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_H 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 1.261 121.464 120.200 0.005 0.000 2.272 4 E HA 0.358 4.708 4.350 0.000 0.000 0.269 4 E C -1.378 175.227 176.600 0.007 0.000 0.877 4 E CA -0.658 55.745 56.400 0.006 0.000 0.755 4 E CB 2.219 31.922 29.700 0.006 0.000 1.192 4 E HN 0.212 nan 8.360 nan 0.000 0.422 5 R N 2.802 123.306 120.500 0.008 0.000 2.295 5 R HA 0.478 4.818 4.340 0.000 0.000 0.324 5 R C -0.415 175.892 176.300 0.011 0.000 0.968 5 R CA -0.682 55.424 56.100 0.010 0.000 0.837 5 R CB 0.969 31.275 30.300 0.009 0.000 1.133 5 R HN 0.324 nan 8.270 nan 0.000 0.450 6 I N 4.682 125.261 120.570 0.014 0.000 2.509 6 I HA 0.388 4.558 4.170 0.000 0.000 0.293 6 I C 0.361 176.490 176.117 0.020 0.000 1.020 6 I CA -0.997 60.312 61.300 0.015 0.000 1.088 6 I CB 1.867 39.876 38.000 0.016 0.000 1.267 6 I HN 0.533 nan 8.210 nan 0.000 0.430 7 I N 5.085 125.665 120.570 0.017 0.000 2.428 7 I HA 0.240 4.410 4.170 0.000 0.000 0.289 7 I C -0.008 176.124 176.117 0.024 0.000 1.019 7 I CA -0.380 60.932 61.300 0.020 0.000 1.351 7 I CB 0.715 38.720 38.000 0.009 0.000 1.412 7 I HN 0.459 nan 8.210 nan 0.000 0.513 8 Q N 6.163 125.989 119.800 0.043 0.000 2.337 8 Q HA 0.309 4.649 4.340 0.000 0.000 0.264 8 Q C -1.210 174.821 176.000 0.052 0.000 1.007 8 Q CA -0.551 55.286 55.803 0.057 0.000 0.727 8 Q CB 1.977 30.769 28.738 0.090 0.000 1.256 8 Q HN 0.522 nan 8.270 nan 0.000 0.467 9 E N 3.263 123.447 120.200 -0.027 0.000 2.166 9 E HA 0.130 4.480 4.350 0.000 0.000 0.279 9 E C -0.656 175.883 176.600 -0.101 0.000 1.095 9 E CA -0.190 56.117 56.400 -0.155 0.000 0.888 9 E CB 0.244 29.857 29.700 -0.146 0.000 1.041 9 E HN 0.350 nan 8.360 nan 0.000 0.414 10 F N 1.512 121.461 119.950 -0.002 0.000 2.385 10 F HA 0.564 5.091 4.527 0.000 0.000 0.336 10 F C -0.067 175.731 175.800 -0.004 0.000 1.100 10 F CA -1.208 56.791 58.000 -0.002 0.000 1.116 10 F CB 0.589 39.589 39.000 0.000 0.000 1.166 10 F HN 0.071 nan 8.300 nan 0.000 0.511 11 V N -0.167 119.865 119.914 0.196 0.000 3.087 11 V HA 0.692 4.812 4.120 0.000 0.000 0.306 11 V C -2.775 173.381 176.094 0.104 0.000 1.187 11 V CA -2.076 60.295 62.300 0.117 0.000 0.999 11 V CB 1.072 32.910 31.823 0.025 0.000 1.049 11 V HN 0.757 nan 8.190 nan 0.000 0.431 12 P HA 0.518 nan 4.420 nan 0.000 0.271 12 P C 0.352 177.647 177.300 -0.008 0.000 1.216 12 P CA 0.459 63.581 63.100 0.038 0.000 0.776 12 P CB 0.721 32.440 31.700 0.032 0.000 0.881 13 G N 1.527 110.310 108.800 -0.029 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 -0.819 173.981 174.900 -0.167 0.000 1.212 13 G CA -0.716 44.336 45.100 -0.080 0.000 0.939 13 G HN 0.411 nan 8.290 nan 0.000 0.513 14 K N 0.625 120.846 120.400 -0.297 0.000 2.389 14 K HA 0.324 4.644 4.320 0.000 0.000 0.261 14 K C -0.649 175.596 176.600 -0.591 0.000 1.014 14 K CA -0.215 55.653 56.287 -0.699 0.000 0.920 14 K CB 1.504 33.400 32.500 -1.006 0.000 1.149 14 K HN 0.599 nan 8.250 nan 0.000 0.444 15 Q N 1.984 121.615 119.800 -0.282 0.000 2.352 15 Q HA 0.227 4.567 4.340 0.000 0.000 0.270 15 Q C -1.632 174.488 176.000 0.200 0.000 1.006 15 Q CA -0.697 55.118 55.803 0.019 0.000 0.880 15 Q CB 2.025 30.756 28.738 -0.012 0.000 1.392 15 Q HN 0.300 nan 8.270 nan 0.000 0.401 16 V N 4.043 124.090 119.914 0.222 0.000 2.334 16 V HA 0.192 4.312 4.120 0.000 0.000 0.267 16 V C 0.666 176.813 176.094 0.088 0.000 1.040 16 V CA 0.017 62.404 62.300 0.145 0.000 0.866 16 V CB 0.807 32.696 31.823 0.110 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 0.197 4.547 4.350 0.000 0.000 0.260 17 T C 0.239 174.968 174.700 0.048 0.000 1.051 17 T CA 0.928 63.059 62.100 0.052 0.000 1.141 17 T CB -0.060 68.834 68.868 0.043 0.000 0.879 17 T HN 0.549 nan 8.240 nan 0.000 0.459 18 L N -1.827 119.427 121.223 0.052 0.000 2.466 18 L HA 0.919 5.259 4.340 0.000 0.000 0.258 18 L C -1.484 175.423 176.870 0.062 0.000 0.973 18 L CA -1.808 53.066 54.840 0.058 0.000 0.826 18 L CB 1.688 43.778 42.059 0.051 0.000 1.372 18 L HN -0.148 nan 8.230 nan 0.000 0.409 19 A N 0.716 123.581 122.820 0.074 0.000 2.651 19 A HA 0.685 5.005 4.320 0.000 0.000 0.290 19 A C -1.530 176.106 177.584 0.087 0.000 1.185 19 A CA -0.206 51.867 52.037 0.060 0.000 0.746 19 A CB -0.038 18.977 19.000 0.025 0.000 1.213 19 A HN 0.957 nan 8.150 nan 0.000 0.429 20 H N 2.071 121.138 119.070 -0.005 0.000 2.538 20 H HA 0.639 5.195 4.556 0.000 0.000 0.353 20 H C -0.890 174.432 175.328 -0.010 0.000 1.109 20 H CA -0.623 55.423 56.048 -0.004 0.000 1.192 20 H CB 1.377 31.142 29.762 0.004 0.000 1.555 20 H HN 0.577 nan 8.280 nan 0.000 0.518 21 L N 6.950 127.943 121.223 -0.382 0.000 2.295 21 L HA 0.471 4.811 4.340 0.000 0.000 0.285 21 L C -1.214 175.533 176.870 -0.205 0.000 1.035 21 L CA -0.562 54.148 54.840 -0.216 0.000 0.806 21 L CB 0.628 42.575 42.059 -0.187 0.000 1.214 21 L HN 0.791 nan 8.230 nan 0.000 0.426 22 I N 5.507 126.056 120.570 -0.035 0.000 2.495 22 I HA 0.314 4.484 4.170 0.000 0.000 0.277 22 I C 0.216 176.297 176.117 -0.060 0.000 1.045 22 I CA -0.429 60.878 61.300 0.012 0.000 1.135 22 I CB 1.667 39.731 38.000 0.108 0.000 1.241 22 I HN 0.728 nan 8.210 nan 0.000 0.469 23 A N 4.062 126.798 122.820 -0.141 0.000 2.363 23 A HA 0.486 4.806 4.320 0.000 0.000 0.270 23 A C 0.101 177.473 177.584 -0.352 0.000 1.121 23 A CA 0.002 51.809 52.037 -0.383 0.000 0.800 23 A CB -0.282 18.389 19.000 -0.549 0.000 1.052 23 A HN 0.937 nan 8.150 nan 0.000 0.493 24 H N -0.110 118.973 119.070 0.020 0.000 2.794 24 H HA -0.116 4.440 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 -1.499 28.272 29.762 0.014 0.000 1.600 24 H HN 0.601 nan 8.280 nan 0.000 0.410 25 P HA 0.079 nan 4.420 nan 0.000 0.220 25 P C 1.054 178.391 177.300 0.060 0.000 1.152 25 P CA 1.602 64.739 63.100 0.063 0.000 0.812 25 P CB 0.620 32.345 31.700 0.042 0.000 0.792 26 G N 0.191 109.027 108.800 0.060 0.000 2.690 26 G HA2 -0.206 3.754 3.960 0.000 0.000 0.686 26 G HA3 -0.206 3.754 3.960 0.000 0.000 0.686 26 G C 0.486 175.402 174.900 0.026 0.000 1.277 26 G CA -0.059 45.067 45.100 0.044 0.000 0.799 26 G HN 0.210 nan 8.290 nan 0.000 0.613 27 E N -0.124 120.087 120.200 0.018 0.000 2.106 27 E HA -0.153 4.197 4.350 0.000 0.000 0.192 27 E C 2.019 178.624 176.600 0.007 0.000 0.984 27 E CA 1.603 58.007 56.400 0.008 0.000 0.806 27 E CB -0.011 29.691 29.700 0.004 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 -0.227 4.123 4.350 0.000 0.000 0.193 28 E C 2.243 178.851 176.600 0.014 0.000 0.994 28 E CA 1.191 57.597 56.400 0.010 0.000 0.800 28 E CB -0.183 29.523 29.700 0.010 0.000 0.752 28 E HN 0.264 nan 8.360 nan 0.000 0.447 29 L N 0.934 122.169 121.223 0.020 0.000 2.042 29 L HA -0.108 4.232 4.340 0.000 0.000 0.210 29 L C 2.327 179.215 176.870 0.029 0.000 1.076 29 L CA 2.270 57.126 54.840 0.027 0.000 0.749 29 L CB -0.839 41.241 42.059 0.034 0.000 0.893 29 L HN 0.260 nan 8.230 nan 0.000 0.432 30 A N -0.789 122.044 122.820 0.021 0.000 1.908 30 A HA -0.292 4.028 4.320 0.000 0.000 0.218 30 A C 2.463 180.054 177.584 0.011 0.000 1.181 30 A CA 2.132 54.177 52.037 0.013 0.000 0.627 30 A CB -0.620 18.375 19.000 -0.008 0.000 0.818 30 A HN 0.496 nan 8.150 nan 0.000 0.445 31 K N -0.564 119.839 120.400 0.006 0.000 2.026 31 K HA -0.157 4.163 4.320 0.000 0.000 0.208 31 K C 2.034 178.640 176.600 0.009 0.000 1.048 31 K CA 1.410 57.699 56.287 0.002 0.000 0.929 31 K CB -0.080 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 0.729 121.137 120.400 0.013 0.000 2.032 32 K HA -0.141 4.179 4.320 0.000 0.000 0.209 32 K C 2.070 178.685 176.600 0.025 0.000 1.048 32 K CA 1.392 57.687 56.287 0.013 0.000 0.927 32 K CB -0.348 32.162 32.500 0.016 0.000 0.712 32 K HN 0.293 nan 8.250 nan 0.000 0.441 33 I N -0.043 120.561 120.570 0.056 0.000 2.546 33 I HA -0.118 4.052 4.170 0.000 0.000 0.255 33 I C 0.890 177.095 176.117 0.147 0.000 1.163 33 I CA 0.878 62.250 61.300 0.121 0.000 1.457 33 I CB -0.219 37.872 38.000 0.151 0.000 1.092 33 I HN 0.377 nan 8.210 nan 0.000 0.434 34 G N 1.840 110.689 108.800 0.082 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 -0.017 174.940 174.900 0.095 0.000 1.085 34 G CA 0.161 45.305 45.100 0.073 0.000 0.845 34 G HN 0.363 nan 8.290 nan 0.000 0.494 35 V N -3.788 116.142 119.914 0.026 0.000 3.102 35 V HA 0.969 5.090 4.120 0.000 0.000 0.312 35 V C -2.210 173.772 176.094 -0.187 0.000 1.135 35 V CA -2.816 59.425 62.300 -0.099 0.000 1.022 35 V CB 1.735 33.510 31.823 -0.082 0.000 1.056 35 V HN 0.082 nan 8.190 nan 0.000 0.436 36 P HA 0.274 nan 4.420 nan 0.000 0.269 36 P C -0.879 176.312 177.300 -0.182 0.000 1.215 36 P CA 0.238 63.163 63.100 -0.291 0.000 0.780 36 P CB 0.325 31.758 31.700 -0.445 0.000 0.898 37 D N 1.102 121.440 120.400 -0.104 0.000 2.383 37 D HA 0.418 5.058 4.640 0.000 0.000 0.248 37 D C 0.388 176.663 176.300 -0.040 0.000 1.170 37 D CA 0.595 54.563 54.000 -0.054 0.000 0.977 37 D CB 0.250 41.032 40.800 -0.029 0.000 1.120 37 D HN 0.468 nan 8.370 nan 0.000 0.481 38 A N -0.340 122.477 122.820 -0.006 0.000 2.887 38 A HA -0.075 4.245 4.320 0.000 0.000 0.257 38 A C 0.212 177.805 177.584 0.016 0.000 1.372 38 A CA 1.098 53.145 52.037 0.016 0.000 0.879 38 A CB -2.464 16.542 19.000 0.011 0.000 1.082 38 A HN 1.103 nan 8.150 nan 0.000 0.703 39 V N -4.404 115.513 119.914 0.004 0.000 2.914 39 V HA 0.993 5.113 4.120 0.000 0.000 0.314 39 V C 0.478 176.577 176.094 0.008 0.000 1.084 39 V CA -0.601 61.716 62.300 0.027 0.000 0.963 39 V CB 1.446 33.318 31.823 0.081 0.000 1.025 39 V HN 1.949 nan 8.190 nan 0.000 0.432 40 A N 3.554 126.370 122.820 -0.006 0.000 2.327 40 A HA 0.822 5.142 4.320 0.000 0.000 0.255 40 A C -0.217 177.384 177.584 0.027 0.000 1.099 40 A CA -0.412 51.599 52.037 -0.044 0.000 0.801 40 A CB 0.241 19.193 19.000 -0.080 0.000 1.062 40 A HN 0.996 nan 8.150 nan 0.000 0.496 41 I N -0.354 120.223 120.570 0.011 0.000 2.656 41 I HA 0.473 4.643 4.170 0.000 0.000 0.292 41 I C 0.286 176.414 176.117 0.019 0.000 1.144 41 I CA -0.428 60.898 61.300 0.043 0.000 1.038 41 I CB 2.405 40.436 38.000 0.051 0.000 1.244 41 I HN 0.763 nan 8.210 nan 0.000 0.420 42 G N 6.888 115.693 108.800 0.008 0.000 2.416 42 G HA2 0.767 4.727 3.960 0.000 0.000 0.324 42 G HA3 0.767 4.727 3.960 0.000 0.000 0.324 42 G C -1.006 173.887 174.900 -0.011 0.000 1.194 42 G CA -0.359 44.736 45.100 -0.008 0.000 0.922 42 G HN 0.441 nan 8.290 nan 0.000 0.467 43 I N 2.074 122.661 120.570 0.028 0.000 2.436 43 I HA 0.417 4.587 4.170 0.000 0.000 0.289 43 I C -0.243 175.894 176.117 0.034 0.000 1.010 43 I CA -0.450 60.865 61.300 0.025 0.000 1.098 43 I CB 2.114 40.154 38.000 0.067 0.000 1.266 43 I HN 0.185 nan 8.210 nan 0.000 0.434 44 M N 5.039 124.644 119.600 0.009 0.000 2.393 44 M HA 0.399 4.879 4.480 0.000 0.000 0.299 44 M C -0.399 175.923 176.300 0.036 0.000 1.103 44 M CA -0.676 54.637 55.300 0.022 0.000 0.910 44 M CB 2.577 35.177 32.600 0.001 0.000 1.659 44 M HN 0.559 nan 8.290 nan 0.000 0.445 45 T N 2.234 116.818 114.554 0.049 0.000 2.794 45 T HA 0.832 5.182 4.350 0.000 0.000 0.280 45 T C -0.857 173.885 174.700 0.069 0.000 0.987 45 T CA -0.630 61.506 62.100 0.060 0.000 0.993 45 T CB 0.722 69.624 68.868 0.056 0.000 0.939 45 T HN 0.622 nan 8.240 nan 0.000 0.449 46 L N 2.670 123.941 121.223 0.080 0.000 2.401 46 L HA 0.696 5.036 4.340 0.000 0.000 0.266 46 L C -0.232 176.706 176.870 0.113 0.000 0.991 46 L CA -0.931 53.977 54.840 0.112 0.000 0.818 46 L CB 2.845 44.964 42.059 0.100 0.000 1.321 46 L HN 0.719 nan 8.230 nan 0.000 0.413 47 T N 1.952 116.587 114.554 0.136 0.000 2.879 47 T HA 0.474 4.824 4.350 0.000 0.000 0.290 47 T C -2.702 172.039 174.700 0.068 0.000 0.993 47 T CA -1.171 60.976 62.100 0.078 0.000 0.975 47 T CB 2.301 71.186 68.868 0.030 0.000 0.981 47 T HN 0.288 nan 8.240 nan 0.000 0.439 48 P HA 0.222 nan 4.420 nan 0.000 0.277 48 P C 1.163 178.505 177.300 0.069 0.000 1.276 48 P CA -0.296 62.838 63.100 0.057 0.000 0.788 48 P CB 0.483 32.210 31.700 0.044 0.000 1.114 49 G N 0.253 109.082 108.800 0.048 0.000 2.450 49 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 49 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 49 G C 1.126 176.024 174.900 -0.003 0.000 1.130 49 G CA 0.649 45.769 45.100 0.032 0.000 0.760 49 G HN 0.455 nan 8.290 nan 0.000 0.557 50 E N 0.281 120.475 120.200 -0.011 0.000 2.409 50 E HA 0.005 4.355 4.350 0.000 0.000 0.198 50 E C 2.564 179.164 176.600 -0.001 0.000 1.024 50 E CA 0.853 57.234 56.400 -0.032 0.000 0.861 50 E CB -0.317 29.368 29.700 -0.025 0.000 0.788 50 E HN 0.323 nan 8.360 nan 0.000 0.521 51 T N 0.120 114.700 114.554 0.044 0.000 2.929 51 T HA -0.137 4.213 4.350 0.000 0.000 0.271 51 T C 1.899 176.594 174.700 -0.010 0.000 1.085 51 T CA 0.949 63.076 62.100 0.044 0.000 1.125 51 T CB -0.195 68.757 68.868 0.140 0.000 0.874 51 T HN 0.303 nan 8.240 nan 0.000 0.494 52 A N 1.592 124.410 122.820 -0.003 0.000 1.978 52 A HA -0.086 4.234 4.320 0.000 0.000 0.220 52 A C 2.254 179.819 177.584 -0.031 0.000 1.170 52 A CA 1.437 53.467 52.037 -0.013 0.000 0.636 52 A CB -0.645 18.361 19.000 0.010 0.000 0.810 52 A HN 0.519 nan 8.150 nan 0.000 0.448 53 M N -0.806 118.771 119.600 -0.037 0.000 2.200 53 M HA 0.014 4.494 4.480 0.000 0.000 0.265 53 M C 1.980 178.250 176.300 -0.049 0.000 1.066 53 M CA 1.278 56.553 55.300 -0.041 0.000 1.127 53 M CB -0.465 32.108 32.600 -0.043 0.000 1.379 53 M HN 0.348 nan 8.290 nan 0.000 0.420 54 I N 0.454 120.991 120.570 -0.054 0.000 2.202 54 I HA -0.207 3.963 4.170 0.000 0.000 0.242 54 I C 2.806 178.870 176.117 -0.089 0.000 1.091 54 I CA 1.196 62.454 61.300 -0.071 0.000 1.368 54 I CB -0.707 37.242 38.000 -0.084 0.000 1.058 54 I HN 0.246 nan 8.210 nan 0.000 0.410 55 A N 1.199 123.961 122.820 -0.096 0.000 1.933 55 A HA -0.124 4.196 4.320 0.000 0.000 0.218 55 A C 2.445 179.979 177.584 -0.083 0.000 1.175 55 A CA 1.892 53.870 52.037 -0.098 0.000 0.628 55 A CB -1.451 17.495 19.000 -0.090 0.000 0.814 55 A HN 0.472 nan 8.150 nan 0.000 0.444 56 G N -0.053 108.704 108.800 -0.072 0.000 2.446 56 G HA2 -0.344 3.616 3.960 0.000 0.000 0.217 56 G HA3 -0.344 3.616 3.960 0.000 0.000 0.217 56 G C 1.312 176.165 174.900 -0.078 0.000 1.168 56 G CA 1.526 46.582 45.100 -0.073 0.000 0.771 56 G HN 0.570 nan 8.290 nan 0.000 0.551 57 D N 0.391 120.748 120.400 -0.071 0.000 2.092 57 D HA -0.111 4.529 4.640 0.000 0.000 0.193 57 D C 2.629 178.885 176.300 -0.074 0.000 0.994 57 D CA 0.930 54.888 54.000 -0.069 0.000 0.828 57 D CB -0.367 40.397 40.800 -0.060 0.000 0.963 57 D HN 0.302 nan 8.370 nan 0.000 0.450 58 L N 0.118 121.295 121.223 -0.077 0.000 1.989 58 L HA -0.201 4.139 4.340 0.000 0.000 0.211 58 L C 2.715 179.539 176.870 -0.076 0.000 1.071 58 L CA 1.457 56.252 54.840 -0.076 0.000 0.749 58 L CB -0.848 41.160 42.059 -0.085 0.000 0.890 58 L HN 0.105 nan 8.230 nan 0.000 0.431 59 A N 0.149 122.920 122.820 -0.083 0.000 1.883 59 A HA -0.185 4.135 4.320 0.000 0.000 0.217 59 A C 2.269 179.797 177.584 -0.095 0.000 1.186 59 A CA 1.527 53.513 52.037 -0.085 0.000 0.624 59 A CB -0.792 18.153 19.000 -0.091 0.000 0.822 59 A HN 0.374 nan 8.150 nan 0.000 0.444 60 L N -0.970 120.188 121.223 -0.107 0.000 2.079 60 L HA -0.209 4.131 4.340 0.000 0.000 0.210 60 L C 2.427 179.236 176.870 -0.100 0.000 1.081 60 L CA 1.754 56.518 54.840 -0.126 0.000 0.752 60 L CB -0.370 41.607 42.059 -0.136 0.000 0.896 60 L HN 0.381 nan 8.230 nan 0.000 0.433 61 K N -0.588 119.764 120.400 -0.081 0.000 2.365 61 K HA 0.048 4.368 4.320 0.000 0.000 0.197 61 K C 2.012 178.578 176.600 -0.056 0.000 1.042 61 K CA 0.722 56.970 56.287 -0.065 0.000 0.987 61 K CB 0.114 32.580 32.500 -0.057 0.000 0.779 61 K HN 0.243 nan 8.250 nan 0.000 0.484 62 A N 1.118 123.902 122.820 -0.060 0.000 1.984 62 A HA 0.323 4.643 4.320 0.000 0.000 0.214 62 A C 0.919 178.475 177.584 -0.046 0.000 1.173 62 A CA 0.951 52.957 52.037 -0.051 0.000 0.673 62 A CB 0.189 19.157 19.000 -0.053 0.000 0.830 62 A HN 0.244 nan 8.150 nan 0.000 0.453 63 A N -1.140 121.649 122.820 -0.053 0.000 2.557 63 A HA 0.527 4.847 4.320 0.000 0.000 0.292 63 A C -1.700 175.856 177.584 -0.047 0.000 1.139 63 A CA -0.219 51.792 52.037 -0.044 0.000 0.665 63 A CB 0.160 19.135 19.000 -0.042 0.000 1.285 63 A HN -0.049 nan 8.150 nan 0.000 0.433 64 D N 1.089 121.472 120.400 -0.028 0.000 2.558 64 D HA 0.412 5.052 4.640 0.000 0.000 0.221 64 D C 0.002 176.304 176.300 0.004 0.000 1.143 64 D CA 0.402 54.398 54.000 -0.007 0.000 1.010 64 D CB -0.437 40.371 40.800 0.013 0.000 1.068 64 D HN 0.735 nan 8.370 nan 0.000 0.511 65 V N -0.303 119.586 119.914 -0.041 0.000 3.113 65 V HA 0.663 4.783 4.120 0.000 0.000 0.316 65 V C -0.251 175.759 176.094 -0.141 0.000 1.125 65 V CA -0.811 61.438 62.300 -0.084 0.000 1.026 65 V CB 2.235 33.983 31.823 -0.125 0.000 1.080 65 V HN 0.316 nan 8.190 nan 0.000 0.444 66 H N 0.132 118.871 119.070 -0.551 0.000 2.821 66 H HA 0.553 5.109 4.556 0.000 0.000 0.373 66 H C -1.118 173.883 175.328 -0.544 0.000 1.165 66 H CA -0.715 54.974 56.048 -0.599 0.000 1.154 66 H CB 2.572 31.843 29.762 -0.818 0.000 1.765 66 H HN 0.594 nan 8.280 nan 0.000 0.549 67 I N 2.256 122.732 120.570 -0.156 0.000 2.363 67 I HA 0.002 4.172 4.170 0.000 0.000 0.292 67 I C 1.527 177.744 176.117 0.166 0.000 1.075 67 I CA 0.171 61.447 61.300 -0.039 0.000 1.333 67 I CB 0.994 38.980 38.000 -0.024 0.000 1.415 67 I HN 0.806 nan 8.210 nan 0.000 0.502 68 G N 7.500 116.431 108.800 0.218 0.000 2.433 68 G HA2 -0.084 3.876 3.960 0.000 0.000 0.216 68 G HA3 -0.084 3.876 3.960 0.000 0.000 0.216 68 G C 0.296 175.360 174.900 0.273 0.000 1.186 68 G CA 0.740 46.023 45.100 0.306 0.000 0.779 68 G HN 0.658 nan 8.290 nan 0.000 0.543 69 F N -3.035 116.989 119.950 0.124 0.000 2.741 69 F HA 0.712 5.239 4.527 -0.000 0.000 0.311 69 F C -1.577 174.263 175.800 0.068 0.000 1.149 69 F CA -1.600 56.453 58.000 0.088 0.000 0.930 69 F CB 1.495 40.542 39.000 0.078 0.000 1.312 69 F HN 0.043 nan 8.300 nan 0.000 0.450 70 L N 2.184 123.600 121.223 0.321 0.000 2.406 70 L HA 0.504 4.844 4.340 0.000 0.000 0.272 70 L C -1.779 175.241 176.870 0.250 0.000 0.980 70 L CA -0.375 54.576 54.840 0.186 0.000 0.831 70 L CB 1.536 43.643 42.059 0.081 0.000 1.253 70 L HN 0.811 nan 8.230 nan 0.000 0.406 71 D N 4.370 124.919 120.400 0.248 0.000 2.464 71 D HA 0.200 4.840 4.640 0.000 0.000 0.243 71 D C 0.826 177.195 176.300 0.114 0.000 1.104 71 D CA -0.485 53.664 54.000 0.248 0.000 0.883 71 D CB 1.142 42.130 40.800 0.313 0.000 1.050 71 D HN 0.652 nan 8.370 nan 0.000 0.524 72 R N 2.225 122.679 120.500 -0.077 0.000 2.323 72 R HA 0.065 4.405 4.340 0.000 0.000 0.198 72 R C 0.309 176.393 176.300 -0.359 0.000 0.988 72 R CA 0.567 56.510 56.100 -0.262 0.000 1.041 72 R CB -0.212 29.849 30.300 -0.397 0.000 0.926 72 R HN 0.215 nan 8.270 nan 0.000 0.476 73 F N 0.779 120.758 119.950 0.048 0.000 2.298 73 F HA 0.097 4.624 4.527 -0.000 0.000 0.282 73 F C 2.679 178.502 175.800 0.038 0.000 1.045 73 F CA 0.791 58.813 58.000 0.036 0.000 1.280 73 F CB -0.332 38.684 39.000 0.025 0.000 1.114 73 F HN 0.088 nan 8.300 nan 0.000 0.546 74 S N -0.414 115.439 115.700 0.256 0.000 2.470 74 S HA 0.278 4.748 4.470 0.000 0.000 0.225 74 S C 1.796 176.467 174.600 0.119 0.000 1.006 74 S CA 0.616 58.910 58.200 0.156 0.000 0.934 74 S CB -0.204 63.081 63.200 0.143 0.000 0.778 74 S HN 0.690 nan 8.310 nan 0.000 0.517 75 G N 0.840 109.709 108.800 0.115 0.000 2.132 75 G HA2 -0.021 3.939 3.960 0.000 0.000 0.234 75 G HA3 -0.021 3.939 3.960 0.000 0.000 0.234 75 G C 0.160 175.116 174.900 0.093 0.000 0.989 75 G CA -0.067 45.084 45.100 0.085 0.000 0.676 75 G HN 1.221 nan 8.290 nan 0.000 0.522 76 A N -0.524 122.378 122.820 0.136 0.000 2.340 76 A HA 0.846 5.166 4.320 0.000 0.000 0.268 76 A C -0.157 177.489 177.584 0.103 0.000 1.100 76 A CA 0.351 52.478 52.037 0.151 0.000 0.803 76 A CB 1.233 20.397 19.000 0.273 0.000 1.043 76 A HN 1.683 nan 8.150 nan 0.000 0.488 77 L N 2.572 123.791 121.223 -0.007 0.000 2.516 77 L HA 0.614 4.954 4.340 0.000 0.000 0.267 77 L C -1.427 175.285 176.870 -0.262 0.000 0.957 77 L CA -0.168 54.598 54.840 -0.123 0.000 0.860 77 L CB 2.109 44.125 42.059 -0.071 0.000 1.265 77 L HN 0.408 nan 8.230 nan 0.000 0.403 78 V N 6.290 125.882 119.914 -0.536 0.000 2.409 78 V HA 0.561 4.681 4.120 0.000 0.000 0.291 78 V C 0.143 176.082 176.094 -0.258 0.000 1.020 78 V CA -0.421 61.593 62.300 -0.477 0.000 0.848 78 V CB 1.523 32.851 31.823 -0.825 0.000 0.990 78 V HN 0.757 nan 8.190 nan 0.000 0.430 79 I N 3.318 123.816 120.570 -0.121 0.000 2.863 79 I HA 0.907 5.077 4.170 0.000 0.000 0.311 79 I C -0.791 175.352 176.117 0.044 0.000 1.026 79 I CA -0.896 60.356 61.300 -0.080 0.000 1.077 79 I CB 2.224 40.151 38.000 -0.121 0.000 1.262 79 I HN 0.683 nan 8.210 nan 0.000 0.461 80 Y N 0.983 121.274 120.300 -0.016 0.000 2.655 80 Y HA 0.988 5.538 4.550 -0.000 0.000 0.336 80 Y C -0.180 175.722 175.900 0.003 0.000 1.154 80 Y CA -0.408 57.684 58.100 -0.014 0.000 1.055 80 Y CB 1.163 39.615 38.460 -0.013 0.000 1.295 80 Y HN 1.113 nan 8.280 nan 0.000 0.465 81 G N 0.295 109.198 108.800 0.170 0.000 2.339 81 G HA2 0.377 4.337 3.960 0.000 0.000 0.275 81 G HA3 0.377 4.337 3.960 0.000 0.000 0.275 81 G C -1.115 173.812 174.900 0.045 0.000 1.323 81 G CA -0.558 44.585 45.100 0.072 0.000 0.927 81 G HN 1.408 nan 8.290 nan 0.000 0.486 82 S N -0.626 115.083 115.700 0.014 0.000 2.576 82 S HA 0.356 4.826 4.470 0.000 0.000 0.272 82 S C 1.640 176.227 174.600 -0.023 0.000 1.352 82 S CA 0.340 58.539 58.200 -0.002 0.000 1.021 82 S CB 1.448 64.647 63.200 -0.001 0.000 0.887 82 S HN 1.487 nan 8.310 nan 0.000 0.542 83 V N 3.018 122.907 119.914 -0.042 0.000 2.392 83 V HA -0.102 4.018 4.120 0.000 0.000 0.249 83 V C 2.686 178.754 176.094 -0.044 0.000 1.059 83 V CA 2.382 64.645 62.300 -0.063 0.000 1.051 83 V CB -1.779 29.996 31.823 -0.079 0.000 0.658 83 V HN 1.061 nan 8.190 nan 0.000 0.455 84 G N -0.714 108.069 108.800 -0.029 0.000 2.394 84 G HA2 -0.115 3.845 3.960 0.000 0.000 0.215 84 G HA3 -0.115 3.845 3.960 0.000 0.000 0.215 84 G C 1.765 176.648 174.900 -0.027 0.000 1.165 84 G CA 0.913 45.998 45.100 -0.025 0.000 0.784 84 G HN 0.596 nan 8.290 nan 0.000 0.535 85 A N 0.225 123.030 122.820 -0.025 0.000 1.873 85 A HA 0.089 4.409 4.320 0.000 0.000 0.215 85 A C 2.587 180.148 177.584 -0.039 0.000 1.186 85 A CA 1.777 53.797 52.037 -0.028 0.000 0.616 85 A CB -0.692 18.294 19.000 -0.022 0.000 0.823 85 A HN 0.236 nan 8.150 nan 0.000 0.442 86 V N 0.076 119.966 119.914 -0.039 0.000 2.343 86 V HA -0.267 3.853 4.120 0.000 0.000 0.247 86 V C 2.523 178.588 176.094 -0.049 0.000 1.051 86 V CA 2.326 64.599 62.300 -0.046 0.000 1.036 86 V CB -0.669 31.131 31.823 -0.038 0.000 0.654 86 V HN 0.767 nan 8.190 nan 0.000 0.451 87 E N 0.046 120.217 120.200 -0.049 0.000 2.077 87 E HA -0.296 4.054 4.350 0.000 0.000 0.193 87 E C 2.192 178.766 176.600 -0.044 0.000 0.989 87 E CA 1.630 57.999 56.400 -0.050 0.000 0.800 87 E CB 0.015 29.686 29.700 -0.048 0.000 0.746 87 E HN 0.676 nan 8.360 nan 0.000 0.452 88 E N 0.549 120.726 120.200 -0.039 0.000 2.047 88 E HA -0.132 4.218 4.350 0.000 0.000 0.191 88 E C 1.800 178.375 176.600 -0.042 0.000 0.987 88 E CA 1.520 57.898 56.400 -0.037 0.000 0.799 88 E CB -0.387 29.294 29.700 -0.032 0.000 0.752 88 E HN 0.298 nan 8.360 nan 0.000 0.449 89 A N 0.980 123.771 122.820 -0.048 0.000 1.892 89 A HA -0.206 4.114 4.320 0.000 0.000 0.218 89 A C 2.372 179.923 177.584 -0.054 0.000 1.188 89 A CA 1.831 53.835 52.037 -0.056 0.000 0.631 89 A CB -1.003 17.957 19.000 -0.066 0.000 0.822 89 A HN 0.371 nan 8.150 nan 0.000 0.447 90 L N -0.515 120.678 121.223 -0.050 0.000 1.970 90 L HA -0.212 4.128 4.340 0.000 0.000 0.212 90 L C 3.032 179.878 176.870 -0.040 0.000 1.071 90 L CA 1.783 56.597 54.840 -0.044 0.000 0.751 90 L CB -0.657 41.377 42.059 -0.042 0.000 0.889 90 L HN 0.598 nan 8.230 nan 0.000 0.432 91 S N -0.711 114.966 115.700 -0.037 0.000 2.365 91 S HA -0.270 4.200 4.470 0.000 0.000 0.225 91 S C 2.044 176.624 174.600 -0.034 0.000 1.039 91 S CA 1.520 59.701 58.200 -0.032 0.000 1.033 91 S CB -0.201 62.982 63.200 -0.030 0.000 0.887 91 S HN 0.382 nan 8.310 nan 0.000 0.447 92 Q N 0.387 120.164 119.800 -0.039 0.000 2.084 92 Q HA -0.052 4.288 4.340 0.000 0.000 0.202 92 Q C 2.490 178.460 176.000 -0.051 0.000 0.978 92 Q CA 1.978 57.756 55.803 -0.041 0.000 0.844 92 Q CB -1.395 27.317 28.738 -0.043 0.000 0.898 92 Q HN 0.669 nan 8.270 nan 0.000 0.426 93 T N 0.967 115.487 114.554 -0.057 0.000 2.821 93 T HA -0.066 4.284 4.350 0.000 0.000 0.267 93 T C 2.125 176.778 174.700 -0.079 0.000 1.046 93 T CA 1.163 63.219 62.100 -0.073 0.000 1.139 93 T CB -0.168 68.655 68.868 -0.074 0.000 0.871 93 T HN 0.026 nan 8.240 nan 0.000 0.454 94 V N 2.439 122.320 119.914 -0.056 0.000 2.261 94 V HA -0.191 3.929 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 2.094 64.368 62.300 -0.043 0.000 1.015 94 V CB -1.085 30.727 31.823 -0.018 0.000 0.642 94 V HN 0.624 nan 8.190 nan 0.000 0.446 95 S N 1.107 116.787 115.700 -0.033 0.000 2.382 95 S HA -0.126 4.344 4.470 0.000 0.000 0.228 95 S C 2.121 176.698 174.600 -0.038 0.000 1.027 95 S CA 1.385 59.569 58.200 -0.026 0.000 0.991 95 S CB -1.136 62.051 63.200 -0.021 0.000 0.823 95 S HN 0.574 nan 8.310 nan 0.000 0.469 96 G N 1.866 110.633 108.800 -0.056 0.000 2.422 96 G HA2 -0.043 3.917 3.960 0.000 0.000 0.218 96 G HA3 -0.043 3.917 3.960 0.000 0.000 0.218 96 G C 1.428 176.269 174.900 -0.097 0.000 1.146 96 G CA 0.876 45.935 45.100 -0.068 0.000 0.769 96 G HN 0.503 nan 8.290 nan 0.000 0.547 97 L N 0.536 121.671 121.223 -0.146 0.000 2.072 97 L HA 0.082 4.422 4.340 0.000 0.000 0.205 97 L C 3.151 179.955 176.870 -0.111 0.000 1.079 97 L CA 0.942 55.620 54.840 -0.269 0.000 0.752 97 L CB -0.577 41.199 42.059 -0.472 0.000 0.906 97 L HN 0.307 nan 8.230 nan 0.000 0.436 98 G N -0.524 108.267 108.800 -0.016 0.000 2.422 98 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 98 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 98 G C 1.748 176.673 174.900 0.041 0.000 1.140 98 G CA 0.491 45.628 45.100 0.061 0.000 0.775 98 G HN 0.225 nan 8.290 nan 0.000 0.545 99 R N -0.301 120.203 120.500 0.006 0.000 2.051 99 R HA 0.197 4.537 4.340 0.000 0.000 0.225 99 R C 2.555 178.859 176.300 0.007 0.000 1.155 99 R CA 0.642 56.745 56.100 0.004 0.000 0.945 99 R CB -0.371 29.923 30.300 -0.011 0.000 0.840 99 R HN 0.324 nan 8.270 nan 0.000 0.432 100 L N 0.401 121.617 121.223 -0.011 0.000 2.093 100 L HA -0.118 4.222 4.340 0.000 0.000 0.208 100 L C 1.650 178.535 176.870 0.024 0.000 1.085 100 L CA 1.112 55.948 54.840 -0.007 0.000 0.755 100 L CB -0.026 42.013 42.059 -0.034 0.000 0.904 100 L HN 0.283 nan 8.230 nan 0.000 0.435 101 L N -1.718 119.538 121.223 0.054 0.000 2.966 101 L HA 0.200 4.540 4.340 0.000 0.000 0.262 101 L C 0.324 177.339 176.870 0.242 0.000 1.165 101 L CA -0.182 54.755 54.840 0.162 0.000 0.978 101 L CB 0.232 42.421 42.059 0.218 0.000 1.337 101 L HN 0.168 nan 8.230 nan 0.000 0.563 102 N N 0.392 119.192 118.700 0.168 0.000 2.738 102 N HA -0.281 4.459 4.740 0.000 0.000 0.249 102 N C -0.393 175.229 175.510 0.187 0.000 1.047 102 N CA 0.520 53.652 53.050 0.136 0.000 0.707 102 N CB -1.464 37.067 38.487 0.074 0.000 0.937 102 N HN 0.359 nan 8.380 nan 0.000 0.545 103 Y N -0.118 120.182 120.300 0.000 0.000 2.357 103 Y HA 0.119 4.669 4.550 0.000 0.000 0.340 103 Y C 1.548 177.450 175.900 0.003 0.000 1.260 103 Y CA -0.100 58.002 58.100 0.002 0.000 1.425 103 Y CB 0.695 39.156 38.460 0.001 0.000 1.326 103 Y HN 0.028 nan 8.280 nan 0.000 0.580 104 T N 4.668 119.268 114.554 0.076 0.000 2.814 104 T HA 0.292 4.642 4.350 0.000 0.000 0.297 104 T C -0.389 174.373 174.700 0.104 0.000 0.956 104 T CA -0.371 61.764 62.100 0.059 0.000 1.123 104 T CB -0.104 68.769 68.868 0.008 0.000 0.902 104 T HN 0.239 nan 8.240 nan 0.000 0.528 105 L N 3.122 124.394 121.223 0.080 0.000 2.347 105 L HA 0.787 5.127 4.340 0.000 0.000 0.268 105 L C 0.561 177.462 176.870 0.052 0.000 1.019 105 L CA -0.708 54.177 54.840 0.074 0.000 0.806 105 L CB 0.996 43.090 42.059 0.058 0.000 1.339 105 L HN 0.846 nan 8.230 nan 0.000 0.463 106 C N -3.077 116.250 119.300 0.045 0.000 3.235 106 C HA 0.736 5.196 4.460 0.000 0.000 0.351 106 C C -0.635 174.373 174.990 0.030 0.000 1.520 106 C CA -0.883 58.158 59.018 0.038 0.000 1.474 106 C CB 1.620 29.386 27.740 0.043 0.000 2.019 106 C HN 0.702 nan 8.230 nan 0.000 0.446 107 E N 0.970 121.188 120.200 0.030 0.000 2.313 107 E HA 0.284 4.634 4.350 0.000 0.000 0.272 107 E C -0.483 176.132 176.600 0.025 0.000 1.038 107 E CA -0.179 56.235 56.400 0.023 0.000 0.863 107 E CB 1.343 31.057 29.700 0.023 0.000 1.060 107 E HN 0.816 nan 8.360 nan 0.000 0.402 108 M N 1.932 121.537 119.600 0.009 0.000 2.233 108 M HA 0.134 4.614 4.480 0.000 0.000 0.350 108 M C -0.340 175.953 176.300 -0.013 0.000 1.176 108 M CA 0.194 55.492 55.300 -0.003 0.000 1.150 108 M CB 0.526 33.112 32.600 -0.023 0.000 1.530 108 M HN 0.547 nan 8.290 nan 0.000 0.459 109 T N 2.018 116.551 114.554 -0.036 0.000 2.901 109 T HA 0.777 5.127 4.350 0.000 0.000 0.293 109 T C -1.374 173.091 174.700 -0.392 0.000 1.084 109 T CA -1.146 60.909 62.100 -0.074 0.000 1.008 109 T CB 1.894 70.861 68.868 0.166 0.000 1.170 109 T HN 0.725 nan 8.240 nan 0.000 0.509 110 K N 0.289 120.454 120.400 -0.393 0.000 2.546 110 K HA 0.660 4.980 4.320 0.000 0.000 0.264 110 K C -1.615 174.862 176.600 -0.206 0.000 0.937 110 K CA -0.859 55.160 56.287 -0.447 0.000 0.833 110 K CB 2.136 34.512 32.500 -0.206 0.000 1.378 110 K HN 0.545 nan 8.250 nan 0.000 0.432 111 S N 1.928 117.560 115.700 -0.114 0.000 2.561 111 S HA 0.633 5.103 4.470 0.000 0.000 0.303 111 S C -0.617 174.013 174.600 0.050 0.000 1.110 111 S CA -0.804 57.441 58.200 0.076 0.000 1.034 111 S CB 0.675 64.015 63.200 0.233 0.000 1.010 111 S HN 0.458 nan 8.310 nan 0.000 0.482 112 L N 2.309 123.576 121.223 0.072 0.000 2.371 112 L HA 0.772 5.112 4.340 0.000 0.000 0.262 112 L C -0.180 176.772 176.870 0.137 0.000 1.006 112 L CA -0.872 54.039 54.840 0.119 0.000 0.818 112 L CB 1.422 43.535 42.059 0.091 0.000 1.354 112 L HN 0.551 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 29.724 29.700 0.040 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440