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 3mq7_1_C DATA FIRST_RESID 51 DATA SEQUENCE EAARDGLRAV XEARNVTHLL QQELTEAQKG FQDVEAQAAT ANHTVXALXA DATA SEQUENCE SLDAEKAQGQ KKVEELEGEI TTLNHKLQDA SAEVERLRRE NQVLSVRIA 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 51 E HA 0.000 nan 4.350 nan 0.000 0.291 51 E C 0.000 176.601 176.600 0.001 0.000 1.382 51 E CA 0.000 56.401 56.400 0.001 0.000 0.976 51 E CB 0.000 29.701 29.700 0.001 0.000 0.812 52 A N 1.427 124.248 122.820 0.001 0.000 1.970 52 A HA 0.447 4.768 4.320 0.001 0.000 0.216 52 A C 2.223 179.807 177.584 0.001 0.000 1.170 52 A CA 1.956 53.993 52.037 0.001 0.000 0.645 52 A CB -0.729 18.271 19.000 0.001 0.000 0.816 52 A HN 0.527 nan 8.150 nan 0.000 0.447 53 A N -0.446 122.374 122.820 0.001 0.000 2.066 53 A HA -0.049 4.272 4.320 0.001 0.000 0.218 53 A C 2.202 179.787 177.584 0.002 0.000 1.157 53 A CA 1.178 53.216 52.037 0.001 0.000 0.670 53 A CB -0.333 18.668 19.000 0.001 0.000 0.804 53 A HN 0.506 nan 8.150 nan 0.000 0.453 54 R N -0.444 120.057 120.500 0.002 0.000 2.066 54 R HA -0.058 4.283 4.340 0.001 0.000 0.224 54 R C 1.437 177.738 176.300 0.002 0.000 1.122 54 R CA 1.209 57.310 56.100 0.002 0.000 0.974 54 R CB -0.273 30.028 30.300 0.002 0.000 0.871 54 R HN 0.420 nan 8.270 nan 0.000 0.435 55 D N -0.146 120.255 120.400 0.002 0.000 2.106 55 D HA -0.146 4.495 4.640 0.001 0.000 0.191 55 D C 1.792 178.093 176.300 0.002 0.000 0.997 55 D CA 1.676 55.678 54.000 0.002 0.000 0.834 55 D CB -0.671 40.130 40.800 0.001 0.000 0.956 55 D HN 0.357 nan 8.370 nan 0.000 0.448 56 G N 0.713 109.514 108.800 0.001 0.000 2.433 56 G HA2 -0.228 3.733 3.960 0.001 0.000 0.216 56 G HA3 -0.228 3.733 3.960 0.001 0.000 0.216 56 G C 1.564 176.465 174.900 0.001 0.000 1.186 56 G CA 0.728 45.828 45.100 0.001 0.000 0.779 56 G HN 0.240 nan 8.290 nan 0.000 0.543 57 L N 0.764 121.988 121.223 0.002 0.000 2.043 57 L HA -0.033 4.307 4.340 0.001 0.000 0.212 57 L C 2.726 179.598 176.870 0.004 0.000 1.075 57 L CA 2.230 57.072 54.840 0.003 0.000 0.752 57 L CB -0.634 41.427 42.059 0.003 0.000 0.891 57 L HN 0.253 nan 8.230 nan 0.000 0.432 58 R N -1.027 119.476 120.500 0.004 0.000 2.081 58 R HA -0.140 4.200 4.340 0.001 0.000 0.235 58 R C 2.133 178.436 176.300 0.005 0.000 1.131 58 R CA 1.342 57.445 56.100 0.005 0.000 0.960 58 R CB -0.296 30.007 30.300 0.005 0.000 0.856 58 R HN 0.518 nan 8.270 nan 0.000 0.436 59 A N 0.520 123.342 122.820 0.003 0.000 1.897 59 A HA 0.027 4.348 4.320 0.001 0.000 0.215 59 A C 1.271 178.855 177.584 0.000 0.000 1.181 59 A CA 0.630 52.668 52.037 0.002 0.000 0.620 59 A CB -0.388 18.612 19.000 0.000 0.000 0.821 59 A HN 0.147 nan 8.150 nan 0.000 0.443 63 A N 1.580 124.398 122.820 -0.003 0.000 1.948 63 A HA -0.211 4.110 4.320 0.001 0.000 0.220 63 A C 1.977 179.540 177.584 -0.034 0.000 1.177 63 A CA 2.040 54.068 52.037 -0.015 0.000 0.636 63 A CB -0.455 18.535 19.000 -0.017 0.000 0.815 63 A HN 0.114 nan 8.150 nan 0.000 0.449 64 R N -0.474 120.005 120.500 -0.034 0.000 2.070 64 R HA -0.143 4.198 4.340 0.001 0.000 0.233 64 R C 1.997 178.254 176.300 -0.072 0.000 1.137 64 R CA 1.754 57.808 56.100 -0.077 0.000 0.945 64 R CB -0.258 30.027 30.300 -0.025 0.000 0.845 64 R HN 0.551 nan 8.270 nan 0.000 0.430 65 N N -0.160 118.569 118.700 0.048 0.000 2.120 65 N HA -0.139 4.602 4.740 0.001 0.000 0.188 65 N C 1.766 177.327 175.510 0.084 0.000 1.024 65 N CA 1.317 54.450 53.050 0.139 0.000 0.852 65 N CB -0.375 38.173 38.487 0.101 0.000 1.003 65 N HN 0.040 nan 8.380 nan 0.000 0.424 66 V N 1.498 121.429 119.914 0.029 0.000 2.332 66 V HA -0.248 3.873 4.120 0.001 0.000 0.248 66 V C 2.565 178.657 176.094 -0.005 0.000 1.055 66 V CA 2.198 64.507 62.300 0.016 0.000 1.038 66 V CB -1.343 30.482 31.823 0.004 0.000 0.651 66 V HN 0.546 nan 8.190 nan 0.000 0.450 67 T N -1.971 112.547 114.554 -0.059 0.000 2.759 67 T HA -0.323 4.028 4.350 0.001 0.000 0.269 67 T C 1.664 176.314 174.700 -0.083 0.000 1.042 67 T CA 2.177 64.218 62.100 -0.098 0.000 1.140 67 T CB -0.721 68.048 68.868 -0.166 0.000 0.864 67 T HN 0.645 nan 8.240 nan 0.000 0.455 68 H N 0.442 119.515 119.070 0.004 0.000 2.387 68 H HA 0.117 4.674 4.556 0.001 0.000 0.299 68 H C 2.041 177.372 175.328 0.005 0.000 1.090 68 H CA 1.100 57.151 56.048 0.004 0.000 1.332 68 H CB -0.141 29.623 29.762 0.003 0.000 1.386 68 H HN 0.151 nan 8.280 nan 0.000 0.516 69 L N -0.247 121.049 121.223 0.122 0.000 2.027 69 L HA -0.141 4.200 4.340 0.001 0.000 0.206 69 L C 2.192 179.090 176.870 0.046 0.000 1.074 69 L CA 1.035 55.916 54.840 0.068 0.000 0.745 69 L CB -0.802 41.285 42.059 0.047 0.000 0.898 69 L HN 0.245 nan 8.230 nan 0.000 0.433 70 L N -0.681 120.561 121.223 0.032 0.000 1.997 70 L HA -0.297 4.044 4.340 0.001 0.000 0.216 70 L C 2.693 179.581 176.870 0.029 0.000 1.074 70 L CA 1.853 56.706 54.840 0.021 0.000 0.763 70 L CB -0.700 41.362 42.059 0.006 0.000 0.890 70 L HN 0.362 nan 8.230 nan 0.000 0.434 71 Q N -1.182 118.640 119.800 0.037 0.000 2.152 71 Q HA -0.239 4.102 4.340 0.001 0.000 0.206 71 Q C 2.186 178.213 176.000 0.045 0.000 0.985 71 Q CA 1.823 57.653 55.803 0.044 0.000 0.863 71 Q CB -0.160 28.618 28.738 0.067 0.000 0.904 71 Q HN 0.541 nan 8.270 nan 0.000 0.422 72 Q N -0.281 119.547 119.800 0.048 0.000 2.046 72 Q HA -0.149 4.192 4.340 0.001 0.000 0.200 72 Q C 1.926 177.942 176.000 0.027 0.000 0.975 72 Q CA 1.368 57.193 55.803 0.036 0.000 0.836 72 Q CB -0.107 28.651 28.738 0.033 0.000 0.896 72 Q HN 0.488 nan 8.270 nan 0.000 0.428 73 E N 0.932 121.148 120.200 0.026 0.000 2.085 73 E HA -0.134 4.217 4.350 0.001 0.000 0.194 73 E C 2.259 178.874 176.600 0.026 0.000 0.994 73 E CA 0.701 57.112 56.400 0.020 0.000 0.801 73 E CB -0.341 29.369 29.700 0.017 0.000 0.743 73 E HN 0.346 nan 8.360 nan 0.000 0.453 74 L N 0.787 122.030 121.223 0.033 0.000 2.083 74 L HA -0.156 4.184 4.340 0.001 0.000 0.209 74 L C 2.501 179.400 176.870 0.048 0.000 1.083 74 L CA 1.324 56.191 54.840 0.045 0.000 0.752 74 L CB -0.685 41.399 42.059 0.041 0.000 0.899 74 L HN 0.114 nan 8.230 nan 0.000 0.433 75 T N -0.789 113.788 114.554 0.038 0.000 2.652 75 T HA -0.220 4.131 4.350 0.001 0.000 0.267 75 T C 1.757 176.477 174.700 0.032 0.000 1.039 75 T CA 1.399 63.520 62.100 0.036 0.000 1.153 75 T CB -0.178 68.707 68.868 0.028 0.000 0.863 75 T HN 0.366 nan 8.240 nan 0.000 0.428 76 E N 0.770 120.982 120.200 0.020 0.000 2.097 76 E HA -0.161 4.190 4.350 0.001 0.000 0.196 76 E C 2.513 179.113 176.600 -0.001 0.000 1.000 76 E CA 1.124 57.527 56.400 0.005 0.000 0.804 76 E CB -0.222 29.476 29.700 -0.005 0.000 0.740 76 E HN 0.487 nan 8.360 nan 0.000 0.454 77 A N 0.956 123.786 122.820 0.016 0.000 1.972 77 A HA -0.240 4.081 4.320 0.001 0.000 0.219 77 A C 2.044 179.693 177.584 0.109 0.000 1.169 77 A CA 1.479 53.527 52.037 0.018 0.000 0.635 77 A CB -0.388 18.660 19.000 0.080 0.000 0.810 77 A HN 0.238 nan 8.150 nan 0.000 0.446 78 Q N -0.340 119.536 119.800 0.126 0.000 2.123 78 Q HA -0.145 4.196 4.340 0.001 0.000 0.199 78 Q C 2.088 178.168 176.000 0.134 0.000 0.966 78 Q CA 1.644 57.550 55.803 0.172 0.000 0.845 78 Q CB -0.117 28.684 28.738 0.104 0.000 0.907 78 Q HN 0.687 nan 8.270 nan 0.000 0.439 79 K N -0.534 119.905 120.400 0.065 0.000 2.148 79 K HA -0.082 4.239 4.320 0.001 0.000 0.204 79 K C 1.854 178.463 176.600 0.015 0.000 1.050 79 K CA 1.214 57.524 56.287 0.039 0.000 0.942 79 K CB -0.318 32.191 32.500 0.016 0.000 0.724 79 K HN 0.296 nan 8.250 nan 0.000 0.446 80 G N 0.825 109.600 108.800 -0.043 0.000 2.511 80 G HA2 -0.246 3.715 3.960 0.001 0.000 0.216 80 G HA3 -0.246 3.715 3.960 0.001 0.000 0.216 80 G C 1.147 175.976 174.900 -0.119 0.000 1.218 80 G CA 0.817 45.834 45.100 -0.139 0.000 0.788 80 G HN 0.258 nan 8.290 nan 0.000 0.560 81 F N 1.376 121.324 119.950 -0.003 0.000 2.115 81 F HA -0.170 4.357 4.527 0.001 0.000 0.300 81 F C 3.113 178.909 175.800 -0.005 0.000 1.092 81 F CA 1.830 59.827 58.000 -0.005 0.000 1.245 81 F CB -0.560 38.438 39.000 -0.004 0.000 0.995 81 F HN 0.228 nan 8.300 nan 0.000 0.481 82 Q N -0.492 119.417 119.800 0.181 0.000 2.123 82 Q HA -0.169 4.172 4.340 0.001 0.000 0.199 82 Q C 1.687 177.725 176.000 0.062 0.000 0.966 82 Q CA 1.462 57.327 55.803 0.104 0.000 0.845 82 Q CB -0.260 28.523 28.738 0.075 0.000 0.907 82 Q HN 0.365 nan 8.270 nan 0.000 0.439 83 D N 0.110 120.534 120.400 0.040 0.000 2.149 83 D HA -0.094 4.547 4.640 0.001 0.000 0.201 83 D C 1.909 178.216 176.300 0.012 0.000 0.972 83 D CA 0.602 54.611 54.000 0.016 0.000 0.835 83 D CB -0.085 40.714 40.800 -0.003 0.000 0.966 83 D HN -0.016 nan 8.370 nan 0.000 0.476 84 V N 0.873 120.797 119.914 0.015 0.000 2.407 84 V HA -0.198 3.923 4.120 0.001 0.000 0.248 84 V C 2.358 178.472 176.094 0.032 0.000 1.055 84 V CA 1.640 63.949 62.300 0.015 0.000 1.049 84 V CB -0.237 31.594 31.823 0.013 0.000 0.662 84 V HN 0.238 nan 8.190 nan 0.000 0.455 85 E N -0.118 120.116 120.200 0.057 0.000 2.107 85 E HA -0.164 4.187 4.350 0.001 0.000 0.191 85 E C 2.238 178.842 176.600 0.006 0.000 0.982 85 E CA 1.103 57.526 56.400 0.039 0.000 0.809 85 E CB -0.129 29.602 29.700 0.052 0.000 0.756 85 E HN 0.574 nan 8.360 nan 0.000 0.459 86 A N 1.020 123.845 122.820 0.009 0.000 1.877 86 A HA -0.256 4.065 4.320 0.001 0.000 0.216 86 A C 2.081 179.651 177.584 -0.024 0.000 1.186 86 A CA 1.665 53.700 52.037 -0.004 0.000 0.620 86 A CB -0.572 18.433 19.000 0.008 0.000 0.822 86 A HN 0.316 nan 8.150 nan 0.000 0.443 87 Q N -0.717 119.073 119.800 -0.016 0.000 2.061 87 Q HA -0.147 4.194 4.340 0.001 0.000 0.204 87 Q C 2.416 178.390 176.000 -0.043 0.000 0.984 87 Q CA 1.632 57.421 55.803 -0.024 0.000 0.846 87 Q CB -0.405 28.324 28.738 -0.015 0.000 0.902 87 Q HN 0.689 nan 8.270 nan 0.000 0.421 88 A N 0.818 123.615 122.820 -0.039 0.000 1.969 88 A HA -0.076 4.244 4.320 0.001 0.000 0.218 88 A C 2.252 179.771 177.584 -0.107 0.000 1.169 88 A CA 1.396 53.403 52.037 -0.051 0.000 0.635 88 A CB -0.694 18.290 19.000 -0.026 0.000 0.810 88 A HN 0.404 nan 8.150 nan 0.000 0.445 89 A N -0.745 121.993 122.820 -0.136 0.000 1.865 89 A HA -0.121 4.199 4.320 0.001 0.000 0.217 89 A C 2.310 179.624 177.584 -0.451 0.000 1.191 89 A CA 2.358 54.223 52.037 -0.287 0.000 0.623 89 A CB -1.349 17.526 19.000 -0.209 0.000 0.826 89 A HN 0.409 nan 8.150 nan 0.000 0.444 90 T N 0.243 114.655 114.554 -0.238 0.000 2.788 90 T HA 0.006 4.357 4.350 0.001 0.000 0.268 90 T C 2.158 176.800 174.700 -0.097 0.000 1.044 90 T CA 1.466 63.478 62.100 -0.146 0.000 1.139 90 T CB -0.407 68.442 68.868 -0.032 0.000 0.867 90 T HN 0.599 nan 8.240 nan 0.000 0.454 91 A N 1.929 124.698 122.820 -0.086 0.000 1.933 91 A HA -0.126 4.195 4.320 0.001 0.000 0.218 91 A C 2.135 179.692 177.584 -0.045 0.000 1.175 91 A CA 1.698 53.709 52.037 -0.043 0.000 0.628 91 A CB -0.788 18.192 19.000 -0.034 0.000 0.814 91 A HN 0.608 nan 8.150 nan 0.000 0.444 92 N N -1.284 117.352 118.700 -0.107 0.000 2.188 92 N HA -0.162 4.579 4.740 0.001 0.000 0.184 92 N C 1.643 177.174 175.510 0.034 0.000 1.018 92 N CA 1.088 54.098 53.050 -0.066 0.000 0.858 92 N CB -0.251 38.176 38.487 -0.099 0.000 0.989 92 N HN 0.532 nan 8.380 nan 0.000 0.426 93 H N 0.373 119.446 119.070 0.006 0.000 2.353 93 H HA -0.035 4.522 4.556 0.001 0.000 0.300 93 H C 2.107 177.437 175.328 0.004 0.000 1.090 93 H CA 1.295 57.346 56.048 0.005 0.000 1.327 93 H CB -0.814 28.951 29.762 0.005 0.000 1.383 93 H HN 0.212 nan 8.280 nan 0.000 0.508 94 T N 1.234 115.860 114.554 0.120 0.000 2.737 94 T HA -0.034 4.316 4.350 0.001 0.000 0.265 94 T C 1.500 176.229 174.700 0.048 0.000 1.038 94 T CA 0.606 62.747 62.100 0.068 0.000 1.144 94 T CB -0.402 68.491 68.868 0.042 0.000 0.866 94 T HN -0.029 nan 8.240 nan 0.000 0.434 101 S N 0.149 115.853 115.700 0.006 0.000 2.419 101 S HA -0.109 4.362 4.470 0.001 0.000 0.233 101 S C 1.824 176.427 174.600 0.005 0.000 1.016 101 S CA 1.696 59.899 58.200 0.005 0.000 0.974 101 S CB -0.256 62.948 63.200 0.006 0.000 0.786 101 S HN 0.643 nan 8.310 nan 0.000 0.492 102 L N 1.923 123.149 121.223 0.006 0.000 2.072 102 L HA -0.005 4.335 4.340 0.001 0.000 0.205 102 L C 1.514 178.387 176.870 0.005 0.000 1.079 102 L CA 1.863 56.706 54.840 0.005 0.000 0.752 102 L CB -0.786 41.276 42.059 0.006 0.000 0.906 102 L HN 0.044 nan 8.230 nan 0.000 0.436 103 D N -0.046 120.357 120.400 0.005 0.000 2.117 103 D HA -0.103 4.538 4.640 0.001 0.000 0.198 103 D C 2.195 178.497 176.300 0.003 0.000 0.982 103 D CA 1.441 55.443 54.000 0.004 0.000 0.828 103 D CB -0.098 40.705 40.800 0.004 0.000 0.967 103 D HN 0.474 nan 8.370 nan 0.000 0.464 104 A N 0.892 123.713 122.820 0.003 0.000 1.858 104 A HA -0.221 4.100 4.320 0.001 0.000 0.216 104 A C 2.169 179.754 177.584 0.002 0.000 1.190 104 A CA 1.928 53.967 52.037 0.002 0.000 0.617 104 A CB -0.668 18.333 19.000 0.002 0.000 0.827 104 A HN 0.130 nan 8.150 nan 0.000 0.443 105 E N 0.005 120.206 120.200 0.003 0.000 2.097 105 E HA -0.203 4.148 4.350 0.001 0.000 0.196 105 E C 1.979 178.580 176.600 0.002 0.000 1.000 105 E CA 2.001 58.403 56.400 0.003 0.000 0.804 105 E CB -0.166 29.535 29.700 0.003 0.000 0.740 105 E HN 0.637 nan 8.360 nan 0.000 0.454 106 K N -0.623 119.778 120.400 0.003 0.000 1.991 106 K HA -0.007 4.313 4.320 0.001 0.000 0.207 106 K C 2.161 178.762 176.600 0.002 0.000 1.045 106 K CA 1.119 57.408 56.287 0.003 0.000 0.937 106 K CB -0.285 32.217 32.500 0.003 0.000 0.720 106 K HN 0.171 nan 8.250 nan 0.000 0.438 107 A N 1.269 124.090 122.820 0.003 0.000 1.908 107 A HA -0.290 4.031 4.320 0.001 0.000 0.218 107 A C 2.148 179.733 177.584 0.002 0.000 1.181 107 A CA 1.833 53.871 52.037 0.002 0.000 0.627 107 A CB -0.699 18.302 19.000 0.002 0.000 0.818 107 A HN 0.423 nan 8.150 nan 0.000 0.445 108 Q N -0.732 119.069 119.800 0.002 0.000 2.077 108 Q HA -0.156 4.185 4.340 0.001 0.000 0.206 108 Q C 2.025 178.026 176.000 0.002 0.000 0.989 108 Q CA 2.068 57.872 55.803 0.002 0.000 0.853 108 Q CB -0.566 28.173 28.738 0.002 0.000 0.907 108 Q HN 0.579 nan 8.270 nan 0.000 0.418 109 G N 0.212 109.013 108.800 0.002 0.000 2.403 109 G HA2 -0.298 3.663 3.960 0.001 0.000 0.216 109 G HA3 -0.298 3.663 3.960 0.001 0.000 0.216 109 G C 1.245 176.146 174.900 0.002 0.000 1.154 109 G CA 0.692 45.793 45.100 0.002 0.000 0.784 109 G HN 0.480 nan 8.290 nan 0.000 0.538 110 Q N 0.360 120.161 119.800 0.002 0.000 2.084 110 Q HA -0.143 4.198 4.340 0.001 0.000 0.202 110 Q C 2.421 178.423 176.000 0.003 0.000 0.978 110 Q CA 1.761 57.565 55.803 0.002 0.000 0.844 110 Q CB -0.218 28.522 28.738 0.002 0.000 0.898 110 Q HN 0.525 nan 8.270 nan 0.000 0.426 111 K N 0.365 120.767 120.400 0.003 0.000 2.057 111 K HA -0.224 4.097 4.320 0.001 0.000 0.207 111 K C 2.148 178.750 176.600 0.003 0.000 1.049 111 K CA 1.640 57.929 56.287 0.003 0.000 0.931 111 K CB -0.042 32.460 32.500 0.003 0.000 0.714 111 K HN -0.036 nan 8.250 nan 0.000 0.440 112 K N 0.514 120.915 120.400 0.003 0.000 2.026 112 K HA -0.104 4.216 4.320 0.001 0.000 0.208 112 K C 1.839 178.440 176.600 0.002 0.000 1.048 112 K CA 1.450 57.738 56.287 0.002 0.000 0.929 112 K CB -0.354 32.148 32.500 0.002 0.000 0.713 112 K HN 0.018 nan 8.250 nan 0.000 0.439 113 V N 1.028 120.943 119.914 0.002 0.000 2.252 113 V HA -0.286 3.834 4.120 0.001 0.000 0.249 113 V C 2.180 178.275 176.094 0.002 0.000 1.056 113 V CA 2.290 64.591 62.300 0.002 0.000 1.022 113 V CB -0.522 31.302 31.823 0.001 0.000 0.641 113 V HN 0.409 nan 8.190 nan 0.000 0.445 114 E N -0.190 120.012 120.200 0.003 0.000 2.058 114 E HA -0.235 4.115 4.350 0.001 0.000 0.194 114 E C 2.255 178.859 176.600 0.006 0.000 0.997 114 E CA 1.661 58.064 56.400 0.005 0.000 0.801 114 E CB -0.310 29.393 29.700 0.005 0.000 0.746 114 E HN 0.654 nan 8.360 nan 0.000 0.450 115 E N -0.076 120.127 120.200 0.005 0.000 2.070 115 E HA -0.227 4.124 4.350 0.001 0.000 0.197 115 E C 2.014 178.618 176.600 0.006 0.000 1.004 115 E CA 1.286 57.690 56.400 0.006 0.000 0.805 115 E CB -0.138 29.565 29.700 0.005 0.000 0.744 115 E HN 0.246 nan 8.360 nan 0.000 0.451 116 L N 0.615 121.840 121.223 0.004 0.000 2.093 116 L HA -0.139 4.202 4.340 0.001 0.000 0.208 116 L C 2.531 179.402 176.870 0.002 0.000 1.085 116 L CA 0.804 55.646 54.840 0.003 0.000 0.755 116 L CB -0.372 41.687 42.059 0.001 0.000 0.904 116 L HN 0.118 nan 8.230 nan 0.000 0.435 117 E N 0.343 120.543 120.200 0.001 0.000 2.106 117 E HA -0.129 4.221 4.350 0.001 0.000 0.192 117 E C 2.195 178.796 176.600 0.002 0.000 0.984 117 E CA 1.257 57.657 56.400 -0.001 0.000 0.806 117 E CB -0.226 29.474 29.700 -0.001 0.000 0.750 117 E HN 0.514 nan 8.360 nan 0.000 0.458 118 G N 1.287 110.093 108.800 0.010 0.000 2.418 118 G HA2 -0.300 3.661 3.960 0.001 0.000 0.217 118 G HA3 -0.300 3.661 3.960 0.001 0.000 0.217 118 G C 1.511 176.425 174.900 0.023 0.000 1.158 118 G CA 0.786 45.898 45.100 0.020 0.000 0.771 118 G HN 0.265 nan 8.290 nan 0.000 0.545 119 E N -0.214 119.996 120.200 0.015 0.000 2.085 119 E HA -0.108 4.243 4.350 0.001 0.000 0.194 119 E C 2.461 179.066 176.600 0.009 0.000 0.994 119 E CA 0.792 57.201 56.400 0.015 0.000 0.801 119 E CB -0.167 29.538 29.700 0.009 0.000 0.743 119 E HN 0.512 nan 8.360 nan 0.000 0.453 120 I N 0.513 121.082 120.570 -0.002 0.000 2.286 120 I HA -0.265 3.906 4.170 0.001 0.000 0.248 120 I C 2.650 178.745 176.117 -0.037 0.000 1.115 120 I CA 1.609 62.900 61.300 -0.016 0.000 1.392 120 I CB -0.280 37.709 38.000 -0.019 0.000 1.065 120 I HN 0.313 nan 8.210 nan 0.000 0.418 121 T N -3.228 111.305 114.554 -0.036 0.000 2.857 121 T HA -0.124 4.227 4.350 0.001 0.000 0.266 121 T C 1.863 176.528 174.700 -0.058 0.000 1.048 121 T CA 1.577 63.617 62.100 -0.099 0.000 1.139 121 T CB -0.758 68.075 68.868 -0.059 0.000 0.874 121 T HN 0.160 nan 8.240 nan 0.000 0.455 122 T N 2.303 116.902 114.554 0.076 0.000 2.737 122 T HA -0.010 4.341 4.350 0.001 0.000 0.269 122 T C 1.666 176.422 174.700 0.092 0.000 1.040 122 T CA 1.156 63.346 62.100 0.150 0.000 1.142 122 T CB -0.437 68.483 68.868 0.088 0.000 0.861 122 T HN 0.143 nan 8.240 nan 0.000 0.456 123 L N 1.472 122.712 121.223 0.028 0.000 2.156 123 L HA 0.106 4.447 4.340 0.001 0.000 0.208 123 L C 2.232 179.096 176.870 -0.011 0.000 1.095 123 L CA 1.206 56.054 54.840 0.012 0.000 0.770 123 L CB -0.943 41.117 42.059 0.000 0.000 0.914 123 L HN 0.200 nan 8.230 nan 0.000 0.439 124 N N -0.886 117.773 118.700 -0.069 0.000 2.244 124 N HA -0.158 4.583 4.740 0.001 0.000 0.183 124 N C 1.813 177.262 175.510 -0.102 0.000 1.016 124 N CA 1.063 54.045 53.050 -0.114 0.000 0.866 124 N CB -0.109 38.266 38.487 -0.187 0.000 0.980 124 N HN 0.521 nan 8.380 nan 0.000 0.430 125 H N 0.697 119.767 119.070 0.000 0.000 2.326 125 H HA 0.080 4.637 4.556 0.001 0.000 0.301 125 H C 1.857 177.185 175.328 0.000 0.000 1.081 125 H CA 1.170 57.218 56.048 0.000 0.000 1.334 125 H CB 0.238 30.000 29.762 0.000 0.000 1.385 125 H HN 0.102 nan 8.280 nan 0.000 0.504 126 K N 0.208 120.686 120.400 0.131 0.000 2.211 126 K HA -0.141 4.180 4.320 0.001 0.000 0.204 126 K C 1.893 178.518 176.600 0.042 0.000 1.047 126 K CA 0.865 57.193 56.287 0.068 0.000 0.935 126 K CB -0.053 32.477 32.500 0.049 0.000 0.728 126 K HN 0.107 nan 8.250 nan 0.000 0.452 127 L N 1.499 122.739 121.223 0.030 0.000 2.072 127 L HA -0.151 4.190 4.340 0.001 0.000 0.205 127 L C 2.086 178.966 176.870 0.016 0.000 1.079 127 L CA 1.611 56.459 54.840 0.013 0.000 0.752 127 L CB -0.204 41.854 42.059 -0.002 0.000 0.906 127 L HN 0.126 nan 8.230 nan 0.000 0.436 128 Q N -0.718 119.097 119.800 0.025 0.000 2.084 128 Q HA -0.202 4.138 4.340 0.001 0.000 0.202 128 Q C 1.796 177.814 176.000 0.031 0.000 0.978 128 Q CA 1.704 57.524 55.803 0.028 0.000 0.844 128 Q CB -0.143 28.622 28.738 0.043 0.000 0.898 128 Q HN 0.526 nan 8.270 nan 0.000 0.426 129 D N 0.409 120.833 120.400 0.040 0.000 2.097 129 D HA -0.148 4.493 4.640 0.001 0.000 0.195 129 D C 1.807 178.119 176.300 0.020 0.000 0.989 129 D CA 1.434 55.451 54.000 0.029 0.000 0.827 129 D CB -0.230 40.589 40.800 0.030 0.000 0.966 129 D HN 0.252 nan 8.370 nan 0.000 0.456 130 A N 0.454 123.285 122.820 0.019 0.000 1.883 130 A HA -0.182 4.139 4.320 0.001 0.000 0.217 130 A C 2.417 180.007 177.584 0.010 0.000 1.186 130 A CA 2.118 54.163 52.037 0.013 0.000 0.624 130 A CB -0.797 18.210 19.000 0.012 0.000 0.822 130 A HN 0.200 nan 8.150 nan 0.000 0.444 131 S N -0.756 114.951 115.700 0.011 0.000 2.368 131 S HA -0.044 4.427 4.470 0.001 0.000 0.225 131 S C 2.223 176.828 174.600 0.008 0.000 1.030 131 S CA 1.459 59.664 58.200 0.008 0.000 0.999 131 S CB -0.441 62.763 63.200 0.007 0.000 0.844 131 S HN 0.798 nan 8.310 nan 0.000 0.459 132 A N 0.744 123.571 122.820 0.011 0.000 1.933 132 A HA -0.099 4.222 4.320 0.001 0.000 0.218 132 A C 1.970 179.558 177.584 0.008 0.000 1.175 132 A CA 1.991 54.034 52.037 0.010 0.000 0.628 132 A CB -0.776 18.231 19.000 0.013 0.000 0.814 132 A HN 0.542 nan 8.150 nan 0.000 0.444 133 E N -0.223 119.982 120.200 0.008 0.000 2.077 133 E HA -0.112 4.239 4.350 0.001 0.000 0.193 133 E C 1.882 178.485 176.600 0.005 0.000 0.989 133 E CA 1.344 57.748 56.400 0.007 0.000 0.800 133 E CB -0.398 29.306 29.700 0.007 0.000 0.746 133 E HN 0.239 nan 8.360 nan 0.000 0.452 134 V N 1.145 121.062 119.914 0.005 0.000 2.233 134 V HA -0.260 3.861 4.120 0.001 0.000 0.247 134 V C 2.241 178.337 176.094 0.004 0.000 1.050 134 V CA 2.149 64.452 62.300 0.004 0.000 1.010 134 V CB -0.531 31.294 31.823 0.004 0.000 0.637 134 V HN 0.303 nan 8.190 nan 0.000 0.444 135 E N -0.224 119.978 120.200 0.004 0.000 2.147 135 E HA -0.279 4.071 4.350 0.001 0.000 0.199 135 E C 2.288 178.890 176.600 0.003 0.000 1.005 135 E CA 1.598 58.000 56.400 0.004 0.000 0.810 135 E CB -0.403 29.299 29.700 0.004 0.000 0.736 135 E HN 0.522 nan 8.360 nan 0.000 0.460 136 R N 0.090 120.593 120.500 0.004 0.000 2.075 136 R HA -0.101 4.240 4.340 0.001 0.000 0.232 136 R C 2.198 178.500 176.300 0.003 0.000 1.126 136 R CA 0.752 56.854 56.100 0.003 0.000 0.963 136 R CB -0.088 30.214 30.300 0.004 0.000 0.858 136 R HN 0.059 nan 8.270 nan 0.000 0.435 137 L N 0.709 121.934 121.223 0.003 0.000 2.217 137 L HA -0.017 4.324 4.340 0.001 0.000 0.211 137 L C 2.321 179.193 176.870 0.002 0.000 1.107 137 L CA 1.479 56.321 54.840 0.002 0.000 0.783 137 L CB -0.511 41.550 42.059 0.003 0.000 0.919 137 L HN 0.119 nan 8.230 nan 0.000 0.442 138 R N -1.152 119.350 120.500 0.002 0.000 2.093 138 R HA -0.019 4.322 4.340 0.001 0.000 0.224 138 R C 2.360 178.661 176.300 0.002 0.000 1.101 138 R CA 0.788 56.889 56.100 0.002 0.000 0.979 138 R CB 0.008 30.309 30.300 0.002 0.000 0.877 138 R HN 0.283 nan 8.270 nan 0.000 0.441 139 R N 0.056 120.558 120.500 0.002 0.000 2.066 139 R HA -0.136 4.204 4.340 0.001 0.000 0.232 139 R C 2.180 178.481 176.300 0.002 0.000 1.131 139 R CA 1.442 57.543 56.100 0.002 0.000 0.955 139 R CB -0.208 30.093 30.300 0.002 0.000 0.851 139 R HN 0.294 nan 8.270 nan 0.000 0.432 140 E N 0.804 121.005 120.200 0.002 0.000 2.110 140 E HA -0.205 4.146 4.350 0.001 0.000 0.193 140 E C 1.836 178.437 176.600 0.001 0.000 0.988 140 E CA 1.015 57.416 56.400 0.002 0.000 0.804 140 E CB 0.023 29.724 29.700 0.002 0.000 0.745 140 E HN 0.230 nan 8.360 nan 0.000 0.458 141 N N 0.360 119.061 118.700 0.001 0.000 2.171 141 N HA -0.175 4.566 4.740 0.001 0.000 0.184 141 N C 1.859 177.370 175.510 0.001 0.000 1.021 141 N CA 0.984 54.035 53.050 0.001 0.000 0.854 141 N CB -0.051 38.437 38.487 0.001 0.000 0.994 141 N HN 0.316 nan 8.380 nan 0.000 0.426 142 Q N 0.550 120.351 119.800 0.001 0.000 2.170 142 Q HA -0.066 4.275 4.340 0.001 0.000 0.203 142 Q C 1.924 177.925 176.000 0.001 0.000 0.976 142 Q CA 0.871 56.675 55.803 0.001 0.000 0.858 142 Q CB 0.286 29.025 28.738 0.001 0.000 0.907 142 Q HN 0.129 nan 8.270 nan 0.000 0.433 143 V N 0.884 120.798 119.914 0.001 0.000 2.307 143 V HA -0.268 3.853 4.120 0.001 0.000 0.245 143 V C 2.249 178.344 176.094 0.001 0.000 1.045 143 V CA 1.438 63.738 62.300 0.001 0.000 1.024 143 V CB -0.418 31.405 31.823 0.001 0.000 0.651 143 V HN 0.427 nan 8.190 nan 0.000 0.449 144 L N -0.108 121.115 121.223 0.001 0.000 2.201 144 L HA -0.112 4.229 4.340 0.001 0.000 0.212 144 L C 2.613 179.483 176.870 0.001 0.000 1.105 144 L CA 1.583 56.423 54.840 0.001 0.000 0.775 144 L CB -0.595 41.464 42.059 0.001 0.000 0.913 144 L HN 0.418 nan 8.230 nan 0.000 0.440 145 S N -0.361 115.339 115.700 0.001 0.000 2.406 145 S HA -0.097 4.374 4.470 0.001 0.000 0.228 145 S C 1.891 176.492 174.600 0.001 0.000 1.020 145 S CA 0.785 58.986 58.200 0.001 0.000 0.965 145 S CB 0.058 63.258 63.200 0.001 0.000 0.798 145 S HN 0.195 nan 8.310 nan 0.000 0.488 146 V N 1.952 121.867 119.914 0.001 0.000 2.453 146 V HA -0.035 4.086 4.120 0.001 0.000 0.247 146 V C 2.619 178.713 176.094 0.001 0.000 1.048 146 V CA 1.552 63.853 62.300 0.001 0.000 1.049 146 V CB -0.629 31.195 31.823 0.001 0.000 0.672 146 V HN 0.421 nan 8.190 nan 0.000 0.457 147 R N -0.323 120.177 120.500 0.001 0.000 2.082 147 R HA -0.158 4.183 4.340 0.001 0.000 0.234 147 R C 2.238 178.539 176.300 0.000 0.000 1.136 147 R CA 1.944 58.044 56.100 0.001 0.000 0.935 147 R CB -0.539 29.761 30.300 0.001 0.000 0.842 147 R HN 0.352 nan 8.270 nan 0.000 0.430 148 I N 0.128 120.698 120.570 0.001 0.000 2.202 148 I HA -0.144 4.027 4.170 0.001 0.000 0.242 148 I C 0.817 176.934 176.117 0.000 0.000 1.091 148 I CA 1.254 62.554 61.300 0.000 0.000 1.368 148 I CB 0.038 38.038 38.000 0.001 0.000 1.058 148 I HN 0.219 nan 8.210 nan 0.000 0.410 149 A N 0.000 122.820 122.820 0.000 0.000 2.254 149 A HA 0.000 4.321 4.320 0.001 0.000 0.244 149 A CA 0.000 52.037 52.037 0.000 0.000 0.836 149 A CB 0.000 19.000 19.000 0.000 0.000 0.831 149 A HN 0.000 nan 8.150 nan 0.000 0.486