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 2d00_1_D DATA FIRST_RESID 1 DATA SEQUENCE MVPVRMAVIA DPETAQGFRL AGLEGYGASS AEEAQSLLET LVERGGYALV DATA SEQUENCE AVDEALLPDP ERAVERLMRG RDLPVLLPIA GLKEAFQGHD VEGYMRELVR DATA SEQUENCE KTIGFDIKL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 V N 1.423 121.328 119.914 -0.014 0.000 3.160 2 V HA 0.858 4.978 4.120 -0.000 0.000 0.310 2 V C -2.551 173.528 176.094 -0.025 0.000 1.181 2 V CA -1.439 60.849 62.300 -0.021 0.000 1.047 2 V CB 1.152 32.961 31.823 -0.024 0.000 1.068 2 V HN 0.837 nan 8.190 nan 0.000 0.441 3 P HA 0.197 nan 4.420 nan 0.000 0.261 3 P C -0.516 176.754 177.300 -0.050 0.000 1.183 3 P CA 0.200 63.275 63.100 -0.042 0.000 0.761 3 P CB 0.641 32.306 31.700 -0.060 0.000 0.785 4 V N 5.883 125.776 119.914 -0.035 0.000 2.368 4 V HA 0.248 4.368 4.120 -0.000 0.000 0.266 4 V C 0.905 176.977 176.094 -0.036 0.000 1.045 4 V CA -0.282 62.001 62.300 -0.029 0.000 0.899 4 V CB 0.193 32.011 31.823 -0.008 0.000 1.006 4 V HN 0.468 nan 8.190 nan 0.000 0.470 5 R N 4.829 125.288 120.500 -0.068 0.000 2.494 5 R HA 0.649 4.989 4.340 -0.000 0.000 0.305 5 R C -0.602 175.735 176.300 0.062 0.000 0.959 5 R CA -0.549 55.501 56.100 -0.084 0.000 0.864 5 R CB 2.260 32.355 30.300 -0.342 0.000 1.159 5 R HN 0.651 nan 8.270 nan 0.000 0.446 6 M N 2.345 122.037 119.600 0.153 0.000 2.294 6 M HA 0.560 5.039 4.480 -0.000 0.000 0.335 6 M C -1.181 175.304 176.300 0.309 0.000 1.079 6 M CA -0.450 54.980 55.300 0.216 0.000 0.982 6 M CB 1.783 34.447 32.600 0.106 0.000 1.651 6 M HN 0.785 nan 8.290 nan 0.000 0.437 7 A N 4.058 127.035 122.820 0.262 0.000 2.311 7 A HA 0.834 5.154 4.320 -0.000 0.000 0.334 7 A C -1.285 176.300 177.584 0.002 0.000 1.139 7 A CA -0.637 51.486 52.037 0.142 0.000 0.830 7 A CB 1.418 20.339 19.000 -0.132 0.000 1.234 7 A HN 0.650 nan 8.150 nan 0.000 0.483 8 V N 1.825 121.718 119.914 -0.035 0.000 2.577 8 V HA 0.385 4.505 4.120 -0.000 0.000 0.303 8 V C -0.740 175.287 176.094 -0.112 0.000 1.042 8 V CA -0.086 62.082 62.300 -0.220 0.000 0.872 8 V CB 1.463 32.924 31.823 -0.602 0.000 0.998 8 V HN 0.710 nan 8.190 nan 0.000 0.423 9 I N 4.294 124.805 120.570 -0.099 0.000 2.355 9 I HA 0.826 4.996 4.170 -0.000 0.000 0.288 9 I C 0.322 176.405 176.117 -0.057 0.000 0.999 9 I CA -0.097 61.181 61.300 -0.036 0.000 1.163 9 I CB 1.492 39.466 38.000 -0.044 0.000 1.316 9 I HN 0.779 nan 8.210 nan 0.000 0.454 10 A N 4.392 127.199 122.820 -0.021 0.000 2.524 10 A HA 0.607 4.927 4.320 -0.000 0.000 0.289 10 A C -1.273 176.331 177.584 0.034 0.000 1.248 10 A CA -0.782 51.258 52.037 0.005 0.000 0.712 10 A CB 1.022 20.034 19.000 0.020 0.000 1.312 10 A HN 0.766 nan 8.150 nan 0.000 0.441 11 D N -0.193 120.233 120.400 0.044 0.000 2.378 11 D HA 0.280 4.920 4.640 -0.000 0.000 0.238 11 D C -1.937 174.393 176.300 0.049 0.000 1.180 11 D CA -0.616 53.409 54.000 0.041 0.000 0.895 11 D CB 0.349 41.172 40.800 0.038 0.000 1.192 11 D HN 0.091 nan 8.370 nan 0.000 0.438 12 P HA -0.187 nan 4.420 nan 0.000 0.216 12 P C 0.795 178.120 177.300 0.042 0.000 1.153 12 P CA 1.457 64.581 63.100 0.039 0.000 0.858 12 P CB 0.075 31.792 31.700 0.029 0.000 0.789 13 E N -1.219 119.004 120.200 0.039 0.000 2.047 13 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 13 E C 2.062 178.693 176.600 0.051 0.000 0.987 13 E CA 1.535 57.956 56.400 0.035 0.000 0.799 13 E CB -1.650 28.066 29.700 0.025 0.000 0.752 13 E HN 0.188 nan 8.360 nan 0.000 0.449 14 T N 0.689 115.290 114.554 0.078 0.000 2.708 14 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 14 T C 1.962 176.798 174.700 0.226 0.000 1.037 14 T CA 1.427 63.609 62.100 0.137 0.000 1.146 14 T CB -0.462 68.509 68.868 0.171 0.000 0.865 14 T HN 0.302 nan 8.240 nan 0.000 0.435 15 A N 1.395 124.319 122.820 0.172 0.000 1.908 15 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 15 A C 2.268 179.921 177.584 0.116 0.000 1.181 15 A CA 1.791 53.917 52.037 0.148 0.000 0.627 15 A CB -0.763 18.274 19.000 0.062 0.000 0.818 15 A HN 0.556 nan 8.150 nan 0.000 0.445 16 Q N -1.020 118.820 119.800 0.066 0.000 2.135 16 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 16 Q C 2.188 178.204 176.000 0.028 0.000 0.981 16 Q CA 1.281 57.103 55.803 0.031 0.000 0.856 16 Q CB -0.439 28.309 28.738 0.017 0.000 0.902 16 Q HN 0.722 nan 8.270 nan 0.000 0.425 17 G N -0.355 108.462 108.800 0.028 0.000 2.408 17 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 17 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 17 G C 1.022 175.874 174.900 -0.080 0.000 1.150 17 G CA 0.307 45.376 45.100 -0.051 0.000 0.776 17 G HN 0.234 nan 8.290 nan 0.000 0.542 18 F N 0.766 120.704 119.950 -0.021 0.000 2.234 18 F HA 0.113 4.640 4.527 -0.000 0.000 0.299 18 F C 2.933 178.713 175.800 -0.033 0.000 1.087 18 F CA 0.979 58.966 58.000 -0.021 0.000 1.340 18 F CB 0.062 39.051 39.000 -0.018 0.000 1.031 18 F HN -0.023 nan 8.300 nan 0.000 0.500 19 R N 0.010 120.573 120.500 0.105 0.000 2.090 19 R HA -0.085 4.255 4.340 -0.000 0.000 0.228 19 R C 2.146 178.453 176.300 0.012 0.000 1.110 19 R CA 1.087 57.206 56.100 0.030 0.000 0.973 19 R CB -0.606 29.683 30.300 -0.018 0.000 0.869 19 R HN 0.314 nan 8.270 nan 0.000 0.440 20 L N 0.341 121.563 121.223 -0.001 0.000 2.042 20 L HA -0.169 4.170 4.340 -0.000 0.000 0.210 20 L C 2.307 179.166 176.870 -0.019 0.000 1.076 20 L CA 1.392 56.223 54.840 -0.016 0.000 0.749 20 L CB -0.484 41.557 42.059 -0.029 0.000 0.893 20 L HN 0.203 nan 8.230 nan 0.000 0.432 21 A N -0.459 122.344 122.820 -0.029 0.000 2.252 21 A HA 0.294 4.614 4.320 -0.000 0.000 0.207 21 A C 1.733 179.323 177.584 0.010 0.000 1.194 21 A CA 0.742 52.760 52.037 -0.032 0.000 0.809 21 A CB -0.761 18.184 19.000 -0.091 0.000 0.814 21 A HN 0.592 nan 8.150 nan 0.000 0.482 22 G N -1.703 107.111 108.800 0.024 0.000 2.157 22 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.248 22 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.248 22 G C 0.073 175.009 174.900 0.060 0.000 0.979 22 G CA 0.413 45.532 45.100 0.033 0.000 0.650 22 G HN 0.451 nan 8.290 nan 0.000 0.529 23 L N 0.000 121.283 121.223 0.100 0.000 2.332 23 L HA 0.537 4.877 4.340 -0.000 0.000 0.269 23 L C 0.394 177.312 176.870 0.081 0.000 1.016 23 L CA -0.994 53.923 54.840 0.128 0.000 0.809 23 L CB 1.169 43.380 42.059 0.253 0.000 1.280 23 L HN 0.121 nan 8.230 nan 0.000 0.447 24 E N 1.324 121.563 120.200 0.065 0.000 1.924 24 E HA 0.239 4.589 4.350 -0.000 0.000 0.261 24 E C -0.016 176.516 176.600 -0.114 0.000 1.088 24 E CA -0.335 56.059 56.400 -0.010 0.000 0.909 24 E CB 0.707 30.510 29.700 0.171 0.000 1.112 24 E HN 0.695 nan 8.360 nan 0.000 0.425 25 G N 2.048 110.738 108.800 -0.184 0.000 2.367 25 G HA2 0.392 4.352 3.960 -0.000 0.000 0.314 25 G HA3 0.392 4.352 3.960 -0.000 0.000 0.314 25 G C -1.079 173.580 174.900 -0.401 0.000 1.130 25 G CA -0.302 44.693 45.100 -0.174 0.000 0.864 25 G HN 0.316 nan 8.290 nan 0.000 0.486 26 Y N 0.086 120.357 120.300 -0.049 0.000 2.409 26 Y HA 0.557 5.107 4.550 -0.000 0.000 0.343 26 Y C 0.800 176.680 175.900 -0.033 0.000 0.973 26 Y CA -0.602 57.473 58.100 -0.041 0.000 1.064 26 Y CB 2.554 40.970 38.460 -0.074 0.000 1.207 26 Y HN 0.738 nan 8.280 nan 0.000 0.452 27 G N 1.006 109.879 108.800 0.123 0.000 2.367 27 G HA2 0.678 4.638 3.960 -0.000 0.000 0.314 27 G HA3 0.678 4.638 3.960 -0.000 0.000 0.314 27 G C -1.265 173.673 174.900 0.063 0.000 1.130 27 G CA -0.584 44.561 45.100 0.075 0.000 0.864 27 G HN 0.787 nan 8.290 nan 0.000 0.486 28 A N 1.019 123.862 122.820 0.039 0.000 2.449 28 A HA 0.705 5.025 4.320 -0.000 0.000 0.302 28 A C 0.286 177.879 177.584 0.016 0.000 1.048 28 A CA -0.533 51.517 52.037 0.020 0.000 0.708 28 A CB 1.718 20.722 19.000 0.005 0.000 1.274 28 A HN 0.689 nan 8.150 nan 0.000 0.410 29 S N 0.297 116.003 115.700 0.011 0.000 2.629 29 S HA 0.344 4.814 4.470 -0.000 0.000 0.236 29 S C 0.382 174.985 174.600 0.005 0.000 1.010 29 S CA 0.466 58.671 58.200 0.010 0.000 0.981 29 S CB -0.089 63.118 63.200 0.011 0.000 0.919 29 S HN 1.468 nan 8.310 nan 0.000 0.514 30 S N -0.182 115.518 115.700 0.000 0.000 2.596 30 S HA 0.767 5.237 4.470 -0.000 0.000 0.270 30 S C 0.769 175.364 174.600 -0.008 0.000 1.155 30 S CA -0.234 57.964 58.200 -0.003 0.000 0.827 30 S CB 1.106 64.304 63.200 -0.003 0.000 1.130 30 S HN 0.054 nan 8.310 nan 0.000 0.467 31 A N 1.131 123.945 122.820 -0.010 0.000 1.948 31 A HA -0.080 4.240 4.320 -0.000 0.000 0.220 31 A C 1.977 179.550 177.584 -0.019 0.000 1.177 31 A CA 1.804 53.833 52.037 -0.014 0.000 0.636 31 A CB -0.889 18.104 19.000 -0.012 0.000 0.815 31 A HN 0.817 nan 8.150 nan 0.000 0.449 32 E N -0.592 119.598 120.200 -0.017 0.000 2.046 32 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 32 E C 1.972 178.557 176.600 -0.025 0.000 0.982 32 E CA 1.063 57.451 56.400 -0.020 0.000 0.800 32 E CB -0.474 29.216 29.700 -0.016 0.000 0.756 32 E HN 0.820 nan 8.360 nan 0.000 0.449 33 E N 0.728 120.915 120.200 -0.021 0.000 2.086 33 E HA -0.250 4.100 4.350 -0.000 0.000 0.200 33 E C 1.932 178.509 176.600 -0.038 0.000 1.012 33 E CA 1.373 57.759 56.400 -0.024 0.000 0.812 33 E CB -0.036 29.657 29.700 -0.011 0.000 0.743 33 E HN 0.178 nan 8.360 nan 0.000 0.453 34 A N 0.514 123.313 122.820 -0.035 0.000 1.940 34 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 34 A C 2.083 179.627 177.584 -0.067 0.000 1.176 34 A CA 1.886 53.892 52.037 -0.051 0.000 0.631 34 A CB -0.587 18.389 19.000 -0.040 0.000 0.814 34 A HN 0.331 nan 8.150 nan 0.000 0.446 35 Q N -0.054 119.714 119.800 -0.053 0.000 2.123 35 Q HA -0.087 4.253 4.340 -0.000 0.000 0.199 35 Q C 2.206 178.166 176.000 -0.067 0.000 0.966 35 Q CA 1.995 57.765 55.803 -0.055 0.000 0.845 35 Q CB -0.422 28.292 28.738 -0.040 0.000 0.907 35 Q HN 0.589 nan 8.270 nan 0.000 0.439 36 S N -0.725 114.938 115.700 -0.063 0.000 2.368 36 S HA -0.099 4.371 4.470 -0.000 0.000 0.224 36 S C 1.846 176.383 174.600 -0.106 0.000 1.029 36 S CA 1.113 59.271 58.200 -0.071 0.000 0.988 36 S CB -0.336 62.831 63.200 -0.053 0.000 0.838 36 S HN 0.508 nan 8.310 nan 0.000 0.462 37 L N 0.968 122.115 121.223 -0.127 0.000 2.042 37 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 37 L C 2.557 179.282 176.870 -0.242 0.000 1.076 37 L CA 1.223 55.935 54.840 -0.214 0.000 0.749 37 L CB -0.544 41.376 42.059 -0.231 0.000 0.893 37 L HN 0.364 nan 8.230 nan 0.000 0.432 38 L N -0.514 120.603 121.223 -0.176 0.000 2.012 38 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 38 L C 2.648 179.432 176.870 -0.143 0.000 1.073 38 L CA 1.443 56.184 54.840 -0.164 0.000 0.748 38 L CB -0.432 41.561 42.059 -0.110 0.000 0.891 38 L HN 0.280 nan 8.230 nan 0.000 0.431 39 E N -0.090 120.044 120.200 -0.111 0.000 2.051 39 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 39 E C 1.976 178.518 176.600 -0.096 0.000 0.991 39 E CA 2.020 58.369 56.400 -0.085 0.000 0.799 39 E CB -0.105 29.556 29.700 -0.065 0.000 0.748 39 E HN 0.269 nan 8.360 nan 0.000 0.449 40 T N 0.934 115.414 114.554 -0.123 0.000 2.720 40 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 40 T C 1.777 176.390 174.700 -0.146 0.000 1.037 40 T CA 1.417 63.442 62.100 -0.125 0.000 1.144 40 T CB -0.264 68.514 68.868 -0.151 0.000 0.864 40 T HN 0.139 nan 8.240 nan 0.000 0.444 41 L N 0.497 121.574 121.223 -0.244 0.000 2.046 41 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 41 L C 2.648 179.461 176.870 -0.095 0.000 1.077 41 L CA 0.889 55.554 54.840 -0.292 0.000 0.747 41 L CB -0.670 41.064 42.059 -0.542 0.000 0.896 41 L HN 0.147 nan 8.230 nan 0.000 0.432 42 V N -0.297 119.567 119.914 -0.083 0.000 2.358 42 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 42 V C 2.474 178.568 176.094 0.002 0.000 1.047 42 V CA 1.840 64.128 62.300 -0.020 0.000 1.035 42 V CB -0.298 31.504 31.823 -0.035 0.000 0.658 42 V HN 0.404 nan 8.190 nan 0.000 0.452 43 E N 0.272 120.461 120.200 -0.018 0.000 2.152 43 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 43 E C 2.273 178.882 176.600 0.014 0.000 0.983 43 E CA 1.084 57.481 56.400 -0.005 0.000 0.818 43 E CB -0.180 29.510 29.700 -0.017 0.000 0.758 43 E HN 0.433 nan 8.360 nan 0.000 0.467 44 R N -1.258 119.258 120.500 0.026 0.000 2.083 44 R HA -0.049 4.291 4.340 -0.000 0.000 0.237 44 R C 1.633 177.981 176.300 0.081 0.000 1.137 44 R CA 1.403 57.541 56.100 0.064 0.000 0.951 44 R CB -0.197 30.172 30.300 0.116 0.000 0.851 44 R HN 0.385 nan 8.270 nan 0.000 0.434 45 G N -1.995 106.871 108.800 0.111 0.000 2.232 45 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.226 45 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.226 45 G C 0.704 175.654 174.900 0.084 0.000 0.996 45 G CA 0.042 45.193 45.100 0.086 0.000 0.626 45 G HN 0.530 nan 8.290 nan 0.000 0.509 46 G N -0.304 108.539 108.800 0.071 0.000 3.233 46 G HA2 0.442 4.402 3.960 -0.000 0.000 0.227 46 G HA3 0.442 4.402 3.960 -0.000 0.000 0.227 46 G C 0.108 174.834 174.900 -0.291 0.000 1.175 46 G CA -0.116 44.894 45.100 -0.149 0.000 0.781 46 G HN 0.421 nan 8.290 nan 0.000 0.542 47 Y N 0.079 120.381 120.300 0.002 0.000 2.335 47 Y HA 0.473 5.023 4.550 -0.000 0.000 0.339 47 Y C 1.273 177.172 175.900 -0.001 0.000 0.987 47 Y CA -0.535 57.568 58.100 0.004 0.000 1.140 47 Y CB 2.034 40.493 38.460 -0.001 0.000 1.173 47 Y HN 0.049 nan 8.280 nan 0.000 0.486 48 A N 3.397 126.271 122.820 0.089 0.000 2.066 48 A HA 0.133 4.453 4.320 -0.000 0.000 0.218 48 A C 0.062 177.688 177.584 0.070 0.000 1.157 48 A CA 0.928 53.002 52.037 0.061 0.000 0.670 48 A CB 0.008 19.027 19.000 0.031 0.000 0.804 48 A HN 0.633 nan 8.150 nan 0.000 0.453 49 L N -1.469 119.815 121.223 0.102 0.000 2.513 49 L HA 0.573 4.913 4.340 -0.000 0.000 0.261 49 L C -1.777 175.136 176.870 0.072 0.000 0.945 49 L CA -0.445 54.435 54.840 0.067 0.000 0.848 49 L CB 2.399 44.488 42.059 0.050 0.000 1.334 49 L HN -0.145 nan 8.230 nan 0.000 0.407 50 V N 4.144 124.069 119.914 0.018 0.000 2.409 50 V HA 0.809 4.929 4.120 -0.000 0.000 0.290 50 V C 0.197 176.267 176.094 -0.040 0.000 1.017 50 V CA -0.271 62.012 62.300 -0.027 0.000 0.841 50 V CB 1.379 33.157 31.823 -0.076 0.000 1.003 50 V HN 0.948 nan 8.190 nan 0.000 0.426 51 A N 5.078 127.864 122.820 -0.055 0.000 2.328 51 A HA 0.812 5.132 4.320 -0.000 0.000 0.284 51 A C -0.458 177.069 177.584 -0.095 0.000 1.160 51 A CA -0.329 51.664 52.037 -0.073 0.000 0.818 51 A CB 0.867 19.815 19.000 -0.086 0.000 1.087 51 A HN 0.733 nan 8.150 nan 0.000 0.504 52 V N 2.936 122.809 119.914 -0.069 0.000 2.588 52 V HA 0.231 4.350 4.120 -0.000 0.000 0.304 52 V C -0.286 175.782 176.094 -0.043 0.000 1.042 52 V CA -0.924 61.339 62.300 -0.061 0.000 0.877 52 V CB 1.854 33.646 31.823 -0.050 0.000 0.996 52 V HN 0.986 nan 8.190 nan 0.000 0.425 53 D N 3.046 123.424 120.400 -0.037 0.000 2.450 53 D HA -0.013 4.627 4.640 -0.000 0.000 0.247 53 D C 1.185 177.480 176.300 -0.008 0.000 1.162 53 D CA 0.486 54.479 54.000 -0.011 0.000 0.879 53 D CB 1.192 41.994 40.800 0.003 0.000 1.163 53 D HN 0.710 nan 8.370 nan 0.000 0.472 54 E N 2.533 122.732 120.200 -0.002 0.000 2.219 54 E HA -0.231 4.119 4.350 -0.000 0.000 0.198 54 E C 1.525 178.124 176.600 -0.001 0.000 0.998 54 E CA 1.107 57.506 56.400 -0.002 0.000 0.818 54 E CB 0.038 29.740 29.700 0.002 0.000 0.741 54 E HN 0.631 nan 8.360 nan 0.000 0.477 55 A N 0.257 123.079 122.820 0.003 0.000 2.216 55 A HA -0.054 4.266 4.320 -0.000 0.000 0.214 55 A C 1.759 179.342 177.584 -0.001 0.000 1.160 55 A CA 0.598 52.637 52.037 0.003 0.000 0.725 55 A CB -0.087 18.917 19.000 0.007 0.000 0.784 55 A HN 0.158 nan 8.150 nan 0.000 0.472 56 L N -1.272 119.948 121.223 -0.005 0.000 2.667 56 L HA 0.325 4.665 4.340 -0.000 0.000 0.232 56 L C -0.192 176.669 176.870 -0.014 0.000 1.138 56 L CA -0.006 54.828 54.840 -0.009 0.000 0.921 56 L CB 0.557 42.608 42.059 -0.012 0.000 1.180 56 L HN 0.273 nan 8.230 nan 0.000 0.487 57 L N 0.164 121.380 121.223 -0.013 0.000 2.489 57 L HA 0.404 4.743 4.340 -0.000 0.000 0.257 57 L C -1.850 175.013 176.870 -0.011 0.000 1.215 57 L CA -1.079 53.752 54.840 -0.015 0.000 0.915 57 L CB 0.973 43.021 42.059 -0.018 0.000 1.146 57 L HN -0.218 nan 8.230 nan 0.000 0.494 58 P HA 0.005 nan 4.420 nan 0.000 0.220 58 P C -0.427 176.869 177.300 -0.008 0.000 1.148 58 P CA 0.933 64.029 63.100 -0.008 0.000 0.803 58 P CB 0.225 31.920 31.700 -0.008 0.000 0.782 59 D N -2.392 118.003 120.400 -0.010 0.000 2.312 59 D HA 0.115 4.755 4.640 -0.000 0.000 0.229 59 D C -2.464 173.829 176.300 -0.011 0.000 1.337 59 D CA -1.567 52.428 54.000 -0.009 0.000 0.964 59 D CB 0.599 41.394 40.800 -0.008 0.000 1.456 59 D HN -0.187 nan 8.370 nan 0.000 0.547 60 P HA -0.052 nan 4.420 nan 0.000 0.222 60 P C 1.122 178.415 177.300 -0.011 0.000 1.147 60 P CA 0.701 63.793 63.100 -0.013 0.000 0.790 60 P CB 0.533 32.227 31.700 -0.011 0.000 0.780 61 E N -0.157 120.038 120.200 -0.009 0.000 2.072 61 E HA -0.170 4.179 4.350 -0.000 0.000 0.191 61 E C 2.294 178.888 176.600 -0.009 0.000 0.985 61 E CA 0.741 57.136 56.400 -0.008 0.000 0.801 61 E CB -0.171 29.525 29.700 -0.006 0.000 0.750 61 E HN -0.061 nan 8.360 nan 0.000 0.452 62 R N -0.164 120.330 120.500 -0.010 0.000 2.092 62 R HA -0.074 4.266 4.340 -0.000 0.000 0.231 62 R C 2.159 178.451 176.300 -0.014 0.000 1.119 62 R CA 1.079 57.172 56.100 -0.011 0.000 0.970 62 R CB -0.217 30.077 30.300 -0.010 0.000 0.864 62 R HN 0.217 nan 8.270 nan 0.000 0.440 63 A N 0.196 123.006 122.820 -0.017 0.000 1.933 63 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 63 A C 2.247 179.818 177.584 -0.022 0.000 1.175 63 A CA 1.357 53.381 52.037 -0.021 0.000 0.628 63 A CB -0.410 18.575 19.000 -0.025 0.000 0.814 63 A HN 0.186 nan 8.150 nan 0.000 0.444 64 V N 0.093 119.996 119.914 -0.018 0.000 2.358 64 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 64 V C 2.536 178.622 176.094 -0.014 0.000 1.047 64 V CA 2.258 64.549 62.300 -0.016 0.000 1.035 64 V CB -0.662 31.154 31.823 -0.012 0.000 0.658 64 V HN 0.828 nan 8.190 nan 0.000 0.452 65 E N 0.514 120.707 120.200 -0.012 0.000 2.051 65 E HA -0.263 4.087 4.350 -0.000 0.000 0.192 65 E C 2.407 179.000 176.600 -0.012 0.000 0.991 65 E CA 1.419 57.813 56.400 -0.011 0.000 0.799 65 E CB -0.137 29.558 29.700 -0.009 0.000 0.748 65 E HN 0.523 nan 8.360 nan 0.000 0.449 66 R N 0.296 120.787 120.500 -0.014 0.000 2.113 66 R HA -0.187 4.153 4.340 -0.000 0.000 0.244 66 R C 2.656 178.944 176.300 -0.019 0.000 1.142 66 R CA 1.891 57.981 56.100 -0.017 0.000 0.953 66 R CB -0.573 29.716 30.300 -0.019 0.000 0.860 66 R HN 0.294 nan 8.270 nan 0.000 0.438 67 L N -0.070 121.140 121.223 -0.022 0.000 2.042 67 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 67 L C 2.534 179.394 176.870 -0.017 0.000 1.076 67 L CA 1.069 55.895 54.840 -0.023 0.000 0.749 67 L CB -0.392 41.652 42.059 -0.026 0.000 0.893 67 L HN 0.242 nan 8.230 nan 0.000 0.432 68 M N -0.650 118.942 119.600 -0.014 0.000 2.213 68 M HA -0.156 4.324 4.480 -0.000 0.000 0.263 68 M C 2.077 178.372 176.300 -0.010 0.000 1.062 68 M CA 1.601 56.895 55.300 -0.010 0.000 1.105 68 M CB -1.047 31.548 32.600 -0.008 0.000 1.385 68 M HN 0.207 nan 8.290 nan 0.000 0.417 69 R N -0.466 120.027 120.500 -0.011 0.000 2.310 69 R HA 0.118 4.457 4.340 -0.000 0.000 0.202 69 R C 1.722 178.015 176.300 -0.012 0.000 0.933 69 R CA 0.391 56.485 56.100 -0.010 0.000 1.054 69 R CB -0.218 30.077 30.300 -0.010 0.000 0.985 69 R HN 0.399 nan 8.270 nan 0.000 0.489 70 G N -0.126 108.665 108.800 -0.015 0.000 3.189 70 G HA2 -0.041 3.918 3.960 -0.000 0.000 0.225 70 G HA3 -0.041 3.918 3.960 -0.000 0.000 0.225 70 G C 1.135 176.025 174.900 -0.017 0.000 1.159 70 G CA -0.381 44.708 45.100 -0.018 0.000 0.763 70 G HN 0.143 nan 8.290 nan 0.000 0.549 71 R N 0.191 120.683 120.500 -0.014 0.000 2.189 71 R HA 0.022 4.362 4.340 -0.000 0.000 0.223 71 R C -0.294 175.998 176.300 -0.014 0.000 1.092 71 R CA 0.704 56.796 56.100 -0.012 0.000 0.989 71 R CB 0.023 30.317 30.300 -0.010 0.000 0.876 71 R HN 0.149 nan 8.270 nan 0.000 0.457 72 D N -0.213 120.178 120.400 -0.015 0.000 4.260 72 D HA -0.101 4.539 4.640 -0.000 0.000 0.245 72 D C -1.387 174.901 176.300 -0.020 0.000 1.060 72 D CA 0.361 54.351 54.000 -0.017 0.000 1.146 72 D CB -1.011 39.778 40.800 -0.018 0.000 0.837 72 D HN -0.024 nan 8.370 nan 0.000 0.390 73 L N 2.831 124.042 121.223 -0.020 0.000 2.418 73 L HA 0.308 4.647 4.340 -0.000 0.000 0.274 73 L C -1.041 175.812 176.870 -0.028 0.000 1.135 73 L CA -0.861 53.967 54.840 -0.020 0.000 0.870 73 L CB -0.339 41.711 42.059 -0.016 0.000 1.154 73 L HN 0.133 nan 8.230 nan 0.000 0.462 74 P HA 0.124 nan 4.420 nan 0.000 0.273 74 P C -0.278 177.007 177.300 -0.026 0.000 1.319 74 P CA -0.396 62.687 63.100 -0.028 0.000 0.885 74 P CB 0.304 31.992 31.700 -0.019 0.000 1.015 75 V N 4.520 124.412 119.914 -0.036 0.000 2.872 75 V HA -0.114 4.006 4.120 -0.000 0.000 0.302 75 V C 0.883 176.967 176.094 -0.016 0.000 1.166 75 V CA 0.672 62.954 62.300 -0.030 0.000 1.298 75 V CB -0.312 31.480 31.823 -0.050 0.000 0.894 75 V HN 0.400 nan 8.190 nan 0.000 0.509 76 L N 5.382 126.602 121.223 -0.006 0.000 2.409 76 L HA 0.578 4.918 4.340 -0.000 0.000 0.272 76 L C -0.930 175.942 176.870 0.004 0.000 0.980 76 L CA -0.596 54.243 54.840 -0.001 0.000 0.826 76 L CB 1.894 43.953 42.059 0.000 0.000 1.268 76 L HN 0.502 nan 8.230 nan 0.000 0.407 77 L N 6.391 127.617 121.223 0.005 0.000 2.471 77 L HA 0.555 4.895 4.340 -0.000 0.000 0.263 77 L C -2.224 174.650 176.870 0.006 0.000 0.985 77 L CA -0.977 53.867 54.840 0.007 0.000 0.868 77 L CB 1.552 43.616 42.059 0.007 0.000 1.203 77 L HN 0.326 nan 8.230 nan 0.000 0.429 78 P HA 0.395 nan 4.420 nan 0.000 0.275 78 P C -1.160 176.142 177.300 0.004 0.000 1.227 78 P CA -0.262 62.842 63.100 0.005 0.000 0.781 78 P CB 1.449 33.152 31.700 0.005 0.000 0.906 79 I N 1.545 122.118 120.570 0.005 0.000 2.534 79 I HA 0.206 4.376 4.170 -0.000 0.000 0.288 79 I C 1.243 177.364 176.117 0.007 0.000 1.077 79 I CA -0.957 60.346 61.300 0.004 0.000 1.051 79 I CB 1.295 39.300 38.000 0.008 0.000 1.234 79 I HN 0.420 nan 8.210 nan 0.000 0.425 80 A N 5.118 127.941 122.820 0.004 0.000 1.834 80 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 80 A C 1.316 178.905 177.584 0.009 0.000 1.203 80 A CA 1.885 53.925 52.037 0.006 0.000 0.621 80 A CB -0.666 18.336 19.000 0.004 0.000 0.841 80 A HN 0.876 nan 8.150 nan 0.000 0.446 81 G N -1.029 107.780 108.800 0.015 0.000 4.662 81 G HA2 0.472 4.432 3.960 -0.000 0.000 0.328 81 G HA3 0.472 4.432 3.960 -0.000 0.000 0.328 81 G C 0.576 175.477 174.900 0.002 0.000 1.451 81 G CA -0.362 44.744 45.100 0.009 0.000 1.154 81 G HN 0.300 nan 8.290 nan 0.000 0.547 82 L N 0.201 121.420 121.223 -0.006 0.000 2.089 82 L HA -0.236 4.104 4.340 -0.000 0.000 0.213 82 L C 2.968 179.714 176.870 -0.207 0.000 1.079 82 L CA 1.329 56.140 54.840 -0.048 0.000 0.758 82 L CB -0.227 41.822 42.059 -0.016 0.000 0.891 82 L HN 0.349 nan 8.230 nan 0.000 0.433 83 K N 0.379 120.695 120.400 -0.141 0.000 2.097 83 K HA -0.273 4.046 4.320 -0.000 0.000 0.214 83 K C 1.684 178.026 176.600 -0.429 0.000 1.052 83 K CA 2.265 58.452 56.287 -0.167 0.000 0.932 83 K CB -0.254 32.229 32.500 -0.029 0.000 0.716 83 K HN 0.434 nan 8.250 nan 0.000 0.455 84 E N -0.263 119.736 120.200 -0.335 0.000 2.512 84 E HA -0.000 4.349 4.350 -0.000 0.000 0.195 84 E C 1.016 177.160 176.600 -0.760 0.000 1.083 84 E CA 0.208 56.382 56.400 -0.377 0.000 0.873 84 E CB 0.248 29.846 29.700 -0.170 0.000 0.897 84 E HN 0.289 nan 8.360 nan 0.000 0.514 85 A N 0.453 122.657 122.820 -1.027 0.000 2.263 85 A HA -0.041 4.279 4.320 -0.000 0.000 0.205 85 A C 0.338 177.365 177.584 -0.928 0.000 1.226 85 A CA 0.446 51.769 52.037 -1.191 0.000 0.810 85 A CB -0.664 17.869 19.000 -0.779 0.000 0.784 85 A HN 0.291 nan 8.150 nan 0.000 0.486 86 F N -1.395 118.397 119.950 -0.263 0.000 2.818 86 F HA 0.233 4.760 4.527 -0.000 0.000 0.369 86 F C 1.275 176.950 175.800 -0.208 0.000 1.327 86 F CA -0.523 57.368 58.000 -0.182 0.000 1.211 86 F CB 0.115 39.062 39.000 -0.087 0.000 1.036 86 F HN 0.140 nan 8.300 nan 0.000 0.510 87 Q N 1.055 120.736 119.800 -0.198 0.000 2.134 87 Q HA 0.239 4.579 4.340 -0.000 0.000 0.195 87 Q C 1.196 177.061 176.000 -0.226 0.000 0.958 87 Q CA 0.617 56.319 55.803 -0.168 0.000 0.840 87 Q CB 0.365 29.011 28.738 -0.154 0.000 0.918 87 Q HN 0.426 nan 8.270 nan 0.000 0.467 88 G N -0.416 108.234 108.800 -0.249 0.000 2.542 88 G HA2 0.304 4.264 3.960 -0.000 0.000 0.311 88 G HA3 0.304 4.264 3.960 -0.000 0.000 0.311 88 G C -1.013 173.762 174.900 -0.207 0.000 1.298 88 G CA -0.609 44.338 45.100 -0.255 0.000 0.973 88 G HN 0.186 nan 8.290 nan 0.000 0.487 89 H N 1.692 120.773 119.070 0.019 0.000 3.332 89 H HA 0.148 4.704 4.556 -0.000 0.000 0.235 89 H C -0.502 174.849 175.328 0.037 0.000 1.633 89 H CA 0.171 56.239 56.048 0.034 0.000 1.288 89 H CB 0.507 30.285 29.762 0.027 0.000 1.547 89 H HN 0.397 nan 8.280 nan 0.000 0.622 90 D N 0.588 121.054 120.400 0.111 0.000 2.879 90 D HA 0.073 4.713 4.640 -0.000 0.000 0.351 90 D C 1.347 177.712 176.300 0.108 0.000 1.239 90 D CA -0.257 53.807 54.000 0.107 0.000 0.771 90 D CB 0.144 41.000 40.800 0.094 0.000 1.176 90 D HN -0.018 nan 8.370 nan 0.000 0.496 91 V N 0.362 120.342 119.914 0.109 0.000 2.277 91 V HA -0.305 3.815 4.120 -0.000 0.000 0.253 91 V C 2.322 178.496 176.094 0.134 0.000 1.067 91 V CA 2.196 64.558 62.300 0.104 0.000 1.047 91 V CB -0.365 31.557 31.823 0.165 0.000 0.649 91 V HN 0.467 nan 8.190 nan 0.000 0.447 92 E N 0.089 120.357 120.200 0.114 0.000 2.017 92 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 92 E C 2.354 179.015 176.600 0.102 0.000 0.997 92 E CA 1.371 57.829 56.400 0.097 0.000 0.804 92 E CB -0.644 29.099 29.700 0.072 0.000 0.757 92 E HN 0.560 nan 8.360 nan 0.000 0.448 93 G N 0.350 109.210 108.800 0.100 0.000 2.599 93 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.219 93 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.219 93 G C 1.399 176.364 174.900 0.107 0.000 1.193 93 G CA 1.401 46.555 45.100 0.090 0.000 0.778 93 G HN 0.463 nan 8.290 nan 0.000 0.589 94 Y N 0.653 120.953 120.300 0.001 0.000 2.139 94 Y HA -0.251 4.299 4.550 -0.000 0.000 0.282 94 Y C 2.939 178.829 175.900 -0.017 0.000 1.179 94 Y CA 2.363 60.453 58.100 -0.016 0.000 1.161 94 Y CB -0.062 38.377 38.460 -0.036 0.000 0.970 94 Y HN 0.119 nan 8.280 nan 0.000 0.511 95 M N -0.292 119.393 119.600 0.142 0.000 2.077 95 M HA -0.180 4.300 4.480 -0.000 0.000 0.261 95 M C 2.357 178.654 176.300 -0.004 0.000 1.070 95 M CA 1.738 57.075 55.300 0.062 0.000 1.125 95 M CB -1.380 31.276 32.600 0.094 0.000 1.339 95 M HN 0.253 nan 8.290 nan 0.000 0.409 96 R N 0.084 120.593 120.500 0.015 0.000 2.139 96 R HA -0.221 4.119 4.340 -0.000 0.000 0.243 96 R C 2.030 178.318 176.300 -0.020 0.000 1.145 96 R CA 1.774 57.877 56.100 0.005 0.000 0.976 96 R CB 0.037 30.348 30.300 0.019 0.000 0.866 96 R HN 0.252 nan 8.270 nan 0.000 0.449 97 E N 0.404 120.571 120.200 -0.054 0.000 2.030 97 E HA -0.120 4.229 4.350 -0.000 0.000 0.189 97 E C 1.802 178.323 176.600 -0.132 0.000 0.974 97 E CA 0.717 57.066 56.400 -0.085 0.000 0.807 97 E CB -0.455 29.189 29.700 -0.094 0.000 0.771 97 E HN 0.204 nan 8.360 nan 0.000 0.451 98 L N 0.346 121.429 121.223 -0.234 0.000 2.010 98 L HA -0.204 4.136 4.340 -0.000 0.000 0.219 98 L C 2.275 179.080 176.870 -0.108 0.000 1.077 98 L CA 1.878 56.580 54.840 -0.231 0.000 0.773 98 L CB -0.953 40.916 42.059 -0.317 0.000 0.892 98 L HN 0.145 nan 8.230 nan 0.000 0.436 99 V N -0.129 119.745 119.914 -0.066 0.000 2.332 99 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 99 V C 2.817 178.917 176.094 0.010 0.000 1.055 99 V CA 2.171 64.462 62.300 -0.015 0.000 1.038 99 V CB -0.773 31.051 31.823 0.002 0.000 0.651 99 V HN 0.526 nan 8.190 nan 0.000 0.450 100 R N -0.130 120.370 120.500 -0.000 0.000 2.115 100 R HA -0.165 4.174 4.340 -0.000 0.000 0.230 100 R C 2.378 178.671 176.300 -0.012 0.000 1.111 100 R CA 1.480 57.588 56.100 0.014 0.000 0.976 100 R CB -0.067 30.235 30.300 0.003 0.000 0.870 100 R HN 0.502 nan 8.270 nan 0.000 0.445 101 K N -0.909 119.468 120.400 -0.039 0.000 2.001 101 K HA -0.068 4.251 4.320 -0.000 0.000 0.208 101 K C 2.060 178.641 176.600 -0.031 0.000 1.048 101 K CA 2.103 58.362 56.287 -0.046 0.000 0.932 101 K CB -0.119 32.340 32.500 -0.069 0.000 0.715 101 K HN 0.192 nan 8.250 nan 0.000 0.437 102 T N 1.445 115.984 114.554 -0.025 0.000 2.612 102 T HA -0.100 4.250 4.350 -0.000 0.000 0.259 102 T C 1.882 176.590 174.700 0.013 0.000 1.065 102 T CA 1.046 63.140 62.100 -0.011 0.000 1.167 102 T CB -0.238 68.623 68.868 -0.012 0.000 0.863 102 T HN 0.146 nan 8.240 nan 0.000 0.407 103 I N 0.722 121.321 120.570 0.048 0.000 3.428 103 I HA 0.173 4.343 4.170 -0.000 0.000 0.286 103 I C 1.525 177.702 176.117 0.100 0.000 1.287 103 I CA 0.509 61.878 61.300 0.115 0.000 1.396 103 I CB -0.426 37.677 38.000 0.170 0.000 1.062 103 I HN 0.604 nan 8.210 nan 0.000 0.471 104 G N 0.848 109.656 108.800 0.013 0.000 2.143 104 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.248 104 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.248 104 G C 0.057 174.834 174.900 -0.206 0.000 0.991 104 G CA 0.020 45.054 45.100 -0.110 0.000 0.689 104 G HN 0.372 nan 8.290 nan 0.000 0.522 105 F N -0.041 119.897 119.950 -0.020 0.000 2.551 105 F HA 0.532 5.059 4.527 -0.000 0.000 0.316 105 F C 0.369 176.158 175.800 -0.018 0.000 1.089 105 F CA -0.881 57.109 58.000 -0.016 0.000 0.915 105 F CB 1.832 40.824 39.000 -0.014 0.000 1.186 105 F HN 0.064 nan 8.300 nan 0.000 0.456 106 D N 2.309 122.850 120.400 0.234 0.000 2.358 106 D HA 0.461 5.101 4.640 -0.000 0.000 0.244 106 D C -1.073 175.298 176.300 0.119 0.000 1.163 106 D CA 0.074 54.153 54.000 0.131 0.000 0.945 106 D CB 1.063 41.916 40.800 0.088 0.000 1.152 106 D HN 0.464 nan 8.370 nan 0.000 0.451 107 I N 0.403 121.008 120.570 0.057 0.000 2.769 107 I HA 0.338 4.508 4.170 -0.000 0.000 0.298 107 I C -1.300 174.826 176.117 0.015 0.000 1.128 107 I CA -0.833 60.479 61.300 0.020 0.000 1.031 107 I CB 1.524 39.526 38.000 0.004 0.000 1.235 107 I HN 0.233 nan 8.210 nan 0.000 0.423 108 K N 8.063 128.464 120.400 0.003 0.000 2.354 108 K HA 0.498 4.818 4.320 -0.000 0.000 0.257 108 K C -1.066 175.535 176.600 0.003 0.000 1.062 108 K CA -0.450 55.841 56.287 0.006 0.000 0.971 108 K CB 1.365 33.867 32.500 0.003 0.000 1.305 108 K HN 0.519 nan 8.250 nan 0.000 0.449 109 L N 0.000 121.229 121.223 0.010 0.000 2.949 109 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 109 L CA 0.000 54.847 54.840 0.012 0.000 0.813 109 L CB 0.000 42.070 42.059 0.018 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502