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 2pzz_1_C DATA FIRST_RESID 2 DATA SEQUENCE LEVIIKAKVK PTEDKYKVKK AILNIFPKAK LTFIEKDNEF GEWEGKTKSV DATA SEQUENCE EKLKELLRSQ SILDAARXVL EXXXXXXATK FYLNKQAAYV GAVNFDXXXX DATA SEQUENCE GGIFVKILAD ENEDIXKIIK DIAP 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.869 176.870 -0.001 0.000 1.165 2 L CA 0.000 54.845 54.840 0.009 0.000 0.813 2 L CB 0.000 42.071 42.059 0.020 0.000 0.961 3 E N 2.295 122.487 120.200 -0.013 0.000 2.260 3 E HA 0.642 4.991 4.350 -0.000 0.000 0.266 3 E C -1.828 174.736 176.600 -0.060 0.000 0.887 3 E CA -0.481 55.902 56.400 -0.029 0.000 0.777 3 E CB 2.320 32.006 29.700 -0.022 0.000 1.205 3 E HN 0.227 nan 8.360 nan 0.000 0.414 4 V N 5.964 125.819 119.914 -0.098 0.000 2.370 4 V HA 0.466 4.585 4.120 -0.000 0.000 0.283 4 V C 0.048 176.013 176.094 -0.215 0.000 1.023 4 V CA -0.617 61.567 62.300 -0.194 0.000 0.857 4 V CB 1.187 32.831 31.823 -0.299 0.000 0.985 4 V HN 0.695 nan 8.190 nan 0.000 0.443 5 I N 6.211 126.652 120.570 -0.216 0.000 2.312 5 I HA 0.480 4.650 4.170 -0.000 0.000 0.290 5 I C -0.446 175.555 176.117 -0.194 0.000 1.008 5 I CA -0.151 61.066 61.300 -0.138 0.000 1.226 5 I CB 1.194 39.176 38.000 -0.030 0.000 1.371 5 I HN 0.433 nan 8.210 nan 0.000 0.468 6 I N 6.847 127.334 120.570 -0.137 0.000 2.433 6 I HA 0.451 4.621 4.170 -0.000 0.000 0.292 6 I C -0.425 175.744 176.117 0.087 0.000 1.001 6 I CA -0.677 60.563 61.300 -0.100 0.000 1.119 6 I CB 1.592 39.492 38.000 -0.166 0.000 1.289 6 I HN 0.477 nan 8.210 nan 0.000 0.438 7 K N 4.931 125.444 120.400 0.188 0.000 2.513 7 K HA 0.837 5.157 4.320 -0.000 0.000 0.251 7 K C -1.409 175.334 176.600 0.237 0.000 0.939 7 K CA -0.633 55.778 56.287 0.205 0.000 0.793 7 K CB 2.728 35.316 32.500 0.146 0.000 1.241 7 K HN 0.697 nan 8.250 nan 0.000 0.431 8 A N 2.901 125.873 122.820 0.254 0.000 2.455 8 A HA 0.512 4.832 4.320 -0.000 0.000 0.300 8 A C -1.181 176.560 177.584 0.261 0.000 1.040 8 A CA -0.900 51.301 52.037 0.273 0.000 0.697 8 A CB 1.014 20.191 19.000 0.295 0.000 1.265 8 A HN 0.640 nan 8.150 nan 0.000 0.407 9 K N 0.533 121.061 120.400 0.214 0.000 2.118 9 K HA 0.628 4.947 4.320 -0.000 0.000 0.264 9 K C -0.953 175.770 176.600 0.205 0.000 1.000 9 K CA -0.559 55.837 56.287 0.182 0.000 0.929 9 K CB 1.781 34.380 32.500 0.165 0.000 1.021 9 K HN 0.338 nan 8.250 nan 0.000 0.463 10 V N 3.567 123.594 119.914 0.187 0.000 2.409 10 V HA 0.180 4.300 4.120 -0.000 0.000 0.290 10 V C -0.300 175.814 176.094 0.033 0.000 1.017 10 V CA -1.052 61.343 62.300 0.157 0.000 0.841 10 V CB 1.205 33.178 31.823 0.251 0.000 1.003 10 V HN 0.633 nan 8.190 nan 0.000 0.426 11 K N 4.843 125.200 120.400 -0.072 0.000 2.120 11 K HA 0.373 4.693 4.320 -0.000 0.000 0.245 11 K C -1.671 174.696 176.600 -0.390 0.000 1.024 11 K CA -2.015 54.055 56.287 -0.362 0.000 0.906 11 K CB 0.887 33.247 32.500 -0.234 0.000 1.051 11 K HN 0.158 nan 8.250 nan 0.000 0.491 12 P HA -0.166 nan 4.420 nan 0.000 0.216 12 P C 1.020 178.212 177.300 -0.181 0.000 1.153 12 P CA 1.847 64.740 63.100 -0.345 0.000 0.858 12 P CB 0.045 31.531 31.700 -0.357 0.000 0.789 13 T N -4.446 110.011 114.554 -0.161 0.000 3.148 13 T HA 0.058 4.408 4.350 -0.000 0.000 0.253 13 T C 0.591 175.245 174.700 -0.075 0.000 1.134 13 T CA 0.184 62.227 62.100 -0.095 0.000 1.051 13 T CB -0.520 68.302 68.868 -0.076 0.000 0.959 13 T HN 0.144 nan 8.240 nan 0.000 0.525 14 E N 1.505 121.657 120.200 -0.079 0.000 2.314 14 E HA 0.266 4.615 4.350 -0.000 0.000 0.262 14 E C -0.847 175.736 176.600 -0.028 0.000 1.093 14 E CA -0.755 55.616 56.400 -0.048 0.000 0.908 14 E CB 0.677 30.364 29.700 -0.022 0.000 1.091 14 E HN 0.179 nan 8.360 nan 0.000 0.425 15 D N 1.713 122.106 120.400 -0.013 0.000 2.412 15 D HA 0.010 4.650 4.640 -0.000 0.000 0.224 15 D C 0.836 177.164 176.300 0.047 0.000 1.093 15 D CA -0.219 53.794 54.000 0.022 0.000 0.850 15 D CB 0.828 41.649 40.800 0.035 0.000 1.046 15 D HN 0.470 nan 8.370 nan 0.000 0.507 16 K N 2.973 123.363 120.400 -0.017 0.000 2.160 16 K HA -0.243 4.077 4.320 -0.000 0.000 0.206 16 K C 0.917 177.542 176.600 0.042 0.000 1.047 16 K CA 1.300 57.557 56.287 -0.050 0.000 0.930 16 K CB -0.336 31.783 32.500 -0.635 0.000 0.720 16 K HN 0.375 nan 8.250 nan 0.000 0.450 17 Y N 1.506 121.889 120.300 0.138 0.000 2.457 17 Y HA 0.070 4.620 4.550 0.000 0.000 0.292 17 Y C 2.025 177.971 175.900 0.076 0.000 1.125 17 Y CA 0.763 58.923 58.100 0.102 0.000 1.254 17 Y CB 0.202 38.699 38.460 0.061 0.000 1.012 17 Y HN 0.036 nan 8.280 nan 0.000 0.555 18 K N -0.728 119.791 120.400 0.199 0.000 2.116 18 K HA -0.058 4.262 4.320 -0.000 0.000 0.203 18 K C 1.952 178.659 176.600 0.179 0.000 1.052 18 K CA 1.067 57.488 56.287 0.222 0.000 0.952 18 K CB -0.201 32.297 32.500 -0.003 0.000 0.729 18 K HN 0.083 nan 8.250 nan 0.000 0.446 19 V N 2.049 122.026 119.914 0.105 0.000 2.307 19 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 19 V C 2.348 178.400 176.094 -0.071 0.000 1.045 19 V CA 1.639 63.995 62.300 0.095 0.000 1.024 19 V CB -0.361 31.600 31.823 0.229 0.000 0.651 19 V HN 0.308 nan 8.190 nan 0.000 0.449 20 K N 0.448 120.672 120.400 -0.293 0.000 2.032 20 K HA -0.277 4.043 4.320 -0.000 0.000 0.209 20 K C 2.318 178.752 176.600 -0.277 0.000 1.048 20 K CA 2.073 57.953 56.287 -0.678 0.000 0.927 20 K CB -0.195 31.771 32.500 -0.890 0.000 0.712 20 K HN 0.399 nan 8.250 nan 0.000 0.441 21 K N 0.128 120.483 120.400 -0.075 0.000 2.057 21 K HA -0.151 4.168 4.320 -0.000 0.000 0.207 21 K C 1.951 178.540 176.600 -0.018 0.000 1.049 21 K CA 1.269 57.544 56.287 -0.021 0.000 0.931 21 K CB -0.193 32.337 32.500 0.051 0.000 0.714 21 K HN 0.221 nan 8.250 nan 0.000 0.440 22 A N 1.509 124.375 122.820 0.077 0.000 1.883 22 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 22 A C 2.094 179.689 177.584 0.019 0.000 1.186 22 A CA 1.705 53.795 52.037 0.088 0.000 0.624 22 A CB -0.614 18.485 19.000 0.166 0.000 0.822 22 A HN 0.364 nan 8.150 nan 0.000 0.444 23 I N -0.416 120.156 120.570 0.003 0.000 2.113 23 I HA -0.280 3.889 4.170 -0.000 0.000 0.238 23 I C 2.439 178.584 176.117 0.047 0.000 1.070 23 I CA 1.399 62.730 61.300 0.052 0.000 1.332 23 I CB -0.472 37.523 38.000 -0.009 0.000 1.044 23 I HN 0.291 nan 8.210 nan 0.000 0.402 24 L N 0.535 121.742 121.223 -0.026 0.000 2.079 24 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 24 L C 2.275 179.112 176.870 -0.055 0.000 1.081 24 L CA 1.181 56.007 54.840 -0.022 0.000 0.752 24 L CB -0.893 41.133 42.059 -0.056 0.000 0.896 24 L HN 0.344 nan 8.230 nan 0.000 0.433 25 N N 0.246 118.896 118.700 -0.083 0.000 2.184 25 N HA -0.190 4.550 4.740 -0.000 0.000 0.190 25 N C 1.702 177.114 175.510 -0.163 0.000 1.011 25 N CA 1.520 54.501 53.050 -0.116 0.000 0.867 25 N CB -0.111 38.300 38.487 -0.125 0.000 0.993 25 N HN 0.442 nan 8.380 nan 0.000 0.433 26 I N -2.181 118.251 120.570 -0.229 0.000 3.339 26 I HA 0.045 4.215 4.170 -0.000 0.000 0.285 26 I C -0.378 175.322 176.117 -0.695 0.000 1.201 26 I CA 0.334 61.341 61.300 -0.490 0.000 1.434 26 I CB 0.302 37.913 38.000 -0.649 0.000 1.152 26 I HN -0.146 nan 8.210 nan 0.000 0.443 27 F N 1.224 121.160 119.950 -0.023 0.000 2.531 27 F HA 0.369 4.896 4.527 -0.001 0.000 0.333 27 F C -1.989 173.793 175.800 -0.030 0.000 1.292 27 F CA -2.222 55.767 58.000 -0.019 0.000 1.184 27 F CB 0.159 39.148 39.000 -0.018 0.000 1.426 27 F HN -0.217 nan 8.300 nan 0.000 0.559 28 P HA -0.176 nan 4.420 nan 0.000 0.219 28 P C 1.480 178.808 177.300 0.047 0.000 1.146 28 P CA 1.243 64.362 63.100 0.031 0.000 0.808 28 P CB 0.369 32.069 31.700 0.001 0.000 0.779 29 K N -0.825 119.620 120.400 0.075 0.000 2.426 29 K HA 0.224 4.544 4.320 -0.000 0.000 0.193 29 K C 0.693 177.326 176.600 0.054 0.000 1.028 29 K CA -0.111 56.211 56.287 0.058 0.000 1.047 29 K CB -0.774 31.762 32.500 0.061 0.000 0.821 29 K HN 0.014 nan 8.250 nan 0.000 0.513 30 A N 1.109 123.971 122.820 0.070 0.000 2.540 30 A HA 0.084 4.404 4.320 -0.000 0.000 0.239 30 A C -0.280 177.322 177.584 0.030 0.000 1.061 30 A CA 0.164 52.224 52.037 0.038 0.000 0.758 30 A CB 0.086 19.110 19.000 0.039 0.000 0.991 30 A HN 0.001 nan 8.150 nan 0.000 0.502 31 K N 1.917 122.336 120.400 0.032 0.000 2.268 31 K HA 0.560 4.880 4.320 -0.000 0.000 0.276 31 K C -0.937 175.711 176.600 0.080 0.000 1.080 31 K CA 0.325 56.643 56.287 0.052 0.000 0.910 31 K CB 0.498 33.027 32.500 0.048 0.000 1.163 31 K HN 0.591 nan 8.250 nan 0.000 0.465 32 L N 2.488 123.777 121.223 0.110 0.000 2.334 32 L HA 0.602 4.941 4.340 -0.000 0.000 0.276 32 L C 0.093 177.207 176.870 0.406 0.000 1.014 32 L CA -0.805 54.166 54.840 0.217 0.000 0.815 32 L CB 2.057 44.151 42.059 0.058 0.000 1.268 32 L HN 0.638 nan 8.230 nan 0.000 0.428 33 T N -0.886 113.950 114.554 0.471 0.000 2.893 33 T HA 0.544 4.894 4.350 -0.000 0.000 0.293 33 T C -0.950 173.867 174.700 0.194 0.000 1.027 33 T CA -0.556 61.752 62.100 0.347 0.000 0.988 33 T CB 1.652 70.613 68.868 0.155 0.000 1.043 33 T HN 0.253 nan 8.240 nan 0.000 0.461 34 F N 4.567 124.294 119.950 -0.372 0.000 2.420 34 F HA 0.687 5.214 4.527 0.000 0.000 0.342 34 F C -0.305 175.242 175.800 -0.423 0.000 1.113 34 F CA -1.763 55.725 58.000 -0.853 0.000 1.059 34 F CB 0.843 38.991 39.000 -1.419 0.000 1.128 34 F HN 0.772 nan 8.300 nan 0.000 0.475 35 I N 3.293 123.207 120.570 -1.093 0.000 2.404 35 I HA 0.530 4.700 4.170 -0.000 0.000 0.293 35 I C -0.637 174.836 176.117 -1.073 0.000 0.992 35 I CA -0.668 60.171 61.300 -0.768 0.000 1.149 35 I CB 1.721 39.464 38.000 -0.429 0.000 1.315 35 I HN 0.630 nan 8.210 nan 0.000 0.446 36 E N 5.910 125.744 120.200 -0.609 0.000 2.319 36 E HA 0.449 4.799 4.350 -0.000 0.000 0.268 36 E C -0.912 175.557 176.600 -0.219 0.000 1.050 36 E CA -0.527 55.656 56.400 -0.361 0.000 0.878 36 E CB 1.172 30.815 29.700 -0.096 0.000 1.066 36 E HN 0.689 nan 8.360 nan 0.000 0.406 37 K N 1.518 121.854 120.400 -0.106 0.000 2.213 37 K HA 0.308 4.628 4.320 -0.000 0.000 0.254 37 K C -1.148 175.468 176.600 0.026 0.000 1.062 37 K CA -0.991 55.269 56.287 -0.046 0.000 0.884 37 K CB 0.822 33.307 32.500 -0.026 0.000 1.437 37 K HN 0.455 nan 8.250 nan 0.000 0.464 38 D N 1.597 122.011 120.400 0.024 0.000 2.344 38 D HA 0.071 4.711 4.640 -0.000 0.000 0.244 38 D C -0.032 176.362 176.300 0.156 0.000 1.134 38 D CA 0.247 54.275 54.000 0.048 0.000 0.930 38 D CB 0.399 41.196 40.800 -0.005 0.000 1.175 38 D HN 0.465 nan 8.370 nan 0.000 0.437 39 N N 1.701 120.486 118.700 0.141 0.000 2.727 39 N HA -0.214 4.525 4.740 -0.000 0.000 0.249 39 N C -0.504 175.153 175.510 0.246 0.000 1.048 39 N CA 0.718 53.890 53.050 0.204 0.000 0.714 39 N CB -0.292 38.346 38.487 0.252 0.000 0.959 39 N HN 0.517 nan 8.380 nan 0.000 0.544 40 E N -3.491 116.794 120.200 0.143 0.000 3.496 40 E HA -0.234 4.115 4.350 -0.000 0.000 0.300 40 E C -0.083 176.516 176.600 -0.002 0.000 0.877 40 E CA 1.071 57.500 56.400 0.048 0.000 1.050 40 E CB -1.738 27.941 29.700 -0.035 0.000 1.532 40 E HN 0.482 nan 8.360 nan 0.000 0.447 41 F N 0.523 120.477 119.950 0.007 0.000 2.370 41 F HA 0.620 5.147 4.527 -0.000 0.000 0.319 41 F C 1.567 177.353 175.800 -0.023 0.000 1.129 41 F CA 0.962 58.962 58.000 0.001 0.000 1.109 41 F CB 1.383 40.369 39.000 -0.024 0.000 1.262 41 F HN -0.028 nan 8.300 nan 0.000 0.534 42 G N 0.363 109.246 108.800 0.139 0.000 2.608 42 G HA2 0.536 4.496 3.960 -0.000 0.000 0.291 42 G HA3 0.536 4.496 3.960 -0.000 0.000 0.291 42 G C -2.157 172.641 174.900 -0.170 0.000 1.425 42 G CA -0.660 44.355 45.100 -0.143 0.000 0.787 42 G HN 0.614 nan 8.290 nan 0.000 0.484 43 E N -1.098 118.777 120.200 -0.541 0.000 2.392 43 E HA 0.501 4.850 4.350 -0.000 0.000 0.279 43 E C -1.955 174.441 176.600 -0.341 0.000 0.964 43 E CA -0.885 55.366 56.400 -0.249 0.000 0.777 43 E CB 2.154 31.768 29.700 -0.142 0.000 1.249 43 E HN 0.470 nan 8.360 nan 0.000 0.449 44 W N 1.850 123.193 121.300 0.071 0.000 2.529 44 W HA 0.421 5.080 4.660 -0.001 0.000 0.321 44 W C -0.434 176.111 176.519 0.044 0.000 1.047 44 W CA -0.417 56.990 57.345 0.103 0.000 1.216 44 W CB 1.813 31.355 29.460 0.136 0.000 1.357 44 W HN 0.311 nan 8.180 nan 0.000 0.489 45 E N 2.162 122.538 120.200 0.294 0.000 2.224 45 E HA 0.644 4.993 4.350 -0.000 0.000 0.265 45 E C -0.055 176.650 176.600 0.175 0.000 0.878 45 E CA -0.651 55.849 56.400 0.166 0.000 0.759 45 E CB 2.116 31.859 29.700 0.071 0.000 1.164 45 E HN 0.572 nan 8.360 nan 0.000 0.414 46 G N 2.098 110.964 108.800 0.110 0.000 2.725 46 G HA2 0.689 4.649 3.960 -0.000 0.000 0.288 46 G HA3 0.689 4.649 3.960 -0.000 0.000 0.288 46 G C -1.196 173.700 174.900 -0.007 0.000 1.399 46 G CA -0.626 44.514 45.100 0.067 0.000 0.859 46 G HN 0.273 nan 8.290 nan 0.000 0.479 47 K N -0.700 119.687 120.400 -0.021 0.000 2.532 47 K HA 0.730 5.050 4.320 -0.000 0.000 0.265 47 K C -1.375 175.194 176.600 -0.052 0.000 0.948 47 K CA -0.780 55.473 56.287 -0.057 0.000 0.842 47 K CB 2.604 35.089 32.500 -0.026 0.000 1.392 47 K HN 0.652 nan 8.250 nan 0.000 0.436 48 T N -0.239 114.269 114.554 -0.076 0.000 2.802 48 T HA 0.316 4.666 4.350 -0.000 0.000 0.311 48 T C -0.911 173.773 174.700 -0.026 0.000 1.405 48 T CA -0.617 61.463 62.100 -0.033 0.000 1.016 48 T CB 1.220 70.084 68.868 -0.006 0.000 1.352 48 T HN 0.501 nan 8.240 nan 0.000 0.498 49 K N 0.916 121.321 120.400 0.008 0.000 2.402 49 K HA 0.259 4.579 4.320 -0.000 0.000 0.204 49 K C 0.333 176.956 176.600 0.038 0.000 1.056 49 K CA -0.115 56.181 56.287 0.015 0.000 1.069 49 K CB 1.006 33.514 32.500 0.014 0.000 0.888 49 K HN 0.393 nan 8.250 nan 0.000 0.546 50 S N 1.528 117.266 115.700 0.063 0.000 2.438 50 S HA 0.253 4.723 4.470 -0.000 0.000 0.316 50 S C 0.552 175.244 174.600 0.153 0.000 1.084 50 S CA -0.640 57.613 58.200 0.087 0.000 1.107 50 S CB 0.906 64.150 63.200 0.074 0.000 0.981 50 S HN 0.060 nan 8.310 nan 0.000 0.466 51 V N 2.849 122.844 119.914 0.135 0.000 3.214 51 V HA 0.416 4.535 4.120 -0.000 0.000 0.330 51 V C 1.400 177.551 176.094 0.095 0.000 1.403 51 V CA -0.205 62.201 62.300 0.178 0.000 1.143 51 V CB -0.158 31.765 31.823 0.167 0.000 1.098 51 V HN 0.623 nan 8.190 nan 0.000 0.463 52 E N 1.844 122.083 120.200 0.065 0.000 2.031 52 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 52 E C 1.884 178.485 176.600 0.000 0.000 0.994 52 E CA 1.745 58.163 56.400 0.029 0.000 0.800 52 E CB -0.103 29.611 29.700 0.024 0.000 0.752 52 E HN 0.606 nan 8.360 nan 0.000 0.447 53 K N 1.191 121.581 120.400 -0.016 0.000 2.063 53 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 53 K C 2.124 178.665 176.600 -0.098 0.000 1.048 53 K CA 0.702 56.951 56.287 -0.064 0.000 0.928 53 K CB -0.625 31.819 32.500 -0.093 0.000 0.713 53 K HN 0.090 nan 8.250 nan 0.000 0.442 54 L N 1.214 122.366 121.223 -0.118 0.000 1.989 54 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 54 L C 1.718 178.559 176.870 -0.047 0.000 1.071 54 L CA 1.973 56.738 54.840 -0.125 0.000 0.749 54 L CB -0.572 41.452 42.059 -0.058 0.000 0.890 54 L HN 0.139 nan 8.230 nan 0.000 0.431 55 K N -0.430 119.965 120.400 -0.009 0.000 2.032 55 K HA -0.266 4.054 4.320 -0.000 0.000 0.209 55 K C 2.097 178.687 176.600 -0.016 0.000 1.048 55 K CA 1.886 58.173 56.287 -0.001 0.000 0.927 55 K CB -0.372 32.135 32.500 0.011 0.000 0.712 55 K HN 0.553 nan 8.250 nan 0.000 0.441 56 E N 1.160 121.345 120.200 -0.024 0.000 2.160 56 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 56 E C 1.896 178.472 176.600 -0.038 0.000 0.991 56 E CA 0.933 57.316 56.400 -0.029 0.000 0.810 56 E CB 0.042 29.722 29.700 -0.033 0.000 0.742 56 E HN 0.269 nan 8.360 nan 0.000 0.466 57 L N 0.245 121.435 121.223 -0.055 0.000 2.127 57 L HA -0.087 4.253 4.340 -0.000 0.000 0.203 57 L C 2.584 179.427 176.870 -0.045 0.000 1.080 57 L CA 0.418 55.221 54.840 -0.063 0.000 0.768 57 L CB -0.305 41.694 42.059 -0.099 0.000 0.924 57 L HN 0.222 nan 8.230 nan 0.000 0.444 58 L N -0.329 120.875 121.223 -0.031 0.000 2.079 58 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 58 L C 2.830 179.697 176.870 -0.004 0.000 1.081 58 L CA 1.457 56.295 54.840 -0.004 0.000 0.752 58 L CB -0.483 41.585 42.059 0.015 0.000 0.896 58 L HN 0.255 nan 8.230 nan 0.000 0.433 59 R N -0.897 119.597 120.500 -0.010 0.000 2.055 59 R HA -0.084 4.256 4.340 -0.000 0.000 0.228 59 R C 2.467 178.759 176.300 -0.013 0.000 1.143 59 R CA 1.385 57.479 56.100 -0.009 0.000 0.945 59 R CB -0.600 29.694 30.300 -0.010 0.000 0.841 59 R HN 0.073 nan 8.270 nan 0.000 0.429 60 S N 0.522 116.211 115.700 -0.019 0.000 2.493 60 S HA -0.135 4.335 4.470 -0.000 0.000 0.243 60 S C 1.396 175.983 174.600 -0.021 0.000 0.991 60 S CA 1.235 59.422 58.200 -0.021 0.000 0.957 60 S CB 0.004 63.187 63.200 -0.029 0.000 0.756 60 S HN 0.310 nan 8.310 nan 0.000 0.521 61 Q N -0.290 119.498 119.800 -0.020 0.000 2.217 61 Q HA 0.271 4.611 4.340 -0.000 0.000 0.217 61 Q C -0.069 175.928 176.000 -0.004 0.000 0.844 61 Q CA -0.094 55.700 55.803 -0.016 0.000 0.957 61 Q CB 0.686 29.409 28.738 -0.025 0.000 1.127 61 Q HN 0.341 nan 8.270 nan 0.000 0.503 62 S N 1.277 116.976 115.700 -0.002 0.000 3.524 62 S HA -0.164 4.306 4.470 -0.000 0.000 0.377 62 S C 0.373 174.981 174.600 0.013 0.000 0.949 62 S CA 0.932 59.134 58.200 0.003 0.000 1.264 62 S CB -1.777 61.424 63.200 0.001 0.000 0.918 62 S HN 0.638 nan 8.310 nan 0.000 0.517 63 I N -3.972 116.611 120.570 0.023 0.000 3.597 63 I HA 0.309 4.479 4.170 -0.000 0.000 0.323 63 I C 1.083 177.229 176.117 0.048 0.000 1.535 63 I CA -0.555 60.774 61.300 0.047 0.000 1.028 63 I CB -0.064 37.986 38.000 0.082 0.000 1.354 63 I HN 0.239 nan 8.210 nan 0.000 0.544 64 L N 2.141 123.376 121.223 0.020 0.000 2.013 64 L HA -0.215 4.124 4.340 -0.000 0.000 0.212 64 L C 2.568 179.427 176.870 -0.019 0.000 1.073 64 L CA 2.396 57.238 54.840 0.003 0.000 0.753 64 L CB -0.605 41.452 42.059 -0.004 0.000 0.890 64 L HN 0.566 nan 8.230 nan 0.000 0.432 65 D N 0.208 120.596 120.400 -0.019 0.000 2.117 65 D HA -0.185 4.454 4.640 -0.000 0.000 0.198 65 D C 2.077 178.341 176.300 -0.060 0.000 0.982 65 D CA 1.345 55.323 54.000 -0.036 0.000 0.828 65 D CB -0.208 40.578 40.800 -0.024 0.000 0.967 65 D HN 0.313 nan 8.370 nan 0.000 0.464 66 A N 1.670 124.468 122.820 -0.037 0.000 1.908 66 A HA 0.014 4.334 4.320 -0.000 0.000 0.218 66 A C 2.536 179.992 177.584 -0.214 0.000 1.181 66 A CA 2.606 54.606 52.037 -0.062 0.000 0.627 66 A CB -0.913 18.113 19.000 0.043 0.000 0.818 66 A HN 0.378 nan 8.150 nan 0.000 0.445 67 A N -0.624 122.103 122.820 -0.154 0.000 1.873 67 A HA -0.031 4.289 4.320 -0.000 0.000 0.215 67 A C 1.782 179.154 177.584 -0.353 0.000 1.186 67 A CA 0.863 52.698 52.037 -0.337 0.000 0.616 67 A CB -0.425 18.574 19.000 -0.001 0.000 0.823 67 A HN 0.406 nan 8.150 nan 0.000 0.442 71 L N 0.729 121.748 121.223 -0.339 0.000 2.046 71 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 71 L C 1.378 178.200 176.870 -0.081 0.000 1.077 71 L CA 1.575 56.295 54.840 -0.200 0.000 0.747 71 L CB -0.280 41.656 42.059 -0.205 0.000 0.896 71 L HN 0.448 nan 8.230 nan 0.000 0.432 80 T N 0.150 114.722 114.554 0.029 0.000 2.912 80 T HA 0.687 5.037 4.350 -0.000 0.000 0.299 80 T C -1.409 173.305 174.700 0.022 0.000 1.052 80 T CA -0.361 61.774 62.100 0.059 0.000 0.996 80 T CB 0.885 69.816 68.868 0.105 0.000 1.070 80 T HN 1.055 nan 8.240 nan 0.000 0.465 81 K N 3.078 123.484 120.400 0.010 0.000 2.427 81 K HA 0.807 5.127 4.320 -0.000 0.000 0.252 81 K C -1.203 175.360 176.600 -0.063 0.000 0.931 81 K CA -0.882 55.268 56.287 -0.227 0.000 0.793 81 K CB 1.756 34.131 32.500 -0.208 0.000 1.211 81 K HN 0.540 nan 8.250 nan 0.000 0.426 82 F N -1.271 118.491 119.950 -0.314 0.000 2.789 82 F HA 0.563 5.090 4.527 -0.000 0.000 0.319 82 F C -1.776 173.896 175.800 -0.214 0.000 1.168 82 F CA -1.448 56.486 58.000 -0.109 0.000 0.934 82 F CB 0.968 39.999 39.000 0.052 0.000 1.375 82 F HN 0.369 nan 8.300 nan 0.000 0.480 83 Y N 1.589 122.110 120.300 0.369 0.000 2.409 83 Y HA 0.705 5.255 4.550 -0.001 0.000 0.343 83 Y C -0.623 175.500 175.900 0.372 0.000 0.973 83 Y CA -0.868 57.392 58.100 0.267 0.000 1.064 83 Y CB 2.045 40.646 38.460 0.234 0.000 1.207 83 Y HN 0.475 nan 8.280 nan 0.000 0.452 84 L N 3.167 124.626 121.223 0.394 0.000 2.331 84 L HA 0.390 4.730 4.340 -0.000 0.000 0.275 84 L C 0.063 177.039 176.870 0.177 0.000 1.022 84 L CA -0.967 54.004 54.840 0.219 0.000 0.812 84 L CB 1.263 43.415 42.059 0.155 0.000 1.257 84 L HN 0.645 nan 8.230 nan 0.000 0.435 85 N N 2.349 121.099 118.700 0.084 0.000 2.431 85 N HA 0.011 4.751 4.740 -0.000 0.000 0.265 85 N C 0.606 176.161 175.510 0.075 0.000 1.184 85 N CA 0.147 53.245 53.050 0.080 0.000 0.943 85 N CB 1.072 39.584 38.487 0.042 0.000 1.080 85 N HN 0.601 nan 8.380 nan 0.000 0.477 86 K N 2.377 122.837 120.400 0.099 0.000 2.044 86 K HA -0.188 4.132 4.320 -0.000 0.000 0.210 86 K C 1.694 178.354 176.600 0.099 0.000 1.049 86 K CA 1.494 57.842 56.287 0.103 0.000 0.927 86 K CB 0.116 32.678 32.500 0.103 0.000 0.713 86 K HN 0.592 nan 8.250 nan 0.000 0.443 87 Q N -0.021 119.823 119.800 0.074 0.000 2.124 87 Q HA -0.113 4.226 4.340 -0.000 0.000 0.202 87 Q C 2.163 178.226 176.000 0.106 0.000 0.977 87 Q CA 1.652 57.502 55.803 0.078 0.000 0.850 87 Q CB -0.376 28.386 28.738 0.039 0.000 0.901 87 Q HN 0.364 nan 8.270 nan 0.000 0.429 88 A N 1.168 124.024 122.820 0.061 0.000 1.897 88 A HA 0.035 4.355 4.320 -0.000 0.000 0.215 88 A C 2.364 179.962 177.584 0.023 0.000 1.181 88 A CA 1.640 53.695 52.037 0.030 0.000 0.620 88 A CB -0.660 18.333 19.000 -0.011 0.000 0.821 88 A HN 0.350 nan 8.150 nan 0.000 0.443 89 A N -1.561 121.276 122.820 0.028 0.000 1.978 89 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 89 A C 2.070 179.672 177.584 0.031 0.000 1.170 89 A CA 1.675 53.714 52.037 0.004 0.000 0.636 89 A CB -0.777 18.235 19.000 0.020 0.000 0.810 89 A HN 0.702 nan 8.150 nan 0.000 0.448 90 Y N 0.950 121.236 120.300 -0.024 0.000 2.181 90 Y HA -0.154 4.395 4.550 -0.001 0.000 0.288 90 Y C 2.022 177.908 175.900 -0.025 0.000 1.146 90 Y CA 1.996 60.085 58.100 -0.019 0.000 1.164 90 Y CB -0.070 38.387 38.460 -0.005 0.000 0.982 90 Y HN 0.228 nan 8.280 nan 0.000 0.515 91 V N -1.915 117.978 119.914 -0.035 0.000 3.499 91 V HA 0.469 4.589 4.120 -0.000 0.000 0.308 91 V C 1.190 177.218 176.094 -0.109 0.000 1.319 91 V CA 0.455 62.692 62.300 -0.105 0.000 1.194 91 V CB -0.621 31.203 31.823 0.003 0.000 1.072 91 V HN 0.595 nan 8.190 nan 0.000 0.426 92 G N -0.481 108.247 108.800 -0.119 0.000 2.182 92 G HA2 0.068 4.028 3.960 -0.000 0.000 0.248 92 G HA3 0.068 4.028 3.960 -0.000 0.000 0.248 92 G C 0.120 174.964 174.900 -0.093 0.000 1.042 92 G CA 0.255 45.288 45.100 -0.112 0.000 0.775 92 G HN 1.758 nan 8.290 nan 0.000 0.501 93 A N -0.793 121.979 122.820 -0.081 0.000 2.365 93 A HA 0.856 5.176 4.320 -0.000 0.000 0.318 93 A C -0.064 177.448 177.584 -0.120 0.000 1.091 93 A CA -0.424 51.562 52.037 -0.086 0.000 0.763 93 A CB 2.156 21.121 19.000 -0.058 0.000 1.248 93 A HN 1.150 nan 8.150 nan 0.000 0.442 94 V N 3.490 123.309 119.914 -0.159 0.000 2.406 94 V HA 0.398 4.518 4.120 -0.000 0.000 0.272 94 V C -0.039 175.854 176.094 -0.336 0.000 1.043 94 V CA -0.441 61.700 62.300 -0.265 0.000 0.915 94 V CB 0.916 32.572 31.823 -0.277 0.000 0.988 94 V HN 0.877 nan 8.190 nan 0.000 0.466 95 N N 3.386 121.835 118.700 -0.419 0.000 2.308 95 N HA 0.395 5.134 4.740 -0.000 0.000 0.283 95 N C -0.447 174.814 175.510 -0.415 0.000 1.105 95 N CA -0.470 52.372 53.050 -0.347 0.000 0.840 95 N CB 2.024 40.444 38.487 -0.111 0.000 1.633 95 N HN 0.294 nan 8.380 nan 0.000 0.476 96 F N -0.127 119.868 119.950 0.075 0.000 2.717 96 F HA 0.152 4.678 4.527 -0.000 0.000 0.295 96 F C 1.450 177.317 175.800 0.110 0.000 1.117 96 F CA -0.368 57.699 58.000 0.112 0.000 1.361 96 F CB 0.060 39.103 39.000 0.071 0.000 1.112 96 F HN 0.443 nan 8.300 nan 0.000 0.594 103 G N -0.017 108.868 108.800 0.143 0.000 2.710 103 G HA2 0.135 4.095 3.960 -0.000 0.000 0.668 103 G HA3 0.135 4.095 3.960 -0.000 0.000 0.668 103 G C -0.576 174.534 174.900 0.351 0.000 1.320 103 G CA -0.327 44.916 45.100 0.239 0.000 0.860 103 G HN 0.803 nan 8.290 nan 0.000 0.538 104 I N 0.802 121.564 120.570 0.321 0.000 2.312 104 I HA 0.355 4.525 4.170 -0.000 0.000 0.291 104 I C 0.609 176.855 176.117 0.216 0.000 1.031 104 I CA -0.649 60.811 61.300 0.268 0.000 1.293 104 I CB 0.417 38.542 38.000 0.208 0.000 1.403 104 I HN 0.483 nan 8.210 nan 0.000 0.484 105 F N 8.125 128.072 119.950 -0.005 0.000 2.467 105 F HA 0.396 4.923 4.527 -0.001 0.000 0.362 105 F C -0.258 175.311 175.800 -0.385 0.000 1.090 105 F CA -0.042 57.725 58.000 -0.388 0.000 1.202 105 F CB 0.705 39.528 39.000 -0.295 0.000 1.113 105 F HN 0.156 nan 8.300 nan 0.000 0.541 106 V N 6.468 125.580 119.914 -1.336 0.000 2.638 106 V HA 0.402 4.522 4.120 -0.000 0.000 0.306 106 V C -0.820 174.406 176.094 -1.448 0.000 1.052 106 V CA -1.132 60.432 62.300 -1.226 0.000 0.885 106 V CB 1.840 32.951 31.823 -1.187 0.000 0.999 106 V HN 0.726 nan 8.190 nan 0.000 0.424 107 K N 4.227 124.081 120.400 -0.910 0.000 2.613 107 K HA 0.644 4.964 4.320 -0.000 0.000 0.248 107 K C -1.804 174.625 176.600 -0.286 0.000 0.959 107 K CA -0.632 55.313 56.287 -0.571 0.000 0.855 107 K CB 1.386 33.665 32.500 -0.368 0.000 1.143 107 K HN 0.538 nan 8.250 nan 0.000 0.437 108 I N 5.759 126.239 120.570 -0.149 0.000 2.315 108 I HA 0.252 4.422 4.170 -0.000 0.000 0.291 108 I C -0.913 175.189 176.117 -0.024 0.000 1.006 108 I CA -0.668 60.605 61.300 -0.046 0.000 1.265 108 I CB 1.133 39.171 38.000 0.063 0.000 1.387 108 I HN 0.408 nan 8.210 nan 0.000 0.475 109 L N 4.739 125.947 121.223 -0.025 0.000 2.376 109 L HA 0.954 5.294 4.340 -0.000 0.000 0.275 109 L C 0.002 176.871 176.870 -0.001 0.000 0.987 109 L CA -1.179 53.656 54.840 -0.009 0.000 0.828 109 L CB 1.126 43.178 42.059 -0.012 0.000 1.249 109 L HN 0.541 nan 8.230 nan 0.000 0.409 110 A N 1.873 124.697 122.820 0.006 0.000 2.409 110 A HA 0.512 4.831 4.320 -0.000 0.000 0.262 110 A C 0.207 177.794 177.584 0.005 0.000 1.113 110 A CA -0.282 51.759 52.037 0.007 0.000 0.790 110 A CB -0.166 18.841 19.000 0.010 0.000 1.046 110 A HN 0.894 nan 8.150 nan 0.000 0.496 111 D N 1.720 122.123 120.400 0.005 0.000 2.346 111 D HA -0.109 4.530 4.640 -0.000 0.000 0.236 111 D C 1.182 177.485 176.300 0.005 0.000 1.259 111 D CA 0.384 54.386 54.000 0.004 0.000 0.898 111 D CB 0.274 41.076 40.800 0.004 0.000 1.178 111 D HN 0.743 nan 8.370 nan 0.000 0.457 112 E N 0.147 120.349 120.200 0.004 0.000 2.171 112 E HA -0.309 4.041 4.350 -0.000 0.000 0.197 112 E C 0.436 177.039 176.600 0.004 0.000 0.997 112 E CA 1.096 57.498 56.400 0.004 0.000 0.810 112 E CB -0.466 29.236 29.700 0.004 0.000 0.738 112 E HN 0.359 nan 8.360 nan 0.000 0.467 113 N N 1.226 119.928 118.700 0.004 0.000 2.346 113 N HA 0.146 4.886 4.740 -0.000 0.000 0.225 113 N C -0.715 174.798 175.510 0.005 0.000 1.144 113 N CA 0.275 53.327 53.050 0.005 0.000 0.837 113 N CB 0.544 39.033 38.487 0.004 0.000 1.069 113 N HN 0.347 nan 8.380 nan 0.000 0.487 114 E N -0.206 119.998 120.200 0.006 0.000 2.416 114 E HA 0.205 4.555 4.350 -0.000 0.000 0.273 114 E C -1.550 175.054 176.600 0.007 0.000 0.935 114 E CA -0.747 55.657 56.400 0.007 0.000 0.784 114 E CB 1.878 31.583 29.700 0.008 0.000 1.301 114 E HN -0.090 nan 8.360 nan 0.000 0.454 115 D N 2.067 122.471 120.400 0.007 0.000 2.303 115 D HA 0.194 4.833 4.640 -0.000 0.000 0.236 115 D C -0.019 176.286 176.300 0.009 0.000 1.068 115 D CA -0.568 53.436 54.000 0.007 0.000 0.830 115 D CB 0.770 41.573 40.800 0.005 0.000 1.109 115 D HN 0.285 nan 8.370 nan 0.000 0.496 119 I N 2.175 122.752 120.570 0.011 0.000 2.252 119 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 119 I C 2.069 178.196 176.117 0.017 0.000 1.102 119 I CA 1.329 62.641 61.300 0.018 0.000 1.385 119 I CB -0.118 37.897 38.000 0.025 0.000 1.064 119 I HN 0.163 nan 8.210 nan 0.000 0.414 120 I N 0.175 120.750 120.570 0.009 0.000 2.286 120 I HA -0.324 3.846 4.170 -0.000 0.000 0.248 120 I C 2.171 178.282 176.117 -0.011 0.000 1.115 120 I CA 1.442 62.739 61.300 -0.004 0.000 1.392 120 I CB -0.360 37.631 38.000 -0.014 0.000 1.065 120 I HN 0.213 nan 8.210 nan 0.000 0.418 121 K N -0.061 120.335 120.400 -0.007 0.000 2.228 121 K HA -0.153 4.167 4.320 -0.000 0.000 0.202 121 K C 1.744 178.342 176.600 -0.003 0.000 1.051 121 K CA 0.907 57.189 56.287 -0.008 0.000 0.960 121 K CB -0.105 32.391 32.500 -0.007 0.000 0.743 121 K HN 0.283 nan 8.250 nan 0.000 0.458 122 D N 1.096 121.498 120.400 0.003 0.000 2.194 122 D HA -0.053 4.586 4.640 -0.000 0.000 0.204 122 D C 1.699 178.005 176.300 0.009 0.000 0.964 122 D CA 0.835 54.840 54.000 0.007 0.000 0.846 122 D CB 0.293 41.100 40.800 0.012 0.000 0.962 122 D HN 0.149 nan 8.370 nan 0.000 0.490 123 I N 0.639 121.216 120.570 0.011 0.000 2.296 123 I HA -0.040 4.129 4.170 -0.000 0.000 0.242 123 I C 1.213 177.330 176.117 -0.000 0.000 1.087 123 I CA 0.528 61.837 61.300 0.015 0.000 1.393 123 I CB 0.027 38.043 38.000 0.027 0.000 1.093 123 I HN -0.071 nan 8.210 nan 0.000 0.421 124 A N 1.728 124.539 122.820 -0.015 0.000 2.786 124 A HA 0.522 4.842 4.320 -0.000 0.000 0.346 124 A C -2.426 175.143 177.584 -0.024 0.000 1.265 124 A CA -1.391 50.630 52.037 -0.026 0.000 0.858 124 A CB -0.437 18.529 19.000 -0.057 0.000 1.118 124 A HN -0.023 nan 8.150 nan 0.000 0.482 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 125 P CB 0.000 31.695 31.700 -0.008 0.000 0.726