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 1r1t_1_B DATA FIRST_RESID 20 DATA SEQUENCE AIASELQAIA PEVAQSLAEF FAVLADPNRL RLLSLLARSE LCVGDLAQAI DATA SEQUENCE GVSESAVSHQ LRSLRNLRLV SYRKQGRHVY YQLQDHHIVA LYQNALDHL 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.585 177.584 0.001 0.000 1.274 20 A CA 0.000 52.038 52.037 0.001 0.000 0.836 20 A CB 0.000 19.001 19.000 0.001 0.000 0.831 21 I N -2.267 118.304 120.570 0.001 0.000 3.891 21 I HA 0.613 4.783 4.170 -0.000 0.000 0.331 21 I C 1.521 177.639 176.117 0.001 0.000 1.406 21 I CA 0.604 61.904 61.300 0.001 0.000 1.139 21 I CB 0.316 38.316 38.000 0.001 0.000 1.056 21 I HN 0.117 nan 8.210 nan 0.000 0.399 22 A N 1.677 124.497 122.820 0.001 0.000 1.917 22 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 22 A C 2.399 179.983 177.584 0.001 0.000 1.182 22 A CA 2.431 54.468 52.037 0.001 0.000 0.633 22 A CB -0.842 18.159 19.000 0.001 0.000 0.819 22 A HN 0.560 nan 8.150 nan 0.000 0.448 23 S N -1.048 114.653 115.700 0.001 0.000 2.507 23 S HA -0.079 4.391 4.470 -0.000 0.000 0.235 23 S C 1.484 176.084 174.600 0.000 0.000 0.988 23 S CA 1.159 59.359 58.200 0.000 0.000 0.944 23 S CB -0.076 63.125 63.200 0.000 0.000 0.762 23 S HN 0.758 nan 8.310 nan 0.000 0.526 24 E N 0.344 120.544 120.200 0.000 0.000 2.501 24 E HA 0.206 4.556 4.350 -0.000 0.000 0.201 24 E C -0.474 176.126 176.600 -0.000 0.000 1.016 24 E CA -0.104 56.296 56.400 0.000 0.000 0.920 24 E CB 0.282 29.982 29.700 0.000 0.000 1.023 24 E HN 0.384 nan 8.360 nan 0.000 0.474 25 L N 2.021 123.244 121.223 0.000 0.000 2.325 25 L HA 0.445 4.785 4.340 -0.000 0.000 0.278 25 L C -0.362 176.509 176.870 0.000 0.000 1.023 25 L CA -0.770 54.070 54.840 0.000 0.000 0.811 25 L CB 1.677 43.736 42.059 0.001 0.000 1.249 25 L HN 0.036 nan 8.230 nan 0.000 0.431 26 Q N 1.825 121.625 119.800 0.000 0.000 2.345 26 Q HA 0.769 5.109 4.340 -0.000 0.000 0.275 26 Q C -1.205 174.795 176.000 0.001 0.000 1.063 26 Q CA -0.972 54.831 55.803 0.000 0.000 0.819 26 Q CB 2.332 31.070 28.738 -0.000 0.000 1.356 26 Q HN 0.631 nan 8.270 nan 0.000 0.418 27 A N 2.618 125.439 122.820 0.002 0.000 2.366 27 A HA 0.482 4.802 4.320 -0.000 0.000 0.249 27 A C 0.536 178.122 177.584 0.003 0.000 1.084 27 A CA -0.757 51.282 52.037 0.004 0.000 0.794 27 A CB -0.092 18.911 19.000 0.006 0.000 1.034 27 A HN 0.786 nan 8.150 nan 0.000 0.491 28 I N -0.511 120.062 120.570 0.004 0.000 2.872 28 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 28 I C 0.797 176.915 176.117 0.002 0.000 1.216 28 I CA -0.282 61.019 61.300 0.001 0.000 1.424 28 I CB 0.022 38.023 38.000 0.002 0.000 1.351 28 I HN 0.718 nan 8.210 nan 0.000 0.592 29 A N 6.647 129.466 122.820 -0.002 0.000 2.520 29 A HA 0.241 4.561 4.320 -0.000 0.000 0.235 29 A C -0.909 176.677 177.584 0.003 0.000 1.065 29 A CA -0.861 51.175 52.037 -0.001 0.000 0.764 29 A CB -0.529 18.468 19.000 -0.005 0.000 1.002 29 A HN 0.822 nan 8.150 nan 0.000 0.502 30 P HA -0.242 nan 4.420 nan 0.000 0.216 30 P C 1.053 178.358 177.300 0.008 0.000 1.150 30 P CA 1.774 64.879 63.100 0.008 0.000 0.837 30 P CB 0.011 31.715 31.700 0.008 0.000 0.786 31 E N 0.284 120.486 120.200 0.003 0.000 2.150 31 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 31 E C 2.002 178.601 176.600 -0.002 0.000 0.985 31 E CA 1.016 57.417 56.400 0.001 0.000 0.814 31 E CB -1.405 28.294 29.700 -0.002 0.000 0.752 31 E HN 0.121 nan 8.360 nan 0.000 0.466 32 V N 1.872 121.782 119.914 -0.006 0.000 2.453 32 V HA -0.118 4.002 4.120 -0.000 0.000 0.247 32 V C 2.673 178.764 176.094 -0.004 0.000 1.048 32 V CA 1.585 63.876 62.300 -0.015 0.000 1.049 32 V CB -0.651 31.160 31.823 -0.020 0.000 0.672 32 V HN 0.417 nan 8.190 nan 0.000 0.457 33 A N -0.281 122.546 122.820 0.012 0.000 1.930 33 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 33 A C 2.166 179.776 177.584 0.042 0.000 1.175 33 A CA 2.042 54.098 52.037 0.033 0.000 0.627 33 A CB -0.453 18.567 19.000 0.033 0.000 0.815 33 A HN 0.523 nan 8.150 nan 0.000 0.443 34 Q N 0.203 120.020 119.800 0.029 0.000 2.079 34 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 34 Q C 2.242 178.261 176.000 0.033 0.000 0.974 34 Q CA 2.232 58.055 55.803 0.033 0.000 0.840 34 Q CB -0.629 28.123 28.738 0.023 0.000 0.898 34 Q HN 0.537 nan 8.270 nan 0.000 0.430 35 S N -0.862 114.846 115.700 0.014 0.000 2.382 35 S HA -0.111 4.359 4.470 -0.000 0.000 0.228 35 S C 1.729 176.330 174.600 0.002 0.000 1.027 35 S CA 1.166 59.367 58.200 0.003 0.000 0.991 35 S CB -0.367 62.819 63.200 -0.024 0.000 0.823 35 S HN 0.448 nan 8.310 nan 0.000 0.469 36 L N 1.599 122.817 121.223 -0.009 0.000 2.109 36 L HA 0.268 4.608 4.340 -0.000 0.000 0.207 36 L C 2.491 179.395 176.870 0.056 0.000 1.086 36 L CA 1.759 56.574 54.840 -0.041 0.000 0.760 36 L CB -1.141 40.911 42.059 -0.012 0.000 0.910 36 L HN 0.341 nan 8.230 nan 0.000 0.437 37 A N -0.913 121.985 122.820 0.129 0.000 1.930 37 A HA -0.200 4.119 4.320 -0.000 0.000 0.217 37 A C 2.175 179.847 177.584 0.147 0.000 1.175 37 A CA 1.666 53.819 52.037 0.193 0.000 0.627 37 A CB -0.521 18.557 19.000 0.129 0.000 0.815 37 A HN 0.564 nan 8.150 nan 0.000 0.443 38 E N -1.450 118.805 120.200 0.093 0.000 2.106 38 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 38 E C 1.704 178.346 176.600 0.071 0.000 0.984 38 E CA 1.160 57.603 56.400 0.072 0.000 0.806 38 E CB -0.240 29.494 29.700 0.057 0.000 0.750 38 E HN 0.697 nan 8.360 nan 0.000 0.458 39 F N 0.544 120.428 119.950 -0.109 0.000 2.102 39 F HA -0.194 4.333 4.527 0.000 0.000 0.298 39 F C 1.700 177.418 175.800 -0.137 0.000 1.105 39 F CA 1.295 59.183 58.000 -0.188 0.000 1.239 39 F CB -0.201 38.577 39.000 -0.370 0.000 0.991 39 F HN -0.078 nan 8.300 nan 0.000 0.474 40 F N 0.568 120.502 119.950 -0.026 0.000 2.234 40 F HA -0.009 4.518 4.527 -0.000 0.000 0.299 40 F C 2.571 178.294 175.800 -0.127 0.000 1.087 40 F CA 0.885 58.808 58.000 -0.128 0.000 1.340 40 F CB -1.575 37.428 39.000 0.005 0.000 1.031 40 F HN 0.078 nan 8.300 nan 0.000 0.500 41 A N -0.202 122.675 122.820 0.095 0.000 1.933 41 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 41 A C 2.383 179.956 177.584 -0.019 0.000 1.175 41 A CA 1.726 53.788 52.037 0.041 0.000 0.628 41 A CB -1.171 17.854 19.000 0.042 0.000 0.814 41 A HN 0.170 nan 8.150 nan 0.000 0.444 42 V N -0.070 119.799 119.914 -0.075 0.000 2.490 42 V HA -0.208 3.912 4.120 -0.000 0.000 0.250 42 V C 2.331 178.351 176.094 -0.124 0.000 1.061 42 V CA 1.760 63.999 62.300 -0.102 0.000 1.064 42 V CB -0.618 31.125 31.823 -0.132 0.000 0.670 42 V HN 0.568 nan 8.190 nan 0.000 0.461 43 L N 0.104 121.224 121.223 -0.171 0.000 2.492 43 L HA 0.174 4.514 4.340 -0.000 0.000 0.223 43 L C 1.747 178.598 176.870 -0.031 0.000 1.132 43 L CA 0.469 55.238 54.840 -0.117 0.000 0.850 43 L CB -0.357 41.618 42.059 -0.140 0.000 0.966 43 L HN 0.276 nan 8.230 nan 0.000 0.454 44 A N 0.111 122.921 122.820 -0.016 0.000 3.051 44 A HA 0.086 4.406 4.320 -0.000 0.000 0.257 44 A C -0.289 177.293 177.584 -0.003 0.000 1.785 44 A CA 0.182 52.220 52.037 0.000 0.000 1.420 44 A CB -0.646 18.358 19.000 0.008 0.000 1.063 44 A HN 0.187 nan 8.150 nan 0.000 0.630 45 D N 1.299 121.696 120.400 -0.005 0.000 2.616 45 D HA 0.209 4.849 4.640 -0.000 0.000 0.238 45 D C -2.137 174.164 176.300 0.002 0.000 1.354 45 D CA -1.311 52.686 54.000 -0.005 0.000 0.970 45 D CB 2.084 42.874 40.800 -0.017 0.000 1.369 45 D HN 0.116 nan 8.370 nan 0.000 0.585 46 P HA -0.151 nan 4.420 nan 0.000 0.216 46 P C 0.973 178.279 177.300 0.009 0.000 1.150 46 P CA 0.841 63.950 63.100 0.014 0.000 0.837 46 P CB 0.652 32.359 31.700 0.012 0.000 0.786 47 N N 0.092 118.792 118.700 0.000 0.000 2.142 47 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 47 N C 2.028 177.528 175.510 -0.017 0.000 1.023 47 N CA 0.999 54.045 53.050 -0.007 0.000 0.852 47 N CB -0.492 37.991 38.487 -0.008 0.000 0.998 47 N HN 0.248 nan 8.380 nan 0.000 0.424 48 R N 0.637 121.124 120.500 -0.021 0.000 2.075 48 R HA 0.062 4.402 4.340 -0.000 0.000 0.232 48 R C 2.317 178.600 176.300 -0.028 0.000 1.126 48 R CA 0.673 56.753 56.100 -0.034 0.000 0.963 48 R CB -0.297 29.980 30.300 -0.039 0.000 0.858 48 R HN 0.192 nan 8.270 nan 0.000 0.435 49 L N 0.221 121.444 121.223 -0.000 0.000 2.131 49 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 49 L C 2.536 179.414 176.870 0.013 0.000 1.092 49 L CA 1.244 56.102 54.840 0.031 0.000 0.759 49 L CB -0.351 41.763 42.059 0.091 0.000 0.903 49 L HN 0.162 nan 8.230 nan 0.000 0.435 50 R N 0.036 120.541 120.500 0.008 0.000 2.081 50 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 50 R C 2.301 178.582 176.300 -0.031 0.000 1.131 50 R CA 1.206 57.308 56.100 0.003 0.000 0.960 50 R CB -0.486 29.816 30.300 0.003 0.000 0.856 50 R HN 0.336 nan 8.270 nan 0.000 0.436 51 L N 0.765 121.960 121.223 -0.046 0.000 2.046 51 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 51 L C 2.436 179.250 176.870 -0.094 0.000 1.077 51 L CA 1.202 56.003 54.840 -0.064 0.000 0.747 51 L CB -0.395 41.621 42.059 -0.071 0.000 0.896 51 L HN 0.198 nan 8.230 nan 0.000 0.432 52 L N -0.554 120.591 121.223 -0.130 0.000 2.131 52 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 52 L C 2.837 179.464 176.870 -0.404 0.000 1.092 52 L CA 1.364 56.066 54.840 -0.231 0.000 0.759 52 L CB -0.688 41.221 42.059 -0.250 0.000 0.903 52 L HN 0.410 nan 8.230 nan 0.000 0.435 53 S N 0.007 115.498 115.700 -0.348 0.000 2.423 53 S HA -0.128 4.342 4.470 -0.000 0.000 0.231 53 S C 1.889 176.412 174.600 -0.129 0.000 1.014 53 S CA 0.818 58.841 58.200 -0.296 0.000 0.965 53 S CB -0.444 62.767 63.200 0.019 0.000 0.785 53 S HN 0.385 nan 8.310 nan 0.000 0.495 54 L N 0.376 121.547 121.223 -0.087 0.000 2.095 54 L HA 0.176 4.516 4.340 -0.000 0.000 0.204 54 L C 2.501 179.353 176.870 -0.030 0.000 1.080 54 L CA 0.806 55.626 54.840 -0.033 0.000 0.759 54 L CB -0.426 41.623 42.059 -0.017 0.000 0.914 54 L HN 0.287 nan 8.230 nan 0.000 0.439 55 L N -0.334 120.858 121.223 -0.051 0.000 2.275 55 L HA -0.106 4.234 4.340 -0.000 0.000 0.215 55 L C 2.625 179.476 176.870 -0.032 0.000 1.119 55 L CA 0.632 55.463 54.840 -0.016 0.000 0.790 55 L CB -0.574 41.485 42.059 0.000 0.000 0.919 55 L HN 0.226 nan 8.230 nan 0.000 0.443 56 A N 0.023 122.785 122.820 -0.096 0.000 2.119 56 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 56 A C 2.278 179.873 177.584 0.019 0.000 1.153 56 A CA 1.024 53.026 52.037 -0.058 0.000 0.692 56 A CB -0.235 18.682 19.000 -0.139 0.000 0.799 56 A HN 0.369 nan 8.150 nan 0.000 0.458 57 R N -1.685 118.825 120.500 0.016 0.000 2.307 57 R HA 0.266 4.606 4.340 -0.000 0.000 0.200 57 R C 0.018 176.335 176.300 0.029 0.000 0.893 57 R CA 0.779 56.899 56.100 0.034 0.000 1.042 57 R CB 0.521 30.844 30.300 0.038 0.000 1.059 57 R HN 0.324 nan 8.270 nan 0.000 0.530 58 S N 0.082 115.799 115.700 0.027 0.000 2.558 58 S HA 0.130 4.599 4.470 -0.000 0.000 0.277 58 S C -1.676 172.954 174.600 0.049 0.000 1.143 58 S CA -0.818 57.400 58.200 0.030 0.000 0.865 58 S CB 1.327 64.544 63.200 0.029 0.000 1.102 58 S HN 0.119 nan 8.310 nan 0.000 0.454 59 E N 1.981 122.210 120.200 0.048 0.000 2.392 59 E HA 0.452 4.802 4.350 -0.000 0.000 0.264 59 E C -0.802 175.895 176.600 0.162 0.000 1.024 59 E CA 0.181 56.640 56.400 0.098 0.000 0.903 59 E CB 0.608 30.332 29.700 0.041 0.000 0.963 59 E HN 0.462 nan 8.360 nan 0.000 0.432 60 L N 2.170 123.536 121.223 0.238 0.000 2.465 60 L HA 0.370 4.710 4.340 -0.000 0.000 0.257 60 L C -0.192 176.840 176.870 0.270 0.000 0.988 60 L CA -1.173 53.809 54.840 0.237 0.000 0.827 60 L CB 1.603 43.741 42.059 0.132 0.000 1.397 60 L HN 0.721 nan 8.230 nan 0.000 0.410 61 C N -0.227 119.189 119.300 0.193 0.000 2.403 61 C HA 0.463 4.922 4.460 -0.000 0.000 0.361 61 C C 1.845 176.881 174.990 0.078 0.000 1.274 61 C CA -0.659 58.424 59.018 0.109 0.000 2.433 61 C CB 0.914 28.669 27.740 0.024 0.000 2.323 61 C HN 0.655 nan 8.230 nan 0.000 0.614 62 V N 2.662 122.601 119.914 0.041 0.000 2.407 62 V HA -0.041 4.079 4.120 -0.000 0.000 0.248 62 V C 2.711 178.795 176.094 -0.018 0.000 1.055 62 V CA 2.678 64.955 62.300 -0.038 0.000 1.049 62 V CB -1.569 30.218 31.823 -0.060 0.000 0.662 62 V HN 1.178 nan 8.190 nan 0.000 0.455 63 G N -0.198 108.605 108.800 0.005 0.000 2.440 63 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 63 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 63 G C 1.256 176.167 174.900 0.018 0.000 1.154 63 G CA 1.058 46.165 45.100 0.011 0.000 0.767 63 G HN 0.512 nan 8.290 nan 0.000 0.552 64 D N 0.518 120.939 120.400 0.034 0.000 2.117 64 D HA -0.044 4.596 4.640 -0.000 0.000 0.198 64 D C 2.688 179.000 176.300 0.020 0.000 0.982 64 D CA 0.443 54.465 54.000 0.036 0.000 0.828 64 D CB -0.247 40.589 40.800 0.060 0.000 0.967 64 D HN 0.293 nan 8.370 nan 0.000 0.464 65 L N 0.907 122.136 121.223 0.010 0.000 2.046 65 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 65 L C 2.602 179.461 176.870 -0.018 0.000 1.077 65 L CA 1.188 56.021 54.840 -0.012 0.000 0.747 65 L CB -0.423 41.609 42.059 -0.044 0.000 0.896 65 L HN -0.029 nan 8.230 nan 0.000 0.432 66 A N 0.407 123.215 122.820 -0.019 0.000 1.902 66 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 66 A C 2.284 179.864 177.584 -0.007 0.000 1.181 66 A CA 1.794 53.820 52.037 -0.017 0.000 0.623 66 A CB -0.584 18.405 19.000 -0.018 0.000 0.818 66 A HN 0.636 nan 8.150 nan 0.000 0.443 67 Q N -0.838 118.962 119.800 -0.000 0.000 2.123 67 Q HA 0.096 4.436 4.340 -0.000 0.000 0.199 67 Q C 2.035 178.038 176.000 0.005 0.000 0.966 67 Q CA 1.368 57.173 55.803 0.004 0.000 0.845 67 Q CB -0.501 28.243 28.738 0.010 0.000 0.907 67 Q HN 0.459 nan 8.270 nan 0.000 0.439 68 A N 1.462 124.285 122.820 0.006 0.000 1.898 68 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 68 A C 2.100 179.687 177.584 0.004 0.000 1.181 68 A CA 1.291 53.332 52.037 0.007 0.000 0.620 68 A CB -0.479 18.526 19.000 0.009 0.000 0.819 68 A HN 0.427 nan 8.150 nan 0.000 0.442 69 I N -1.927 118.642 120.570 -0.001 0.000 2.400 69 I HA 0.143 4.313 4.170 -0.000 0.000 0.248 69 I C 1.648 177.764 176.117 -0.001 0.000 1.109 69 I CA 0.987 62.285 61.300 -0.002 0.000 1.425 69 I CB -0.150 37.845 38.000 -0.009 0.000 1.094 69 I HN 0.482 nan 8.210 nan 0.000 0.425 70 G N 1.788 110.586 108.800 -0.002 0.000 2.181 70 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.152 70 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.152 70 G C -0.039 174.858 174.900 -0.004 0.000 1.026 70 G CA -0.046 45.053 45.100 -0.001 0.000 0.699 70 G HN 0.321 nan 8.290 nan 0.000 0.497 71 V N -2.282 117.628 119.914 -0.006 0.000 3.126 71 V HA 0.972 5.092 4.120 -0.000 0.000 0.314 71 V C 0.808 176.896 176.094 -0.010 0.000 1.138 71 V CA -0.172 62.124 62.300 -0.008 0.000 1.034 71 V CB 1.395 33.214 31.823 -0.008 0.000 1.075 71 V HN 1.474 nan 8.190 nan 0.000 0.442 72 S N -0.094 115.600 115.700 -0.011 0.000 2.589 72 S HA 0.237 4.707 4.470 -0.000 0.000 0.265 72 S C 0.679 175.269 174.600 -0.017 0.000 1.342 72 S CA 0.325 58.517 58.200 -0.013 0.000 1.005 72 S CB 0.497 63.688 63.200 -0.014 0.000 0.909 72 S HN 0.848 nan 8.310 nan 0.000 0.555 73 E N 0.988 121.176 120.200 -0.020 0.000 2.152 73 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 73 E C 2.263 178.847 176.600 -0.027 0.000 0.983 73 E CA 1.183 57.567 56.400 -0.027 0.000 0.818 73 E CB -0.265 29.419 29.700 -0.026 0.000 0.758 73 E HN 0.878 nan 8.360 nan 0.000 0.467 74 S N 1.381 117.069 115.700 -0.019 0.000 2.382 74 S HA -0.108 4.362 4.470 -0.000 0.000 0.228 74 S C 2.292 176.895 174.600 0.006 0.000 1.027 74 S CA 0.847 59.039 58.200 -0.013 0.000 0.991 74 S CB -0.202 62.984 63.200 -0.022 0.000 0.823 74 S HN 0.276 nan 8.310 nan 0.000 0.469 75 A N 1.702 124.524 122.820 0.002 0.000 1.858 75 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 75 A C 2.463 180.063 177.584 0.027 0.000 1.190 75 A CA 1.740 53.792 52.037 0.025 0.000 0.617 75 A CB -1.232 17.772 19.000 0.007 0.000 0.827 75 A HN 0.451 nan 8.150 nan 0.000 0.443 76 V N -0.387 119.516 119.914 -0.018 0.000 2.295 76 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 76 V C 2.812 178.850 176.094 -0.093 0.000 1.049 76 V CA 2.318 64.580 62.300 -0.064 0.000 1.024 76 V CB -0.845 30.926 31.823 -0.087 0.000 0.648 76 V HN 0.665 nan 8.190 nan 0.000 0.447 77 S N -0.764 114.894 115.700 -0.070 0.000 2.374 77 S HA -0.327 4.143 4.470 -0.000 0.000 0.227 77 S C 2.100 176.687 174.600 -0.022 0.000 1.037 77 S CA 2.299 60.454 58.200 -0.074 0.000 1.024 77 S CB -0.433 62.747 63.200 -0.033 0.000 0.861 77 S HN 0.834 nan 8.310 nan 0.000 0.456 78 H N 0.823 119.853 119.070 -0.067 0.000 2.353 78 H HA 0.041 4.597 4.556 -0.000 0.000 0.300 78 H C 2.225 177.525 175.328 -0.047 0.000 1.090 78 H CA 2.292 58.312 56.048 -0.046 0.000 1.327 78 H CB -0.419 29.322 29.762 -0.035 0.000 1.383 78 H HN 0.508 nan 8.280 nan 0.000 0.508 79 Q N -0.293 119.422 119.800 -0.142 0.000 2.119 79 Q HA -0.071 4.269 4.340 -0.000 0.000 0.201 79 Q C 2.449 178.344 176.000 -0.176 0.000 0.972 79 Q CA 1.311 56.999 55.803 -0.192 0.000 0.847 79 Q CB 0.067 28.745 28.738 -0.100 0.000 0.903 79 Q HN 0.475 nan 8.270 nan 0.000 0.433 80 L N 0.194 121.311 121.223 -0.177 0.000 2.201 80 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 80 L C 2.578 179.405 176.870 -0.071 0.000 1.105 80 L CA 0.769 55.497 54.840 -0.187 0.000 0.775 80 L CB -0.305 41.488 42.059 -0.444 0.000 0.913 80 L HN 0.191 nan 8.230 nan 0.000 0.440 81 R N -0.100 120.351 120.500 -0.081 0.000 2.073 81 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 81 R C 2.418 178.700 176.300 -0.031 0.000 1.134 81 R CA 1.845 57.931 56.100 -0.025 0.000 0.952 81 R CB -0.059 30.222 30.300 -0.032 0.000 0.850 81 R HN 0.211 nan 8.270 nan 0.000 0.433 82 S N 1.001 116.639 115.700 -0.103 0.000 2.356 82 S HA -0.112 4.358 4.470 -0.000 0.000 0.223 82 S C 1.888 176.473 174.600 -0.025 0.000 1.032 82 S CA 1.247 59.401 58.200 -0.078 0.000 1.005 82 S CB -0.219 62.903 63.200 -0.129 0.000 0.867 82 S HN 0.293 nan 8.310 nan 0.000 0.449 83 L N 0.721 121.929 121.223 -0.024 0.000 2.131 83 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 83 L C 2.721 179.635 176.870 0.073 0.000 1.092 83 L CA 1.133 55.983 54.840 0.016 0.000 0.759 83 L CB -0.379 41.683 42.059 0.004 0.000 0.903 83 L HN 0.224 nan 8.230 nan 0.000 0.435 84 R N 0.092 120.655 120.500 0.104 0.000 2.062 84 R HA -0.099 4.241 4.340 -0.000 0.000 0.229 84 R C 2.044 178.406 176.300 0.104 0.000 1.128 84 R CA 1.669 57.862 56.100 0.155 0.000 0.960 84 R CB -0.326 30.105 30.300 0.219 0.000 0.855 84 R HN 0.481 nan 8.270 nan 0.000 0.432 85 N N 0.374 119.117 118.700 0.073 0.000 2.223 85 N HA -0.132 4.608 4.740 -0.000 0.000 0.185 85 N C 1.116 176.657 175.510 0.052 0.000 1.016 85 N CA 0.728 53.811 53.050 0.055 0.000 0.863 85 N CB 0.012 38.520 38.487 0.036 0.000 0.983 85 N HN 0.135 nan 8.380 nan 0.000 0.429 86 L N 1.393 122.648 121.223 0.053 0.000 2.612 86 L HA 0.172 4.512 4.340 -0.000 0.000 0.230 86 L C 0.220 177.147 176.870 0.095 0.000 1.140 86 L CA -0.162 54.717 54.840 0.065 0.000 0.896 86 L CB -0.201 41.886 42.059 0.046 0.000 1.065 86 L HN 0.227 nan 8.230 nan 0.000 0.447 87 R N -0.629 119.923 120.500 0.086 0.000 3.416 87 R HA -0.230 4.110 4.340 -0.000 0.000 0.263 87 R C -0.026 176.345 176.300 0.118 0.000 1.053 87 R CA 0.855 57.008 56.100 0.089 0.000 0.705 87 R CB -2.593 27.745 30.300 0.065 0.000 1.124 87 R HN 0.473 nan 8.270 nan 0.000 0.444 88 L N -0.196 121.098 121.223 0.119 0.000 2.470 88 L HA 0.194 4.534 4.340 -0.000 0.000 0.219 88 L C 1.147 178.081 176.870 0.107 0.000 1.071 88 L CA 0.709 55.624 54.840 0.125 0.000 0.850 88 L CB 0.696 42.803 42.059 0.081 0.000 1.040 88 L HN 0.369 nan 8.230 nan 0.000 0.475 89 V N -3.928 116.059 119.914 0.123 0.000 3.040 89 V HA 0.845 4.965 4.120 -0.000 0.000 0.312 89 V C -0.432 175.764 176.094 0.169 0.000 1.115 89 V CA -0.505 61.891 62.300 0.161 0.000 0.998 89 V CB 1.814 33.776 31.823 0.232 0.000 1.042 89 V HN 0.093 nan 8.190 nan 0.000 0.433 90 S N 1.610 117.395 115.700 0.142 0.000 2.732 90 S HA 0.976 5.446 4.470 -0.000 0.000 0.293 90 S C -1.005 173.581 174.600 -0.023 0.000 1.159 90 S CA -0.352 57.864 58.200 0.026 0.000 0.847 90 S CB 1.995 65.157 63.200 -0.064 0.000 1.169 90 S HN 2.234 nan 8.310 nan 0.000 0.501 91 Y N -1.480 118.687 120.300 -0.222 0.000 2.670 91 Y HA 0.847 5.397 4.550 -0.000 0.000 0.334 91 Y C -0.948 174.848 175.900 -0.173 0.000 1.185 91 Y CA -1.282 56.598 58.100 -0.368 0.000 1.053 91 Y CB 0.956 38.896 38.460 -0.866 0.000 1.298 91 Y HN 1.119 nan 8.280 nan 0.000 0.459 92 R N 0.971 121.515 120.500 0.073 0.000 2.740 92 R HA 0.720 5.060 4.340 -0.000 0.000 0.273 92 R C -1.946 174.486 176.300 0.220 0.000 0.998 92 R CA -1.236 54.908 56.100 0.075 0.000 0.900 92 R CB 2.641 32.970 30.300 0.048 0.000 1.223 92 R HN 0.749 nan 8.270 nan 0.000 0.466 93 K N 1.635 122.140 120.400 0.176 0.000 2.244 93 K HA 0.258 4.578 4.320 -0.000 0.000 0.260 93 K C -1.149 175.550 176.600 0.165 0.000 0.951 93 K CA -0.777 55.608 56.287 0.163 0.000 0.826 93 K CB 2.234 34.809 32.500 0.125 0.000 1.108 93 K HN 0.576 nan 8.250 nan 0.000 0.433 94 Q N 1.783 121.711 119.800 0.213 0.000 2.263 94 Q HA 0.341 4.681 4.340 -0.000 0.000 0.266 94 Q C 0.039 176.162 176.000 0.206 0.000 1.002 94 Q CA -0.060 55.872 55.803 0.214 0.000 0.790 94 Q CB 1.626 30.533 28.738 0.282 0.000 1.272 94 Q HN 0.829 nan 8.270 nan 0.000 0.435 95 G N 3.462 112.343 108.800 0.134 0.000 2.583 95 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.292 95 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.292 95 G C 0.142 175.081 174.900 0.065 0.000 1.203 95 G CA 0.378 45.547 45.100 0.114 0.000 0.987 95 G HN 0.713 nan 8.290 nan 0.000 0.554 96 R N 0.936 121.454 120.500 0.030 0.000 2.466 96 R HA 0.218 4.558 4.340 -0.000 0.000 0.279 96 R C 0.169 176.261 176.300 -0.346 0.000 0.976 96 R CA -0.066 55.950 56.100 -0.140 0.000 1.081 96 R CB 0.153 30.343 30.300 -0.183 0.000 1.215 96 R HN 0.567 nan 8.270 nan 0.000 0.546 97 H N -0.289 118.723 119.070 -0.096 0.000 2.621 97 H HA 0.355 4.911 4.556 -0.000 0.000 0.360 97 H C -0.707 174.411 175.328 -0.350 0.000 1.163 97 H CA -0.802 55.069 56.048 -0.295 0.000 1.194 97 H CB 2.742 32.202 29.762 -0.503 0.000 1.649 97 H HN -0.217 nan 8.280 nan 0.000 0.532 98 V N 3.804 123.534 119.914 -0.306 0.000 2.376 98 V HA 0.165 4.285 4.120 -0.000 0.000 0.287 98 V C -1.044 174.912 176.094 -0.230 0.000 1.015 98 V CA -0.714 61.473 62.300 -0.188 0.000 0.834 98 V CB 0.486 32.233 31.823 -0.126 0.000 1.001 98 V HN 0.565 nan 8.190 nan 0.000 0.428 99 Y N 4.076 124.432 120.300 0.093 0.000 2.328 99 Y HA 0.593 5.143 4.550 -0.000 0.000 0.337 99 Y C -0.104 175.833 175.900 0.061 0.000 1.008 99 Y CA -0.581 57.586 58.100 0.112 0.000 1.129 99 Y CB 1.028 39.533 38.460 0.075 0.000 1.185 99 Y HN 0.508 nan 8.280 nan 0.000 0.476 100 Y N 2.832 123.266 120.300 0.224 0.000 2.354 100 Y HA 0.429 4.979 4.550 0.000 0.000 0.322 100 Y C 0.225 176.208 175.900 0.138 0.000 1.253 100 Y CA -0.557 57.649 58.100 0.177 0.000 1.272 100 Y CB 1.323 39.850 38.460 0.111 0.000 1.255 100 Y HN 0.527 nan 8.280 nan 0.000 0.500 101 Q N 0.994 120.939 119.800 0.241 0.000 2.630 101 Q HA 0.442 4.782 4.340 -0.000 0.000 0.295 101 Q C -1.885 174.187 176.000 0.120 0.000 0.944 101 Q CA -1.023 54.865 55.803 0.142 0.000 0.766 101 Q CB 1.773 30.562 28.738 0.085 0.000 1.471 101 Q HN 0.618 nan 8.270 nan 0.000 0.416 102 L N 1.786 123.054 121.223 0.075 0.000 2.439 102 L HA 0.044 4.384 4.340 -0.000 0.000 0.269 102 L C 1.792 178.701 176.870 0.065 0.000 1.179 102 L CA -0.275 54.603 54.840 0.064 0.000 0.828 102 L CB 0.376 42.459 42.059 0.039 0.000 1.106 102 L HN 0.777 nan 8.230 nan 0.000 0.467 103 Q N 0.977 120.821 119.800 0.074 0.000 2.112 103 Q HA -0.185 4.155 4.340 -0.000 0.000 0.206 103 Q C 0.016 176.043 176.000 0.045 0.000 0.987 103 Q CA 1.791 57.630 55.803 0.061 0.000 0.858 103 Q CB 0.206 28.991 28.738 0.079 0.000 0.905 103 Q HN 0.731 nan 8.270 nan 0.000 0.420 104 D N -4.049 116.384 120.400 0.055 0.000 2.692 104 D HA 0.070 4.710 4.640 -0.000 0.000 0.290 104 D C -0.070 176.254 176.300 0.039 0.000 1.281 104 D CA -0.399 53.622 54.000 0.034 0.000 0.804 104 D CB 0.251 41.066 40.800 0.026 0.000 1.331 104 D HN -0.004 nan 8.370 nan 0.000 0.432 105 H N -0.359 118.650 119.070 -0.103 0.000 2.491 105 H HA 0.031 4.587 4.556 -0.000 0.000 0.290 105 H C 1.244 176.555 175.328 -0.029 0.000 1.050 105 H CA 2.301 58.296 56.048 -0.088 0.000 1.309 105 H CB 0.082 29.754 29.762 -0.150 0.000 1.392 105 H HN 0.424 nan 8.280 nan 0.000 0.554 106 H N -1.002 118.042 119.070 -0.044 0.000 2.387 106 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 106 H C 1.883 177.188 175.328 -0.038 0.000 1.090 106 H CA 0.985 56.990 56.048 -0.071 0.000 1.332 106 H CB 0.257 30.004 29.762 -0.026 0.000 1.386 106 H HN 0.301 nan 8.280 nan 0.000 0.516 107 I N 0.349 121.001 120.570 0.136 0.000 2.226 107 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 107 I C 2.303 178.493 176.117 0.122 0.000 1.100 107 I CA 0.899 62.296 61.300 0.162 0.000 1.374 107 I CB -0.878 37.209 38.000 0.146 0.000 1.057 107 I HN 0.157 nan 8.210 nan 0.000 0.413 108 V N 1.505 121.434 119.914 0.025 0.000 2.295 108 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 108 V C 2.866 178.979 176.094 0.032 0.000 1.049 108 V CA 1.888 64.210 62.300 0.036 0.000 1.024 108 V CB -1.214 30.596 31.823 -0.022 0.000 0.648 108 V HN 0.451 nan 8.190 nan 0.000 0.447 109 A N 0.857 123.577 122.820 -0.166 0.000 1.902 109 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 109 A C 2.151 179.759 177.584 0.040 0.000 1.181 109 A CA 2.179 54.155 52.037 -0.101 0.000 0.623 109 A CB -0.577 18.311 19.000 -0.187 0.000 0.818 109 A HN 0.647 nan 8.150 nan 0.000 0.443 110 L N -2.791 118.494 121.223 0.103 0.000 2.109 110 L HA -0.011 4.328 4.340 -0.000 0.000 0.207 110 L C 2.355 179.320 176.870 0.158 0.000 1.086 110 L CA 2.200 57.134 54.840 0.157 0.000 0.760 110 L CB -1.321 40.886 42.059 0.248 0.000 0.910 110 L HN 0.353 nan 8.230 nan 0.000 0.437 111 Y N 0.725 121.072 120.300 0.077 0.000 2.145 111 Y HA -0.234 4.316 4.550 -0.000 0.000 0.286 111 Y C 2.786 178.715 175.900 0.049 0.000 1.145 111 Y CA 2.102 60.240 58.100 0.063 0.000 1.148 111 Y CB -0.444 38.045 38.460 0.050 0.000 0.981 111 Y HN 0.352 nan 8.280 nan 0.000 0.507 112 Q N 0.787 120.536 119.800 -0.085 0.000 2.084 112 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 112 Q C 1.979 177.899 176.000 -0.133 0.000 0.978 112 Q CA 2.116 57.821 55.803 -0.163 0.000 0.844 112 Q CB -0.490 28.267 28.738 0.032 0.000 0.898 112 Q HN 0.517 nan 8.270 nan 0.000 0.426 113 N N -0.543 118.127 118.700 -0.049 0.000 2.188 113 N HA -0.119 4.621 4.740 -0.000 0.000 0.184 113 N C 1.446 176.941 175.510 -0.025 0.000 1.018 113 N CA 1.238 54.277 53.050 -0.018 0.000 0.858 113 N CB -0.149 38.346 38.487 0.013 0.000 0.989 113 N HN 0.366 nan 8.380 nan 0.000 0.426 114 A N 1.239 124.025 122.820 -0.058 0.000 1.898 114 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 114 A C 2.244 179.790 177.584 -0.064 0.000 1.181 114 A CA 0.835 52.846 52.037 -0.042 0.000 0.620 114 A CB -0.690 18.284 19.000 -0.043 0.000 0.819 114 A HN 0.217 nan 8.150 nan 0.000 0.442 115 L N 0.177 121.271 121.223 -0.215 0.000 2.017 115 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 115 L C 1.611 178.415 176.870 -0.110 0.000 1.073 115 L CA 2.508 57.215 54.840 -0.221 0.000 0.745 115 L CB -0.631 41.178 42.059 -0.417 0.000 0.894 115 L HN 0.339 nan 8.230 nan 0.000 0.432 116 D N -1.725 118.625 120.400 -0.082 0.000 2.144 116 D HA -0.230 4.410 4.640 -0.000 0.000 0.199 116 D C 2.020 178.317 176.300 -0.005 0.000 0.984 116 D CA 1.490 55.469 54.000 -0.035 0.000 0.834 116 D CB -0.185 40.605 40.800 -0.015 0.000 0.955 116 D HN 0.586 nan 8.370 nan 0.000 0.465 117 H N 0.330 119.361 119.070 -0.065 0.000 2.353 117 H HA 0.016 4.571 4.556 -0.000 0.000 0.300 117 H C 0.931 176.229 175.328 -0.051 0.000 1.090 117 H CA 0.874 56.890 56.048 -0.052 0.000 1.327 117 H CB -0.227 29.501 29.762 -0.056 0.000 1.383 117 H HN -0.000 nan 8.280 nan 0.000 0.508 118 L N 0.000 121.130 121.223 -0.155 0.000 2.949 118 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 118 L CA 0.000 54.726 54.840 -0.190 0.000 0.813 118 L CB 0.000 42.011 42.059 -0.081 0.000 0.961 118 L HN 0.000 nan 8.230 nan 0.000 0.502