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 2hqh_1_D DATA FIRST_RESID 26 DATA SEQUENCE PLRVGSRVEV IGKGHRGTVA YVGATLFATG KWVGVILDEA KGKNDGTVQG DATA SEQUENCE RKYFTCDEGH GIFVRQSQIQ VF 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 26 P HA 0.000 nan 4.420 nan 0.000 0.000 26 P C 0.000 177.294 177.300 -0.011 0.000 0.000 26 P CA 0.000 63.095 63.100 -0.009 0.000 0.000 26 P CB 0.000 31.705 31.700 0.008 0.000 0.000 27 L N 0.921 122.135 121.223 -0.015 0.000 2.056 27 L HA -0.241 4.099 4.340 -0.000 0.000 0.237 27 L C 1.316 178.176 176.870 -0.015 0.000 1.106 27 L CA 2.559 57.391 54.840 -0.014 0.000 0.829 27 L CB -0.133 41.920 42.059 -0.010 0.000 0.924 27 L HN 0.451 nan 8.230 nan 0.000 0.447 28 R N -2.724 117.769 120.500 -0.013 0.000 2.781 28 R HA 0.486 4.826 4.340 -0.000 0.000 0.269 28 R C -1.010 175.279 176.300 -0.019 0.000 1.025 28 R CA -1.065 55.025 56.100 -0.018 0.000 0.914 28 R CB 1.414 31.706 30.300 -0.013 0.000 1.236 28 R HN -0.223 nan 8.270 nan 0.000 0.465 29 V N 1.451 121.350 119.914 -0.026 0.000 2.540 29 V HA 0.258 4.378 4.120 -0.000 0.000 0.297 29 V C 1.375 177.462 176.094 -0.011 0.000 1.024 29 V CA 2.060 64.346 62.300 -0.024 0.000 1.105 29 V CB 0.475 32.288 31.823 -0.018 0.000 0.938 29 V HN 1.124 nan 8.190 nan 0.000 0.482 30 G N 3.883 112.677 108.800 -0.011 0.000 2.238 30 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 30 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 30 G C 0.399 175.306 174.900 0.011 0.000 0.996 30 G CA 0.042 45.142 45.100 0.001 0.000 0.632 30 G HN 0.718 nan 8.290 nan 0.000 0.503 31 S N 2.240 117.947 115.700 0.012 0.000 2.549 31 S HA 0.510 4.980 4.470 -0.000 0.000 0.283 31 S C 0.612 175.247 174.600 0.058 0.000 1.320 31 S CA -0.317 57.902 58.200 0.032 0.000 1.058 31 S CB 0.911 64.124 63.200 0.021 0.000 0.882 31 S HN 0.395 nan 8.310 nan 0.000 0.498 32 R N 2.286 122.851 120.500 0.108 0.000 2.340 32 R HA 0.420 4.760 4.340 -0.000 0.000 0.300 32 R C 0.013 176.477 176.300 0.273 0.000 1.069 32 R CA -0.220 55.995 56.100 0.191 0.000 0.984 32 R CB 0.485 30.913 30.300 0.213 0.000 1.003 32 R HN 0.543 nan 8.270 nan 0.000 0.459 33 V N -1.214 118.840 119.914 0.234 0.000 3.141 33 V HA 0.627 4.747 4.120 -0.000 0.000 0.312 33 V C -0.460 175.697 176.094 0.106 0.000 1.157 33 V CA -1.015 61.326 62.300 0.068 0.000 1.041 33 V CB 2.543 34.370 31.823 0.007 0.000 1.071 33 V HN 0.736 nan 8.190 nan 0.000 0.441 34 E N 0.448 120.568 120.200 -0.134 0.000 2.272 34 E HA 0.595 4.945 4.350 -0.000 0.000 0.269 34 E C -1.690 174.884 176.600 -0.044 0.000 0.877 34 E CA -0.809 55.570 56.400 -0.036 0.000 0.755 34 E CB 2.574 32.169 29.700 -0.174 0.000 1.192 34 E HN 0.684 nan 8.360 nan 0.000 0.422 35 V N 5.800 125.726 119.914 0.020 0.000 2.439 35 V HA 0.121 4.241 4.120 -0.000 0.000 0.271 35 V C 0.615 176.678 176.094 -0.052 0.000 1.040 35 V CA -0.072 62.229 62.300 0.002 0.000 1.002 35 V CB 0.155 32.005 31.823 0.045 0.000 1.000 35 V HN 0.633 nan 8.190 nan 0.000 0.477 36 I N 5.343 125.879 120.570 -0.057 0.000 2.752 36 I HA 0.247 4.417 4.170 -0.000 0.000 0.289 36 I C 1.600 177.677 176.117 -0.067 0.000 1.197 36 I CA 1.595 62.855 61.300 -0.066 0.000 1.432 36 I CB -0.018 37.947 38.000 -0.058 0.000 1.359 36 I HN 0.893 nan 8.210 nan 0.000 0.571 37 G N 4.986 113.745 108.800 -0.068 0.000 2.990 37 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.225 37 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.225 37 G C 1.192 176.026 174.900 -0.109 0.000 1.304 37 G CA 0.422 45.481 45.100 -0.068 0.000 0.816 37 G HN 0.606 nan 8.290 nan 0.000 0.528 38 K N 0.970 121.265 120.400 -0.175 0.000 2.148 38 K HA 0.247 4.567 4.320 -0.000 0.000 0.204 38 K C 2.061 178.403 176.600 -0.430 0.000 1.050 38 K CA 1.219 57.289 56.287 -0.362 0.000 0.942 38 K CB -0.317 31.862 32.500 -0.536 0.000 0.724 38 K HN 1.628 nan 8.250 nan 0.000 0.446 39 G N 1.671 110.323 108.800 -0.247 0.000 2.176 39 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.253 39 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.253 39 G C -0.348 174.570 174.900 0.029 0.000 0.979 39 G CA 0.010 45.060 45.100 -0.084 0.000 0.641 39 G HN 0.321 nan 8.290 nan 0.000 0.530 40 H N 1.140 120.243 119.070 0.055 0.000 2.899 40 H HA 0.428 4.984 4.556 0.000 0.000 0.303 40 H C 1.167 176.550 175.328 0.092 0.000 1.042 40 H CA 0.089 56.174 56.048 0.061 0.000 1.479 40 H CB 0.419 30.205 29.762 0.040 0.000 1.493 40 H HN 0.435 nan 8.280 nan 0.000 0.534 41 R N 1.523 122.168 120.500 0.241 0.000 2.536 41 R HA 0.666 5.006 4.340 -0.000 0.000 0.279 41 R C 0.454 176.855 176.300 0.168 0.000 1.001 41 R CA -0.682 55.558 56.100 0.234 0.000 1.027 41 R CB 1.807 32.239 30.300 0.220 0.000 1.096 41 R HN 0.803 nan 8.270 nan 0.000 0.502 42 G N -0.107 108.790 108.800 0.161 0.000 2.489 42 G HA2 0.324 4.284 3.960 -0.000 0.000 0.305 42 G HA3 0.324 4.284 3.960 -0.000 0.000 0.305 42 G C -1.456 173.493 174.900 0.082 0.000 1.311 42 G CA -0.433 44.728 45.100 0.102 0.000 0.813 42 G HN 0.383 nan 8.290 nan 0.000 0.480 43 T N 0.281 114.854 114.554 0.032 0.000 2.861 43 T HA 0.523 4.873 4.350 -0.000 0.000 0.287 43 T C -0.097 174.572 174.700 -0.053 0.000 1.003 43 T CA -0.319 61.785 62.100 0.008 0.000 0.977 43 T CB 1.843 70.711 68.868 0.001 0.000 0.996 43 T HN 0.506 nan 8.240 nan 0.000 0.448 44 V N 2.900 122.786 119.914 -0.047 0.000 2.529 44 V HA 0.358 4.478 4.120 -0.000 0.000 0.292 44 V C 1.048 177.064 176.094 -0.131 0.000 1.028 44 V CA 0.346 62.591 62.300 -0.092 0.000 1.074 44 V CB 0.709 32.507 31.823 -0.042 0.000 0.958 44 V HN 1.155 nan 8.190 nan 0.000 0.481 45 A N 4.776 127.435 122.820 -0.269 0.000 2.419 45 A HA 0.416 4.736 4.320 -0.000 0.000 0.233 45 A C 0.053 177.592 177.584 -0.074 0.000 1.217 45 A CA 0.119 52.005 52.037 -0.252 0.000 0.944 45 A CB 0.371 19.055 19.000 -0.526 0.000 1.025 45 A HN 0.772 nan 8.150 nan 0.000 0.524 46 Y N -1.251 118.924 120.300 -0.209 0.000 2.480 46 Y HA 0.491 5.041 4.550 -0.000 0.000 0.329 46 Y C -1.896 174.058 175.900 0.090 0.000 1.127 46 Y CA -0.912 57.207 58.100 0.031 0.000 1.037 46 Y CB 1.782 40.373 38.460 0.217 0.000 1.320 46 Y HN -0.075 nan 8.280 nan 0.000 0.446 47 V N 5.608 125.320 119.914 -0.336 0.000 2.567 47 V HA 0.925 5.045 4.120 -0.000 0.000 0.298 47 V C -0.062 175.853 176.094 -0.298 0.000 1.047 47 V CA 0.171 62.389 62.300 -0.137 0.000 0.880 47 V CB 0.953 32.725 31.823 -0.085 0.000 1.009 47 V HN 1.231 nan 8.190 nan 0.000 0.429 48 G N 3.339 112.129 108.800 -0.018 0.000 2.350 48 G HA2 0.603 4.563 3.960 -0.000 0.000 0.276 48 G HA3 0.603 4.563 3.960 -0.000 0.000 0.276 48 G C -0.641 174.414 174.900 0.259 0.000 1.313 48 G CA 0.030 45.148 45.100 0.031 0.000 0.903 48 G HN 1.216 nan 8.290 nan 0.000 0.490 49 A N -0.558 122.387 122.820 0.208 0.000 2.351 49 A HA 0.881 5.201 4.320 -0.000 0.000 0.257 49 A C 0.830 178.508 177.584 0.156 0.000 1.087 49 A CA 1.130 53.272 52.037 0.174 0.000 0.798 49 A CB 0.407 19.466 19.000 0.099 0.000 1.033 49 A HN 2.298 nan 8.150 nan 0.000 0.488 50 T N -1.558 112.914 114.554 -0.138 0.000 2.838 50 T HA 0.566 4.916 4.350 -0.000 0.000 0.292 50 T C 0.432 174.884 174.700 -0.414 0.000 1.113 50 T CA -0.660 61.122 62.100 -0.530 0.000 1.008 50 T CB 0.687 68.451 68.868 -1.840 0.000 1.259 50 T HN 0.317 nan 8.240 nan 0.000 0.520 51 L N 0.090 121.130 121.223 -0.306 0.000 2.477 51 L HA 0.242 4.582 4.340 -0.000 0.000 0.220 51 L C 1.975 178.749 176.870 -0.160 0.000 1.106 51 L CA 0.270 55.028 54.840 -0.137 0.000 0.851 51 L CB -0.428 41.644 42.059 0.022 0.000 0.994 51 L HN 0.744 nan 8.230 nan 0.000 0.462 52 F N -0.181 119.674 119.950 -0.158 0.000 2.456 52 F HA 0.490 5.017 4.527 -0.000 0.000 0.298 52 F C 0.764 176.492 175.800 -0.120 0.000 1.104 52 F CA -0.295 57.595 58.000 -0.183 0.000 1.435 52 F CB -0.512 38.299 39.000 -0.316 0.000 1.078 52 F HN -0.087 nan 8.300 nan 0.000 0.546 53 A N 0.182 122.915 122.820 -0.144 0.000 2.594 53 A HA 0.535 4.855 4.320 -0.000 0.000 0.296 53 A C 0.024 177.725 177.584 0.196 0.000 1.061 53 A CA -0.350 51.791 52.037 0.173 0.000 0.689 53 A CB -0.002 19.302 19.000 0.506 0.000 1.280 53 A HN 0.331 nan 8.150 nan 0.000 0.406 54 T N -0.206 114.446 114.554 0.163 0.000 2.726 54 T HA 0.667 5.017 4.350 -0.000 0.000 0.294 54 T C 0.937 175.681 174.700 0.074 0.000 1.013 54 T CA 0.744 62.900 62.100 0.093 0.000 0.996 54 T CB 0.710 69.604 68.868 0.043 0.000 1.016 54 T HN 2.751 nan 8.240 nan 0.000 0.529 55 G N 0.098 108.888 108.800 -0.018 0.000 2.756 55 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.678 55 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.678 55 G C -0.569 174.216 174.900 -0.192 0.000 1.349 55 G CA -0.268 44.751 45.100 -0.136 0.000 0.847 55 G HN 0.980 nan 8.290 nan 0.000 0.548 56 K N -0.390 119.870 120.400 -0.233 0.000 2.368 56 K HA 0.433 4.753 4.320 -0.000 0.000 0.282 56 K C -0.648 175.768 176.600 -0.305 0.000 1.035 56 K CA -0.372 55.822 56.287 -0.155 0.000 0.973 56 K CB 0.404 32.840 32.500 -0.107 0.000 0.957 56 K HN 0.445 nan 8.250 nan 0.000 0.474 57 W N 2.902 124.257 121.300 0.092 0.000 2.761 57 W HA 0.386 5.046 4.660 -0.000 0.000 0.340 57 W C -1.117 175.589 176.519 0.312 0.000 1.072 57 W CA -0.901 56.564 57.345 0.199 0.000 1.215 57 W CB 1.911 31.464 29.460 0.155 0.000 1.420 57 W HN 0.100 nan 8.180 nan 0.000 0.519 58 V N 2.858 123.126 119.914 0.590 0.000 2.357 58 V HA 0.612 4.732 4.120 -0.000 0.000 0.284 58 V C 0.352 176.664 176.094 0.363 0.000 1.018 58 V CA -0.838 61.695 62.300 0.388 0.000 0.841 58 V CB 0.916 32.852 31.823 0.188 0.000 0.991 58 V HN 0.689 nan 8.190 nan 0.000 0.437 59 G N 3.881 112.801 108.800 0.200 0.000 2.320 59 G HA2 0.552 4.512 3.960 -0.000 0.000 0.300 59 G HA3 0.552 4.512 3.960 -0.000 0.000 0.300 59 G C -0.753 173.811 174.900 -0.560 0.000 1.126 59 G CA -0.228 44.589 45.100 -0.472 0.000 0.896 59 G HN 0.539 nan 8.290 nan 0.000 0.436 60 V N 3.911 123.554 119.914 -0.452 0.000 2.604 60 V HA 0.382 4.502 4.120 -0.000 0.000 0.305 60 V C 0.004 175.969 176.094 -0.215 0.000 1.043 60 V CA -0.705 61.424 62.300 -0.285 0.000 0.888 60 V CB 1.985 33.763 31.823 -0.076 0.000 0.995 60 V HN 0.656 nan 8.190 nan 0.000 0.429 61 I N 5.397 125.875 120.570 -0.153 0.000 2.287 61 I HA 0.298 4.468 4.170 -0.000 0.000 0.290 61 I C -0.099 176.063 176.117 0.074 0.000 1.069 61 I CA -0.148 61.169 61.300 0.029 0.000 1.237 61 I CB 0.700 38.719 38.000 0.032 0.000 1.418 61 I HN 0.379 nan 8.210 nan 0.000 0.481 62 L N 5.713 127.012 121.223 0.126 0.000 2.439 62 L HA 0.100 4.440 4.340 -0.000 0.000 0.269 62 L C 1.196 178.195 176.870 0.214 0.000 1.179 62 L CA -0.254 54.660 54.840 0.125 0.000 0.828 62 L CB 0.577 42.666 42.059 0.050 0.000 1.106 62 L HN 0.544 nan 8.230 nan 0.000 0.467 63 D N 0.796 121.283 120.400 0.145 0.000 2.144 63 D HA -0.085 4.554 4.640 -0.000 0.000 0.199 63 D C 0.432 176.862 176.300 0.216 0.000 0.984 63 D CA 1.397 55.482 54.000 0.142 0.000 0.834 63 D CB 0.264 41.114 40.800 0.085 0.000 0.955 63 D HN 0.548 nan 8.370 nan 0.000 0.465 64 E N -0.669 119.591 120.200 0.101 0.000 2.232 64 E HA 0.585 4.935 4.350 -0.000 0.000 0.264 64 E C -0.600 175.764 176.600 -0.393 0.000 0.973 64 E CA -0.780 55.602 56.400 -0.030 0.000 0.849 64 E CB 1.723 31.376 29.700 -0.078 0.000 1.198 64 E HN -0.107 nan 8.360 nan 0.000 0.407 65 A N 2.363 124.806 122.820 -0.628 0.000 3.051 65 A HA 0.020 4.340 4.320 -0.000 0.000 0.257 65 A C 0.366 177.713 177.584 -0.396 0.000 1.785 65 A CA 0.201 51.767 52.037 -0.786 0.000 1.420 65 A CB -0.379 18.301 19.000 -0.534 0.000 1.063 65 A HN 0.319 nan 8.150 nan 0.000 0.630 66 K N 0.677 120.857 120.400 -0.365 0.000 2.414 66 K HA 0.153 4.473 4.320 -0.000 0.000 0.204 66 K C 0.937 177.423 176.600 -0.190 0.000 1.026 66 K CA 0.459 56.549 56.287 -0.327 0.000 1.108 66 K CB 1.018 33.115 32.500 -0.673 0.000 0.855 66 K HN 0.582 nan 8.250 nan 0.000 0.517 67 G N 0.676 109.387 108.800 -0.149 0.000 2.606 67 G HA2 0.232 4.192 3.960 -0.000 0.000 0.262 67 G HA3 0.232 4.192 3.960 -0.000 0.000 0.262 67 G C 0.322 175.193 174.900 -0.048 0.000 1.394 67 G CA -0.297 44.768 45.100 -0.059 0.000 1.044 67 G HN 0.006 nan 8.290 nan 0.000 0.553 68 K N -0.292 120.093 120.400 -0.025 0.000 2.438 68 K HA 0.186 4.506 4.320 -0.000 0.000 0.206 68 K C 0.232 176.808 176.600 -0.039 0.000 1.081 68 K CA -0.057 56.209 56.287 -0.035 0.000 1.053 68 K CB 0.401 32.878 32.500 -0.039 0.000 0.908 68 K HN 0.660 nan 8.250 nan 0.000 0.556 69 N N -0.065 118.617 118.700 -0.030 0.000 3.364 69 N HA 0.056 4.796 4.740 -0.000 0.000 0.294 69 N C -1.343 174.133 175.510 -0.057 0.000 1.562 69 N CA -0.470 52.550 53.050 -0.051 0.000 0.862 69 N CB 1.015 39.462 38.487 -0.065 0.000 1.691 69 N HN -0.187 nan 8.380 nan 0.000 0.572 70 D N -2.518 117.812 120.400 -0.116 0.000 2.538 70 D HA 0.263 4.903 4.640 -0.000 0.000 0.231 70 D C 1.020 177.114 176.300 -0.344 0.000 1.229 70 D CA 0.346 54.267 54.000 -0.130 0.000 0.828 70 D CB -0.191 40.563 40.800 -0.076 0.000 1.035 70 D HN 1.001 nan 8.370 nan 0.000 0.495 71 G N -0.364 108.025 108.800 -0.685 0.000 2.213 71 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.226 71 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.226 71 G C 0.260 174.820 174.900 -0.567 0.000 0.992 71 G CA 0.180 44.388 45.100 -1.487 0.000 0.632 71 G HN 0.448 nan 8.290 nan 0.000 0.511 72 T N 0.786 115.195 114.554 -0.242 0.000 2.797 72 T HA 0.639 4.989 4.350 -0.000 0.000 0.279 72 T C -0.499 174.222 174.700 0.035 0.000 0.991 72 T CA -0.310 61.753 62.100 -0.060 0.000 0.979 72 T CB 2.647 71.458 68.868 -0.095 0.000 0.943 72 T HN 0.579 nan 8.240 nan 0.000 0.444 73 V N 4.154 124.169 119.914 0.168 0.000 2.577 73 V HA 0.355 4.475 4.120 -0.000 0.000 0.303 73 V C 0.023 176.182 176.094 0.109 0.000 1.042 73 V CA -0.850 61.513 62.300 0.105 0.000 0.872 73 V CB 1.702 33.545 31.823 0.035 0.000 0.998 73 V HN 1.030 nan 8.190 nan 0.000 0.423 74 Q N 3.220 123.031 119.800 0.018 0.000 2.435 74 Q HA -0.270 4.070 4.340 -0.000 0.000 0.312 74 Q C 1.211 177.222 176.000 0.018 0.000 1.333 74 Q CA 0.909 56.724 55.803 0.021 0.000 0.883 74 Q CB -1.329 27.439 28.738 0.049 0.000 1.170 74 Q HN 1.656 nan 8.270 nan 0.000 0.443 75 G N -0.016 108.779 108.800 -0.008 0.000 2.179 75 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.260 75 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.260 75 G C 0.015 174.871 174.900 -0.074 0.000 0.977 75 G CA 0.445 45.524 45.100 -0.034 0.000 0.641 75 G HN 0.457 nan 8.290 nan 0.000 0.533 76 R N 0.384 120.824 120.500 -0.100 0.000 2.437 76 R HA 0.584 4.924 4.340 -0.000 0.000 0.310 76 R C -0.071 175.975 176.300 -0.424 0.000 0.955 76 R CA -0.832 55.090 56.100 -0.296 0.000 0.851 76 R CB 0.773 30.809 30.300 -0.441 0.000 1.161 76 R HN 0.118 nan 8.270 nan 0.000 0.446 77 K N 4.125 124.297 120.400 -0.380 0.000 2.285 77 K HA 0.091 4.410 4.320 -0.000 0.000 0.286 77 K C -0.574 175.798 176.600 -0.379 0.000 1.072 77 K CA -0.085 56.035 56.287 -0.279 0.000 0.913 77 K CB 0.571 32.981 32.500 -0.151 0.000 1.067 77 K HN 0.647 nan 8.250 nan 0.000 0.479 78 Y N 3.949 124.221 120.300 -0.046 0.000 2.464 78 Y HA 0.111 4.661 4.550 0.000 0.000 0.288 78 Y C 0.295 176.341 175.900 0.243 0.000 1.133 78 Y CA 0.018 58.121 58.100 0.004 0.000 1.223 78 Y CB 0.377 38.811 38.460 -0.043 0.000 1.187 78 Y HN 0.606 nan 8.280 nan 0.000 0.539 79 F N -3.056 117.012 119.950 0.196 0.000 2.869 79 F HA 0.779 5.306 4.527 -0.000 0.000 0.325 79 F C -0.997 174.850 175.800 0.078 0.000 1.184 79 F CA -1.625 56.461 58.000 0.144 0.000 0.951 79 F CB 1.122 40.206 39.000 0.140 0.000 1.421 79 F HN -0.498 nan 8.300 nan 0.000 0.501 80 T N 1.308 116.015 114.554 0.254 0.000 2.879 80 T HA 0.642 4.992 4.350 -0.000 0.000 0.290 80 T C -1.000 173.796 174.700 0.161 0.000 0.993 80 T CA -0.464 61.690 62.100 0.089 0.000 0.975 80 T CB 0.799 69.711 68.868 0.074 0.000 0.981 80 T HN 1.161 nan 8.240 nan 0.000 0.439 81 C N 0.982 120.326 119.300 0.073 0.000 3.284 81 C HA 0.696 5.156 4.460 -0.000 0.000 0.348 81 C C -1.278 173.731 174.990 0.030 0.000 1.448 81 C CA -1.144 57.927 59.018 0.088 0.000 1.223 81 C CB 0.837 28.701 27.740 0.208 0.000 1.588 81 C HN 0.640 nan 8.230 nan 0.000 0.451 82 D N 1.492 121.896 120.400 0.006 0.000 2.372 82 D HA 0.375 5.015 4.640 -0.000 0.000 0.243 82 D C 0.073 176.448 176.300 0.124 0.000 1.121 82 D CA 0.563 54.584 54.000 0.034 0.000 0.898 82 D CB 0.834 41.623 40.800 -0.018 0.000 1.202 82 D HN 0.749 nan 8.370 nan 0.000 0.428 83 E N 0.008 120.256 120.200 0.080 0.000 2.502 83 E HA 0.225 4.575 4.350 -0.000 0.000 0.261 83 E C 1.156 177.807 176.600 0.085 0.000 0.974 83 E CA 1.005 57.437 56.400 0.054 0.000 0.936 83 E CB 0.155 29.867 29.700 0.020 0.000 0.926 83 E HN 0.603 nan 8.360 nan 0.000 0.459 84 G N 4.298 113.112 108.800 0.024 0.000 2.225 84 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.254 84 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.254 84 G C 0.918 175.738 174.900 -0.133 0.000 0.988 84 G CA 0.459 45.525 45.100 -0.057 0.000 0.625 84 G HN 0.702 nan 8.290 nan 0.000 0.527 85 H N 0.764 119.834 119.070 0.001 0.000 2.595 85 H HA 0.291 4.847 4.556 -0.000 0.000 0.265 85 H C 1.863 177.226 175.328 0.057 0.000 0.953 85 H CA 0.792 56.850 56.048 0.018 0.000 1.197 85 H CB 0.652 30.432 29.762 0.030 0.000 1.438 85 H HN 0.489 nan 8.280 nan 0.000 0.531 86 G N 1.100 110.007 108.800 0.179 0.000 2.395 86 G HA2 0.488 4.448 3.960 -0.000 0.000 0.283 86 G HA3 0.488 4.448 3.960 -0.000 0.000 0.283 86 G C -0.760 174.205 174.900 0.109 0.000 1.178 86 G CA -0.267 44.972 45.100 0.232 0.000 0.837 86 G HN 0.223 nan 8.290 nan 0.000 0.518 87 I N 0.305 120.928 120.570 0.088 0.000 2.787 87 I HA 0.505 4.675 4.170 -0.000 0.000 0.294 87 I C -1.599 174.495 176.117 -0.038 0.000 1.365 87 I CA -1.054 60.264 61.300 0.029 0.000 1.029 87 I CB 1.980 40.014 38.000 0.056 0.000 1.313 87 I HN 0.406 nan 8.210 nan 0.000 0.431 88 F N 6.873 126.886 119.950 0.105 0.000 2.427 88 F HA 0.677 5.204 4.527 -0.000 0.000 0.346 88 F C -0.050 175.939 175.800 0.315 0.000 1.120 88 F CA -0.460 57.652 58.000 0.187 0.000 1.033 88 F CB 1.896 40.887 39.000 -0.014 0.000 1.126 88 F HN 0.231 nan 8.300 nan 0.000 0.462 89 V N 0.913 121.217 119.914 0.649 0.000 3.130 89 V HA 0.681 4.801 4.120 -0.000 0.000 0.310 89 V C -0.584 175.764 176.094 0.424 0.000 1.158 89 V CA -1.322 61.296 62.300 0.531 0.000 1.029 89 V CB 1.819 33.799 31.823 0.262 0.000 1.057 89 V HN 0.543 nan 8.190 nan 0.000 0.436 90 R N 1.740 122.319 120.500 0.132 0.000 2.582 90 R HA 0.257 4.597 4.340 -0.000 0.000 0.271 90 R C 1.540 177.825 176.300 -0.025 0.000 1.078 90 R CA 0.300 56.319 56.100 -0.136 0.000 1.127 90 R CB 0.792 30.960 30.300 -0.221 0.000 1.038 90 R HN 1.047 nan 8.270 nan 0.000 0.500 91 Q N 0.280 120.047 119.800 -0.056 0.000 2.364 91 Q HA -0.122 4.218 4.340 -0.000 0.000 0.209 91 Q C 0.915 176.895 176.000 -0.033 0.000 0.977 91 Q CA 1.805 57.592 55.803 -0.026 0.000 0.885 91 Q CB -0.031 28.684 28.738 -0.038 0.000 0.941 91 Q HN 0.606 nan 8.270 nan 0.000 0.464 92 S N 0.024 115.696 115.700 -0.045 0.000 2.515 92 S HA -0.044 4.426 4.470 -0.000 0.000 0.231 92 S C 1.625 176.210 174.600 -0.025 0.000 0.987 92 S CA 0.403 58.579 58.200 -0.039 0.000 0.936 92 S CB 0.109 63.282 63.200 -0.046 0.000 0.766 92 S HN 0.326 nan 8.310 nan 0.000 0.528 93 Q N 1.036 120.831 119.800 -0.008 0.000 2.425 93 Q HA 0.397 4.737 4.340 -0.000 0.000 0.204 93 Q C 0.854 176.850 176.000 -0.006 0.000 0.933 93 Q CA 0.247 56.054 55.803 0.006 0.000 0.939 93 Q CB 0.005 28.769 28.738 0.044 0.000 1.044 93 Q HN 0.852 nan 8.270 nan 0.000 0.513 94 I N -1.674 118.885 120.570 -0.018 0.000 3.042 94 I HA 0.498 4.668 4.170 -0.000 0.000 0.310 94 I C -0.779 175.291 176.117 -0.078 0.000 1.117 94 I CA -1.374 59.902 61.300 -0.040 0.000 1.003 94 I CB 2.102 40.093 38.000 -0.014 0.000 1.228 94 I HN -0.200 nan 8.210 nan 0.000 0.443 95 Q N 2.239 121.956 119.800 -0.137 0.000 2.421 95 Q HA 0.725 5.065 4.340 -0.000 0.000 0.280 95 Q C -1.746 174.105 176.000 -0.248 0.000 1.085 95 Q CA -1.021 54.676 55.803 -0.176 0.000 0.807 95 Q CB 2.757 31.374 28.738 -0.203 0.000 1.405 95 Q HN 0.556 nan 8.270 nan 0.000 0.419 96 V N 2.171 121.973 119.914 -0.186 0.000 2.567 96 V HA 0.365 4.485 4.120 -0.000 0.000 0.289 96 V C -0.218 175.771 176.094 -0.174 0.000 1.049 96 V CA -0.409 61.809 62.300 -0.137 0.000 0.969 96 V CB 0.430 32.229 31.823 -0.039 0.000 0.995 96 V HN 0.654 nan 8.190 nan 0.000 0.471 97 F N 0.000 119.950 119.950 0.000 0.000 2.286 97 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 97 F CA 0.000 58.001 58.000 0.001 0.000 1.383 97 F CB 0.000 39.002 39.000 0.003 0.000 1.145 97 F HN 0.000 nan 8.300 nan 0.000 0.574