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 2eir_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDKIIHLTDD SFDTDVLKAD GAILVDFWAE WCGPCKMIAP ILDEIADEYQ DATA SEQUENCE GKLTVAKLNI DQNPGTAPKY GIRGIPTLLL FKNGEVAATK VGALSKGQLK DATA SEQUENCE CFLDCNL 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.576 174.600 -0.040 0.000 1.055 1 S CA 0.000 58.165 58.200 -0.058 0.000 1.107 1 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 2 D N 2.208 122.589 120.400 -0.031 0.000 2.277 2 D HA -0.029 4.612 4.640 0.001 0.000 0.208 2 D C 1.101 177.389 176.300 -0.020 0.000 0.962 2 D CA 0.458 54.445 54.000 -0.023 0.000 0.865 2 D CB -0.211 40.577 40.800 -0.019 0.000 0.939 2 D HN 0.533 nan 8.370 nan 0.000 0.510 3 K N 0.114 120.500 120.400 -0.023 0.000 2.446 3 K HA 0.306 4.626 4.320 0.001 0.000 0.203 3 K C 0.091 176.676 176.600 -0.026 0.000 1.027 3 K CA -0.109 56.166 56.287 -0.020 0.000 1.166 3 K CB 0.918 33.410 32.500 -0.014 0.000 0.869 3 K HN 0.183 nan 8.250 nan 0.000 0.504 4 I N 1.761 122.313 120.570 -0.031 0.000 2.382 4 I HA 0.235 4.406 4.170 0.001 0.000 0.286 4 I C -0.051 176.059 176.117 -0.013 0.000 1.002 4 I CA -0.789 60.488 61.300 -0.039 0.000 1.135 4 I CB 1.652 39.609 38.000 -0.071 0.000 1.288 4 I HN -0.066 nan 8.210 nan 0.000 0.448 5 I N 5.664 126.223 120.570 -0.020 0.000 2.598 5 I HA -0.040 4.131 4.170 0.001 0.000 0.284 5 I C 0.678 176.817 176.117 0.037 0.000 1.140 5 I CA 0.235 61.535 61.300 -0.000 0.000 1.420 5 I CB 0.092 38.066 38.000 -0.043 0.000 1.387 5 I HN 0.547 nan 8.210 nan 0.000 0.553 6 H N 7.967 127.029 119.070 -0.013 0.000 2.782 6 H HA 0.354 4.911 4.556 0.002 0.000 0.285 6 H C -0.817 174.523 175.328 0.020 0.000 1.093 6 H CA -0.562 55.501 56.048 0.024 0.000 1.410 6 H CB 0.609 30.393 29.762 0.036 0.000 1.439 6 H HN 0.446 nan 8.280 nan 0.000 0.469 7 L N 4.312 125.392 121.223 -0.238 0.000 2.360 7 L HA 0.319 4.660 4.340 0.001 0.000 0.271 7 L C 0.793 177.559 176.870 -0.173 0.000 1.057 7 L CA -0.616 54.141 54.840 -0.138 0.000 0.803 7 L CB 1.833 43.854 42.059 -0.064 0.000 1.207 7 L HN 0.635 nan 8.230 nan 0.000 0.445 8 T N -4.034 110.511 114.554 -0.015 0.000 2.907 8 T HA 0.266 4.617 4.350 0.001 0.000 0.290 8 T C 0.416 175.172 174.700 0.094 0.000 1.066 8 T CA -0.815 61.296 62.100 0.018 0.000 1.012 8 T CB 1.801 70.695 68.868 0.045 0.000 1.184 8 T HN 0.460 nan 8.240 nan 0.000 0.522 9 D N 0.674 121.113 120.400 0.066 0.000 2.133 9 D HA -0.130 4.511 4.640 0.001 0.000 0.195 9 D C 1.356 177.717 176.300 0.102 0.000 0.997 9 D CA 1.507 55.547 54.000 0.066 0.000 0.840 9 D CB -0.066 40.752 40.800 0.029 0.000 0.947 9 D HN 0.591 nan 8.370 nan 0.000 0.452 10 D N -0.200 120.250 120.400 0.083 0.000 2.149 10 D HA -0.090 4.551 4.640 0.001 0.000 0.201 10 D C 2.101 178.456 176.300 0.091 0.000 0.972 10 D CA 0.945 54.992 54.000 0.078 0.000 0.835 10 D CB -0.292 40.541 40.800 0.056 0.000 0.966 10 D HN 0.183 nan 8.370 nan 0.000 0.476 11 S N -0.463 115.291 115.700 0.091 0.000 2.522 11 S HA -0.081 4.390 4.470 0.001 0.000 0.227 11 S C 1.848 176.486 174.600 0.064 0.000 0.986 11 S CA -0.112 58.126 58.200 0.063 0.000 0.929 11 S CB -0.511 62.713 63.200 0.041 0.000 0.769 11 S HN 0.148 nan 8.310 nan 0.000 0.529 12 F N 2.800 122.735 119.950 -0.025 0.000 2.102 12 F HA -0.054 4.474 4.527 0.001 0.000 0.298 12 F C 2.102 177.870 175.800 -0.053 0.000 1.105 12 F CA 1.971 59.943 58.000 -0.046 0.000 1.239 12 F CB -0.610 38.390 39.000 0.000 0.000 0.991 12 F HN 0.304 nan 8.300 nan 0.000 0.474 13 D N -0.885 119.637 120.400 0.204 0.000 2.133 13 D HA -0.188 4.453 4.640 0.001 0.000 0.195 13 D C 2.026 178.309 176.300 -0.027 0.000 0.997 13 D CA 2.113 56.177 54.000 0.106 0.000 0.840 13 D CB -0.236 40.632 40.800 0.114 0.000 0.947 13 D HN 0.281 nan 8.370 nan 0.000 0.452 14 T N -0.354 114.178 114.554 -0.036 0.000 2.809 14 T HA -0.074 4.277 4.350 0.001 0.000 0.260 14 T C 1.186 175.813 174.700 -0.122 0.000 1.039 14 T CA 1.260 63.325 62.100 -0.058 0.000 1.141 14 T CB -0.256 68.595 68.868 -0.029 0.000 0.869 14 T HN 0.151 nan 8.240 nan 0.000 0.437 15 D N 0.482 120.776 120.400 -0.176 0.000 2.149 15 D HA 0.017 4.658 4.640 0.001 0.000 0.201 15 D C 2.043 178.139 176.300 -0.340 0.000 0.972 15 D CA 0.674 54.541 54.000 -0.221 0.000 0.835 15 D CB -0.055 40.617 40.800 -0.213 0.000 0.966 15 D HN 0.261 nan 8.370 nan 0.000 0.476 16 V N 0.245 119.828 119.914 -0.551 0.000 2.939 16 V HA 0.035 4.155 4.120 0.001 0.000 0.228 16 V C 2.479 178.264 176.094 -0.514 0.000 1.162 16 V CA 0.062 61.920 62.300 -0.737 0.000 1.222 16 V CB -0.440 30.481 31.823 -1.504 0.000 1.053 16 V HN 0.044 nan 8.190 nan 0.000 0.504 17 L N 0.084 121.043 121.223 -0.440 0.000 2.189 17 L HA -0.190 4.151 4.340 0.001 0.000 0.214 17 L C 2.161 178.999 176.870 -0.053 0.000 1.097 17 L CA 1.750 56.514 54.840 -0.126 0.000 0.764 17 L CB -0.528 41.562 42.059 0.051 0.000 0.900 17 L HN 0.351 nan 8.230 nan 0.000 0.436 18 K N -0.491 119.859 120.400 -0.084 0.000 2.358 18 K HA 0.245 4.566 4.320 0.001 0.000 0.197 18 K C 0.641 177.210 176.600 -0.052 0.000 1.025 18 K CA -0.214 56.047 56.287 -0.044 0.000 1.104 18 K CB 0.592 33.072 32.500 -0.033 0.000 0.855 18 K HN 0.148 nan 8.250 nan 0.000 0.531 19 A N 1.790 124.558 122.820 -0.088 0.000 2.407 19 A HA 0.093 4.413 4.320 0.001 0.000 0.248 19 A C -0.411 177.152 177.584 -0.035 0.000 1.082 19 A CA -0.102 51.892 52.037 -0.073 0.000 0.785 19 A CB 0.269 19.202 19.000 -0.111 0.000 1.020 19 A HN 0.082 nan 8.150 nan 0.000 0.489 20 D N 0.456 120.843 120.400 -0.023 0.000 2.229 20 D HA 0.525 5.166 4.640 0.001 0.000 0.249 20 D C 0.901 177.198 176.300 -0.003 0.000 1.027 20 D CA 1.275 55.271 54.000 -0.006 0.000 0.923 20 D CB 1.379 42.176 40.800 -0.004 0.000 1.174 20 D HN 1.137 nan 8.370 nan 0.000 0.443 21 G N 0.393 109.198 108.800 0.008 0.000 2.698 21 G HA2 0.114 4.074 3.960 0.001 0.000 0.233 21 G HA3 0.114 4.074 3.960 0.001 0.000 0.233 21 G C -0.433 174.479 174.900 0.019 0.000 1.352 21 G CA -0.233 44.874 45.100 0.012 0.000 0.879 21 G HN 0.786 nan 8.290 nan 0.000 0.567 22 A N -0.425 122.408 122.820 0.020 0.000 2.301 22 A HA 0.748 5.069 4.320 0.001 0.000 0.312 22 A C 0.068 177.668 177.584 0.026 0.000 1.182 22 A CA -0.445 51.611 52.037 0.032 0.000 0.826 22 A CB 0.592 19.602 19.000 0.018 0.000 1.134 22 A HN 1.139 nan 8.150 nan 0.000 0.501 23 I N 2.523 123.127 120.570 0.056 0.000 2.498 23 I HA 0.313 4.484 4.170 0.001 0.000 0.290 23 I C -1.004 175.171 176.117 0.098 0.000 1.032 23 I CA -0.547 60.772 61.300 0.032 0.000 1.073 23 I CB 1.545 39.514 38.000 -0.052 0.000 1.251 23 I HN 0.574 nan 8.210 nan 0.000 0.426 24 L N 7.639 128.893 121.223 0.051 0.000 2.283 24 L HA 0.462 4.803 4.340 0.001 0.000 0.281 24 L C -0.668 176.231 176.870 0.049 0.000 1.033 24 L CA -0.299 54.591 54.840 0.082 0.000 0.848 24 L CB 1.158 43.242 42.059 0.041 0.000 1.226 24 L HN 0.316 nan 8.230 nan 0.000 0.429 25 V N 3.961 123.940 119.914 0.109 0.000 2.383 25 V HA 0.306 4.426 4.120 0.001 0.000 0.275 25 V C -0.312 175.756 176.094 -0.043 0.000 1.036 25 V CA -0.580 61.710 62.300 -0.017 0.000 0.889 25 V CB 1.358 33.185 31.823 0.007 0.000 0.985 25 V HN 0.708 nan 8.190 nan 0.000 0.459 26 D N 4.205 124.532 120.400 -0.122 0.000 2.329 26 D HA 0.375 5.016 4.640 0.001 0.000 0.232 26 D C -0.832 175.442 176.300 -0.042 0.000 1.088 26 D CA -0.248 53.731 54.000 -0.035 0.000 0.835 26 D CB 0.646 41.403 40.800 -0.072 0.000 1.078 26 D HN 0.260 nan 8.370 nan 0.000 0.495 27 F N 5.210 125.256 119.950 0.160 0.000 2.411 27 F HA 0.485 5.013 4.527 0.002 0.000 0.350 27 F C 0.105 176.016 175.800 0.186 0.000 1.114 27 F CA -0.385 57.711 58.000 0.161 0.000 1.135 27 F CB 0.727 39.774 39.000 0.078 0.000 1.120 27 F HN 0.332 nan 8.300 nan 0.000 0.495 28 W N 2.355 123.668 121.300 0.021 0.000 3.005 28 W HA 0.844 5.504 4.660 0.001 0.000 0.343 28 W C -2.201 174.175 176.519 -0.238 0.000 1.243 28 W CA -1.779 55.488 57.345 -0.129 0.000 1.186 28 W CB 1.197 30.581 29.460 -0.126 0.000 1.453 28 W HN 0.724 nan 8.180 nan 0.000 0.575 29 A N 0.803 123.259 122.820 -0.607 0.000 2.594 29 A HA 0.458 4.779 4.320 0.001 0.000 0.295 29 A C 0.199 177.379 177.584 -0.673 0.000 1.071 29 A CA -0.051 51.339 52.037 -1.080 0.000 0.685 29 A CB 1.961 20.051 19.000 -1.516 0.000 1.285 29 A HN 0.736 nan 8.150 nan 0.000 0.405 30 E N 0.892 120.782 120.200 -0.516 0.000 2.209 30 E HA -0.138 4.213 4.350 0.001 0.000 0.196 30 E C 1.317 177.904 176.600 -0.021 0.000 0.993 30 E CA 2.430 58.790 56.400 -0.067 0.000 0.819 30 E CB -0.040 29.672 29.700 0.019 0.000 0.745 30 E HN 0.763 nan 8.360 nan 0.000 0.477 31 W N -1.257 120.062 121.300 0.031 0.000 3.180 31 W HA 0.217 4.877 4.660 0.001 0.000 0.254 31 W C -0.021 176.529 176.519 0.051 0.000 1.318 31 W CA -0.441 56.924 57.345 0.033 0.000 1.608 31 W CB -1.110 28.354 29.460 0.006 0.000 1.124 31 W HN 0.061 nan 8.180 nan 0.000 0.694 32 C N 3.838 123.031 119.300 -0.179 0.000 2.168 32 C HA 0.548 5.009 4.460 0.001 0.000 0.333 32 C C 2.162 177.165 174.990 0.021 0.000 1.106 32 C CA 0.362 59.306 59.018 -0.122 0.000 1.574 32 C CB -0.574 26.896 27.740 -0.449 0.000 2.055 32 C HN 0.492 nan 8.230 nan 0.000 0.473 33 G N 6.424 115.279 108.800 0.092 0.000 2.628 33 G HA2 -0.162 3.799 3.960 0.001 0.000 0.217 33 G HA3 -0.162 3.799 3.960 0.001 0.000 0.217 33 G C -0.658 174.268 174.900 0.043 0.000 1.240 33 G CA 1.240 46.383 45.100 0.070 0.000 0.792 33 G HN 0.610 nan 8.290 nan 0.000 0.593 34 P HA 0.021 nan 4.420 nan 0.000 0.225 34 P C 1.617 178.924 177.300 0.012 0.000 1.148 34 P CA 0.692 63.807 63.100 0.025 0.000 0.779 34 P CB -0.139 31.580 31.700 0.031 0.000 0.780 35 C N -0.559 118.751 119.300 0.017 0.000 2.457 35 C HA -0.011 4.450 4.460 0.001 0.000 0.278 35 C C 2.438 177.423 174.990 -0.008 0.000 1.309 35 C CA 0.705 59.739 59.018 0.027 0.000 1.735 35 C CB -1.178 26.612 27.740 0.084 0.000 1.992 35 C HN 0.284 nan 8.230 nan 0.000 0.493 36 K N 0.278 120.682 120.400 0.006 0.000 2.103 36 K HA -0.033 4.288 4.320 0.001 0.000 0.204 36 K C 1.968 178.544 176.600 -0.039 0.000 1.052 36 K CA 1.099 57.371 56.287 -0.026 0.000 0.945 36 K CB -0.240 32.269 32.500 0.015 0.000 0.722 36 K HN 0.326 nan 8.250 nan 0.000 0.443 37 M N 0.924 120.513 119.600 -0.018 0.000 2.195 37 M HA -0.164 4.317 4.480 0.001 0.000 0.260 37 M C 1.831 178.110 176.300 -0.036 0.000 1.066 37 M CA 1.614 56.902 55.300 -0.020 0.000 1.089 37 M CB -0.119 32.477 32.600 -0.007 0.000 1.377 37 M HN 0.239 nan 8.290 nan 0.000 0.411 38 I N -4.267 116.274 120.570 -0.049 0.000 3.783 38 I HA 0.286 4.457 4.170 0.001 0.000 0.310 38 I C 2.054 178.116 176.117 -0.092 0.000 1.274 38 I CA 0.465 61.729 61.300 -0.060 0.000 1.294 38 I CB -0.677 37.290 38.000 -0.055 0.000 1.051 38 I HN 0.039 nan 8.210 nan 0.000 0.435 39 A N 2.741 125.484 122.820 -0.128 0.000 1.903 39 A HA -0.094 4.227 4.320 0.001 0.000 0.219 39 A C 0.230 177.737 177.584 -0.128 0.000 1.191 39 A CA 2.163 54.092 52.037 -0.181 0.000 0.638 39 A CB -1.982 16.875 19.000 -0.238 0.000 0.823 39 A HN 0.412 nan 8.150 nan 0.000 0.451 40 P HA -0.073 nan 4.420 nan 0.000 0.216 40 P C 1.424 178.695 177.300 -0.049 0.000 1.153 40 P CA 0.771 63.833 63.100 -0.063 0.000 0.844 40 P CB -0.161 31.512 31.700 -0.045 0.000 0.787 41 I N -1.129 119.414 120.570 -0.045 0.000 2.248 41 I HA -0.247 3.924 4.170 0.001 0.000 0.248 41 I C 2.244 178.339 176.117 -0.036 0.000 1.107 41 I CA 1.425 62.706 61.300 -0.031 0.000 1.373 41 I CB -0.518 37.464 38.000 -0.030 0.000 1.055 41 I HN -0.076 nan 8.210 nan 0.000 0.418 42 L N -0.170 121.016 121.223 -0.062 0.000 2.156 42 L HA -0.189 4.152 4.340 0.001 0.000 0.208 42 L C 2.097 178.932 176.870 -0.059 0.000 1.095 42 L CA 1.039 55.836 54.840 -0.071 0.000 0.770 42 L CB -0.518 41.476 42.059 -0.109 0.000 0.914 42 L HN 0.261 nan 8.230 nan 0.000 0.439 43 D N 0.071 120.435 120.400 -0.061 0.000 2.144 43 D HA -0.181 4.460 4.640 0.001 0.000 0.200 43 D C 1.952 178.243 176.300 -0.015 0.000 0.978 43 D CA 1.138 55.110 54.000 -0.046 0.000 0.833 43 D CB 0.166 40.933 40.800 -0.054 0.000 0.961 43 D HN 0.402 nan 8.370 nan 0.000 0.470 44 E N -0.053 120.144 120.200 -0.004 0.000 2.208 44 E HA -0.068 4.283 4.350 0.001 0.000 0.193 44 E C 2.045 178.683 176.600 0.064 0.000 0.988 44 E CA 0.259 56.672 56.400 0.022 0.000 0.828 44 E CB 0.318 30.031 29.700 0.022 0.000 0.763 44 E HN 0.238 nan 8.360 nan 0.000 0.478 45 I N 0.412 121.018 120.570 0.059 0.000 2.584 45 I HA -0.072 4.098 4.170 0.001 0.000 0.255 45 I C 2.384 178.573 176.117 0.121 0.000 1.145 45 I CA 0.568 61.936 61.300 0.114 0.000 1.462 45 I CB -0.879 37.105 38.000 -0.026 0.000 1.102 45 I HN 0.031 nan 8.210 nan 0.000 0.433 46 A N 1.044 123.890 122.820 0.044 0.000 1.908 46 A HA -0.300 4.021 4.320 0.001 0.000 0.218 46 A C 2.061 179.681 177.584 0.059 0.000 1.181 46 A CA 2.387 54.447 52.037 0.038 0.000 0.627 46 A CB -0.710 18.288 19.000 -0.002 0.000 0.818 46 A HN 0.444 nan 8.150 nan 0.000 0.445 47 D N -0.378 120.053 120.400 0.050 0.000 2.081 47 D HA -0.170 4.471 4.640 0.001 0.000 0.194 47 D C 1.850 178.181 176.300 0.053 0.000 0.986 47 D CA 1.868 55.892 54.000 0.039 0.000 0.837 47 D CB -0.399 40.415 40.800 0.024 0.000 0.985 47 D HN 0.580 nan 8.370 nan 0.000 0.448 48 E N -1.669 118.583 120.200 0.086 0.000 2.268 48 E HA -0.148 4.202 4.350 0.001 0.000 0.195 48 E C 1.033 177.594 176.600 -0.065 0.000 0.995 48 E CA 0.608 57.023 56.400 0.023 0.000 0.836 48 E CB -0.074 29.657 29.700 0.051 0.000 0.763 48 E HN 0.502 nan 8.360 nan 0.000 0.491 49 Y N 0.162 120.456 120.300 -0.010 0.000 2.636 49 Y HA 0.121 4.672 4.550 0.001 0.000 0.260 49 Y C 1.861 177.753 175.900 -0.013 0.000 1.177 49 Y CA -0.302 57.792 58.100 -0.010 0.000 1.209 49 Y CB 0.460 38.915 38.460 -0.007 0.000 1.166 49 Y HN -0.030 nan 8.280 nan 0.000 0.531 50 Q N 0.165 120.017 119.800 0.087 0.000 2.248 50 Q HA -0.151 4.189 4.340 0.001 0.000 0.208 50 Q C 2.078 178.096 176.000 0.030 0.000 0.984 50 Q CA 1.616 57.448 55.803 0.049 0.000 0.875 50 Q CB -0.144 28.606 28.738 0.021 0.000 0.910 50 Q HN 0.647 nan 8.270 nan 0.000 0.433 51 G N -0.862 107.947 108.800 0.015 0.000 3.088 51 G HA2 0.002 3.963 3.960 0.001 0.000 0.217 51 G HA3 0.002 3.963 3.960 0.001 0.000 0.217 51 G C 1.088 175.998 174.900 0.016 0.000 1.159 51 G CA -0.170 44.932 45.100 0.003 0.000 0.760 51 G HN 0.092 nan 8.290 nan 0.000 0.550 52 K N -0.774 119.656 120.400 0.051 0.000 2.329 52 K HA 0.363 4.684 4.320 0.001 0.000 0.198 52 K C 0.530 177.177 176.600 0.078 0.000 1.085 52 K CA 0.219 56.551 56.287 0.076 0.000 0.961 52 K CB 0.407 32.997 32.500 0.149 0.000 0.971 52 K HN 0.398 nan 8.250 nan 0.000 0.502 53 L N -2.082 119.192 121.223 0.085 0.000 2.720 53 L HA 0.494 4.835 4.340 0.001 0.000 0.261 53 L C -1.369 175.519 176.870 0.030 0.000 1.046 53 L CA -0.904 53.966 54.840 0.049 0.000 0.886 53 L CB 2.212 44.295 42.059 0.040 0.000 1.493 53 L HN -0.266 nan 8.230 nan 0.000 0.407 54 T N 1.129 115.685 114.554 0.003 0.000 2.867 54 T HA 0.628 4.979 4.350 0.001 0.000 0.282 54 T C -0.325 174.360 174.700 -0.025 0.000 1.000 54 T CA -0.430 61.661 62.100 -0.015 0.000 1.042 54 T CB 1.877 70.723 68.868 -0.036 0.000 0.973 54 T HN 0.442 nan 8.240 nan 0.000 0.465 55 V N 2.122 122.017 119.914 -0.032 0.000 2.427 55 V HA 0.807 4.928 4.120 0.001 0.000 0.286 55 V C 0.116 176.170 176.094 -0.067 0.000 1.034 55 V CA -0.755 61.517 62.300 -0.047 0.000 0.893 55 V CB 1.149 32.943 31.823 -0.049 0.000 0.982 55 V HN 1.113 nan 8.190 nan 0.000 0.452 56 A N 4.985 127.754 122.820 -0.084 0.000 2.475 56 A HA 0.916 5.237 4.320 0.001 0.000 0.301 56 A C -0.743 176.769 177.584 -0.120 0.000 1.059 56 A CA -0.913 51.060 52.037 -0.106 0.000 0.710 56 A CB 1.740 20.651 19.000 -0.150 0.000 1.288 56 A HN 0.900 nan 8.150 nan 0.000 0.408 57 K N 1.590 121.931 120.400 -0.099 0.000 2.375 57 K HA 0.798 5.119 4.320 0.001 0.000 0.249 57 K C -1.367 175.246 176.600 0.022 0.000 0.942 57 K CA -0.732 55.526 56.287 -0.047 0.000 0.806 57 K CB 2.356 34.758 32.500 -0.164 0.000 1.227 57 K HN 0.425 nan 8.250 nan 0.000 0.430 58 L N 2.818 124.071 121.223 0.050 0.000 2.372 58 L HA 0.372 4.713 4.340 0.001 0.000 0.274 58 L C -1.235 175.574 176.870 -0.102 0.000 0.988 58 L CA -0.419 54.383 54.840 -0.064 0.000 0.833 58 L CB 1.648 43.582 42.059 -0.209 0.000 1.236 58 L HN 0.906 nan 8.230 nan 0.000 0.410 59 N N 5.050 123.583 118.700 -0.278 0.000 2.430 59 N HA 0.102 4.843 4.740 0.001 0.000 0.265 59 N C 1.183 176.487 175.510 -0.344 0.000 1.100 59 N CA -0.226 52.403 53.050 -0.703 0.000 0.961 59 N CB 1.145 39.204 38.487 -0.713 0.000 1.075 59 N HN 0.803 nan 8.380 nan 0.000 0.478 60 I N 0.629 121.020 120.570 -0.299 0.000 2.928 60 I HA 0.010 4.181 4.170 0.001 0.000 0.266 60 I C 0.868 176.970 176.117 -0.025 0.000 1.234 60 I CA 0.538 61.797 61.300 -0.068 0.000 1.483 60 I CB 0.062 38.084 38.000 0.037 0.000 1.097 60 I HN 0.205 nan 8.210 nan 0.000 0.455 61 D N 1.990 122.345 120.400 -0.075 0.000 2.078 61 D HA -0.230 4.411 4.640 0.001 0.000 0.193 61 D C 2.263 178.559 176.300 -0.008 0.000 0.990 61 D CA 2.107 56.121 54.000 0.023 0.000 0.827 61 D CB -0.341 40.471 40.800 0.021 0.000 0.975 61 D HN 0.699 nan 8.370 nan 0.000 0.451 62 Q N -0.116 119.652 119.800 -0.054 0.000 2.444 62 Q HA 0.006 4.347 4.340 0.001 0.000 0.206 62 Q C -0.383 175.609 176.000 -0.012 0.000 0.948 62 Q CA 0.560 56.350 55.803 -0.021 0.000 0.946 62 Q CB 0.215 28.946 28.738 -0.011 0.000 1.027 62 Q HN 0.134 nan 8.270 nan 0.000 0.513 63 N N 1.791 120.478 118.700 -0.022 0.000 2.725 63 N HA 0.172 4.913 4.740 0.001 0.000 0.248 63 N C -2.472 173.047 175.510 0.015 0.000 1.402 63 N CA -0.903 52.147 53.050 -0.001 0.000 0.766 63 N CB 1.801 40.285 38.487 -0.004 0.000 1.223 63 N HN 0.129 nan 8.380 nan 0.000 0.515 64 P HA 0.032 nan 4.420 nan 0.000 0.236 64 P C 1.153 178.460 177.300 0.011 0.000 1.177 64 P CA 0.668 63.779 63.100 0.019 0.000 0.773 64 P CB 0.464 32.172 31.700 0.014 0.000 0.878 65 G N -0.538 108.264 108.800 0.003 0.000 2.719 65 G HA2 -0.050 3.910 3.960 0.001 0.000 0.211 65 G HA3 -0.050 3.910 3.960 0.001 0.000 0.211 65 G C 1.341 176.222 174.900 -0.031 0.000 1.140 65 G CA 0.503 45.595 45.100 -0.014 0.000 0.790 65 G HN 0.152 nan 8.290 nan 0.000 0.529 66 T N 1.584 116.121 114.554 -0.028 0.000 2.851 66 T HA 0.113 4.464 4.350 0.001 0.000 0.262 66 T C 2.834 177.543 174.700 0.016 0.000 1.043 66 T CA 1.203 63.257 62.100 -0.076 0.000 1.140 66 T CB -0.187 68.535 68.868 -0.243 0.000 0.872 66 T HN 0.300 nan 8.240 nan 0.000 0.446 67 A N 2.210 125.029 122.820 -0.001 0.000 1.902 67 A HA -0.010 4.311 4.320 0.001 0.000 0.217 67 A C 0.098 177.626 177.584 -0.094 0.000 1.181 67 A CA 1.253 53.184 52.037 -0.176 0.000 0.623 67 A CB -1.587 17.256 19.000 -0.261 0.000 0.818 67 A HN 0.365 nan 8.150 nan 0.000 0.443 68 P HA -0.148 nan 4.420 nan 0.000 0.218 68 P C 0.754 177.991 177.300 -0.104 0.000 1.148 68 P CA 1.339 64.396 63.100 -0.072 0.000 0.822 68 P CB -0.126 31.539 31.700 -0.057 0.000 0.784 69 K N -1.994 118.311 120.400 -0.158 0.000 2.585 69 K HA -0.106 4.215 4.320 0.001 0.000 0.194 69 K C 0.547 176.810 176.600 -0.561 0.000 1.037 69 K CA 1.017 57.104 56.287 -0.333 0.000 0.964 69 K CB -0.392 31.856 32.500 -0.420 0.000 0.787 69 K HN 0.342 nan 8.250 nan 0.000 0.488 70 Y N -0.926 119.323 120.300 -0.086 0.000 2.527 70 Y HA 0.219 4.769 4.550 0.001 0.000 0.247 70 Y C 1.259 177.100 175.900 -0.098 0.000 1.138 70 Y CA -0.189 57.864 58.100 -0.079 0.000 1.228 70 Y CB 1.200 39.608 38.460 -0.088 0.000 1.252 70 Y HN 0.131 nan 8.280 nan 0.000 0.531 71 G N 1.414 110.208 108.800 -0.011 0.000 2.179 71 G HA2 -0.337 3.624 3.960 0.001 0.000 0.257 71 G HA3 -0.337 3.624 3.960 0.001 0.000 0.257 71 G C 0.157 175.033 174.900 -0.040 0.000 1.010 71 G CA 0.158 45.242 45.100 -0.027 0.000 0.736 71 G HN 0.354 nan 8.290 nan 0.000 0.513 72 I N 0.609 121.132 120.570 -0.078 0.000 2.668 72 I HA 0.118 4.289 4.170 0.001 0.000 0.285 72 I C 1.149 177.220 176.117 -0.075 0.000 1.168 72 I CA 0.463 61.689 61.300 -0.124 0.000 1.424 72 I CB 0.380 38.202 38.000 -0.297 0.000 1.377 72 I HN 0.077 nan 8.210 nan 0.000 0.560 73 R N 5.792 126.266 120.500 -0.045 0.000 2.335 73 R HA 0.463 4.804 4.340 0.001 0.000 0.302 73 R C 0.141 176.447 176.300 0.009 0.000 1.147 73 R CA -0.423 55.668 56.100 -0.015 0.000 1.111 73 R CB 1.244 31.538 30.300 -0.011 0.000 1.122 73 R HN 0.933 nan 8.270 nan 0.000 0.557 74 G N 2.702 111.523 108.800 0.036 0.000 2.856 74 G HA2 -0.254 3.706 3.960 0.001 0.000 0.674 74 G HA3 -0.254 3.706 3.960 0.001 0.000 0.674 74 G C -0.141 174.803 174.900 0.073 0.000 1.519 74 G CA -0.374 44.779 45.100 0.090 0.000 0.940 74 G HN 0.652 nan 8.290 nan 0.000 0.564 75 I N -1.514 119.121 120.570 0.108 0.000 3.067 75 I HA 0.824 4.995 4.170 0.001 0.000 0.312 75 I C -2.019 174.135 176.117 0.061 0.000 1.073 75 I CA -2.836 58.509 61.300 0.075 0.000 1.016 75 I CB 2.196 40.224 38.000 0.048 0.000 1.227 75 I HN 0.521 nan 8.210 nan 0.000 0.456 76 P HA 0.248 nan 4.420 nan 0.000 0.272 76 P C -0.786 176.550 177.300 0.060 0.000 1.223 76 P CA 0.092 63.232 63.100 0.067 0.000 0.784 76 P CB 0.952 32.675 31.700 0.038 0.000 0.923 77 T N 2.004 116.627 114.554 0.115 0.000 2.971 77 T HA 0.443 4.794 4.350 0.001 0.000 0.304 77 T C -0.398 174.407 174.700 0.175 0.000 1.038 77 T CA -0.448 61.703 62.100 0.085 0.000 1.007 77 T CB 0.803 69.692 68.868 0.034 0.000 1.055 77 T HN 0.202 nan 8.240 nan 0.000 0.451 78 L N 3.695 124.948 121.223 0.051 0.000 2.296 78 L HA 0.615 4.956 4.340 0.001 0.000 0.286 78 L C -0.699 176.239 176.870 0.113 0.000 1.023 78 L CA -0.889 53.995 54.840 0.074 0.000 0.812 78 L CB 1.200 43.207 42.059 -0.087 0.000 1.223 78 L HN 0.361 nan 8.230 nan 0.000 0.421 79 L N 4.611 125.970 121.223 0.228 0.000 2.322 79 L HA 0.461 4.802 4.340 0.001 0.000 0.281 79 L C -0.729 176.241 176.870 0.167 0.000 1.014 79 L CA -0.762 54.168 54.840 0.150 0.000 0.815 79 L CB 2.240 44.364 42.059 0.108 0.000 1.247 79 L HN 0.407 nan 8.230 nan 0.000 0.421 80 L N 3.669 124.948 121.223 0.093 0.000 2.264 80 L HA 0.474 4.815 4.340 0.001 0.000 0.287 80 L C -0.761 176.061 176.870 -0.081 0.000 1.039 80 L CA 0.199 55.080 54.840 0.067 0.000 0.829 80 L CB 0.468 42.530 42.059 0.004 0.000 1.211 80 L HN 0.201 nan 8.230 nan 0.000 0.427 81 F N 4.066 124.026 119.950 0.017 0.000 2.384 81 F HA 0.462 4.991 4.527 0.003 0.000 0.338 81 F C 0.493 176.289 175.800 -0.006 0.000 1.103 81 F CA -0.288 57.718 58.000 0.010 0.000 1.157 81 F CB 1.032 40.026 39.000 -0.010 0.000 1.167 81 F HN 0.294 nan 8.300 nan 0.000 0.529 82 K N 2.184 122.678 120.400 0.156 0.000 2.413 82 K HA 0.259 4.580 4.320 0.001 0.000 0.257 82 K C -0.794 175.872 176.600 0.110 0.000 0.946 82 K CA -0.978 55.367 56.287 0.096 0.000 0.823 82 K CB 1.281 33.805 32.500 0.041 0.000 1.109 82 K HN 0.556 nan 8.250 nan 0.000 0.427 83 N N 2.069 120.819 118.700 0.084 0.000 2.678 83 N HA -0.226 4.515 4.740 0.001 0.000 0.268 83 N C 0.578 176.154 175.510 0.110 0.000 1.010 83 N CA 1.372 54.464 53.050 0.069 0.000 0.784 83 N CB -0.895 37.622 38.487 0.049 0.000 0.905 83 N HN 1.050 nan 8.380 nan 0.000 0.552 84 G N -1.190 107.697 108.800 0.145 0.000 2.187 84 G HA2 -0.330 3.631 3.960 0.001 0.000 0.261 84 G HA3 -0.330 3.631 3.960 0.001 0.000 0.261 84 G C -0.296 174.840 174.900 0.393 0.000 1.000 84 G CA 0.725 45.946 45.100 0.202 0.000 0.718 84 G HN 0.504 nan 8.290 nan 0.000 0.519 85 E N -0.657 119.771 120.200 0.379 0.000 2.272 85 E HA 0.475 4.825 4.350 0.001 0.000 0.269 85 E C 0.099 176.743 176.600 0.072 0.000 0.877 85 E CA -0.811 55.749 56.400 0.267 0.000 0.755 85 E CB 2.299 32.086 29.700 0.145 0.000 1.192 85 E HN 0.092 nan 8.360 nan 0.000 0.422 86 V N 2.416 122.238 119.914 -0.153 0.000 2.529 86 V HA 0.083 4.204 4.120 0.001 0.000 0.292 86 V C 1.126 177.128 176.094 -0.154 0.000 1.028 86 V CA 0.756 62.811 62.300 -0.409 0.000 1.074 86 V CB 0.875 32.460 31.823 -0.397 0.000 0.958 86 V HN 0.880 nan 8.190 nan 0.000 0.481 87 A N 4.125 126.863 122.820 -0.137 0.000 2.014 87 A HA 0.768 5.089 4.320 0.001 0.000 0.210 87 A C 0.923 178.477 177.584 -0.050 0.000 1.188 87 A CA 0.843 52.838 52.037 -0.070 0.000 0.731 87 A CB 0.221 19.181 19.000 -0.065 0.000 0.858 87 A HN 1.300 nan 8.150 nan 0.000 0.464 88 A N -1.413 121.387 122.820 -0.034 0.000 2.597 88 A HA 0.612 4.933 4.320 0.001 0.000 0.292 88 A C -0.485 177.216 177.584 0.194 0.000 1.057 88 A CA 0.199 52.284 52.037 0.079 0.000 0.674 88 A CB 0.326 19.373 19.000 0.078 0.000 1.278 88 A HN 0.930 nan 8.150 nan 0.000 0.416 89 T N -1.158 113.520 114.554 0.206 0.000 2.900 89 T HA 0.773 5.124 4.350 0.001 0.000 0.295 89 T C -0.862 173.810 174.700 -0.047 0.000 1.044 89 T CA -0.706 61.452 62.100 0.096 0.000 0.995 89 T CB 1.852 70.728 68.868 0.014 0.000 1.072 89 T HN 1.031 nan 8.240 nan 0.000 0.473 90 K N 2.276 122.501 120.400 -0.292 0.000 2.613 90 K HA 0.614 4.935 4.320 0.001 0.000 0.248 90 K C -1.402 175.057 176.600 -0.235 0.000 0.959 90 K CA -0.641 55.395 56.287 -0.418 0.000 0.855 90 K CB 1.447 33.350 32.500 -0.996 0.000 1.143 90 K HN 0.615 nan 8.250 nan 0.000 0.437 91 V N 3.104 122.938 119.914 -0.134 0.000 2.743 91 V HA 0.825 4.946 4.120 0.001 0.000 0.301 91 V C 0.581 176.634 176.094 -0.068 0.000 1.057 91 V CA 0.410 62.665 62.300 -0.075 0.000 1.006 91 V CB 0.984 32.781 31.823 -0.043 0.000 1.024 91 V HN 1.031 nan 8.190 nan 0.000 0.473 92 G N 2.463 111.240 108.800 -0.038 0.000 2.712 92 G HA2 0.293 4.254 3.960 0.001 0.000 0.686 92 G HA3 0.293 4.254 3.960 0.001 0.000 0.686 92 G C -0.129 174.749 174.900 -0.037 0.000 1.321 92 G CA -0.404 44.680 45.100 -0.027 0.000 0.813 92 G HN 1.584 nan 8.290 nan 0.000 0.599 93 A N 0.128 122.936 122.820 -0.020 0.000 2.448 93 A HA 0.759 5.079 4.320 0.001 0.000 0.239 93 A C 0.470 178.033 177.584 -0.037 0.000 1.080 93 A CA 1.368 53.390 52.037 -0.025 0.000 0.779 93 A CB 0.131 19.126 19.000 -0.009 0.000 1.026 93 A HN 2.369 nan 8.150 nan 0.000 0.499 94 L N -1.031 120.168 121.223 -0.039 0.000 2.600 94 L HA 0.791 5.132 4.340 0.001 0.000 0.257 94 L C 0.051 176.907 176.870 -0.025 0.000 1.048 94 L CA -0.761 54.056 54.840 -0.038 0.000 0.869 94 L CB 0.740 42.761 42.059 -0.064 0.000 1.482 94 L HN 0.781 nan 8.230 nan 0.000 0.408 95 S N -1.169 114.522 115.700 -0.014 0.000 2.713 95 S HA 0.512 4.983 4.470 0.001 0.000 0.283 95 S C 0.842 175.443 174.600 0.001 0.000 1.161 95 S CA -0.136 58.061 58.200 -0.005 0.000 0.999 95 S CB 1.616 64.817 63.200 0.002 0.000 1.039 95 S HN 0.853 nan 8.310 nan 0.000 0.548 96 K N 0.906 121.310 120.400 0.007 0.000 2.034 96 K HA -0.164 4.157 4.320 0.001 0.000 0.214 96 K C 2.115 178.734 176.600 0.032 0.000 1.051 96 K CA 1.993 58.291 56.287 0.018 0.000 0.931 96 K CB -1.292 31.221 32.500 0.022 0.000 0.715 96 K HN 0.833 nan 8.250 nan 0.000 0.446 97 G N 0.291 109.110 108.800 0.031 0.000 2.440 97 G HA2 -0.295 3.666 3.960 0.001 0.000 0.218 97 G HA3 -0.295 3.666 3.960 0.001 0.000 0.218 97 G C 1.308 176.235 174.900 0.045 0.000 1.154 97 G CA 0.946 46.069 45.100 0.039 0.000 0.767 97 G HN 0.457 nan 8.290 nan 0.000 0.552 98 Q N -0.723 119.097 119.800 0.033 0.000 2.167 98 Q HA 0.008 4.349 4.340 0.001 0.000 0.202 98 Q C 2.449 178.486 176.000 0.061 0.000 0.970 98 Q CA 0.926 56.752 55.803 0.037 0.000 0.855 98 Q CB -0.194 28.550 28.738 0.010 0.000 0.911 98 Q HN 0.444 nan 8.270 nan 0.000 0.438 99 L N 1.647 122.897 121.223 0.044 0.000 2.044 99 L HA -0.183 4.158 4.340 0.001 0.000 0.205 99 L C 2.143 179.072 176.870 0.099 0.000 1.075 99 L CA 1.864 56.744 54.840 0.066 0.000 0.747 99 L CB -0.373 41.692 42.059 0.011 0.000 0.903 99 L HN 0.085 nan 8.230 nan 0.000 0.435 100 K N -1.351 119.087 120.400 0.064 0.000 2.211 100 K HA -0.169 4.152 4.320 0.001 0.000 0.203 100 K C 2.212 178.872 176.600 0.099 0.000 1.050 100 K CA 1.400 57.734 56.287 0.079 0.000 0.945 100 K CB -1.416 31.191 32.500 0.179 0.000 0.732 100 K HN 0.435 nan 8.250 nan 0.000 0.451 101 C N 1.131 120.492 119.300 0.101 0.000 2.413 101 C HA -0.157 4.304 4.460 0.001 0.000 0.276 101 C C 2.476 177.533 174.990 0.111 0.000 1.236 101 C CA 0.776 59.850 59.018 0.095 0.000 1.735 101 C CB -1.185 26.609 27.740 0.090 0.000 2.031 101 C HN 0.653 nan 8.230 nan 0.000 0.474 102 F N 1.248 121.188 119.950 -0.017 0.000 2.095 102 F HA -0.099 4.428 4.527 0.000 0.000 0.298 102 F C 1.965 177.742 175.800 -0.039 0.000 1.104 102 F CA 1.924 59.907 58.000 -0.028 0.000 1.232 102 F CB -0.557 38.420 39.000 -0.039 0.000 0.987 102 F HN 0.192 nan 8.300 nan 0.000 0.475 103 L N -0.197 120.920 121.223 -0.177 0.000 2.005 103 L HA -0.194 4.147 4.340 0.001 0.000 0.207 103 L C 2.103 178.895 176.870 -0.130 0.000 1.072 103 L CA 1.486 56.154 54.840 -0.287 0.000 0.744 103 L CB -1.042 40.801 42.059 -0.359 0.000 0.895 103 L HN 0.006 nan 8.230 nan 0.000 0.433 104 D N -0.661 119.745 120.400 0.011 0.000 2.315 104 D HA -0.212 4.429 4.640 0.001 0.000 0.211 104 D C 2.037 178.329 176.300 -0.014 0.000 0.977 104 D CA 0.972 55.004 54.000 0.053 0.000 0.894 104 D CB -0.318 40.533 40.800 0.085 0.000 0.910 104 D HN 0.331 nan 8.370 nan 0.000 0.490 105 C N 0.497 119.754 119.300 -0.072 0.000 2.563 105 C HA 0.087 4.548 4.460 0.001 0.000 0.268 105 C C 1.121 176.043 174.990 -0.114 0.000 1.365 105 C CA -0.003 58.967 59.018 -0.080 0.000 1.754 105 C CB -0.620 27.080 27.740 -0.067 0.000 1.932 105 C HN 0.250 nan 8.230 nan 0.000 0.536 106 N N 0.427 119.022 118.700 -0.175 0.000 2.416 106 N HA 0.324 5.065 4.740 0.001 0.000 0.267 106 N C -0.603 174.846 175.510 -0.103 0.000 1.294 106 N CA 0.144 53.100 53.050 -0.157 0.000 0.891 106 N CB 0.771 39.110 38.487 -0.246 0.000 1.238 106 N HN 0.436 nan 8.380 nan 0.000 0.508 107 L N 0.000 121.189 121.223 -0.056 0.000 2.949 107 L HA 0.000 4.341 4.340 0.001 0.000 0.249 107 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 107 L CB 0.000 42.078 42.059 0.032 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502