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 2qgv_1_F DATA FIRST_RESID 5 DATA SEQUENCE TPFDALWQRX LARGWTPVSE SRLDDWLTQA PDGVVLLSSD PKRTPEVSDN DATA SEQUENCE PVXIGELLHE FPDYTWQVAI ADLEQSEAIG DRFGAFRFPA TLVFTGGNYR DATA SEQUENCE GVLNGIHPWA ELINLXRGLV 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.745 174.700 0.075 0.000 1.109 5 T CA 0.000 62.137 62.100 0.062 0.000 1.349 5 T CB 0.000 68.916 68.868 0.080 0.000 0.612 6 P HA 0.194 nan 4.420 nan 0.000 0.216 6 P C 1.494 178.878 177.300 0.140 0.000 1.154 6 P CA 0.468 63.629 63.100 0.102 0.000 0.857 6 P CB -0.115 31.648 31.700 0.105 0.000 0.787 7 F N 2.046 122.025 119.950 0.049 0.000 2.161 7 F HA -0.189 4.338 4.527 0.000 0.000 0.300 7 F C 1.597 177.462 175.800 0.109 0.000 1.089 7 F CA 1.745 59.789 58.000 0.074 0.000 1.282 7 F CB -0.429 38.597 39.000 0.044 0.000 1.010 7 F HN -0.201 nan 8.300 nan 0.000 0.485 8 D N 0.542 121.016 120.400 0.122 0.000 2.149 8 D HA -0.200 4.440 4.640 0.000 0.000 0.198 8 D C 2.333 178.644 176.300 0.019 0.000 0.990 8 D CA 1.381 55.418 54.000 0.061 0.000 0.839 8 D CB -0.653 40.192 40.800 0.076 0.000 0.948 8 D HN 0.410 nan 8.370 nan 0.000 0.460 9 A N 0.503 123.324 122.820 0.002 0.000 1.873 9 A HA -0.115 4.205 4.320 0.000 0.000 0.215 9 A C 2.119 179.664 177.584 -0.066 0.000 1.186 9 A CA 0.993 53.020 52.037 -0.017 0.000 0.616 9 A CB -0.788 18.211 19.000 -0.002 0.000 0.823 9 A HN 0.246 nan 8.150 nan 0.000 0.442 10 L N -0.888 120.268 121.223 -0.112 0.000 2.046 10 L HA -0.155 4.185 4.340 0.000 0.000 0.208 10 L C 2.299 179.037 176.870 -0.219 0.000 1.077 10 L CA 2.057 56.799 54.840 -0.164 0.000 0.747 10 L CB -0.706 41.245 42.059 -0.180 0.000 0.896 10 L HN 0.688 nan 8.230 nan 0.000 0.432 11 W N -0.049 120.920 121.300 -0.552 0.000 2.338 11 W HA -0.243 4.417 4.660 0.000 0.000 0.304 11 W C 2.209 178.587 176.519 -0.234 0.000 1.212 11 W CA 1.606 58.684 57.345 -0.446 0.000 1.264 11 W CB -0.058 29.123 29.460 -0.465 0.000 1.142 11 W HN 0.313 nan 8.180 nan 0.000 0.512 12 Q N 0.541 120.313 119.800 -0.047 0.000 2.119 12 Q HA -0.060 4.280 4.340 0.000 0.000 0.201 12 Q C 1.306 177.187 176.000 -0.198 0.000 0.972 12 Q CA 1.102 56.845 55.803 -0.101 0.000 0.847 12 Q CB -0.510 28.212 28.738 -0.026 0.000 0.903 12 Q HN 0.313 nan 8.270 nan 0.000 0.433 16 A N 0.586 123.211 122.820 -0.325 0.000 1.978 16 A HA -0.151 4.169 4.320 0.000 0.000 0.220 16 A C 1.987 179.374 177.584 -0.328 0.000 1.170 16 A CA 1.584 53.461 52.037 -0.265 0.000 0.636 16 A CB -0.448 18.416 19.000 -0.228 0.000 0.810 16 A HN 0.351 nan 8.150 nan 0.000 0.448 17 R N -1.433 118.736 120.500 -0.551 0.000 2.316 17 R HA 0.043 4.383 4.340 0.000 0.000 0.202 17 R C 1.397 177.418 176.300 -0.464 0.000 1.029 17 R CA 0.683 56.381 56.100 -0.670 0.000 1.018 17 R CB -0.271 29.176 30.300 -1.421 0.000 0.888 17 R HN 0.781 nan 8.270 nan 0.000 0.471 18 G N -0.074 108.535 108.800 -0.319 0.000 2.175 18 G HA2 -0.185 3.775 3.960 0.000 0.000 0.244 18 G HA3 -0.185 3.775 3.960 0.000 0.000 0.244 18 G C -0.218 174.731 174.900 0.082 0.000 0.982 18 G CA -0.225 44.824 45.100 -0.084 0.000 0.641 18 G HN 0.149 nan 8.290 nan 0.000 0.527 19 W N 2.020 123.254 121.300 -0.111 0.000 2.158 19 W HA 0.520 5.180 4.660 0.000 0.000 0.339 19 W C 1.128 177.544 176.519 -0.172 0.000 1.294 19 W CA 0.195 57.464 57.345 -0.127 0.000 1.231 19 W CB -0.168 29.179 29.460 -0.188 0.000 1.143 19 W HN 0.432 nan 8.180 nan 0.000 0.571 20 T N 0.915 115.519 114.554 0.083 0.000 2.799 20 T HA 0.457 4.807 4.350 0.000 0.000 0.286 20 T C -2.455 172.145 174.700 -0.166 0.000 0.973 20 T CA -2.398 59.685 62.100 -0.029 0.000 1.035 20 T CB 1.615 70.519 68.868 0.059 0.000 0.932 20 T HN -0.029 nan 8.240 nan 0.000 0.469 21 P HA 0.375 nan 4.420 nan 0.000 0.268 21 P C -0.787 176.484 177.300 -0.048 0.000 1.205 21 P CA -0.500 62.619 63.100 0.032 0.000 0.771 21 P CB 0.827 32.686 31.700 0.265 0.000 0.858 22 V N 2.238 122.123 119.914 -0.048 0.000 2.971 22 V HA 0.649 4.769 4.120 0.000 0.000 0.309 22 V C -0.795 175.283 176.094 -0.026 0.000 1.130 22 V CA -0.455 61.768 62.300 -0.128 0.000 0.964 22 V CB 2.358 33.950 31.823 -0.386 0.000 1.029 22 V HN 0.697 nan 8.190 nan 0.000 0.427 23 S N 3.753 119.448 115.700 -0.008 0.000 2.621 23 S HA 0.497 4.967 4.470 0.000 0.000 0.302 23 S C 0.729 175.341 174.600 0.019 0.000 1.093 23 S CA -0.240 57.968 58.200 0.014 0.000 1.017 23 S CB 1.756 64.970 63.200 0.022 0.000 1.077 23 S HN 0.857 nan 8.310 nan 0.000 0.517 24 E N 1.734 121.952 120.200 0.031 0.000 2.097 24 E HA -0.201 4.149 4.350 0.000 0.000 0.196 24 E C 1.961 178.590 176.600 0.049 0.000 1.000 24 E CA 2.134 58.564 56.400 0.050 0.000 0.804 24 E CB -0.593 29.137 29.700 0.050 0.000 0.740 24 E HN 0.836 nan 8.360 nan 0.000 0.454 25 S N -0.126 115.596 115.700 0.037 0.000 2.442 25 S HA -0.077 4.393 4.470 0.000 0.000 0.236 25 S C 1.750 176.378 174.600 0.046 0.000 1.007 25 S CA 0.729 58.951 58.200 0.036 0.000 0.965 25 S CB -0.158 63.059 63.200 0.028 0.000 0.773 25 S HN 0.209 nan 8.310 nan 0.000 0.504 26 R N -0.478 120.053 120.500 0.053 0.000 2.437 26 R HA 0.355 4.695 4.340 0.000 0.000 0.257 26 R C 1.566 177.929 176.300 0.105 0.000 0.927 26 R CA -0.064 56.079 56.100 0.072 0.000 1.078 26 R CB -0.278 30.064 30.300 0.070 0.000 1.161 26 R HN 0.336 nan 8.270 nan 0.000 0.529 27 L N 2.130 123.408 121.223 0.091 0.000 1.990 27 L HA -0.217 4.123 4.340 0.000 0.000 0.213 27 L C 1.493 178.456 176.870 0.155 0.000 1.072 27 L CA 2.038 56.951 54.840 0.120 0.000 0.755 27 L CB -0.423 41.700 42.059 0.106 0.000 0.889 27 L HN 0.068 nan 8.230 nan 0.000 0.432 28 D N -0.370 120.097 120.400 0.112 0.000 2.123 28 D HA -0.200 4.440 4.640 0.000 0.000 0.196 28 D C 1.777 178.119 176.300 0.070 0.000 0.992 28 D CA 1.619 55.669 54.000 0.085 0.000 0.833 28 D CB -0.189 40.651 40.800 0.067 0.000 0.954 28 D HN 0.469 nan 8.370 nan 0.000 0.455 29 D N -0.307 120.145 120.400 0.086 0.000 2.117 29 D HA -0.141 4.499 4.640 0.000 0.000 0.197 29 D C 1.857 178.207 176.300 0.083 0.000 0.987 29 D CA 0.536 54.579 54.000 0.071 0.000 0.829 29 D CB -0.472 40.376 40.800 0.081 0.000 0.961 29 D HN 0.336 nan 8.370 nan 0.000 0.460 30 W N 1.143 122.419 121.300 -0.040 0.000 2.355 30 W HA -0.161 4.499 4.660 0.000 0.000 0.309 30 W C 1.942 178.409 176.519 -0.088 0.000 1.206 30 W CA 0.736 58.048 57.345 -0.056 0.000 1.284 30 W CB -0.443 28.977 29.460 -0.066 0.000 1.145 30 W HN -0.111 nan 8.180 nan 0.000 0.502 31 L N 0.943 122.143 121.223 -0.040 0.000 2.042 31 L HA -0.229 4.111 4.340 0.000 0.000 0.210 31 L C 2.898 179.606 176.870 -0.270 0.000 1.076 31 L CA 2.749 57.427 54.840 -0.270 0.000 0.749 31 L CB -1.797 40.171 42.059 -0.152 0.000 0.893 31 L HN 0.295 nan 8.230 nan 0.000 0.432 32 T N -2.382 112.084 114.554 -0.147 0.000 2.881 32 T HA -0.209 4.142 4.350 0.000 0.000 0.270 32 T C 1.405 176.006 174.700 -0.164 0.000 1.068 32 T CA 1.202 63.234 62.100 -0.114 0.000 1.131 32 T CB -0.356 68.480 68.868 -0.052 0.000 0.871 32 T HN 0.484 nan 8.240 nan 0.000 0.479 33 Q N 1.080 120.733 119.800 -0.246 0.000 2.204 33 Q HA 0.645 4.985 4.340 0.000 0.000 0.209 33 Q C 0.454 176.223 176.000 -0.385 0.000 0.861 33 Q CA 0.015 55.669 55.803 -0.249 0.000 0.971 33 Q CB 0.035 28.660 28.738 -0.188 0.000 1.095 33 Q HN 0.497 nan 8.270 nan 0.000 0.486 34 A N 1.338 123.857 122.820 -0.501 0.000 3.307 34 A HA 0.387 4.708 4.320 0.000 0.000 0.289 34 A C -2.179 175.167 177.584 -0.396 0.000 1.138 34 A CA -0.890 50.798 52.037 -0.583 0.000 0.860 34 A CB 0.752 19.012 19.000 -1.234 0.000 1.318 34 A HN 0.130 nan 8.150 nan 0.000 0.551 35 P HA -0.144 nan 4.420 nan 0.000 0.216 35 P C -0.203 177.056 177.300 -0.069 0.000 1.150 35 P CA 1.401 64.433 63.100 -0.112 0.000 0.843 35 P CB 0.041 31.689 31.700 -0.086 0.000 0.787 36 D N -0.211 120.118 120.400 -0.118 0.000 2.460 36 D HA 0.558 5.198 4.640 0.000 0.000 0.232 36 D C 0.318 176.646 176.300 0.046 0.000 1.079 36 D CA -0.291 53.622 54.000 -0.145 0.000 0.864 36 D CB 1.102 41.677 40.800 -0.376 0.000 1.048 36 D HN 0.068 nan 8.370 nan 0.000 0.523 37 G N 0.197 109.167 108.800 0.284 0.000 2.687 37 G HA2 0.652 4.612 3.960 0.000 0.000 0.291 37 G HA3 0.652 4.612 3.960 0.000 0.000 0.291 37 G C -1.536 173.678 174.900 0.524 0.000 1.420 37 G CA -0.596 44.756 45.100 0.420 0.000 0.796 37 G HN 0.312 nan 8.290 nan 0.000 0.485 38 V N -0.429 119.707 119.914 0.370 0.000 2.808 38 V HA 0.572 4.692 4.120 0.000 0.000 0.308 38 V C -0.723 175.365 176.094 -0.010 0.000 1.099 38 V CA -0.643 61.731 62.300 0.125 0.000 0.920 38 V CB 2.011 33.715 31.823 -0.198 0.000 1.014 38 V HN 0.659 nan 8.190 nan 0.000 0.425 39 V N 5.467 125.357 119.914 -0.040 0.000 2.378 39 V HA 0.465 4.585 4.120 0.000 0.000 0.288 39 V C -0.662 175.303 176.094 -0.214 0.000 1.016 39 V CA -0.649 61.533 62.300 -0.197 0.000 0.840 39 V CB 1.535 33.259 31.823 -0.166 0.000 0.994 39 V HN 0.553 nan 8.190 nan 0.000 0.431 40 L N 6.390 127.460 121.223 -0.255 0.000 2.260 40 L HA 0.470 4.810 4.340 0.000 0.000 0.289 40 L C -0.099 176.652 176.870 -0.199 0.000 1.057 40 L CA 0.054 54.762 54.840 -0.220 0.000 0.811 40 L CB 0.828 42.769 42.059 -0.198 0.000 1.184 40 L HN 0.449 nan 8.230 nan 0.000 0.429 41 L N 2.896 123.929 121.223 -0.318 0.000 2.272 41 L HA 0.553 4.893 4.340 0.000 0.000 0.289 41 L C 0.344 176.861 176.870 -0.589 0.000 1.032 41 L CA -0.119 54.398 54.840 -0.538 0.000 0.810 41 L CB 1.314 42.819 42.059 -0.923 0.000 1.205 41 L HN 0.593 nan 8.230 nan 0.000 0.422 42 S N 0.950 116.471 115.700 -0.299 0.000 2.689 42 S HA 0.677 5.147 4.470 0.000 0.000 0.306 42 S C -0.472 174.182 174.600 0.090 0.000 1.104 42 S CA -0.577 57.598 58.200 -0.042 0.000 0.973 42 S CB 2.266 65.647 63.200 0.302 0.000 1.121 42 S HN 0.590 nan 8.310 nan 0.000 0.523 43 S N 0.502 116.316 115.700 0.189 0.000 2.715 43 S HA 0.390 4.860 4.470 0.000 0.000 0.307 43 S C -1.083 173.564 174.600 0.079 0.000 1.119 43 S CA -0.744 57.566 58.200 0.183 0.000 0.937 43 S CB 1.061 64.405 63.200 0.239 0.000 1.150 43 S HN 0.740 nan 8.310 nan 0.000 0.521 44 D N 1.593 122.004 120.400 0.019 0.000 2.401 44 D HA 0.147 4.787 4.640 0.000 0.000 0.254 44 D C -1.725 174.634 176.300 0.098 0.000 1.192 44 D CA -1.407 52.605 54.000 0.019 0.000 0.885 44 D CB 1.186 41.979 40.800 -0.010 0.000 1.147 44 D HN 0.049 nan 8.370 nan 0.000 0.478 45 P HA -0.119 nan 4.420 nan 0.000 0.221 45 P C 0.897 178.255 177.300 0.096 0.000 1.145 45 P CA 1.219 64.406 63.100 0.146 0.000 0.795 45 P CB 0.410 32.218 31.700 0.180 0.000 0.775 46 K N -0.634 119.815 120.400 0.082 0.000 2.001 46 K HA -0.135 4.185 4.320 0.000 0.000 0.208 46 K C 2.308 178.935 176.600 0.046 0.000 1.048 46 K CA 1.194 57.515 56.287 0.056 0.000 0.932 46 K CB -0.335 32.192 32.500 0.045 0.000 0.715 46 K HN -0.126 nan 8.250 nan 0.000 0.437 47 R N 0.914 121.439 120.500 0.042 0.000 2.083 47 R HA -0.082 4.258 4.340 0.000 0.000 0.237 47 R C 0.488 176.813 176.300 0.041 0.000 1.137 47 R CA 1.762 57.883 56.100 0.034 0.000 0.951 47 R CB -0.320 29.998 30.300 0.029 0.000 0.851 47 R HN 0.171 nan 8.270 nan 0.000 0.434 48 T N 0.302 114.889 114.554 0.056 0.000 3.038 48 T HA 0.341 4.691 4.350 0.000 0.000 0.344 48 T C -2.434 172.307 174.700 0.068 0.000 1.054 48 T CA -2.068 60.067 62.100 0.058 0.000 1.092 48 T CB 1.621 70.528 68.868 0.066 0.000 1.031 48 T HN 0.092 nan 8.240 nan 0.000 0.482 49 P HA 0.054 nan 4.420 nan 0.000 0.251 49 P C 0.655 177.990 177.300 0.059 0.000 1.251 49 P CA 0.352 63.487 63.100 0.059 0.000 0.763 49 P CB 0.374 32.102 31.700 0.046 0.000 1.067 50 E N -0.204 120.033 120.200 0.061 0.000 2.250 50 E HA -0.012 4.338 4.350 0.000 0.000 0.192 50 E C 2.004 178.646 176.600 0.069 0.000 0.986 50 E CA 0.518 56.952 56.400 0.057 0.000 0.849 50 E CB -0.669 29.059 29.700 0.046 0.000 0.797 50 E HN 0.174 nan 8.360 nan 0.000 0.482 51 V N 1.596 121.564 119.914 0.089 0.000 2.828 51 V HA -0.188 3.932 4.120 0.000 0.000 0.260 51 V C 2.053 178.209 176.094 0.102 0.000 1.101 51 V CA 1.605 63.970 62.300 0.108 0.000 1.123 51 V CB -0.643 31.272 31.823 0.153 0.000 0.704 51 V HN 0.150 nan 8.190 nan 0.000 0.493 52 S N -0.218 115.534 115.700 0.086 0.000 2.446 52 S HA -0.097 4.373 4.470 0.000 0.000 0.225 52 S C 1.597 176.233 174.600 0.060 0.000 1.016 52 S CA 0.910 59.151 58.200 0.069 0.000 0.943 52 S CB -0.159 63.075 63.200 0.057 0.000 0.786 52 S HN 0.626 nan 8.310 nan 0.000 0.508 53 D N 1.398 121.836 120.400 0.063 0.000 2.183 53 D HA 0.030 4.670 4.640 0.000 0.000 0.205 53 D C 1.740 178.086 176.300 0.075 0.000 0.962 53 D CA 0.438 54.478 54.000 0.066 0.000 0.849 53 D CB -0.607 40.230 40.800 0.062 0.000 0.978 53 D HN 0.191 nan 8.370 nan 0.000 0.488 54 N N 0.992 119.733 118.700 0.068 0.000 2.049 54 N HA -0.153 4.587 4.740 0.000 0.000 0.198 54 N C -1.160 174.394 175.510 0.073 0.000 1.030 54 N CA 1.854 54.937 53.050 0.056 0.000 0.870 54 N CB -0.771 37.740 38.487 0.040 0.000 1.045 54 N HN 0.066 nan 8.380 nan 0.000 0.434 55 P HA -0.135 nan 4.420 nan 0.000 0.214 55 P C 0.365 177.814 177.300 0.248 0.000 1.169 55 P CA 1.082 64.309 63.100 0.213 0.000 0.908 55 P CB -0.145 31.679 31.700 0.208 0.000 0.791 59 G N 1.700 110.597 108.800 0.161 0.000 2.446 59 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 59 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 59 G C 1.260 176.312 174.900 0.253 0.000 1.168 59 G CA 1.257 46.526 45.100 0.282 0.000 0.771 59 G HN 0.302 nan 8.290 nan 0.000 0.551 60 E N 0.263 120.629 120.200 0.277 0.000 2.028 60 E HA -0.078 4.272 4.350 0.000 0.000 0.191 60 E C 2.514 179.139 176.600 0.042 0.000 0.988 60 E CA 0.625 57.240 56.400 0.359 0.000 0.799 60 E CB -0.834 29.138 29.700 0.453 0.000 0.755 60 E HN 0.352 nan 8.360 nan 0.000 0.447 61 L N 1.338 122.629 121.223 0.113 0.000 2.137 61 L HA -0.208 4.132 4.340 0.000 0.000 0.213 61 L C 2.229 179.046 176.870 -0.088 0.000 1.085 61 L CA 1.424 56.245 54.840 -0.032 0.000 0.760 61 L CB -0.501 41.427 42.059 -0.218 0.000 0.893 61 L HN 0.080 nan 8.230 nan 0.000 0.434 62 L N -0.612 120.505 121.223 -0.176 0.000 2.017 62 L HA -0.240 4.100 4.340 0.000 0.000 0.208 62 L C 2.530 179.456 176.870 0.093 0.000 1.073 62 L CA 1.618 56.300 54.840 -0.264 0.000 0.745 62 L CB -1.106 40.771 42.059 -0.304 0.000 0.894 62 L HN 0.590 nan 8.230 nan 0.000 0.432 63 H N -1.156 118.044 119.070 0.216 0.000 2.567 63 H HA -0.032 4.524 4.556 0.000 0.000 0.276 63 H C 1.067 176.552 175.328 0.261 0.000 1.016 63 H CA 0.380 56.582 56.048 0.256 0.000 1.186 63 H CB -0.077 29.795 29.762 0.184 0.000 1.351 63 H HN 0.408 nan 8.280 nan 0.000 0.605 64 E N 0.524 120.725 120.200 0.001 0.000 2.489 64 E HA 0.038 4.388 4.350 0.000 0.000 0.193 64 E C -0.528 175.971 176.600 -0.169 0.000 1.057 64 E CA 0.061 56.437 56.400 -0.040 0.000 0.866 64 E CB 0.130 29.811 29.700 -0.032 0.000 0.916 64 E HN 0.440 nan 8.360 nan 0.000 0.500 65 F N -0.272 119.852 119.950 0.290 0.000 2.646 65 F HA 0.302 4.829 4.527 0.000 0.000 0.336 65 F C -1.896 174.218 175.800 0.524 0.000 1.437 65 F CA -2.174 56.103 58.000 0.462 0.000 1.142 65 F CB 1.484 40.871 39.000 0.644 0.000 1.530 65 F HN -0.142 nan 8.300 nan 0.000 0.591 66 P HA -0.152 nan 4.420 nan 0.000 0.221 66 P C 1.016 178.407 177.300 0.152 0.000 1.145 66 P CA 1.362 64.632 63.100 0.283 0.000 0.795 66 P CB 0.209 32.017 31.700 0.179 0.000 0.775 67 D N -2.062 118.394 120.400 0.094 0.000 2.354 67 D HA -0.154 4.486 4.640 0.000 0.000 0.216 67 D C 0.225 176.225 176.300 -0.500 0.000 0.970 67 D CA 1.199 55.069 54.000 -0.217 0.000 0.905 67 D CB -0.250 40.345 40.800 -0.342 0.000 0.903 67 D HN 0.301 nan 8.370 nan 0.000 0.508 68 Y N -0.547 119.637 120.300 -0.194 0.000 2.549 68 Y HA 0.249 4.799 4.550 0.000 0.000 0.339 68 Y C 1.006 176.627 175.900 -0.465 0.000 1.053 68 Y CA -1.024 56.756 58.100 -0.534 0.000 1.105 68 Y CB 1.661 39.355 38.460 -1.275 0.000 1.258 68 Y HN -0.397 nan 8.280 nan 0.000 0.478 69 T N 2.887 117.293 114.554 -0.248 0.000 3.540 69 T HA 0.186 4.536 4.350 0.000 0.000 0.269 69 T C -0.691 173.987 174.700 -0.037 0.000 1.481 69 T CA -0.489 61.551 62.100 -0.099 0.000 1.224 69 T CB -1.102 67.717 68.868 -0.081 0.000 1.192 69 T HN 0.455 nan 8.240 nan 0.000 0.756 70 W N 2.164 123.531 121.300 0.111 0.000 2.391 70 W HA 0.167 4.828 4.660 0.000 0.000 0.339 70 W C 0.850 177.401 176.519 0.054 0.000 1.252 70 W CA -0.555 56.830 57.345 0.066 0.000 1.304 70 W CB 0.339 29.839 29.460 0.067 0.000 1.179 70 W HN 0.339 nan 8.180 nan 0.000 0.567 71 Q N 1.784 121.799 119.800 0.359 0.000 2.305 71 Q HA 0.457 4.797 4.340 0.000 0.000 0.271 71 Q C -1.298 174.902 176.000 0.335 0.000 1.046 71 Q CA -0.732 55.237 55.803 0.277 0.000 0.798 71 Q CB 2.477 31.294 28.738 0.131 0.000 1.286 71 Q HN 0.266 nan 8.270 nan 0.000 0.435 72 V N 1.695 121.700 119.914 0.153 0.000 2.483 72 V HA 0.833 4.953 4.120 0.000 0.000 0.295 72 V C -0.422 175.547 176.094 -0.210 0.000 1.035 72 V CA -0.528 61.640 62.300 -0.221 0.000 0.896 72 V CB 1.378 32.549 31.823 -1.087 0.000 0.986 72 V HN 0.823 nan 8.190 nan 0.000 0.447 73 A N 5.872 128.419 122.820 -0.455 0.000 2.401 73 A HA 0.978 5.298 4.320 0.000 0.000 0.310 73 A C -0.764 176.547 177.584 -0.454 0.000 1.075 73 A CA -0.660 50.956 52.037 -0.702 0.000 0.746 73 A CB 1.435 19.482 19.000 -1.588 0.000 1.277 73 A HN 0.989 nan 8.150 nan 0.000 0.425 74 I N -1.074 119.306 120.570 -0.317 0.000 2.647 74 I HA 0.870 5.040 4.170 0.000 0.000 0.295 74 I C -0.181 175.980 176.117 0.073 0.000 1.078 74 I CA -0.981 60.234 61.300 -0.141 0.000 1.048 74 I CB 2.235 40.115 38.000 -0.200 0.000 1.239 74 I HN 0.665 nan 8.210 nan 0.000 0.421 75 A N 3.723 126.659 122.820 0.193 0.000 2.342 75 A HA 0.677 4.997 4.320 0.000 0.000 0.323 75 A C -0.649 177.187 177.584 0.419 0.000 1.125 75 A CA -0.591 51.600 52.037 0.255 0.000 0.785 75 A CB 1.040 20.073 19.000 0.054 0.000 1.221 75 A HN 0.893 nan 8.150 nan 0.000 0.463 76 D N 1.361 121.882 120.400 0.201 0.000 2.380 76 D HA 0.174 4.814 4.640 0.000 0.000 0.254 76 D C 1.184 177.415 176.300 -0.116 0.000 1.288 76 D CA -0.415 53.568 54.000 -0.029 0.000 1.008 76 D CB 0.083 40.626 40.800 -0.428 0.000 1.099 76 D HN 0.305 nan 8.370 nan 0.000 0.537 77 L N -0.842 120.126 121.223 -0.424 0.000 2.012 77 L HA -0.211 4.129 4.340 0.000 0.000 0.210 77 L C 2.340 179.130 176.870 -0.135 0.000 1.073 77 L CA 1.781 56.413 54.840 -0.346 0.000 0.748 77 L CB -0.671 41.095 42.059 -0.488 0.000 0.891 77 L HN 0.373 nan 8.230 nan 0.000 0.431 78 E N -0.357 119.764 120.200 -0.131 0.000 2.047 78 E HA -0.193 4.157 4.350 0.000 0.000 0.191 78 E C 2.289 178.878 176.600 -0.017 0.000 0.987 78 E CA 0.856 57.218 56.400 -0.063 0.000 0.799 78 E CB -0.228 29.430 29.700 -0.070 0.000 0.752 78 E HN 0.327 nan 8.360 nan 0.000 0.449 79 Q N 0.098 119.886 119.800 -0.021 0.000 2.167 79 Q HA 0.032 4.372 4.340 0.000 0.000 0.202 79 Q C 2.254 178.278 176.000 0.040 0.000 0.970 79 Q CA 0.925 56.735 55.803 0.012 0.000 0.855 79 Q CB -0.290 28.456 28.738 0.013 0.000 0.911 79 Q HN 0.163 nan 8.270 nan 0.000 0.438 80 S N 1.137 116.863 115.700 0.044 0.000 2.382 80 S HA -0.138 4.332 4.470 0.000 0.000 0.228 80 S C 1.732 176.473 174.600 0.234 0.000 1.027 80 S CA 1.080 59.317 58.200 0.061 0.000 0.991 80 S CB -0.034 63.165 63.200 -0.002 0.000 0.823 80 S HN 0.450 nan 8.310 nan 0.000 0.469 81 E N 1.237 121.561 120.200 0.208 0.000 2.107 81 E HA -0.034 4.316 4.350 0.000 0.000 0.191 81 E C 2.373 179.033 176.600 0.101 0.000 0.982 81 E CA 0.878 57.378 56.400 0.166 0.000 0.809 81 E CB -0.227 29.517 29.700 0.073 0.000 0.756 81 E HN 0.498 nan 8.360 nan 0.000 0.459 82 A N 1.544 124.410 122.820 0.077 0.000 1.845 82 A HA -0.172 4.148 4.320 0.000 0.000 0.215 82 A C 2.216 179.849 177.584 0.081 0.000 1.195 82 A CA 1.119 53.191 52.037 0.059 0.000 0.616 82 A CB -0.671 18.354 19.000 0.043 0.000 0.832 82 A HN 0.113 nan 8.150 nan 0.000 0.443 83 I N -0.231 120.405 120.570 0.109 0.000 2.208 83 I HA -0.229 3.941 4.170 0.000 0.000 0.245 83 I C 2.718 178.980 176.117 0.240 0.000 1.097 83 I CA 1.156 62.566 61.300 0.184 0.000 1.363 83 I CB -0.721 37.350 38.000 0.118 0.000 1.051 83 I HN 0.426 nan 8.210 nan 0.000 0.413 84 G N 0.621 109.527 108.800 0.176 0.000 2.459 84 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 84 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 84 G C 1.240 176.079 174.900 -0.102 0.000 1.183 84 G CA 1.118 46.299 45.100 0.136 0.000 0.776 84 G HN 0.287 nan 8.290 nan 0.000 0.552 85 D N -0.083 120.246 120.400 -0.118 0.000 2.158 85 D HA -0.113 4.527 4.640 0.000 0.000 0.197 85 D C 2.358 178.618 176.300 -0.068 0.000 0.995 85 D CA 0.820 54.739 54.000 -0.135 0.000 0.846 85 D CB -0.237 40.574 40.800 0.018 0.000 0.941 85 D HN 0.397 nan 8.370 nan 0.000 0.456 86 R N -0.637 119.840 120.500 -0.039 0.000 2.148 86 R HA -0.049 4.291 4.340 0.000 0.000 0.223 86 R C 1.146 177.234 176.300 -0.353 0.000 1.088 86 R CA 0.785 56.783 56.100 -0.169 0.000 0.985 86 R CB -0.101 30.085 30.300 -0.189 0.000 0.880 86 R HN 0.143 nan 8.270 nan 0.000 0.451 87 F N -0.877 118.991 119.950 -0.135 0.000 2.678 87 F HA 0.351 4.878 4.527 0.000 0.000 0.305 87 F C 1.316 177.052 175.800 -0.106 0.000 1.090 87 F CA 0.439 58.337 58.000 -0.171 0.000 1.272 87 F CB 1.407 40.247 39.000 -0.265 0.000 1.060 87 F HN 0.228 nan 8.300 nan 0.000 0.576 88 G N 0.982 109.759 108.800 -0.038 0.000 2.143 88 G HA2 -0.193 3.767 3.960 0.000 0.000 0.248 88 G HA3 -0.193 3.767 3.960 0.000 0.000 0.248 88 G C 0.273 175.058 174.900 -0.191 0.000 0.991 88 G CA 0.015 45.098 45.100 -0.028 0.000 0.689 88 G HN 0.611 nan 8.290 nan 0.000 0.522 89 A N -0.121 122.529 122.820 -0.283 0.000 2.415 89 A HA 0.725 5.045 4.320 0.000 0.000 0.309 89 A C 0.245 177.611 177.584 -0.364 0.000 1.356 89 A CA -0.147 51.830 52.037 -0.099 0.000 0.998 89 A CB -0.150 18.936 19.000 0.144 0.000 1.145 89 A HN 0.620 nan 8.150 nan 0.000 0.545 90 F N 1.376 121.347 119.950 0.035 0.000 2.772 90 F HA 0.336 4.863 4.527 0.000 0.000 0.302 90 F C 0.887 176.604 175.800 -0.137 0.000 1.136 90 F CA -0.097 57.821 58.000 -0.136 0.000 1.322 90 F CB 0.506 39.453 39.000 -0.088 0.000 0.967 90 F HN 0.554 nan 8.300 nan 0.000 0.513 91 R N 0.993 121.556 120.500 0.105 0.000 2.576 91 R HA 0.364 4.704 4.340 0.000 0.000 0.283 91 R C -1.631 174.891 176.300 0.370 0.000 1.493 91 R CA -0.158 56.034 56.100 0.154 0.000 1.170 91 R CB 0.035 30.424 30.300 0.149 0.000 1.189 91 R HN 0.095 nan 8.270 nan 0.000 0.542 92 F N 3.540 123.513 119.950 0.038 0.000 2.399 92 F HA 0.539 5.066 4.527 0.000 0.000 0.328 92 F C -1.321 174.497 175.800 0.030 0.000 1.084 92 F CA -2.737 55.280 58.000 0.027 0.000 1.053 92 F CB 1.550 40.565 39.000 0.024 0.000 1.209 92 F HN 0.300 nan 8.300 nan 0.000 0.502 93 P HA 0.233 nan 4.420 nan 0.000 0.271 93 P C -1.308 176.011 177.300 0.031 0.000 1.218 93 P CA -0.131 63.009 63.100 0.067 0.000 0.780 93 P CB 0.886 32.609 31.700 0.038 0.000 0.901 94 A N 1.548 124.275 122.820 -0.156 0.000 2.469 94 A HA 0.789 5.109 4.320 0.000 0.000 0.299 94 A C -0.914 176.562 177.584 -0.180 0.000 1.098 94 A CA -0.403 51.573 52.037 -0.101 0.000 0.737 94 A CB 1.370 20.360 19.000 -0.016 0.000 1.312 94 A HN 0.405 nan 8.150 nan 0.000 0.414 95 T N 2.130 116.605 114.554 -0.131 0.000 2.965 95 T HA 0.441 4.791 4.350 0.000 0.000 0.306 95 T C -0.658 173.966 174.700 -0.127 0.000 0.991 95 T CA -0.224 61.780 62.100 -0.160 0.000 1.001 95 T CB 0.412 69.168 68.868 -0.185 0.000 0.984 95 T HN 0.485 nan 8.240 nan 0.000 0.446 96 L N 3.258 124.421 121.223 -0.101 0.000 2.331 96 L HA 0.572 4.912 4.340 0.000 0.000 0.278 96 L C -0.149 176.730 176.870 0.015 0.000 1.106 96 L CA -0.828 53.987 54.840 -0.042 0.000 0.824 96 L CB 0.892 42.904 42.059 -0.079 0.000 1.142 96 L HN 0.303 nan 8.230 nan 0.000 0.443 97 V N 3.733 123.564 119.914 -0.140 0.000 2.417 97 V HA 0.449 4.569 4.120 0.000 0.000 0.291 97 V C -0.518 175.447 176.094 -0.216 0.000 1.024 97 V CA -0.410 61.831 62.300 -0.098 0.000 0.861 97 V CB 1.491 33.186 31.823 -0.213 0.000 0.985 97 V HN 0.363 nan 8.190 nan 0.000 0.436 98 F N 1.705 121.733 119.950 0.130 0.000 2.529 98 F HA 0.669 5.196 4.527 0.000 0.000 0.320 98 F C 0.411 176.239 175.800 0.046 0.000 1.118 98 F CA -0.508 57.562 58.000 0.116 0.000 0.915 98 F CB 2.381 41.465 39.000 0.139 0.000 1.161 98 F HN 0.308 nan 8.300 nan 0.000 0.445 99 T N 1.418 116.045 114.554 0.121 0.000 2.848 99 T HA 0.517 4.867 4.350 0.000 0.000 0.285 99 T C 0.343 175.078 174.700 0.059 0.000 0.995 99 T CA -0.453 61.654 62.100 0.011 0.000 0.970 99 T CB 1.529 70.375 68.868 -0.038 0.000 0.976 99 T HN 1.022 nan 8.240 nan 0.000 0.441 100 G N 1.963 110.783 108.800 0.032 0.000 2.356 100 G HA2 -0.021 3.939 3.960 0.000 0.000 0.296 100 G HA3 -0.021 3.939 3.960 0.000 0.000 0.296 100 G C 1.189 176.118 174.900 0.048 0.000 1.022 100 G CA 0.581 45.695 45.100 0.023 0.000 0.961 100 G HN 1.886 nan 8.290 nan 0.000 0.510 101 G N -1.542 107.299 108.800 0.069 0.000 2.166 101 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 101 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 101 G C 0.141 175.164 174.900 0.205 0.000 0.986 101 G CA 0.743 45.907 45.100 0.105 0.000 0.683 101 G HN 1.156 nan 8.290 nan 0.000 0.527 102 N N -0.802 118.024 118.700 0.210 0.000 2.372 102 N HA 0.461 5.201 4.740 0.000 0.000 0.291 102 N C -0.623 174.998 175.510 0.186 0.000 1.024 102 N CA -0.818 52.353 53.050 0.202 0.000 0.873 102 N CB 1.349 39.893 38.487 0.095 0.000 1.206 102 N HN 0.273 nan 8.380 nan 0.000 0.486 103 Y N 2.773 123.075 120.300 0.003 0.000 2.537 103 Y HA 0.059 4.609 4.550 0.000 0.000 0.339 103 Y C 0.960 176.702 175.900 -0.262 0.000 1.066 103 Y CA -0.118 57.738 58.100 -0.407 0.000 1.357 103 Y CB 0.391 38.722 38.460 -0.216 0.000 1.175 103 Y HN 0.500 nan 8.280 nan 0.000 0.525 104 R N 4.165 124.215 120.500 -0.750 0.000 2.206 104 R HA 0.352 4.692 4.340 0.000 0.000 0.198 104 R C 0.600 176.416 176.300 -0.808 0.000 0.986 104 R CA 0.662 56.401 56.100 -0.602 0.000 1.029 104 R CB 0.295 30.384 30.300 -0.352 0.000 0.966 104 R HN 0.953 nan 8.270 nan 0.000 0.487 105 G N -0.505 107.547 108.800 -1.245 0.000 2.352 105 G HA2 0.133 4.093 3.960 0.000 0.000 0.283 105 G HA3 0.133 4.093 3.960 0.000 0.000 0.283 105 G C -1.906 172.757 174.900 -0.396 0.000 1.308 105 G CA -0.194 44.406 45.100 -0.833 0.000 0.892 105 G HN 0.043 nan 8.290 nan 0.000 0.504 106 V N 0.215 120.044 119.914 -0.142 0.000 2.686 106 V HA 0.731 4.851 4.120 0.000 0.000 0.306 106 V C -0.758 175.293 176.094 -0.072 0.000 1.065 106 V CA -0.879 61.393 62.300 -0.048 0.000 0.894 106 V CB 1.450 33.315 31.823 0.071 0.000 1.004 106 V HN 0.799 nan 8.190 nan 0.000 0.424 107 L N 8.250 129.413 121.223 -0.099 0.000 2.261 107 L HA 0.551 4.891 4.340 0.000 0.000 0.289 107 L C 0.110 176.975 176.870 -0.009 0.000 1.059 107 L CA -0.220 54.564 54.840 -0.093 0.000 0.816 107 L CB 0.609 42.574 42.059 -0.156 0.000 1.191 107 L HN 0.815 nan 8.230 nan 0.000 0.431 108 N N 2.675 121.414 118.700 0.065 0.000 2.328 108 N HA 0.760 5.500 4.740 0.000 0.000 0.299 108 N C 0.024 175.647 175.510 0.187 0.000 1.179 108 N CA 0.007 53.126 53.050 0.116 0.000 0.793 108 N CB 2.402 40.964 38.487 0.125 0.000 1.366 108 N HN 0.628 nan 8.380 nan 0.000 0.493 109 G N -0.111 108.754 108.800 0.108 0.000 2.698 109 G HA2 -0.106 3.854 3.960 0.000 0.000 0.225 109 G HA3 -0.106 3.854 3.960 0.000 0.000 0.225 109 G C -1.226 173.623 174.900 -0.085 0.000 1.345 109 G CA -0.252 44.838 45.100 -0.018 0.000 0.871 109 G HN 0.941 nan 8.290 nan 0.000 0.540 110 I N 0.841 121.203 120.570 -0.347 0.000 2.478 110 I HA 0.723 4.894 4.170 0.000 0.000 0.287 110 I C -0.617 175.235 176.117 -0.441 0.000 1.042 110 I CA -0.994 60.175 61.300 -0.219 0.000 1.067 110 I CB 1.288 39.236 38.000 -0.086 0.000 1.233 110 I HN 0.783 nan 8.210 nan 0.000 0.431 111 H N 5.328 124.388 119.070 -0.017 0.000 2.894 111 H HA 0.633 5.189 4.556 0.000 0.000 0.368 111 H C -2.546 172.781 175.328 -0.002 0.000 1.181 111 H CA -2.144 53.895 56.048 -0.014 0.000 1.146 111 H CB 0.446 30.185 29.762 -0.038 0.000 1.839 111 H HN 0.364 nan 8.280 nan 0.000 0.557 112 P HA -0.111 nan 4.420 nan 0.000 0.268 112 P C 0.358 177.743 177.300 0.142 0.000 1.208 112 P CA -0.071 63.114 63.100 0.141 0.000 0.777 112 P CB 0.767 32.542 31.700 0.125 0.000 0.875 113 W N 2.598 123.927 121.300 0.048 0.000 2.318 113 W HA -0.271 4.389 4.660 0.000 0.000 0.313 113 W C 2.229 178.764 176.519 0.026 0.000 1.221 113 W CA 2.513 59.879 57.345 0.035 0.000 1.266 113 W CB -0.642 28.836 29.460 0.029 0.000 1.150 113 W HN 0.442 nan 8.180 nan 0.000 0.496 114 A N -0.557 122.463 122.820 0.333 0.000 1.972 114 A HA -0.216 4.104 4.320 0.000 0.000 0.219 114 A C 1.883 179.477 177.584 0.018 0.000 1.169 114 A CA 1.754 53.923 52.037 0.220 0.000 0.635 114 A CB -0.690 18.428 19.000 0.196 0.000 0.810 114 A HN 0.338 nan 8.150 nan 0.000 0.446 115 E N -0.701 119.497 120.200 -0.004 0.000 2.427 115 E HA 0.030 4.380 4.350 0.000 0.000 0.196 115 E C 1.679 178.160 176.600 -0.198 0.000 1.028 115 E CA 0.126 56.494 56.400 -0.054 0.000 0.864 115 E CB 0.024 29.748 29.700 0.039 0.000 0.813 115 E HN 0.679 nan 8.360 nan 0.000 0.514 116 L N 0.138 121.188 121.223 -0.288 0.000 2.189 116 L HA 0.049 4.390 4.340 0.000 0.000 0.199 116 L C 2.472 179.094 176.870 -0.413 0.000 1.074 116 L CA 0.350 54.943 54.840 -0.413 0.000 0.783 116 L CB -0.133 41.604 42.059 -0.536 0.000 0.955 116 L HN 0.088 nan 8.230 nan 0.000 0.460 117 I N 1.165 121.417 120.570 -0.531 0.000 2.194 117 I HA -0.391 3.780 4.170 0.000 0.000 0.246 117 I C 2.265 178.350 176.117 -0.053 0.000 1.093 117 I CA 2.102 63.221 61.300 -0.301 0.000 1.355 117 I CB -0.266 37.538 38.000 -0.327 0.000 1.046 117 I HN 0.548 nan 8.210 nan 0.000 0.413 118 N N 1.435 120.084 118.700 -0.085 0.000 2.244 118 N HA -0.126 4.614 4.740 0.000 0.000 0.183 118 N C 1.127 176.597 175.510 -0.065 0.000 1.016 118 N CA 0.763 53.793 53.050 -0.032 0.000 0.866 118 N CB -0.848 37.620 38.487 -0.032 0.000 0.980 118 N HN 0.376 nan 8.380 nan 0.000 0.430 122 G N 0.740 109.523 108.800 -0.029 0.000 2.776 122 G HA2 0.021 3.981 3.960 0.000 0.000 0.209 122 G HA3 0.021 3.981 3.960 0.000 0.000 0.209 122 G C 0.941 175.788 174.900 -0.088 0.000 1.145 122 G CA 0.480 45.550 45.100 -0.050 0.000 0.791 122 G HN 0.162 nan 8.290 nan 0.000 0.530 123 L N -0.169 120.978 121.223 -0.126 0.000 2.445 123 L HA 0.113 4.453 4.340 0.000 0.000 0.207 123 L C 2.417 179.195 176.870 -0.153 0.000 1.053 123 L CA 0.343 55.077 54.840 -0.176 0.000 0.841 123 L CB 0.222 42.134 42.059 -0.245 0.000 1.074 123 L HN 0.141 nan 8.230 nan 0.000 0.479 124 V N -3.242 116.586 119.914 -0.143 0.000 3.647 124 V HA 0.199 4.319 4.120 0.000 0.000 0.279 124 V C 0.251 176.389 176.094 0.073 0.000 1.314 124 V CA 0.211 62.457 62.300 -0.090 0.000 1.125 124 V CB -0.039 31.629 31.823 -0.258 0.000 0.907 124 V HN 0.313 nan 8.190 nan 0.000 0.434 125 E N 0.000 120.232 120.200 0.053 0.000 2.725 125 E HA 0.000 4.350 4.350 0.000 0.000 0.291 125 E CA 0.000 56.450 56.400 0.083 0.000 0.976 125 E CB 0.000 29.782 29.700 0.137 0.000 0.812 125 E HN 0.000 nan 8.360 nan 0.000 0.440