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 2ge8_1_C DATA FIRST_RESID 7 DATA SEQUENCE RRYCKRTIPP GYKVDQVFGP RTKGKEGNFG DDKMNEEGIK DGRVTAMLNL DATA SEQUENCE VPSSHACLFG SRVTPKLQPD GLHLKFEFTT VVPRDDPQFD NYVKICDQCV DATA SEQUENCE DGVGTRPKD 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.310 176.300 0.017 0.000 0.893 7 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 7 R CB 0.000 30.282 30.300 -0.029 0.000 0.687 8 R N 3.348 123.865 120.500 0.028 0.000 2.566 8 R HA -0.122 4.218 4.340 -0.001 0.000 0.273 8 R C 0.481 176.833 176.300 0.086 0.000 0.981 8 R CA 0.573 56.710 56.100 0.063 0.000 1.091 8 R CB 0.263 30.595 30.300 0.053 0.000 0.924 8 R HN 0.731 nan 8.270 nan 0.000 0.411 9 Y N 4.467 124.776 120.300 0.015 0.000 2.102 9 Y HA -0.378 4.172 4.550 -0.000 0.000 0.280 9 Y C 2.315 178.269 175.900 0.090 0.000 1.178 9 Y CA 2.108 60.230 58.100 0.037 0.000 1.146 9 Y CB -0.378 38.107 38.460 0.043 0.000 0.968 9 Y HN 0.821 nan 8.280 nan 0.000 0.504 10 C N 0.114 119.485 119.300 0.118 0.000 2.430 10 C HA 0.008 4.468 4.460 -0.001 0.000 0.288 10 C C 1.949 176.911 174.990 -0.047 0.000 1.448 10 C CA 0.632 59.666 59.018 0.026 0.000 1.784 10 C CB -0.864 26.929 27.740 0.089 0.000 1.776 10 C HN 0.385 nan 8.230 nan 0.000 0.547 11 K N 0.587 120.963 120.400 -0.040 0.000 2.358 11 K HA 0.216 4.536 4.320 -0.001 0.000 0.197 11 K C 0.681 177.249 176.600 -0.054 0.000 1.025 11 K CA -0.011 56.247 56.287 -0.048 0.000 1.104 11 K CB -0.056 32.423 32.500 -0.035 0.000 0.855 11 K HN 0.633 nan 8.250 nan 0.000 0.531 12 R N 1.490 121.942 120.500 -0.079 0.000 2.679 12 R HA 0.052 4.392 4.340 -0.001 0.000 0.268 12 R C 0.646 176.948 176.300 0.003 0.000 1.044 12 R CA 0.617 56.642 56.100 -0.125 0.000 1.105 12 R CB 0.365 30.466 30.300 -0.332 0.000 0.989 12 R HN 0.100 nan 8.270 nan 0.000 0.447 13 T N -1.414 113.094 114.554 -0.076 0.000 2.887 13 T HA 0.534 4.883 4.350 -0.001 0.000 0.292 13 T C 0.063 174.693 174.700 -0.117 0.000 1.087 13 T CA -0.939 61.159 62.100 -0.005 0.000 1.009 13 T CB 1.102 69.948 68.868 -0.037 0.000 1.203 13 T HN 0.374 nan 8.240 nan 0.000 0.518 14 I N 2.353 122.906 120.570 -0.028 0.000 2.291 14 I HA 0.328 4.498 4.170 -0.001 0.000 0.290 14 I C -2.280 173.766 176.117 -0.120 0.000 1.050 14 I CA -2.260 58.994 61.300 -0.078 0.000 1.245 14 I CB 0.777 38.825 38.000 0.081 0.000 1.405 14 I HN 0.437 nan 8.210 nan 0.000 0.478 15 P HA 0.115 nan 4.420 nan 0.000 0.269 15 P C -2.471 174.822 177.300 -0.013 0.000 1.217 15 P CA -0.836 62.106 63.100 -0.264 0.000 0.783 15 P CB -0.219 31.080 31.700 -0.669 0.000 0.898 16 P HA 0.121 nan 4.420 nan 0.000 0.271 16 P C 0.853 178.266 177.300 0.188 0.000 1.216 16 P CA 0.902 64.058 63.100 0.094 0.000 0.776 16 P CB 0.204 31.936 31.700 0.054 0.000 0.881 17 G N 0.501 109.392 108.800 0.152 0.000 2.176 17 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.253 17 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.253 17 G C -0.321 174.641 174.900 0.102 0.000 0.979 17 G CA -0.297 44.872 45.100 0.117 0.000 0.641 17 G HN 0.428 nan 8.290 nan 0.000 0.530 18 Y N 1.216 121.516 120.300 0.000 0.000 2.334 18 Y HA 0.583 5.132 4.550 -0.001 0.000 0.328 18 Y C 1.062 176.969 175.900 0.011 0.000 1.130 18 Y CA -0.647 57.451 58.100 -0.004 0.000 1.163 18 Y CB 1.041 39.489 38.460 -0.019 0.000 1.207 18 Y HN 0.012 nan 8.280 nan 0.000 0.471 19 K N 1.719 122.181 120.400 0.102 0.000 2.185 19 K HA 0.168 4.488 4.320 -0.001 0.000 0.271 19 K C 0.833 177.518 176.600 0.143 0.000 1.013 19 K CA -0.298 56.046 56.287 0.094 0.000 0.943 19 K CB 1.261 33.786 32.500 0.041 0.000 0.998 19 K HN 0.503 nan 8.250 nan 0.000 0.468 20 V N 1.998 122.002 119.914 0.150 0.000 2.317 20 V HA -0.316 3.803 4.120 -0.001 0.000 0.251 20 V C 1.817 178.023 176.094 0.186 0.000 1.065 20 V CA 2.402 64.826 62.300 0.206 0.000 1.049 20 V CB -0.760 31.191 31.823 0.214 0.000 0.651 20 V HN 0.905 nan 8.190 nan 0.000 0.450 21 D N -0.577 119.902 120.400 0.133 0.000 2.348 21 D HA -0.170 4.470 4.640 -0.001 0.000 0.216 21 D C 1.879 178.230 176.300 0.085 0.000 0.970 21 D CA 0.833 54.901 54.000 0.114 0.000 0.889 21 D CB -0.367 40.485 40.800 0.086 0.000 0.912 21 D HN 0.525 nan 8.370 nan 0.000 0.524 22 Q N -0.210 119.639 119.800 0.082 0.000 2.311 22 Q HA 0.046 4.386 4.340 -0.001 0.000 0.203 22 Q C 1.772 177.804 176.000 0.053 0.000 0.954 22 Q CA 0.676 56.529 55.803 0.083 0.000 0.885 22 Q CB 0.597 29.399 28.738 0.107 0.000 0.963 22 Q HN 0.264 nan 8.270 nan 0.000 0.471 23 V N -1.482 118.392 119.914 -0.067 0.000 2.788 23 V HA 0.024 4.144 4.120 -0.001 0.000 0.241 23 V C 0.923 176.679 176.094 -0.562 0.000 1.083 23 V CA 1.005 63.050 62.300 -0.425 0.000 1.103 23 V CB 0.051 31.392 31.823 -0.804 0.000 0.800 23 V HN 0.217 nan 8.190 nan 0.000 0.476 24 F N 0.513 120.529 119.950 0.110 0.000 2.688 24 F HA 0.643 5.170 4.527 -0.001 0.000 0.310 24 F C 1.255 177.167 175.800 0.186 0.000 1.098 24 F CA 0.406 58.506 58.000 0.167 0.000 1.228 24 F CB 0.656 39.706 39.000 0.084 0.000 1.042 24 F HN 0.278 nan 8.300 nan 0.000 0.557 25 G N 1.587 110.527 108.800 0.234 0.000 2.756 25 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.678 25 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.678 25 G C -2.890 172.099 174.900 0.147 0.000 1.349 25 G CA -1.391 43.810 45.100 0.168 0.000 0.847 25 G HN -0.046 nan 8.290 nan 0.000 0.548 26 P HA 0.221 nan 4.420 nan 0.000 0.269 26 P C -0.112 177.241 177.300 0.089 0.000 1.215 26 P CA -0.074 63.075 63.100 0.081 0.000 0.780 26 P CB 0.468 32.201 31.700 0.056 0.000 0.898 27 R N 1.026 121.570 120.500 0.074 0.000 2.490 27 R HA 0.393 4.732 4.340 -0.001 0.000 0.280 27 R C 0.858 177.188 176.300 0.049 0.000 1.077 27 R CA 0.093 56.233 56.100 0.067 0.000 1.065 27 R CB -0.117 30.209 30.300 0.045 0.000 1.003 27 R HN 0.596 nan 8.270 nan 0.000 0.470 28 T N -1.349 113.234 114.554 0.050 0.000 2.807 28 T HA 0.582 4.932 4.350 -0.001 0.000 0.277 28 T C -0.355 174.362 174.700 0.029 0.000 1.006 28 T CA -1.019 61.105 62.100 0.041 0.000 1.006 28 T CB 2.060 70.958 68.868 0.051 0.000 1.274 28 T HN 0.295 nan 8.240 nan 0.000 0.569 29 K N -0.106 120.309 120.400 0.025 0.000 2.426 29 K HA 0.554 4.874 4.320 -0.001 0.000 0.254 29 K C 0.595 177.210 176.600 0.025 0.000 0.936 29 K CA -0.499 55.799 56.287 0.019 0.000 0.801 29 K CB 1.590 34.096 32.500 0.010 0.000 1.139 29 K HN 1.136 nan 8.250 nan 0.000 0.424 30 G N 2.673 111.489 108.800 0.028 0.000 2.258 30 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.274 30 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.274 30 G C -0.223 174.699 174.900 0.037 0.000 1.021 30 G CA 0.893 46.011 45.100 0.031 0.000 0.798 30 G HN 0.532 nan 8.290 nan 0.000 0.507 31 K N -0.891 119.536 120.400 0.045 0.000 2.499 31 K HA 0.398 4.717 4.320 -0.001 0.000 0.277 31 K C -0.017 176.622 176.600 0.064 0.000 1.025 31 K CA -1.052 55.266 56.287 0.051 0.000 0.900 31 K CB 1.519 34.047 32.500 0.048 0.000 1.494 31 K HN 0.205 nan 8.250 nan 0.000 0.442 32 E N 0.192 120.433 120.200 0.069 0.000 2.568 32 E HA 0.000 4.350 4.350 -0.001 0.000 0.262 32 E C 0.400 177.058 176.600 0.096 0.000 0.961 32 E CA 1.337 57.787 56.400 0.084 0.000 0.945 32 E CB 0.058 29.812 29.700 0.090 0.000 0.924 32 E HN 0.792 nan 8.360 nan 0.000 0.467 33 G N 3.240 112.103 108.800 0.104 0.000 2.198 33 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.257 33 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.257 33 G C 0.382 175.349 174.900 0.111 0.000 1.042 33 G CA 0.385 45.558 45.100 0.122 0.000 0.791 33 G HN 0.680 nan 8.290 nan 0.000 0.502 34 N N -0.497 118.269 118.700 0.109 0.000 2.280 34 N HA 0.186 4.926 4.740 -0.001 0.000 0.192 34 N C 0.242 175.803 175.510 0.085 0.000 1.109 34 N CA -0.537 52.563 53.050 0.083 0.000 0.855 34 N CB 0.187 38.715 38.487 0.068 0.000 0.974 34 N HN 0.367 nan 8.380 nan 0.000 0.482 35 F N 1.490 121.446 119.950 0.010 0.000 2.391 35 F HA 0.576 5.102 4.527 -0.001 0.000 0.359 35 F C 0.545 176.353 175.800 0.014 0.000 1.122 35 F CA 0.280 58.282 58.000 0.003 0.000 1.120 35 F CB 0.770 39.760 39.000 -0.017 0.000 1.142 35 F HN 0.266 nan 8.300 nan 0.000 0.483 36 G N 4.700 113.304 108.800 -0.327 0.000 2.760 36 G HA2 0.192 4.151 3.960 -0.001 0.000 0.540 36 G HA3 0.192 4.151 3.960 -0.001 0.000 0.540 36 G C -1.782 173.035 174.900 -0.140 0.000 1.476 36 G CA -0.806 44.213 45.100 -0.134 0.000 0.949 36 G HN 0.805 nan 8.290 nan 0.000 0.633 37 D N 0.822 121.144 120.400 -0.130 0.000 2.506 37 D HA 0.524 5.163 4.640 -0.001 0.000 0.272 37 D C 0.817 177.097 176.300 -0.032 0.000 1.214 37 D CA -0.364 53.587 54.000 -0.082 0.000 1.067 37 D CB 0.725 41.473 40.800 -0.087 0.000 1.117 37 D HN 0.120 nan 8.370 nan 0.000 0.578 38 D N -1.023 119.364 120.400 -0.022 0.000 2.144 38 D HA -0.155 4.485 4.640 -0.001 0.000 0.199 38 D C 1.671 177.972 176.300 0.002 0.000 0.984 38 D CA 1.270 55.267 54.000 -0.005 0.000 0.834 38 D CB -0.148 40.648 40.800 -0.006 0.000 0.955 38 D HN 0.538 nan 8.370 nan 0.000 0.465 39 K N 0.217 120.615 120.400 -0.003 0.000 2.002 39 K HA -0.130 4.190 4.320 -0.001 0.000 0.209 39 K C 2.159 178.770 176.600 0.019 0.000 1.048 39 K CA 1.040 57.330 56.287 0.006 0.000 0.930 39 K CB -0.185 32.316 32.500 0.001 0.000 0.714 39 K HN 0.044 nan 8.250 nan 0.000 0.438 40 M N 1.288 120.900 119.600 0.020 0.000 2.080 40 M HA -0.243 4.237 4.480 -0.001 0.000 0.260 40 M C 2.097 178.436 176.300 0.064 0.000 1.068 40 M CA 1.872 57.201 55.300 0.049 0.000 1.109 40 M CB -0.438 32.196 32.600 0.057 0.000 1.342 40 M HN 0.329 nan 8.290 nan 0.000 0.405 41 N N 0.154 118.887 118.700 0.055 0.000 2.037 41 N HA -0.256 4.483 4.740 -0.001 0.000 0.196 41 N C 1.440 176.986 175.510 0.059 0.000 1.034 41 N CA 2.220 55.310 53.050 0.066 0.000 0.861 41 N CB -0.224 38.294 38.487 0.051 0.000 1.039 41 N HN 0.559 nan 8.380 nan 0.000 0.427 42 E N 0.144 120.367 120.200 0.039 0.000 2.051 42 E HA -0.160 4.190 4.350 -0.001 0.000 0.192 42 E C 1.633 178.254 176.600 0.035 0.000 0.991 42 E CA 1.108 57.525 56.400 0.028 0.000 0.799 42 E CB -0.070 29.640 29.700 0.017 0.000 0.748 42 E HN 0.552 nan 8.360 nan 0.000 0.449 43 E N 0.017 120.241 120.200 0.041 0.000 2.442 43 E HA 0.050 4.400 4.350 -0.001 0.000 0.195 43 E C 1.198 177.835 176.600 0.062 0.000 1.030 43 E CA 0.156 56.582 56.400 0.044 0.000 0.869 43 E CB 0.229 29.951 29.700 0.037 0.000 0.857 43 E HN 0.273 nan 8.360 nan 0.000 0.505 44 G N 2.579 111.427 108.800 0.079 0.000 2.684 44 G HA2 -0.420 3.539 3.960 -0.001 0.000 0.332 44 G HA3 -0.420 3.539 3.960 -0.001 0.000 0.332 44 G C 1.054 176.004 174.900 0.084 0.000 1.306 44 G CA 0.702 45.862 45.100 0.099 0.000 1.002 44 G HN 0.456 nan 8.290 nan 0.000 0.545 45 I N -0.811 119.806 120.570 0.078 0.000 2.756 45 I HA 0.021 4.190 4.170 -0.001 0.000 0.262 45 I C 2.277 178.423 176.117 0.048 0.000 1.225 45 I CA 2.129 63.465 61.300 0.059 0.000 1.472 45 I CB -0.322 37.706 38.000 0.046 0.000 1.094 45 I HN 0.221 nan 8.210 nan 0.000 0.454 46 K N 1.385 121.814 120.400 0.048 0.000 2.147 46 K HA -0.121 4.199 4.320 -0.001 0.000 0.205 46 K C 0.619 177.240 176.600 0.036 0.000 1.049 46 K CA 0.726 57.036 56.287 0.037 0.000 0.936 46 K CB -0.840 31.681 32.500 0.035 0.000 0.722 46 K HN 0.485 nan 8.250 nan 0.000 0.446 47 D N 0.319 120.745 120.400 0.045 0.000 2.450 47 D HA -0.010 4.629 4.640 -0.001 0.000 0.247 47 D C 1.008 177.336 176.300 0.046 0.000 1.162 47 D CA 0.265 54.291 54.000 0.045 0.000 0.879 47 D CB 1.075 41.908 40.800 0.055 0.000 1.163 47 D HN 0.188 nan 8.370 nan 0.000 0.472 48 G N 3.858 112.680 108.800 0.037 0.000 2.650 48 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.214 48 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.214 48 G C 1.492 176.420 174.900 0.046 0.000 1.136 48 G CA 0.004 45.124 45.100 0.034 0.000 0.789 48 G HN 0.500 nan 8.290 nan 0.000 0.536 49 R N -0.193 120.343 120.500 0.060 0.000 2.148 49 R HA 0.062 4.401 4.340 -0.001 0.000 0.223 49 R C 2.434 178.810 176.300 0.125 0.000 1.088 49 R CA 0.482 56.635 56.100 0.089 0.000 0.985 49 R CB -0.222 30.133 30.300 0.092 0.000 0.880 49 R HN 0.270 nan 8.270 nan 0.000 0.451 50 V N 0.535 120.514 119.914 0.109 0.000 2.261 50 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 50 V C 2.106 178.232 176.094 0.055 0.000 1.047 50 V CA 2.278 64.635 62.300 0.095 0.000 1.015 50 V CB -0.576 31.296 31.823 0.081 0.000 0.642 50 V HN 0.362 nan 8.190 nan 0.000 0.446 51 T N 0.449 115.032 114.554 0.048 0.000 2.665 51 T HA -0.243 4.107 4.350 -0.001 0.000 0.268 51 T C 2.014 176.745 174.700 0.052 0.000 1.035 51 T CA 1.850 63.971 62.100 0.035 0.000 1.151 51 T CB -0.495 68.391 68.868 0.029 0.000 0.862 51 T HN 0.585 nan 8.240 nan 0.000 0.438 52 A N 1.384 124.249 122.820 0.076 0.000 1.902 52 A HA -0.043 4.277 4.320 -0.001 0.000 0.217 52 A C 2.290 180.009 177.584 0.226 0.000 1.181 52 A CA 1.334 53.450 52.037 0.131 0.000 0.623 52 A CB -0.481 18.571 19.000 0.088 0.000 0.818 52 A HN 0.317 nan 8.150 nan 0.000 0.443 53 M N -0.511 119.177 119.600 0.146 0.000 2.254 53 M HA 0.065 4.545 4.480 -0.001 0.000 0.265 53 M C 2.038 178.298 176.300 -0.067 0.000 1.066 53 M CA 0.861 56.192 55.300 0.051 0.000 1.123 53 M CB -1.263 31.308 32.600 -0.049 0.000 1.388 53 M HN 0.385 nan 8.290 nan 0.000 0.425 54 L N 0.622 121.816 121.223 -0.049 0.000 2.137 54 L HA -0.284 4.056 4.340 -0.001 0.000 0.213 54 L C 1.870 178.697 176.870 -0.071 0.000 1.085 54 L CA 0.924 55.716 54.840 -0.081 0.000 0.760 54 L CB -0.903 41.123 42.059 -0.055 0.000 0.893 54 L HN 0.381 nan 8.230 nan 0.000 0.434 55 N N 0.093 118.785 118.700 -0.013 0.000 2.513 55 N HA -0.130 4.610 4.740 -0.001 0.000 0.187 55 N C 1.501 176.964 175.510 -0.078 0.000 1.056 55 N CA 1.101 54.149 53.050 -0.003 0.000 0.907 55 N CB -0.011 38.545 38.487 0.116 0.000 0.954 55 N HN 0.445 nan 8.380 nan 0.000 0.445 56 L N 0.120 121.252 121.223 -0.152 0.000 2.693 56 L HA 0.214 4.554 4.340 -0.001 0.000 0.235 56 L C 0.014 176.789 176.870 -0.158 0.000 1.127 56 L CA -0.053 54.667 54.840 -0.201 0.000 0.914 56 L CB 0.656 42.512 42.059 -0.338 0.000 1.193 56 L HN -0.193 nan 8.230 nan 0.000 0.502 57 V N 2.394 122.199 119.914 -0.182 0.000 2.461 57 V HA 0.225 4.344 4.120 -0.001 0.000 0.275 57 V C -1.741 174.171 176.094 -0.303 0.000 1.047 57 V CA -1.443 60.717 62.300 -0.234 0.000 0.955 57 V CB 0.977 32.661 31.823 -0.231 0.000 0.988 57 V HN 0.073 nan 8.190 nan 0.000 0.471 58 P HA 0.093 nan 4.420 nan 0.000 0.265 58 P C 0.158 177.205 177.300 -0.422 0.000 1.193 58 P CA 0.013 62.682 63.100 -0.719 0.000 0.765 58 P CB 0.437 31.261 31.700 -1.461 0.000 0.823 59 S N 1.735 117.264 115.700 -0.287 0.000 2.572 59 S HA -0.048 4.422 4.470 -0.001 0.000 0.262 59 S C 1.653 176.132 174.600 -0.201 0.000 1.375 59 S CA 0.238 58.317 58.200 -0.202 0.000 0.996 59 S CB -0.318 62.796 63.200 -0.145 0.000 0.892 59 S HN 0.591 nan 8.310 nan 0.000 0.562 60 S N -0.009 115.607 115.700 -0.140 0.000 2.382 60 S HA -0.213 4.256 4.470 -0.001 0.000 0.228 60 S C 1.610 176.203 174.600 -0.011 0.000 1.027 60 S CA 1.314 59.444 58.200 -0.116 0.000 0.991 60 S CB -1.294 61.865 63.200 -0.069 0.000 0.823 60 S HN 0.832 nan 8.310 nan 0.000 0.469 61 H N 1.617 120.646 119.070 -0.069 0.000 2.321 61 H HA 0.010 4.565 4.556 -0.001 0.000 0.300 61 H C 2.674 178.054 175.328 0.087 0.000 1.087 61 H CA 1.091 57.182 56.048 0.072 0.000 1.319 61 H CB -0.282 29.575 29.762 0.157 0.000 1.379 61 H HN 0.610 nan 8.280 nan 0.000 0.501 62 A N 0.330 123.227 122.820 0.129 0.000 1.930 62 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 62 A C 2.571 180.158 177.584 0.006 0.000 1.175 62 A CA 1.155 53.253 52.037 0.102 0.000 0.627 62 A CB -1.134 17.858 19.000 -0.013 0.000 0.815 62 A HN 0.584 nan 8.150 nan 0.000 0.443 63 C N -0.876 118.285 119.300 -0.231 0.000 2.429 63 C HA -0.027 4.433 4.460 -0.001 0.000 0.277 63 C C 2.498 177.444 174.990 -0.072 0.000 1.262 63 C CA 1.180 60.045 59.018 -0.256 0.000 1.733 63 C CB -1.333 26.130 27.740 -0.462 0.000 2.010 63 C HN 0.624 nan 8.230 nan 0.000 0.483 64 L N -0.932 120.177 121.223 -0.191 0.000 2.023 64 L HA 0.005 4.345 4.340 -0.001 0.000 0.205 64 L C 2.027 178.756 176.870 -0.235 0.000 1.073 64 L CA 1.935 56.601 54.840 -0.291 0.000 0.745 64 L CB -0.427 41.112 42.059 -0.866 0.000 0.900 64 L HN 0.345 nan 8.230 nan 0.000 0.435 65 F N -1.993 118.032 119.950 0.126 0.000 2.746 65 F HA 0.163 4.690 4.527 -0.001 0.000 0.297 65 F C 2.059 177.943 175.800 0.140 0.000 1.113 65 F CA 0.335 58.398 58.000 0.106 0.000 1.367 65 F CB 0.130 39.163 39.000 0.056 0.000 1.111 65 F HN 0.020 nan 8.300 nan 0.000 0.590 66 G N -0.732 108.285 108.800 0.362 0.000 2.608 66 G HA2 0.012 3.972 3.960 -0.001 0.000 0.210 66 G HA3 0.012 3.972 3.960 -0.001 0.000 0.210 66 G C 0.758 175.810 174.900 0.253 0.000 1.139 66 G CA 0.013 45.334 45.100 0.368 0.000 0.812 66 G HN 0.116 nan 8.290 nan 0.000 0.529 67 S N -0.267 115.655 115.700 0.369 0.000 2.596 67 S HA 0.327 4.797 4.470 -0.001 0.000 0.260 67 S C 0.340 175.019 174.600 0.132 0.000 1.336 67 S CA -0.473 57.887 58.200 0.267 0.000 0.993 67 S CB 1.181 64.619 63.200 0.397 0.000 0.923 67 S HN 0.370 nan 8.310 nan 0.000 0.567 68 R N 1.310 121.858 120.500 0.079 0.000 2.202 68 R HA 0.401 4.740 4.340 -0.001 0.000 0.334 68 R C -1.504 174.813 176.300 0.028 0.000 1.036 68 R CA -0.280 55.845 56.100 0.042 0.000 0.878 68 R CB 0.181 30.488 30.300 0.013 0.000 1.067 68 R HN 0.388 nan 8.270 nan 0.000 0.457 69 V N 4.220 124.126 119.914 -0.013 0.000 2.394 69 V HA 0.342 4.461 4.120 -0.001 0.000 0.282 69 V C -0.253 175.766 176.094 -0.125 0.000 1.031 69 V CA -0.475 61.746 62.300 -0.132 0.000 0.881 69 V CB 1.842 33.569 31.823 -0.161 0.000 0.982 69 V HN 0.821 nan 8.190 nan 0.000 0.451 70 T N 6.955 121.412 114.554 -0.162 0.000 2.963 70 T HA 0.402 4.752 4.350 -0.001 0.000 0.328 70 T C -2.748 171.883 174.700 -0.116 0.000 1.048 70 T CA -1.000 61.038 62.100 -0.104 0.000 1.033 70 T CB 1.701 70.531 68.868 -0.062 0.000 1.010 70 T HN 0.501 nan 8.240 nan 0.000 0.469 71 P HA 0.526 nan 4.420 nan 0.000 0.288 71 P C -0.910 176.370 177.300 -0.033 0.000 1.267 71 P CA -0.756 62.301 63.100 -0.072 0.000 0.815 71 P CB 1.340 33.000 31.700 -0.066 0.000 0.989 72 K N 2.440 122.839 120.400 -0.001 0.000 2.581 72 K HA 0.394 4.714 4.320 -0.001 0.000 0.249 72 K C -0.803 175.796 176.600 -0.002 0.000 0.966 72 K CA -0.626 55.654 56.287 -0.012 0.000 0.811 72 K CB 1.532 34.013 32.500 -0.033 0.000 1.223 72 K HN 0.431 nan 8.250 nan 0.000 0.438 73 L N 4.557 125.770 121.223 -0.016 0.000 2.313 73 L HA 0.224 4.564 4.340 -0.001 0.000 0.282 73 L C 0.143 176.986 176.870 -0.045 0.000 1.092 73 L CA -0.092 54.744 54.840 -0.007 0.000 0.831 73 L CB 0.735 42.790 42.059 -0.006 0.000 1.159 73 L HN 0.486 nan 8.230 nan 0.000 0.442 74 Q N 3.789 123.562 119.800 -0.046 0.000 2.552 74 Q HA 0.393 4.732 4.340 -0.001 0.000 0.289 74 Q C -1.832 174.153 176.000 -0.026 0.000 1.097 74 Q CA -1.833 53.909 55.803 -0.101 0.000 0.812 74 Q CB 1.031 29.596 28.738 -0.288 0.000 1.460 74 Q HN 0.231 nan 8.270 nan 0.000 0.452 75 P HA -0.116 nan 4.420 nan 0.000 0.222 75 P C 0.368 177.683 177.300 0.024 0.000 1.147 75 P CA 1.238 64.337 63.100 -0.001 0.000 0.790 75 P CB 0.244 31.939 31.700 -0.008 0.000 0.780 76 D N -1.718 118.714 120.400 0.053 0.000 2.339 76 D HA 0.233 4.873 4.640 -0.001 0.000 0.217 76 D C 1.056 177.413 176.300 0.095 0.000 1.050 76 D CA 0.263 54.310 54.000 0.078 0.000 0.856 76 D CB -0.006 40.853 40.800 0.098 0.000 0.922 76 D HN 0.192 nan 8.370 nan 0.000 0.518 77 G N -0.337 108.533 108.800 0.116 0.000 2.340 77 G HA2 0.176 4.136 3.960 -0.001 0.000 0.282 77 G HA3 0.176 4.136 3.960 -0.001 0.000 0.282 77 G C -1.958 173.045 174.900 0.171 0.000 1.312 77 G CA -0.584 44.580 45.100 0.107 0.000 0.942 77 G HN 0.303 nan 8.290 nan 0.000 0.495 78 L N 1.653 122.945 121.223 0.115 0.000 2.278 78 L HA 0.544 4.883 4.340 -0.001 0.000 0.287 78 L C 0.143 177.086 176.870 0.122 0.000 1.072 78 L CA -0.430 54.478 54.840 0.112 0.000 0.819 78 L CB -0.058 42.026 42.059 0.043 0.000 1.176 78 L HN 0.569 nan 8.230 nan 0.000 0.435 79 H N 6.829 125.884 119.070 -0.026 0.000 2.705 79 H HA 0.259 4.815 4.556 -0.000 0.000 0.291 79 H C -0.726 174.561 175.328 -0.068 0.000 1.085 79 H CA -0.544 55.486 56.048 -0.030 0.000 1.357 79 H CB 1.360 31.107 29.762 -0.025 0.000 1.419 79 H HN 0.498 nan 8.280 nan 0.000 0.462 80 L N 4.942 126.141 121.223 -0.041 0.000 2.295 80 L HA 0.257 4.596 4.340 -0.001 0.000 0.281 80 L C -0.268 176.424 176.870 -0.296 0.000 1.018 80 L CA -0.564 54.159 54.840 -0.196 0.000 0.841 80 L CB 0.854 42.779 42.059 -0.223 0.000 1.218 80 L HN 0.438 nan 8.230 nan 0.000 0.424 81 K N 4.732 124.963 120.400 -0.282 0.000 2.211 81 K HA 0.419 4.738 4.320 -0.001 0.000 0.275 81 K C -1.402 175.000 176.600 -0.329 0.000 1.024 81 K CA -0.424 55.758 56.287 -0.176 0.000 0.887 81 K CB 0.810 33.284 32.500 -0.044 0.000 1.084 81 K HN 0.276 nan 8.250 nan 0.000 0.463 82 F N 3.123 123.088 119.950 0.026 0.000 2.388 82 F HA 0.268 4.795 4.527 -0.000 0.000 0.358 82 F C -0.024 175.811 175.800 0.060 0.000 1.122 82 F CA -0.725 57.298 58.000 0.039 0.000 1.056 82 F CB 1.403 40.420 39.000 0.029 0.000 1.155 82 F HN 0.432 nan 8.300 nan 0.000 0.461 83 E N 4.031 124.352 120.200 0.201 0.000 2.035 83 E HA 0.236 4.585 4.350 -0.001 0.000 0.271 83 E C -1.303 175.396 176.600 0.166 0.000 0.953 83 E CA -0.470 56.019 56.400 0.148 0.000 0.777 83 E CB 1.068 30.809 29.700 0.068 0.000 1.104 83 E HN 0.477 nan 8.360 nan 0.000 0.408 84 F N 2.346 122.328 119.950 0.055 0.000 2.426 84 F HA 0.292 4.819 4.527 -0.001 0.000 0.348 84 F C -0.426 175.376 175.800 0.003 0.000 1.124 84 F CA -0.482 57.535 58.000 0.028 0.000 1.008 84 F CB 1.389 40.392 39.000 0.005 0.000 1.139 84 F HN 0.099 nan 8.300 nan 0.000 0.452 85 T N 4.419 118.627 114.554 -0.576 0.000 2.770 85 T HA 0.242 4.592 4.350 -0.001 0.000 0.297 85 T C -0.176 174.288 174.700 -0.393 0.000 0.997 85 T CA -0.450 61.458 62.100 -0.320 0.000 0.949 85 T CB 0.767 69.509 68.868 -0.211 0.000 0.941 85 T HN 0.528 nan 8.240 nan 0.000 0.457 86 T N 3.390 117.923 114.554 -0.034 0.000 2.832 86 T HA 0.380 4.730 4.350 -0.001 0.000 0.296 86 T C 0.207 174.902 174.700 -0.008 0.000 0.968 86 T CA -0.418 61.720 62.100 0.064 0.000 1.107 86 T CB 0.647 69.598 68.868 0.140 0.000 0.916 86 T HN 0.300 nan 8.240 nan 0.000 0.517 87 V N 4.671 124.581 119.914 -0.007 0.000 2.357 87 V HA 0.309 4.429 4.120 -0.001 0.000 0.284 87 V C 0.003 176.117 176.094 0.034 0.000 1.018 87 V CA -0.803 61.503 62.300 0.010 0.000 0.841 87 V CB 1.605 33.426 31.823 -0.004 0.000 0.991 87 V HN 0.696 nan 8.190 nan 0.000 0.437 88 V N 7.552 127.511 119.914 0.075 0.000 2.348 88 V HA 0.311 4.430 4.120 -0.001 0.000 0.270 88 V C -2.014 174.179 176.094 0.165 0.000 1.037 88 V CA -1.689 60.697 62.300 0.143 0.000 0.872 88 V CB 1.014 32.975 31.823 0.230 0.000 1.002 88 V HN 0.757 nan 8.190 nan 0.000 0.464 89 P HA 0.211 nan 4.420 nan 0.000 0.267 89 P C 0.985 178.127 177.300 -0.263 0.000 1.200 89 P CA -0.232 62.833 63.100 -0.058 0.000 0.772 89 P CB 0.619 32.299 31.700 -0.035 0.000 0.855 90 R N 1.734 121.932 120.500 -0.503 0.000 2.103 90 R HA -0.190 4.150 4.340 -0.001 0.000 0.242 90 R C 0.839 176.788 176.300 -0.585 0.000 1.142 90 R CA 2.174 57.666 56.100 -1.014 0.000 0.960 90 R CB -0.780 29.118 30.300 -0.671 0.000 0.858 90 R HN 0.632 nan 8.270 nan 0.000 0.439 91 D N 0.523 120.769 120.400 -0.256 0.000 2.378 91 D HA -0.070 4.570 4.640 -0.001 0.000 0.227 91 D C 0.312 176.602 176.300 -0.016 0.000 1.012 91 D CA 0.328 54.265 54.000 -0.104 0.000 0.905 91 D CB -0.202 40.559 40.800 -0.066 0.000 0.895 91 D HN 0.061 nan 8.370 nan 0.000 0.532 92 D N 0.767 121.183 120.400 0.027 0.000 2.493 92 D HA -0.023 4.617 4.640 -0.001 0.000 0.240 92 D C -1.356 175.027 176.300 0.139 0.000 1.142 92 D CA -1.400 52.676 54.000 0.127 0.000 0.872 92 D CB 1.392 42.339 40.800 0.246 0.000 1.173 92 D HN -0.060 nan 8.370 nan 0.000 0.467 93 P HA -0.095 nan 4.420 nan 0.000 0.221 93 P C 0.722 178.048 177.300 0.043 0.000 1.145 93 P CA 0.874 64.010 63.100 0.060 0.000 0.795 93 P CB 0.339 32.058 31.700 0.032 0.000 0.775 94 Q N -2.520 117.302 119.800 0.036 0.000 2.280 94 Q HA 0.141 4.481 4.340 -0.001 0.000 0.201 94 Q C 1.347 177.309 176.000 -0.062 0.000 0.890 94 Q CA -0.172 55.535 55.803 -0.160 0.000 0.947 94 Q CB -0.587 27.893 28.738 -0.431 0.000 1.081 94 Q HN 0.292 nan 8.270 nan 0.000 0.502 95 F N 2.085 122.060 119.950 0.041 0.000 2.095 95 F HA -0.218 4.309 4.527 -0.001 0.000 0.298 95 F C 1.255 177.111 175.800 0.094 0.000 1.104 95 F CA 1.683 59.768 58.000 0.143 0.000 1.232 95 F CB 0.275 39.337 39.000 0.104 0.000 0.987 95 F HN 0.026 nan 8.300 nan 0.000 0.475 96 D N -0.068 120.320 120.400 -0.020 0.000 2.097 96 D HA -0.223 4.417 4.640 -0.001 0.000 0.197 96 D C 2.109 178.314 176.300 -0.157 0.000 0.984 96 D CA 1.411 55.323 54.000 -0.146 0.000 0.826 96 D CB -0.945 39.852 40.800 -0.006 0.000 0.973 96 D HN 0.465 nan 8.370 nan 0.000 0.460 97 N N -0.535 118.078 118.700 -0.145 0.000 2.094 97 N HA -0.207 4.532 4.740 -0.001 0.000 0.191 97 N C 1.858 177.294 175.510 -0.123 0.000 1.023 97 N CA 0.977 53.925 53.050 -0.169 0.000 0.857 97 N CB -0.053 38.277 38.487 -0.261 0.000 1.013 97 N HN 0.277 nan 8.380 nan 0.000 0.426 98 Y N 0.505 120.756 120.300 -0.080 0.000 2.109 98 Y HA -0.162 4.388 4.550 -0.001 0.000 0.285 98 Y C 2.602 178.443 175.900 -0.098 0.000 1.131 98 Y CA 0.748 58.810 58.100 -0.063 0.000 1.121 98 Y CB -0.284 38.150 38.460 -0.043 0.000 0.987 98 Y HN -0.094 nan 8.280 nan 0.000 0.495 99 V N 0.700 120.573 119.914 -0.068 0.000 2.324 99 V HA -0.380 3.739 4.120 -0.001 0.000 0.250 99 V C 2.267 178.321 176.094 -0.066 0.000 1.060 99 V CA 2.205 64.418 62.300 -0.146 0.000 1.042 99 V CB -0.627 30.975 31.823 -0.368 0.000 0.650 99 V HN 0.359 nan 8.190 nan 0.000 0.450 100 K N 0.094 120.454 120.400 -0.067 0.000 2.026 100 K HA -0.157 4.162 4.320 -0.001 0.000 0.208 100 K C 2.109 178.704 176.600 -0.009 0.000 1.048 100 K CA 1.883 58.146 56.287 -0.041 0.000 0.929 100 K CB -0.256 32.217 32.500 -0.045 0.000 0.713 100 K HN 0.459 nan 8.250 nan 0.000 0.439 101 I N 0.888 121.481 120.570 0.037 0.000 2.264 101 I HA -0.360 3.809 4.170 -0.001 0.000 0.248 101 I C 2.528 178.683 176.117 0.063 0.000 1.111 101 I CA 0.880 62.228 61.300 0.079 0.000 1.382 101 I CB -0.431 37.682 38.000 0.188 0.000 1.060 101 I HN 0.321 nan 8.210 nan 0.000 0.418 102 C N 0.594 119.958 119.300 0.107 0.000 2.446 102 C HA -0.150 4.310 4.460 -0.001 0.000 0.277 102 C C 2.517 177.488 174.990 -0.032 0.000 1.275 102 C CA 0.715 59.789 59.018 0.093 0.000 1.727 102 C CB -0.936 26.880 27.740 0.126 0.000 2.010 102 C HN 0.517 nan 8.230 nan 0.000 0.486 103 D N 0.349 120.732 120.400 -0.028 0.000 2.123 103 D HA -0.148 4.492 4.640 -0.001 0.000 0.196 103 D C 2.296 178.552 176.300 -0.073 0.000 0.992 103 D CA 1.400 55.374 54.000 -0.045 0.000 0.833 103 D CB -0.452 40.325 40.800 -0.037 0.000 0.954 103 D HN 0.640 nan 8.370 nan 0.000 0.455 104 Q N -0.637 119.112 119.800 -0.085 0.000 2.049 104 Q HA -0.062 4.278 4.340 -0.001 0.000 0.198 104 Q C 2.372 178.262 176.000 -0.184 0.000 0.971 104 Q CA 1.117 56.857 55.803 -0.106 0.000 0.833 104 Q CB 0.020 28.709 28.738 -0.083 0.000 0.896 104 Q HN 0.302 nan 8.270 nan 0.000 0.434 105 C N -0.316 118.789 119.300 -0.324 0.000 2.527 105 C HA 0.162 4.622 4.460 -0.001 0.000 0.280 105 C C 1.009 175.599 174.990 -0.666 0.000 1.353 105 C CA -0.593 58.064 59.018 -0.602 0.000 1.749 105 C CB 0.261 27.360 27.740 -1.067 0.000 2.088 105 C HN 0.147 nan 8.230 nan 0.000 0.508 106 V N 3.391 122.998 119.914 -0.513 0.000 2.485 106 V HA 0.105 4.224 4.120 -0.001 0.000 0.287 106 V C 0.141 176.157 176.094 -0.130 0.000 1.022 106 V CA 0.956 63.115 62.300 -0.235 0.000 1.067 106 V CB -0.069 31.741 31.823 -0.022 0.000 0.967 106 V HN 0.575 nan 8.190 nan 0.000 0.479 107 D N 3.884 124.235 120.400 -0.081 0.000 2.811 107 D HA -0.175 4.465 4.640 -0.001 0.000 0.231 107 D C 1.339 177.598 176.300 -0.069 0.000 1.157 107 D CA 1.318 55.289 54.000 -0.048 0.000 0.716 107 D CB -1.082 39.704 40.800 -0.022 0.000 1.077 107 D HN 0.859 nan 8.370 nan 0.000 0.428 108 G N -0.385 108.347 108.800 -0.113 0.000 3.042 108 G HA2 0.158 4.118 3.960 -0.001 0.000 0.212 108 G HA3 0.158 4.118 3.960 -0.001 0.000 0.212 108 G C 0.715 175.572 174.900 -0.070 0.000 1.166 108 G CA 0.258 45.293 45.100 -0.108 0.000 0.767 108 G HN 0.412 nan 8.290 nan 0.000 0.546 109 V N 0.895 120.780 119.914 -0.049 0.000 2.584 109 V HA 0.383 4.502 4.120 -0.001 0.000 0.303 109 V C 1.449 177.532 176.094 -0.019 0.000 1.035 109 V CA 1.868 64.154 62.300 -0.024 0.000 1.172 109 V CB 0.293 32.113 31.823 -0.006 0.000 0.896 109 V HN 1.089 nan 8.190 nan 0.000 0.486 110 G N 3.654 112.445 108.800 -0.016 0.000 2.179 110 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.220 110 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.220 110 G C 0.284 175.174 174.900 -0.016 0.000 0.990 110 G CA 0.538 45.631 45.100 -0.012 0.000 0.646 110 G HN 1.803 nan 8.290 nan 0.000 0.517 111 T N -1.785 112.755 114.554 -0.024 0.000 2.907 111 T HA 0.824 5.174 4.350 -0.001 0.000 0.292 111 T C -0.293 174.390 174.700 -0.028 0.000 1.043 111 T CA -0.696 61.389 62.100 -0.026 0.000 1.003 111 T CB 2.484 71.331 68.868 -0.034 0.000 1.084 111 T HN 0.561 nan 8.240 nan 0.000 0.483 112 R N 1.803 122.290 120.500 -0.023 0.000 2.888 112 R HA 0.582 4.922 4.340 -0.001 0.000 0.266 112 R C -2.156 174.132 176.300 -0.021 0.000 1.020 112 R CA -2.103 53.984 56.100 -0.021 0.000 0.963 112 R CB 1.334 31.626 30.300 -0.013 0.000 1.197 112 R HN 0.428 nan 8.270 nan 0.000 0.481 113 P HA 0.070 nan 4.420 nan 0.000 0.196 113 P C -0.119 177.173 177.300 -0.013 0.000 1.166 113 P CA 0.318 63.407 63.100 -0.018 0.000 0.854 113 P CB 0.152 31.841 31.700 -0.018 0.000 0.701 114 K N -0.909 119.485 120.400 -0.010 0.000 3.076 114 K HA -0.215 4.105 4.320 -0.001 0.000 0.291 114 K C 0.027 176.622 176.600 -0.008 0.000 1.118 114 K CA 1.022 57.304 56.287 -0.007 0.000 0.866 114 K CB -1.801 30.696 32.500 -0.006 0.000 1.216 114 K HN 0.238 nan 8.250 nan 0.000 0.444 115 D N 0.000 120.393 120.400 -0.011 0.000 6.856 115 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 115 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 115 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 115 D HN 0.000 nan 8.370 nan 0.000 0.683