4.708 4.350 -0.000 0.000 0.269 4 E C -1.370 175.235 176.600 0.007 0.000 0.877 4 E CA -0.658 55.746 56.400 0.006 0.000 0.755 4 E CB 2.208 31.911 29.700 0.006 0.000 1.192 4 E HN 0.211 nan 8.360 nan 0.000 0.422 5 R N 2.802 123.306 120.500 0.008 0.000 2.295 5 R HA 0.474 4.814 4.340 -0.000 0.000 0.324 5 R C -0.406 175.900 176.300 0.010 0.000 0.968 5 R CA -0.672 55.434 56.100 0.010 0.000 0.837 5 R CB 0.956 31.261 30.300 0.009 0.000 1.133 5 R HN 0.323 nan 8.270 nan 0.000 0.450 6 I N 4.706 125.284 120.570 0.014 0.000 2.509 6 I HA 0.384 4.554 4.170 -0.000 0.000 0.293 6 I C 0.371 176.500 176.117 0.020 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 0.533 nan 8.210 nan 0.000 0.430 7 I N 5.133 125.713 120.570 0.017 0.000 2.428 7 I HA 0.234 4.404 4.170 -0.000 0.000 0.289 7 I C 0.006 176.137 176.117 0.023 0.000 1.019 7 I CA -0.363 60.949 61.300 0.020 0.000 1.351 7 I CB 0.685 38.690 38.000 0.008 0.000 1.412 7 I HN 0.460 nan 8.210 nan 0.000 0.513 8 Q N 6.200 126.025 119.800 0.042 0.000 2.337 8 Q HA 0.304 4.644 4.340 -0.000 0.000 0.264 8 Q C -1.203 174.828 176.000 0.051 0.000 1.007 8 Q CA -0.550 55.287 55.803 0.056 0.000 0.727 8 Q CB 1.956 30.747 28.738 0.089 0.000 1.256 8 Q HN 0.524 nan 8.270 nan 0.000 0.467 9 E N 3.268 123.451 120.200 -0.027 0.000 2.166 9 E HA 0.117 4.467 4.350 -0.000 0.000 0.279 9 E C -0.637 175.904 176.600 -0.099 0.000 1.095 9 E CA -0.162 56.146 56.400 -0.153 0.000 0.888 9 E CB 0.196 29.810 29.700 -0.143 0.000 1.041 9 E HN 0.349 nan 8.360 nan 0.000 0.414 10 F N 1.531 121.480 119.950 -0.002 0.000 2.385 10 F HA 0.547 5.073 4.527 -0.000 0.000 0.336 10 F C -0.059 175.739 175.800 -0.004 0.000 1.100 10 F CA -1.206 56.792 58.000 -0.002 0.000 1.116 10 F CB 0.574 39.574 39.000 0.000 0.000 1.166 10 F HN 0.066 nan 8.300 nan 0.000 0.511 11 V N -0.049 119.980 119.914 0.191 0.000 3.087 11 V HA 0.696 4.816 4.120 -0.000 0.000 0.306 11 V C -2.753 173.403 176.094 0.102 0.000 1.187 11 V CA -2.092 60.277 62.300 0.115 0.000 0.999 11 V CB 1.077 32.916 31.823 0.025 0.000 1.049 11 V HN 0.757 nan 8.190 nan 0.000 0.431 12 P HA 0.515 nan 4.420 nan 0.000 0.271 12 P C 0.345 177.640 177.300 -0.009 0.000 1.216 12 P CA 0.457 63.579 63.100 0.037 0.000 0.776 12 P CB 0.711 32.430 31.700 0.032 0.000 0.881 13 G N 1.534 110.316 108.800 -0.030 0.000 2.580 13 G HA2 0.379 4.339 3.960 -0.000 0.000 0.278 13 G HA3 0.379 4.339 3.960 -0.000 0.000 0.278 13 G C -0.823 173.977 174.900 -0.167 0.000 1.212 13 G CA -0.715 44.337 45.100 -0.080 0.000 0.939 13 G HN 0.409 nan 8.290 nan 0.000 0.513 14 K N 0.619 120.840 120.400 -0.298 0.000 2.389 14 K HA 0.329 4.649 4.320 -0.000 0.000 0.261 14 K C -0.638 175.607 176.600 -0.591 0.000 1.014 14 K CA -0.223 55.646 56.287 -0.697 0.000 0.920 14 K CB 1.521 33.425 32.500 -0.994 0.000 1.149 14 K HN 0.609 nan 8.250 nan 0.000 0.444 15 Q N 1.946 121.571 119.800 -0.291 0.000 2.352 15 Q HA 0.234 4.573 4.340 -0.000 0.000 0.270 15 Q C -1.670 174.452 176.000 0.202 0.000 1.006 15 Q CA -0.708 55.105 55.803 0.016 0.000 0.880 15 Q CB 2.026 30.756 28.738 -0.013 0.000 1.392 15 Q HN 0.301 nan 8.270 nan 0.000 0.401 16 V N 3.940 123.987 119.914 0.222 0.000 2.334 16 V HA 0.205 4.325 4.120 -0.000 0.000 0.267 16 V C 0.645 176.792 176.094 0.089 0.000 1.040 16 V CA -0.015 62.373 62.300 0.147 0.000 0.866 16 V CB 0.842 32.732 31.823 0.111 0.000 1.019 16 V HN 1.002 nan 8.190 nan 0.000 0.468 17 T N 5.367 119.964 114.554 0.072 0.000 2.937 17 T HA 0.198 4.548 4.350 -0.000 0.000 0.260 17 T C 0.234 174.963 174.700 0.049 0.000 1.051 17 T CA 0.933 63.065 62.100 0.052 0.000 1.141 17 T CB -0.061 68.833 68.868 0.043 0.000 0.879 17 T HN 0.550 nan 8.240 nan 0.000 0.459 18 L N -1.812 119.443 121.223 0.052 0.000 2.466 18 L HA 0.919 5.259 4.340 -0.000 0.000 0.258 18 L C -1.500 175.408 176.870 0.063 0.000 0.973 18 L CA -1.809 53.067 54.840 0.059 0.000 0.826 18 L CB 1.690 43.781 42.059 0.053 0.000 1.372 18 L HN -0.142 nan 8.230 nan 0.000 0.409 19 A N 0.715 123.580 122.820 0.075 0.000 2.651 19 A HA 0.690 5.010 4.320 -0.000 0.000 0.290 19 A C -1.543 176.095 177.584 0.089 0.000 1.185 19 A CA -0.211 51.863 52.037 0.061 0.000 0.746 19 A CB 0.007 19.023 19.000 0.026 0.000 1.213 19 A HN 0.961 nan 8.150 nan 0.000 0.429 20 H N 2.080 121.146 119.070 -0.005 0.000 2.538 20 H HA 0.645 5.200 4.556 -0.000 0.000 0.353 20 H C -0.885 174.437 175.328 -0.011 0.000 1.109 20 H CA -0.627 55.419 56.048 -0.004 0.000 1.192 20 H CB 1.383 31.148 29.762 0.004 0.000 1.555 20 H HN 0.584 nan 8.280 nan 0.000 0.518 21 L N 6.859 127.861 121.223 -0.369 0.000 2.309 21 L HA 0.477 4.817 4.340 -0.000 0.000 0.282 21 L C -1.222 175.533 176.870 -0.193 0.000 1.036 21 L CA -0.576 54.140 54.840 -0.207 0.000 0.806 21 L CB 0.668 42.618 42.059 -0.181 0.000 1.220 21 L HN 0.792 nan 8.230 nan 0.000 0.429 22 I N 5.463 126.014 120.570 -0.032 0.000 2.521 22 I HA 0.311 4.481 4.170 -0.000 0.000 0.277 22 I C 0.191 176.272 176.117 -0.060 0.000 1.054 22 I CA -0.431 60.877 61.300 0.012 0.000 1.117 22 I CB 1.666 39.730 38.000 0.107 0.000 1.217 22 I HN 0.728 nan 8.210 nan 0.000 0.469 23 A N 4.025 126.760 122.820 -0.142 0.000 2.363 23 A HA 0.487 4.807 4.320 -0.000 0.000 0.270 23 A C 0.114 177.486 177.584 -0.352 0.000 1.121 23 A CA 0.011 51.817 52.037 -0.385 0.000 0.800 23 A CB -0.288 18.383 19.000 -0.549 0.000 1.052 23 A HN 0.937 nan 8.150 nan 0.000 0.493 24 H N -0.098 118.984 119.070 0.020 0.000 2.794 24 H HA -0.118 4.438 4.556 -0.000 0.000 0.334 24 H C -2.247 173.095 175.328 0.023 0.000 1.154 24 H CA 0.273 56.332 56.048 0.018 0.000 1.129 24 H CB -1.495 28.276 29.762 0.014 0.000 1.600 24 H HN 0.600 nan 8.280 nan 0.000 0.410 25 P HA 0.079 nan 4.420 nan 0.000 0.220 25 P C 1.059 178.395 177.300 0.059 0.000 1.152 25 P CA 1.606 64.743 63.100 0.062 0.000 0.812 25 P CB 0.620 32.345 31.700 0.041 0.000 0.792 26 G N 0.130 108.966 108.800 0.059 0.000 2.690 26 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.686 26 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.686 26 G C 0.482 175.397 174.900 0.026 0.000 1.277 26 G CA -0.061 45.066 45.100 0.043 0.000 0.799 26 G HN 0.204 nan 8.290 nan 0.000 0.613 27 E N -0.158 120.052 120.200 0.018 0.000 2.106 27 E HA -0.154 4.195 4.350 -0.000 0.000 0.192 27 E C 2.016 178.620 176.600 0.007 0.000 0.984 27 E CA 1.619 58.024 56.400 0.007 0.000 0.806 27 E CB -0.010 29.692 29.700 0.003 0.000 0.750 27 E HN 0.673 nan 8.360 nan 0.000 0.458 28 E N 0.238 120.444 120.200 0.011 0.000 2.031 28 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 28 E C 2.248 178.856 176.600 0.014 0.000 0.994 28 E CA 1.196 57.602 56.400 0.010 0.000 0.800 28 E CB -0.191 29.515 29.700 0.011 0.000 0.752 28 E HN 0.264 nan 8.360 nan 0.000 0.447 29 L N 0.925 122.160 121.223 0.020 0.000 2.042 29 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 29 L C 2.315 179.203 176.870 0.029 0.000 1.076 29 L CA 2.253 57.110 54.840 0.027 0.000 0.749 29 L CB -0.809 41.270 42.059 0.033 0.000 0.893 29 L HN 0.264 nan 8.230 nan 0.000 0.432 30 A N -0.813 122.020 122.820 0.021 0.000 1.908 30 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 30 A C 2.459 180.050 177.584 0.011 0.000 1.181 30 A CA 2.080 54.124 52.037 0.012 0.000 0.627 30 A CB -0.598 18.397 19.000 -0.009 0.000 0.818 30 A HN 0.492 nan 8.150 nan 0.000 0.445 31 K N -0.524 119.879 120.400 0.006 0.000 2.026 31 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 31 K C 2.033 178.639 176.600 0.011 0.000 1.048 31 K CA 1.408 57.697 56.287 0.003 0.000 0.929 31 K CB -0.084 32.416 32.500 0.000 0.000 0.713 31 K HN 0.188 nan 8.250 nan 0.000 0.439 32 K N 0.759 121.168 120.400 0.015 0.000 2.044 32 K HA -0.151 4.168 4.320 -0.000 0.000 0.210 32 K C 2.073 178.691 176.600 0.030 0.000 1.049 32 K CA 1.447 57.743 56.287 0.016 0.000 0.927 32 K CB -0.393 32.118 32.500 0.018 0.000 0.713 32 K HN 0.295 nan 8.250 nan 0.000 0.443 33 I N -0.069 120.537 120.570 0.060 0.000 2.546 33 I HA -0.120 4.050 4.170 -0.000 0.000 0.255 33 I C 0.903 177.114 176.117 0.157 0.000 1.163 33 I CA 0.887 62.263 61.300 0.127 0.000 1.457 33 I CB -0.227 37.864 38.000 0.152 0.000 1.092 33 I HN 0.386 nan 8.210 nan 0.000 0.434 34 G N 1.817 110.670 108.800 0.088 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 -0.009 174.950 174.900 0.098 0.000 1.085 34 G CA 0.158 45.306 45.100 0.080 0.000 0.845 34 G HN 0.362 nan 8.290 nan 0.000 0.494 35 V N -3.765 116.165 119.914 0.027 0.000 3.102 35 V HA 0.971 5.091 4.120 -0.000 0.000 0.312 35 V C -2.195 173.788 176.094 -0.186 0.000 1.135 35 V CA -2.819 59.421 62.300 -0.099 0.000 1.022 35 V CB 1.746 33.518 31.823 -0.085 0.000 1.056 35 V HN 0.078 nan 8.190 nan 0.000 0.436 36 P HA 0.278 nan 4.420 nan 0.000 0.269 36 P C -0.892 176.298 177.300 -0.184 0.000 1.215 36 P CA 0.224 63.151 63.100 -0.290 0.000 0.780 36 P CB 0.329 31.763 31.700 -0.443 0.000 0.898 37 D N 1.011 121.348 120.400 -0.105 0.000 2.354 37 D HA 0.423 5.063 4.640 -0.000 0.000 0.247 37 D C 0.384 176.659 176.300 -0.042 0.000 1.138 37 D CA 0.601 54.568 54.000 -0.055 0.000 0.958 37 D CB 0.258 41.040 40.800 -0.030 0.000 1.144 37 D HN 0.468 nan 8.370 nan 0.000 0.458 38 A N -0.276 122.539 122.820 -0.007 0.000 2.945 38 A HA -0.073 4.246 4.320 -0.000 0.000 0.251 38 A C 0.196 177.789 177.584 0.014 0.000 1.355 38 A CA 1.070 53.115 52.037 0.015 0.000 0.905 38 A CB -2.459 16.547 19.000 0.009 0.000 1.104 38 A HN 1.114 nan 8.150 nan 0.000 0.733 39 V N -4.319 115.596 119.914 0.002 0.000 2.876 39 V HA 0.988 5.108 4.120 -0.000 0.000 0.312 39 V C 0.475 176.574 176.094 0.007 0.000 1.085 39 V CA -0.593 61.722 62.300 0.025 0.000 0.945 39 V CB 1.412 33.281 31.823 0.077 0.000 1.017 39 V HN 1.964 nan 8.190 nan 0.000 0.428 40 A N 3.774 126.589 122.820 -0.008 0.000 2.327 40 A HA 0.801 5.121 4.320 -0.000 0.000 0.255 40 A C -0.193 177.408 177.584 0.028 0.000 1.099 40 A CA -0.329 51.682 52.037 -0.043 0.000 0.801 40 A CB 0.183 19.135 19.000 -0.080 0.000 1.062 40 A HN 1.001 nan 8.150 nan 0.000 0.496 41 I N -0.423 120.154 120.570 0.011 0.000 2.656 41 I HA 0.494 4.664 4.170 -0.000 0.000 0.292 41 I C 0.283 176.412 176.117 0.019 0.000 1.144 41 I CA -0.445 60.881 61.300 0.042 0.000 1.038 41 I CB 2.476 40.505 38.000 0.049 0.000 1.244 41 I HN 0.763 nan 8.210 nan 0.000 0.420 42 G N 6.715 115.520 108.800 0.007 0.000 2.470 42 G HA2 0.778 4.738 3.960 -0.000 0.000 0.320 42 G HA3 0.778 4.738 3.960 -0.000 0.000 0.320 42 G C -1.083 173.809 174.900 -0.013 0.000 1.245 42 G CA -0.357 44.738 45.100 -0.008 0.000 0.935 42 G HN 0.433 nan 8.290 nan 0.000 0.476 43 I N 2.008 122.595 120.570 0.027 0.000 2.466 43 I HA 0.431 4.601 4.170 -0.000 0.000 0.289 43 I C -0.268 175.870 176.117 0.034 0.000 1.026 43 I CA -0.476 60.839 61.300 0.025 0.000 1.078 43 I CB 2.167 40.207 38.000 0.065 0.000 1.249 43 I HN 0.182 nan 8.210 nan 0.000 0.429 44 M N 5.012 124.619 119.600 0.011 0.000 2.393 44 M HA 0.402 4.882 4.480 -0.000 0.000 0.299 44 M C -0.440 175.883 176.300 0.038 0.000 1.103 44 M CA -0.669 54.645 55.300 0.023 0.000 0.910 44 M CB 2.606 35.208 32.600 0.002 0.000 1.659 44 M HN 0.566 nan 8.290 nan 0.000 0.445 45 T N 2.169 116.754 114.554 0.050 0.000 2.794 45 T HA 0.839 5.189 4.350 -0.000 0.000 0.280 45 T C -0.866 173.876 174.700 0.070 0.000 0.987 45 T CA -0.636 61.501 62.100 0.061 0.000 0.993 45 T CB 0.786 69.688 68.868 0.057 0.000 0.939 45 T HN 0.622 nan 8.240 nan 0.000 0.449 46 L N 2.617 123.888 121.223 0.080 0.000 2.401 46 L HA 0.704 5.044 4.340 -0.000 0.000 0.266 46 L C -0.264 176.673 176.870 0.112 0.000 0.991 46 L CA -0.923 53.985 54.840 0.113 0.000 0.818 46 L CB 2.859 44.979 42.059 0.102 0.000 1.321 46 L HN 0.732 nan 8.230 nan 0.000 0.413 47 T N 1.879 116.513 114.554 0.134 0.000 2.879 47 T HA 0.471 4.821 4.350 -0.000 0.000 0.290 47 T C -2.727 172.012 174.700 0.065 0.000 0.993 47 T CA -1.169 60.977 62.100 0.077 0.000 0.975 47 T CB 2.308 71.193 68.868 0.029 0.000 0.981 47 T HN 0.285 nan 8.240 nan 0.000 0.439 48 P HA 0.219 nan 4.420 nan 0.000 0.275 48 P C 1.182 178.523 177.300 0.069 0.000 1.266 48 P CA -0.294 62.840 63.100 0.057 0.000 0.793 48 P CB 0.491 32.217 31.700 0.044 0.000 1.074 49 G N 0.454 109.283 108.800 0.048 0.000 2.475 49 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 49 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 49 G C 1.134 176.032 174.900 -0.003 0.000 1.125 49 G CA 0.708 45.828 45.100 0.032 0.000 0.755 49 G HN 0.463 nan 8.290 nan 0.000 0.565 50 E N 0.265 120.459 120.200 -0.011 0.000 2.409 50 E HA 0.001 4.351 4.350 -0.000 0.000 0.198 50 E C 2.581 179.180 176.600 -0.001 0.000 1.024 50 E CA 0.900 57.281 56.400 -0.032 0.000 0.861 50 E CB -0.336 29.349 29.700 -0.025 0.000 0.788 50 E HN 0.342 nan 8.360 nan 0.000 0.521 51 T N 0.075 114.655 114.554 0.043 0.000 2.929 51 T HA -0.139 4.211 4.350 -0.000 0.000 0.271 51 T C 1.897 176.591 174.700 -0.010 0.000 1.085 51 T CA 0.963 63.090 62.100 0.044 0.000 1.125 51 T CB -0.191 68.760 68.868 0.138 0.000 0.874 51 T HN 0.304 nan 8.240 nan 0.000 0.494 52 A N 1.554 124.373 122.820 -0.003 0.000 1.972 52 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 52 A C 2.253 179.819 177.584 -0.031 0.000 1.169 52 A CA 1.380 53.410 52.037 -0.012 0.000 0.635 52 A CB -0.638 18.368 19.000 0.010 0.000 0.810 52 A HN 0.516 nan 8.150 nan 0.000 0.446 53 M N -0.766 118.812 119.600 -0.037 0.000 2.156 53 M HA 0.011 4.490 4.480 -0.000 0.000 0.264 53 M C 1.988 178.259 176.300 -0.049 0.000 1.067 53 M CA 1.300 56.575 55.300 -0.041 0.000 1.131 53 M CB -0.486 32.088 32.600 -0.043 0.000 1.368 53 M HN 0.343 nan 8.290 nan 0.000 0.416 54 I N 0.520 121.059 120.570 -0.053 0.000 2.179 54 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 54 I C 2.815 178.879 176.117 -0.087 0.000 1.088 54 I CA 1.248 62.507 61.300 -0.070 0.000 1.357 54 I CB -0.726 37.225 38.000 -0.082 0.000 1.051 54 I HN 0.254 nan 8.210 nan 0.000 0.409 55 A N 1.192 123.956 122.820 -0.094 0.000 1.933 55 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 55 A C 2.452 179.987 177.584 -0.082 0.000 1.175 55 A CA 1.897 53.876 52.037 -0.097 0.000 0.628 55 A CB -1.464 17.483 19.000 -0.088 0.000 0.814 55 A HN 0.472 nan 8.150 nan 0.000 0.444 56 G N -0.051 108.706 108.800 -0.071 0.000 2.446 56 G HA2 -0.350 3.609 3.960 -0.000 0.000 0.217 56 G HA3 -0.350 3.609 3.960 -0.000 0.000 0.217 56 G C 1.313 176.166 174.900 -0.078 0.000 1.168 56 G CA 1.548 46.605 45.100 -0.072 0.000 0.771 56 G HN 0.575 nan 8.290 nan 0.000 0.551 57 D N 0.361 120.718 120.400 -0.071 0.000 2.092 57 D HA -0.106 4.534 4.640 -0.000 0.000 0.193 57 D C 2.623 178.878 176.300 -0.074 0.000 0.994 57 D CA 0.894 54.852 54.000 -0.069 0.000 0.828 57 D CB -0.358 40.406 40.800 -0.060 0.000 0.963 57 D HN 0.305 nan 8.370 nan 0.000 0.450 58 L N 0.099 121.276 121.223 -0.077 0.000 1.989 58 L HA -0.187 4.153 4.340 -0.000 0.000 0.211 58 L C 2.706 179.531 176.870 -0.076 0.000 1.071 58 L CA 1.422 56.217 54.840 -0.076 0.000 0.749 58 L CB -0.824 41.184 42.059 -0.085 0.000 0.890 58 L HN 0.105 nan 8.230 nan 0.000 0.431 59 A N 0.184 122.954 122.820 -0.082 0.000 1.877 59 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 59 A C 2.265 179.792 177.584 -0.095 0.000 1.186 59 A CA 1.472 53.457 52.037 -0.085 0.000 0.620 59 A CB -0.791 18.154 19.000 -0.091 0.000 0.822 59 A HN 0.367 nan 8.150 nan 0.000 0.443 60 L N -0.922 120.237 121.223 -0.108 0.000 2.079 60 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 60 L C 2.422 179.232 176.870 -0.100 0.000 1.081 60 L CA 1.802 56.566 54.840 -0.127 0.000 0.752 60 L CB -0.387 41.590 42.059 -0.137 0.000 0.896 60 L HN 0.384 nan 8.230 nan 0.000 0.433 61 K N -0.614 119.737 120.400 -0.081 0.000 2.365 61 K HA 0.051 4.371 4.320 -0.000 0.000 0.197 61 K C 2.008 178.575 176.600 -0.056 0.000 1.042 61 K CA 0.707 56.956 56.287 -0.064 0.000 0.987 61 K CB 0.118 32.584 32.500 -0.057 0.000 0.779 61 K HN 0.246 nan 8.250 nan 0.000 0.484 62 A N 1.109 123.894 122.820 -0.060 0.000 1.984 62 A HA 0.326 4.646 4.320 -0.000 0.000 0.214 62 A C 0.910 178.467 177.584 -0.046 0.000 1.173 62 A CA 0.942 52.948 52.037 -0.051 0.000 0.673 62 A CB 0.194 19.163 19.000 -0.053 0.000 0.830 62 A HN 0.243 nan 8.150 nan 0.000 0.453 63 A N -1.144 121.645 122.820 -0.052 0.000 2.557 63 A HA 0.525 4.845 4.320 -0.000 0.000 0.292 63 A C -1.703 175.854 177.584 -0.045 0.000 1.139 63 A CA -0.231 51.780 52.037 -0.043 0.000 0.665 63 A CB 0.139 19.115 19.000 -0.041 0.000 1.285 63 A HN -0.052 nan 8.150 nan 0.000 0.433 64 D N 1.102 121.485 120.400 -0.027 0.000 2.551 64 D HA 0.410 5.050 4.640 -0.000 0.000 0.223 64 D C -0.002 176.302 176.300 0.006 0.000 1.144 64 D CA 0.436 54.433 54.000 -0.005 0.000 1.025 64 D CB -0.453 40.356 40.800 0.015 0.000 1.085 64 D HN 0.744 nan 8.370 nan 0.000 0.506 65 V N -0.250 119.641 119.914 -0.038 0.000 3.113 65 V HA 0.661 4.780 4.120 -0.000 0.000 0.316 65 V C -0.272 175.740 176.094 -0.138 0.000 1.125 65 V CA -0.826 61.425 62.300 -0.082 0.000 1.026 65 V CB 2.263 34.011 31.823 -0.126 0.000 1.080 65 V HN 0.316 nan 8.190 nan 0.000 0.444 66 H N 0.179 118.917 119.070 -0.554 0.000 2.821 66 H HA 0.550 5.106 4.556 -0.000 0.000 0.373 66 H C -1.109 173.884 175.328 -0.558 0.000 1.165 66 H CA -0.712 54.972 56.048 -0.607 0.000 1.154 66 H CB 2.575 31.841 29.762 -0.827 0.000 1.765 66 H HN 0.596 nan 8.280 nan 0.000 0.549 67 I N 2.356 122.825 120.570 -0.168 0.000 2.347 67 I HA -0.005 4.165 4.170 -0.000 0.000 0.294 67 I C 1.543 177.754 176.117 0.157 0.000 1.090 67 I CA 0.176 61.448 61.300 -0.046 0.000 1.314 67 I CB 0.931 38.914 38.000 -0.028 0.000 1.423 67 I HN 0.809 nan 8.210 nan 0.000 0.503 68 G N 7.544 116.470 108.800 0.211 0.000 2.433 68 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.216 68 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.216 68 G C 0.311 175.370 174.900 0.265 0.000 1.186 68 G CA 0.752 46.033 45.100 0.301 0.000 0.779 68 G HN 0.660 nan 8.290 nan 0.000 0.543 69 F N -3.059 116.965 119.950 0.124 0.000 2.741 69 F HA 0.711 5.238 4.527 0.000 0.000 0.311 69 F C -1.560 174.279 175.800 0.066 0.000 1.149 69 F CA -1.592 56.460 58.000 0.087 0.000 0.930 69 F CB 1.504 40.551 39.000 0.078 0.000 1.312 69 F HN 0.038 nan 8.300 nan 0.000 0.450 70 L N 2.215 123.634 121.223 0.327 0.000 2.406 70 L HA 0.494 4.834 4.340 -0.000 0.000 0.272 70 L C -1.731 175.290 176.870 0.252 0.000 0.980 70 L CA -0.389 54.567 54.840 0.193 0.000 0.831 70 L CB 1.507 43.616 42.059 0.083 0.000 1.253 70 L HN 0.804 nan 8.230 nan 0.000 0.406 71 D N 4.407 124.959 120.400 0.253 0.000 2.464 71 D HA 0.192 4.832 4.640 -0.000 0.000 0.243 71 D C 0.887 177.250 176.300 0.104 0.000 1.104 71 D CA -0.480 53.664 54.000 0.240 0.000 0.883 71 D CB 1.111 42.092 40.800 0.301 0.000 1.050 71 D HN 0.645 nan 8.370 nan 0.000 0.524 72 R N 2.213 122.659 120.500 -0.090 0.000 2.323 72 R HA 0.050 4.390 4.340 -0.000 0.000 0.198 72 R C 0.325 176.401 176.300 -0.372 0.000 0.988 72 R CA 0.615 56.552 56.100 -0.273 0.000 1.041 72 R CB -0.211 29.845 30.300 -0.407 0.000 0.926 72 R HN 0.221 nan 8.270 nan 0.000 0.476 73 F N 0.814 120.792 119.950 0.046 0.000 2.298 73 F HA 0.091 4.618 4.527 -0.000 0.000 0.282 73 F C 2.709 178.531 175.800 0.037 0.000 1.045 73 F CA 0.789 58.810 58.000 0.035 0.000 1.280 73 F CB -0.395 38.619 39.000 0.023 0.000 1.114 73 F HN 0.082 nan 8.300 nan 0.000 0.546 74 S N -0.331 115.522 115.700 0.254 0.000 2.461 74 S HA 0.248 4.718 4.470 -0.000 0.000 0.228 74 S C 1.799 176.469 174.600 0.117 0.000 1.005 74 S CA 0.668 58.960 58.200 0.154 0.000 0.942 74 S CB -0.298 62.986 63.200 0.140 0.000 0.776 74 S HN 0.715 nan 8.310 nan 0.000 0.514 75 G N 0.783 109.651 108.800 0.112 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 -0.077 45.074 45.100 0.084 0.000 0.671 75 G HN 1.217 nan 8.290 nan 0.000 0.521 76 A N -0.508 122.394 122.820 0.137 0.000 2.340 76 A HA 0.864 5.184 4.320 -0.000 0.000 0.268 76 A C -0.192 177.461 177.584 0.115 0.000 1.100 76 A CA 0.214 52.345 52.037 0.156 0.000 0.803 76 A CB 1.294 20.459 19.000 0.275 0.000 1.043 76 A HN 1.665 nan 8.150 nan 0.000 0.488 77 L N 2.627 123.853 121.223 0.005 0.000 2.516 77 L HA 0.615 4.955 4.340 -0.000 0.000 0.267 77 L C -1.426 175.291 176.870 -0.254 0.000 0.957 77 L CA -0.173 54.600 54.840 -0.112 0.000 0.860 77 L CB 2.087 44.107 42.059 -0.065 0.000 1.265 77 L HN 0.407 nan 8.230 nan 0.000 0.403 78 V N 6.293 125.888 119.914 -0.532 0.000 2.409 78 V HA 0.566 4.686 4.120 -0.000 0.000 0.291 78 V C 0.149 176.087 176.094 -0.261 0.000 1.020 78 V CA -0.420 61.592 62.300 -0.480 0.000 0.848 78 V CB 1.530 32.848 31.823 -0.842 0.000 0.990 78 V HN 0.757 nan 8.190 nan 0.000 0.430 79 I N 3.313 123.809 120.570 -0.124 0.000 2.982 79 I HA 0.909 5.079 4.170 -0.000 0.000 0.312 79 I C -0.822 175.319 176.117 0.041 0.000 1.041 79 I CA -0.918 60.331 61.300 -0.084 0.000 1.053 79 I CB 2.256 40.181 38.000 -0.125 0.000 1.248 79 I HN 0.682 nan 8.210 nan 0.000 0.471 80 Y N 0.926 121.216 120.300 -0.018 0.000 2.655 80 Y HA 0.985 5.535 4.550 -0.000 0.000 0.336 80 Y C -0.210 175.691 175.900 0.003 0.000 1.154 80 Y CA -0.418 57.673 58.100 -0.016 0.000 1.055 80 Y CB 1.173 39.624 38.460 -0.015 0.000 1.295 80 Y HN 1.116 nan 8.280 nan 0.000 0.465 81 G N 0.289 109.193 108.800 0.173 0.000 2.339 81 G HA2 0.385 4.345 3.960 -0.000 0.000 0.275 81 G HA3 0.385 4.345 3.960 -0.000 0.000 0.275 81 G C -1.123 173.804 174.900 0.045 0.000 1.323 81 G CA -0.561 44.584 45.100 0.074 0.000 0.927 81 G HN 1.413 nan 8.290 nan 0.000 0.486 82 S N -0.605 115.104 115.700 0.015 0.000 2.576 82 S HA 0.340 4.810 4.470 -0.000 0.000 0.272 82 S C 1.664 176.251 174.600 -0.022 0.000 1.352 82 S CA 0.342 58.542 58.200 -0.001 0.000 1.021 82 S CB 1.432 64.631 63.200 -0.001 0.000 0.887 82 S HN 1.497 nan 8.310 nan 0.000 0.542 83 V N 3.163 123.052 119.914 -0.042 0.000 2.332 83 V HA -0.123 3.997 4.120 -0.000 0.000 0.248 83 V C 2.710 178.778 176.094 -0.044 0.000 1.055 83 V CA 2.422 64.685 62.300 -0.063 0.000 1.038 83 V CB -1.809 29.966 31.823 -0.080 0.000 0.651 83 V HN 1.064 nan 8.190 nan 0.000 0.450 84 G N -0.736 108.047 108.800 -0.029 0.000 2.402 84 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.216 84 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.216 84 G C 1.769 176.653 174.900 -0.027 0.000 1.162 84 G CA 0.944 46.029 45.100 -0.025 0.000 0.777 84 G HN 0.605 nan 8.290 nan 0.000 0.539 85 A N 0.203 123.009 122.820 -0.025 0.000 1.877 85 A HA 0.079 4.399 4.320 -0.000 0.000 0.216 85 A C 2.587 180.148 177.584 -0.038 0.000 1.186 85 A CA 1.808 53.829 52.037 -0.028 0.000 0.620 85 A CB -0.695 18.292 19.000 -0.022 0.000 0.822 85 A HN 0.245 nan 8.150 nan 0.000 0.443 86 V N 0.072 119.962 119.914 -0.039 0.000 2.407 86 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 86 V C 2.512 178.577 176.094 -0.049 0.000 1.055 86 V CA 2.292 64.565 62.300 -0.046 0.000 1.049 86 V CB -0.648 31.152 31.823 -0.038 0.000 0.662 86 V HN 0.768 nan 8.190 nan 0.000 0.455 87 E N 0.057 120.228 120.200 -0.048 0.000 2.072 87 E HA -0.282 4.068 4.350 -0.000 0.000 0.191 87 E C 2.184 178.758 176.600 -0.043 0.000 0.985 87 E CA 1.497 57.867 56.400 -0.050 0.000 0.801 87 E CB 0.054 29.725 29.700 -0.048 0.000 0.750 87 E HN 0.677 nan 8.360 nan 0.000 0.452 88 E N 0.621 120.797 120.200 -0.039 0.000 2.047 88 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 88 E C 1.814 178.389 176.600 -0.042 0.000 0.987 88 E CA 1.532 57.910 56.400 -0.036 0.000 0.799 88 E CB -0.386 29.294 29.700 -0.032 0.000 0.752 88 E HN 0.289 nan 8.360 nan 0.000 0.449 89 A N 0.967 123.758 122.820 -0.047 0.000 1.892 89 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 89 A C 2.376 179.927 177.584 -0.054 0.000 1.188 89 A CA 1.827 53.831 52.037 -0.055 0.000 0.631 89 A CB -0.993 17.968 19.000 -0.066 0.000 0.822 89 A HN 0.374 nan 8.150 nan 0.000 0.447 90 L N -0.532 120.662 121.223 -0.050 0.000 1.994 90 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 90 L C 3.041 179.887 176.870 -0.040 0.000 1.071 90 L CA 1.745 56.559 54.840 -0.044 0.000 0.745 90 L CB -0.613 41.421 42.059 -0.042 0.000 0.892 90 L HN 0.601 nan 8.230 nan 0.000 0.431 91 S N -0.716 114.961 115.700 -0.037 0.000 2.365 91 S HA -0.263 4.207 4.470 -0.000 0.000 0.225 91 S C 2.041 176.621 174.600 -0.034 0.000 1.039 91 S CA 1.451 59.632 58.200 -0.032 0.000 1.033 91 S CB -0.191 62.991 63.200 -0.030 0.000 0.887 91 S HN 0.379 nan 8.310 nan 0.000 0.447 92 Q N 0.414 120.191 119.800 -0.039 0.000 2.084 92 Q HA -0.052 4.288 4.340 -0.000 0.000 0.202 92 Q C 2.483 178.453 176.000 -0.050 0.000 0.978 92 Q CA 1.975 57.753 55.803 -0.041 0.000 0.844 92 Q CB -1.387 27.325 28.738 -0.043 0.000 0.898 92 Q HN 0.664 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 -0.064 4.286 4.350 -0.000 0.000 0.267 93 T C 2.122 176.775 174.700 -0.078 0.000 1.046 93 T CA 1.145 63.201 62.100 -0.072 0.000 1.139 93 T CB -0.159 68.665 68.868 -0.074 0.000 0.871 93 T HN 0.026 nan 8.240 nan 0.000 0.454 94 V N 2.441 122.322 119.914 -0.055 0.000 2.261 94 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 94 V C 2.825 178.894 176.094 -0.041 0.000 1.047 94 V CA 2.089 64.364 62.300 -0.043 0.000 1.015 94 V CB -1.070 30.742 31.823 -0.018 0.000 0.642 94 V HN 0.623 nan 8.190 nan 0.000 0.446 95 S N 1.098 116.777 115.700 -0.034 0.000 2.382 95 S HA -0.121 4.349 4.470 -0.000 0.000 0.228 95 S C 2.125 176.702 174.600 -0.038 0.000 1.027 95 S CA 1.362 59.546 58.200 -0.026 0.000 0.991 95 S CB -1.124 62.063 63.200 -0.022 0.000 0.823 95 S HN 0.570 nan 8.310 nan 0.000 0.469 96 G N 1.869 110.635 108.800 -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 1.425 176.267 174.900 -0.097 0.000 1.146 96 G CA 0.876 45.936 45.100 -0.068 0.000 0.769 96 G HN 0.503 nan 8.290 nan 0.000 0.547 97 L N 0.517 121.653 121.223 -0.145 0.000 2.072 97 L HA 0.085 4.424 4.340 -0.000 0.000 0.205 97 L C 3.145 179.948 176.870 -0.112 0.000 1.079 97 L CA 0.941 55.620 54.840 -0.268 0.000 0.752 97 L CB -0.562 41.218 42.059 -0.466 0.000 0.906 97 L HN 0.306 nan 8.230 nan 0.000 0.436 98 G N -0.559 108.231 108.800 -0.018 0.000 2.443 98 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.219 98 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.219 98 G C 1.750 176.674 174.900 0.040 0.000 1.131 98 G CA 0.449 45.584 45.100 0.059 0.000 0.775 98 G HN 0.222 nan 8.290 nan 0.000 0.547 99 R N -0.319 120.184 120.500 0.005 0.000 2.048 99 R HA 0.205 4.545 4.340 -0.000 0.000 0.224 99 R C 2.538 178.841 176.300 0.006 0.000 1.163 99 R CA 0.595 56.697 56.100 0.003 0.000 0.956 99 R CB -0.356 29.937 30.300 -0.011 0.000 0.849 99 R HN 0.323 nan 8.270 nan 0.000 0.435 100 L N 0.400 121.616 121.223 -0.012 0.000 2.141 100 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 100 L C 1.584 178.468 176.870 0.023 0.000 1.094 100 L CA 1.084 55.920 54.840 -0.008 0.000 0.763 100 L CB -0.001 42.038 42.059 -0.034 0.000 0.908 100 L HN 0.278 nan 8.230 nan 0.000 0.437 101 L N -1.746 119.509 121.223 0.053 0.000 3.086 101 L HA 0.204 4.544 4.340 -0.000 0.000 0.274 101 L C 0.294 177.310 176.870 0.244 0.000 1.184 101 L CA -0.193 54.743 54.840 0.160 0.000 1.002 101 L CB 0.245 42.430 42.059 0.211 0.000 1.383 101 L HN 0.153 nan 8.230 nan 0.000 0.582 102 N N 0.475 119.275 118.700 0.167 0.000 2.725 102 N HA -0.281 4.459 4.740 -0.000 0.000 0.251 102 N C -0.413 175.210 175.510 0.189 0.000 1.031 102 N CA 0.530 53.662 53.050 0.136 0.000 0.720 102 N CB -1.434 37.097 38.487 0.075 0.000 0.930 102 N HN 0.363 nan 8.380 nan 0.000 0.543 103 Y N -0.117 120.183 120.300 0.000 0.000 2.357 103 Y HA 0.123 4.673 4.550 -0.000 0.000 0.340 103 Y C 1.552 177.454 175.900 0.003 0.000 1.260 103 Y CA -0.151 57.950 58.100 0.002 0.000 1.425 103 Y CB 0.711 39.172 38.460 0.001 0.000 1.326 103 Y HN 0.029 nan 8.280 nan 0.000 0.580 104 T N 4.695 119.295 114.554 0.077 0.000 2.814 104 T HA 0.283 4.633 4.350 -0.000 0.000 0.297 104 T C -0.376 174.387 174.700 0.105 0.000 0.956 104 T CA -0.347 61.788 62.100 0.059 0.000 1.123 104 T CB -0.094 68.779 68.868 0.009 0.000 0.902 104 T HN 0.242 nan 8.240 nan 0.000 0.528 105 L N 3.112 124.384 121.223 0.081 0.000 2.347 105 L HA 0.783 5.123 4.340 -0.000 0.000 0.268 105 L C 0.545 177.446 176.870 0.052 0.000 1.019 105 L CA -0.700 54.184 54.840 0.074 0.000 0.806 105 L CB 1.038 43.131 42.059 0.058 0.000 1.339 105 L HN 0.848 nan 8.230 nan 0.000 0.463 106 C N -3.085 116.242 119.300 0.045 0.000 3.235 106 C HA 0.736 5.196 4.460 -0.000 0.000 0.351 106 C C -0.633 174.375 174.990 0.030 0.000 1.520 106 C CA -0.895 58.145 59.018 0.038 0.000 1.474 106 C CB 1.601 29.367 27.740 0.044 0.000 2.019 106 C HN 0.699 nan 8.230 nan 0.000 0.446 107 E N 0.934 121.152 120.200 0.029 0.000 2.313 107 E HA 0.286 4.636 4.350 -0.000 0.000 0.272 107 E C -0.500 176.114 176.600 0.024 0.000 1.038 107 E CA -0.188 56.226 56.400 0.023 0.000 0.863 107 E CB 1.341 31.054 29.700 0.023 0.000 1.060 107 E HN 0.814 nan 8.360 nan 0.000 0.402 108 M N 1.922 121.527 119.600 0.008 0.000 2.233 108 M HA 0.136 4.616 4.480 -0.000 0.000 0.350 108 M C -0.365 175.926 176.300 -0.015 0.000 1.176 108 M CA 0.188 55.486 55.300 -0.005 0.000 1.150 108 M CB 0.523 33.109 32.600 -0.024 0.000 1.530 108 M HN 0.543 nan 8.290 nan 0.000 0.459 109 T N 2.088 116.618 114.554 -0.040 0.000 2.901 109 T HA 0.775 5.125 4.350 -0.000 0.000 0.293 109 T C -1.365 173.092 174.700 -0.406 0.000 1.084 109 T CA -1.148 60.903 62.100 -0.083 0.000 1.008 109 T CB 1.897 70.857 68.868 0.154 0.000 1.170 109 T HN 0.723 nan 8.240 nan 0.000 0.509 110 K N 0.308 120.465 120.400 -0.404 0.000 2.527 110 K HA 0.664 4.984 4.320 -0.000 0.000 0.260 110 K C -1.606 174.867 176.600 -0.211 0.000 0.937 110 K CA -0.869 55.147 56.287 -0.451 0.000 0.826 110 K CB 2.148 34.524 32.500 -0.207 0.000 1.359 110 K HN 0.544 nan 8.250 nan 0.000 0.434 111 S N 1.905 117.537 115.700 -0.113 0.000 2.561 111 S HA 0.626 5.096 4.470 -0.000 0.000 0.303 111 S C -0.609 174.021 174.600 0.050 0.000 1.110 111 S CA -0.803 57.442 58.200 0.074 0.000 1.034 111 S CB 0.672 64.010 63.200 0.231 0.000 1.010 111 S HN 0.455 nan 8.310 nan 0.000 0.482 112 L N 2.317 123.583 121.223 0.071 0.000 2.371 112 L HA 0.769 5.109 4.340 -0.000 0.000 0.262 112 L C -0.180 176.772 176.870 0.136 0.000 1.006 112 L CA -0.876 54.035 54.840 0.118 0.000 0.818 112 L CB 1.408 43.521 42.059 0.090 0.000 1.354 112 L HN 0.553 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 56.444 56.400 0.073 0.000 0.976 113 E CB 0.000 29.724 29.700 0.040 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440