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 2fad_1_A DATA FIRST_RESID 1 DATA SEQUENCE STIEERVKKI IGEQLGVKQE EVTNNASFVE DLGADSLDTV ELVMALEEEF DATA SEQUENCE DTEIPDEEAE KITTVQAAID YINGHQA 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 0.000 1 S C 0.000 174.630 174.600 0.050 0.000 0.000 1 S CA 0.000 58.225 58.200 0.041 0.000 0.000 1 S CB 0.000 63.229 63.200 0.048 0.000 0.000 2 T N -0.093 114.490 114.554 0.050 0.000 2.927 2 T HA 0.600 4.950 4.350 0.000 0.000 0.281 2 T C 1.398 176.138 174.700 0.067 0.000 0.998 2 T CA -1.066 61.063 62.100 0.048 0.000 1.019 2 T CB 0.353 69.240 68.868 0.031 0.000 1.061 2 T HN 0.521 nan 8.240 nan 0.000 0.518 3 I N 0.671 121.272 120.570 0.052 0.000 2.264 3 I HA -0.122 4.048 4.170 0.000 0.000 0.248 3 I C 2.561 178.688 176.117 0.016 0.000 1.111 3 I CA 1.692 63.012 61.300 0.033 0.000 1.382 3 I CB -1.214 36.755 38.000 -0.052 0.000 1.060 3 I HN 0.968 nan 8.210 nan 0.000 0.418 4 E N 1.354 121.562 120.200 0.012 0.000 2.058 4 E HA -0.253 4.098 4.350 0.000 0.000 0.194 4 E C 1.966 178.591 176.600 0.041 0.000 0.997 4 E CA 1.623 58.032 56.400 0.016 0.000 0.801 4 E CB 0.002 29.708 29.700 0.010 0.000 0.746 4 E HN 0.527 nan 8.360 nan 0.000 0.450 5 E N -0.066 120.164 120.200 0.050 0.000 2.106 5 E HA -0.160 4.190 4.350 0.000 0.000 0.192 5 E C 2.332 178.985 176.600 0.088 0.000 0.984 5 E CA 0.969 57.404 56.400 0.059 0.000 0.806 5 E CB 0.009 29.740 29.700 0.051 0.000 0.750 5 E HN 0.237 nan 8.360 nan 0.000 0.458 6 R N 0.267 120.844 120.500 0.129 0.000 2.073 6 R HA -0.052 4.288 4.340 0.000 0.000 0.229 6 R C 2.431 178.876 176.300 0.241 0.000 1.120 6 R CA 0.822 57.040 56.100 0.197 0.000 0.967 6 R CB -0.236 30.245 30.300 0.302 0.000 0.862 6 R HN 0.017 nan 8.270 nan 0.000 0.436 7 V N 1.700 121.736 119.914 0.202 0.000 2.307 7 V HA -0.242 3.878 4.120 0.000 0.000 0.245 7 V C 2.077 178.254 176.094 0.138 0.000 1.045 7 V CA 1.716 64.117 62.300 0.169 0.000 1.024 7 V CB -0.378 31.466 31.823 0.035 0.000 0.651 7 V HN 0.286 nan 8.190 nan 0.000 0.449 8 K N 0.166 120.627 120.400 0.101 0.000 2.103 8 K HA -0.257 4.063 4.320 0.000 0.000 0.207 8 K C 2.244 178.896 176.600 0.087 0.000 1.048 8 K CA 1.732 58.071 56.287 0.087 0.000 0.930 8 K CB -0.238 32.296 32.500 0.058 0.000 0.716 8 K HN 0.398 nan 8.250 nan 0.000 0.444 9 K N 1.483 121.934 120.400 0.086 0.000 2.026 9 K HA -0.136 4.184 4.320 0.000 0.000 0.208 9 K C 2.050 178.695 176.600 0.074 0.000 1.048 9 K CA 1.271 57.600 56.287 0.071 0.000 0.929 9 K CB -0.079 32.460 32.500 0.065 0.000 0.713 9 K HN 0.048 nan 8.250 nan 0.000 0.439 10 I N 1.008 121.636 120.570 0.097 0.000 2.226 10 I HA -0.293 3.877 4.170 0.000 0.000 0.245 10 I C 2.285 178.448 176.117 0.078 0.000 1.100 10 I CA 1.195 62.546 61.300 0.085 0.000 1.374 10 I CB -0.222 37.849 38.000 0.118 0.000 1.057 10 I HN 0.233 nan 8.210 nan 0.000 0.413 11 I N 0.636 121.269 120.570 0.106 0.000 2.163 11 I HA -0.241 3.929 4.170 0.000 0.000 0.243 11 I C 2.696 178.870 176.117 0.095 0.000 1.085 11 I CA 1.735 63.108 61.300 0.121 0.000 1.347 11 I CB -0.908 37.219 38.000 0.211 0.000 1.044 11 I HN 0.260 nan 8.210 nan 0.000 0.408 12 G N 0.235 109.084 108.800 0.081 0.000 2.446 12 G HA2 -0.336 3.624 3.960 0.000 0.000 0.217 12 G HA3 -0.336 3.624 3.960 0.000 0.000 0.217 12 G C 1.520 176.447 174.900 0.045 0.000 1.168 12 G CA 1.128 46.264 45.100 0.060 0.000 0.771 12 G HN 0.337 nan 8.290 nan 0.000 0.551 13 E N 0.245 120.470 120.200 0.041 0.000 2.051 13 E HA -0.118 4.233 4.350 0.000 0.000 0.192 13 E C 2.604 179.218 176.600 0.022 0.000 0.991 13 E CA 1.206 57.623 56.400 0.028 0.000 0.799 13 E CB -0.275 29.440 29.700 0.025 0.000 0.748 13 E HN 0.339 nan 8.360 nan 0.000 0.449 14 Q N -0.270 119.545 119.800 0.024 0.000 2.119 14 Q HA -0.038 4.302 4.340 0.000 0.000 0.201 14 Q C 2.190 178.198 176.000 0.013 0.000 0.972 14 Q CA 1.055 56.864 55.803 0.010 0.000 0.847 14 Q CB -0.075 28.662 28.738 -0.002 0.000 0.903 14 Q HN 0.397 nan 8.270 nan 0.000 0.433 15 L N -0.910 120.332 121.223 0.031 0.000 2.567 15 L HA 0.177 4.517 4.340 0.000 0.000 0.225 15 L C 0.909 177.798 176.870 0.032 0.000 1.119 15 L CA 0.403 55.265 54.840 0.037 0.000 0.871 15 L CB -0.182 41.919 42.059 0.070 0.000 1.036 15 L HN 0.299 nan 8.230 nan 0.000 0.459 16 G N 1.762 110.579 108.800 0.028 0.000 2.246 16 G HA2 -0.242 3.718 3.960 0.000 0.000 0.273 16 G HA3 -0.242 3.718 3.960 0.000 0.000 0.273 16 G C 0.111 175.026 174.900 0.025 0.000 1.055 16 G CA 0.446 45.559 45.100 0.022 0.000 0.851 16 G HN 0.310 nan 8.290 nan 0.000 0.500 17 V N -2.712 117.221 119.914 0.032 0.000 2.628 17 V HA 0.866 4.986 4.120 0.000 0.000 0.306 17 V C 0.570 176.680 176.094 0.027 0.000 1.045 17 V CA -1.044 61.274 62.300 0.030 0.000 0.905 17 V CB 1.782 33.628 31.823 0.037 0.000 0.997 17 V HN 0.671 nan 8.190 nan 0.000 0.436 18 K N 3.055 123.468 120.400 0.021 0.000 2.414 18 K HA 0.230 4.550 4.320 0.000 0.000 0.272 18 K C 0.545 177.157 176.600 0.020 0.000 0.993 18 K CA -0.357 55.941 56.287 0.019 0.000 0.964 18 K CB 0.782 33.291 32.500 0.014 0.000 0.925 18 K HN 0.667 nan 8.250 nan 0.000 0.487 19 Q N 1.805 121.617 119.800 0.021 0.000 2.112 19 Q HA -0.212 4.128 4.340 0.000 0.000 0.206 19 Q C 1.775 177.785 176.000 0.016 0.000 0.987 19 Q CA 2.117 57.934 55.803 0.022 0.000 0.858 19 Q CB -0.160 28.591 28.738 0.022 0.000 0.905 19 Q HN 0.866 nan 8.270 nan 0.000 0.420 20 E N 0.216 120.423 120.200 0.012 0.000 2.401 20 E HA -0.197 4.153 4.350 0.000 0.000 0.199 20 E C 1.233 177.836 176.600 0.004 0.000 1.023 20 E CA 0.914 57.319 56.400 0.007 0.000 0.859 20 E CB -0.152 29.552 29.700 0.006 0.000 0.780 20 E HN 0.483 nan 8.360 nan 0.000 0.523 21 E N 0.765 120.969 120.200 0.007 0.000 2.447 21 E HA 0.032 4.383 4.350 0.000 0.000 0.195 21 E C -0.067 176.532 176.600 -0.001 0.000 1.028 21 E CA -0.006 56.395 56.400 0.003 0.000 0.876 21 E CB 0.647 30.352 29.700 0.008 0.000 0.885 21 E HN -0.005 nan 8.360 nan 0.000 0.500 22 V N 3.102 123.019 119.914 0.006 0.000 2.222 22 V HA 0.078 4.198 4.120 0.000 0.000 0.253 22 V C 0.332 176.419 176.094 -0.012 0.000 1.210 22 V CA -0.095 62.207 62.300 0.002 0.000 1.079 22 V CB -0.120 31.721 31.823 0.029 0.000 1.265 22 V HN 0.199 nan 8.190 nan 0.000 0.494 23 T N 0.019 114.554 114.554 -0.032 0.000 2.918 23 T HA 0.274 4.624 4.350 0.000 0.000 0.283 23 T C 1.089 175.753 174.700 -0.059 0.000 1.001 23 T CA -0.656 61.422 62.100 -0.036 0.000 1.041 23 T CB 1.127 69.974 68.868 -0.035 0.000 1.028 23 T HN 0.350 nan 8.240 nan 0.000 0.511 24 N N 1.388 120.059 118.700 -0.047 0.000 2.272 24 N HA -0.138 4.602 4.740 0.000 0.000 0.185 24 N C 1.485 176.944 175.510 -0.084 0.000 1.014 24 N CA 1.619 54.634 53.050 -0.057 0.000 0.870 24 N CB -0.481 37.984 38.487 -0.035 0.000 0.975 24 N HN 0.893 nan 8.380 nan 0.000 0.433 25 N N -0.364 118.288 118.700 -0.080 0.000 2.299 25 N HA 0.146 4.887 4.740 0.000 0.000 0.187 25 N C 0.019 175.457 175.510 -0.119 0.000 1.099 25 N CA -0.024 52.974 53.050 -0.086 0.000 0.867 25 N CB 0.117 38.570 38.487 -0.057 0.000 0.974 25 N HN 0.064 nan 8.380 nan 0.000 0.477 26 A N 0.421 123.156 122.820 -0.141 0.000 2.511 26 A HA 0.296 4.616 4.320 0.000 0.000 0.242 26 A C 0.384 177.801 177.584 -0.279 0.000 1.069 26 A CA -0.227 51.711 52.037 -0.165 0.000 0.763 26 A CB -0.009 18.906 19.000 -0.141 0.000 1.001 26 A HN 0.349 nan 8.150 nan 0.000 0.498 27 S N 1.974 117.551 115.700 -0.204 0.000 2.489 27 S HA 0.428 4.898 4.470 0.000 0.000 0.277 27 S C 0.824 175.324 174.600 -0.166 0.000 1.230 27 S CA -0.552 57.527 58.200 -0.202 0.000 1.053 27 S CB -0.288 62.865 63.200 -0.077 0.000 0.955 27 S HN 0.474 nan 8.310 nan 0.000 0.488 28 F N 3.478 123.426 119.950 -0.004 0.000 2.069 28 F HA -0.146 4.381 4.527 0.000 0.000 0.298 28 F C 2.324 178.122 175.800 -0.004 0.000 1.113 28 F CA 1.406 59.404 58.000 -0.005 0.000 1.214 28 F CB -0.389 38.606 39.000 -0.008 0.000 0.978 28 F HN 0.466 nan 8.300 nan 0.000 0.474 29 V N -0.396 119.627 119.914 0.181 0.000 2.331 29 V HA -0.178 3.942 4.120 0.000 0.000 0.242 29 V C 1.999 178.125 176.094 0.053 0.000 1.034 29 V CA 1.765 64.124 62.300 0.099 0.000 1.027 29 V CB -0.543 31.327 31.823 0.078 0.000 0.667 29 V HN 0.264 nan 8.190 nan 0.000 0.457 30 E N 0.017 120.236 120.200 0.032 0.000 2.106 30 E HA -0.175 4.175 4.350 0.000 0.000 0.192 30 E C 1.693 178.295 176.600 0.004 0.000 0.984 30 E CA 1.434 57.841 56.400 0.012 0.000 0.806 30 E CB -0.016 29.684 29.700 0.001 0.000 0.750 30 E HN 0.613 nan 8.360 nan 0.000 0.458 31 D N -0.068 120.328 120.400 -0.006 0.000 2.431 31 D HA 0.044 4.684 4.640 0.000 0.000 0.235 31 D C 1.713 178.015 176.300 0.004 0.000 0.980 31 D CA 0.491 54.483 54.000 -0.013 0.000 0.912 31 D CB 0.274 41.050 40.800 -0.041 0.000 1.056 31 D HN 0.107 nan 8.370 nan 0.000 0.494 32 L N 0.304 121.540 121.223 0.022 0.000 2.592 32 L HA 0.257 4.597 4.340 0.000 0.000 0.227 32 L C 1.248 178.153 176.870 0.058 0.000 1.127 32 L CA 0.197 55.066 54.840 0.049 0.000 0.884 32 L CB -0.039 42.074 42.059 0.090 0.000 1.065 32 L HN 0.073 nan 8.230 nan 0.000 0.457 33 G N 0.828 109.657 108.800 0.049 0.000 2.168 33 G HA2 -0.327 3.633 3.960 0.000 0.000 0.257 33 G HA3 -0.327 3.633 3.960 0.000 0.000 0.257 33 G C 0.512 175.440 174.900 0.047 0.000 0.997 33 G CA 0.233 45.358 45.100 0.041 0.000 0.708 33 G HN 0.540 nan 8.290 nan 0.000 0.520 34 A N 0.238 123.100 122.820 0.070 0.000 2.511 34 A HA 0.507 4.827 4.320 0.000 0.000 0.242 34 A C 0.729 178.332 177.584 0.032 0.000 1.069 34 A CA 0.871 52.941 52.037 0.055 0.000 0.763 34 A CB 0.261 19.309 19.000 0.079 0.000 1.001 34 A HN 0.955 nan 8.150 nan 0.000 0.498 35 D N 1.117 121.525 120.400 0.013 0.000 2.569 35 D HA 0.395 5.035 4.640 0.000 0.000 0.266 35 D C 1.020 177.316 176.300 -0.006 0.000 1.164 35 D CA 0.029 54.033 54.000 0.005 0.000 1.071 35 D CB 0.102 40.904 40.800 0.004 0.000 1.183 35 D HN 0.202 nan 8.370 nan 0.000 0.613 36 S N -0.826 114.869 115.700 -0.008 0.000 2.359 36 S HA -0.178 4.292 4.470 0.000 0.000 0.223 36 S C 1.726 176.311 174.600 -0.025 0.000 1.039 36 S CA 1.280 59.470 58.200 -0.016 0.000 1.042 36 S CB -0.531 62.661 63.200 -0.013 0.000 0.915 36 S HN 0.539 nan 8.310 nan 0.000 0.439 37 L N 2.355 123.566 121.223 -0.021 0.000 2.046 37 L HA -0.136 4.204 4.340 0.000 0.000 0.208 37 L C 1.609 178.458 176.870 -0.035 0.000 1.077 37 L CA 1.871 56.695 54.840 -0.026 0.000 0.747 37 L CB -0.821 41.226 42.059 -0.019 0.000 0.896 37 L HN 0.110 nan 8.230 nan 0.000 0.432 38 D N -0.893 119.488 120.400 -0.032 0.000 2.149 38 D HA -0.212 4.428 4.640 0.000 0.000 0.194 38 D C 2.043 178.295 176.300 -0.079 0.000 1.001 38 D CA 1.944 55.918 54.000 -0.043 0.000 0.849 38 D CB -0.390 40.394 40.800 -0.026 0.000 0.939 38 D HN 0.398 nan 8.370 nan 0.000 0.449 39 T N 0.685 115.189 114.554 -0.084 0.000 2.652 39 T HA -0.120 4.231 4.350 0.000 0.000 0.267 39 T C 2.266 176.893 174.700 -0.121 0.000 1.039 39 T CA 1.095 63.120 62.100 -0.125 0.000 1.153 39 T CB -0.369 68.445 68.868 -0.089 0.000 0.863 39 T HN -0.024 nan 8.240 nan 0.000 0.428 40 V N 1.488 121.353 119.914 -0.082 0.000 2.295 40 V HA -0.177 3.943 4.120 0.000 0.000 0.246 40 V C 2.462 178.514 176.094 -0.071 0.000 1.049 40 V CA 1.786 64.043 62.300 -0.071 0.000 1.024 40 V CB -0.601 31.192 31.823 -0.050 0.000 0.648 40 V HN 0.571 nan 8.190 nan 0.000 0.447 41 E N -0.254 119.908 120.200 -0.063 0.000 2.106 41 E HA -0.218 4.132 4.350 0.000 0.000 0.192 41 E C 2.109 178.669 176.600 -0.066 0.000 0.984 41 E CA 1.160 57.527 56.400 -0.054 0.000 0.806 41 E CB -0.207 29.469 29.700 -0.041 0.000 0.750 41 E HN 0.414 nan 8.360 nan 0.000 0.458 42 L N 0.831 121.995 121.223 -0.099 0.000 2.027 42 L HA -0.134 4.206 4.340 0.000 0.000 0.206 42 L C 2.238 179.034 176.870 -0.122 0.000 1.074 42 L CA 1.412 56.177 54.840 -0.125 0.000 0.745 42 L CB -0.528 41.395 42.059 -0.228 0.000 0.898 42 L HN -0.078 nan 8.230 nan 0.000 0.433 43 V N -0.123 119.703 119.914 -0.148 0.000 2.287 43 V HA -0.356 3.764 4.120 0.000 0.000 0.248 43 V C 2.651 178.701 176.094 -0.075 0.000 1.053 43 V CA 2.343 64.564 62.300 -0.132 0.000 1.027 43 V CB -0.544 31.192 31.823 -0.144 0.000 0.646 43 V HN 0.468 nan 8.190 nan 0.000 0.447 44 M N -0.660 118.903 119.600 -0.062 0.000 2.229 44 M HA -0.107 4.373 4.480 0.000 0.000 0.264 44 M C 2.333 178.620 176.300 -0.022 0.000 1.063 44 M CA 1.781 57.058 55.300 -0.038 0.000 1.114 44 M CB -0.560 32.018 32.600 -0.036 0.000 1.387 44 M HN 0.429 nan 8.290 nan 0.000 0.420 45 A N 0.693 123.499 122.820 -0.023 0.000 1.898 45 A HA -0.092 4.229 4.320 0.000 0.000 0.216 45 A C 2.082 179.678 177.584 0.020 0.000 1.181 45 A CA 1.243 53.274 52.037 -0.010 0.000 0.620 45 A CB -0.764 18.230 19.000 -0.009 0.000 0.819 45 A HN 0.443 nan 8.150 nan 0.000 0.442 46 L N -0.836 120.422 121.223 0.058 0.000 2.156 46 L HA -0.145 4.195 4.340 0.000 0.000 0.208 46 L C 2.517 179.503 176.870 0.194 0.000 1.095 46 L CA 1.251 56.203 54.840 0.188 0.000 0.770 46 L CB -0.506 41.651 42.059 0.163 0.000 0.914 46 L HN 0.461 nan 8.230 nan 0.000 0.439 47 E N -0.079 120.171 120.200 0.083 0.000 2.110 47 E HA -0.270 4.081 4.350 0.000 0.000 0.193 47 E C 1.982 178.614 176.600 0.053 0.000 0.988 47 E CA 1.294 57.738 56.400 0.073 0.000 0.804 47 E CB 0.071 29.784 29.700 0.021 0.000 0.745 47 E HN 0.361 nan 8.360 nan 0.000 0.458 48 E N 1.506 121.712 120.200 0.010 0.000 2.046 48 E HA -0.230 4.120 4.350 0.000 0.000 0.190 48 E C 1.900 178.444 176.600 -0.093 0.000 0.982 48 E CA 1.542 57.925 56.400 -0.030 0.000 0.800 48 E CB -0.134 29.543 29.700 -0.038 0.000 0.756 48 E HN 0.063 nan 8.360 nan 0.000 0.449 49 E N -0.356 119.740 120.200 -0.173 0.000 2.085 49 E HA -0.138 4.212 4.350 0.000 0.000 0.194 49 E C 1.081 177.289 176.600 -0.652 0.000 0.994 49 E CA 1.486 57.610 56.400 -0.461 0.000 0.801 49 E CB -0.394 28.909 29.700 -0.661 0.000 0.743 49 E HN 0.438 nan 8.360 nan 0.000 0.453 50 F N 0.162 120.131 119.950 0.032 0.000 2.641 50 F HA 0.210 4.737 4.527 0.000 0.000 0.302 50 F C 0.295 176.122 175.800 0.046 0.000 1.098 50 F CA 0.132 58.158 58.000 0.044 0.000 1.318 50 F CB 0.070 39.109 39.000 0.064 0.000 1.035 50 F HN -0.112 nan 8.300 nan 0.000 0.551 51 D N 1.708 122.159 120.400 0.085 0.000 2.697 51 D HA -0.247 4.393 4.640 0.000 0.000 0.235 51 D C -0.260 176.104 176.300 0.106 0.000 1.167 51 D CA 1.150 55.192 54.000 0.070 0.000 0.656 51 D CB -0.746 40.080 40.800 0.044 0.000 1.025 51 D HN 0.233 nan 8.370 nan 0.000 0.419 52 T N 0.512 115.143 114.554 0.128 0.000 3.105 52 T HA 0.316 4.666 4.350 0.000 0.000 0.321 52 T C -1.312 173.454 174.700 0.110 0.000 1.135 52 T CA -0.807 61.375 62.100 0.137 0.000 1.053 52 T CB 1.257 70.246 68.868 0.201 0.000 1.133 52 T HN 0.053 nan 8.240 nan 0.000 0.463 53 E N 3.541 123.791 120.200 0.083 0.000 2.227 53 E HA 0.371 4.721 4.350 0.000 0.000 0.282 53 E C -0.516 176.108 176.600 0.040 0.000 1.015 53 E CA -0.455 55.971 56.400 0.044 0.000 0.823 53 E CB 2.159 31.877 29.700 0.029 0.000 1.081 53 E HN 0.636 nan 8.360 nan 0.000 0.396 54 I N 3.962 124.509 120.570 -0.038 0.000 2.377 54 I HA 0.286 4.456 4.170 0.000 0.000 0.293 54 I C -2.381 173.676 176.117 -0.099 0.000 0.987 54 I CA -2.402 58.824 61.300 -0.124 0.000 1.185 54 I CB 1.639 39.372 38.000 -0.444 0.000 1.341 54 I HN 0.139 nan 8.210 nan 0.000 0.455 55 P HA 0.078 nan 4.420 nan 0.000 0.265 55 P C -0.263 176.995 177.300 -0.070 0.000 1.193 55 P CA -0.027 63.049 63.100 -0.040 0.000 0.765 55 P CB 0.552 32.248 31.700 -0.006 0.000 0.823 56 D N 1.677 122.044 120.400 -0.055 0.000 2.149 56 D HA -0.166 4.474 4.640 0.000 0.000 0.198 56 D C 1.526 177.793 176.300 -0.055 0.000 0.990 56 D CA 1.301 55.264 54.000 -0.062 0.000 0.839 56 D CB -0.048 40.725 40.800 -0.045 0.000 0.948 56 D HN 0.428 nan 8.370 nan 0.000 0.460 57 E N 0.581 120.759 120.200 -0.036 0.000 2.150 57 E HA -0.124 4.226 4.350 0.000 0.000 0.193 57 E C 1.954 178.537 176.600 -0.029 0.000 0.985 57 E CA 0.487 56.872 56.400 -0.025 0.000 0.814 57 E CB -0.044 29.650 29.700 -0.010 0.000 0.752 57 E HN 0.492 nan 8.360 nan 0.000 0.466 58 E N 0.248 120.424 120.200 -0.041 0.000 2.072 58 E HA -0.063 4.287 4.350 0.000 0.000 0.190 58 E C 1.960 178.496 176.600 -0.106 0.000 0.982 58 E CA 0.747 57.119 56.400 -0.046 0.000 0.803 58 E CB 0.024 29.704 29.700 -0.034 0.000 0.755 58 E HN 0.168 nan 8.360 nan 0.000 0.453 59 A N 1.079 123.804 122.820 -0.159 0.000 1.972 59 A HA -0.242 4.078 4.320 0.000 0.000 0.219 59 A C 1.942 179.462 177.584 -0.107 0.000 1.169 59 A CA 1.508 53.431 52.037 -0.191 0.000 0.635 59 A CB -0.438 18.441 19.000 -0.201 0.000 0.810 59 A HN 0.270 nan 8.150 nan 0.000 0.446 60 E N -0.018 120.140 120.200 -0.069 0.000 2.153 60 E HA -0.187 4.164 4.350 0.000 0.000 0.194 60 E C 1.596 178.192 176.600 -0.006 0.000 0.988 60 E CA 1.297 57.676 56.400 -0.035 0.000 0.811 60 E CB -0.054 29.630 29.700 -0.026 0.000 0.746 60 E HN 0.623 nan 8.360 nan 0.000 0.466 61 K N -0.053 120.345 120.400 -0.003 0.000 2.426 61 K HA 0.126 4.446 4.320 0.000 0.000 0.193 61 K C 0.253 176.879 176.600 0.043 0.000 1.028 61 K CA 0.018 56.317 56.287 0.021 0.000 1.047 61 K CB 0.405 32.919 32.500 0.023 0.000 0.821 61 K HN 0.172 nan 8.250 nan 0.000 0.513 62 I N 2.848 123.442 120.570 0.040 0.000 2.293 62 I HA -0.041 4.130 4.170 0.000 0.000 0.299 62 I C 1.245 177.492 176.117 0.215 0.000 1.153 62 I CA 0.082 61.441 61.300 0.099 0.000 1.302 62 I CB 0.545 38.574 38.000 0.048 0.000 1.460 62 I HN 0.145 nan 8.210 nan 0.000 0.552 63 T N -0.505 114.151 114.554 0.170 0.000 3.044 63 T HA 0.076 4.426 4.350 0.000 0.000 0.250 63 T C 0.764 175.459 174.700 -0.008 0.000 1.081 63 T CA 0.046 62.256 62.100 0.183 0.000 1.040 63 T CB -0.040 68.874 68.868 0.075 0.000 0.962 63 T HN 0.546 nan 8.240 nan 0.000 0.506 64 T N -1.414 113.064 114.554 -0.126 0.000 2.916 64 T HA 0.608 4.958 4.350 0.000 0.000 0.292 64 T C 1.179 175.580 174.700 -0.498 0.000 1.055 64 T CA -0.596 61.246 62.100 -0.430 0.000 1.009 64 T CB 1.806 70.552 68.868 -0.203 0.000 1.118 64 T HN -0.186 nan 8.240 nan 0.000 0.497 65 V N 1.113 120.664 119.914 -0.604 0.000 2.282 65 V HA -0.206 3.914 4.120 0.000 0.000 0.249 65 V C 2.952 179.009 176.094 -0.062 0.000 1.057 65 V CA 2.415 64.553 62.300 -0.270 0.000 1.032 65 V CB -0.957 30.753 31.823 -0.188 0.000 0.645 65 V HN 0.992 nan 8.190 nan 0.000 0.447 66 Q N 0.272 120.026 119.800 -0.076 0.000 2.124 66 Q HA -0.107 4.234 4.340 0.000 0.000 0.202 66 Q C 2.092 178.101 176.000 0.016 0.000 0.977 66 Q CA 1.984 57.773 55.803 -0.023 0.000 0.850 66 Q CB -0.571 28.148 28.738 -0.032 0.000 0.901 66 Q HN 0.619 nan 8.270 nan 0.000 0.429 67 A N 0.033 122.869 122.820 0.026 0.000 1.933 67 A HA -0.013 4.307 4.320 0.000 0.000 0.218 67 A C 2.241 179.907 177.584 0.135 0.000 1.175 67 A CA 1.693 53.778 52.037 0.081 0.000 0.628 67 A CB -0.998 18.053 19.000 0.085 0.000 0.814 67 A HN 0.499 nan 8.150 nan 0.000 0.444 68 A N -0.010 122.906 122.820 0.161 0.000 1.898 68 A HA -0.018 4.302 4.320 0.000 0.000 0.216 68 A C 2.093 179.738 177.584 0.102 0.000 1.181 68 A CA 1.377 53.515 52.037 0.168 0.000 0.620 68 A CB -0.567 18.586 19.000 0.255 0.000 0.819 68 A HN 0.476 nan 8.150 nan 0.000 0.442 69 I N 0.161 120.765 120.570 0.056 0.000 2.179 69 I HA -0.261 3.910 4.170 0.000 0.000 0.242 69 I C 1.841 177.960 176.117 0.003 0.000 1.088 69 I CA 1.530 62.824 61.300 -0.011 0.000 1.357 69 I CB -0.499 37.494 38.000 -0.011 0.000 1.051 69 I HN 0.261 nan 8.210 nan 0.000 0.409 70 D N 0.081 120.506 120.400 0.043 0.000 2.123 70 D HA -0.246 4.394 4.640 0.000 0.000 0.196 70 D C 1.951 178.299 176.300 0.079 0.000 0.992 70 D CA 1.468 55.495 54.000 0.044 0.000 0.833 70 D CB -0.456 40.377 40.800 0.054 0.000 0.954 70 D HN 0.380 nan 8.370 nan 0.000 0.455 71 Y N 1.361 121.693 120.300 0.053 0.000 2.145 71 Y HA -0.184 4.367 4.550 0.000 0.000 0.286 71 Y C 2.320 178.327 175.900 0.179 0.000 1.145 71 Y CA 1.352 59.530 58.100 0.130 0.000 1.148 71 Y CB -0.290 38.173 38.460 0.004 0.000 0.981 71 Y HN -0.110 nan 8.280 nan 0.000 0.507 72 I N 0.231 120.898 120.570 0.162 0.000 2.163 72 I HA -0.372 3.798 4.170 0.000 0.000 0.243 72 I C 1.975 178.057 176.117 -0.059 0.000 1.085 72 I CA 1.507 62.803 61.300 -0.007 0.000 1.347 72 I CB -0.558 37.261 38.000 -0.301 0.000 1.044 72 I HN 0.296 nan 8.210 nan 0.000 0.408 73 N N 1.080 119.737 118.700 -0.072 0.000 2.223 73 N HA -0.116 4.624 4.740 0.000 0.000 0.185 73 N C 1.843 177.295 175.510 -0.096 0.000 1.016 73 N CA 1.610 54.617 53.050 -0.073 0.000 0.863 73 N CB -0.544 37.907 38.487 -0.060 0.000 0.983 73 N HN 0.444 nan 8.380 nan 0.000 0.429 74 G N -1.159 107.561 108.800 -0.133 0.000 2.511 74 G HA2 -0.129 3.831 3.960 0.000 0.000 0.217 74 G HA3 -0.129 3.831 3.960 0.000 0.000 0.217 74 G C 0.811 175.376 174.900 -0.559 0.000 1.133 74 G CA 0.511 45.414 45.100 -0.327 0.000 0.792 74 G HN 0.426 nan 8.290 nan 0.000 0.539 75 H N -1.616 117.306 119.070 -0.248 0.000 3.058 75 H HA 0.258 4.814 4.556 0.000 0.000 0.258 75 H C 1.093 176.391 175.328 -0.050 0.000 1.015 75 H CA -0.474 55.461 56.048 -0.187 0.000 1.210 75 H CB 0.313 29.887 29.762 -0.313 0.000 1.481 75 H HN 0.289 nan 8.280 nan 0.000 0.492 76 Q N 1.260 121.113 119.800 0.089 0.000 2.364 76 Q HA 0.451 4.791 4.340 0.000 0.000 0.267 76 Q C -0.543 175.500 176.000 0.072 0.000 0.999 76 Q CA -0.066 55.809 55.803 0.119 0.000 0.886 76 Q CB 0.678 29.511 28.738 0.159 0.000 1.243 76 Q HN 0.409 nan 8.270 nan 0.000 0.415 77 A N 0.000 122.867 122.820 0.079 0.000 0.000 77 A HA 0.000 4.320 4.320 0.000 0.000 0.000 77 A CA 0.000 52.067 52.037 0.049 0.000 0.000 77 A CB 0.000 19.022 19.000 0.037 0.000 0.000 77 A HN 0.000 nan 8.150 nan 0.000 0.000