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_C 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 0.000 174.750 174.700 0.083 0.000 1.109 5 T CA 0.000 62.140 62.100 0.067 0.000 1.349 5 T CB 0.000 68.919 68.868 0.085 0.000 0.612 6 P HA 0.018 nan 4.420 nan 0.000 0.215 6 P C 1.444 178.829 177.300 0.141 0.000 1.157 6 P CA 0.841 64.003 63.100 0.104 0.000 0.859 6 P CB -0.144 31.620 31.700 0.106 0.000 0.786 7 F N 1.796 121.775 119.950 0.049 0.000 2.126 7 F HA -0.195 4.332 4.527 0.000 0.000 0.299 7 F C 1.640 177.506 175.800 0.110 0.000 1.096 7 F CA 1.763 59.808 58.000 0.075 0.000 1.255 7 F CB -0.499 38.528 39.000 0.045 0.000 0.997 7 F HN -0.188 nan 8.300 nan 0.000 0.479 8 D N 0.560 121.027 120.400 0.113 0.000 2.149 8 D HA -0.208 4.432 4.640 0.000 0.000 0.198 8 D C 2.336 178.645 176.300 0.015 0.000 0.990 8 D CA 1.409 55.439 54.000 0.051 0.000 0.839 8 D CB -0.669 40.174 40.800 0.071 0.000 0.948 8 D HN 0.409 nan 8.370 nan 0.000 0.460 9 A N 0.500 123.320 122.820 0.001 0.000 1.873 9 A HA -0.121 4.199 4.320 0.000 0.000 0.215 9 A C 2.124 179.669 177.584 -0.064 0.000 1.186 9 A CA 1.039 53.066 52.037 -0.017 0.000 0.616 9 A CB -0.811 18.188 19.000 -0.002 0.000 0.823 9 A HN 0.248 nan 8.150 nan 0.000 0.442 10 L N -0.890 120.267 121.223 -0.110 0.000 2.042 10 L HA -0.160 4.180 4.340 0.000 0.000 0.210 10 L C 2.303 179.045 176.870 -0.213 0.000 1.076 10 L CA 2.076 56.821 54.840 -0.160 0.000 0.749 10 L CB -0.701 41.255 42.059 -0.172 0.000 0.893 10 L HN 0.689 nan 8.230 nan 0.000 0.432 11 W N -0.059 120.911 121.300 -0.550 0.000 2.338 11 W HA -0.243 4.417 4.660 0.000 0.000 0.304 11 W C 2.223 178.605 176.519 -0.229 0.000 1.212 11 W CA 1.613 58.692 57.345 -0.443 0.000 1.264 11 W CB -0.069 29.108 29.460 -0.472 0.000 1.142 11 W HN 0.311 nan 8.180 nan 0.000 0.512 12 Q N 0.548 120.324 119.800 -0.041 0.000 2.119 12 Q HA -0.064 4.276 4.340 0.000 0.000 0.201 12 Q C 1.324 177.209 176.000 -0.191 0.000 0.972 12 Q CA 1.118 56.864 55.803 -0.095 0.000 0.847 12 Q CB -0.539 28.185 28.738 -0.023 0.000 0.903 12 Q HN 0.310 nan 8.270 nan 0.000 0.433 16 A N 0.602 123.232 122.820 -0.316 0.000 1.978 16 A HA -0.160 4.160 4.320 0.000 0.000 0.220 16 A C 1.991 179.380 177.584 -0.326 0.000 1.170 16 A CA 1.627 53.507 52.037 -0.262 0.000 0.636 16 A CB -0.459 18.406 19.000 -0.225 0.000 0.810 16 A HN 0.357 nan 8.150 nan 0.000 0.448 17 R N -1.480 118.692 120.500 -0.547 0.000 2.316 17 R HA 0.050 4.390 4.340 0.000 0.000 0.202 17 R C 1.398 177.418 176.300 -0.465 0.000 1.029 17 R CA 0.684 56.382 56.100 -0.671 0.000 1.018 17 R CB -0.260 29.187 30.300 -1.421 0.000 0.888 17 R HN 0.783 nan 8.270 nan 0.000 0.471 18 G N -0.060 108.551 108.800 -0.315 0.000 2.175 18 G HA2 -0.184 3.776 3.960 0.000 0.000 0.244 18 G HA3 -0.184 3.776 3.960 0.000 0.000 0.244 18 G C -0.227 174.726 174.900 0.088 0.000 0.982 18 G CA -0.245 44.806 45.100 -0.083 0.000 0.641 18 G HN 0.145 nan 8.290 nan 0.000 0.527 19 W N 2.005 123.239 121.300 -0.111 0.000 2.158 19 W HA 0.521 5.181 4.660 -0.000 0.000 0.339 19 W C 1.133 177.548 176.519 -0.173 0.000 1.294 19 W CA 0.218 57.486 57.345 -0.128 0.000 1.231 19 W CB -0.120 29.226 29.460 -0.190 0.000 1.143 19 W HN 0.428 nan 8.180 nan 0.000 0.571 20 T N 0.937 115.536 114.554 0.076 0.000 2.799 20 T HA 0.460 4.810 4.350 0.000 0.000 0.286 20 T C -2.455 172.143 174.700 -0.170 0.000 0.973 20 T CA -2.402 59.677 62.100 -0.034 0.000 1.035 20 T CB 1.621 70.521 68.868 0.054 0.000 0.932 20 T HN -0.030 nan 8.240 nan 0.000 0.469 21 P HA 0.374 nan 4.420 nan 0.000 0.268 21 P C -0.786 176.482 177.300 -0.053 0.000 1.205 21 P CA -0.502 62.609 63.100 0.019 0.000 0.771 21 P CB 0.813 32.666 31.700 0.255 0.000 0.858 22 V N 2.188 122.073 119.914 -0.049 0.000 2.971 22 V HA 0.644 4.764 4.120 0.000 0.000 0.309 22 V C -0.718 175.363 176.094 -0.021 0.000 1.130 22 V CA -0.440 61.786 62.300 -0.124 0.000 0.964 22 V CB 2.344 33.939 31.823 -0.380 0.000 1.029 22 V HN 0.706 nan 8.190 nan 0.000 0.427 23 S N 3.754 119.453 115.700 -0.002 0.000 2.664 23 S HA 0.502 4.972 4.470 0.000 0.000 0.304 23 S C 0.733 175.346 174.600 0.023 0.000 1.099 23 S CA -0.218 57.993 58.200 0.018 0.000 1.003 23 S CB 1.740 64.955 63.200 0.026 0.000 1.092 23 S HN 0.854 nan 8.310 nan 0.000 0.525 24 E N 1.551 121.771 120.200 0.034 0.000 2.085 24 E HA -0.186 4.164 4.350 0.000 0.000 0.194 24 E C 1.986 178.616 176.600 0.050 0.000 0.994 24 E CA 2.048 58.480 56.400 0.052 0.000 0.801 24 E CB -0.590 29.140 29.700 0.051 0.000 0.743 24 E HN 0.825 nan 8.360 nan 0.000 0.453 25 S N -0.083 115.640 115.700 0.038 0.000 2.440 25 S HA -0.077 4.393 4.470 0.000 0.000 0.238 25 S C 1.731 176.358 174.600 0.046 0.000 1.010 25 S CA 0.702 58.924 58.200 0.037 0.000 0.972 25 S CB -0.158 63.059 63.200 0.029 0.000 0.774 25 S HN 0.203 nan 8.310 nan 0.000 0.501 26 R N -0.486 120.047 120.500 0.054 0.000 2.476 26 R HA 0.353 4.693 4.340 0.000 0.000 0.276 26 R C 1.539 177.902 176.300 0.106 0.000 0.941 26 R CA -0.062 56.082 56.100 0.074 0.000 1.088 26 R CB -0.257 30.086 30.300 0.072 0.000 1.216 26 R HN 0.343 nan 8.270 nan 0.000 0.533 27 L N 2.083 123.362 121.223 0.093 0.000 2.013 27 L HA -0.204 4.136 4.340 0.000 0.000 0.212 27 L C 1.498 178.460 176.870 0.153 0.000 1.073 27 L CA 2.037 56.950 54.840 0.122 0.000 0.753 27 L CB -0.407 41.716 42.059 0.107 0.000 0.890 27 L HN 0.064 nan 8.230 nan 0.000 0.432 28 D N -0.336 120.129 120.400 0.109 0.000 2.123 28 D HA -0.204 4.436 4.640 0.000 0.000 0.196 28 D C 1.767 178.106 176.300 0.065 0.000 0.992 28 D CA 1.636 55.684 54.000 0.080 0.000 0.833 28 D CB -0.192 40.646 40.800 0.064 0.000 0.954 28 D HN 0.468 nan 8.370 nan 0.000 0.455 29 D N -0.289 120.160 120.400 0.082 0.000 2.117 29 D HA -0.142 4.498 4.640 0.000 0.000 0.197 29 D C 1.853 178.198 176.300 0.075 0.000 0.987 29 D CA 0.536 54.576 54.000 0.067 0.000 0.829 29 D CB -0.454 40.393 40.800 0.078 0.000 0.961 29 D HN 0.336 nan 8.370 nan 0.000 0.460 30 W N 1.125 122.400 121.300 -0.042 0.000 2.355 30 W HA -0.159 4.501 4.660 0.000 0.000 0.309 30 W C 1.947 178.412 176.519 -0.090 0.000 1.206 30 W CA 0.726 58.036 57.345 -0.058 0.000 1.284 30 W CB -0.449 28.971 29.460 -0.068 0.000 1.145 30 W HN -0.110 nan 8.180 nan 0.000 0.502 31 L N 0.912 122.091 121.223 -0.073 0.000 2.042 31 L HA -0.226 4.114 4.340 0.000 0.000 0.210 31 L C 2.904 179.604 176.870 -0.283 0.000 1.076 31 L CA 2.751 57.414 54.840 -0.296 0.000 0.749 31 L CB -1.801 40.155 42.059 -0.172 0.000 0.893 31 L HN 0.289 nan 8.230 nan 0.000 0.432 32 T N -2.338 112.123 114.554 -0.155 0.000 2.881 32 T HA -0.212 4.138 4.350 0.000 0.000 0.270 32 T C 1.411 176.010 174.700 -0.168 0.000 1.068 32 T CA 1.215 63.244 62.100 -0.119 0.000 1.131 32 T CB -0.363 68.472 68.868 -0.056 0.000 0.871 32 T HN 0.478 nan 8.240 nan 0.000 0.479 33 Q N 1.113 120.763 119.800 -0.250 0.000 2.204 33 Q HA 0.639 4.979 4.340 0.000 0.000 0.209 33 Q C 0.434 176.199 176.000 -0.392 0.000 0.861 33 Q CA 0.013 55.664 55.803 -0.254 0.000 0.971 33 Q CB 0.009 28.632 28.738 -0.191 0.000 1.095 33 Q HN 0.502 nan 8.270 nan 0.000 0.486 34 A N 1.334 123.849 122.820 -0.508 0.000 3.307 34 A HA 0.391 4.711 4.320 0.000 0.000 0.289 34 A C -2.195 175.154 177.584 -0.392 0.000 1.138 34 A CA -0.891 50.797 52.037 -0.581 0.000 0.860 34 A CB 0.773 19.041 19.000 -1.219 0.000 1.318 34 A HN 0.131 nan 8.150 nan 0.000 0.551 35 P HA -0.142 nan 4.420 nan 0.000 0.216 35 P C -0.190 177.072 177.300 -0.063 0.000 1.150 35 P CA 1.394 64.427 63.100 -0.110 0.000 0.843 35 P CB 0.043 31.692 31.700 -0.085 0.000 0.787 36 D N -0.188 120.145 120.400 -0.111 0.000 2.460 36 D HA 0.558 5.198 4.640 0.000 0.000 0.232 36 D C 0.346 176.684 176.300 0.064 0.000 1.079 36 D CA -0.271 53.647 54.000 -0.136 0.000 0.864 36 D CB 1.071 41.650 40.800 -0.368 0.000 1.048 36 D HN 0.078 nan 8.370 nan 0.000 0.523 37 G N 0.189 109.177 108.800 0.312 0.000 2.687 37 G HA2 0.649 4.609 3.960 0.000 0.000 0.291 37 G HA3 0.649 4.609 3.960 0.000 0.000 0.291 37 G C -1.554 173.666 174.900 0.533 0.000 1.420 37 G CA -0.586 44.784 45.100 0.449 0.000 0.796 37 G HN 0.311 nan 8.290 nan 0.000 0.485 38 V N -0.480 119.657 119.914 0.371 0.000 2.808 38 V HA 0.578 4.698 4.120 0.000 0.000 0.308 38 V C -0.735 175.348 176.094 -0.018 0.000 1.099 38 V CA -0.643 61.728 62.300 0.119 0.000 0.920 38 V CB 2.011 33.713 31.823 -0.202 0.000 1.014 38 V HN 0.668 nan 8.190 nan 0.000 0.425 39 V N 5.401 125.288 119.914 -0.045 0.000 2.409 39 V HA 0.473 4.593 4.120 0.000 0.000 0.291 39 V C -0.685 175.278 176.094 -0.220 0.000 1.020 39 V CA -0.649 61.532 62.300 -0.199 0.000 0.848 39 V CB 1.550 33.277 31.823 -0.160 0.000 0.990 39 V HN 0.552 nan 8.190 nan 0.000 0.430 40 L N 6.364 127.430 121.223 -0.261 0.000 2.265 40 L HA 0.485 4.825 4.340 0.000 0.000 0.288 40 L C -0.121 176.628 176.870 -0.201 0.000 1.058 40 L CA 0.028 54.732 54.840 -0.227 0.000 0.809 40 L CB 0.879 42.813 42.059 -0.208 0.000 1.179 40 L HN 0.452 nan 8.230 nan 0.000 0.429 41 L N 2.830 123.862 121.223 -0.318 0.000 2.282 41 L HA 0.561 4.901 4.340 0.000 0.000 0.288 41 L C 0.322 176.849 176.870 -0.571 0.000 1.033 41 L CA -0.125 54.399 54.840 -0.527 0.000 0.807 41 L CB 1.414 42.924 42.059 -0.916 0.000 1.209 41 L HN 0.586 nan 8.230 nan 0.000 0.423 42 S N 0.906 116.433 115.700 -0.288 0.000 2.648 42 S HA 0.679 5.149 4.470 0.000 0.000 0.305 42 S C -0.488 174.163 174.600 0.086 0.000 1.094 42 S CA -0.561 57.617 58.200 -0.036 0.000 0.983 42 S CB 2.267 65.654 63.200 0.312 0.000 1.101 42 S HN 0.592 nan 8.310 nan 0.000 0.514 43 S N 0.520 116.329 115.700 0.182 0.000 2.715 43 S HA 0.392 4.862 4.470 0.000 0.000 0.307 43 S C -1.060 173.582 174.600 0.069 0.000 1.119 43 S CA -0.750 57.557 58.200 0.178 0.000 0.937 43 S CB 1.020 64.361 63.200 0.236 0.000 1.150 43 S HN 0.743 nan 8.310 nan 0.000 0.521 44 D N 1.583 121.992 120.400 0.014 0.000 2.401 44 D HA 0.156 4.796 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 -1.454 52.555 54.000 0.015 0.000 0.885 44 D CB 1.191 41.984 40.800 -0.012 0.000 1.147 44 D HN 0.044 nan 8.370 nan 0.000 0.478 45 P HA -0.122 nan 4.420 nan 0.000 0.221 45 P C 0.893 178.250 177.300 0.096 0.000 1.145 45 P CA 1.212 64.399 63.100 0.146 0.000 0.795 45 P CB 0.415 32.224 31.700 0.182 0.000 0.775 46 K N -0.619 119.830 120.400 0.081 0.000 2.001 46 K HA -0.135 4.185 4.320 0.000 0.000 0.208 46 K C 2.309 178.936 176.600 0.045 0.000 1.048 46 K CA 1.203 57.523 56.287 0.056 0.000 0.932 46 K CB -0.345 32.182 32.500 0.045 0.000 0.715 46 K HN -0.128 nan 8.250 nan 0.000 0.437 47 R N 0.903 121.428 120.500 0.042 0.000 2.083 47 R HA -0.085 4.255 4.340 0.000 0.000 0.237 47 R C 0.500 176.824 176.300 0.041 0.000 1.137 47 R CA 1.781 57.901 56.100 0.034 0.000 0.951 47 R CB -0.324 29.993 30.300 0.029 0.000 0.851 47 R HN 0.177 nan 8.270 nan 0.000 0.434 48 T N 0.265 114.853 114.554 0.056 0.000 3.038 48 T HA 0.336 4.686 4.350 0.000 0.000 0.344 48 T C -2.414 172.327 174.700 0.067 0.000 1.054 48 T CA -2.044 60.090 62.100 0.058 0.000 1.092 48 T CB 1.577 70.484 68.868 0.066 0.000 1.031 48 T HN 0.090 nan 8.240 nan 0.000 0.482 49 P HA 0.026 nan 4.420 nan 0.000 0.242 49 P C 0.689 178.025 177.300 0.059 0.000 1.198 49 P CA 0.419 63.555 63.100 0.059 0.000 0.756 49 P CB 0.366 32.093 31.700 0.046 0.000 0.911 50 E N -0.199 120.037 120.200 0.060 0.000 2.250 50 E HA -0.014 4.336 4.350 0.000 0.000 0.192 50 E C 1.994 178.635 176.600 0.068 0.000 0.986 50 E CA 0.518 56.952 56.400 0.056 0.000 0.849 50 E CB -0.645 29.082 29.700 0.045 0.000 0.797 50 E HN 0.188 nan 8.360 nan 0.000 0.482 51 V N 1.541 121.508 119.914 0.088 0.000 2.828 51 V HA -0.179 3.941 4.120 0.000 0.000 0.260 51 V C 2.046 178.202 176.094 0.103 0.000 1.101 51 V CA 1.562 63.926 62.300 0.106 0.000 1.123 51 V CB -0.612 31.302 31.823 0.151 0.000 0.704 51 V HN 0.152 nan 8.190 nan 0.000 0.493 52 S N -0.198 115.555 115.700 0.088 0.000 2.446 52 S HA -0.095 4.375 4.470 0.000 0.000 0.225 52 S C 1.602 176.239 174.600 0.062 0.000 1.016 52 S CA 0.874 59.116 58.200 0.071 0.000 0.943 52 S CB -0.159 63.076 63.200 0.058 0.000 0.786 52 S HN 0.617 nan 8.310 nan 0.000 0.508 53 D N 1.488 121.926 120.400 0.063 0.000 2.183 53 D HA 0.019 4.659 4.640 0.000 0.000 0.205 53 D C 1.744 178.089 176.300 0.075 0.000 0.962 53 D CA 0.476 54.515 54.000 0.066 0.000 0.849 53 D CB -0.599 40.238 40.800 0.062 0.000 0.978 53 D HN 0.197 nan 8.370 nan 0.000 0.488 54 N N 0.917 119.657 118.700 0.067 0.000 2.049 54 N HA -0.149 4.591 4.740 0.000 0.000 0.198 54 N C -1.153 174.400 175.510 0.072 0.000 1.030 54 N CA 1.806 54.889 53.050 0.055 0.000 0.870 54 N CB -0.756 37.754 38.487 0.037 0.000 1.045 54 N HN 0.070 nan 8.380 nan 0.000 0.434 55 P HA -0.130 nan 4.420 nan 0.000 0.214 55 P C 0.360 177.811 177.300 0.251 0.000 1.169 55 P CA 1.043 64.273 63.100 0.216 0.000 0.908 55 P CB -0.140 31.691 31.700 0.218 0.000 0.791 59 G N 1.686 110.592 108.800 0.176 0.000 2.446 59 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 59 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 59 G C 1.263 176.323 174.900 0.267 0.000 1.168 59 G CA 1.242 46.521 45.100 0.298 0.000 0.771 59 G HN 0.299 nan 8.290 nan 0.000 0.551 60 E N 0.246 120.619 120.200 0.288 0.000 2.028 60 E HA -0.074 4.276 4.350 0.000 0.000 0.191 60 E C 2.513 179.154 176.600 0.068 0.000 0.988 60 E CA 0.600 57.224 56.400 0.373 0.000 0.799 60 E CB -0.819 29.154 29.700 0.456 0.000 0.755 60 E HN 0.351 nan 8.360 nan 0.000 0.447 61 L N 1.354 122.655 121.223 0.130 0.000 2.089 61 L HA -0.208 4.132 4.340 0.000 0.000 0.213 61 L C 2.235 179.067 176.870 -0.063 0.000 1.079 61 L CA 1.439 56.271 54.840 -0.014 0.000 0.758 61 L CB -0.525 41.413 42.059 -0.202 0.000 0.891 61 L HN 0.080 nan 8.230 nan 0.000 0.433 62 L N -0.595 120.537 121.223 -0.153 0.000 2.017 62 L HA -0.247 4.093 4.340 0.000 0.000 0.208 62 L C 2.560 179.505 176.870 0.126 0.000 1.073 62 L CA 1.658 56.356 54.840 -0.236 0.000 0.745 62 L CB -1.129 40.761 42.059 -0.282 0.000 0.894 62 L HN 0.592 nan 8.230 nan 0.000 0.432 63 H N -1.140 118.067 119.070 0.229 0.000 2.567 63 H HA -0.040 4.516 4.556 0.000 0.000 0.276 63 H C 1.107 176.592 175.328 0.261 0.000 1.016 63 H CA 0.412 56.617 56.048 0.263 0.000 1.186 63 H CB -0.090 29.784 29.762 0.187 0.000 1.351 63 H HN 0.409 nan 8.280 nan 0.000 0.605 64 E N 0.521 120.718 120.200 -0.006 0.000 2.481 64 E HA 0.033 4.383 4.350 0.000 0.000 0.195 64 E C -0.510 175.970 176.600 -0.199 0.000 1.047 64 E CA 0.082 56.443 56.400 -0.064 0.000 0.867 64 E CB 0.112 29.777 29.700 -0.058 0.000 0.858 64 E HN 0.446 nan 8.360 nan 0.000 0.513 65 F N -0.311 119.814 119.950 0.292 0.000 2.646 65 F HA 0.301 4.828 4.527 -0.000 0.000 0.336 65 F C -1.892 174.221 175.800 0.521 0.000 1.437 65 F CA -2.141 56.135 58.000 0.460 0.000 1.142 65 F CB 1.493 40.876 39.000 0.638 0.000 1.530 65 F HN -0.141 nan 8.300 nan 0.000 0.591 66 P HA -0.155 nan 4.420 nan 0.000 0.221 66 P C 1.021 178.412 177.300 0.152 0.000 1.145 66 P CA 1.371 64.641 63.100 0.283 0.000 0.795 66 P CB 0.206 32.013 31.700 0.179 0.000 0.775 67 D N -2.075 118.384 120.400 0.099 0.000 2.354 67 D HA -0.155 4.485 4.640 0.000 0.000 0.216 67 D C 0.231 176.239 176.300 -0.487 0.000 0.970 67 D CA 1.210 55.085 54.000 -0.207 0.000 0.905 67 D CB -0.257 40.348 40.800 -0.326 0.000 0.903 67 D HN 0.300 nan 8.370 nan 0.000 0.508 68 Y N -0.576 119.606 120.300 -0.196 0.000 2.549 68 Y HA 0.256 4.806 4.550 0.000 0.000 0.339 68 Y C 1.006 176.626 175.900 -0.467 0.000 1.053 68 Y CA -1.047 56.733 58.100 -0.533 0.000 1.105 68 Y CB 1.634 39.336 38.460 -1.263 0.000 1.258 68 Y HN -0.398 nan 8.280 nan 0.000 0.478 69 T N 2.779 117.181 114.554 -0.253 0.000 3.389 69 T HA 0.190 4.540 4.350 0.000 0.000 0.238 69 T C -0.698 173.979 174.700 -0.039 0.000 1.178 69 T CA -0.486 61.553 62.100 -0.102 0.000 1.117 69 T CB -1.099 67.719 68.868 -0.082 0.000 1.177 69 T HN 0.454 nan 8.240 nan 0.000 0.653 70 W N 2.132 123.503 121.300 0.118 0.000 2.391 70 W HA 0.169 4.829 4.660 0.000 0.000 0.339 70 W C 0.848 177.405 176.519 0.063 0.000 1.252 70 W CA -0.545 56.844 57.345 0.074 0.000 1.304 70 W CB 0.342 29.847 29.460 0.075 0.000 1.179 70 W HN 0.334 nan 8.180 nan 0.000 0.567 71 Q N 1.737 121.760 119.800 0.372 0.000 2.305 71 Q HA 0.455 4.795 4.340 0.000 0.000 0.271 71 Q C -1.308 174.893 176.000 0.336 0.000 1.046 71 Q CA -0.734 55.242 55.803 0.289 0.000 0.798 71 Q CB 2.491 31.323 28.738 0.156 0.000 1.286 71 Q HN 0.265 nan 8.270 nan 0.000 0.435 72 V N 1.681 121.681 119.914 0.143 0.000 2.483 72 V HA 0.832 4.952 4.120 0.000 0.000 0.295 72 V C -0.410 175.542 176.094 -0.237 0.000 1.035 72 V CA -0.526 61.629 62.300 -0.242 0.000 0.896 72 V CB 1.368 32.528 31.823 -1.105 0.000 0.986 72 V HN 0.824 nan 8.190 nan 0.000 0.447 73 A N 5.852 128.386 122.820 -0.478 0.000 2.374 73 A HA 0.980 5.300 4.320 0.000 0.000 0.317 73 A C -0.756 176.547 177.584 -0.467 0.000 1.094 73 A CA -0.668 50.940 52.037 -0.716 0.000 0.765 73 A CB 1.446 19.500 19.000 -1.577 0.000 1.268 73 A HN 0.995 nan 8.150 nan 0.000 0.438 74 I N -1.124 119.249 120.570 -0.328 0.000 2.647 74 I HA 0.866 5.036 4.170 0.000 0.000 0.295 74 I C -0.191 175.962 176.117 0.061 0.000 1.078 74 I CA -0.973 60.235 61.300 -0.153 0.000 1.048 74 I CB 2.213 40.089 38.000 -0.206 0.000 1.239 74 I HN 0.667 nan 8.210 nan 0.000 0.421 75 A N 3.744 126.674 122.820 0.184 0.000 2.350 75 A HA 0.675 4.995 4.320 0.000 0.000 0.324 75 A C -0.623 177.222 177.584 0.434 0.000 1.118 75 A CA -0.584 51.609 52.037 0.260 0.000 0.783 75 A CB 1.050 20.087 19.000 0.061 0.000 1.236 75 A HN 0.895 nan 8.150 nan 0.000 0.457 76 D N 1.268 121.803 120.400 0.225 0.000 2.380 76 D HA 0.160 4.800 4.640 0.000 0.000 0.254 76 D C 1.151 177.385 176.300 -0.110 0.000 1.288 76 D CA -0.399 53.592 54.000 -0.015 0.000 1.008 76 D CB 0.079 40.627 40.800 -0.421 0.000 1.099 76 D HN 0.303 nan 8.370 nan 0.000 0.537 77 L N -0.887 120.089 121.223 -0.412 0.000 2.042 77 L HA -0.194 4.146 4.340 0.000 0.000 0.210 77 L C 2.308 179.098 176.870 -0.132 0.000 1.076 77 L CA 1.704 56.338 54.840 -0.344 0.000 0.749 77 L CB -0.624 41.141 42.059 -0.490 0.000 0.893 77 L HN 0.372 nan 8.230 nan 0.000 0.432 78 E N -0.432 119.692 120.200 -0.126 0.000 2.046 78 E HA -0.176 4.174 4.350 0.000 0.000 0.190 78 E C 2.290 178.882 176.600 -0.014 0.000 0.982 78 E CA 0.768 57.132 56.400 -0.061 0.000 0.800 78 E CB -0.203 29.456 29.700 -0.067 0.000 0.756 78 E HN 0.305 nan 8.360 nan 0.000 0.449 79 Q N 0.162 119.953 119.800 -0.016 0.000 2.167 79 Q HA 0.019 4.359 4.340 0.000 0.000 0.202 79 Q C 2.254 178.282 176.000 0.046 0.000 0.970 79 Q CA 0.951 56.764 55.803 0.018 0.000 0.855 79 Q CB -0.326 28.424 28.738 0.020 0.000 0.911 79 Q HN 0.157 nan 8.270 nan 0.000 0.438 80 S N 1.157 116.888 115.700 0.052 0.000 2.382 80 S HA -0.145 4.325 4.470 0.000 0.000 0.228 80 S C 1.742 176.487 174.600 0.242 0.000 1.027 80 S CA 1.129 59.376 58.200 0.077 0.000 0.991 80 S CB -0.049 63.167 63.200 0.027 0.000 0.823 80 S HN 0.454 nan 8.310 nan 0.000 0.469 81 E N 1.212 121.536 120.200 0.208 0.000 2.106 81 E HA -0.039 4.311 4.350 0.000 0.000 0.192 81 E C 2.364 179.023 176.600 0.098 0.000 0.984 81 E CA 0.868 57.363 56.400 0.158 0.000 0.806 81 E CB -0.228 29.511 29.700 0.065 0.000 0.750 81 E HN 0.499 nan 8.360 nan 0.000 0.458 82 A N 1.619 124.485 122.820 0.077 0.000 1.845 82 A HA -0.177 4.143 4.320 0.000 0.000 0.215 82 A C 2.222 179.856 177.584 0.083 0.000 1.195 82 A CA 1.143 53.216 52.037 0.059 0.000 0.616 82 A CB -0.716 18.311 19.000 0.044 0.000 0.832 82 A HN 0.116 nan 8.150 nan 0.000 0.443 83 I N -0.171 120.465 120.570 0.111 0.000 2.208 83 I HA -0.249 3.921 4.170 0.000 0.000 0.245 83 I C 2.697 178.957 176.117 0.238 0.000 1.097 83 I CA 1.181 62.592 61.300 0.185 0.000 1.363 83 I CB -0.726 37.346 38.000 0.121 0.000 1.051 83 I HN 0.436 nan 8.210 nan 0.000 0.413 84 G N 0.608 109.513 108.800 0.175 0.000 2.459 84 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 84 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 84 G C 1.244 176.081 174.900 -0.105 0.000 1.183 84 G CA 1.086 46.265 45.100 0.132 0.000 0.776 84 G HN 0.284 nan 8.290 nan 0.000 0.552 85 D N -0.038 120.291 120.400 -0.120 0.000 2.158 85 D HA -0.120 4.520 4.640 0.000 0.000 0.197 85 D C 2.358 178.619 176.300 -0.066 0.000 0.995 85 D CA 0.850 54.772 54.000 -0.131 0.000 0.846 85 D CB -0.252 40.561 40.800 0.021 0.000 0.941 85 D HN 0.388 nan 8.370 nan 0.000 0.456 86 R N -0.641 119.837 120.500 -0.036 0.000 2.189 86 R HA -0.061 4.279 4.340 0.000 0.000 0.223 86 R C 1.123 177.213 176.300 -0.350 0.000 1.092 86 R CA 0.825 56.825 56.100 -0.165 0.000 0.989 86 R CB -0.108 30.082 30.300 -0.184 0.000 0.876 86 R HN 0.152 nan 8.270 nan 0.000 0.457 87 F N -0.990 118.880 119.950 -0.133 0.000 2.682 87 F HA 0.351 4.878 4.527 -0.000 0.000 0.308 87 F C 1.309 177.046 175.800 -0.104 0.000 1.093 87 F CA 0.414 58.313 58.000 -0.167 0.000 1.244 87 F CB 1.448 40.289 39.000 -0.265 0.000 1.052 87 F HN 0.220 nan 8.300 nan 0.000 0.573 88 G N 0.994 109.773 108.800 -0.036 0.000 2.148 88 G HA2 -0.198 3.762 3.960 0.000 0.000 0.254 88 G HA3 -0.198 3.762 3.960 0.000 0.000 0.254 88 G C 0.289 175.063 174.900 -0.210 0.000 0.981 88 G CA 0.015 45.094 45.100 -0.035 0.000 0.670 88 G HN 0.612 nan 8.290 nan 0.000 0.528 89 A N -0.132 122.518 122.820 -0.283 0.000 2.437 89 A HA 0.719 5.039 4.320 0.000 0.000 0.303 89 A C 0.252 177.620 177.584 -0.359 0.000 1.324 89 A CA -0.097 51.880 52.037 -0.099 0.000 0.983 89 A CB -0.159 18.923 19.000 0.136 0.000 1.142 89 A HN 0.625 nan 8.150 nan 0.000 0.541 90 F N 1.410 121.389 119.950 0.049 0.000 2.772 90 F HA 0.333 4.860 4.527 0.000 0.000 0.302 90 F C 0.882 176.613 175.800 -0.115 0.000 1.136 90 F CA -0.105 57.823 58.000 -0.120 0.000 1.322 90 F CB 0.523 39.474 39.000 -0.081 0.000 0.967 90 F HN 0.554 nan 8.300 nan 0.000 0.513 91 R N 0.997 121.579 120.500 0.136 0.000 2.576 91 R HA 0.367 4.707 4.340 0.000 0.000 0.283 91 R C -1.637 174.898 176.300 0.390 0.000 1.493 91 R CA -0.170 56.036 56.100 0.176 0.000 1.170 91 R CB -0.003 30.392 30.300 0.157 0.000 1.189 91 R HN 0.095 nan 8.270 nan 0.000 0.542 92 F N 3.624 123.596 119.950 0.036 0.000 2.399 92 F HA 0.539 5.066 4.527 0.000 0.000 0.328 92 F C -1.316 174.501 175.800 0.028 0.000 1.084 92 F CA -2.718 55.297 58.000 0.025 0.000 1.053 92 F CB 1.546 40.559 39.000 0.022 0.000 1.209 92 F HN 0.312 nan 8.300 nan 0.000 0.502 93 P HA 0.248 nan 4.420 nan 0.000 0.271 93 P C -1.296 176.005 177.300 0.002 0.000 1.218 93 P CA -0.165 62.961 63.100 0.042 0.000 0.780 93 P CB 0.899 32.614 31.700 0.025 0.000 0.901 94 A N 1.477 124.181 122.820 -0.192 0.000 2.469 94 A HA 0.796 5.116 4.320 0.000 0.000 0.299 94 A C -0.937 176.531 177.584 -0.193 0.000 1.098 94 A CA -0.413 51.548 52.037 -0.126 0.000 0.737 94 A CB 1.363 20.333 19.000 -0.050 0.000 1.312 94 A HN 0.407 nan 8.150 nan 0.000 0.414 95 T N 2.025 116.493 114.554 -0.143 0.000 2.965 95 T HA 0.442 4.792 4.350 0.000 0.000 0.306 95 T C -0.668 173.950 174.700 -0.138 0.000 0.991 95 T CA -0.221 61.777 62.100 -0.170 0.000 1.001 95 T CB 0.407 69.160 68.868 -0.193 0.000 0.984 95 T HN 0.484 nan 8.240 nan 0.000 0.446 96 L N 3.248 124.404 121.223 -0.112 0.000 2.331 96 L HA 0.565 4.905 4.340 0.000 0.000 0.278 96 L C -0.128 176.737 176.870 -0.009 0.000 1.106 96 L CA -0.822 53.983 54.840 -0.058 0.000 0.824 96 L CB 0.882 42.884 42.059 -0.096 0.000 1.142 96 L HN 0.304 nan 8.230 nan 0.000 0.443 97 V N 3.712 123.532 119.914 -0.158 0.000 2.459 97 V HA 0.448 4.568 4.120 0.000 0.000 0.295 97 V C -0.512 175.436 176.094 -0.244 0.000 1.029 97 V CA -0.409 61.819 62.300 -0.121 0.000 0.874 97 V CB 1.495 33.182 31.823 -0.227 0.000 0.985 97 V HN 0.364 nan 8.190 nan 0.000 0.438 98 F N 1.688 121.719 119.950 0.134 0.000 2.529 98 F HA 0.666 5.193 4.527 0.000 0.000 0.320 98 F C 0.394 176.231 175.800 0.061 0.000 1.118 98 F CA -0.489 57.586 58.000 0.124 0.000 0.915 98 F CB 2.392 41.478 39.000 0.144 0.000 1.161 98 F HN 0.311 nan 8.300 nan 0.000 0.445 99 T N 1.430 116.064 114.554 0.133 0.000 2.848 99 T HA 0.516 4.866 4.350 0.000 0.000 0.285 99 T C 0.344 175.085 174.700 0.067 0.000 0.995 99 T CA -0.444 61.672 62.100 0.026 0.000 0.970 99 T CB 1.540 70.395 68.868 -0.021 0.000 0.976 99 T HN 1.021 nan 8.240 nan 0.000 0.441 100 G N 1.928 110.751 108.800 0.038 0.000 2.356 100 G HA2 -0.020 3.940 3.960 0.000 0.000 0.296 100 G HA3 -0.020 3.940 3.960 0.000 0.000 0.296 100 G C 1.186 176.116 174.900 0.050 0.000 1.022 100 G CA 0.613 45.729 45.100 0.026 0.000 0.961 100 G HN 1.897 nan 8.290 nan 0.000 0.510 101 G N -1.605 107.238 108.800 0.072 0.000 2.175 101 G HA2 -0.329 3.631 3.960 0.000 0.000 0.265 101 G HA3 -0.329 3.631 3.960 0.000 0.000 0.265 101 G C 0.133 175.157 174.900 0.207 0.000 0.979 101 G CA 0.731 45.895 45.100 0.106 0.000 0.663 101 G HN 1.157 nan 8.290 nan 0.000 0.533 102 N N -0.790 118.037 118.700 0.213 0.000 2.362 102 N HA 0.470 5.210 4.740 0.000 0.000 0.298 102 N C -0.636 174.992 175.510 0.196 0.000 1.048 102 N CA -0.817 52.357 53.050 0.207 0.000 0.858 102 N CB 1.352 39.899 38.487 0.099 0.000 1.218 102 N HN 0.274 nan 8.380 nan 0.000 0.488 103 Y N 2.696 123.004 120.300 0.012 0.000 2.537 103 Y HA 0.072 4.622 4.550 -0.000 0.000 0.339 103 Y C 0.941 176.688 175.900 -0.256 0.000 1.066 103 Y CA -0.152 57.713 58.100 -0.392 0.000 1.357 103 Y CB 0.402 38.737 38.460 -0.208 0.000 1.175 103 Y HN 0.497 nan 8.280 nan 0.000 0.525 104 R N 4.170 124.229 120.500 -0.736 0.000 2.237 104 R HA 0.352 4.692 4.340 0.000 0.000 0.195 104 R C 0.582 176.395 176.300 -0.813 0.000 0.956 104 R CA 0.647 56.390 56.100 -0.596 0.000 1.029 104 R CB 0.352 30.443 30.300 -0.349 0.000 0.972 104 R HN 0.960 nan 8.270 nan 0.000 0.493 105 G N -0.455 107.575 108.800 -1.284 0.000 2.352 105 G HA2 0.105 4.065 3.960 0.000 0.000 0.283 105 G HA3 0.105 4.065 3.960 0.000 0.000 0.283 105 G C -1.900 172.755 174.900 -0.408 0.000 1.308 105 G CA -0.211 44.375 45.100 -0.857 0.000 0.892 105 G HN 0.041 nan 8.290 nan 0.000 0.504 106 V N 0.193 120.018 119.914 -0.149 0.000 2.638 106 V HA 0.743 4.863 4.120 0.000 0.000 0.306 106 V C -0.744 175.302 176.094 -0.079 0.000 1.052 106 V CA -0.888 61.378 62.300 -0.056 0.000 0.885 106 V CB 1.458 33.318 31.823 0.060 0.000 0.999 106 V HN 0.803 nan 8.190 nan 0.000 0.424 107 L N 8.218 129.378 121.223 -0.105 0.000 2.261 107 L HA 0.564 4.904 4.340 0.000 0.000 0.289 107 L C 0.082 176.944 176.870 -0.014 0.000 1.059 107 L CA -0.252 54.530 54.840 -0.097 0.000 0.816 107 L CB 0.690 42.654 42.059 -0.159 0.000 1.191 107 L HN 0.811 nan 8.230 nan 0.000 0.431 108 N N 2.642 121.379 118.700 0.061 0.000 2.328 108 N HA 0.761 5.501 4.740 0.000 0.000 0.299 108 N C 0.020 175.637 175.510 0.178 0.000 1.179 108 N CA -0.023 53.093 53.050 0.109 0.000 0.793 108 N CB 2.391 40.950 38.487 0.120 0.000 1.366 108 N HN 0.633 nan 8.380 nan 0.000 0.493 109 G N -0.135 108.725 108.800 0.100 0.000 2.698 109 G HA2 -0.110 3.850 3.960 0.000 0.000 0.225 109 G HA3 -0.110 3.850 3.960 0.000 0.000 0.225 109 G C -1.230 173.612 174.900 -0.097 0.000 1.345 109 G CA -0.267 44.818 45.100 -0.025 0.000 0.871 109 G HN 0.927 nan 8.290 nan 0.000 0.540 110 I N 0.874 121.232 120.570 -0.354 0.000 2.447 110 I HA 0.728 4.898 4.170 0.000 0.000 0.287 110 I C -0.595 175.248 176.117 -0.455 0.000 1.023 110 I CA -1.004 60.157 61.300 -0.232 0.000 1.083 110 I CB 1.280 39.225 38.000 -0.092 0.000 1.245 110 I HN 0.777 nan 8.210 nan 0.000 0.434 111 H N 5.320 124.379 119.070 -0.018 0.000 2.865 111 H HA 0.623 5.179 4.556 0.000 0.000 0.372 111 H C -2.545 172.780 175.328 -0.005 0.000 1.173 111 H CA -2.129 53.909 56.048 -0.016 0.000 1.147 111 H CB 0.475 30.213 29.762 -0.040 0.000 1.805 111 H HN 0.363 nan 8.280 nan 0.000 0.553 112 P HA -0.116 nan 4.420 nan 0.000 0.269 112 P C 0.357 177.740 177.300 0.138 0.000 1.211 112 P CA -0.050 63.133 63.100 0.139 0.000 0.781 112 P CB 0.771 32.545 31.700 0.124 0.000 0.877 113 W N 2.547 123.876 121.300 0.047 0.000 2.321 113 W HA -0.261 4.399 4.660 -0.000 0.000 0.306 113 W C 2.221 178.755 176.519 0.025 0.000 1.217 113 W CA 2.459 59.824 57.345 0.035 0.000 1.257 113 W CB -0.618 28.860 29.460 0.029 0.000 1.145 113 W HN 0.439 nan 8.180 nan 0.000 0.509 114 A N -0.547 122.470 122.820 0.328 0.000 1.972 114 A HA -0.211 4.109 4.320 0.000 0.000 0.219 114 A C 1.886 179.479 177.584 0.014 0.000 1.169 114 A CA 1.727 53.893 52.037 0.215 0.000 0.635 114 A CB -0.693 18.423 19.000 0.194 0.000 0.810 114 A HN 0.330 nan 8.150 nan 0.000 0.446 115 E N -0.659 119.537 120.200 -0.006 0.000 2.427 115 E HA 0.017 4.367 4.350 0.000 0.000 0.196 115 E C 1.699 178.180 176.600 -0.199 0.000 1.028 115 E CA 0.152 56.519 56.400 -0.055 0.000 0.864 115 E CB 0.010 29.733 29.700 0.037 0.000 0.813 115 E HN 0.678 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 0.036 4.376 4.340 0.000 0.000 0.200 116 L C 2.489 179.112 176.870 -0.412 0.000 1.075 116 L CA 0.372 54.964 54.840 -0.413 0.000 0.768 116 L CB -0.148 41.587 42.059 -0.541 0.000 0.933 116 L HN 0.091 nan 8.230 nan 0.000 0.451 117 I N 1.142 121.393 120.570 -0.531 0.000 2.194 117 I HA -0.394 3.776 4.170 0.000 0.000 0.246 117 I C 2.276 178.363 176.117 -0.050 0.000 1.093 117 I CA 2.114 63.236 61.300 -0.296 0.000 1.355 117 I CB -0.276 37.530 38.000 -0.324 0.000 1.046 117 I HN 0.550 nan 8.210 nan 0.000 0.413 118 N N 1.466 120.117 118.700 -0.083 0.000 2.244 118 N HA -0.131 4.609 4.740 0.000 0.000 0.183 118 N C 1.137 176.608 175.510 -0.065 0.000 1.016 118 N CA 0.791 53.822 53.050 -0.031 0.000 0.866 118 N CB -0.879 37.588 38.487 -0.033 0.000 0.980 118 N HN 0.378 nan 8.380 nan 0.000 0.430 122 G N 0.751 109.533 108.800 -0.031 0.000 2.679 122 G HA2 0.009 3.969 3.960 0.000 0.000 0.212 122 G HA3 0.009 3.969 3.960 0.000 0.000 0.212 122 G C 0.956 175.802 174.900 -0.090 0.000 1.137 122 G CA 0.511 45.580 45.100 -0.052 0.000 0.787 122 G HN 0.164 nan 8.290 nan 0.000 0.534 123 L N -0.055 121.089 121.223 -0.131 0.000 2.445 123 L HA 0.111 4.451 4.340 0.000 0.000 0.207 123 L C 2.284 179.061 176.870 -0.155 0.000 1.053 123 L CA 0.286 55.019 54.840 -0.179 0.000 0.841 123 L CB 0.233 42.142 42.059 -0.250 0.000 1.074 123 L HN 0.129 nan 8.230 nan 0.000 0.479 124 V N -2.862 116.964 119.914 -0.147 0.000 3.499 124 V HA 0.203 4.323 4.120 0.000 0.000 0.308 124 V C 0.105 176.239 176.094 0.067 0.000 1.319 124 V CA 0.191 62.436 62.300 -0.092 0.000 1.194 124 V CB -0.407 31.261 31.823 -0.259 0.000 1.072 124 V HN 0.286 nan 8.190 nan 0.000 0.426 125 E N 0.000 120.222 120.200 0.037 0.000 2.725 125 E HA 0.000 4.350 4.350 0.000 0.000 0.291 125 E CA 0.000 56.438 56.400 0.064 0.000 0.976 125 E CB 0.000 29.759 29.700 0.099 0.000 0.812 125 E HN 0.000 nan 8.360 nan 0.000 0.440