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_u 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 1.239 121.442 120.200 0.005 0.000 2.272 4 E HA 0.361 4.711 4.350 0.000 0.000 0.269 4 E C -1.388 175.217 176.600 0.007 0.000 0.877 4 E CA -0.662 55.742 56.400 0.006 0.000 0.755 4 E CB 2.240 31.944 29.700 0.006 0.000 1.192 4 E HN 0.214 nan 8.360 nan 0.000 0.422 5 R N 2.771 123.275 120.500 0.008 0.000 2.295 5 R HA 0.481 4.821 4.340 0.000 0.000 0.324 5 R C -0.431 175.875 176.300 0.011 0.000 0.968 5 R CA -0.689 55.417 56.100 0.010 0.000 0.837 5 R CB 0.983 31.288 30.300 0.009 0.000 1.133 5 R HN 0.323 nan 8.270 nan 0.000 0.450 6 I N 4.699 125.277 120.570 0.014 0.000 2.509 6 I HA 0.387 4.558 4.170 0.000 0.000 0.293 6 I C 0.369 176.498 176.117 0.021 0.000 1.020 6 I CA -0.990 60.319 61.300 0.015 0.000 1.088 6 I CB 1.859 39.869 38.000 0.016 0.000 1.267 6 I HN 0.534 nan 8.210 nan 0.000 0.430 7 I N 5.118 125.699 120.570 0.018 0.000 2.428 7 I HA 0.238 4.408 4.170 0.000 0.000 0.289 7 I C -0.003 176.129 176.117 0.025 0.000 1.019 7 I CA -0.378 60.935 61.300 0.021 0.000 1.351 7 I CB 0.714 38.720 38.000 0.010 0.000 1.412 7 I HN 0.461 nan 8.210 nan 0.000 0.513 8 Q N 6.130 125.957 119.800 0.045 0.000 2.337 8 Q HA 0.311 4.651 4.340 0.000 0.000 0.264 8 Q C -1.227 174.809 176.000 0.060 0.000 1.007 8 Q CA -0.554 55.285 55.803 0.060 0.000 0.727 8 Q CB 1.979 30.771 28.738 0.090 0.000 1.256 8 Q HN 0.522 nan 8.270 nan 0.000 0.467 9 E N 3.280 123.469 120.200 -0.019 0.000 2.166 9 E HA 0.130 4.481 4.350 0.000 0.000 0.279 9 E C -0.646 175.901 176.600 -0.089 0.000 1.095 9 E CA -0.197 56.118 56.400 -0.142 0.000 0.888 9 E CB 0.236 29.853 29.700 -0.138 0.000 1.041 9 E HN 0.354 nan 8.360 nan 0.000 0.414 10 F N 1.538 121.487 119.950 -0.002 0.000 2.385 10 F HA 0.559 5.086 4.527 0.000 0.000 0.336 10 F C -0.047 175.750 175.800 -0.004 0.000 1.100 10 F CA -1.187 56.812 58.000 -0.002 0.000 1.116 10 F CB 0.581 39.581 39.000 0.000 0.000 1.166 10 F HN 0.069 nan 8.300 nan 0.000 0.511 11 V N -0.227 119.803 119.914 0.194 0.000 3.087 11 V HA 0.684 4.805 4.120 0.000 0.000 0.306 11 V C -2.779 173.376 176.094 0.102 0.000 1.187 11 V CA -2.066 60.303 62.300 0.115 0.000 0.999 11 V CB 1.052 32.890 31.823 0.025 0.000 1.049 11 V HN 0.760 nan 8.190 nan 0.000 0.431 12 P HA 0.521 nan 4.420 nan 0.000 0.271 12 P C 0.345 177.640 177.300 -0.010 0.000 1.216 12 P CA 0.461 63.583 63.100 0.036 0.000 0.776 12 P CB 0.724 32.442 31.700 0.031 0.000 0.881 13 G N 1.528 110.310 108.800 -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 -0.168 0.000 1.212 13 G CA -0.718 44.334 45.100 -0.081 0.000 0.939 13 G HN 0.411 nan 8.290 nan 0.000 0.513 14 K N 0.626 120.847 120.400 -0.298 0.000 2.389 14 K HA 0.327 4.647 4.320 0.000 0.000 0.261 14 K C -0.648 175.594 176.600 -0.596 0.000 1.014 14 K CA -0.217 55.651 56.287 -0.698 0.000 0.920 14 K CB 1.500 33.402 32.500 -0.997 0.000 1.149 14 K HN 0.601 nan 8.250 nan 0.000 0.444 15 Q N 1.991 121.617 119.800 -0.290 0.000 2.352 15 Q HA 0.223 4.563 4.340 0.000 0.000 0.270 15 Q C -1.642 174.475 176.000 0.195 0.000 1.006 15 Q CA -0.694 55.119 55.803 0.016 0.000 0.880 15 Q CB 2.015 30.745 28.738 -0.012 0.000 1.392 15 Q HN 0.302 nan 8.270 nan 0.000 0.401 16 V N 4.014 124.060 119.914 0.220 0.000 2.334 16 V HA 0.195 4.315 4.120 0.000 0.000 0.267 16 V C 0.669 176.816 176.094 0.088 0.000 1.040 16 V CA 0.013 62.401 62.300 0.146 0.000 0.866 16 V CB 0.812 32.703 31.823 0.112 0.000 1.019 16 V HN 0.994 nan 8.190 nan 0.000 0.468 17 T N 5.387 119.984 114.554 0.072 0.000 2.937 17 T HA 0.204 4.555 4.350 0.000 0.000 0.260 17 T C 0.228 174.957 174.700 0.049 0.000 1.051 17 T CA 0.931 63.063 62.100 0.052 0.000 1.141 17 T CB -0.060 68.834 68.868 0.044 0.000 0.879 17 T HN 0.552 nan 8.240 nan 0.000 0.459 18 L N -1.892 119.363 121.223 0.053 0.000 2.506 18 L HA 0.914 5.254 4.340 0.000 0.000 0.257 18 L C -1.531 175.378 176.870 0.064 0.000 0.964 18 L CA -1.804 53.072 54.840 0.059 0.000 0.836 18 L CB 1.665 43.757 42.059 0.054 0.000 1.384 18 L HN -0.149 nan 8.230 nan 0.000 0.410 19 A N 0.660 123.525 122.820 0.075 0.000 2.651 19 A HA 0.686 5.006 4.320 0.000 0.000 0.290 19 A C -1.545 176.090 177.584 0.087 0.000 1.185 19 A CA -0.205 51.868 52.037 0.061 0.000 0.746 19 A CB -0.010 19.005 19.000 0.025 0.000 1.213 19 A HN 0.962 nan 8.150 nan 0.000 0.429 20 H N 2.077 121.144 119.070 -0.005 0.000 2.495 20 H HA 0.640 5.196 4.556 0.000 0.000 0.348 20 H C -0.856 174.467 175.328 -0.010 0.000 1.113 20 H CA -0.620 55.427 56.048 -0.003 0.000 1.195 20 H CB 1.369 31.134 29.762 0.005 0.000 1.521 20 H HN 0.581 nan 8.280 nan 0.000 0.509 21 L N 6.930 127.944 121.223 -0.347 0.000 2.295 21 L HA 0.470 4.810 4.340 0.000 0.000 0.285 21 L C -1.216 175.549 176.870 -0.177 0.000 1.035 21 L CA -0.558 54.165 54.840 -0.195 0.000 0.806 21 L CB 0.630 42.584 42.059 -0.175 0.000 1.214 21 L HN 0.790 nan 8.230 nan 0.000 0.426 22 I N 5.496 126.053 120.570 -0.022 0.000 2.495 22 I HA 0.312 4.482 4.170 0.000 0.000 0.277 22 I C 0.186 176.271 176.117 -0.053 0.000 1.045 22 I CA -0.432 60.881 61.300 0.021 0.000 1.135 22 I CB 1.673 39.739 38.000 0.111 0.000 1.241 22 I HN 0.726 nan 8.210 nan 0.000 0.469 23 A N 4.039 126.781 122.820 -0.130 0.000 2.363 23 A HA 0.495 4.815 4.320 0.000 0.000 0.270 23 A C 0.098 177.485 177.584 -0.329 0.000 1.121 23 A CA -0.012 51.804 52.037 -0.369 0.000 0.800 23 A CB -0.272 18.411 19.000 -0.528 0.000 1.052 23 A HN 0.936 nan 8.150 nan 0.000 0.493 24 H N -0.097 118.985 119.070 0.020 0.000 2.794 24 H HA -0.117 4.439 4.556 0.000 0.000 0.334 24 H C -2.241 173.101 175.328 0.023 0.000 1.154 24 H CA 0.283 56.342 56.048 0.018 0.000 1.129 24 H CB -1.490 28.281 29.762 0.014 0.000 1.600 24 H HN 0.600 nan 8.280 nan 0.000 0.410 25 P HA 0.071 nan 4.420 nan 0.000 0.220 25 P C 1.064 178.400 177.300 0.060 0.000 1.152 25 P CA 1.611 64.749 63.100 0.063 0.000 0.812 25 P CB 0.609 32.334 31.700 0.041 0.000 0.792 26 G N 0.188 109.024 108.800 0.060 0.000 2.690 26 G HA2 -0.210 3.750 3.960 0.000 0.000 0.686 26 G HA3 -0.210 3.750 3.960 0.000 0.000 0.686 26 G C 0.497 175.413 174.900 0.026 0.000 1.277 26 G CA -0.056 45.070 45.100 0.043 0.000 0.799 26 G HN 0.214 nan 8.290 nan 0.000 0.613 27 E N -0.138 120.072 120.200 0.017 0.000 2.106 27 E HA -0.155 4.195 4.350 0.000 0.000 0.192 27 E C 2.024 178.628 176.600 0.007 0.000 0.984 27 E CA 1.616 58.020 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 0.678 nan 8.360 nan 0.000 0.458 28 E N 0.232 120.438 120.200 0.011 0.000 2.031 28 E HA -0.225 4.125 4.350 0.000 0.000 0.193 28 E C 2.248 178.856 176.600 0.014 0.000 0.994 28 E CA 1.171 57.577 56.400 0.010 0.000 0.800 28 E CB -0.187 29.519 29.700 0.010 0.000 0.752 28 E HN 0.264 nan 8.360 nan 0.000 0.447 29 L N 0.953 122.188 121.223 0.020 0.000 2.042 29 L HA -0.110 4.230 4.340 0.000 0.000 0.210 29 L C 2.326 179.213 176.870 0.029 0.000 1.076 29 L CA 2.273 57.129 54.840 0.026 0.000 0.749 29 L CB -0.833 41.246 42.059 0.033 0.000 0.893 29 L HN 0.262 nan 8.230 nan 0.000 0.432 30 A N -0.762 122.071 122.820 0.021 0.000 1.908 30 A HA -0.292 4.029 4.320 0.000 0.000 0.218 30 A C 2.460 180.051 177.584 0.011 0.000 1.181 30 A CA 2.120 54.164 52.037 0.012 0.000 0.627 30 A CB -0.628 18.366 19.000 -0.009 0.000 0.818 30 A HN 0.496 nan 8.150 nan 0.000 0.445 31 K N -0.536 119.867 120.400 0.006 0.000 2.026 31 K HA -0.172 4.148 4.320 0.000 0.000 0.208 31 K C 2.043 178.649 176.600 0.010 0.000 1.048 31 K CA 1.493 57.782 56.287 0.002 0.000 0.929 31 K CB -0.087 32.413 32.500 -0.001 0.000 0.713 31 K HN 0.197 nan 8.250 nan 0.000 0.439 32 K N 0.703 121.111 120.400 0.014 0.000 2.032 32 K HA -0.145 4.175 4.320 0.000 0.000 0.209 32 K C 2.078 178.694 176.600 0.028 0.000 1.048 32 K CA 1.418 57.714 56.287 0.015 0.000 0.927 32 K CB -0.355 32.155 32.500 0.017 0.000 0.712 32 K HN 0.301 nan 8.250 nan 0.000 0.441 33 I N -0.098 120.507 120.570 0.058 0.000 2.546 33 I HA -0.112 4.058 4.170 0.000 0.000 0.255 33 I C 0.886 177.096 176.117 0.154 0.000 1.163 33 I CA 0.859 62.234 61.300 0.125 0.000 1.457 33 I CB -0.194 37.897 38.000 0.152 0.000 1.092 33 I HN 0.376 nan 8.210 nan 0.000 0.434 34 G N 1.848 110.700 108.800 0.086 0.000 2.248 34 G HA2 -0.161 3.799 3.960 0.000 0.000 0.252 34 G HA3 -0.161 3.799 3.960 0.000 0.000 0.252 34 G C -0.008 174.951 174.900 0.099 0.000 1.085 34 G CA 0.163 45.309 45.100 0.077 0.000 0.845 34 G HN 0.355 nan 8.290 nan 0.000 0.494 35 V N -3.739 116.192 119.914 0.029 0.000 3.074 35 V HA 0.973 5.093 4.120 0.000 0.000 0.314 35 V C -2.174 173.808 176.094 -0.187 0.000 1.117 35 V CA -2.821 59.421 62.300 -0.096 0.000 1.014 35 V CB 1.737 33.511 31.823 -0.081 0.000 1.057 35 V HN 0.079 nan 8.190 nan 0.000 0.438 36 P HA 0.283 nan 4.420 nan 0.000 0.269 36 P C -0.898 176.291 177.300 -0.186 0.000 1.215 36 P CA 0.211 63.135 63.100 -0.293 0.000 0.780 36 P CB 0.334 31.765 31.700 -0.449 0.000 0.898 37 D N 0.983 121.319 120.400 -0.107 0.000 2.354 37 D HA 0.422 5.062 4.640 0.000 0.000 0.247 37 D C 0.374 176.648 176.300 -0.043 0.000 1.138 37 D CA 0.592 54.558 54.000 -0.056 0.000 0.958 37 D CB 0.256 41.038 40.800 -0.031 0.000 1.144 37 D HN 0.469 nan 8.370 nan 0.000 0.458 38 A N -0.290 122.524 122.820 -0.009 0.000 2.887 38 A HA -0.072 4.248 4.320 0.000 0.000 0.257 38 A C 0.199 177.790 177.584 0.011 0.000 1.372 38 A CA 1.086 53.130 52.037 0.013 0.000 0.879 38 A CB -2.460 16.544 19.000 0.008 0.000 1.082 38 A HN 1.106 nan 8.150 nan 0.000 0.703 39 V N -4.406 115.507 119.914 -0.002 0.000 2.962 39 V HA 0.992 5.112 4.120 0.000 0.000 0.313 39 V C 0.469 176.564 176.094 0.003 0.000 1.099 39 V CA -0.613 61.700 62.300 0.021 0.000 0.971 39 V CB 1.435 33.301 31.823 0.071 0.000 1.028 39 V HN 1.957 nan 8.190 nan 0.000 0.430 40 A N 3.554 126.367 122.820 -0.011 0.000 2.327 40 A HA 0.812 5.132 4.320 0.000 0.000 0.255 40 A C -0.214 177.385 177.584 0.026 0.000 1.099 40 A CA -0.379 51.631 52.037 -0.045 0.000 0.801 40 A CB 0.209 19.160 19.000 -0.081 0.000 1.062 40 A HN 0.984 nan 8.150 nan 0.000 0.496 41 I N -0.268 120.309 120.570 0.011 0.000 2.619 41 I HA 0.491 4.661 4.170 0.000 0.000 0.292 41 I C 0.297 176.427 176.117 0.022 0.000 1.100 41 I CA -0.434 60.892 61.300 0.043 0.000 1.043 41 I CB 2.445 40.475 38.000 0.050 0.000 1.239 41 I HN 0.757 nan 8.210 nan 0.000 0.420 42 G N 6.835 115.641 108.800 0.009 0.000 2.416 42 G HA2 0.770 4.731 3.960 0.000 0.000 0.324 42 G HA3 0.770 4.731 3.960 0.000 0.000 0.324 42 G C -1.056 173.837 174.900 -0.011 0.000 1.194 42 G CA -0.355 44.742 45.100 -0.005 0.000 0.922 42 G HN 0.438 nan 8.290 nan 0.000 0.467 43 I N 2.101 122.688 120.570 0.029 0.000 2.436 43 I HA 0.421 4.591 4.170 0.000 0.000 0.289 43 I C -0.241 175.897 176.117 0.034 0.000 1.010 43 I CA -0.468 60.847 61.300 0.025 0.000 1.098 43 I CB 2.128 40.167 38.000 0.064 0.000 1.266 43 I HN 0.186 nan 8.210 nan 0.000 0.434 44 M N 5.054 124.660 119.600 0.009 0.000 2.395 44 M HA 0.406 4.886 4.480 0.000 0.000 0.307 44 M C -0.391 175.931 176.300 0.037 0.000 1.091 44 M CA -0.676 54.637 55.300 0.022 0.000 0.919 44 M CB 2.553 35.154 32.600 0.002 0.000 1.662 44 M HN 0.557 nan 8.290 nan 0.000 0.440 45 T N 2.231 116.815 114.554 0.050 0.000 2.794 45 T HA 0.832 5.182 4.350 0.000 0.000 0.280 45 T C -0.864 173.878 174.700 0.070 0.000 0.987 45 T CA -0.637 61.499 62.100 0.060 0.000 0.993 45 T CB 0.748 69.650 68.868 0.057 0.000 0.939 45 T HN 0.621 nan 8.240 nan 0.000 0.449 46 L N 2.649 123.921 121.223 0.081 0.000 2.388 46 L HA 0.710 5.050 4.340 0.000 0.000 0.264 46 L C -0.218 176.719 176.870 0.112 0.000 0.998 46 L CA -0.932 53.976 54.840 0.113 0.000 0.817 46 L CB 2.845 44.967 42.059 0.104 0.000 1.338 46 L HN 0.725 nan 8.230 nan 0.000 0.414 47 T N 1.840 116.474 114.554 0.134 0.000 2.881 47 T HA 0.472 4.822 4.350 0.000 0.000 0.290 47 T C -2.717 172.021 174.700 0.063 0.000 1.000 47 T CA -1.166 60.980 62.100 0.076 0.000 0.978 47 T CB 2.298 71.183 68.868 0.028 0.000 0.997 47 T HN 0.288 nan 8.240 nan 0.000 0.443 48 P HA 0.221 nan 4.420 nan 0.000 0.277 48 P C 1.175 178.516 177.300 0.069 0.000 1.271 48 P CA -0.298 62.835 63.100 0.056 0.000 0.795 48 P CB 0.487 32.213 31.700 0.043 0.000 1.101 49 G N 0.378 109.207 108.800 0.049 0.000 2.450 49 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 49 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 49 G C 1.133 176.031 174.900 -0.002 0.000 1.130 49 G CA 0.692 45.812 45.100 0.033 0.000 0.760 49 G HN 0.461 nan 8.290 nan 0.000 0.557 50 E N 0.276 120.470 120.200 -0.011 0.000 2.409 50 E HA -0.000 4.350 4.350 0.000 0.000 0.198 50 E C 2.578 179.178 176.600 -0.000 0.000 1.024 50 E CA 0.900 57.281 56.400 -0.032 0.000 0.861 50 E CB -0.338 29.347 29.700 -0.026 0.000 0.788 50 E HN 0.336 nan 8.360 nan 0.000 0.521 51 T N 0.101 114.682 114.554 0.045 0.000 2.929 51 T HA -0.144 4.206 4.350 0.000 0.000 0.271 51 T C 1.895 176.590 174.700 -0.008 0.000 1.085 51 T CA 0.969 63.098 62.100 0.047 0.000 1.125 51 T CB -0.195 68.758 68.868 0.143 0.000 0.874 51 T HN 0.305 nan 8.240 nan 0.000 0.494 52 A N 1.582 124.401 122.820 -0.002 0.000 1.972 52 A HA -0.066 4.254 4.320 0.000 0.000 0.219 52 A C 2.253 179.819 177.584 -0.030 0.000 1.169 52 A CA 1.381 53.411 52.037 -0.012 0.000 0.635 52 A CB -0.640 18.367 19.000 0.011 0.000 0.810 52 A HN 0.521 nan 8.150 nan 0.000 0.446 53 M N -0.748 118.831 119.600 -0.036 0.000 2.200 53 M HA 0.009 4.489 4.480 0.000 0.000 0.265 53 M C 1.967 178.238 176.300 -0.049 0.000 1.066 53 M CA 1.291 56.567 55.300 -0.041 0.000 1.127 53 M CB -0.486 32.088 32.600 -0.043 0.000 1.379 53 M HN 0.345 nan 8.290 nan 0.000 0.420 54 I N 0.482 121.020 120.570 -0.053 0.000 2.202 54 I HA -0.206 3.964 4.170 0.000 0.000 0.242 54 I C 2.820 178.884 176.117 -0.088 0.000 1.091 54 I CA 1.194 62.452 61.300 -0.070 0.000 1.368 54 I CB -0.717 37.233 38.000 -0.083 0.000 1.058 54 I HN 0.249 nan 8.210 nan 0.000 0.410 55 A N 1.230 123.993 122.820 -0.095 0.000 1.902 55 A HA -0.124 4.196 4.320 0.000 0.000 0.217 55 A C 2.454 179.989 177.584 -0.082 0.000 1.181 55 A CA 1.893 53.872 52.037 -0.098 0.000 0.623 55 A CB -1.477 17.470 19.000 -0.089 0.000 0.818 55 A HN 0.467 nan 8.150 nan 0.000 0.443 56 G N -0.011 108.747 108.800 -0.071 0.000 2.476 56 G HA2 -0.367 3.594 3.960 0.000 0.000 0.218 56 G HA3 -0.367 3.594 3.960 0.000 0.000 0.218 56 G C 1.315 176.168 174.900 -0.078 0.000 1.164 56 G CA 1.584 46.641 45.100 -0.072 0.000 0.768 56 G HN 0.575 nan 8.290 nan 0.000 0.560 57 D N 0.353 120.711 120.400 -0.071 0.000 2.092 57 D HA -0.111 4.530 4.640 0.000 0.000 0.193 57 D C 2.630 178.885 176.300 -0.074 0.000 0.994 57 D CA 0.940 54.898 54.000 -0.069 0.000 0.828 57 D CB -0.376 40.388 40.800 -0.060 0.000 0.963 57 D HN 0.306 nan 8.370 nan 0.000 0.450 58 L N 0.111 121.288 121.223 -0.077 0.000 1.989 58 L HA -0.202 4.138 4.340 0.000 0.000 0.211 58 L C 2.712 179.537 176.870 -0.076 0.000 1.071 58 L CA 1.462 56.257 54.840 -0.076 0.000 0.749 58 L CB -0.846 41.162 42.059 -0.085 0.000 0.890 58 L HN 0.109 nan 8.230 nan 0.000 0.431 59 A N 0.139 122.910 122.820 -0.082 0.000 1.883 59 A HA -0.187 4.133 4.320 0.000 0.000 0.217 59 A C 2.266 179.793 177.584 -0.094 0.000 1.186 59 A CA 1.517 53.503 52.037 -0.085 0.000 0.624 59 A CB -0.796 18.150 19.000 -0.091 0.000 0.822 59 A HN 0.374 nan 8.150 nan 0.000 0.444 60 L N -0.958 120.201 121.223 -0.107 0.000 2.079 60 L HA -0.218 4.122 4.340 0.000 0.000 0.210 60 L C 2.446 179.257 176.870 -0.100 0.000 1.081 60 L CA 1.799 56.564 54.840 -0.126 0.000 0.752 60 L CB -0.383 41.595 42.059 -0.135 0.000 0.896 60 L HN 0.388 nan 8.230 nan 0.000 0.433 61 K N -0.592 119.759 120.400 -0.080 0.000 2.365 61 K HA 0.041 4.361 4.320 0.000 0.000 0.197 61 K C 2.032 178.599 176.600 -0.056 0.000 1.042 61 K CA 0.740 56.988 56.287 -0.064 0.000 0.987 61 K CB 0.094 32.560 32.500 -0.057 0.000 0.779 61 K HN 0.244 nan 8.250 nan 0.000 0.484 62 A N 1.130 123.914 122.820 -0.059 0.000 1.975 62 A HA 0.309 4.629 4.320 0.000 0.000 0.215 62 A C 0.922 178.479 177.584 -0.046 0.000 1.170 62 A CA 1.000 53.007 52.037 -0.050 0.000 0.656 62 A CB 0.167 19.136 19.000 -0.053 0.000 0.821 62 A HN 0.250 nan 8.150 nan 0.000 0.449 63 A N -1.182 121.607 122.820 -0.052 0.000 2.557 63 A HA 0.524 4.844 4.320 0.000 0.000 0.292 63 A C -1.702 175.855 177.584 -0.045 0.000 1.139 63 A CA -0.216 51.795 52.037 -0.043 0.000 0.665 63 A CB 0.126 19.102 19.000 -0.040 0.000 1.285 63 A HN -0.052 nan 8.150 nan 0.000 0.433 64 D N 1.096 121.480 120.400 -0.027 0.000 2.558 64 D HA 0.413 5.053 4.640 0.000 0.000 0.221 64 D C 0.004 176.308 176.300 0.007 0.000 1.143 64 D CA 0.414 54.411 54.000 -0.005 0.000 1.010 64 D CB -0.426 40.383 40.800 0.015 0.000 1.068 64 D HN 0.748 nan 8.370 nan 0.000 0.511 65 V N -0.332 119.559 119.914 -0.038 0.000 3.113 65 V HA 0.662 4.782 4.120 0.000 0.000 0.316 65 V C -0.250 175.762 176.094 -0.137 0.000 1.125 65 V CA -0.806 61.447 62.300 -0.079 0.000 1.026 65 V CB 2.237 33.987 31.823 -0.123 0.000 1.080 65 V HN 0.313 nan 8.190 nan 0.000 0.444 66 H N 0.156 118.899 119.070 -0.546 0.000 2.821 66 H HA 0.558 5.114 4.556 0.000 0.000 0.373 66 H C -1.122 173.874 175.328 -0.552 0.000 1.165 66 H CA -0.720 54.965 56.048 -0.604 0.000 1.154 66 H CB 2.579 31.843 29.762 -0.830 0.000 1.765 66 H HN 0.594 nan 8.280 nan 0.000 0.549 67 I N 2.200 122.670 120.570 -0.167 0.000 2.363 67 I HA 0.011 4.181 4.170 0.000 0.000 0.292 67 I C 1.511 177.721 176.117 0.155 0.000 1.075 67 I CA 0.154 61.426 61.300 -0.046 0.000 1.333 67 I CB 1.028 39.012 38.000 -0.027 0.000 1.415 67 I HN 0.803 nan 8.210 nan 0.000 0.502 68 G N 7.459 116.383 108.800 0.206 0.000 2.414 68 G HA2 -0.074 3.887 3.960 0.000 0.000 0.215 68 G HA3 -0.074 3.887 3.960 0.000 0.000 0.215 68 G C 0.296 175.362 174.900 0.276 0.000 1.188 68 G CA 0.710 45.994 45.100 0.305 0.000 0.783 68 G HN 0.656 nan 8.290 nan 0.000 0.537 69 F N -2.999 117.025 119.950 0.123 0.000 2.719 69 F HA 0.705 5.232 4.527 0.000 0.000 0.309 69 F C -1.598 174.243 175.800 0.067 0.000 1.138 69 F CA -1.590 56.463 58.000 0.087 0.000 0.943 69 F CB 1.475 40.522 39.000 0.078 0.000 1.304 69 F HN 0.033 nan 8.300 nan 0.000 0.445 70 L N 2.259 123.677 121.223 0.326 0.000 2.406 70 L HA 0.500 4.840 4.340 0.000 0.000 0.272 70 L C -1.727 175.297 176.870 0.256 0.000 0.980 70 L CA -0.388 54.566 54.840 0.191 0.000 0.831 70 L CB 1.516 43.625 42.059 0.083 0.000 1.253 70 L HN 0.808 nan 8.230 nan 0.000 0.406 71 D N 4.423 124.977 120.400 0.257 0.000 2.464 71 D HA 0.190 4.830 4.640 0.000 0.000 0.243 71 D C 0.885 177.255 176.300 0.115 0.000 1.104 71 D CA -0.481 53.670 54.000 0.251 0.000 0.883 71 D CB 1.113 42.100 40.800 0.312 0.000 1.050 71 D HN 0.646 nan 8.370 nan 0.000 0.524 72 R N 2.217 122.672 120.500 -0.075 0.000 2.323 72 R HA 0.047 4.387 4.340 0.000 0.000 0.198 72 R C 0.320 176.396 176.300 -0.373 0.000 0.988 72 R CA 0.621 56.560 56.100 -0.267 0.000 1.041 72 R CB -0.220 29.839 30.300 -0.402 0.000 0.926 72 R HN 0.220 nan 8.270 nan 0.000 0.476 73 F N 0.807 120.786 119.950 0.047 0.000 2.298 73 F HA 0.087 4.614 4.527 0.000 0.000 0.282 73 F C 2.718 178.541 175.800 0.038 0.000 1.045 73 F CA 0.806 58.827 58.000 0.036 0.000 1.280 73 F CB -0.398 38.617 39.000 0.025 0.000 1.114 73 F HN 0.087 nan 8.300 nan 0.000 0.546 74 S N -0.328 115.528 115.700 0.259 0.000 2.461 74 S HA 0.248 4.718 4.470 0.000 0.000 0.228 74 S C 1.801 176.473 174.600 0.120 0.000 1.005 74 S CA 0.658 58.952 58.200 0.157 0.000 0.942 74 S CB -0.299 62.987 63.200 0.143 0.000 0.776 74 S HN 0.713 nan 8.310 nan 0.000 0.514 75 G N 0.811 109.680 108.800 0.115 0.000 2.132 75 G HA2 -0.008 3.952 3.960 0.000 0.000 0.234 75 G HA3 -0.008 3.952 3.960 0.000 0.000 0.234 75 G C 0.139 175.096 174.900 0.095 0.000 0.989 75 G CA -0.059 45.093 45.100 0.087 0.000 0.676 75 G HN 1.225 nan 8.290 nan 0.000 0.522 76 A N -0.535 122.368 122.820 0.137 0.000 2.340 76 A HA 0.867 5.187 4.320 0.000 0.000 0.268 76 A C -0.182 177.467 177.584 0.108 0.000 1.100 76 A CA 0.243 52.371 52.037 0.152 0.000 0.803 76 A CB 1.293 20.456 19.000 0.271 0.000 1.043 76 A HN 1.681 nan 8.150 nan 0.000 0.488 77 L N 2.560 123.781 121.223 -0.003 0.000 2.516 77 L HA 0.620 4.960 4.340 0.000 0.000 0.267 77 L C -1.447 175.267 176.870 -0.260 0.000 0.957 77 L CA -0.174 54.595 54.840 -0.119 0.000 0.860 77 L CB 2.102 44.120 42.059 -0.068 0.000 1.265 77 L HN 0.411 nan 8.230 nan 0.000 0.403 78 V N 6.271 125.866 119.914 -0.531 0.000 2.444 78 V HA 0.569 4.689 4.120 0.000 0.000 0.294 78 V C 0.128 176.066 176.094 -0.261 0.000 1.022 78 V CA -0.420 61.594 62.300 -0.477 0.000 0.850 78 V CB 1.549 32.868 31.823 -0.840 0.000 0.992 78 V HN 0.760 nan 8.190 nan 0.000 0.426 79 I N 3.295 123.791 120.570 -0.122 0.000 2.863 79 I HA 0.909 5.079 4.170 0.000 0.000 0.311 79 I C -0.851 175.290 176.117 0.041 0.000 1.026 79 I CA -0.920 60.331 61.300 -0.082 0.000 1.077 79 I CB 2.274 40.201 38.000 -0.121 0.000 1.262 79 I HN 0.685 nan 8.210 nan 0.000 0.461 80 Y N 0.970 121.261 120.300 -0.016 0.000 2.655 80 Y HA 0.983 5.533 4.550 0.000 0.000 0.336 80 Y C -0.222 175.681 175.900 0.004 0.000 1.154 80 Y CA -0.411 57.681 58.100 -0.014 0.000 1.055 80 Y CB 1.195 39.647 38.460 -0.014 0.000 1.295 80 Y HN 1.114 nan 8.280 nan 0.000 0.465 81 G N 0.297 109.202 108.800 0.175 0.000 2.350 81 G HA2 0.389 4.349 3.960 0.000 0.000 0.276 81 G HA3 0.389 4.349 3.960 0.000 0.000 0.276 81 G C -1.142 173.786 174.900 0.046 0.000 1.313 81 G CA -0.556 44.590 45.100 0.076 0.000 0.903 81 G HN 1.400 nan 8.290 nan 0.000 0.490 82 S N -0.600 115.109 115.700 0.015 0.000 2.576 82 S HA 0.343 4.813 4.470 0.000 0.000 0.272 82 S C 1.643 176.229 174.600 -0.023 0.000 1.352 82 S CA 0.322 58.521 58.200 -0.002 0.000 1.021 82 S CB 1.447 64.646 63.200 -0.002 0.000 0.887 82 S HN 1.467 nan 8.310 nan 0.000 0.542 83 V N 3.095 122.983 119.914 -0.043 0.000 2.332 83 V HA -0.116 4.005 4.120 0.000 0.000 0.248 83 V C 2.714 178.782 176.094 -0.044 0.000 1.055 83 V CA 2.406 64.668 62.300 -0.063 0.000 1.038 83 V CB -1.812 29.963 31.823 -0.081 0.000 0.651 83 V HN 1.066 nan 8.190 nan 0.000 0.450 84 G N -0.662 108.121 108.800 -0.029 0.000 2.404 84 G HA2 -0.152 3.808 3.960 0.000 0.000 0.215 84 G HA3 -0.152 3.808 3.960 0.000 0.000 0.215 84 G C 1.775 176.660 174.900 -0.027 0.000 1.174 84 G CA 0.977 46.062 45.100 -0.024 0.000 0.780 84 G HN 0.605 nan 8.290 nan 0.000 0.537 85 A N 0.188 122.994 122.820 -0.024 0.000 1.877 85 A HA 0.069 4.389 4.320 0.000 0.000 0.216 85 A C 2.597 180.159 177.584 -0.037 0.000 1.186 85 A CA 1.846 53.867 52.037 -0.027 0.000 0.620 85 A CB -0.735 18.253 19.000 -0.020 0.000 0.822 85 A HN 0.252 nan 8.150 nan 0.000 0.443 86 V N 0.100 119.992 119.914 -0.037 0.000 2.407 86 V HA -0.269 3.851 4.120 0.000 0.000 0.248 86 V C 2.523 178.589 176.094 -0.047 0.000 1.055 86 V CA 2.331 64.605 62.300 -0.043 0.000 1.049 86 V CB -0.676 31.126 31.823 -0.035 0.000 0.662 86 V HN 0.771 nan 8.190 nan 0.000 0.455 87 E N 0.038 120.210 120.200 -0.047 0.000 2.072 87 E HA -0.287 4.063 4.350 0.000 0.000 0.191 87 E C 2.187 178.762 176.600 -0.042 0.000 0.985 87 E CA 1.539 57.910 56.400 -0.049 0.000 0.801 87 E CB 0.038 29.710 29.700 -0.047 0.000 0.750 87 E HN 0.679 nan 8.360 nan 0.000 0.452 88 E N 0.583 120.760 120.200 -0.038 0.000 2.046 88 E HA -0.120 4.230 4.350 0.000 0.000 0.190 88 E C 1.799 178.374 176.600 -0.041 0.000 0.982 88 E CA 1.496 57.874 56.400 -0.036 0.000 0.800 88 E CB -0.374 29.307 29.700 -0.032 0.000 0.756 88 E HN 0.292 nan 8.360 nan 0.000 0.449 89 A N 0.993 123.785 122.820 -0.046 0.000 1.892 89 A HA -0.201 4.119 4.320 0.000 0.000 0.218 89 A C 2.369 179.922 177.584 -0.053 0.000 1.188 89 A CA 1.817 53.821 52.037 -0.055 0.000 0.631 89 A CB -0.995 17.966 19.000 -0.064 0.000 0.822 89 A HN 0.370 nan 8.150 nan 0.000 0.447 90 L N -0.493 120.701 121.223 -0.049 0.000 1.989 90 L HA -0.208 4.132 4.340 0.000 0.000 0.211 90 L C 3.034 179.880 176.870 -0.039 0.000 1.071 90 L CA 1.758 56.572 54.840 -0.044 0.000 0.749 90 L CB -0.642 41.393 42.059 -0.041 0.000 0.890 90 L HN 0.600 nan 8.230 nan 0.000 0.431 91 S N -0.683 114.995 115.700 -0.037 0.000 2.359 91 S HA -0.269 4.201 4.470 0.000 0.000 0.223 91 S C 2.050 176.630 174.600 -0.033 0.000 1.039 91 S CA 1.497 59.678 58.200 -0.031 0.000 1.042 91 S CB -0.204 62.978 63.200 -0.029 0.000 0.915 91 S HN 0.380 nan 8.310 nan 0.000 0.439 92 Q N 0.442 120.219 119.800 -0.038 0.000 2.084 92 Q HA -0.062 4.278 4.340 0.000 0.000 0.202 92 Q C 2.499 178.469 176.000 -0.051 0.000 0.978 92 Q CA 2.032 57.810 55.803 -0.041 0.000 0.844 92 Q CB -1.453 27.259 28.738 -0.043 0.000 0.898 92 Q HN 0.671 nan 8.270 nan 0.000 0.426 93 T N 0.968 115.488 114.554 -0.057 0.000 2.821 93 T HA -0.065 4.285 4.350 0.000 0.000 0.267 93 T C 2.123 176.776 174.700 -0.079 0.000 1.046 93 T CA 1.170 63.226 62.100 -0.073 0.000 1.139 93 T CB -0.170 68.654 68.868 -0.074 0.000 0.871 93 T HN 0.029 nan 8.240 nan 0.000 0.454 94 V N 2.430 122.311 119.914 -0.056 0.000 2.261 94 V HA -0.190 3.930 4.120 0.000 0.000 0.246 94 V C 2.826 178.895 176.094 -0.041 0.000 1.047 94 V CA 2.088 64.362 62.300 -0.043 0.000 1.015 94 V CB -1.083 30.730 31.823 -0.018 0.000 0.642 94 V HN 0.624 nan 8.190 nan 0.000 0.446 95 S N 1.122 116.802 115.700 -0.034 0.000 2.382 95 S HA -0.128 4.342 4.470 0.000 0.000 0.228 95 S C 2.120 176.697 174.600 -0.038 0.000 1.027 95 S CA 1.393 59.578 58.200 -0.026 0.000 0.991 95 S CB -1.138 62.049 63.200 -0.022 0.000 0.823 95 S HN 0.574 nan 8.310 nan 0.000 0.469 96 G N 1.842 110.608 108.800 -0.056 0.000 2.422 96 G HA2 -0.036 3.924 3.960 0.000 0.000 0.218 96 G HA3 -0.036 3.924 3.960 0.000 0.000 0.218 96 G C 1.428 176.268 174.900 -0.098 0.000 1.146 96 G CA 0.861 45.920 45.100 -0.069 0.000 0.769 96 G HN 0.503 nan 8.290 nan 0.000 0.547 97 L N 0.529 121.663 121.223 -0.148 0.000 2.072 97 L HA 0.084 4.424 4.340 0.000 0.000 0.205 97 L C 3.146 179.948 176.870 -0.112 0.000 1.079 97 L CA 0.943 55.620 54.840 -0.272 0.000 0.752 97 L CB -0.573 41.200 42.059 -0.477 0.000 0.906 97 L HN 0.306 nan 8.230 nan 0.000 0.436 98 G N -0.539 108.251 108.800 -0.016 0.000 2.422 98 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 98 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 98 G C 1.749 176.674 174.900 0.041 0.000 1.140 98 G CA 0.453 45.590 45.100 0.061 0.000 0.775 98 G HN 0.222 nan 8.290 nan 0.000 0.545 99 R N -0.314 120.190 120.500 0.006 0.000 2.051 99 R HA 0.202 4.542 4.340 0.000 0.000 0.225 99 R C 2.543 178.847 176.300 0.007 0.000 1.155 99 R CA 0.622 56.724 56.100 0.004 0.000 0.945 99 R CB -0.369 29.924 30.300 -0.011 0.000 0.840 99 R HN 0.321 nan 8.270 nan 0.000 0.432 100 L N 0.413 121.629 121.223 -0.012 0.000 2.093 100 L HA -0.115 4.226 4.340 0.000 0.000 0.208 100 L C 1.599 178.483 176.870 0.024 0.000 1.085 100 L CA 1.100 55.935 54.840 -0.008 0.000 0.755 100 L CB -0.001 42.037 42.059 -0.035 0.000 0.904 100 L HN 0.285 nan 8.230 nan 0.000 0.435 101 L N -1.792 119.464 121.223 0.054 0.000 3.086 101 L HA 0.204 4.544 4.340 0.000 0.000 0.274 101 L C 0.310 177.326 176.870 0.243 0.000 1.184 101 L CA -0.183 54.754 54.840 0.162 0.000 1.002 101 L CB 0.243 42.436 42.059 0.224 0.000 1.383 101 L HN 0.154 nan 8.230 nan 0.000 0.582 102 N N 0.432 119.233 118.700 0.169 0.000 2.738 102 N HA -0.279 4.461 4.740 0.000 0.000 0.249 102 N C -0.402 175.221 175.510 0.188 0.000 1.047 102 N CA 0.520 53.652 53.050 0.136 0.000 0.707 102 N CB -1.457 37.075 38.487 0.075 0.000 0.937 102 N HN 0.363 nan 8.380 nan 0.000 0.545 103 Y N -0.116 120.184 120.300 0.000 0.000 2.357 103 Y HA 0.119 4.669 4.550 0.000 0.000 0.340 103 Y C 1.557 177.459 175.900 0.003 0.000 1.260 103 Y CA -0.108 57.994 58.100 0.002 0.000 1.425 103 Y CB 0.698 39.159 38.460 0.001 0.000 1.326 103 Y HN 0.029 nan 8.280 nan 0.000 0.580 104 T N 4.651 119.253 114.554 0.079 0.000 2.814 104 T HA 0.301 4.651 4.350 0.000 0.000 0.297 104 T C -0.394 174.368 174.700 0.104 0.000 0.956 104 T CA -0.383 61.753 62.100 0.059 0.000 1.123 104 T CB -0.069 68.804 68.868 0.009 0.000 0.902 104 T HN 0.240 nan 8.240 nan 0.000 0.528 105 L N 3.078 124.349 121.223 0.080 0.000 2.347 105 L HA 0.784 5.124 4.340 0.000 0.000 0.268 105 L C 0.546 177.448 176.870 0.052 0.000 1.019 105 L CA -0.708 54.176 54.840 0.074 0.000 0.806 105 L CB 1.027 43.121 42.059 0.058 0.000 1.339 105 L HN 0.845 nan 8.230 nan 0.000 0.463 106 C N -3.073 116.254 119.300 0.045 0.000 3.235 106 C HA 0.736 5.196 4.460 0.000 0.000 0.351 106 C C -0.623 174.384 174.990 0.030 0.000 1.520 106 C CA -0.894 58.147 59.018 0.038 0.000 1.474 106 C CB 1.598 29.364 27.740 0.044 0.000 2.019 106 C HN 0.700 nan 8.230 nan 0.000 0.446 107 E N 0.956 121.174 120.200 0.029 0.000 2.313 107 E HA 0.280 4.630 4.350 0.000 0.000 0.272 107 E C -0.480 176.134 176.600 0.023 0.000 1.038 107 E CA -0.174 56.239 56.400 0.022 0.000 0.863 107 E CB 1.341 31.054 29.700 0.022 0.000 1.060 107 E HN 0.810 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 0.121 4.601 4.480 0.000 0.000 0.350 108 M C -0.326 175.964 176.300 -0.017 0.000 1.176 108 M CA 0.223 55.520 55.300 -0.006 0.000 1.150 108 M CB 0.498 33.084 32.600 -0.024 0.000 1.530 108 M HN 0.545 nan 8.290 nan 0.000 0.459 109 T N 2.084 116.612 114.554 -0.044 0.000 2.901 109 T HA 0.778 5.128 4.350 0.000 0.000 0.293 109 T C -1.362 173.092 174.700 -0.411 0.000 1.084 109 T CA -1.149 60.895 62.100 -0.092 0.000 1.008 109 T CB 1.894 70.844 68.868 0.137 0.000 1.170 109 T HN 0.723 nan 8.240 nan 0.000 0.509 110 K N 0.285 120.438 120.400 -0.410 0.000 2.527 110 K HA 0.657 4.978 4.320 0.000 0.000 0.260 110 K C -1.612 174.860 176.600 -0.213 0.000 0.937 110 K CA -0.862 55.154 56.287 -0.451 0.000 0.826 110 K CB 2.142 34.518 32.500 -0.207 0.000 1.359 110 K HN 0.543 nan 8.250 nan 0.000 0.434 111 S N 1.937 117.570 115.700 -0.111 0.000 2.519 111 S HA 0.627 5.097 4.470 0.000 0.000 0.309 111 S C -0.600 174.033 174.600 0.054 0.000 1.100 111 S CA -0.809 57.438 58.200 0.078 0.000 1.059 111 S CB 0.664 64.004 63.200 0.232 0.000 1.008 111 S HN 0.455 nan 8.310 nan 0.000 0.478 112 L N 2.323 123.591 121.223 0.074 0.000 2.371 112 L HA 0.772 5.113 4.340 0.000 0.000 0.262 112 L C -0.166 176.785 176.870 0.134 0.000 1.006 112 L CA -0.869 54.044 54.840 0.122 0.000 0.818 112 L CB 1.401 43.516 42.059 0.092 0.000 1.354 112 L HN 0.551 nan 8.230 nan 0.000 0.415 113 E N 0.000 120.319 120.200 0.198 0.000 2.725 113 E HA 0.000 4.350 4.350 0.000 0.000 0.291 113 E CA 0.000 56.437 56.400 0.062 0.000 0.976 113 E CB 0.000 29.721 29.700 0.035 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440