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 1k53_1_A DATA FIRST_RESID -7 DATA SEQUENCE MHHHHHHAME EVTIKANLIF ANASTQTAEF KGTFEKATSE AYAYADTLKK DATA SEQUENCE DNGEWTVDVA DKGYTLNIKF AG 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 -7 M HA 0.000 nan 4.480 nan 0.000 0.000 -7 M C 0.000 176.222 176.300 -0.129 0.000 0.000 -7 M CA 0.000 55.188 55.300 -0.187 0.000 0.000 -7 M CB 0.000 32.434 32.600 -0.277 0.000 0.000 -6 H N -1.371 117.725 119.070 0.043 0.000 2.791 -6 H HA -0.168 4.388 4.556 -0.000 0.000 0.302 -6 H C 0.035 175.366 175.328 0.005 0.000 1.198 -6 H CA 1.257 57.310 56.048 0.008 0.000 1.145 -6 H CB -2.133 27.614 29.762 -0.023 0.000 1.385 -6 H HN 0.888 nan 8.280 nan 0.000 0.409 -5 H N 0.893 119.943 119.070 -0.032 0.000 3.214 -5 H HA 0.148 4.704 4.556 -0.000 0.000 0.291 -5 H C 0.195 175.490 175.328 -0.055 0.000 0.926 -5 H CA 1.284 57.290 56.048 -0.069 0.000 1.409 -5 H CB 0.144 29.852 29.762 -0.091 0.000 1.406 -5 H HN 0.518 nan 8.280 nan 0.000 0.561 -4 H N 4.620 123.335 119.070 -0.592 0.000 3.096 -4 H HA 0.232 4.788 4.556 -0.000 0.000 0.335 -4 H C -1.197 173.849 175.328 -0.470 0.000 0.990 -4 H CA -0.785 54.988 56.048 -0.457 0.000 1.393 -4 H CB 0.241 29.819 29.762 -0.306 0.000 1.742 -4 H HN 0.711 nan 8.280 nan 0.000 0.501 -3 H N 4.067 122.768 119.070 -0.614 0.000 2.761 -3 H HA 0.096 4.652 4.556 -0.000 0.000 0.284 -3 H C -0.222 174.671 175.328 -0.726 0.000 1.105 -3 H CA -0.311 55.442 56.048 -0.492 0.000 1.352 -3 H CB 0.083 29.721 29.762 -0.206 0.000 1.423 -3 H HN 0.668 nan 8.280 nan 0.000 0.464 -2 H N 3.030 121.714 119.070 -0.644 0.000 2.582 -2 H HA 0.200 4.756 4.556 -0.000 0.000 0.345 -2 H C -0.682 174.327 175.328 -0.533 0.000 1.104 -2 H CA -0.029 55.748 56.048 -0.453 0.000 1.390 -2 H CB 0.378 30.064 29.762 -0.126 0.000 1.461 -2 H HN 0.633 nan 8.280 nan 0.000 0.551 -1 H N 2.738 121.353 119.070 -0.758 0.000 2.877 -1 H HA 0.373 4.929 4.556 -0.000 0.000 0.347 -1 H C 0.482 175.459 175.328 -0.585 0.000 1.042 -1 H CA -0.087 55.669 56.048 -0.487 0.000 1.276 -1 H CB 2.111 31.747 29.762 -0.211 0.000 1.681 -1 H HN 0.804 nan 8.280 nan 0.000 0.521 0 A N 2.961 125.646 122.820 -0.224 0.000 1.948 0 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 0 A C 1.577 179.168 177.584 0.012 0.000 1.177 0 A CA 1.532 53.548 52.037 -0.035 0.000 0.636 0 A CB -0.180 18.853 19.000 0.055 0.000 0.815 0 A HN 0.601 nan 8.150 nan 0.000 0.449 1 M N 0.693 120.304 119.600 0.018 0.000 2.561 1 M HA 0.074 4.554 4.480 -0.000 0.000 0.238 1 M C 0.594 176.915 176.300 0.035 0.000 1.131 1 M CA -0.066 55.251 55.300 0.029 0.000 1.046 1 M CB -1.217 31.393 32.600 0.016 0.000 1.532 1 M HN 0.680 nan 8.290 nan 0.000 0.497 2 E N 1.607 121.835 120.200 0.047 0.000 2.442 2 E HA 0.069 4.419 4.350 -0.000 0.000 0.262 2 E C -0.914 175.753 176.600 0.111 0.000 1.004 2 E CA 0.403 56.855 56.400 0.087 0.000 0.928 2 E CB 0.581 30.371 29.700 0.151 0.000 0.937 2 E HN 0.325 nan 8.360 nan 0.000 0.446 3 E N 2.215 122.481 120.200 0.110 0.000 2.191 3 E HA 0.438 4.788 4.350 -0.000 0.000 0.263 3 E C -1.225 175.466 176.600 0.151 0.000 0.881 3 E CA -0.757 55.709 56.400 0.110 0.000 0.757 3 E CB 2.310 32.052 29.700 0.069 0.000 1.147 3 E HN 0.310 nan 8.360 nan 0.000 0.414 4 V N 1.959 121.980 119.914 0.179 0.000 3.130 4 V HA 0.493 4.613 4.120 -0.000 0.000 0.310 4 V C -0.810 175.396 176.094 0.186 0.000 1.158 4 V CA -0.522 61.929 62.300 0.251 0.000 1.029 4 V CB 2.849 34.917 31.823 0.409 0.000 1.057 4 V HN 0.672 nan 8.190 nan 0.000 0.436 5 T N 4.444 119.132 114.554 0.222 0.000 2.809 5 T HA 0.580 4.930 4.350 -0.000 0.000 0.284 5 T C -0.820 173.991 174.700 0.185 0.000 0.992 5 T CA -0.233 61.955 62.100 0.146 0.000 0.957 5 T CB 0.869 69.792 68.868 0.091 0.000 0.942 5 T HN 0.289 nan 8.240 nan 0.000 0.439 6 I N 3.531 124.156 120.570 0.093 0.000 2.354 6 I HA 0.396 4.566 4.170 -0.000 0.000 0.292 6 I C 0.014 176.181 176.117 0.082 0.000 0.989 6 I CA -1.043 60.277 61.300 0.033 0.000 1.188 6 I CB 1.335 39.250 38.000 -0.141 0.000 1.342 6 I HN 0.463 nan 8.210 nan 0.000 0.457 7 K N 5.068 125.509 120.400 0.069 0.000 2.234 7 K HA 0.639 4.958 4.320 -0.000 0.000 0.277 7 K C -0.217 176.408 176.600 0.042 0.000 1.038 7 K CA -0.236 56.085 56.287 0.056 0.000 0.888 7 K CB 1.665 34.195 32.500 0.050 0.000 1.091 7 K HN 0.684 nan 8.250 nan 0.000 0.467 8 A N 3.858 126.726 122.820 0.080 0.000 2.256 8 A HA 0.372 4.692 4.320 -0.000 0.000 0.317 8 A C -0.845 176.773 177.584 0.056 0.000 1.318 8 A CA -0.891 51.177 52.037 0.052 0.000 0.894 8 A CB 0.186 19.266 19.000 0.133 0.000 1.165 8 A HN 0.664 nan 8.150 nan 0.000 0.525 9 N N 2.942 121.652 118.700 0.017 0.000 2.439 9 N HA 0.385 5.125 4.740 -0.000 0.000 0.249 9 N C -0.834 174.671 175.510 -0.008 0.000 1.003 9 N CA 0.017 53.078 53.050 0.018 0.000 0.942 9 N CB 1.316 39.811 38.487 0.013 0.000 1.115 9 N HN 0.589 nan 8.380 nan 0.000 0.505 10 L N 2.801 124.020 121.223 -0.005 0.000 2.309 10 L HA 0.607 4.947 4.340 -0.000 0.000 0.282 10 L C 0.203 176.949 176.870 -0.208 0.000 1.036 10 L CA -0.632 54.142 54.840 -0.109 0.000 0.806 10 L CB 1.264 43.241 42.059 -0.137 0.000 1.220 10 L HN 0.252 nan 8.230 nan 0.000 0.429 11 I N 2.360 122.783 120.570 -0.245 0.000 2.447 11 I HA 0.379 4.549 4.170 -0.000 0.000 0.287 11 I C -0.664 175.336 176.117 -0.195 0.000 1.023 11 I CA -0.323 60.888 61.300 -0.148 0.000 1.083 11 I CB 1.800 39.785 38.000 -0.025 0.000 1.245 11 I HN 0.357 nan 8.210 nan 0.000 0.434 12 F N 2.891 122.939 119.950 0.163 0.000 2.411 12 F HA 0.468 4.995 4.527 -0.000 0.000 0.324 12 F C 1.559 177.430 175.800 0.118 0.000 1.086 12 F CA -0.290 57.799 58.000 0.149 0.000 1.028 12 F CB 1.019 40.029 39.000 0.017 0.000 1.284 12 F HN 0.520 nan 8.300 nan 0.000 0.501 13 A N 0.983 123.993 122.820 0.317 0.000 1.917 13 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 13 A C 1.571 179.240 177.584 0.141 0.000 1.182 13 A CA 2.191 54.341 52.037 0.189 0.000 0.633 13 A CB -1.456 17.641 19.000 0.161 0.000 0.819 13 A HN 0.892 nan 8.150 nan 0.000 0.448 14 N N -1.665 117.120 118.700 0.143 0.000 2.370 14 N HA 0.345 5.085 4.740 -0.000 0.000 0.198 14 N C 0.602 176.174 175.510 0.103 0.000 1.156 14 N CA 0.831 53.938 53.050 0.096 0.000 0.839 14 N CB 0.056 38.581 38.487 0.063 0.000 0.989 14 N HN 0.817 nan 8.380 nan 0.000 0.468 15 A N -0.179 122.722 122.820 0.135 0.000 3.383 15 A HA -0.256 4.063 4.320 -0.000 0.000 0.264 15 A C 0.871 178.540 177.584 0.142 0.000 1.154 15 A CA 0.889 52.998 52.037 0.120 0.000 1.179 15 A CB -2.597 16.450 19.000 0.079 0.000 1.133 15 A HN 0.765 nan 8.150 nan 0.000 0.933 16 S N -0.142 115.672 115.700 0.190 0.000 2.589 16 S HA 0.643 5.113 4.470 -0.000 0.000 0.265 16 S C 0.315 175.102 174.600 0.312 0.000 1.342 16 S CA 0.726 59.044 58.200 0.197 0.000 1.005 16 S CB 1.259 64.540 63.200 0.135 0.000 0.909 16 S HN 2.128 nan 8.310 nan 0.000 0.555 17 T N -2.055 112.651 114.554 0.255 0.000 2.812 17 T HA 0.754 5.104 4.350 -0.000 0.000 0.294 17 T C -1.328 173.512 174.700 0.233 0.000 1.159 17 T CA -0.877 61.362 62.100 0.233 0.000 1.008 17 T CB 1.582 70.520 68.868 0.117 0.000 1.289 17 T HN 1.187 nan 8.240 nan 0.000 0.514 18 Q N -0.700 119.213 119.800 0.189 0.000 2.736 18 Q HA 0.559 4.898 4.340 -0.000 0.000 0.273 18 Q C -1.944 174.130 176.000 0.123 0.000 0.948 18 Q CA -1.027 54.875 55.803 0.164 0.000 0.854 18 Q CB 1.119 29.998 28.738 0.235 0.000 1.569 18 Q HN 0.644 nan 8.270 nan 0.000 0.405 19 T N 0.956 115.561 114.554 0.084 0.000 2.841 19 T HA 0.855 5.205 4.350 -0.000 0.000 0.283 19 T C -1.180 173.533 174.700 0.022 0.000 1.000 19 T CA -0.181 61.953 62.100 0.056 0.000 0.977 19 T CB 1.540 70.423 68.868 0.025 0.000 0.979 19 T HN 0.730 nan 8.240 nan 0.000 0.446 20 A N 3.013 125.844 122.820 0.018 0.000 2.371 20 A HA 0.744 5.064 4.320 -0.000 0.000 0.311 20 A C -0.580 176.834 177.584 -0.282 0.000 1.068 20 A CA -0.805 51.130 52.037 -0.170 0.000 0.744 20 A CB 1.105 20.030 19.000 -0.125 0.000 1.239 20 A HN 0.793 nan 8.150 nan 0.000 0.435 21 E N 0.745 120.637 120.200 -0.513 0.000 2.195 21 E HA 0.607 4.957 4.350 -0.000 0.000 0.271 21 E C -1.708 174.421 176.600 -0.784 0.000 0.923 21 E CA -0.206 55.948 56.400 -0.410 0.000 0.790 21 E CB 1.852 31.422 29.700 -0.217 0.000 1.155 21 E HN 0.519 nan 8.360 nan 0.000 0.402 22 F N 1.524 121.413 119.950 -0.103 0.000 2.529 22 F HA 0.430 4.956 4.527 -0.000 0.000 0.320 22 F C 0.091 175.848 175.800 -0.073 0.000 1.118 22 F CA -0.905 57.031 58.000 -0.107 0.000 0.915 22 F CB 1.624 40.539 39.000 -0.142 0.000 1.161 22 F HN 0.058 nan 8.300 nan 0.000 0.445 23 K N 1.777 122.222 120.400 0.075 0.000 2.318 23 K HA 0.901 5.221 4.320 -0.000 0.000 0.249 23 K C -0.086 176.554 176.600 0.066 0.000 0.942 23 K CA -0.995 55.327 56.287 0.058 0.000 0.808 23 K CB 2.554 35.067 32.500 0.021 0.000 1.189 23 K HN 0.871 nan 8.250 nan 0.000 0.428 24 G N 0.316 109.161 108.800 0.074 0.000 2.334 24 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.249 24 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.249 24 G C -0.710 174.257 174.900 0.111 0.000 1.327 24 G CA -0.523 44.625 45.100 0.080 0.000 0.979 24 G HN 0.632 nan 8.290 nan 0.000 0.471 25 T N -1.275 113.358 114.554 0.130 0.000 2.802 25 T HA 0.408 4.758 4.350 -0.000 0.000 0.305 25 T C 1.279 176.093 174.700 0.190 0.000 1.053 25 T CA 0.774 62.999 62.100 0.209 0.000 1.058 25 T CB 0.980 70.018 68.868 0.283 0.000 0.988 25 T HN 1.143 nan 8.240 nan 0.000 0.539 26 F N 1.464 121.473 119.950 0.097 0.000 2.126 26 F HA -0.038 4.489 4.527 -0.000 0.000 0.299 26 F C 2.182 177.931 175.800 -0.086 0.000 1.096 26 F CA 1.727 59.690 58.000 -0.061 0.000 1.255 26 F CB -0.318 38.538 39.000 -0.239 0.000 0.997 26 F HN 0.679 nan 8.300 nan 0.000 0.479 27 E N 0.394 120.677 120.200 0.139 0.000 2.047 27 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 27 E C 2.036 178.604 176.600 -0.054 0.000 0.987 27 E CA 1.320 57.736 56.400 0.026 0.000 0.799 27 E CB -0.265 29.472 29.700 0.061 0.000 0.752 27 E HN 0.140 nan 8.360 nan 0.000 0.449 28 K N 0.384 120.785 120.400 0.001 0.000 2.057 28 K HA 0.051 4.371 4.320 -0.000 0.000 0.206 28 K C 1.913 178.471 176.600 -0.071 0.000 1.050 28 K CA 1.279 57.559 56.287 -0.013 0.000 0.935 28 K CB -0.625 31.898 32.500 0.038 0.000 0.715 28 K HN 0.152 nan 8.250 nan 0.000 0.439 29 A N -0.030 122.736 122.820 -0.090 0.000 1.902 29 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 29 A C 2.244 179.656 177.584 -0.287 0.000 1.181 29 A CA 2.273 54.245 52.037 -0.107 0.000 0.623 29 A CB -1.076 17.883 19.000 -0.069 0.000 0.818 29 A HN 0.331 nan 8.150 nan 0.000 0.443 30 T N -0.073 114.236 114.554 -0.408 0.000 2.708 30 T HA -0.111 4.238 4.350 -0.000 0.000 0.266 30 T C 2.281 176.779 174.700 -0.337 0.000 1.037 30 T CA 1.737 63.537 62.100 -0.499 0.000 1.146 30 T CB -0.302 68.239 68.868 -0.546 0.000 0.865 30 T HN 0.485 nan 8.240 nan 0.000 0.435 31 S N 1.059 116.657 115.700 -0.171 0.000 2.368 31 S HA -0.113 4.357 4.470 -0.000 0.000 0.225 31 S C 2.083 176.591 174.600 -0.153 0.000 1.030 31 S CA 1.082 59.246 58.200 -0.061 0.000 0.999 31 S CB -0.267 62.915 63.200 -0.030 0.000 0.844 31 S HN 0.590 nan 8.310 nan 0.000 0.459 32 E N 1.116 121.162 120.200 -0.257 0.000 2.106 32 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 32 E C 2.354 178.436 176.600 -0.864 0.000 0.984 32 E CA 0.892 57.076 56.400 -0.360 0.000 0.806 32 E CB -0.234 29.354 29.700 -0.187 0.000 0.750 32 E HN 0.508 nan 8.360 nan 0.000 0.458 33 A N 0.791 122.886 122.820 -1.210 0.000 1.877 33 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 33 A C 1.821 178.945 177.584 -0.768 0.000 1.186 33 A CA 1.330 52.491 52.037 -1.461 0.000 0.620 33 A CB -0.778 17.601 19.000 -1.035 0.000 0.822 33 A HN 0.243 nan 8.150 nan 0.000 0.443 34 Y N -0.125 119.897 120.300 -0.464 0.000 2.293 34 Y HA -0.004 4.546 4.550 -0.000 0.000 0.291 34 Y C 2.862 178.628 175.900 -0.223 0.000 1.137 34 Y CA 0.369 58.242 58.100 -0.378 0.000 1.202 34 Y CB -0.732 37.627 38.460 -0.167 0.000 0.990 34 Y HN 0.330 nan 8.280 nan 0.000 0.537 35 A N -0.879 121.924 122.820 -0.028 0.000 1.930 35 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 35 A C 2.050 179.675 177.584 0.069 0.000 1.175 35 A CA 1.512 53.570 52.037 0.035 0.000 0.627 35 A CB -1.190 17.819 19.000 0.014 0.000 0.815 35 A HN 0.526 nan 8.150 nan 0.000 0.443 36 Y N 0.736 120.949 120.300 -0.144 0.000 2.200 36 Y HA -0.027 4.523 4.550 -0.000 0.000 0.290 36 Y C 2.620 178.522 175.900 0.004 0.000 1.137 36 Y CA 0.874 58.960 58.100 -0.023 0.000 1.163 36 Y CB -0.766 37.731 38.460 0.062 0.000 0.988 36 Y HN 0.298 nan 8.280 nan 0.000 0.518 37 A N 0.143 122.843 122.820 -0.200 0.000 1.908 37 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 37 A C 1.978 179.543 177.584 -0.031 0.000 1.181 37 A CA 2.101 53.936 52.037 -0.337 0.000 0.627 37 A CB -0.870 17.442 19.000 -1.147 0.000 0.818 37 A HN 0.513 nan 8.150 nan 0.000 0.445 38 D N -0.583 119.889 120.400 0.120 0.000 2.178 38 D HA -0.113 4.527 4.640 -0.000 0.000 0.201 38 D C 2.303 178.716 176.300 0.187 0.000 0.980 38 D CA 1.968 56.159 54.000 0.318 0.000 0.842 38 D CB -0.515 40.450 40.800 0.274 0.000 0.948 38 D HN 0.648 nan 8.370 nan 0.000 0.472 39 T N -1.442 113.164 114.554 0.088 0.000 2.995 39 T HA -0.034 4.316 4.350 -0.000 0.000 0.269 39 T C 2.048 176.749 174.700 0.003 0.000 1.091 39 T CA 0.495 62.627 62.100 0.055 0.000 1.128 39 T CB -0.324 68.588 68.868 0.073 0.000 0.891 39 T HN 0.134 nan 8.240 nan 0.000 0.492 40 L N -0.099 121.092 121.223 -0.053 0.000 2.558 40 L HA 0.256 4.596 4.340 -0.000 0.000 0.225 40 L C 2.875 179.768 176.870 0.039 0.000 1.128 40 L CA 0.205 54.971 54.840 -0.123 0.000 0.868 40 L CB -0.386 41.439 42.059 -0.389 0.000 1.006 40 L HN 0.168 nan 8.230 nan 0.000 0.454 41 K N 1.679 122.223 120.400 0.239 0.000 2.057 41 K HA -0.232 4.088 4.320 -0.000 0.000 0.207 41 K C 2.016 178.716 176.600 0.166 0.000 1.049 41 K CA 1.488 57.966 56.287 0.318 0.000 0.931 41 K CB 0.046 32.750 32.500 0.340 0.000 0.714 41 K HN 0.217 nan 8.250 nan 0.000 0.440 42 K N 0.382 120.841 120.400 0.099 0.000 2.063 42 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 42 K C 1.220 177.842 176.600 0.037 0.000 1.048 42 K CA 2.080 58.402 56.287 0.058 0.000 0.928 42 K CB 0.014 32.537 32.500 0.038 0.000 0.713 42 K HN 0.116 nan 8.250 nan 0.000 0.442 43 D N -0.434 119.971 120.400 0.008 0.000 2.327 43 D HA -0.016 4.623 4.640 -0.000 0.000 0.205 43 D C 0.578 176.865 176.300 -0.021 0.000 0.989 43 D CA 0.794 54.778 54.000 -0.027 0.000 0.873 43 D CB 0.130 40.882 40.800 -0.080 0.000 0.955 43 D HN 0.342 nan 8.370 nan 0.000 0.515 44 N N -0.321 118.390 118.700 0.018 0.000 2.171 44 N HA 0.350 5.090 4.740 -0.000 0.000 0.212 44 N C 0.601 176.266 175.510 0.259 0.000 1.184 44 N CA 0.329 53.434 53.050 0.090 0.000 0.888 44 N CB 1.871 40.341 38.487 -0.028 0.000 1.038 44 N HN 0.080 nan 8.380 nan 0.000 0.517 45 G N 0.813 109.753 108.800 0.234 0.000 2.757 45 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.638 45 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.638 45 G C -0.895 174.190 174.900 0.309 0.000 1.344 45 G CA -0.859 44.378 45.100 0.229 0.000 0.855 45 G HN 0.195 nan 8.290 nan 0.000 0.537 46 E N 0.154 120.447 120.200 0.155 0.000 2.418 46 E HA 0.295 4.645 4.350 -0.000 0.000 0.261 46 E C 0.625 177.251 176.600 0.044 0.000 1.070 46 E CA 0.719 57.141 56.400 0.037 0.000 0.931 46 E CB 0.498 30.148 29.700 -0.084 0.000 0.954 46 E HN 0.565 nan 8.360 nan 0.000 0.439 47 W N 0.726 121.910 121.300 -0.193 0.000 2.719 47 W HA 0.565 5.225 4.660 -0.000 0.000 0.352 47 W C -1.092 175.252 176.519 -0.292 0.000 1.085 47 W CA -0.911 56.155 57.345 -0.466 0.000 1.187 47 W CB 0.735 29.640 29.460 -0.925 0.000 1.417 47 W HN 0.173 nan 8.180 nan 0.000 0.557 48 T N 1.781 116.375 114.554 0.066 0.000 2.876 48 T HA 0.442 4.792 4.350 -0.000 0.000 0.289 48 T C -0.840 173.968 174.700 0.180 0.000 1.014 48 T CA -0.495 61.637 62.100 0.053 0.000 0.986 48 T CB 2.428 71.282 68.868 -0.023 0.000 1.021 48 T HN 0.433 nan 8.240 nan 0.000 0.458 49 V N 2.354 122.398 119.914 0.217 0.000 2.769 49 V HA 0.621 4.741 4.120 -0.000 0.000 0.312 49 V C -1.558 174.600 176.094 0.107 0.000 1.061 49 V CA -0.689 61.729 62.300 0.197 0.000 0.931 49 V CB 2.063 34.112 31.823 0.378 0.000 1.010 49 V HN 0.894 nan 8.190 nan 0.000 0.433 50 D N 4.629 125.072 120.400 0.071 0.000 2.505 50 D HA 0.361 5.001 4.640 -0.000 0.000 0.250 50 D C -0.607 175.725 176.300 0.053 0.000 1.164 50 D CA -0.058 53.974 54.000 0.053 0.000 0.870 50 D CB 2.180 43.001 40.800 0.036 0.000 1.160 50 D HN 0.382 nan 8.370 nan 0.000 0.549 51 V N 1.423 121.373 119.914 0.060 0.000 2.649 51 V HA 0.693 4.813 4.120 -0.000 0.000 0.292 51 V C 0.608 176.744 176.094 0.070 0.000 1.055 51 V CA -0.125 62.208 62.300 0.055 0.000 1.023 51 V CB 1.233 33.082 31.823 0.044 0.000 0.992 51 V HN 0.727 nan 8.190 nan 0.000 0.480 52 A N 2.468 125.336 122.820 0.079 0.000 2.552 52 A HA 0.709 5.029 4.320 -0.000 0.000 0.288 52 A C -0.397 177.273 177.584 0.143 0.000 1.193 52 A CA -0.523 51.574 52.037 0.100 0.000 0.713 52 A CB 1.010 20.055 19.000 0.076 0.000 1.305 52 A HN 0.756 nan 8.150 nan 0.000 0.424 53 D N 0.897 121.385 120.400 0.146 0.000 2.697 53 D HA -0.135 4.505 4.640 -0.000 0.000 0.235 53 D C -0.159 176.319 176.300 0.296 0.000 1.167 53 D CA 1.465 55.576 54.000 0.184 0.000 0.656 53 D CB -0.759 40.148 40.800 0.178 0.000 1.025 53 D HN 0.756 nan 8.370 nan 0.000 0.419 54 K N -2.439 118.122 120.400 0.268 0.000 3.020 54 K HA -0.231 4.089 4.320 -0.000 0.000 0.266 54 K C 1.189 178.005 176.600 0.360 0.000 1.067 54 K CA 1.465 57.957 56.287 0.341 0.000 0.780 54 K CB -2.374 30.319 32.500 0.323 0.000 1.220 54 K HN 1.065 nan 8.250 nan 0.000 0.483 55 G N -1.112 107.846 108.800 0.263 0.000 2.195 55 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.224 55 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.224 55 G C 0.609 175.534 174.900 0.041 0.000 0.990 55 G CA 0.157 45.358 45.100 0.169 0.000 0.639 55 G HN 0.280 nan 8.290 nan 0.000 0.514 56 Y N 1.679 122.102 120.300 0.206 0.000 2.546 56 Y HA 0.369 4.919 4.550 -0.000 0.000 0.287 56 Y C 1.402 177.324 175.900 0.037 0.000 1.158 56 Y CA 1.424 59.602 58.100 0.130 0.000 1.307 56 Y CB 0.691 39.239 38.460 0.146 0.000 1.036 56 Y HN 0.175 nan 8.280 nan 0.000 0.532 57 T N 1.696 116.329 114.554 0.132 0.000 2.840 57 T HA 0.525 4.874 4.350 -0.000 0.000 0.287 57 T C -0.825 173.877 174.700 0.002 0.000 0.991 57 T CA -0.548 61.590 62.100 0.063 0.000 0.964 57 T CB 1.056 69.975 68.868 0.084 0.000 0.954 57 T HN -0.128 nan 8.240 nan 0.000 0.438 58 L N 4.061 125.252 121.223 -0.053 0.000 2.316 58 L HA 0.486 4.826 4.340 -0.000 0.000 0.280 58 L C -0.087 176.745 176.870 -0.063 0.000 1.006 58 L CA -0.942 53.843 54.840 -0.092 0.000 0.836 58 L CB 0.958 42.863 42.059 -0.257 0.000 1.221 58 L HN 0.486 nan 8.230 nan 0.000 0.418 59 N N 5.498 124.182 118.700 -0.026 0.000 2.462 59 N HA 0.450 5.190 4.740 -0.000 0.000 0.242 59 N C -0.646 174.838 175.510 -0.043 0.000 1.010 59 N CA -0.093 52.942 53.050 -0.025 0.000 0.939 59 N CB 1.729 40.217 38.487 0.000 0.000 1.127 59 N HN 0.476 nan 8.380 nan 0.000 0.509 60 I N 1.483 121.995 120.570 -0.098 0.000 2.378 60 I HA 0.264 4.434 4.170 -0.000 0.000 0.291 60 I C 0.268 176.249 176.117 -0.227 0.000 0.992 60 I CA -0.788 60.403 61.300 -0.182 0.000 1.154 60 I CB 1.511 39.298 38.000 -0.354 0.000 1.315 60 I HN 0.121 nan 8.210 nan 0.000 0.448 61 K N 6.059 126.332 120.400 -0.211 0.000 2.221 61 K HA 0.577 4.897 4.320 -0.000 0.000 0.258 61 K C -1.516 174.940 176.600 -0.240 0.000 0.944 61 K CA -0.271 55.928 56.287 -0.147 0.000 0.823 61 K CB 1.033 33.508 32.500 -0.042 0.000 1.113 61 K HN 0.254 nan 8.250 nan 0.000 0.431 62 F N 2.688 122.626 119.950 -0.021 0.000 2.420 62 F HA 0.405 4.932 4.527 -0.000 0.000 0.342 62 F C 1.082 176.936 175.800 0.089 0.000 1.113 62 F CA -0.548 57.502 58.000 0.085 0.000 1.059 62 F CB 1.967 41.044 39.000 0.127 0.000 1.128 62 F HN 0.771 nan 8.300 nan 0.000 0.475 63 A N 2.691 125.641 122.820 0.217 0.000 2.067 63 A HA 0.437 4.757 4.320 -0.000 0.000 0.217 63 A C 1.335 179.008 177.584 0.149 0.000 1.156 63 A CA 0.887 53.007 52.037 0.138 0.000 0.683 63 A CB -1.101 17.944 19.000 0.074 0.000 0.808 63 A HN 1.350 nan 8.150 nan 0.000 0.455 64 G N 0.000 108.919 108.800 0.198 0.000 5.446 64 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 64 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 64 G CA 0.000 45.190 45.100 0.149 0.000 0.502 64 G HN 0.000 nan 8.290 nan 0.000 0.925