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 1y5h_1_B DATA FIRST_RESID 2 DATA SEQUENCE TTARDIXNAG VTcVGEHETL TAAAQYXREH DIGALPIcGD DDRLHGXLTD DATA SEQUENCE RDIVIKGLAA GLDPNTATAG ELARDSIYYV DANASIQEXL NVXEEHQVRR DATA SEQUENCE VPVISEHRLV GIVTEADIAR HL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.698 174.700 -0.003 0.000 1.109 2 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 2 T CB 0.000 68.870 68.868 0.003 0.000 0.612 3 T N -0.721 113.827 114.554 -0.009 0.000 2.910 3 T HA 0.832 5.185 4.350 0.005 0.000 0.287 3 T C 1.639 176.336 174.700 -0.005 0.000 1.050 3 T CA -0.240 61.858 62.100 -0.005 0.000 1.011 3 T CB 1.504 70.368 68.868 -0.008 0.000 1.195 3 T HN 0.659 nan 8.240 nan 0.000 0.540 4 A N 0.366 123.188 122.820 0.004 0.000 1.933 4 A HA -0.030 4.293 4.320 0.005 0.000 0.218 4 A C 2.376 179.957 177.584 -0.006 0.000 1.175 4 A CA 1.719 53.761 52.037 0.008 0.000 0.628 4 A CB -0.930 18.084 19.000 0.022 0.000 0.814 4 A HN 0.915 nan 8.150 nan 0.000 0.444 5 R N -0.341 120.151 120.500 -0.013 0.000 2.152 5 R HA -0.165 4.178 4.340 0.005 0.000 0.232 5 R C 0.911 177.187 176.300 -0.041 0.000 1.117 5 R CA 1.714 57.800 56.100 -0.024 0.000 0.981 5 R CB -0.286 30.000 30.300 -0.024 0.000 0.870 5 R HN 0.429 nan 8.270 nan 0.000 0.451 6 D N 0.555 120.926 120.400 -0.048 0.000 2.224 6 D HA -0.024 4.619 4.640 0.005 0.000 0.205 6 D C 1.178 177.394 176.300 -0.141 0.000 0.965 6 D CA 1.233 55.183 54.000 -0.082 0.000 0.852 6 D CB 0.047 40.804 40.800 -0.072 0.000 0.947 6 D HN 0.451 nan 8.370 nan 0.000 0.494 10 A N -0.120 122.684 122.820 -0.027 0.000 2.351 10 A HA 0.716 5.039 4.320 0.005 0.000 0.257 10 A C 1.355 178.914 177.584 -0.042 0.000 1.087 10 A CA 0.813 52.830 52.037 -0.034 0.000 0.798 10 A CB 0.072 19.053 19.000 -0.031 0.000 1.033 10 A HN 1.179 nan 8.150 nan 0.000 0.488 11 G N -0.078 108.693 108.800 -0.047 0.000 2.148 11 G HA2 -0.149 3.814 3.960 0.005 0.000 0.254 11 G HA3 -0.149 3.814 3.960 0.005 0.000 0.254 11 G C 0.221 175.077 174.900 -0.074 0.000 0.981 11 G CA 0.125 45.193 45.100 -0.053 0.000 0.670 11 G HN 1.280 nan 8.290 nan 0.000 0.528 12 V N 1.182 121.042 119.914 -0.089 0.000 2.715 12 V HA 0.401 4.524 4.120 0.005 0.000 0.299 12 V C 1.227 177.245 176.094 -0.127 0.000 1.054 12 V CA 0.675 62.897 62.300 -0.130 0.000 1.077 12 V CB 1.347 33.091 31.823 -0.132 0.000 0.972 12 V HN 0.339 nan 8.190 nan 0.000 0.484 13 T N 3.644 118.104 114.554 -0.156 0.000 2.817 13 T HA 0.154 4.507 4.350 0.005 0.000 0.293 13 T C -0.110 174.488 174.700 -0.170 0.000 0.964 13 T CA -0.165 61.846 62.100 -0.148 0.000 1.085 13 T CB 0.701 69.480 68.868 -0.149 0.000 0.921 13 T HN 0.824 nan 8.240 nan 0.000 0.502 14 c N 5.039 123.549 118.600 -0.149 0.000 2.499 14 c HA 0.443 5.016 4.570 0.005 0.000 0.386 14 c C 0.517 174.498 174.090 -0.181 0.000 1.293 14 c CA -0.596 55.641 56.329 -0.153 0.000 1.884 14 c CB -1.002 41.427 42.510 -0.135 0.000 2.509 14 c HN 0.700 nan 8.230 nan 0.000 0.566 15 V N 6.715 126.514 119.914 -0.193 0.000 2.614 15 V HA 0.353 4.476 4.120 0.005 0.000 0.291 15 V C 1.302 177.316 176.094 -0.133 0.000 1.049 15 V CA 0.206 62.386 62.300 -0.199 0.000 1.038 15 V CB 0.849 32.575 31.823 -0.162 0.000 0.980 15 V HN 1.114 nan 8.190 nan 0.000 0.481 16 G N 2.941 111.684 108.800 -0.095 0.000 2.441 16 G HA2 0.171 4.134 3.960 0.005 0.000 0.243 16 G HA3 0.171 4.134 3.960 0.005 0.000 0.243 16 G C 0.847 175.675 174.900 -0.119 0.000 1.281 16 G CA 0.151 45.191 45.100 -0.101 0.000 0.854 16 G HN 1.010 nan 8.290 nan 0.000 0.560 17 E N 0.880 120.931 120.200 -0.249 0.000 2.267 17 E HA -0.209 4.144 4.350 0.005 0.000 0.197 17 E C 0.797 177.240 176.600 -0.263 0.000 0.998 17 E CA 1.124 57.356 56.400 -0.280 0.000 0.830 17 E CB -0.093 29.377 29.700 -0.382 0.000 0.751 17 E HN 0.627 nan 8.360 nan 0.000 0.491 18 H N 0.589 119.665 119.070 0.010 0.000 2.539 18 H HA 0.238 4.796 4.556 0.005 0.000 0.269 18 H C 0.139 175.486 175.328 0.032 0.000 0.980 18 H CA 0.052 56.113 56.048 0.022 0.000 1.152 18 H CB 0.188 29.960 29.762 0.016 0.000 1.407 18 H HN 0.202 nan 8.280 nan 0.000 0.564 19 E N 1.900 122.169 120.200 0.115 0.000 2.383 19 E HA 0.034 4.387 4.350 0.005 0.000 0.264 19 E C 0.683 177.339 176.600 0.094 0.000 1.050 19 E CA 0.016 56.487 56.400 0.117 0.000 0.896 19 E CB 1.316 31.110 29.700 0.157 0.000 0.982 19 E HN 0.306 nan 8.360 nan 0.000 0.424 20 T N -0.666 113.933 114.554 0.075 0.000 2.788 20 T HA 0.168 4.521 4.350 0.005 0.000 0.287 20 T C 1.637 176.366 174.700 0.048 0.000 1.007 20 T CA -0.614 61.518 62.100 0.052 0.000 1.005 20 T CB 0.481 69.367 68.868 0.031 0.000 1.012 20 T HN 0.397 nan 8.240 nan 0.000 0.530 21 L N 0.380 121.626 121.223 0.038 0.000 2.141 21 L HA -0.060 4.283 4.340 0.005 0.000 0.209 21 L C 3.079 179.961 176.870 0.020 0.000 1.094 21 L CA 1.232 56.094 54.840 0.035 0.000 0.763 21 L CB -1.161 40.916 42.059 0.030 0.000 0.908 21 L HN 0.820 nan 8.230 nan 0.000 0.437 22 T N 0.113 114.669 114.554 0.003 0.000 2.777 22 T HA -0.133 4.220 4.350 0.005 0.000 0.266 22 T C 2.076 176.742 174.700 -0.057 0.000 1.040 22 T CA 1.301 63.389 62.100 -0.021 0.000 1.141 22 T CB -0.156 68.697 68.868 -0.024 0.000 0.868 22 T HN 0.443 nan 8.240 nan 0.000 0.444 23 A N 1.516 124.302 122.820 -0.057 0.000 1.902 23 A HA 0.168 4.491 4.320 0.005 0.000 0.217 23 A C 2.660 180.153 177.584 -0.152 0.000 1.181 23 A CA 1.789 53.734 52.037 -0.153 0.000 0.623 23 A CB -1.129 17.835 19.000 -0.060 0.000 0.818 23 A HN 0.498 nan 8.150 nan 0.000 0.443 24 A N -0.078 122.778 122.820 0.060 0.000 1.908 24 A HA 0.119 4.442 4.320 0.005 0.000 0.218 24 A C 2.496 180.145 177.584 0.108 0.000 1.181 24 A CA 2.176 54.325 52.037 0.187 0.000 0.627 24 A CB -1.011 18.071 19.000 0.137 0.000 0.818 24 A HN 1.086 nan 8.150 nan 0.000 0.445 25 A N -0.684 122.152 122.820 0.027 0.000 1.933 25 A HA -0.223 4.100 4.320 0.005 0.000 0.218 25 A C 2.110 179.680 177.584 -0.023 0.000 1.175 25 A CA 1.680 53.724 52.037 0.012 0.000 0.628 25 A CB -0.575 18.422 19.000 -0.005 0.000 0.814 25 A HN 0.672 nan 8.150 nan 0.000 0.444 26 Q N -1.456 118.276 119.800 -0.113 0.000 2.124 26 Q HA -0.119 4.224 4.340 0.005 0.000 0.202 26 Q C 0.215 176.127 176.000 -0.147 0.000 0.977 26 Q CA 0.861 56.556 55.803 -0.179 0.000 0.850 26 Q CB -0.292 28.265 28.738 -0.303 0.000 0.901 26 Q HN 0.728 nan 8.270 nan 0.000 0.429 30 E N 1.123 121.263 120.200 -0.101 0.000 2.070 30 E HA -0.207 4.146 4.350 0.005 0.000 0.197 30 E C 1.224 177.655 176.600 -0.282 0.000 1.004 30 E CA 1.814 58.072 56.400 -0.237 0.000 0.805 30 E CB -0.835 28.639 29.700 -0.376 0.000 0.744 30 E HN 0.564 nan 8.360 nan 0.000 0.451 31 H N -1.235 117.873 119.070 0.063 0.000 2.551 31 H HA 0.339 4.898 4.556 0.005 0.000 0.271 31 H C 0.927 176.277 175.328 0.037 0.000 0.984 31 H CA 0.750 56.827 56.048 0.047 0.000 1.164 31 H CB -0.349 29.441 29.762 0.047 0.000 1.437 31 H HN 0.668 nan 8.280 nan 0.000 0.550 32 D N 1.175 121.636 120.400 0.102 0.000 2.689 32 D HA -0.140 4.503 4.640 0.005 0.000 0.237 32 D C 0.550 176.900 176.300 0.083 0.000 1.148 32 D CA 1.051 55.095 54.000 0.073 0.000 0.656 32 D CB -2.661 38.172 40.800 0.055 0.000 1.050 32 D HN 0.661 nan 8.370 nan 0.000 0.426 33 I N -5.605 115.026 120.570 0.102 0.000 2.846 33 I HA 0.847 5.021 4.170 0.005 0.000 0.307 33 I C 1.317 177.479 176.117 0.075 0.000 1.053 33 I CA -0.654 60.697 61.300 0.086 0.000 1.050 33 I CB 2.379 40.436 38.000 0.094 0.000 1.239 33 I HN 0.066 nan 8.210 nan 0.000 0.439 34 G N 2.235 111.072 108.800 0.062 0.000 3.277 34 G HA2 0.671 4.634 3.960 0.005 0.000 0.243 34 G HA3 0.671 4.634 3.960 0.005 0.000 0.243 34 G C 0.102 175.039 174.900 0.062 0.000 1.107 34 G CA 0.315 45.449 45.100 0.058 0.000 0.771 34 G HN 0.984 nan 8.290 nan 0.000 0.544 35 A N 0.129 122.988 122.820 0.064 0.000 2.547 35 A HA 0.778 5.102 4.320 0.005 0.000 0.297 35 A C -1.508 176.106 177.584 0.049 0.000 1.056 35 A CA -0.466 51.608 52.037 0.062 0.000 0.688 35 A CB 1.301 20.344 19.000 0.073 0.000 1.282 35 A HN 0.163 nan 8.150 nan 0.000 0.400 36 L N 2.843 124.089 121.223 0.037 0.000 2.386 36 L HA 0.589 4.932 4.340 0.005 0.000 0.271 36 L C -2.413 174.443 176.870 -0.024 0.000 0.993 36 L CA -2.070 52.775 54.840 0.010 0.000 0.819 36 L CB 2.951 45.028 42.059 0.029 0.000 1.294 36 L HN 0.513 nan 8.230 nan 0.000 0.414 37 P HA 0.276 nan 4.420 nan 0.000 0.280 37 P C -1.153 176.092 177.300 -0.092 0.000 1.244 37 P CA -0.261 62.791 63.100 -0.079 0.000 0.784 37 P CB 1.448 33.098 31.700 -0.084 0.000 0.913 38 I N 3.308 123.823 120.570 -0.091 0.000 2.404 38 I HA 0.318 4.492 4.170 0.005 0.000 0.293 38 I C 0.320 176.342 176.117 -0.159 0.000 0.992 38 I CA -0.764 60.473 61.300 -0.105 0.000 1.149 38 I CB 1.167 39.129 38.000 -0.063 0.000 1.315 38 I HN 0.339 nan 8.210 nan 0.000 0.446 39 c N 3.860 122.315 118.600 -0.242 0.000 2.707 39 c HA 0.812 5.386 4.570 0.005 0.000 0.313 39 c C 0.918 174.651 174.090 -0.595 0.000 1.209 39 c CA -0.489 55.611 56.329 -0.382 0.000 1.635 39 c CB 1.666 44.028 42.510 -0.248 0.000 2.206 39 c HN 0.976 nan 8.230 nan 0.000 0.485 40 G N -0.001 108.205 108.800 -0.989 0.000 2.557 40 G HA2 0.438 4.401 3.960 0.005 0.000 0.292 40 G HA3 0.438 4.401 3.960 0.005 0.000 0.292 40 G C 0.725 175.451 174.900 -0.289 0.000 1.237 40 G CA 0.496 45.135 45.100 -0.769 0.000 0.978 40 G HN 0.935 nan 8.290 nan 0.000 0.498 41 D N -0.843 119.484 120.400 -0.121 0.000 2.309 41 D HA -0.050 4.593 4.640 0.005 0.000 0.212 41 D C 1.625 177.905 176.300 -0.034 0.000 0.968 41 D CA 1.598 55.578 54.000 -0.034 0.000 0.882 41 D CB -0.481 nan 40.800 nan 0.000 0.918 41 D HN 0.547 nan 8.370 nan 0.000 0.503 42 D N -1.718 118.660 120.400 -0.036 0.000 2.340 42 D HA 0.190 4.833 4.640 0.005 0.000 0.220 42 D C 0.153 176.426 176.300 -0.046 0.000 1.039 42 D CA 0.473 54.460 54.000 -0.022 0.000 0.866 42 D CB 0.205 41.011 40.800 0.010 0.000 0.913 42 D HN 0.355 nan 8.370 nan 0.000 0.523 43 D N -2.298 118.050 120.400 -0.087 0.000 2.946 43 D HA -0.202 4.441 4.640 0.005 0.000 0.202 43 D C 0.669 176.911 176.300 -0.096 0.000 1.068 43 D CA 1.510 55.453 54.000 -0.095 0.000 1.011 43 D CB -1.444 39.320 40.800 -0.059 0.000 1.105 43 D HN 0.583 nan 8.370 nan 0.000 0.425 44 R N 0.435 120.889 120.500 -0.078 0.000 2.441 44 R HA 0.625 4.968 4.340 0.005 0.000 0.284 44 R C 0.186 176.462 176.300 -0.040 0.000 1.070 44 R CA -0.354 55.727 56.100 -0.031 0.000 1.047 44 R CB 0.211 30.534 30.300 0.038 0.000 1.016 44 R HN 0.306 nan 8.270 nan 0.000 0.477 45 L N 1.450 122.646 121.223 -0.045 0.000 2.499 45 L HA 0.131 4.474 4.340 0.005 0.000 0.273 45 L C 0.814 177.765 176.870 0.134 0.000 1.195 45 L CA 0.887 55.701 54.840 -0.044 0.000 0.882 45 L CB 0.343 42.331 42.059 -0.118 0.000 1.133 45 L HN 0.821 nan 8.230 nan 0.000 0.483 46 H N 3.443 122.453 119.070 -0.101 0.000 2.729 46 H HA 0.429 4.988 4.556 0.005 0.000 0.263 46 H C 0.672 175.944 175.328 -0.093 0.000 0.961 46 H CA -0.133 55.864 56.048 -0.084 0.000 1.217 46 H CB 0.987 30.698 29.762 -0.085 0.000 1.447 46 H HN 0.784 nan 8.280 nan 0.000 0.496 50 T N -0.652 113.939 114.554 0.062 0.000 2.944 50 T HA 0.493 4.846 4.350 0.005 0.000 0.284 50 T C 0.682 175.415 174.700 0.055 0.000 1.010 50 T CA 0.110 62.248 62.100 0.064 0.000 1.025 50 T CB 1.353 70.263 68.868 0.069 0.000 1.079 50 T HN 0.687 nan 8.240 nan 0.000 0.516 51 D N 0.685 121.116 120.400 0.052 0.000 2.117 51 D HA -0.183 4.461 4.640 0.005 0.000 0.197 51 D C 1.916 178.239 176.300 0.038 0.000 0.987 51 D CA 1.010 55.036 54.000 0.044 0.000 0.829 51 D CB -0.377 40.447 40.800 0.041 0.000 0.961 51 D HN 0.643 nan 8.370 nan 0.000 0.460 52 R N 0.471 120.994 120.500 0.039 0.000 2.120 52 R HA -0.127 4.216 4.340 0.005 0.000 0.234 52 R C 1.327 177.648 176.300 0.035 0.000 1.123 52 R CA 1.449 57.569 56.100 0.034 0.000 0.975 52 R CB -0.063 30.257 30.300 0.033 0.000 0.866 52 R HN 0.052 nan 8.270 nan 0.000 0.446 53 D N 0.543 120.968 120.400 0.042 0.000 2.123 53 D HA -0.181 4.462 4.640 0.005 0.000 0.196 53 D C 1.866 178.188 176.300 0.036 0.000 0.992 53 D CA 1.350 55.376 54.000 0.042 0.000 0.833 53 D CB -0.134 40.695 40.800 0.049 0.000 0.954 53 D HN 0.341 nan 8.370 nan 0.000 0.455 54 I N 0.440 121.031 120.570 0.036 0.000 2.226 54 I HA -0.234 3.939 4.170 0.005 0.000 0.245 54 I C 2.400 178.533 176.117 0.026 0.000 1.100 54 I CA 0.671 61.990 61.300 0.032 0.000 1.374 54 I CB -0.140 37.879 38.000 0.032 0.000 1.057 54 I HN -0.093 nan 8.210 nan 0.000 0.413 55 V N 0.794 120.723 119.914 0.025 0.000 2.283 55 V HA -0.214 3.909 4.120 0.005 0.000 0.243 55 V C 2.268 178.374 176.094 0.020 0.000 1.039 55 V CA 1.444 63.756 62.300 0.021 0.000 1.016 55 V CB -0.309 31.526 31.823 0.020 0.000 0.650 55 V HN 0.260 nan 8.190 nan 0.000 0.449 56 I N -0.053 120.531 120.570 0.023 0.000 2.339 56 I HA -0.075 4.099 4.170 0.005 0.000 0.245 56 I C 2.211 178.341 176.117 0.023 0.000 1.096 56 I CA 1.541 62.855 61.300 0.022 0.000 1.408 56 I CB -1.048 36.965 38.000 0.023 0.000 1.092 56 I HN 0.319 nan 8.210 nan 0.000 0.423 57 K N 0.293 120.708 120.400 0.026 0.000 2.400 57 K HA 0.112 4.435 4.320 0.005 0.000 0.194 57 K C 1.797 178.412 176.600 0.025 0.000 1.033 57 K CA 0.616 56.919 56.287 0.026 0.000 1.021 57 K CB 0.302 32.821 32.500 0.031 0.000 0.808 57 K HN 0.356 nan 8.250 nan 0.000 0.505 58 G N 0.976 109.791 108.800 0.024 0.000 2.651 58 G HA2 -0.014 3.949 3.960 0.005 0.000 0.226 58 G HA3 -0.014 3.949 3.960 0.005 0.000 0.226 58 G C 1.262 176.174 174.900 0.019 0.000 1.542 58 G CA -0.296 44.818 45.100 0.023 0.000 0.868 58 G HN -0.039 nan 8.290 nan 0.000 0.588 59 L N 1.145 122.379 121.223 0.017 0.000 2.012 59 L HA -0.100 4.244 4.340 0.005 0.000 0.210 59 L C 3.287 180.165 176.870 0.013 0.000 1.073 59 L CA 1.450 56.298 54.840 0.014 0.000 0.748 59 L CB -0.523 41.544 42.059 0.013 0.000 0.891 59 L HN 0.328 nan 8.230 nan 0.000 0.431 60 A N -0.275 122.553 122.820 0.014 0.000 2.121 60 A HA 0.078 4.401 4.320 0.005 0.000 0.218 60 A C 2.134 179.726 177.584 0.013 0.000 1.154 60 A CA 1.304 53.348 52.037 0.013 0.000 0.679 60 A CB -0.437 18.571 19.000 0.014 0.000 0.795 60 A HN 0.403 nan 8.150 nan 0.000 0.458 61 A N -1.640 121.189 122.820 0.015 0.000 2.379 61 A HA 0.460 4.783 4.320 0.005 0.000 0.236 61 A C 1.543 179.135 177.584 0.013 0.000 1.272 61 A CA 0.866 52.912 52.037 0.014 0.000 0.886 61 A CB -0.897 18.113 19.000 0.017 0.000 0.962 61 A HN 1.744 nan 8.150 nan 0.000 0.504 62 G N -0.661 108.147 108.800 0.012 0.000 2.147 62 G HA2 -0.216 3.747 3.960 0.005 0.000 0.244 62 G HA3 -0.216 3.747 3.960 0.005 0.000 0.244 62 G C 0.048 174.956 174.900 0.012 0.000 1.005 62 G CA 0.467 45.574 45.100 0.011 0.000 0.713 62 G HN 0.463 nan 8.290 nan 0.000 0.515 63 L N 0.070 121.302 121.223 0.014 0.000 2.379 63 L HA 0.512 4.855 4.340 0.005 0.000 0.269 63 L C 0.179 177.057 176.870 0.014 0.000 1.084 63 L CA -0.957 53.892 54.840 0.015 0.000 0.802 63 L CB 1.029 43.100 42.059 0.019 0.000 1.175 63 L HN 0.094 nan 8.230 nan 0.000 0.448 64 D N 3.084 123.493 120.400 0.014 0.000 2.313 64 D HA 0.156 4.799 4.640 0.005 0.000 0.239 64 D C -1.596 174.713 176.300 0.014 0.000 1.142 64 D CA -2.103 51.904 54.000 0.012 0.000 0.847 64 D CB 1.733 42.539 40.800 0.011 0.000 1.082 64 D HN 0.208 nan 8.370 nan 0.000 0.480 65 P HA -0.118 nan 4.420 nan 0.000 0.221 65 P C 0.555 177.862 177.300 0.012 0.000 1.145 65 P CA 0.657 63.765 63.100 0.013 0.000 0.795 65 P CB 0.513 32.219 31.700 0.009 0.000 0.775 66 N N -0.622 118.083 118.700 0.008 0.000 2.467 66 N HA -0.025 4.719 4.740 0.005 0.000 0.184 66 N C 1.568 177.086 175.510 0.013 0.000 1.106 66 N CA 1.453 54.507 53.050 0.007 0.000 0.892 66 N CB -0.148 38.341 38.487 0.002 0.000 0.969 66 N HN 0.384 nan 8.380 nan 0.000 0.454 67 T N -3.624 110.941 114.554 0.018 0.000 3.028 67 T HA 0.384 4.738 4.350 0.005 0.000 0.250 67 T C 0.842 175.561 174.700 0.032 0.000 0.979 67 T CA -0.133 61.980 62.100 0.022 0.000 1.004 67 T CB 0.070 68.948 68.868 0.017 0.000 1.120 67 T HN 0.042 nan 8.240 nan 0.000 0.482 68 A N 2.770 125.608 122.820 0.030 0.000 2.445 68 A HA 0.552 4.875 4.320 0.005 0.000 0.242 68 A C 0.783 178.395 177.584 0.045 0.000 1.075 68 A CA 0.148 52.207 52.037 0.036 0.000 0.777 68 A CB -0.152 18.867 19.000 0.031 0.000 1.013 68 A HN 0.748 nan 8.150 nan 0.000 0.493 69 T N -1.254 113.333 114.554 0.055 0.000 2.945 69 T HA 0.608 4.961 4.350 0.005 0.000 0.286 69 T C 1.143 175.872 174.700 0.048 0.000 1.025 69 T CA -0.114 62.024 62.100 0.063 0.000 1.039 69 T CB 1.559 70.482 68.868 0.091 0.000 1.068 69 T HN 1.228 nan 8.240 nan 0.000 0.497 70 A N 1.610 124.456 122.820 0.044 0.000 1.908 70 A HA 0.138 4.461 4.320 0.005 0.000 0.218 70 A C 2.416 180.012 177.584 0.019 0.000 1.181 70 A CA 1.976 54.033 52.037 0.033 0.000 0.627 70 A CB -1.705 17.314 19.000 0.032 0.000 0.818 70 A HN 1.154 nan 8.150 nan 0.000 0.445 71 G N 0.440 109.241 108.800 0.002 0.000 2.422 71 G HA2 -0.258 3.705 3.960 0.005 0.000 0.218 71 G HA3 -0.258 3.705 3.960 0.005 0.000 0.218 71 G C 1.419 176.338 174.900 0.031 0.000 1.146 71 G CA 1.162 46.267 45.100 0.010 0.000 0.769 71 G HN 0.837 nan 8.290 nan 0.000 0.547 72 E N -0.179 120.043 120.200 0.036 0.000 2.204 72 E HA -0.007 4.346 4.350 0.005 0.000 0.194 72 E C 2.068 178.687 176.600 0.032 0.000 0.989 72 E CA 0.558 56.980 56.400 0.037 0.000 0.824 72 E CB -0.233 29.493 29.700 0.043 0.000 0.756 72 E HN 0.381 nan 8.360 nan 0.000 0.477 73 L N 0.566 121.808 121.223 0.032 0.000 2.416 73 L HA 0.201 4.544 4.340 0.005 0.000 0.216 73 L C 2.246 179.136 176.870 0.032 0.000 1.098 73 L CA 1.149 56.008 54.840 0.033 0.000 0.840 73 L CB 0.146 42.226 42.059 0.035 0.000 0.981 73 L HN 0.245 nan 8.230 nan 0.000 0.462 74 A N -0.363 122.473 122.820 0.027 0.000 2.178 74 A HA 0.093 4.416 4.320 0.005 0.000 0.211 74 A C 2.608 180.200 177.584 0.013 0.000 1.157 74 A CA 0.894 52.942 52.037 0.018 0.000 0.780 74 A CB -0.540 18.464 19.000 0.006 0.000 0.828 74 A HN 0.266 nan 8.150 nan 0.000 0.476 75 R N -0.256 120.254 120.500 0.017 0.000 2.119 75 R HA -0.202 4.141 4.340 0.005 0.000 0.246 75 R C 1.623 177.927 176.300 0.006 0.000 1.146 75 R CA 2.652 58.752 56.100 0.001 0.000 0.962 75 R CB -2.179 28.120 30.300 -0.002 0.000 0.863 75 R HN 0.829 nan 8.270 nan 0.000 0.442 76 D N -0.407 120.010 120.400 0.027 0.000 2.370 76 D HA 0.388 5.032 4.640 0.005 0.000 0.230 76 D C 0.412 176.763 176.300 0.085 0.000 1.143 76 D CA 0.450 54.479 54.000 0.049 0.000 0.834 76 D CB 0.129 nan 40.800 nan 0.000 0.944 76 D HN 0.471 nan 8.370 nan 0.000 0.504 77 S N 0.002 115.739 115.700 0.061 0.000 2.139 77 S HA 0.377 4.850 4.470 0.005 0.000 0.183 77 S C -0.748 173.769 174.600 -0.138 0.000 1.473 77 S CA -0.336 57.924 58.200 0.101 0.000 1.263 77 S CB 0.118 63.386 63.200 0.114 0.000 1.170 77 S HN 0.512 nan 8.310 nan 0.000 0.430 78 I N 3.354 123.885 120.570 -0.064 0.000 2.339 78 I HA 0.668 4.841 4.170 0.005 0.000 0.290 78 I C -1.196 174.826 176.117 -0.157 0.000 0.994 78 I CA -0.793 60.403 61.300 -0.172 0.000 1.191 78 I CB 0.245 38.241 38.000 -0.007 0.000 1.343 78 I HN 0.428 nan 8.210 nan 0.000 0.458 79 Y N 5.900 126.119 120.300 -0.134 0.000 2.620 79 Y HA 0.692 5.244 4.550 0.004 0.000 0.331 79 Y C -1.648 174.182 175.900 -0.117 0.000 1.173 79 Y CA -1.669 56.196 58.100 -0.392 0.000 1.076 79 Y CB 0.328 38.227 38.460 -0.935 0.000 1.336 79 Y HN 0.639 nan 8.280 nan 0.000 0.459 80 Y N -0.319 120.014 120.300 0.054 0.000 2.852 80 Y HA 0.765 5.318 4.550 0.005 0.000 0.350 80 Y C -1.872 174.055 175.900 0.046 0.000 1.272 80 Y CA -1.478 56.644 58.100 0.036 0.000 1.086 80 Y CB 0.446 38.891 38.460 -0.024 0.000 1.408 80 Y HN 0.992 nan 8.280 nan 0.000 0.447 81 V N -1.308 118.774 119.914 0.281 0.000 2.962 81 V HA 0.687 4.810 4.120 0.005 0.000 0.313 81 V C -0.919 175.309 176.094 0.223 0.000 1.099 81 V CA -0.692 61.716 62.300 0.180 0.000 0.971 81 V CB 1.803 33.680 31.823 0.090 0.000 1.028 81 V HN 0.979 nan 8.190 nan 0.000 0.430 82 D N 1.805 122.299 120.400 0.157 0.000 2.344 82 D HA 0.603 5.247 4.640 0.005 0.000 0.244 82 D C 1.256 177.583 176.300 0.045 0.000 1.134 82 D CA 0.454 54.508 54.000 0.090 0.000 0.930 82 D CB 1.999 42.836 40.800 0.062 0.000 1.175 82 D HN 0.927 nan 8.370 nan 0.000 0.437 83 A N 2.396 125.223 122.820 0.012 0.000 2.019 83 A HA -0.154 4.169 4.320 0.005 0.000 0.219 83 A C 1.893 179.478 177.584 0.001 0.000 1.164 83 A CA 2.068 54.105 52.037 0.000 0.000 0.644 83 A CB -1.326 17.663 19.000 -0.017 0.000 0.805 83 A HN 0.719 nan 8.150 nan 0.000 0.449 84 N N -0.257 118.445 118.700 0.003 0.000 2.314 84 N HA 0.566 5.309 4.740 0.005 0.000 0.200 84 N C 0.605 176.120 175.510 0.009 0.000 1.135 84 N CA 0.648 53.699 53.050 0.001 0.000 0.835 84 N CB -0.346 38.139 38.487 -0.003 0.000 0.989 84 N HN 0.804 nan 8.380 nan 0.000 0.478 85 A N 0.761 123.592 122.820 0.018 0.000 2.445 85 A HA 0.526 4.849 4.320 0.005 0.000 0.242 85 A C 1.125 178.718 177.584 0.015 0.000 1.075 85 A CA 0.294 52.343 52.037 0.021 0.000 0.777 85 A CB -0.059 18.962 19.000 0.034 0.000 1.013 85 A HN 0.933 nan 8.150 nan 0.000 0.493 86 S N 1.435 117.143 115.700 0.013 0.000 2.681 86 S HA 0.429 4.902 4.470 0.005 0.000 0.270 86 S C 1.103 175.712 174.600 0.014 0.000 1.209 86 S CA -0.310 57.897 58.200 0.011 0.000 0.988 86 S CB 0.379 63.584 63.200 0.009 0.000 1.006 86 S HN 0.512 nan 8.310 nan 0.000 0.558 87 I N 0.892 121.470 120.570 0.014 0.000 2.226 87 I HA -0.216 3.957 4.170 0.005 0.000 0.245 87 I C 2.704 178.829 176.117 0.013 0.000 1.100 87 I CA 1.372 62.682 61.300 0.017 0.000 1.374 87 I CB -0.528 37.483 38.000 0.019 0.000 1.057 87 I HN 0.666 nan 8.210 nan 0.000 0.413 88 Q N 1.177 120.983 119.800 0.010 0.000 2.096 88 Q HA -0.123 4.221 4.340 0.005 0.000 0.204 88 Q C 1.496 177.500 176.000 0.006 0.000 0.982 88 Q CA 1.645 57.452 55.803 0.006 0.000 0.850 88 Q CB -0.639 28.101 28.738 0.004 0.000 0.901 88 Q HN 0.664 nan 8.270 nan 0.000 0.422 92 N N 0.900 119.599 118.700 -0.002 0.000 2.120 92 N HA -0.037 4.706 4.740 0.005 0.000 0.188 92 N C 0.888 176.400 175.510 0.003 0.000 1.024 92 N CA 1.026 54.073 53.050 -0.006 0.000 0.852 92 N CB -0.058 38.426 38.487 -0.005 0.000 1.003 92 N HN 0.027 nan 8.380 nan 0.000 0.424 96 E N 0.581 120.727 120.200 -0.089 0.000 2.153 96 E HA -0.118 4.235 4.350 0.005 0.000 0.194 96 E C 1.649 178.071 176.600 -0.298 0.000 0.988 96 E CA 1.924 58.217 56.400 -0.179 0.000 0.811 96 E CB -0.184 29.396 29.700 -0.200 0.000 0.746 96 E HN 0.750 nan 8.360 nan 0.000 0.466 97 H N -1.294 117.669 119.070 -0.178 0.000 2.575 97 H HA 0.165 4.724 4.556 0.004 0.000 0.267 97 H C 0.482 175.671 175.328 -0.232 0.000 0.966 97 H CA 0.933 56.829 56.048 -0.254 0.000 1.165 97 H CB 0.410 29.852 29.762 -0.534 0.000 1.433 97 H HN 0.245 nan 8.280 nan 0.000 0.544 98 Q N 0.171 119.917 119.800 -0.089 0.000 2.464 98 Q HA -0.085 4.258 4.340 0.005 0.000 0.304 98 Q C -0.076 175.875 176.000 -0.081 0.000 1.401 98 Q CA 0.785 56.545 55.803 -0.072 0.000 0.806 98 Q CB -3.058 25.649 28.738 -0.051 0.000 1.134 98 Q HN 0.449 nan 8.270 nan 0.000 0.411 99 V N -6.252 113.592 119.914 -0.116 0.000 3.102 99 V HA 1.020 5.143 4.120 0.005 0.000 0.312 99 V C 0.517 176.582 176.094 -0.049 0.000 1.135 99 V CA 0.046 62.287 62.300 -0.099 0.000 1.022 99 V CB 1.587 33.281 31.823 -0.215 0.000 1.056 99 V HN 1.420 nan 8.190 nan 0.000 0.436 100 R N 0.551 121.048 120.500 -0.006 0.000 2.404 100 R HA 0.530 4.873 4.340 0.005 0.000 0.237 100 R C 0.943 177.263 176.300 0.033 0.000 0.907 100 R CA 0.305 56.411 56.100 0.010 0.000 1.063 100 R CB 0.049 30.356 30.300 0.013 0.000 1.134 100 R HN 0.824 nan 8.270 nan 0.000 0.529 101 R N -0.194 120.341 120.500 0.059 0.000 2.513 101 R HA 0.656 4.999 4.340 0.005 0.000 0.301 101 R C -1.588 174.803 176.300 0.152 0.000 0.968 101 R CA -0.779 55.373 56.100 0.086 0.000 0.872 101 R CB 2.555 32.904 30.300 0.082 0.000 1.177 101 R HN 0.064 nan 8.270 nan 0.000 0.444 102 V N 4.469 124.464 119.914 0.134 0.000 2.531 102 V HA 0.405 4.528 4.120 0.005 0.000 0.301 102 V C -2.149 174.021 176.094 0.126 0.000 1.034 102 V CA -2.119 60.296 62.300 0.192 0.000 0.865 102 V CB 2.239 34.155 31.823 0.155 0.000 0.995 102 V HN 0.678 nan 8.190 nan 0.000 0.424 103 P HA 0.250 nan 4.420 nan 0.000 0.275 103 P C -0.871 176.482 177.300 0.089 0.000 1.228 103 P CA -0.054 63.080 63.100 0.056 0.000 0.786 103 P CB 1.442 33.143 31.700 0.001 0.000 0.927 104 V N 4.217 124.156 119.914 0.041 0.000 2.459 104 V HA 0.346 4.469 4.120 0.005 0.000 0.295 104 V C 0.479 176.567 176.094 -0.010 0.000 1.029 104 V CA -0.610 61.715 62.300 0.042 0.000 0.874 104 V CB 1.433 33.269 31.823 0.022 0.000 0.985 104 V HN 0.392 nan 8.190 nan 0.000 0.438 105 I N 3.143 123.701 120.570 -0.019 0.000 2.603 105 I HA 0.645 4.818 4.170 0.005 0.000 0.300 105 I C 0.040 176.105 176.117 -0.087 0.000 1.017 105 I CA -0.263 60.974 61.300 -0.105 0.000 1.098 105 I CB 1.894 39.735 38.000 -0.265 0.000 1.279 105 I HN 0.659 nan 8.210 nan 0.000 0.437 106 S N 3.101 118.736 115.700 -0.109 0.000 2.649 106 S HA 0.496 4.969 4.470 0.005 0.000 0.274 106 S C 0.007 174.527 174.600 -0.132 0.000 1.176 106 S CA 0.443 58.579 58.200 -0.107 0.000 0.988 106 S CB 0.974 64.133 63.200 -0.068 0.000 1.071 106 S HN 0.958 nan 8.310 nan 0.000 0.478 107 E N 3.081 123.160 120.200 -0.202 0.000 2.476 107 E HA -0.227 4.126 4.350 0.005 0.000 0.251 107 E C 0.429 176.934 176.600 -0.159 0.000 1.130 107 E CA 1.690 57.962 56.400 -0.212 0.000 0.736 107 E CB -2.995 26.657 29.700 -0.080 0.000 1.298 107 E HN 1.365 nan 8.360 nan 0.000 0.400 108 H N -2.574 116.447 119.070 -0.081 0.000 3.080 108 H HA -0.143 4.416 4.556 0.005 0.000 0.254 108 H C 0.346 175.606 175.328 -0.114 0.000 1.179 108 H CA 1.593 57.575 56.048 -0.109 0.000 1.144 108 H CB -1.085 28.632 29.762 -0.075 0.000 1.261 108 H HN 0.774 nan 8.280 nan 0.000 0.333 109 R N 0.320 120.794 120.500 -0.043 0.000 2.750 109 R HA 0.405 4.748 4.340 0.005 0.000 0.281 109 R C 0.054 176.304 176.300 -0.084 0.000 0.972 109 R CA -1.375 54.692 56.100 -0.055 0.000 0.912 109 R CB 1.896 32.172 30.300 -0.040 0.000 1.187 109 R HN 0.040 nan 8.270 nan 0.000 0.464 110 L N 3.153 124.324 121.223 -0.087 0.000 2.418 110 L HA 0.055 4.398 4.340 0.005 0.000 0.274 110 L C 0.918 177.747 176.870 -0.069 0.000 1.135 110 L CA 0.360 55.149 54.840 -0.086 0.000 0.870 110 L CB 0.795 42.800 42.059 -0.091 0.000 1.154 110 L HN 0.598 nan 8.230 nan 0.000 0.462 111 V N 2.160 122.039 119.914 -0.059 0.000 3.645 111 V HA 0.792 4.915 4.120 0.005 0.000 0.275 111 V C 0.677 176.745 176.094 -0.043 0.000 1.356 111 V CA 0.583 62.854 62.300 -0.049 0.000 1.051 111 V CB -0.456 31.340 31.823 -0.043 0.000 0.828 111 V HN 0.956 nan 8.190 nan 0.000 0.441 112 G N -0.067 108.709 108.800 -0.040 0.000 2.320 112 G HA2 0.508 4.471 3.960 0.005 0.000 0.296 112 G HA3 0.508 4.471 3.960 0.005 0.000 0.296 112 G C -2.137 172.750 174.900 -0.022 0.000 1.306 112 G CA -0.518 44.561 45.100 -0.034 0.000 0.836 112 G HN 0.084 nan 8.290 nan 0.000 0.517 113 I N 0.506 121.068 120.570 -0.014 0.000 2.533 113 I HA 0.586 4.759 4.170 0.005 0.000 0.290 113 I C -0.543 175.586 176.117 0.020 0.000 1.056 113 I CA -0.928 60.375 61.300 0.005 0.000 1.057 113 I CB 1.348 39.345 38.000 -0.005 0.000 1.240 113 I HN 0.468 nan 8.210 nan 0.000 0.423 114 V N 6.340 126.276 119.914 0.038 0.000 2.555 114 V HA 0.752 4.875 4.120 0.005 0.000 0.302 114 V C -0.033 176.091 176.094 0.049 0.000 1.038 114 V CA -0.041 62.285 62.300 0.044 0.000 0.887 114 V CB 2.148 33.998 31.823 0.046 0.000 0.991 114 V HN 0.981 nan 8.190 nan 0.000 0.434 115 T N 1.206 115.788 114.554 0.047 0.000 2.942 115 T HA 0.435 4.788 4.350 0.005 0.000 0.289 115 T C 0.783 175.504 174.700 0.036 0.000 1.044 115 T CA 0.049 62.174 62.100 0.041 0.000 1.023 115 T CB 1.688 70.576 68.868 0.035 0.000 1.123 115 T HN 0.779 nan 8.240 nan 0.000 0.512 116 E N 0.579 120.795 120.200 0.025 0.000 2.160 116 E HA -0.141 4.212 4.350 0.005 0.000 0.195 116 E C 2.178 178.784 176.600 0.011 0.000 0.991 116 E CA 1.284 57.694 56.400 0.017 0.000 0.810 116 E CB -0.473 29.232 29.700 0.009 0.000 0.742 116 E HN 0.791 nan 8.360 nan 0.000 0.466 117 A N 1.165 123.989 122.820 0.008 0.000 1.930 117 A HA -0.198 4.125 4.320 0.005 0.000 0.217 117 A C 1.810 179.383 177.584 -0.020 0.000 1.175 117 A CA 1.645 53.677 52.037 -0.009 0.000 0.627 117 A CB -0.380 18.615 19.000 -0.008 0.000 0.815 117 A HN 0.271 nan 8.150 nan 0.000 0.443 118 D N 0.183 120.595 120.400 0.020 0.000 2.117 118 D HA -0.137 4.506 4.640 0.005 0.000 0.197 118 D C 1.920 178.277 176.300 0.095 0.000 0.987 118 D CA 1.349 55.395 54.000 0.077 0.000 0.829 118 D CB -0.294 40.586 40.800 0.133 0.000 0.961 118 D HN 0.533 nan 8.370 nan 0.000 0.460 119 I N 1.388 121.998 120.570 0.067 0.000 2.142 119 I HA -0.256 3.917 4.170 0.005 0.000 0.240 119 I C 2.637 178.771 176.117 0.028 0.000 1.078 119 I CA 1.075 62.412 61.300 0.062 0.000 1.343 119 I CB -0.307 37.717 38.000 0.040 0.000 1.046 119 I HN -0.087 nan 8.210 nan 0.000 0.405 120 A N 0.748 123.566 122.820 -0.003 0.000 1.908 120 A HA -0.264 4.059 4.320 0.005 0.000 0.218 120 A C 2.467 180.016 177.584 -0.058 0.000 1.181 120 A CA 1.916 53.940 52.037 -0.022 0.000 0.627 120 A CB -0.712 18.273 19.000 -0.024 0.000 0.818 120 A HN 0.361 nan 8.150 nan 0.000 0.445 121 R N -1.204 119.219 120.500 -0.127 0.000 2.073 121 R HA -0.147 4.196 4.340 0.005 0.000 0.234 121 R C 1.151 177.281 176.300 -0.284 0.000 1.134 121 R CA 1.610 57.559 56.100 -0.252 0.000 0.952 121 R CB -0.308 29.742 30.300 -0.417 0.000 0.850 121 R HN 0.651 nan 8.270 nan 0.000 0.433 122 H N -0.256 118.816 119.070 0.003 0.000 2.538 122 H HA 0.140 4.699 4.556 0.005 0.000 0.286 122 H C 0.492 175.822 175.328 0.002 0.000 1.035 122 H CA 0.000 56.050 56.048 0.003 0.000 1.169 122 H CB -0.058 29.706 29.762 0.003 0.000 1.417 122 H HN 0.205 nan 8.280 nan 0.000 0.567 123 L N 0.000 121.261 121.223 0.064 0.000 2.949 123 L HA 0.000 4.343 4.340 0.005 0.000 0.249 123 L CA 0.000 54.867 54.840 0.044 0.000 0.813 123 L CB 0.000 42.073 42.059 0.023 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502