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_f 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 1.255 121.459 120.200 0.005 0.000 2.272 4 E HA 0.360 4.710 4.350 -0.000 0.000 0.269 4 E C -1.379 175.225 176.600 0.007 0.000 0.877 4 E CA -0.660 55.744 56.400 0.006 0.000 0.755 4 E CB 2.230 31.933 29.700 0.006 0.000 1.192 4 E HN 0.212 nan 8.360 nan 0.000 0.422 5 R N 2.787 123.292 120.500 0.008 0.000 2.295 5 R HA 0.478 4.818 4.340 -0.000 0.000 0.324 5 R C -0.425 175.882 176.300 0.011 0.000 0.968 5 R CA -0.684 55.422 56.100 0.010 0.000 0.837 5 R CB 0.977 31.282 30.300 0.009 0.000 1.133 5 R HN 0.324 nan 8.270 nan 0.000 0.450 6 I N 4.717 125.295 120.570 0.014 0.000 2.509 6 I HA 0.386 4.556 4.170 -0.000 0.000 0.293 6 I C 0.373 176.503 176.117 0.021 0.000 1.020 6 I CA -0.984 60.325 61.300 0.016 0.000 1.088 6 I CB 1.859 39.869 38.000 0.017 0.000 1.267 6 I HN 0.534 nan 8.210 nan 0.000 0.430 7 I N 5.157 125.738 120.570 0.018 0.000 2.428 7 I HA 0.234 4.404 4.170 -0.000 0.000 0.289 7 I C -0.003 176.130 176.117 0.027 0.000 1.019 7 I CA -0.372 60.941 61.300 0.022 0.000 1.351 7 I CB 0.695 38.701 38.000 0.011 0.000 1.412 7 I HN 0.462 nan 8.210 nan 0.000 0.513 8 Q N 6.170 125.998 119.800 0.047 0.000 2.337 8 Q HA 0.309 4.649 4.340 -0.000 0.000 0.264 8 Q C -1.207 174.831 176.000 0.064 0.000 1.007 8 Q CA -0.552 55.288 55.803 0.062 0.000 0.727 8 Q CB 1.978 30.771 28.738 0.091 0.000 1.256 8 Q HN 0.521 nan 8.270 nan 0.000 0.467 9 E N 3.284 123.474 120.200 -0.017 0.000 2.166 9 E HA 0.125 4.475 4.350 -0.000 0.000 0.279 9 E C -0.649 175.895 176.600 -0.093 0.000 1.095 9 E CA -0.188 56.126 56.400 -0.142 0.000 0.888 9 E CB 0.227 29.843 29.700 -0.139 0.000 1.041 9 E HN 0.355 nan 8.360 nan 0.000 0.414 10 F N 1.535 121.484 119.950 -0.002 0.000 2.385 10 F HA 0.555 5.081 4.527 -0.001 0.000 0.336 10 F C -0.056 175.742 175.800 -0.004 0.000 1.100 10 F CA -1.186 56.813 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 0.067 nan 8.300 nan 0.000 0.511 11 V N -0.151 119.874 119.914 0.185 0.000 3.087 11 V HA 0.691 4.810 4.120 -0.000 0.000 0.306 11 V C -2.770 173.385 176.094 0.101 0.000 1.187 11 V CA -2.084 60.281 62.300 0.109 0.000 0.999 11 V CB 1.061 32.896 31.823 0.019 0.000 1.049 11 V HN 0.757 nan 8.190 nan 0.000 0.431 12 P HA 0.520 nan 4.420 nan 0.000 0.271 12 P C 0.342 177.636 177.300 -0.010 0.000 1.216 12 P CA 0.454 63.576 63.100 0.037 0.000 0.776 12 P CB 0.729 32.448 31.700 0.031 0.000 0.881 13 G N 1.558 110.341 108.800 -0.030 0.000 2.580 13 G HA2 0.375 4.335 3.960 -0.000 0.000 0.278 13 G HA3 0.375 4.335 3.960 -0.000 0.000 0.278 13 G C -0.814 173.986 174.900 -0.167 0.000 1.212 13 G CA -0.710 44.342 45.100 -0.080 0.000 0.939 13 G HN 0.410 nan 8.290 nan 0.000 0.513 14 K N 0.641 120.863 120.400 -0.297 0.000 2.449 14 K HA 0.323 4.643 4.320 -0.000 0.000 0.257 14 K C -0.650 175.594 176.600 -0.593 0.000 0.989 14 K CA -0.217 55.651 56.287 -0.698 0.000 0.916 14 K CB 1.499 33.401 32.500 -0.997 0.000 1.136 14 K HN 0.604 nan 8.250 nan 0.000 0.439 15 Q N 1.969 121.602 119.800 -0.278 0.000 2.352 15 Q HA 0.228 4.568 4.340 -0.000 0.000 0.270 15 Q C -1.642 174.478 176.000 0.200 0.000 1.006 15 Q CA -0.698 55.119 55.803 0.024 0.000 0.880 15 Q CB 2.029 30.761 28.738 -0.009 0.000 1.392 15 Q HN 0.297 nan 8.270 nan 0.000 0.401 16 V N 3.988 124.034 119.914 0.220 0.000 2.334 16 V HA 0.198 4.318 4.120 -0.000 0.000 0.267 16 V C 0.660 176.807 176.094 0.088 0.000 1.040 16 V CA 0.001 62.388 62.300 0.144 0.000 0.866 16 V CB 0.820 32.708 31.823 0.109 0.000 1.019 16 V HN 0.996 nan 8.190 nan 0.000 0.468 17 T N 5.376 119.973 114.554 0.072 0.000 2.937 17 T HA 0.198 4.548 4.350 -0.000 0.000 0.260 17 T C 0.243 174.972 174.700 0.049 0.000 1.051 17 T CA 0.940 63.071 62.100 0.052 0.000 1.141 17 T CB -0.054 68.841 68.868 0.044 0.000 0.879 17 T HN 0.549 nan 8.240 nan 0.000 0.459 18 L N -1.788 119.467 121.223 0.052 0.000 2.466 18 L HA 0.921 5.261 4.340 -0.000 0.000 0.258 18 L C -1.471 175.437 176.870 0.063 0.000 0.973 18 L CA -1.803 53.072 54.840 0.058 0.000 0.826 18 L CB 1.704 43.794 42.059 0.053 0.000 1.372 18 L HN -0.140 nan 8.230 nan 0.000 0.409 19 A N 0.715 123.580 122.820 0.074 0.000 2.605 19 A HA 0.687 5.007 4.320 -0.000 0.000 0.293 19 A C -1.526 176.110 177.584 0.087 0.000 1.216 19 A CA -0.207 51.866 52.037 0.060 0.000 0.742 19 A CB -0.029 18.986 19.000 0.025 0.000 1.170 19 A HN 0.959 nan 8.150 nan 0.000 0.443 20 H N 2.050 121.117 119.070 -0.006 0.000 2.538 20 H HA 0.642 5.198 4.556 -0.000 0.000 0.353 20 H C -0.905 174.417 175.328 -0.010 0.000 1.109 20 H CA -0.630 55.416 56.048 -0.004 0.000 1.192 20 H CB 1.388 31.152 29.762 0.004 0.000 1.555 20 H HN 0.578 nan 8.280 nan 0.000 0.518 21 L N 6.905 127.910 121.223 -0.363 0.000 2.295 21 L HA 0.475 4.815 4.340 -0.000 0.000 0.285 21 L C -1.226 175.534 176.870 -0.184 0.000 1.035 21 L CA -0.565 54.153 54.840 -0.203 0.000 0.806 21 L CB 0.635 42.585 42.059 -0.182 0.000 1.214 21 L HN 0.789 nan 8.230 nan 0.000 0.426 22 I N 5.485 126.041 120.570 -0.024 0.000 2.521 22 I HA 0.314 4.484 4.170 -0.000 0.000 0.277 22 I C 0.175 176.259 176.117 -0.055 0.000 1.054 22 I CA -0.430 60.882 61.300 0.020 0.000 1.117 22 I CB 1.682 39.749 38.000 0.112 0.000 1.217 22 I HN 0.726 nan 8.210 nan 0.000 0.469 23 A N 4.050 126.788 122.820 -0.136 0.000 2.363 23 A HA 0.505 4.825 4.320 -0.000 0.000 0.270 23 A C 0.093 177.469 177.584 -0.347 0.000 1.121 23 A CA -0.012 51.799 52.037 -0.376 0.000 0.800 23 A CB -0.268 18.406 19.000 -0.543 0.000 1.052 23 A HN 0.939 nan 8.150 nan 0.000 0.493 24 H N -0.091 118.992 119.070 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 0.264 56.323 56.048 0.018 0.000 1.162 24 H CB -1.520 28.251 29.762 0.015 0.000 1.566 24 H HN 0.603 nan 8.280 nan 0.000 0.430 25 P HA 0.072 nan 4.420 nan 0.000 0.220 25 P C 1.057 178.393 177.300 0.060 0.000 1.152 25 P CA 1.636 64.774 63.100 0.063 0.000 0.812 25 P CB 0.601 32.326 31.700 0.042 0.000 0.792 26 G N 0.125 108.961 108.800 0.060 0.000 2.692 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 0.482 175.398 174.900 0.026 0.000 1.243 26 G CA -0.064 45.062 45.100 0.043 0.000 0.782 26 G HN 0.207 nan 8.290 nan 0.000 0.625 27 E N -0.119 120.091 120.200 0.018 0.000 2.106 27 E HA -0.157 4.193 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 1.620 58.025 56.400 0.007 0.000 0.806 27 E CB -0.005 29.697 29.700 0.003 0.000 0.750 27 E HN 0.677 nan 8.360 nan 0.000 0.458 28 E N 0.233 120.440 120.200 0.011 0.000 2.031 28 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 28 E C 2.250 178.858 176.600 0.014 0.000 0.994 28 E CA 1.172 57.578 56.400 0.010 0.000 0.800 28 E CB -0.182 29.524 29.700 0.010 0.000 0.752 28 E HN 0.263 nan 8.360 nan 0.000 0.447 29 L N 0.935 122.170 121.223 0.020 0.000 2.046 29 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 29 L C 2.319 179.207 176.870 0.029 0.000 1.077 29 L CA 2.262 57.118 54.840 0.027 0.000 0.747 29 L CB -0.830 41.249 42.059 0.033 0.000 0.896 29 L HN 0.257 nan 8.230 nan 0.000 0.432 30 A N -0.752 122.080 122.820 0.021 0.000 1.908 30 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 30 A C 2.465 180.056 177.584 0.011 0.000 1.181 30 A CA 2.129 54.173 52.037 0.012 0.000 0.627 30 A CB -0.627 18.368 19.000 -0.009 0.000 0.818 30 A HN 0.495 nan 8.150 nan 0.000 0.445 31 K N -0.569 119.834 120.400 0.005 0.000 2.026 31 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 31 K C 2.041 178.647 176.600 0.009 0.000 1.048 31 K CA 1.426 57.715 56.287 0.002 0.000 0.929 31 K CB -0.081 32.419 32.500 -0.001 0.000 0.713 31 K HN 0.196 nan 8.250 nan 0.000 0.439 32 K N 0.743 121.151 120.400 0.014 0.000 2.032 32 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 32 K C 2.075 178.692 176.600 0.027 0.000 1.048 32 K CA 1.426 57.722 56.287 0.014 0.000 0.927 32 K CB -0.380 32.130 32.500 0.017 0.000 0.712 32 K HN 0.292 nan 8.250 nan 0.000 0.441 33 I N -0.078 120.527 120.570 0.058 0.000 2.546 33 I HA -0.123 4.047 4.170 -0.000 0.000 0.255 33 I C 0.897 177.106 176.117 0.154 0.000 1.163 33 I CA 0.907 62.282 61.300 0.125 0.000 1.457 33 I CB -0.216 37.876 38.000 0.154 0.000 1.092 33 I HN 0.388 nan 8.210 nan 0.000 0.434 34 G N 1.802 110.653 108.800 0.086 0.000 2.255 34 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.239 34 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.239 34 G C -0.023 174.935 174.900 0.096 0.000 1.083 34 G CA 0.144 45.289 45.100 0.076 0.000 0.826 34 G HN 0.360 nan 8.290 nan 0.000 0.493 35 V N -3.732 116.198 119.914 0.026 0.000 3.102 35 V HA 0.972 5.091 4.120 -0.000 0.000 0.312 35 V C -2.197 173.782 176.094 -0.191 0.000 1.135 35 V CA -2.814 59.424 62.300 -0.102 0.000 1.022 35 V CB 1.740 33.510 31.823 -0.089 0.000 1.056 35 V HN 0.082 nan 8.190 nan 0.000 0.436 36 P HA 0.283 nan 4.420 nan 0.000 0.269 36 P C -0.894 176.295 177.300 -0.185 0.000 1.215 36 P CA 0.219 63.143 63.100 -0.295 0.000 0.780 36 P CB 0.333 31.765 31.700 -0.447 0.000 0.898 37 D N 1.018 121.355 120.400 -0.105 0.000 2.354 37 D HA 0.423 5.063 4.640 -0.000 0.000 0.247 37 D C 0.360 176.635 176.300 -0.041 0.000 1.138 37 D CA 0.591 54.558 54.000 -0.055 0.000 0.958 37 D CB 0.252 41.034 40.800 -0.030 0.000 1.144 37 D HN 0.469 nan 8.370 nan 0.000 0.458 38 A N -0.279 122.537 122.820 -0.006 0.000 2.887 38 A HA -0.068 4.252 4.320 -0.000 0.000 0.257 38 A C 0.184 177.777 177.584 0.015 0.000 1.372 38 A CA 1.075 53.121 52.037 0.016 0.000 0.879 38 A CB -2.456 16.550 19.000 0.010 0.000 1.082 38 A HN 1.107 nan 8.150 nan 0.000 0.703 39 V N -4.427 115.489 119.914 0.003 0.000 2.962 39 V HA 0.991 5.111 4.120 -0.000 0.000 0.313 39 V C 0.460 176.560 176.094 0.009 0.000 1.099 39 V CA -0.608 61.708 62.300 0.027 0.000 0.971 39 V CB 1.424 33.297 31.823 0.082 0.000 1.028 39 V HN 1.961 nan 8.190 nan 0.000 0.430 40 A N 3.634 126.451 122.820 -0.005 0.000 2.327 40 A HA 0.813 5.133 4.320 -0.000 0.000 0.255 40 A C -0.212 177.390 177.584 0.030 0.000 1.099 40 A CA -0.372 51.640 52.037 -0.041 0.000 0.801 40 A CB 0.211 19.163 19.000 -0.080 0.000 1.062 40 A HN 0.992 nan 8.150 nan 0.000 0.496 41 I N -0.281 120.297 120.570 0.013 0.000 2.619 41 I HA 0.485 4.655 4.170 -0.000 0.000 0.292 41 I C 0.292 176.423 176.117 0.022 0.000 1.100 41 I CA -0.430 60.897 61.300 0.044 0.000 1.043 41 I CB 2.436 40.467 38.000 0.051 0.000 1.239 41 I HN 0.757 nan 8.210 nan 0.000 0.420 42 G N 6.882 115.688 108.800 0.009 0.000 2.416 42 G HA2 0.766 4.726 3.960 -0.000 0.000 0.324 42 G HA3 0.766 4.726 3.960 -0.000 0.000 0.324 42 G C -1.034 173.859 174.900 -0.012 0.000 1.194 42 G CA -0.351 44.746 45.100 -0.006 0.000 0.922 42 G HN 0.439 nan 8.290 nan 0.000 0.467 43 I N 2.160 122.747 120.570 0.029 0.000 2.436 43 I HA 0.424 4.594 4.170 -0.000 0.000 0.289 43 I C -0.229 175.908 176.117 0.034 0.000 1.010 43 I CA -0.457 60.858 61.300 0.025 0.000 1.098 43 I CB 2.097 40.136 38.000 0.064 0.000 1.266 43 I HN 0.184 nan 8.210 nan 0.000 0.434 44 M N 5.108 124.713 119.600 0.009 0.000 2.393 44 M HA 0.403 4.883 4.480 -0.000 0.000 0.299 44 M C -0.412 175.910 176.300 0.037 0.000 1.103 44 M CA -0.668 54.645 55.300 0.022 0.000 0.910 44 M CB 2.565 35.166 32.600 0.002 0.000 1.659 44 M HN 0.559 nan 8.290 nan 0.000 0.445 45 T N 2.218 116.802 114.554 0.049 0.000 2.824 45 T HA 0.841 5.191 4.350 -0.000 0.000 0.280 45 T C -0.864 173.878 174.700 0.069 0.000 0.995 45 T CA -0.633 61.503 62.100 0.060 0.000 1.009 45 T CB 0.808 69.710 68.868 0.057 0.000 0.955 45 T HN 0.629 nan 8.240 nan 0.000 0.452 46 L N 2.602 123.873 121.223 0.080 0.000 2.401 46 L HA 0.695 5.035 4.340 -0.000 0.000 0.266 46 L C -0.282 176.654 176.870 0.111 0.000 0.991 46 L CA -0.925 53.982 54.840 0.111 0.000 0.818 46 L CB 2.873 44.992 42.059 0.100 0.000 1.321 46 L HN 0.734 nan 8.230 nan 0.000 0.413 47 T N 1.885 116.519 114.554 0.133 0.000 2.879 47 T HA 0.475 4.825 4.350 -0.000 0.000 0.290 47 T C -2.715 172.023 174.700 0.064 0.000 0.993 47 T CA -1.187 60.959 62.100 0.077 0.000 0.975 47 T CB 2.289 71.175 68.868 0.030 0.000 0.981 47 T HN 0.282 nan 8.240 nan 0.000 0.439 48 P HA 0.222 nan 4.420 nan 0.000 0.275 48 P C 1.168 178.509 177.300 0.068 0.000 1.266 48 P CA -0.299 62.835 63.100 0.056 0.000 0.793 48 P CB 0.483 32.209 31.700 0.043 0.000 1.074 49 G N 0.282 109.110 108.800 0.047 0.000 2.450 49 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 49 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 49 G C 1.135 176.032 174.900 -0.005 0.000 1.130 49 G CA 0.653 45.772 45.100 0.032 0.000 0.760 49 G HN 0.456 nan 8.290 nan 0.000 0.557 50 E N 0.266 120.458 120.200 -0.012 0.000 2.409 50 E HA 0.006 4.356 4.350 -0.000 0.000 0.198 50 E C 2.572 179.171 176.600 -0.002 0.000 1.024 50 E CA 0.846 57.226 56.400 -0.034 0.000 0.861 50 E CB -0.309 29.375 29.700 -0.027 0.000 0.788 50 E HN 0.324 nan 8.360 nan 0.000 0.521 51 T N 0.103 114.683 114.554 0.043 0.000 2.929 51 T HA -0.141 4.209 4.350 -0.000 0.000 0.271 51 T C 1.886 176.581 174.700 -0.008 0.000 1.085 51 T CA 0.954 63.081 62.100 0.045 0.000 1.125 51 T CB -0.186 68.766 68.868 0.139 0.000 0.874 51 T HN 0.297 nan 8.240 nan 0.000 0.494 52 A N 1.606 124.424 122.820 -0.002 0.000 1.972 52 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 52 A C 2.257 179.823 177.584 -0.030 0.000 1.169 52 A CA 1.360 53.390 52.037 -0.012 0.000 0.635 52 A CB -0.631 18.375 19.000 0.011 0.000 0.810 52 A HN 0.518 nan 8.150 nan 0.000 0.446 53 M N -0.712 118.866 119.600 -0.036 0.000 2.200 53 M HA -0.006 4.474 4.480 -0.000 0.000 0.265 53 M C 1.983 178.254 176.300 -0.048 0.000 1.066 53 M CA 1.337 56.613 55.300 -0.041 0.000 1.127 53 M CB -0.503 32.072 32.600 -0.043 0.000 1.379 53 M HN 0.344 nan 8.290 nan 0.000 0.420 54 I N 0.470 121.009 120.570 -0.053 0.000 2.202 54 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 54 I C 2.820 178.885 176.117 -0.087 0.000 1.091 54 I CA 1.203 62.462 61.300 -0.069 0.000 1.368 54 I CB -0.705 37.246 38.000 -0.081 0.000 1.058 54 I HN 0.254 nan 8.210 nan 0.000 0.410 55 A N 1.195 123.959 122.820 -0.093 0.000 1.902 55 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 55 A C 2.452 179.987 177.584 -0.081 0.000 1.181 55 A CA 1.900 53.879 52.037 -0.096 0.000 0.623 55 A CB -1.472 17.476 19.000 -0.088 0.000 0.818 55 A HN 0.467 nan 8.150 nan 0.000 0.443 56 G N -0.044 108.714 108.800 -0.070 0.000 2.476 56 G HA2 -0.359 3.600 3.960 -0.000 0.000 0.218 56 G HA3 -0.359 3.600 3.960 -0.000 0.000 0.218 56 G C 1.310 176.164 174.900 -0.077 0.000 1.164 56 G CA 1.574 46.631 45.100 -0.071 0.000 0.768 56 G HN 0.578 nan 8.290 nan 0.000 0.560 57 D N 0.341 120.699 120.400 -0.070 0.000 2.092 57 D HA -0.108 4.531 4.640 -0.000 0.000 0.193 57 D C 2.626 178.882 176.300 -0.073 0.000 0.994 57 D CA 0.915 54.874 54.000 -0.068 0.000 0.828 57 D CB -0.359 40.406 40.800 -0.059 0.000 0.963 57 D HN 0.303 nan 8.370 nan 0.000 0.450 58 L N 0.119 121.296 121.223 -0.076 0.000 1.990 58 L HA -0.204 4.136 4.340 -0.000 0.000 0.213 58 L C 2.709 179.534 176.870 -0.075 0.000 1.072 58 L CA 1.478 56.273 54.840 -0.075 0.000 0.755 58 L CB -0.859 41.150 42.059 -0.084 0.000 0.889 58 L HN 0.111 nan 8.230 nan 0.000 0.432 59 A N 0.131 122.903 122.820 -0.081 0.000 1.883 59 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 59 A C 2.267 179.795 177.584 -0.093 0.000 1.186 59 A CA 1.484 53.471 52.037 -0.084 0.000 0.624 59 A CB -0.787 18.160 19.000 -0.089 0.000 0.822 59 A HN 0.372 nan 8.150 nan 0.000 0.444 60 L N -0.920 120.239 121.223 -0.106 0.000 2.079 60 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 60 L C 2.430 179.241 176.870 -0.098 0.000 1.081 60 L CA 1.806 56.571 54.840 -0.124 0.000 0.752 60 L CB -0.388 41.590 42.059 -0.134 0.000 0.896 60 L HN 0.384 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 0.043 4.363 4.320 -0.000 0.000 0.197 61 K C 2.003 178.570 176.600 -0.055 0.000 1.042 61 K CA 0.727 56.976 56.287 -0.064 0.000 0.987 61 K CB 0.107 32.574 32.500 -0.056 0.000 0.779 61 K HN 0.250 nan 8.250 nan 0.000 0.484 62 A N 1.081 123.865 122.820 -0.059 0.000 1.984 62 A HA 0.334 4.653 4.320 -0.000 0.000 0.214 62 A C 0.904 178.460 177.584 -0.045 0.000 1.173 62 A CA 0.916 52.923 52.037 -0.050 0.000 0.673 62 A CB 0.206 19.174 19.000 -0.052 0.000 0.830 62 A HN 0.241 nan 8.150 nan 0.000 0.453 63 A N -1.131 121.658 122.820 -0.051 0.000 2.557 63 A HA 0.527 4.847 4.320 -0.000 0.000 0.292 63 A C -1.708 175.849 177.584 -0.045 0.000 1.139 63 A CA -0.233 51.778 52.037 -0.043 0.000 0.665 63 A CB 0.153 19.128 19.000 -0.041 0.000 1.285 63 A HN -0.054 nan 8.150 nan 0.000 0.433 64 D N 1.093 121.477 120.400 -0.027 0.000 2.558 64 D HA 0.412 5.052 4.640 -0.000 0.000 0.221 64 D C 0.005 176.308 176.300 0.006 0.000 1.143 64 D CA 0.420 54.417 54.000 -0.005 0.000 1.010 64 D CB -0.431 40.378 40.800 0.014 0.000 1.068 64 D HN 0.740 nan 8.370 nan 0.000 0.511 65 V N -0.333 119.560 119.914 -0.035 0.000 3.158 65 V HA 0.664 4.784 4.120 -0.000 0.000 0.315 65 V C -0.257 175.761 176.094 -0.128 0.000 1.148 65 V CA -0.811 61.441 62.300 -0.079 0.000 1.042 65 V CB 2.248 33.998 31.823 -0.123 0.000 1.101 65 V HN 0.315 nan 8.190 nan 0.000 0.448 66 H N 0.070 118.811 119.070 -0.548 0.000 2.821 66 H HA 0.557 5.113 4.556 -0.000 0.000 0.373 66 H C -1.140 173.867 175.328 -0.535 0.000 1.165 66 H CA -0.726 54.966 56.048 -0.593 0.000 1.154 66 H CB 2.582 31.859 29.762 -0.809 0.000 1.765 66 H HN 0.592 nan 8.280 nan 0.000 0.549 67 I N 2.194 122.671 120.570 -0.155 0.000 2.363 67 I HA 0.009 4.179 4.170 -0.000 0.000 0.292 67 I C 1.509 177.724 176.117 0.163 0.000 1.075 67 I CA 0.165 61.442 61.300 -0.039 0.000 1.333 67 I CB 1.036 39.022 38.000 -0.024 0.000 1.415 67 I HN 0.804 nan 8.210 nan 0.000 0.502 68 G N 7.459 116.386 108.800 0.212 0.000 2.414 68 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.215 68 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.215 68 G C 0.294 175.358 174.900 0.273 0.000 1.188 68 G CA 0.720 46.004 45.100 0.308 0.000 0.783 68 G HN 0.655 nan 8.290 nan 0.000 0.537 69 F N -3.025 116.999 119.950 0.125 0.000 2.741 69 F HA 0.715 5.241 4.527 -0.001 0.000 0.311 69 F C -1.592 174.249 175.800 0.068 0.000 1.149 69 F CA -1.603 56.450 58.000 0.088 0.000 0.930 69 F CB 1.497 40.544 39.000 0.079 0.000 1.312 69 F HN 0.038 nan 8.300 nan 0.000 0.450 70 L N 2.124 123.545 121.223 0.331 0.000 2.406 70 L HA 0.502 4.842 4.340 -0.000 0.000 0.272 70 L C -1.784 175.240 176.870 0.257 0.000 0.980 70 L CA -0.378 54.578 54.840 0.193 0.000 0.831 70 L CB 1.578 43.687 42.059 0.084 0.000 1.253 70 L HN 0.812 nan 8.230 nan 0.000 0.406 71 D N 4.400 124.952 120.400 0.253 0.000 2.464 71 D HA 0.194 4.834 4.640 -0.000 0.000 0.243 71 D C 0.861 177.229 176.300 0.114 0.000 1.104 71 D CA -0.478 53.672 54.000 0.250 0.000 0.883 71 D CB 1.114 42.102 40.800 0.312 0.000 1.050 71 D HN 0.650 nan 8.370 nan 0.000 0.524 72 R N 2.182 122.635 120.500 -0.077 0.000 2.323 72 R HA 0.040 4.380 4.340 -0.000 0.000 0.198 72 R C 0.285 176.360 176.300 -0.375 0.000 0.988 72 R CA 0.625 56.565 56.100 -0.267 0.000 1.041 72 R CB -0.230 29.828 30.300 -0.403 0.000 0.926 72 R HN 0.214 nan 8.270 nan 0.000 0.476 73 F N 0.788 120.767 119.950 0.048 0.000 2.298 73 F HA 0.093 4.619 4.527 -0.001 0.000 0.282 73 F C 2.693 178.517 175.800 0.039 0.000 1.045 73 F CA 0.801 58.823 58.000 0.037 0.000 1.280 73 F CB -0.370 38.645 39.000 0.026 0.000 1.114 73 F HN 0.088 nan 8.300 nan 0.000 0.546 74 S N -0.397 115.458 115.700 0.258 0.000 2.461 74 S HA 0.274 4.744 4.470 -0.000 0.000 0.228 74 S C 1.793 176.465 174.600 0.120 0.000 1.005 74 S CA 0.608 58.903 58.200 0.158 0.000 0.942 74 S CB -0.242 63.044 63.200 0.143 0.000 0.776 74 S HN 0.698 nan 8.310 nan 0.000 0.514 75 G N 0.825 109.694 108.800 0.115 0.000 2.132 75 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.234 75 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.234 75 G C 0.145 175.101 174.900 0.095 0.000 0.989 75 G CA -0.072 45.079 45.100 0.086 0.000 0.676 75 G HN 1.220 nan 8.290 nan 0.000 0.522 76 A N -0.525 122.377 122.820 0.137 0.000 2.340 76 A HA 0.861 5.181 4.320 -0.000 0.000 0.268 76 A C -0.180 177.469 177.584 0.108 0.000 1.100 76 A CA 0.246 52.375 52.037 0.154 0.000 0.803 76 A CB 1.281 20.446 19.000 0.275 0.000 1.043 76 A HN 1.676 nan 8.150 nan 0.000 0.488 77 L N 2.640 123.861 121.223 -0.003 0.000 2.516 77 L HA 0.617 4.957 4.340 -0.000 0.000 0.267 77 L C -1.437 175.276 176.870 -0.262 0.000 0.957 77 L CA -0.170 54.598 54.840 -0.120 0.000 0.860 77 L CB 2.080 44.098 42.059 -0.068 0.000 1.265 77 L HN 0.411 nan 8.230 nan 0.000 0.403 78 V N 6.273 125.864 119.914 -0.539 0.000 2.409 78 V HA 0.574 4.694 4.120 -0.000 0.000 0.291 78 V C 0.135 176.073 176.094 -0.259 0.000 1.020 78 V CA -0.418 61.593 62.300 -0.483 0.000 0.848 78 V CB 1.565 32.881 31.823 -0.844 0.000 0.990 78 V HN 0.760 nan 8.190 nan 0.000 0.430 79 I N 3.286 123.784 120.570 -0.120 0.000 2.910 79 I HA 0.911 5.080 4.170 -0.000 0.000 0.310 79 I C -0.858 175.285 176.117 0.044 0.000 1.043 79 I CA -0.927 60.325 61.300 -0.079 0.000 1.053 79 I CB 2.295 40.223 38.000 -0.120 0.000 1.242 79 I HN 0.688 nan 8.210 nan 0.000 0.452 80 Y N 0.934 121.224 120.300 -0.016 0.000 2.655 80 Y HA 0.984 5.534 4.550 -0.000 0.000 0.336 80 Y C -0.212 175.690 175.900 0.002 0.000 1.154 80 Y CA -0.410 57.681 58.100 -0.014 0.000 1.055 80 Y CB 1.166 39.617 38.460 -0.014 0.000 1.295 80 Y HN 1.120 nan 8.280 nan 0.000 0.465 81 G N 0.297 109.197 108.800 0.167 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 -1.121 173.805 174.900 0.044 0.000 1.323 81 G CA -0.563 44.577 45.100 0.067 0.000 0.927 81 G HN 1.411 nan 8.290 nan 0.000 0.486 82 S N -0.619 115.089 115.700 0.013 0.000 2.576 82 S HA 0.347 4.817 4.470 -0.000 0.000 0.272 82 S C 1.658 176.245 174.600 -0.023 0.000 1.352 82 S CA 0.327 58.526 58.200 -0.002 0.000 1.021 82 S CB 1.439 64.638 63.200 -0.002 0.000 0.887 82 S HN 1.493 nan 8.310 nan 0.000 0.542 83 V N 3.038 122.927 119.914 -0.042 0.000 2.332 83 V HA -0.118 4.002 4.120 -0.000 0.000 0.248 83 V C 2.710 178.777 176.094 -0.044 0.000 1.055 83 V CA 2.409 64.672 62.300 -0.063 0.000 1.038 83 V CB -1.809 29.966 31.823 -0.079 0.000 0.651 83 V HN 1.064 nan 8.190 nan 0.000 0.450 84 G N -0.725 108.057 108.800 -0.030 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 1.766 176.650 174.900 -0.028 0.000 1.162 84 G CA 0.945 46.029 45.100 -0.025 0.000 0.777 84 G HN 0.604 nan 8.290 nan 0.000 0.539 85 A N 0.214 123.019 122.820 -0.025 0.000 1.877 85 A HA 0.084 4.404 4.320 -0.000 0.000 0.216 85 A C 2.590 180.151 177.584 -0.038 0.000 1.186 85 A CA 1.795 53.815 52.037 -0.028 0.000 0.620 85 A CB -0.696 18.291 19.000 -0.022 0.000 0.822 85 A HN 0.242 nan 8.150 nan 0.000 0.443 86 V N 0.091 119.981 119.914 -0.039 0.000 2.407 86 V HA -0.266 3.853 4.120 -0.000 0.000 0.248 86 V C 2.519 178.584 176.094 -0.048 0.000 1.055 86 V CA 2.318 64.591 62.300 -0.045 0.000 1.049 86 V CB -0.677 31.123 31.823 -0.037 0.000 0.662 86 V HN 0.768 nan 8.190 nan 0.000 0.455 87 E N 0.054 120.225 120.200 -0.048 0.000 2.072 87 E HA -0.291 4.059 4.350 -0.000 0.000 0.191 87 E C 2.190 178.764 176.600 -0.043 0.000 0.985 87 E CA 1.576 57.946 56.400 -0.050 0.000 0.801 87 E CB 0.031 29.702 29.700 -0.048 0.000 0.750 87 E HN 0.677 nan 8.360 nan 0.000 0.452 88 E N 0.572 120.749 120.200 -0.039 0.000 2.047 88 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 88 E C 1.805 178.380 176.600 -0.041 0.000 0.987 88 E CA 1.516 57.895 56.400 -0.036 0.000 0.799 88 E CB -0.387 29.294 29.700 -0.032 0.000 0.752 88 E HN 0.292 nan 8.360 nan 0.000 0.449 89 A N 0.960 123.751 122.820 -0.047 0.000 1.892 89 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 89 A C 2.373 179.925 177.584 -0.053 0.000 1.188 89 A CA 1.800 53.804 52.037 -0.055 0.000 0.631 89 A CB -0.972 17.989 19.000 -0.064 0.000 0.822 89 A HN 0.374 nan 8.150 nan 0.000 0.447 90 L N -0.522 120.671 121.223 -0.049 0.000 1.994 90 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 90 L C 3.046 179.892 176.870 -0.039 0.000 1.071 90 L CA 1.735 56.548 54.840 -0.044 0.000 0.745 90 L CB -0.602 41.433 42.059 -0.041 0.000 0.892 90 L HN 0.602 nan 8.230 nan 0.000 0.431 91 S N -0.714 114.963 115.700 -0.037 0.000 2.359 91 S HA -0.260 4.210 4.470 -0.000 0.000 0.223 91 S C 2.043 176.623 174.600 -0.034 0.000 1.039 91 S CA 1.412 59.593 58.200 -0.032 0.000 1.042 91 S CB -0.190 62.992 63.200 -0.030 0.000 0.915 91 S HN 0.374 nan 8.310 nan 0.000 0.439 92 Q N 0.489 120.266 119.800 -0.038 0.000 2.084 92 Q HA -0.059 4.281 4.340 -0.000 0.000 0.202 92 Q C 2.489 178.458 176.000 -0.050 0.000 0.978 92 Q CA 2.026 57.805 55.803 -0.041 0.000 0.844 92 Q CB -1.446 27.266 28.738 -0.043 0.000 0.898 92 Q HN 0.670 nan 8.270 nan 0.000 0.426 93 T N 0.928 115.448 114.554 -0.057 0.000 2.821 93 T HA -0.063 4.287 4.350 -0.000 0.000 0.267 93 T C 2.117 176.770 174.700 -0.079 0.000 1.046 93 T CA 1.139 63.196 62.100 -0.072 0.000 1.139 93 T CB -0.161 68.662 68.868 -0.074 0.000 0.871 93 T HN 0.026 nan 8.240 nan 0.000 0.454 94 V N 2.425 122.305 119.914 -0.056 0.000 2.261 94 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 94 V C 2.828 178.896 176.094 -0.043 0.000 1.047 94 V CA 2.096 64.369 62.300 -0.044 0.000 1.015 94 V CB -1.076 30.736 31.823 -0.019 0.000 0.642 94 V HN 0.621 nan 8.190 nan 0.000 0.446 95 S N 1.113 116.792 115.700 -0.034 0.000 2.368 95 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 95 S C 2.133 176.710 174.600 -0.038 0.000 1.030 95 S CA 1.387 59.571 58.200 -0.027 0.000 0.999 95 S CB -1.175 62.012 63.200 -0.022 0.000 0.844 95 S HN 0.575 nan 8.310 nan 0.000 0.459 96 G N 1.946 110.712 108.800 -0.056 0.000 2.442 96 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.219 96 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.219 96 G C 1.431 176.273 174.900 -0.097 0.000 1.141 96 G CA 0.938 45.997 45.100 -0.068 0.000 0.763 96 G HN 0.504 nan 8.290 nan 0.000 0.554 97 L N 0.524 121.659 121.223 -0.147 0.000 2.072 97 L HA 0.076 4.416 4.340 -0.000 0.000 0.205 97 L C 3.150 179.950 176.870 -0.117 0.000 1.079 97 L CA 0.950 55.628 54.840 -0.270 0.000 0.752 97 L CB -0.576 41.199 42.059 -0.473 0.000 0.906 97 L HN 0.313 nan 8.230 nan 0.000 0.436 98 G N -0.569 108.219 108.800 -0.021 0.000 2.422 98 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 98 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 98 G C 1.747 176.670 174.900 0.038 0.000 1.140 98 G CA 0.438 45.573 45.100 0.057 0.000 0.775 98 G HN 0.222 nan 8.290 nan 0.000 0.545 99 R N -0.286 120.217 120.500 0.004 0.000 2.051 99 R HA 0.197 4.537 4.340 -0.000 0.000 0.225 99 R C 2.558 178.862 176.300 0.006 0.000 1.155 99 R CA 0.620 56.721 56.100 0.003 0.000 0.945 99 R CB -0.383 29.911 30.300 -0.011 0.000 0.840 99 R HN 0.317 nan 8.270 nan 0.000 0.432 100 L N 0.439 121.655 121.223 -0.012 0.000 2.083 100 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 100 L C 1.663 178.547 176.870 0.023 0.000 1.083 100 L CA 1.169 56.005 54.840 -0.008 0.000 0.752 100 L CB -0.055 41.983 42.059 -0.034 0.000 0.899 100 L HN 0.290 nan 8.230 nan 0.000 0.433 101 L N -1.747 119.508 121.223 0.053 0.000 2.966 101 L HA 0.200 4.540 4.340 -0.000 0.000 0.262 101 L C 0.323 177.337 176.870 0.240 0.000 1.165 101 L CA -0.184 54.752 54.840 0.160 0.000 0.978 101 L CB 0.238 42.426 42.059 0.216 0.000 1.337 101 L HN 0.168 nan 8.230 nan 0.000 0.563 102 N N 0.393 119.193 118.700 0.167 0.000 2.738 102 N HA -0.280 4.460 4.740 -0.000 0.000 0.249 102 N C -0.398 175.226 175.510 0.189 0.000 1.047 102 N CA 0.523 53.654 53.050 0.136 0.000 0.707 102 N CB -1.466 37.065 38.487 0.074 0.000 0.937 102 N HN 0.362 nan 8.380 nan 0.000 0.545 103 Y N -0.117 120.183 120.300 -0.000 0.000 2.357 103 Y HA 0.123 4.674 4.550 0.002 0.000 0.340 103 Y C 1.555 177.457 175.900 0.003 0.000 1.260 103 Y CA -0.118 57.983 58.100 0.002 0.000 1.425 103 Y CB 0.696 39.157 38.460 0.001 0.000 1.326 103 Y HN 0.027 nan 8.280 nan 0.000 0.580 104 T N 4.609 119.212 114.554 0.081 0.000 2.814 104 T HA 0.292 4.642 4.350 -0.000 0.000 0.297 104 T C -0.397 174.367 174.700 0.107 0.000 0.956 104 T CA -0.374 61.763 62.100 0.061 0.000 1.123 104 T CB -0.090 68.784 68.868 0.011 0.000 0.902 104 T HN 0.238 nan 8.240 nan 0.000 0.528 105 L N 3.114 124.386 121.223 0.081 0.000 2.347 105 L HA 0.780 5.120 4.340 -0.000 0.000 0.268 105 L C 0.562 177.463 176.870 0.052 0.000 1.019 105 L CA -0.719 54.166 54.840 0.074 0.000 0.806 105 L CB 0.990 43.083 42.059 0.057 0.000 1.339 105 L HN 0.841 nan 8.230 nan 0.000 0.463 106 C N -3.054 116.272 119.300 0.045 0.000 3.235 106 C HA 0.738 5.198 4.460 -0.000 0.000 0.351 106 C C -0.596 174.412 174.990 0.029 0.000 1.520 106 C CA -0.894 58.146 59.018 0.038 0.000 1.474 106 C CB 1.588 29.355 27.740 0.043 0.000 2.019 106 C HN 0.701 nan 8.230 nan 0.000 0.446 107 E N 0.959 121.177 120.200 0.029 0.000 2.313 107 E HA 0.276 4.626 4.350 -0.000 0.000 0.272 107 E C -0.481 176.133 176.600 0.023 0.000 1.038 107 E CA -0.173 56.240 56.400 0.022 0.000 0.863 107 E CB 1.314 31.027 29.700 0.022 0.000 1.060 107 E HN 0.812 nan 8.360 nan 0.000 0.402 108 M N 1.977 121.581 119.600 0.007 0.000 2.233 108 M HA 0.129 4.609 4.480 -0.000 0.000 0.350 108 M C -0.364 175.926 176.300 -0.017 0.000 1.176 108 M CA 0.204 55.500 55.300 -0.006 0.000 1.150 108 M CB 0.503 33.088 32.600 -0.025 0.000 1.530 108 M HN 0.542 nan 8.290 nan 0.000 0.459 109 T N 2.134 116.662 114.554 -0.043 0.000 2.901 109 T HA 0.777 5.127 4.350 -0.000 0.000 0.293 109 T C -1.356 173.095 174.700 -0.414 0.000 1.084 109 T CA -1.148 60.899 62.100 -0.087 0.000 1.008 109 T CB 1.907 70.863 68.868 0.146 0.000 1.170 109 T HN 0.724 nan 8.240 nan 0.000 0.509 110 K N 0.271 120.425 120.400 -0.409 0.000 2.546 110 K HA 0.661 4.981 4.320 -0.000 0.000 0.264 110 K C -1.613 174.864 176.600 -0.206 0.000 0.937 110 K CA -0.862 55.149 56.287 -0.460 0.000 0.833 110 K CB 2.140 34.513 32.500 -0.212 0.000 1.378 110 K HN 0.543 nan 8.250 nan 0.000 0.432 111 S N 1.900 117.538 115.700 -0.105 0.000 2.561 111 S HA 0.631 5.101 4.470 -0.000 0.000 0.303 111 S C -0.611 174.021 174.600 0.053 0.000 1.110 111 S CA -0.807 57.441 58.200 0.080 0.000 1.034 111 S CB 0.677 64.018 63.200 0.235 0.000 1.010 111 S HN 0.456 nan 8.310 nan 0.000 0.482 112 L N 2.320 123.588 121.223 0.074 0.000 2.371 112 L HA 0.772 5.112 4.340 -0.000 0.000 0.262 112 L C -0.176 176.776 176.870 0.137 0.000 1.006 112 L CA -0.865 54.048 54.840 0.121 0.000 0.818 112 L CB 1.424 43.538 42.059 0.092 0.000 1.354 112 L HN 0.555 nan 8.230 nan 0.000 0.415 113 E N 0.000 120.325 120.200 0.208 0.000 2.725 113 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 113 E CA 0.000 56.443 56.400 0.072 0.000 0.976 113 E CB 0.000 29.723 29.700 0.039 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440