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_G 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 0.000 174.748 174.700 0.081 0.000 1.109 5 T CA 0.000 62.139 62.100 0.065 0.000 1.349 5 T CB 0.000 68.918 68.868 0.083 0.000 0.612 6 P HA 0.067 nan 4.420 nan 0.000 0.215 6 P C 1.454 178.838 177.300 0.139 0.000 1.157 6 P CA 0.759 63.921 63.100 0.102 0.000 0.859 6 P CB -0.144 31.618 31.700 0.104 0.000 0.786 7 F N 1.865 121.844 119.950 0.048 0.000 2.126 7 F HA -0.193 4.334 4.527 0.000 0.000 0.299 7 F C 1.634 177.499 175.800 0.108 0.000 1.096 7 F CA 1.748 59.792 58.000 0.073 0.000 1.255 7 F CB -0.471 38.555 39.000 0.042 0.000 0.997 7 F HN -0.192 nan 8.300 nan 0.000 0.479 8 D N 0.559 121.028 120.400 0.116 0.000 2.149 8 D HA -0.207 4.433 4.640 0.000 0.000 0.198 8 D C 2.331 178.641 176.300 0.016 0.000 0.990 8 D CA 1.396 55.428 54.000 0.054 0.000 0.839 8 D CB -0.663 40.180 40.800 0.071 0.000 0.948 8 D HN 0.410 nan 8.370 nan 0.000 0.460 9 A N 0.507 123.328 122.820 0.001 0.000 1.873 9 A HA -0.120 4.200 4.320 0.000 0.000 0.215 9 A C 2.121 179.666 177.584 -0.065 0.000 1.186 9 A CA 1.028 53.055 52.037 -0.017 0.000 0.616 9 A CB -0.803 18.195 19.000 -0.002 0.000 0.823 9 A HN 0.248 nan 8.150 nan 0.000 0.442 10 L N -0.888 120.270 121.223 -0.109 0.000 2.042 10 L HA -0.157 4.183 4.340 0.000 0.000 0.210 10 L C 2.298 179.040 176.870 -0.213 0.000 1.076 10 L CA 2.069 56.813 54.840 -0.159 0.000 0.749 10 L CB -0.711 41.245 42.059 -0.173 0.000 0.893 10 L HN 0.689 nan 8.230 nan 0.000 0.432 11 W N -0.062 120.910 121.300 -0.547 0.000 2.338 11 W HA -0.239 4.421 4.660 0.000 0.000 0.304 11 W C 2.212 178.592 176.519 -0.232 0.000 1.212 11 W CA 1.584 58.663 57.345 -0.444 0.000 1.264 11 W CB -0.059 29.119 29.460 -0.469 0.000 1.142 11 W HN 0.310 nan 8.180 nan 0.000 0.512 12 Q N 0.561 120.337 119.800 -0.041 0.000 2.119 12 Q HA -0.063 4.277 4.340 0.000 0.000 0.201 12 Q C 1.314 177.198 176.000 -0.194 0.000 0.972 12 Q CA 1.112 56.857 55.803 -0.097 0.000 0.847 12 Q CB -0.530 28.194 28.738 -0.024 0.000 0.903 12 Q HN 0.311 nan 8.270 nan 0.000 0.433 16 A N 0.598 123.226 122.820 -0.320 0.000 1.978 16 A HA -0.160 4.160 4.320 0.000 0.000 0.220 16 A C 1.985 179.374 177.584 -0.326 0.000 1.170 16 A CA 1.624 53.503 52.037 -0.263 0.000 0.636 16 A CB -0.461 18.402 19.000 -0.227 0.000 0.810 16 A HN 0.354 nan 8.150 nan 0.000 0.448 17 R N -1.430 118.741 120.500 -0.548 0.000 2.316 17 R HA 0.040 4.380 4.340 0.000 0.000 0.202 17 R C 1.403 177.427 176.300 -0.461 0.000 1.029 17 R CA 0.683 56.380 56.100 -0.670 0.000 1.018 17 R CB -0.290 29.152 30.300 -1.430 0.000 0.888 17 R HN 0.788 nan 8.270 nan 0.000 0.471 18 G N -0.047 108.566 108.800 -0.311 0.000 2.176 18 G HA2 -0.187 3.773 3.960 0.000 0.000 0.253 18 G HA3 -0.187 3.773 3.960 0.000 0.000 0.253 18 G C -0.214 174.741 174.900 0.092 0.000 0.979 18 G CA -0.203 44.850 45.100 -0.079 0.000 0.641 18 G HN 0.153 nan 8.290 nan 0.000 0.530 19 W N 1.987 123.220 121.300 -0.111 0.000 2.158 19 W HA 0.520 5.180 4.660 0.000 0.000 0.339 19 W C 1.131 177.545 176.519 -0.176 0.000 1.294 19 W CA 0.186 57.454 57.345 -0.129 0.000 1.231 19 W CB -0.171 29.175 29.460 -0.189 0.000 1.143 19 W HN 0.433 nan 8.180 nan 0.000 0.571 20 T N 0.875 115.473 114.554 0.072 0.000 2.799 20 T HA 0.464 4.814 4.350 0.000 0.000 0.286 20 T C -2.462 172.132 174.700 -0.177 0.000 0.973 20 T CA -2.396 59.680 62.100 -0.040 0.000 1.035 20 T CB 1.654 70.549 68.868 0.046 0.000 0.932 20 T HN -0.030 nan 8.240 nan 0.000 0.469 21 P HA 0.390 nan 4.420 nan 0.000 0.271 21 P C -0.816 176.451 177.300 -0.055 0.000 1.216 21 P CA -0.512 62.598 63.100 0.016 0.000 0.776 21 P CB 0.851 32.700 31.700 0.247 0.000 0.881 22 V N 2.205 122.089 119.914 -0.050 0.000 2.971 22 V HA 0.644 4.764 4.120 0.000 0.000 0.309 22 V C -0.777 175.303 176.094 -0.024 0.000 1.130 22 V CA -0.445 61.779 62.300 -0.127 0.000 0.964 22 V CB 2.353 33.947 31.823 -0.383 0.000 1.029 22 V HN 0.699 nan 8.190 nan 0.000 0.427 23 S N 3.738 119.435 115.700 -0.005 0.000 2.621 23 S HA 0.501 4.971 4.470 0.000 0.000 0.302 23 S C 0.725 175.338 174.600 0.022 0.000 1.093 23 S CA -0.228 57.982 58.200 0.017 0.000 1.017 23 S CB 1.748 64.962 63.200 0.024 0.000 1.077 23 S HN 0.856 nan 8.310 nan 0.000 0.517 24 E N 1.615 121.835 120.200 0.033 0.000 2.085 24 E HA -0.188 4.162 4.350 0.000 0.000 0.194 24 E C 1.954 178.584 176.600 0.050 0.000 0.994 24 E CA 2.048 58.478 56.400 0.051 0.000 0.801 24 E CB -0.576 29.155 29.700 0.051 0.000 0.743 24 E HN 0.824 nan 8.360 nan 0.000 0.453 25 S N -0.134 115.588 115.700 0.038 0.000 2.442 25 S HA -0.067 4.403 4.470 0.000 0.000 0.236 25 S C 1.740 176.368 174.600 0.046 0.000 1.007 25 S CA 0.674 58.896 58.200 0.036 0.000 0.965 25 S CB -0.140 63.077 63.200 0.028 0.000 0.773 25 S HN 0.203 nan 8.310 nan 0.000 0.504 26 R N -0.491 120.041 120.500 0.054 0.000 2.476 26 R HA 0.355 4.695 4.340 0.000 0.000 0.276 26 R C 1.523 177.886 176.300 0.106 0.000 0.941 26 R CA -0.067 56.077 56.100 0.073 0.000 1.088 26 R CB -0.244 30.099 30.300 0.071 0.000 1.216 26 R HN 0.338 nan 8.270 nan 0.000 0.533 27 L N 2.088 123.367 121.223 0.092 0.000 2.013 27 L HA -0.207 4.133 4.340 0.000 0.000 0.212 27 L C 1.493 178.455 176.870 0.153 0.000 1.073 27 L CA 2.043 56.956 54.840 0.122 0.000 0.753 27 L CB -0.404 41.718 42.059 0.105 0.000 0.890 27 L HN 0.064 nan 8.230 nan 0.000 0.432 28 D N -0.343 120.123 120.400 0.110 0.000 2.123 28 D HA -0.201 4.439 4.640 0.000 0.000 0.196 28 D C 1.770 178.110 176.300 0.066 0.000 0.992 28 D CA 1.619 55.668 54.000 0.082 0.000 0.833 28 D CB -0.188 40.651 40.800 0.065 0.000 0.954 28 D HN 0.471 nan 8.370 nan 0.000 0.455 29 D N -0.311 120.139 120.400 0.084 0.000 2.117 29 D HA -0.140 4.500 4.640 0.000 0.000 0.197 29 D C 1.856 178.203 176.300 0.079 0.000 0.987 29 D CA 0.530 54.572 54.000 0.069 0.000 0.829 29 D CB -0.447 40.400 40.800 0.079 0.000 0.961 29 D HN 0.335 nan 8.370 nan 0.000 0.460 30 W N 1.134 122.410 121.300 -0.041 0.000 2.355 30 W HA -0.155 4.505 4.660 0.000 0.000 0.309 30 W C 1.948 178.414 176.519 -0.087 0.000 1.206 30 W CA 0.713 58.025 57.345 -0.056 0.000 1.284 30 W CB -0.460 28.960 29.460 -0.067 0.000 1.145 30 W HN -0.112 nan 8.180 nan 0.000 0.502 31 L N 0.943 122.126 121.223 -0.066 0.000 2.042 31 L HA -0.226 4.114 4.340 0.000 0.000 0.210 31 L C 2.894 179.597 176.870 -0.278 0.000 1.076 31 L CA 2.746 57.411 54.840 -0.291 0.000 0.749 31 L CB -1.783 40.177 42.059 -0.165 0.000 0.893 31 L HN 0.292 nan 8.230 nan 0.000 0.432 32 T N -2.416 112.048 114.554 -0.151 0.000 2.929 32 T HA -0.206 4.144 4.350 0.000 0.000 0.271 32 T C 1.407 176.009 174.700 -0.164 0.000 1.085 32 T CA 1.191 63.222 62.100 -0.115 0.000 1.125 32 T CB -0.352 68.484 68.868 -0.054 0.000 0.874 32 T HN 0.482 nan 8.240 nan 0.000 0.494 33 Q N 1.082 120.735 119.800 -0.245 0.000 2.204 33 Q HA 0.641 4.981 4.340 0.000 0.000 0.209 33 Q C 0.451 176.222 176.000 -0.382 0.000 0.861 33 Q CA 0.009 55.664 55.803 -0.247 0.000 0.971 33 Q CB 0.028 28.655 28.738 -0.185 0.000 1.095 33 Q HN 0.495 nan 8.270 nan 0.000 0.486 34 A N 1.347 123.867 122.820 -0.501 0.000 3.307 34 A HA 0.391 4.711 4.320 0.000 0.000 0.289 34 A C -2.178 175.172 177.584 -0.390 0.000 1.138 34 A CA -0.900 50.792 52.037 -0.576 0.000 0.860 34 A CB 0.762 19.036 19.000 -1.210 0.000 1.318 34 A HN 0.131 nan 8.150 nan 0.000 0.551 35 P HA -0.146 nan 4.420 nan 0.000 0.216 35 P C -0.196 177.065 177.300 -0.065 0.000 1.150 35 P CA 1.396 64.430 63.100 -0.110 0.000 0.843 35 P CB 0.040 31.689 31.700 -0.084 0.000 0.787 36 D N -0.171 120.162 120.400 -0.112 0.000 2.460 36 D HA 0.553 5.193 4.640 0.000 0.000 0.232 36 D C 0.353 176.690 176.300 0.062 0.000 1.079 36 D CA -0.273 53.644 54.000 -0.137 0.000 0.864 36 D CB 1.047 41.627 40.800 -0.367 0.000 1.048 36 D HN 0.075 nan 8.370 nan 0.000 0.523 37 G N 0.195 109.174 108.800 0.299 0.000 2.727 37 G HA2 0.656 4.616 3.960 0.000 0.000 0.289 37 G HA3 0.656 4.616 3.960 0.000 0.000 0.289 37 G C -1.525 173.688 174.900 0.522 0.000 1.418 37 G CA -0.596 44.761 45.100 0.428 0.000 0.818 37 G HN 0.308 nan 8.290 nan 0.000 0.486 38 V N -0.446 119.687 119.914 0.365 0.000 2.808 38 V HA 0.567 4.688 4.120 0.000 0.000 0.308 38 V C -0.732 175.357 176.094 -0.008 0.000 1.099 38 V CA -0.639 61.732 62.300 0.119 0.000 0.920 38 V CB 2.002 33.703 31.823 -0.204 0.000 1.014 38 V HN 0.657 nan 8.190 nan 0.000 0.425 39 V N 5.463 125.355 119.914 -0.036 0.000 2.409 39 V HA 0.469 4.589 4.120 0.000 0.000 0.291 39 V C -0.668 175.298 176.094 -0.214 0.000 1.020 39 V CA -0.650 61.534 62.300 -0.193 0.000 0.848 39 V CB 1.548 33.275 31.823 -0.160 0.000 0.990 39 V HN 0.552 nan 8.190 nan 0.000 0.430 40 L N 6.397 127.468 121.223 -0.255 0.000 2.265 40 L HA 0.480 4.820 4.340 0.000 0.000 0.288 40 L C -0.115 176.636 176.870 -0.198 0.000 1.058 40 L CA 0.045 54.752 54.840 -0.221 0.000 0.809 40 L CB 0.856 42.796 42.059 -0.199 0.000 1.179 40 L HN 0.449 nan 8.230 nan 0.000 0.429 41 L N 2.841 123.874 121.223 -0.316 0.000 2.282 41 L HA 0.565 4.905 4.340 0.000 0.000 0.288 41 L C 0.325 176.847 176.870 -0.579 0.000 1.033 41 L CA -0.129 54.392 54.840 -0.532 0.000 0.807 41 L CB 1.408 42.911 42.059 -0.927 0.000 1.209 41 L HN 0.588 nan 8.230 nan 0.000 0.423 42 S N 0.908 116.430 115.700 -0.296 0.000 2.648 42 S HA 0.684 5.155 4.470 0.000 0.000 0.305 42 S C -0.500 174.156 174.600 0.092 0.000 1.094 42 S CA -0.565 57.613 58.200 -0.038 0.000 0.983 42 S CB 2.277 65.661 63.200 0.307 0.000 1.101 42 S HN 0.592 nan 8.310 nan 0.000 0.514 43 S N 0.492 116.303 115.700 0.186 0.000 2.715 43 S HA 0.396 4.866 4.470 0.000 0.000 0.307 43 S C -1.108 173.536 174.600 0.072 0.000 1.119 43 S CA -0.747 57.561 58.200 0.180 0.000 0.937 43 S CB 1.055 64.397 63.200 0.236 0.000 1.150 43 S HN 0.741 nan 8.310 nan 0.000 0.521 44 D N 1.577 121.987 120.400 0.017 0.000 2.401 44 D HA 0.160 4.800 4.640 0.000 0.000 0.254 44 D C -1.732 174.625 176.300 0.095 0.000 1.192 44 D CA -1.457 52.553 54.000 0.016 0.000 0.885 44 D CB 1.203 41.995 40.800 -0.012 0.000 1.147 44 D HN 0.043 nan 8.370 nan 0.000 0.478 45 P HA -0.120 nan 4.420 nan 0.000 0.221 45 P C 0.893 178.250 177.300 0.095 0.000 1.145 45 P CA 1.220 64.407 63.100 0.145 0.000 0.795 45 P CB 0.413 32.222 31.700 0.180 0.000 0.775 46 K N -0.634 119.814 120.400 0.080 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 0.045 0.000 1.048 46 K CA 1.195 57.515 56.287 0.055 0.000 0.932 46 K CB -0.338 32.189 32.500 0.045 0.000 0.715 46 K HN -0.127 nan 8.250 nan 0.000 0.437 47 R N 0.909 121.434 120.500 0.041 0.000 2.091 47 R HA -0.083 4.257 4.340 0.000 0.000 0.238 47 R C 0.488 176.812 176.300 0.041 0.000 1.136 47 R CA 1.763 57.883 56.100 0.034 0.000 0.959 47 R CB -0.315 30.003 30.300 0.029 0.000 0.856 47 R HN 0.174 nan 8.270 nan 0.000 0.437 48 T N 0.260 114.847 114.554 0.055 0.000 3.038 48 T HA 0.336 4.686 4.350 0.000 0.000 0.344 48 T C -2.425 172.316 174.700 0.067 0.000 1.054 48 T CA -2.041 60.093 62.100 0.058 0.000 1.092 48 T CB 1.598 70.505 68.868 0.066 0.000 1.031 48 T HN 0.089 nan 8.240 nan 0.000 0.482 49 P HA 0.036 nan 4.420 nan 0.000 0.242 49 P C 0.674 178.010 177.300 0.059 0.000 1.198 49 P CA 0.396 63.531 63.100 0.059 0.000 0.756 49 P CB 0.371 32.099 31.700 0.046 0.000 0.911 50 E N -0.196 120.040 120.200 0.060 0.000 2.250 50 E HA -0.014 4.336 4.350 0.000 0.000 0.192 50 E C 2.004 178.645 176.600 0.068 0.000 0.986 50 E CA 0.518 56.951 56.400 0.056 0.000 0.849 50 E CB -0.660 29.067 29.700 0.046 0.000 0.797 50 E HN 0.183 nan 8.360 nan 0.000 0.482 51 V N 1.553 121.520 119.914 0.088 0.000 2.828 51 V HA -0.184 3.936 4.120 0.000 0.000 0.260 51 V C 2.055 178.210 176.094 0.103 0.000 1.101 51 V CA 1.587 63.951 62.300 0.107 0.000 1.123 51 V CB -0.617 31.297 31.823 0.151 0.000 0.704 51 V HN 0.152 nan 8.190 nan 0.000 0.493 52 S N -0.217 115.535 115.700 0.087 0.000 2.446 52 S HA -0.096 4.374 4.470 0.000 0.000 0.225 52 S C 1.598 176.235 174.600 0.062 0.000 1.016 52 S CA 0.890 59.132 58.200 0.070 0.000 0.943 52 S CB -0.159 63.076 63.200 0.058 0.000 0.786 52 S HN 0.622 nan 8.310 nan 0.000 0.508 53 D N 1.438 121.876 120.400 0.063 0.000 2.183 53 D HA 0.025 4.665 4.640 0.000 0.000 0.205 53 D C 1.742 178.087 176.300 0.076 0.000 0.962 53 D CA 0.454 54.493 54.000 0.066 0.000 0.849 53 D CB -0.605 40.232 40.800 0.062 0.000 0.978 53 D HN 0.194 nan 8.370 nan 0.000 0.488 54 N N 0.954 119.694 118.700 0.068 0.000 2.049 54 N HA -0.152 4.588 4.740 0.000 0.000 0.198 54 N C -1.158 174.397 175.510 0.074 0.000 1.030 54 N CA 1.839 54.923 53.050 0.056 0.000 0.870 54 N CB -0.762 37.748 38.487 0.039 0.000 1.045 54 N HN 0.067 nan 8.380 nan 0.000 0.434 55 P HA -0.134 nan 4.420 nan 0.000 0.214 55 P C 0.361 177.813 177.300 0.252 0.000 1.169 55 P CA 1.074 64.305 63.100 0.217 0.000 0.908 55 P CB -0.143 31.685 31.700 0.213 0.000 0.791 59 G N 1.701 110.603 108.800 0.169 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 1.261 176.318 174.900 0.261 0.000 1.168 59 G CA 1.258 46.532 45.100 0.291 0.000 0.771 59 G HN 0.302 nan 8.290 nan 0.000 0.551 60 E N 0.255 120.625 120.200 0.283 0.000 2.028 60 E HA -0.078 4.272 4.350 0.000 0.000 0.191 60 E C 2.515 179.151 176.600 0.060 0.000 0.988 60 E CA 0.625 57.244 56.400 0.365 0.000 0.799 60 E CB -0.829 29.141 29.700 0.451 0.000 0.755 60 E HN 0.349 nan 8.360 nan 0.000 0.447 61 L N 1.355 122.657 121.223 0.132 0.000 2.089 61 L HA -0.210 4.130 4.340 0.000 0.000 0.213 61 L C 2.234 179.064 176.870 -0.067 0.000 1.079 61 L CA 1.436 56.269 54.840 -0.011 0.000 0.758 61 L CB -0.516 41.422 42.059 -0.202 0.000 0.891 61 L HN 0.081 nan 8.230 nan 0.000 0.433 62 L N -0.614 120.515 121.223 -0.157 0.000 2.017 62 L HA -0.243 4.097 4.340 0.000 0.000 0.208 62 L C 2.547 179.485 176.870 0.113 0.000 1.073 62 L CA 1.635 56.330 54.840 -0.242 0.000 0.745 62 L CB -1.111 40.773 42.059 -0.290 0.000 0.894 62 L HN 0.591 nan 8.230 nan 0.000 0.432 63 H N -1.148 118.057 119.070 0.224 0.000 2.567 63 H HA -0.036 4.520 4.556 0.000 0.000 0.276 63 H C 1.090 176.574 175.328 0.259 0.000 1.016 63 H CA 0.396 56.600 56.048 0.259 0.000 1.186 63 H CB -0.092 29.781 29.762 0.185 0.000 1.351 63 H HN 0.410 nan 8.280 nan 0.000 0.605 64 E N 0.528 120.720 120.200 -0.012 0.000 2.502 64 E HA 0.033 4.383 4.350 0.000 0.000 0.194 64 E C -0.515 175.959 176.600 -0.210 0.000 1.062 64 E CA 0.079 56.442 56.400 -0.061 0.000 0.867 64 E CB 0.112 29.781 29.700 -0.052 0.000 0.888 64 E HN 0.445 nan 8.360 nan 0.000 0.510 65 F N -0.291 119.835 119.950 0.294 0.000 2.646 65 F HA 0.301 4.828 4.527 0.000 0.000 0.336 65 F C -1.894 174.220 175.800 0.523 0.000 1.437 65 F CA -2.151 56.127 58.000 0.463 0.000 1.142 65 F CB 1.491 40.878 39.000 0.644 0.000 1.530 65 F HN -0.141 nan 8.300 nan 0.000 0.591 66 P HA -0.151 nan 4.420 nan 0.000 0.221 66 P C 1.015 178.405 177.300 0.150 0.000 1.145 66 P CA 1.353 64.621 63.100 0.281 0.000 0.795 66 P CB 0.208 32.015 31.700 0.177 0.000 0.775 67 D N -2.046 118.410 120.400 0.094 0.000 2.354 67 D HA -0.154 4.486 4.640 0.000 0.000 0.216 67 D C 0.227 176.228 176.300 -0.498 0.000 0.970 67 D CA 1.205 55.075 54.000 -0.217 0.000 0.905 67 D CB -0.255 40.340 40.800 -0.342 0.000 0.903 67 D HN 0.301 nan 8.370 nan 0.000 0.508 68 Y N -0.542 119.639 120.300 -0.198 0.000 2.549 68 Y HA 0.249 4.799 4.550 0.000 0.000 0.339 68 Y C 1.014 176.635 175.900 -0.465 0.000 1.053 68 Y CA -1.023 56.755 58.100 -0.536 0.000 1.105 68 Y CB 1.659 39.353 38.460 -1.277 0.000 1.258 68 Y HN -0.396 nan 8.280 nan 0.000 0.478 69 T N 2.939 117.347 114.554 -0.244 0.000 3.389 69 T HA 0.183 4.533 4.350 0.000 0.000 0.238 69 T C -0.672 174.008 174.700 -0.032 0.000 1.178 69 T CA -0.487 61.555 62.100 -0.097 0.000 1.117 69 T CB -1.112 67.708 68.868 -0.080 0.000 1.177 69 T HN 0.454 nan 8.240 nan 0.000 0.653 70 W N 2.120 123.489 121.300 0.115 0.000 2.314 70 W HA 0.176 4.836 4.660 0.000 0.000 0.339 70 W C 0.848 177.401 176.519 0.057 0.000 1.293 70 W CA -0.560 56.827 57.345 0.069 0.000 1.288 70 W CB 0.343 29.844 29.460 0.069 0.000 1.186 70 W HN 0.334 nan 8.180 nan 0.000 0.566 71 Q N 1.728 121.747 119.800 0.365 0.000 2.305 71 Q HA 0.450 4.790 4.340 0.000 0.000 0.271 71 Q C -1.319 174.879 176.000 0.330 0.000 1.046 71 Q CA -0.728 55.243 55.803 0.281 0.000 0.798 71 Q CB 2.475 31.299 28.738 0.144 0.000 1.286 71 Q HN 0.269 nan 8.270 nan 0.000 0.435 72 V N 1.723 121.720 119.914 0.139 0.000 2.435 72 V HA 0.823 4.943 4.120 0.000 0.000 0.290 72 V C -0.383 175.573 176.094 -0.230 0.000 1.030 72 V CA -0.530 61.628 62.300 -0.238 0.000 0.881 72 V CB 1.334 32.502 31.823 -1.092 0.000 0.983 72 V HN 0.821 nan 8.190 nan 0.000 0.445 73 A N 5.923 128.461 122.820 -0.469 0.000 2.374 73 A HA 0.984 5.304 4.320 0.000 0.000 0.317 73 A C -0.737 176.568 177.584 -0.465 0.000 1.094 73 A CA -0.671 50.932 52.037 -0.722 0.000 0.765 73 A CB 1.417 19.469 19.000 -1.580 0.000 1.268 73 A HN 1.001 nan 8.150 nan 0.000 0.438 74 I N -1.154 119.219 120.570 -0.328 0.000 2.582 74 I HA 0.862 5.032 4.170 0.000 0.000 0.292 74 I C -0.200 175.954 176.117 0.063 0.000 1.066 74 I CA -0.967 60.243 61.300 -0.150 0.000 1.053 74 I CB 2.218 40.095 38.000 -0.204 0.000 1.241 74 I HN 0.666 nan 8.210 nan 0.000 0.421 75 A N 3.727 126.660 122.820 0.189 0.000 2.350 75 A HA 0.685 5.005 4.320 0.000 0.000 0.324 75 A C -0.654 177.190 177.584 0.433 0.000 1.118 75 A CA -0.584 51.609 52.037 0.259 0.000 0.783 75 A CB 1.056 20.091 19.000 0.059 0.000 1.236 75 A HN 0.893 nan 8.150 nan 0.000 0.457 76 D N 1.286 121.818 120.400 0.220 0.000 2.380 76 D HA 0.178 4.818 4.640 0.000 0.000 0.254 76 D C 1.172 177.406 176.300 -0.110 0.000 1.288 76 D CA -0.425 53.563 54.000 -0.020 0.000 1.008 76 D CB 0.087 40.635 40.800 -0.421 0.000 1.099 76 D HN 0.304 nan 8.370 nan 0.000 0.537 77 L N -0.836 120.140 121.223 -0.412 0.000 2.012 77 L HA -0.208 4.132 4.340 0.000 0.000 0.210 77 L C 2.324 179.115 176.870 -0.132 0.000 1.073 77 L CA 1.762 56.396 54.840 -0.343 0.000 0.748 77 L CB -0.650 41.120 42.059 -0.483 0.000 0.891 77 L HN 0.377 nan 8.230 nan 0.000 0.431 78 E N -0.391 119.732 120.200 -0.128 0.000 2.047 78 E HA -0.186 4.164 4.350 0.000 0.000 0.191 78 E C 2.289 178.880 176.600 -0.015 0.000 0.987 78 E CA 0.821 57.184 56.400 -0.062 0.000 0.799 78 E CB -0.225 29.434 29.700 -0.068 0.000 0.752 78 E HN 0.318 nan 8.360 nan 0.000 0.449 79 Q N 0.162 119.952 119.800 -0.017 0.000 2.167 79 Q HA 0.015 4.355 4.340 0.000 0.000 0.202 79 Q C 2.267 178.294 176.000 0.045 0.000 0.970 79 Q CA 0.974 56.786 55.803 0.016 0.000 0.855 79 Q CB -0.339 28.410 28.738 0.018 0.000 0.911 79 Q HN 0.162 nan 8.270 nan 0.000 0.438 80 S N 1.169 116.899 115.700 0.050 0.000 2.382 80 S HA -0.148 4.322 4.470 0.000 0.000 0.228 80 S C 1.745 176.492 174.600 0.245 0.000 1.027 80 S CA 1.142 59.387 58.200 0.075 0.000 0.991 80 S CB -0.055 63.158 63.200 0.020 0.000 0.823 80 S HN 0.454 nan 8.310 nan 0.000 0.469 81 E N 1.226 121.551 120.200 0.209 0.000 2.106 81 E HA -0.041 4.309 4.350 0.000 0.000 0.192 81 E C 2.379 179.037 176.600 0.097 0.000 0.984 81 E CA 0.879 57.374 56.400 0.158 0.000 0.806 81 E CB -0.236 29.504 29.700 0.066 0.000 0.750 81 E HN 0.500 nan 8.360 nan 0.000 0.458 82 A N 1.595 124.461 122.820 0.076 0.000 1.845 82 A HA -0.179 4.141 4.320 0.000 0.000 0.215 82 A C 2.222 179.855 177.584 0.081 0.000 1.195 82 A CA 1.163 53.235 52.037 0.058 0.000 0.616 82 A CB -0.708 18.318 19.000 0.043 0.000 0.832 82 A HN 0.117 nan 8.150 nan 0.000 0.443 83 I N -0.203 120.433 120.570 0.110 0.000 2.208 83 I HA -0.236 3.934 4.170 0.000 0.000 0.245 83 I C 2.710 178.970 176.117 0.239 0.000 1.097 83 I CA 1.161 62.572 61.300 0.185 0.000 1.363 83 I CB -0.732 37.340 38.000 0.120 0.000 1.051 83 I HN 0.430 nan 8.210 nan 0.000 0.413 84 G N 0.628 109.534 108.800 0.178 0.000 2.459 84 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 84 G HA3 -0.276 3.684 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 1.108 46.291 45.100 0.138 0.000 0.776 84 G HN 0.288 nan 8.290 nan 0.000 0.552 85 D N -0.088 120.243 120.400 -0.116 0.000 2.158 85 D HA -0.110 4.530 4.640 0.000 0.000 0.197 85 D C 2.362 178.621 176.300 -0.069 0.000 0.995 85 D CA 0.809 54.728 54.000 -0.134 0.000 0.846 85 D CB -0.235 40.572 40.800 0.012 0.000 0.941 85 D HN 0.396 nan 8.370 nan 0.000 0.456 86 R N -0.648 119.828 120.500 -0.039 0.000 2.189 86 R HA -0.045 4.295 4.340 0.000 0.000 0.218 86 R C 1.084 177.175 176.300 -0.348 0.000 1.074 86 R CA 0.774 56.772 56.100 -0.169 0.000 0.991 86 R CB -0.093 30.093 30.300 -0.191 0.000 0.883 86 R HN 0.141 nan 8.270 nan 0.000 0.457 87 F N -0.891 118.979 119.950 -0.132 0.000 2.682 87 F HA 0.354 4.881 4.527 0.000 0.000 0.308 87 F C 1.296 177.034 175.800 -0.103 0.000 1.093 87 F CA 0.414 58.313 58.000 -0.167 0.000 1.244 87 F CB 1.444 40.286 39.000 -0.263 0.000 1.052 87 F HN 0.221 nan 8.300 nan 0.000 0.573 88 G N 1.009 109.788 108.800 -0.035 0.000 2.143 88 G HA2 -0.196 3.764 3.960 0.000 0.000 0.248 88 G HA3 -0.196 3.764 3.960 0.000 0.000 0.248 88 G C 0.277 175.057 174.900 -0.201 0.000 0.991 88 G CA 0.026 45.105 45.100 -0.035 0.000 0.689 88 G HN 0.615 nan 8.290 nan 0.000 0.522 89 A N -0.155 122.500 122.820 -0.274 0.000 2.437 89 A HA 0.726 5.046 4.320 0.000 0.000 0.303 89 A C 0.247 177.618 177.584 -0.354 0.000 1.324 89 A CA -0.140 51.842 52.037 -0.091 0.000 0.983 89 A CB -0.120 18.968 19.000 0.146 0.000 1.142 89 A HN 0.616 nan 8.150 nan 0.000 0.541 90 F N 1.397 121.373 119.950 0.043 0.000 2.772 90 F HA 0.332 4.859 4.527 0.000 0.000 0.302 90 F C 0.896 176.623 175.800 -0.122 0.000 1.136 90 F CA -0.091 57.834 58.000 -0.125 0.000 1.322 90 F CB 0.518 39.468 39.000 -0.083 0.000 0.967 90 F HN 0.558 nan 8.300 nan 0.000 0.513 91 R N 0.988 121.563 120.500 0.125 0.000 2.576 91 R HA 0.361 4.701 4.340 0.000 0.000 0.283 91 R C -1.631 174.899 176.300 0.382 0.000 1.493 91 R CA -0.163 56.038 56.100 0.168 0.000 1.170 91 R CB -0.012 30.381 30.300 0.155 0.000 1.189 91 R HN 0.091 nan 8.270 nan 0.000 0.542 92 F N 3.577 123.549 119.950 0.037 0.000 2.399 92 F HA 0.536 5.063 4.527 0.000 0.000 0.328 92 F C -1.320 174.497 175.800 0.029 0.000 1.084 92 F CA -2.710 55.306 58.000 0.026 0.000 1.053 92 F CB 1.526 40.539 39.000 0.023 0.000 1.209 92 F HN 0.303 nan 8.300 nan 0.000 0.502 93 P HA 0.254 nan 4.420 nan 0.000 0.271 93 P C -1.304 176.003 177.300 0.012 0.000 1.218 93 P CA -0.167 62.963 63.100 0.051 0.000 0.780 93 P CB 0.925 32.643 31.700 0.030 0.000 0.901 94 A N 1.466 124.180 122.820 -0.177 0.000 2.515 94 A HA 0.794 5.114 4.320 0.000 0.000 0.296 94 A C -0.941 176.531 177.584 -0.187 0.000 1.094 94 A CA -0.410 51.558 52.037 -0.116 0.000 0.718 94 A CB 1.364 20.340 19.000 -0.041 0.000 1.307 94 A HN 0.406 nan 8.150 nan 0.000 0.408 95 T N 2.070 116.542 114.554 -0.136 0.000 2.965 95 T HA 0.440 4.790 4.350 0.000 0.000 0.306 95 T C -0.666 173.956 174.700 -0.129 0.000 0.991 95 T CA -0.224 61.778 62.100 -0.163 0.000 1.001 95 T CB 0.407 69.163 68.868 -0.187 0.000 0.984 95 T HN 0.486 nan 8.240 nan 0.000 0.446 96 L N 3.239 124.401 121.223 -0.102 0.000 2.331 96 L HA 0.569 4.909 4.340 0.000 0.000 0.278 96 L C -0.130 176.746 176.870 0.010 0.000 1.106 96 L CA -0.821 53.994 54.840 -0.041 0.000 0.824 96 L CB 0.876 42.891 42.059 -0.074 0.000 1.142 96 L HN 0.303 nan 8.230 nan 0.000 0.443 97 V N 3.699 123.527 119.914 -0.144 0.000 2.459 97 V HA 0.452 4.572 4.120 0.000 0.000 0.295 97 V C -0.520 175.434 176.094 -0.233 0.000 1.029 97 V CA -0.412 61.822 62.300 -0.111 0.000 0.874 97 V CB 1.514 33.204 31.823 -0.222 0.000 0.985 97 V HN 0.364 nan 8.190 nan 0.000 0.438 98 F N 1.666 121.694 119.950 0.130 0.000 2.529 98 F HA 0.667 5.194 4.527 0.000 0.000 0.320 98 F C 0.387 176.218 175.800 0.053 0.000 1.118 98 F CA -0.496 57.575 58.000 0.118 0.000 0.915 98 F CB 2.403 41.485 39.000 0.138 0.000 1.161 98 F HN 0.310 nan 8.300 nan 0.000 0.445 99 T N 1.419 116.045 114.554 0.119 0.000 2.848 99 T HA 0.517 4.867 4.350 0.000 0.000 0.285 99 T C 0.335 175.071 174.700 0.059 0.000 0.995 99 T CA -0.446 61.662 62.100 0.013 0.000 0.970 99 T CB 1.539 70.385 68.868 -0.035 0.000 0.976 99 T HN 1.022 nan 8.240 nan 0.000 0.441 100 G N 1.948 110.768 108.800 0.034 0.000 2.356 100 G HA2 -0.019 3.941 3.960 0.000 0.000 0.296 100 G HA3 -0.019 3.941 3.960 0.000 0.000 0.296 100 G C 1.187 176.116 174.900 0.048 0.000 1.022 100 G CA 0.595 45.710 45.100 0.024 0.000 0.961 100 G HN 1.893 nan 8.290 nan 0.000 0.510 101 G N -1.566 107.276 108.800 0.069 0.000 2.175 101 G HA2 -0.332 3.628 3.960 0.000 0.000 0.265 101 G HA3 -0.332 3.628 3.960 0.000 0.000 0.265 101 G C 0.137 175.160 174.900 0.204 0.000 0.979 101 G CA 0.740 45.903 45.100 0.105 0.000 0.663 101 G HN 1.157 nan 8.290 nan 0.000 0.533 102 N N -0.795 118.030 118.700 0.207 0.000 2.372 102 N HA 0.464 5.204 4.740 0.000 0.000 0.291 102 N C -0.630 174.986 175.510 0.177 0.000 1.024 102 N CA -0.816 52.353 53.050 0.197 0.000 0.873 102 N CB 1.349 39.892 38.487 0.092 0.000 1.206 102 N HN 0.274 nan 8.380 nan 0.000 0.486 103 Y N 2.745 123.041 120.300 -0.007 0.000 2.537 103 Y HA 0.065 4.615 4.550 0.000 0.000 0.339 103 Y C 0.947 176.689 175.900 -0.264 0.000 1.066 103 Y CA -0.132 57.721 58.100 -0.411 0.000 1.357 103 Y CB 0.396 38.726 38.460 -0.217 0.000 1.175 103 Y HN 0.498 nan 8.280 nan 0.000 0.525 104 R N 4.164 124.215 120.500 -0.749 0.000 2.206 104 R HA 0.354 4.694 4.340 0.000 0.000 0.198 104 R C 0.584 176.393 176.300 -0.818 0.000 0.986 104 R CA 0.649 56.387 56.100 -0.604 0.000 1.029 104 R CB 0.339 30.426 30.300 -0.354 0.000 0.966 104 R HN 0.956 nan 8.270 nan 0.000 0.487 105 G N -0.473 107.564 108.800 -1.272 0.000 2.352 105 G HA2 0.118 4.078 3.960 0.000 0.000 0.283 105 G HA3 0.118 4.078 3.960 0.000 0.000 0.283 105 G C -1.905 172.759 174.900 -0.393 0.000 1.308 105 G CA -0.203 44.393 45.100 -0.840 0.000 0.892 105 G HN 0.043 nan 8.290 nan 0.000 0.504 106 V N 0.189 120.017 119.914 -0.143 0.000 2.686 106 V HA 0.740 4.861 4.120 0.000 0.000 0.306 106 V C -0.748 175.302 176.094 -0.074 0.000 1.065 106 V CA -0.888 61.382 62.300 -0.049 0.000 0.894 106 V CB 1.461 33.326 31.823 0.069 0.000 1.004 106 V HN 0.804 nan 8.190 nan 0.000 0.424 107 L N 8.211 129.374 121.223 -0.100 0.000 2.261 107 L HA 0.562 4.902 4.340 0.000 0.000 0.289 107 L C 0.073 176.937 176.870 -0.010 0.000 1.059 107 L CA -0.244 54.540 54.840 -0.093 0.000 0.816 107 L CB 0.680 42.646 42.059 -0.156 0.000 1.191 107 L HN 0.816 nan 8.230 nan 0.000 0.431 108 N N 2.653 121.391 118.700 0.065 0.000 2.312 108 N HA 0.759 5.499 4.740 0.000 0.000 0.296 108 N C 0.009 175.629 175.510 0.183 0.000 1.193 108 N CA -0.014 53.103 53.050 0.113 0.000 0.773 108 N CB 2.394 40.955 38.487 0.123 0.000 1.435 108 N HN 0.632 nan 8.380 nan 0.000 0.484 109 G N -0.134 108.728 108.800 0.103 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 -1.232 173.609 174.900 -0.099 0.000 1.345 109 G CA -0.262 44.824 45.100 -0.024 0.000 0.871 109 G HN 0.936 nan 8.290 nan 0.000 0.540 110 I N 0.859 121.212 120.570 -0.361 0.000 2.478 110 I HA 0.727 4.897 4.170 0.000 0.000 0.287 110 I C -0.598 175.244 176.117 -0.458 0.000 1.042 110 I CA -0.997 60.163 61.300 -0.234 0.000 1.067 110 I CB 1.281 39.226 38.000 -0.092 0.000 1.233 110 I HN 0.781 nan 8.210 nan 0.000 0.431 111 H N 5.316 124.376 119.070 -0.017 0.000 2.894 111 H HA 0.628 5.184 4.556 0.000 0.000 0.368 111 H C -2.548 172.778 175.328 -0.004 0.000 1.181 111 H CA -2.126 53.913 56.048 -0.015 0.000 1.146 111 H CB 0.469 30.207 29.762 -0.039 0.000 1.839 111 H HN 0.363 nan 8.280 nan 0.000 0.557 112 P HA -0.111 nan 4.420 nan 0.000 0.269 112 P C 0.350 177.734 177.300 0.140 0.000 1.217 112 P CA -0.069 63.115 63.100 0.141 0.000 0.783 112 P CB 0.771 32.545 31.700 0.125 0.000 0.898 113 W N 2.558 123.887 121.300 0.048 0.000 2.321 113 W HA -0.262 4.398 4.660 0.000 0.000 0.306 113 W C 2.211 178.746 176.519 0.027 0.000 1.217 113 W CA 2.436 59.803 57.345 0.036 0.000 1.257 113 W CB -0.590 28.888 29.460 0.030 0.000 1.145 113 W HN 0.439 nan 8.180 nan 0.000 0.509 114 A N -0.552 122.467 122.820 0.330 0.000 1.972 114 A HA -0.210 4.110 4.320 0.000 0.000 0.219 114 A C 1.885 179.479 177.584 0.017 0.000 1.169 114 A CA 1.718 53.886 52.037 0.219 0.000 0.635 114 A CB -0.689 18.428 19.000 0.195 0.000 0.810 114 A HN 0.328 nan 8.150 nan 0.000 0.446 115 E N -0.653 119.545 120.200 -0.005 0.000 2.427 115 E HA 0.016 4.366 4.350 0.000 0.000 0.196 115 E C 1.700 178.181 176.600 -0.199 0.000 1.028 115 E CA 0.157 56.524 56.400 -0.055 0.000 0.864 115 E CB 0.011 29.734 29.700 0.038 0.000 0.813 115 E HN 0.677 nan 8.360 nan 0.000 0.514 116 L N 0.165 121.214 121.223 -0.290 0.000 2.130 116 L HA 0.040 4.380 4.340 0.000 0.000 0.200 116 L C 2.484 179.106 176.870 -0.414 0.000 1.075 116 L CA 0.369 54.960 54.840 -0.415 0.000 0.768 116 L CB -0.139 41.596 42.059 -0.540 0.000 0.933 116 L HN 0.090 nan 8.230 nan 0.000 0.451 117 I N 1.130 121.382 120.570 -0.530 0.000 2.194 117 I HA -0.385 3.785 4.170 0.000 0.000 0.246 117 I C 2.261 178.348 176.117 -0.050 0.000 1.093 117 I CA 2.068 63.189 61.300 -0.299 0.000 1.355 117 I CB -0.263 37.542 38.000 -0.325 0.000 1.046 117 I HN 0.545 nan 8.210 nan 0.000 0.413 118 N N 1.434 120.084 118.700 -0.084 0.000 2.270 118 N HA -0.122 4.618 4.740 0.000 0.000 0.181 118 N C 1.133 176.603 175.510 -0.066 0.000 1.016 118 N CA 0.736 53.767 53.050 -0.031 0.000 0.870 118 N CB -0.844 37.623 38.487 -0.033 0.000 0.979 118 N HN 0.372 nan 8.380 nan 0.000 0.431 122 G N 0.732 109.513 108.800 -0.032 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 0.943 175.789 174.900 -0.090 0.000 1.145 122 G CA 0.476 45.545 45.100 -0.052 0.000 0.791 122 G HN 0.160 nan 8.290 nan 0.000 0.530 123 L N -0.073 121.072 121.223 -0.130 0.000 2.445 123 L HA 0.111 4.451 4.340 0.000 0.000 0.207 123 L C 2.275 179.051 176.870 -0.157 0.000 1.053 123 L CA 0.291 55.023 54.840 -0.180 0.000 0.841 123 L CB 0.221 42.130 42.059 -0.250 0.000 1.074 123 L HN 0.126 nan 8.230 nan 0.000 0.479 124 V N -3.088 116.737 119.914 -0.149 0.000 3.499 124 V HA 0.266 4.387 4.120 0.000 0.000 0.308 124 V C -0.015 176.119 176.094 0.066 0.000 1.319 124 V CA 0.239 62.482 62.300 -0.095 0.000 1.194 124 V CB -0.409 31.257 31.823 -0.261 0.000 1.072 124 V HN 0.344 nan 8.190 nan 0.000 0.426 125 E N 0.000 120.221 120.200 0.035 0.000 2.725 125 E HA 0.000 4.350 4.350 0.000 0.000 0.291 125 E CA 0.000 56.437 56.400 0.061 0.000 0.976 125 E CB 0.000 29.771 29.700 0.119 0.000 0.812 125 E HN 0.000 nan 8.360 nan 0.000 0.440