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 3e3q_1_Z DATA FIRST_RESID 2 DATA SEQUENCE SVTQPDARVT VSEGASLQLR cKYSYSATPY LFWYVQYPRQ GPQLLLKYYS DATA SEQUENCE GDPVVQGVNG FEAEFSKSNS SFHLRKASVH RSDSAVYFcA VSXXXXXDPP DATA SEQUENCE PLLTFGSGTK VIVL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.693 174.600 0.155 0.000 1.055 2 S CA 0.000 58.287 58.200 0.145 0.000 1.107 2 S CB 0.000 63.280 63.200 0.134 0.000 0.593 3 V N 1.782 121.767 119.914 0.117 0.000 2.914 3 V HA 0.978 5.098 4.120 -0.000 0.000 0.314 3 V C -0.434 175.732 176.094 0.119 0.000 1.084 3 V CA -0.504 61.874 62.300 0.130 0.000 0.963 3 V CB 1.869 33.735 31.823 0.073 0.000 1.025 3 V HN 0.738 nan 8.190 nan 0.000 0.432 4 T N 3.599 118.232 114.554 0.132 0.000 2.879 4 T HA 0.496 4.846 4.350 -0.000 0.000 0.290 4 T C -0.796 173.982 174.700 0.130 0.000 0.993 4 T CA -0.347 61.825 62.100 0.119 0.000 0.975 4 T CB 1.443 70.374 68.868 0.105 0.000 0.981 4 T HN 0.853 nan 8.240 nan 0.000 0.439 5 Q N 3.537 123.409 119.800 0.121 0.000 2.462 5 Q HA 0.244 4.584 4.340 -0.000 0.000 0.247 5 Q C -1.551 174.509 176.000 0.100 0.000 1.044 5 Q CA -2.085 53.796 55.803 0.131 0.000 0.803 5 Q CB 1.732 30.552 28.738 0.137 0.000 1.190 5 Q HN 0.415 nan 8.270 nan 0.000 0.507 6 P HA -0.145 nan 4.420 nan 0.000 0.221 6 P C -0.481 176.846 177.300 0.045 0.000 1.145 6 P CA 1.058 64.194 63.100 0.060 0.000 0.795 6 P CB 0.503 32.233 31.700 0.050 0.000 0.775 7 D N -0.515 119.913 120.400 0.045 0.000 2.344 7 D HA 0.339 4.979 4.640 -0.000 0.000 0.239 7 D C 0.856 177.177 176.300 0.036 0.000 1.064 7 D CA -0.395 53.623 54.000 0.031 0.000 0.829 7 D CB 2.305 43.115 40.800 0.015 0.000 1.129 7 D HN -0.091 nan 8.370 nan 0.000 0.506 8 A N 3.598 126.436 122.820 0.030 0.000 1.872 8 A HA -0.049 4.271 4.320 -0.000 0.000 0.214 8 A C 1.110 178.706 177.584 0.020 0.000 1.187 8 A CA 1.044 53.098 52.037 0.027 0.000 0.614 8 A CB 0.264 19.281 19.000 0.027 0.000 0.826 8 A HN 0.429 nan 8.150 nan 0.000 0.442 9 R N -1.492 119.019 120.500 0.018 0.000 2.750 9 R HA 0.625 4.965 4.340 -0.000 0.000 0.281 9 R C -1.985 174.321 176.300 0.010 0.000 0.972 9 R CA -0.410 55.700 56.100 0.016 0.000 0.912 9 R CB 2.432 32.742 30.300 0.016 0.000 1.187 9 R HN 0.119 nan 8.270 nan 0.000 0.464 10 V N 1.479 121.398 119.914 0.009 0.000 2.808 10 V HA 0.385 4.505 4.120 -0.000 0.000 0.308 10 V C -0.722 175.370 176.094 -0.003 0.000 1.099 10 V CA -0.653 61.644 62.300 -0.006 0.000 0.920 10 V CB 2.533 34.342 31.823 -0.024 0.000 1.014 10 V HN 0.771 nan 8.190 nan 0.000 0.425 11 T N 4.089 118.637 114.554 -0.009 0.000 2.824 11 T HA 0.739 5.089 4.350 -0.000 0.000 0.282 11 T C -0.652 174.037 174.700 -0.018 0.000 0.993 11 T CA -0.464 61.632 62.100 -0.006 0.000 0.967 11 T CB 1.588 70.456 68.868 0.000 0.000 0.960 11 T HN 0.771 nan 8.240 nan 0.000 0.441 12 V N 0.530 120.432 119.914 -0.020 0.000 2.876 12 V HA 0.751 4.871 4.120 -0.000 0.000 0.312 12 V C -0.077 176.002 176.094 -0.026 0.000 1.085 12 V CA -1.058 61.222 62.300 -0.033 0.000 0.945 12 V CB 2.056 33.845 31.823 -0.057 0.000 1.017 12 V HN 0.753 nan 8.190 nan 0.000 0.428 13 S N 2.036 117.718 115.700 -0.030 0.000 2.528 13 S HA 0.235 4.705 4.470 -0.000 0.000 0.277 13 S C 0.130 174.711 174.600 -0.032 0.000 1.297 13 S CA -0.124 58.062 58.200 -0.023 0.000 1.052 13 S CB 0.494 63.681 63.200 -0.023 0.000 0.917 13 S HN 1.010 nan 8.310 nan 0.000 0.492 14 E N 1.519 121.710 120.200 -0.014 0.000 2.568 14 E HA 0.154 4.504 4.350 -0.000 0.000 0.262 14 E C 1.304 177.882 176.600 -0.036 0.000 0.961 14 E CA 0.954 57.345 56.400 -0.014 0.000 0.945 14 E CB -0.094 29.625 29.700 0.032 0.000 0.924 14 E HN 0.891 nan 8.360 nan 0.000 0.467 15 G N 2.283 111.024 108.800 -0.098 0.000 2.268 15 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.240 15 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.240 15 G C 0.333 175.162 174.900 -0.119 0.000 1.010 15 G CA 0.145 45.184 45.100 -0.102 0.000 0.618 15 G HN 0.937 nan 8.290 nan 0.000 0.516 16 A N 0.237 122.992 122.820 -0.108 0.000 2.272 16 A HA 0.790 5.110 4.320 -0.000 0.000 0.275 16 A C 0.800 178.302 177.584 -0.137 0.000 1.096 16 A CA 0.894 52.870 52.037 -0.102 0.000 0.822 16 A CB 0.563 19.516 19.000 -0.077 0.000 1.088 16 A HN 1.021 nan 8.150 nan 0.000 0.495 17 S N -0.742 114.884 115.700 -0.123 0.000 2.584 17 S HA 0.476 4.946 4.470 -0.000 0.000 0.273 17 S C -0.476 174.038 174.600 -0.144 0.000 1.311 17 S CA -0.253 57.860 58.200 -0.145 0.000 1.034 17 S CB 0.810 63.938 63.200 -0.121 0.000 0.939 17 S HN 0.656 nan 8.310 nan 0.000 0.513 18 L N 2.837 123.954 121.223 -0.177 0.000 2.346 18 L HA 0.572 4.912 4.340 -0.000 0.000 0.274 18 L C -0.706 176.054 176.870 -0.182 0.000 1.007 18 L CA -0.065 54.671 54.840 -0.174 0.000 0.818 18 L CB 1.636 43.575 42.059 -0.199 0.000 1.284 18 L HN 0.621 nan 8.230 nan 0.000 0.424 19 Q N 5.181 124.881 119.800 -0.167 0.000 2.275 19 Q HA 0.452 4.792 4.340 -0.000 0.000 0.266 19 Q C -2.103 173.787 176.000 -0.183 0.000 1.002 19 Q CA -0.524 55.176 55.803 -0.171 0.000 0.761 19 Q CB 1.730 30.391 28.738 -0.127 0.000 1.255 19 Q HN 0.770 nan 8.270 nan 0.000 0.446 20 L N 4.145 125.230 121.223 -0.230 0.000 2.298 20 L HA 0.565 4.905 4.340 -0.000 0.000 0.284 20 L C 0.130 176.981 176.870 -0.032 0.000 1.013 20 L CA -0.631 54.120 54.840 -0.149 0.000 0.824 20 L CB 1.438 43.353 42.059 -0.239 0.000 1.221 20 L HN 0.425 nan 8.230 nan 0.000 0.418 21 R N 1.748 122.201 120.500 -0.077 0.000 2.490 21 R HA 0.460 4.800 4.340 -0.000 0.000 0.278 21 R C -0.748 175.704 176.300 0.254 0.000 1.069 21 R CA -0.272 55.690 56.100 -0.230 0.000 1.080 21 R CB 1.543 31.588 30.300 -0.425 0.000 1.030 21 R HN 0.569 nan 8.270 nan 0.000 0.491 22 c N 3.161 122.093 118.600 0.553 0.000 2.716 22 c HA 0.390 4.960 4.570 -0.000 0.000 0.366 22 c C -1.293 173.075 174.090 0.464 0.000 1.073 22 c CA -0.867 55.743 56.329 0.468 0.000 1.260 22 c CB 0.974 43.740 42.510 0.426 0.000 1.755 22 c HN 0.698 nan 8.230 nan 0.000 0.475 23 K N 4.059 124.643 120.400 0.308 0.000 2.203 23 K HA 0.582 4.902 4.320 -0.000 0.000 0.251 23 K C -1.145 175.601 176.600 0.243 0.000 0.944 23 K CA -0.280 56.146 56.287 0.232 0.000 0.829 23 K CB 1.977 34.561 32.500 0.139 0.000 1.125 23 K HN 0.817 nan 8.250 nan 0.000 0.430 24 Y N -2.126 118.244 120.300 0.117 0.000 2.477 24 Y HA 0.552 5.102 4.550 -0.000 0.000 0.347 24 Y C -0.600 175.368 175.900 0.113 0.000 0.981 24 Y CA -1.095 57.068 58.100 0.105 0.000 1.033 24 Y CB 1.796 40.313 38.460 0.095 0.000 1.245 24 Y HN 0.440 nan 8.280 nan 0.000 0.455 25 S N 3.627 119.446 115.700 0.198 0.000 2.718 25 S HA 0.604 5.074 4.470 -0.000 0.000 0.294 25 S C -1.746 173.044 174.600 0.316 0.000 1.157 25 S CA -0.556 57.718 58.200 0.123 0.000 1.121 25 S CB 0.417 63.660 63.200 0.072 0.000 1.015 25 S HN 0.890 nan 8.310 nan 0.000 0.479 26 Y N 1.854 122.278 120.300 0.207 0.000 2.348 26 Y HA 0.415 4.965 4.550 -0.000 0.000 0.321 26 Y C 0.573 176.566 175.900 0.155 0.000 1.163 26 Y CA -0.537 57.672 58.100 0.182 0.000 1.070 26 Y CB 1.448 40.037 38.460 0.215 0.000 1.250 26 Y HN 0.558 nan 8.280 nan 0.000 0.425 27 S N 3.337 118.865 115.700 -0.286 0.000 2.355 27 S HA 0.022 4.492 4.470 -0.000 0.000 0.222 27 S C 1.172 175.654 174.600 -0.197 0.000 1.031 27 S CA 1.064 59.146 58.200 -0.197 0.000 0.993 27 S CB -0.317 62.762 63.200 -0.202 0.000 0.859 27 S HN 0.776 nan 8.310 nan 0.000 0.453 28 A N 1.607 124.139 122.820 -0.481 0.000 2.261 28 A HA 0.370 4.690 4.320 -0.000 0.000 0.275 28 A C 0.554 178.216 177.584 0.131 0.000 1.246 28 A CA -0.142 51.804 52.037 -0.151 0.000 0.810 28 A CB -0.523 18.399 19.000 -0.129 0.000 1.168 28 A HN 0.259 nan 8.150 nan 0.000 0.506 29 T N 3.045 117.654 114.554 0.091 0.000 2.793 29 T HA 0.329 4.679 4.350 -0.000 0.000 0.289 29 T C -2.257 172.273 174.700 -0.283 0.000 0.956 29 T CA -0.008 62.018 62.100 -0.124 0.000 1.177 29 T CB -0.153 68.565 68.868 -0.250 0.000 0.897 29 T HN 0.463 nan 8.240 nan 0.000 0.533 30 P HA 0.212 nan 4.420 nan 0.000 0.282 30 P C -1.308 175.458 177.300 -0.890 0.000 1.274 30 P CA -0.404 62.357 63.100 -0.566 0.000 0.770 30 P CB 0.301 31.637 31.700 -0.606 0.000 0.867 31 Y N 3.339 123.375 120.300 -0.439 0.000 2.575 31 Y HA 0.358 4.908 4.550 -0.000 0.000 0.326 31 Y C 0.549 176.072 175.900 -0.629 0.000 0.979 31 Y CA -0.789 57.041 58.100 -0.450 0.000 1.286 31 Y CB 1.101 39.444 38.460 -0.195 0.000 1.093 31 Y HN 0.127 nan 8.280 nan 0.000 0.501 32 L N 4.128 124.863 121.223 -0.813 0.000 2.334 32 L HA 0.640 4.980 4.340 -0.000 0.000 0.275 32 L C -0.889 175.445 176.870 -0.894 0.000 1.036 32 L CA -0.644 53.685 54.840 -0.852 0.000 0.807 32 L CB 0.960 42.228 42.059 -1.319 0.000 1.231 32 L HN 0.379 nan 8.230 nan 0.000 0.438 33 F N -0.520 119.428 119.950 -0.002 0.000 2.629 33 F HA 0.514 5.041 4.527 -0.000 0.000 0.316 33 F C -1.021 174.906 175.800 0.212 0.000 1.081 33 F CA -0.909 57.199 58.000 0.180 0.000 0.954 33 F CB 1.511 40.582 39.000 0.118 0.000 1.337 33 F HN 0.274 nan 8.300 nan 0.000 0.474 34 W N 1.086 122.611 121.300 0.374 0.000 2.781 34 W HA 0.630 5.290 4.660 0.000 0.000 0.333 34 W C -1.641 174.941 176.519 0.105 0.000 1.047 34 W CA -0.516 56.997 57.345 0.279 0.000 1.236 34 W CB 1.580 31.116 29.460 0.125 0.000 1.394 34 W HN 0.275 nan 8.180 nan 0.000 0.466 35 Y N 2.244 122.841 120.300 0.496 0.000 2.468 35 Y HA 0.657 5.207 4.550 0.000 0.000 0.342 35 Y C -0.230 175.778 175.900 0.181 0.000 1.021 35 Y CA -1.223 57.069 58.100 0.320 0.000 1.079 35 Y CB 1.893 40.569 38.460 0.361 0.000 1.226 35 Y HN 0.095 nan 8.280 nan 0.000 0.460 36 V N 3.485 123.427 119.914 0.047 0.000 2.628 36 V HA 0.522 4.642 4.120 -0.000 0.000 0.306 36 V C -1.219 174.640 176.094 -0.391 0.000 1.045 36 V CA -0.471 61.546 62.300 -0.473 0.000 0.905 36 V CB 1.778 33.148 31.823 -0.755 0.000 0.997 36 V HN 0.879 nan 8.190 nan 0.000 0.436 37 Q N 5.032 124.532 119.800 -0.501 0.000 2.347 37 Q HA 0.429 4.769 4.340 -0.000 0.000 0.265 37 Q C -2.016 173.779 176.000 -0.341 0.000 1.024 37 Q CA -0.595 55.048 55.803 -0.266 0.000 0.731 37 Q CB 1.308 30.064 28.738 0.029 0.000 1.245 37 Q HN 0.792 nan 8.270 nan 0.000 0.472 38 Y N 3.495 123.771 120.300 -0.040 0.000 2.309 38 Y HA 0.316 4.866 4.550 -0.000 0.000 0.327 38 Y C -1.857 174.041 175.900 -0.003 0.000 1.172 38 Y CA -2.184 55.902 58.100 -0.024 0.000 1.280 38 Y CB 0.296 38.753 38.460 -0.005 0.000 1.234 38 Y HN 0.593 nan 8.280 nan 0.000 0.512 39 P HA -0.148 nan 4.420 nan 0.000 0.262 39 P C -0.352 176.993 177.300 0.075 0.000 1.151 39 P CA 0.974 64.128 63.100 0.090 0.000 0.757 39 P CB 0.240 31.991 31.700 0.084 0.000 0.754 40 R N -0.322 120.206 120.500 0.047 0.000 3.641 40 R HA -0.240 4.100 4.340 -0.000 0.000 0.286 40 R C 0.094 176.417 176.300 0.037 0.000 1.153 40 R CA 0.811 56.931 56.100 0.033 0.000 0.775 40 R CB -1.841 28.476 30.300 0.029 0.000 1.215 40 R HN 0.642 nan 8.270 nan 0.000 0.474 41 Q N -1.453 118.374 119.800 0.045 0.000 2.544 41 Q HA 0.570 4.910 4.340 -0.000 0.000 0.291 41 Q C 0.250 176.262 176.000 0.019 0.000 1.068 41 Q CA -0.431 55.401 55.803 0.048 0.000 0.785 41 Q CB 2.250 31.049 28.738 0.103 0.000 1.481 41 Q HN 0.226 nan 8.270 nan 0.000 0.430 42 G N 0.805 109.613 108.800 0.014 0.000 2.562 42 G HA2 0.474 4.434 3.960 -0.000 0.000 0.275 42 G HA3 0.474 4.434 3.960 -0.000 0.000 0.275 42 G C -2.568 172.329 174.900 -0.004 0.000 1.196 42 G CA -0.964 44.122 45.100 -0.024 0.000 0.908 42 G HN 0.256 nan 8.290 nan 0.000 0.524 43 P HA 0.217 nan 4.420 nan 0.000 0.271 43 P C -0.652 176.783 177.300 0.224 0.000 1.216 43 P CA 0.104 63.231 63.100 0.045 0.000 0.771 43 P CB 0.856 32.457 31.700 -0.165 0.000 0.864 44 Q N 1.312 121.270 119.800 0.263 0.000 2.342 44 Q HA 0.483 4.823 4.340 -0.000 0.000 0.267 44 Q C -0.846 175.250 176.000 0.161 0.000 1.038 44 Q CA -1.062 54.880 55.803 0.231 0.000 0.832 44 Q CB 1.673 30.500 28.738 0.148 0.000 1.323 44 Q HN 0.298 nan 8.270 nan 0.000 0.448 45 L N 2.769 123.989 121.223 -0.005 0.000 2.410 45 L HA 0.029 4.369 4.340 -0.000 0.000 0.273 45 L C -0.288 176.508 176.870 -0.124 0.000 1.144 45 L CA 0.495 55.133 54.840 -0.337 0.000 0.863 45 L CB 0.400 42.300 42.059 -0.265 0.000 1.140 45 L HN 0.766 nan 8.230 nan 0.000 0.463 46 L N 5.380 126.533 121.223 -0.118 0.000 2.265 46 L HA 0.384 4.724 4.340 -0.000 0.000 0.195 46 L C -0.176 176.712 176.870 0.031 0.000 1.083 46 L CA 0.990 55.812 54.840 -0.030 0.000 0.798 46 L CB -0.039 41.973 42.059 -0.079 0.000 0.989 46 L HN 0.702 nan 8.230 nan 0.000 0.472 47 L N -3.505 117.765 121.223 0.077 0.000 2.838 47 L HA 0.561 4.901 4.340 -0.000 0.000 0.266 47 L C -1.127 175.852 176.870 0.182 0.000 1.040 47 L CA -1.131 53.779 54.840 0.116 0.000 0.906 47 L CB 1.408 43.544 42.059 0.129 0.000 1.501 47 L HN 0.085 nan 8.230 nan 0.000 0.407 48 K N -0.411 120.046 120.400 0.096 0.000 2.536 48 K HA 0.709 5.029 4.320 -0.000 0.000 0.269 48 K C -2.138 174.374 176.600 -0.147 0.000 0.965 48 K CA -0.821 55.402 56.287 -0.107 0.000 0.860 48 K CB 2.554 34.867 32.500 -0.312 0.000 1.423 48 K HN 0.758 nan 8.250 nan 0.000 0.438 49 Y N 1.751 121.754 120.300 -0.496 0.000 2.354 49 Y HA 0.365 4.915 4.550 -0.000 0.000 0.330 49 Y C -1.058 174.584 175.900 -0.430 0.000 1.011 49 Y CA -0.551 57.298 58.100 -0.418 0.000 1.099 49 Y CB 1.145 39.405 38.460 -0.333 0.000 1.179 49 Y HN 0.686 nan 8.280 nan 0.000 0.442 50 Y N 2.312 121.914 120.300 -1.164 0.000 2.453 50 Y HA 0.389 4.939 4.550 -0.000 0.000 0.273 50 Y C 0.893 176.050 175.900 -1.238 0.000 1.130 50 Y CA 0.418 57.996 58.100 -0.870 0.000 1.271 50 Y CB -0.190 38.081 38.460 -0.315 0.000 1.253 50 Y HN 0.572 nan 8.280 nan 0.000 0.512 51 S N -1.871 113.413 115.700 -0.695 0.000 2.672 51 S HA 0.699 5.169 4.470 -0.000 0.000 0.271 51 S C 0.197 174.804 174.600 0.011 0.000 1.171 51 S CA -0.384 57.628 58.200 -0.313 0.000 0.817 51 S CB 1.833 64.968 63.200 -0.107 0.000 1.150 51 S HN 1.045 nan 8.310 nan 0.000 0.478 52 G N 1.086 109.980 108.800 0.157 0.000 2.496 52 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.243 52 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.243 52 G C -0.635 174.412 174.900 0.245 0.000 1.176 52 G CA 0.215 45.416 45.100 0.168 0.000 0.940 52 G HN 1.181 nan 8.290 nan 0.000 0.573 53 D N 2.836 123.350 120.400 0.190 0.000 2.502 53 D HA 0.206 4.846 4.640 -0.000 0.000 0.249 53 D C 0.045 176.483 176.300 0.230 0.000 1.188 53 D CA -0.541 53.561 54.000 0.169 0.000 0.890 53 D CB 1.090 41.964 40.800 0.124 0.000 1.140 53 D HN 0.183 nan 8.370 nan 0.000 0.505 54 P HA -0.079 nan 4.420 nan 0.000 0.230 54 P C 0.073 177.414 177.300 0.068 0.000 1.158 54 P CA 0.254 63.401 63.100 0.077 0.000 0.769 54 P CB 0.408 32.146 31.700 0.063 0.000 0.807 55 V N 2.447 122.417 119.914 0.094 0.000 2.334 55 V HA 0.202 4.322 4.120 -0.000 0.000 0.281 55 V C 0.523 176.682 176.094 0.107 0.000 1.016 55 V CA -0.927 61.420 62.300 0.077 0.000 0.832 55 V CB 1.671 33.518 31.823 0.041 0.000 0.999 55 V HN -0.089 nan 8.190 nan 0.000 0.439 56 V N 2.782 122.776 119.914 0.132 0.000 2.713 56 V HA 0.705 4.825 4.120 -0.000 0.000 0.307 56 V C -0.473 175.668 176.094 0.078 0.000 1.052 56 V CA -0.630 61.752 62.300 0.136 0.000 0.967 56 V CB 1.919 33.875 31.823 0.221 0.000 1.019 56 V HN 0.696 nan 8.190 nan 0.000 0.459 57 Q N 1.850 121.691 119.800 0.068 0.000 2.274 57 Q HA 0.746 5.086 4.340 -0.000 0.000 0.260 57 Q C 0.098 176.141 176.000 0.071 0.000 0.974 57 Q CA 0.118 55.954 55.803 0.056 0.000 0.876 57 Q CB 2.064 30.828 28.738 0.044 0.000 1.297 57 Q HN 1.181 nan 8.270 nan 0.000 0.446 58 G N 0.087 108.943 108.800 0.095 0.000 3.108 58 G HA2 0.596 4.556 3.960 -0.000 0.000 0.268 58 G HA3 0.596 4.556 3.960 -0.000 0.000 0.268 58 G C -0.571 174.415 174.900 0.142 0.000 1.361 58 G CA -0.530 44.639 45.100 0.115 0.000 1.047 58 G HN 0.351 nan 8.290 nan 0.000 0.540 59 V N 0.181 120.188 119.914 0.155 0.000 3.185 59 V HA 0.157 4.277 4.120 -0.000 0.000 0.305 59 V C 0.900 177.164 176.094 0.283 0.000 1.090 59 V CA 0.159 62.561 62.300 0.171 0.000 1.107 59 V CB 0.764 32.678 31.823 0.151 0.000 1.061 59 V HN 0.900 nan 8.190 nan 0.000 0.480 60 N N 1.204 120.040 118.700 0.228 0.000 2.727 60 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 60 N C 0.753 176.304 175.510 0.068 0.000 1.048 60 N CA 1.090 54.282 53.050 0.237 0.000 0.714 60 N CB -1.198 37.559 38.487 0.450 0.000 0.959 60 N HN 1.569 nan 8.380 nan 0.000 0.544 61 G N -1.328 107.480 108.800 0.014 0.000 2.356 61 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.296 61 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.296 61 G C -0.175 174.551 174.900 -0.291 0.000 1.022 61 G CA 0.358 45.385 45.100 -0.122 0.000 0.961 61 G HN 0.429 nan 8.290 nan 0.000 0.510 62 F N 0.092 120.020 119.950 -0.036 0.000 2.480 62 F HA 0.653 5.180 4.527 0.000 0.000 0.329 62 F C 0.521 176.262 175.800 -0.100 0.000 1.091 62 F CA -0.535 57.411 58.000 -0.090 0.000 0.972 62 F CB 1.814 40.770 39.000 -0.072 0.000 1.150 62 F HN 0.460 nan 8.300 nan 0.000 0.467 63 E N 1.628 121.858 120.200 0.050 0.000 2.413 63 E HA 0.889 5.239 4.350 -0.000 0.000 0.277 63 E C -1.959 174.562 176.600 -0.131 0.000 0.958 63 E CA -1.383 55.003 56.400 -0.025 0.000 0.779 63 E CB 2.239 31.918 29.700 -0.036 0.000 1.278 63 E HN 0.649 nan 8.360 nan 0.000 0.456 64 A N 1.214 123.938 122.820 -0.159 0.000 2.556 64 A HA 0.643 4.963 4.320 -0.000 0.000 0.294 64 A C -1.473 176.009 177.584 -0.170 0.000 1.091 64 A CA -0.713 51.133 52.037 -0.318 0.000 0.704 64 A CB 2.078 20.657 19.000 -0.701 0.000 1.300 64 A HN 0.701 nan 8.150 nan 0.000 0.406 65 E N 0.969 121.088 120.200 -0.135 0.000 2.218 65 E HA 0.513 4.863 4.350 -0.000 0.000 0.263 65 E C -1.755 174.946 176.600 0.168 0.000 0.879 65 E CA -0.523 55.888 56.400 0.018 0.000 0.762 65 E CB 1.142 30.831 29.700 -0.018 0.000 1.166 65 E HN 0.558 nan 8.360 nan 0.000 0.415 66 F N 3.747 123.736 119.950 0.064 0.000 2.396 66 F HA 0.408 4.935 4.527 -0.000 0.000 0.343 66 F C -0.486 175.271 175.800 -0.071 0.000 1.104 66 F CA -0.351 57.654 58.000 0.009 0.000 1.161 66 F CB 1.637 40.216 39.000 -0.701 0.000 1.146 66 F HN 0.274 nan 8.300 nan 0.000 0.522 67 S N 6.295 121.518 115.700 -0.794 0.000 2.524 67 S HA 0.208 4.678 4.470 -0.000 0.000 0.227 67 S C 0.752 174.903 174.600 -0.749 0.000 1.304 67 S CA -0.718 57.068 58.200 -0.690 0.000 1.185 67 S CB 0.564 63.566 63.200 -0.330 0.000 1.104 67 S HN 0.944 nan 8.310 nan 0.000 0.475 68 K N 3.226 123.054 120.400 -0.953 0.000 2.044 68 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 68 K C 2.065 178.545 176.600 -0.199 0.000 1.049 68 K CA 2.720 58.781 56.287 -0.376 0.000 0.927 68 K CB -0.447 31.990 32.500 -0.105 0.000 0.713 68 K HN 0.678 nan 8.250 nan 0.000 0.443 69 S N 0.468 116.052 115.700 -0.193 0.000 2.359 69 S HA -0.232 4.238 4.470 -0.000 0.000 0.222 69 S C 1.932 176.447 174.600 -0.143 0.000 1.038 69 S CA 1.682 59.803 58.200 -0.132 0.000 1.051 69 S CB -0.975 62.161 63.200 -0.108 0.000 0.944 69 S HN 0.511 nan 8.310 nan 0.000 0.433 70 N N 1.043 119.644 118.700 -0.165 0.000 2.550 70 N HA 0.041 4.781 4.740 -0.000 0.000 0.186 70 N C -0.138 175.262 175.510 -0.183 0.000 1.110 70 N CA 0.726 53.688 53.050 -0.146 0.000 0.912 70 N CB -0.468 37.935 38.487 -0.139 0.000 0.968 70 N HN 0.380 nan 8.380 nan 0.000 0.448 71 S N -0.954 114.593 115.700 -0.254 0.000 3.682 71 S HA -0.169 4.301 4.470 -0.000 0.000 0.354 71 S C -0.332 174.120 174.600 -0.247 0.000 1.034 71 S CA 0.723 58.629 58.200 -0.490 0.000 1.084 71 S CB -2.101 60.754 63.200 -0.575 0.000 0.903 71 S HN 0.712 nan 8.310 nan 0.000 0.470 72 S N -0.151 115.542 115.700 -0.010 0.000 2.634 72 S HA 0.885 5.354 4.470 -0.000 0.000 0.296 72 S C -0.906 173.861 174.600 0.279 0.000 1.104 72 S CA -0.852 57.390 58.200 0.070 0.000 0.920 72 S CB 2.051 64.997 63.200 -0.424 0.000 1.111 72 S HN 0.510 nan 8.310 nan 0.000 0.493 73 F N 1.470 121.524 119.950 0.172 0.000 2.664 73 F HA 0.369 4.896 4.527 -0.000 0.000 0.353 73 F C -0.460 175.674 175.800 0.557 0.000 1.498 73 F CA -0.563 57.618 58.000 0.300 0.000 1.109 73 F CB 0.030 39.218 39.000 0.313 0.000 1.728 73 F HN 0.843 nan 8.300 nan 0.000 0.580 74 H N 1.752 120.967 119.070 0.241 0.000 2.815 74 H HA 0.298 4.854 4.556 -0.000 0.000 0.350 74 H C -0.361 174.884 175.328 -0.138 0.000 1.080 74 H CA -0.519 55.615 56.048 0.143 0.000 1.433 74 H CB 1.491 31.291 29.762 0.063 0.000 1.432 74 H HN 0.340 nan 8.280 nan 0.000 0.592 75 L N 2.811 123.883 121.223 -0.252 0.000 2.360 75 L HA 0.434 4.774 4.340 -0.000 0.000 0.271 75 L C -0.258 176.396 176.870 -0.361 0.000 1.057 75 L CA -0.285 54.150 54.840 -0.674 0.000 0.803 75 L CB 1.139 42.221 42.059 -1.629 0.000 1.207 75 L HN 0.669 nan 8.230 nan 0.000 0.445 76 R N 2.925 123.272 120.500 -0.255 0.000 2.643 76 R HA 0.515 4.855 4.340 -0.000 0.000 0.269 76 R C -1.798 174.378 176.300 -0.208 0.000 1.037 76 R CA -0.880 55.105 56.100 -0.192 0.000 0.894 76 R CB 1.567 31.779 30.300 -0.147 0.000 1.238 76 R HN 0.703 nan 8.270 nan 0.000 0.459 77 K N 1.876 122.097 120.400 -0.298 0.000 2.482 77 K HA 0.478 4.798 4.320 -0.000 0.000 0.251 77 K C -0.146 176.266 176.600 -0.314 0.000 0.936 77 K CA -0.189 55.819 56.287 -0.464 0.000 0.791 77 K CB 1.915 33.928 32.500 -0.812 0.000 1.213 77 K HN 0.651 nan 8.250 nan 0.000 0.428 78 A N 2.259 124.921 122.820 -0.264 0.000 1.969 78 A HA 0.014 4.334 4.320 -0.000 0.000 0.218 78 A C 0.649 178.111 177.584 -0.203 0.000 1.169 78 A CA 1.331 53.253 52.037 -0.192 0.000 0.635 78 A CB -0.021 18.893 19.000 -0.145 0.000 0.810 78 A HN 0.456 nan 8.150 nan 0.000 0.445 79 S N -0.242 115.297 115.700 -0.268 0.000 2.673 79 S HA 0.463 4.933 4.470 -0.000 0.000 0.256 79 S C -0.555 173.737 174.600 -0.514 0.000 1.141 79 S CA -0.266 57.745 58.200 -0.315 0.000 1.109 79 S CB 0.592 63.645 63.200 -0.245 0.000 1.101 79 S HN 0.936 nan 8.310 nan 0.000 0.471 80 V N 3.452 123.109 119.914 -0.428 0.000 2.881 80 V HA 0.694 4.814 4.120 -0.000 0.000 0.303 80 V C -0.179 175.618 176.094 -0.494 0.000 1.070 80 V CA -0.116 61.944 62.300 -0.402 0.000 1.074 80 V CB 0.737 32.441 31.823 -0.198 0.000 1.012 80 V HN 0.858 nan 8.190 nan 0.000 0.482 81 H N 2.217 121.282 119.070 -0.009 0.000 2.812 81 H HA 0.549 5.105 4.556 -0.000 0.000 0.355 81 H C 0.865 176.217 175.328 0.041 0.000 1.207 81 H CA -0.713 55.340 56.048 0.008 0.000 1.217 81 H CB 1.755 31.520 29.762 0.004 0.000 1.874 81 H HN 0.564 nan 8.280 nan 0.000 0.581 82 R N 0.249 120.855 120.500 0.176 0.000 2.103 82 R HA -0.135 4.205 4.340 -0.000 0.000 0.242 82 R C 1.970 178.352 176.300 0.136 0.000 1.142 82 R CA 1.885 58.056 56.100 0.119 0.000 0.960 82 R CB -0.113 30.236 30.300 0.080 0.000 0.858 82 R HN 0.454 nan 8.270 nan 0.000 0.439 83 S N 1.116 116.899 115.700 0.139 0.000 2.392 83 S HA -0.167 4.303 4.470 -0.000 0.000 0.232 83 S C 1.126 175.873 174.600 0.244 0.000 1.041 83 S CA 1.615 59.887 58.200 0.119 0.000 1.026 83 S CB -0.311 62.941 63.200 0.085 0.000 0.845 83 S HN 0.360 nan 8.310 nan 0.000 0.465 84 D N 1.553 122.137 120.400 0.308 0.000 2.378 84 D HA 0.048 4.688 4.640 -0.000 0.000 0.222 84 D C 0.191 176.767 176.300 0.460 0.000 0.980 84 D CA 0.340 54.616 54.000 0.460 0.000 0.907 84 D CB -0.273 40.738 40.800 0.352 0.000 0.899 84 D HN 0.209 nan 8.370 nan 0.000 0.527 85 S N 0.447 116.337 115.700 0.316 0.000 2.481 85 S HA 0.425 4.895 4.470 -0.000 0.000 0.282 85 S C 0.358 175.123 174.600 0.274 0.000 1.243 85 S CA -0.185 58.169 58.200 0.257 0.000 1.078 85 S CB 0.773 64.073 63.200 0.166 0.000 0.916 85 S HN 0.375 nan 8.310 nan 0.000 0.495 86 A N 3.495 126.445 122.820 0.217 0.000 2.428 86 A HA 0.629 4.949 4.320 -0.000 0.000 0.304 86 A C -1.535 175.993 177.584 -0.093 0.000 1.085 86 A CA -0.698 51.331 52.037 -0.013 0.000 0.605 86 A CB 0.581 19.374 19.000 -0.344 0.000 1.393 86 A HN 0.504 nan 8.150 nan 0.000 0.541 87 V N 0.711 120.448 119.914 -0.296 0.000 2.398 87 V HA 0.536 4.656 4.120 -0.000 0.000 0.286 87 V C -1.368 174.392 176.094 -0.558 0.000 1.026 87 V CA -0.203 61.914 62.300 -0.305 0.000 0.868 87 V CB 0.896 32.545 31.823 -0.289 0.000 0.982 87 V HN 0.637 nan 8.190 nan 0.000 0.443 88 Y N 4.233 124.350 120.300 -0.305 0.000 2.331 88 Y HA 0.640 5.190 4.550 -0.000 0.000 0.338 88 Y C -0.332 175.501 175.900 -0.112 0.000 0.992 88 Y CA -0.710 57.331 58.100 -0.097 0.000 1.121 88 Y CB 1.417 39.902 38.460 0.042 0.000 1.184 88 Y HN 0.491 nan 8.280 nan 0.000 0.469 89 F N 2.046 122.257 119.950 0.435 0.000 2.469 89 F HA 0.488 5.015 4.527 -0.000 0.000 0.332 89 F C -0.000 175.884 175.800 0.140 0.000 1.103 89 F CA -0.996 57.198 58.000 0.324 0.000 0.979 89 F CB 1.175 40.380 39.000 0.342 0.000 1.137 89 F HN 0.419 nan 8.300 nan 0.000 0.463 90 c N 3.411 121.949 118.600 -0.104 0.000 2.341 90 c HA 0.946 5.516 4.570 -0.000 0.000 0.338 90 c C -0.348 173.653 174.090 -0.148 0.000 1.257 90 c CA -0.184 55.721 56.329 -0.707 0.000 1.883 90 c CB -0.525 41.444 42.510 -0.902 0.000 2.334 90 c HN 0.943 nan 8.230 nan 0.000 0.524 91 A N 4.452 127.203 122.820 -0.115 0.000 2.520 91 A HA 0.720 5.040 4.320 -0.000 0.000 0.298 91 A C -1.354 176.221 177.584 -0.014 0.000 1.051 91 A CA -0.403 51.554 52.037 -0.133 0.000 0.690 91 A CB 1.506 20.244 19.000 -0.438 0.000 1.281 91 A HN 1.370 nan 8.150 nan 0.000 0.402 92 V N 1.760 121.606 119.914 -0.114 0.000 2.604 92 V HA 0.668 4.788 4.120 -0.000 0.000 0.305 92 V C 0.662 176.664 176.094 -0.154 0.000 1.043 92 V CA -0.096 62.116 62.300 -0.146 0.000 0.888 92 V CB 1.840 33.474 31.823 -0.315 0.000 0.995 92 V HN 1.212 nan 8.190 nan 0.000 0.429 100 P HA 0.239 nan 4.420 nan 0.000 0.265 100 P C -2.610 174.732 177.300 0.070 0.000 1.222 100 P CA -0.476 62.717 63.100 0.155 0.000 0.767 100 P CB 0.001 31.761 31.700 0.101 0.000 0.801 101 P HA 0.068 nan 4.420 nan 0.000 0.270 101 P C -1.513 175.772 177.300 -0.025 0.000 1.223 101 P CA -0.938 62.154 63.100 -0.014 0.000 0.785 101 P CB -0.622 31.039 31.700 -0.066 0.000 0.923 102 P HA 0.138 nan 4.420 nan 0.000 0.249 102 P C -0.544 176.710 177.300 -0.076 0.000 1.544 102 P CA 0.363 63.418 63.100 -0.075 0.000 0.932 102 P CB 0.194 31.849 31.700 -0.075 0.000 1.524 103 L N 0.255 121.443 121.223 -0.058 0.000 2.375 103 L HA 0.403 4.743 4.340 -0.000 0.000 0.271 103 L C 0.549 177.352 176.870 -0.111 0.000 1.107 103 L CA -0.864 53.936 54.840 -0.068 0.000 0.806 103 L CB 1.218 43.257 42.059 -0.033 0.000 1.146 103 L HN -0.047 nan 8.230 nan 0.000 0.447 104 L N 1.578 122.703 121.223 -0.163 0.000 2.341 104 L HA 0.437 4.777 4.340 -0.000 0.000 0.278 104 L C -0.536 176.160 176.870 -0.289 0.000 1.005 104 L CA -0.228 54.434 54.840 -0.298 0.000 0.818 104 L CB 2.187 43.955 42.059 -0.485 0.000 1.259 104 L HN 0.581 nan 8.230 nan 0.000 0.418 105 T N 3.962 118.339 114.554 -0.295 0.000 2.756 105 T HA 0.449 4.799 4.350 -0.000 0.000 0.290 105 T C -0.334 174.200 174.700 -0.278 0.000 0.985 105 T CA -0.191 61.801 62.100 -0.179 0.000 0.955 105 T CB 0.328 69.154 68.868 -0.071 0.000 0.930 105 T HN 0.115 nan 8.240 nan 0.000 0.451 106 F N 1.407 121.295 119.950 -0.103 0.000 2.370 106 F HA 0.599 5.126 4.527 -0.000 0.000 0.319 106 F C 1.406 177.212 175.800 0.011 0.000 1.129 106 F CA -0.188 57.754 58.000 -0.097 0.000 1.109 106 F CB 0.678 39.514 39.000 -0.273 0.000 1.262 106 F HN 0.601 nan 8.300 nan 0.000 0.534 107 G N -0.476 108.531 108.800 0.345 0.000 2.535 107 G HA2 0.355 4.315 3.960 -0.000 0.000 0.303 107 G HA3 0.355 4.315 3.960 -0.000 0.000 0.303 107 G C 0.396 175.524 174.900 0.380 0.000 1.237 107 G CA -0.183 45.085 45.100 0.281 0.000 0.986 107 G HN 0.666 nan 8.290 nan 0.000 0.494 108 S N -1.281 114.580 115.700 0.267 0.000 2.515 108 S HA 0.361 4.831 4.470 -0.000 0.000 0.231 108 S C 1.328 176.104 174.600 0.293 0.000 0.987 108 S CA 0.614 58.965 58.200 0.251 0.000 0.936 108 S CB -0.623 62.665 63.200 0.147 0.000 0.766 108 S HN 2.337 nan 8.310 nan 0.000 0.528 109 G N -0.369 108.552 108.800 0.201 0.000 2.730 109 G HA2 0.060 4.020 3.960 -0.000 0.000 0.686 109 G HA3 0.060 4.020 3.960 -0.000 0.000 0.686 109 G C -0.684 174.125 174.900 -0.151 0.000 1.343 109 G CA -0.532 44.377 45.100 -0.319 0.000 0.826 109 G HN 0.520 nan 8.290 nan 0.000 0.582 110 T N 1.058 115.502 114.554 -0.184 0.000 2.928 110 T HA 0.532 4.882 4.350 -0.000 0.000 0.296 110 T C -0.039 174.654 174.700 -0.011 0.000 1.000 110 T CA -0.630 61.458 62.100 -0.020 0.000 0.989 110 T CB 1.791 70.710 68.868 0.083 0.000 1.005 110 T HN 0.728 nan 8.240 nan 0.000 0.442 111 K N 2.978 123.380 120.400 0.004 0.000 2.248 111 K HA 0.581 4.901 4.320 -0.000 0.000 0.281 111 K C -0.924 175.718 176.600 0.070 0.000 1.054 111 K CA -0.498 55.806 56.287 0.029 0.000 0.903 111 K CB 0.602 33.111 32.500 0.015 0.000 1.077 111 K HN 0.329 nan 8.250 nan 0.000 0.474 112 V N 6.846 126.840 119.914 0.133 0.000 2.370 112 V HA 0.380 4.500 4.120 -0.000 0.000 0.283 112 V C -0.171 175.987 176.094 0.107 0.000 1.023 112 V CA -0.724 61.645 62.300 0.114 0.000 0.857 112 V CB 1.197 33.105 31.823 0.141 0.000 0.985 112 V HN 0.673 nan 8.190 nan 0.000 0.443 113 I N 5.418 126.025 120.570 0.062 0.000 2.389 113 I HA 0.493 4.663 4.170 -0.000 0.000 0.288 113 I C -0.470 175.672 176.117 0.042 0.000 0.999 113 I CA -0.767 60.568 61.300 0.057 0.000 1.129 113 I CB 1.917 39.942 38.000 0.040 0.000 1.288 113 I HN 0.354 nan 8.210 nan 0.000 0.444 114 V N 7.604 127.550 119.914 0.053 0.000 2.435 114 V HA 0.523 4.643 4.120 -0.000 0.000 0.290 114 V C 0.037 176.151 176.094 0.034 0.000 1.030 114 V CA -0.445 61.877 62.300 0.036 0.000 0.881 114 V CB 1.763 33.614 31.823 0.047 0.000 0.983 114 V HN 0.562 nan 8.190 nan 0.000 0.445 115 L N 0.000 121.235 121.223 0.020 0.000 2.949 115 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 115 L CA 0.000 54.852 54.840 0.019 0.000 0.813 115 L CB 0.000 42.065 42.059 0.011 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502