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_E 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 0.000 176.600 176.600 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 29.700 29.700 0.001 0.000 0.812 52 A N 1.549 124.369 122.820 0.000 0.000 2.026 52 A HA 0.687 5.006 4.320 -0.000 0.000 0.201 52 A C 2.336 179.920 177.584 0.000 0.000 1.318 52 A CA 0.994 53.032 52.037 0.000 0.000 0.857 52 A CB -0.008 18.992 19.000 0.000 0.000 0.939 52 A HN 0.345 nan 8.150 nan 0.000 0.476 53 A N 0.673 123.493 122.820 0.000 0.000 1.948 53 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 53 A C 2.228 179.812 177.584 0.001 0.000 1.177 53 A CA 1.775 53.812 52.037 0.001 0.000 0.636 53 A CB -0.443 18.558 19.000 0.001 0.000 0.815 53 A HN 0.524 nan 8.150 nan 0.000 0.449 54 R N -0.689 119.811 120.500 0.001 0.000 2.055 54 R HA -0.081 4.259 4.340 -0.000 0.000 0.228 54 R C 1.840 178.140 176.300 0.001 0.000 1.143 54 R CA 1.325 57.426 56.100 0.001 0.000 0.945 54 R CB -0.528 29.773 30.300 0.002 0.000 0.841 54 R HN 0.416 nan 8.270 nan 0.000 0.429 55 D N -0.145 120.255 120.400 0.001 0.000 2.149 55 D HA -0.161 4.479 4.640 -0.000 0.000 0.194 55 D C 1.792 178.092 176.300 0.000 0.000 1.001 55 D CA 1.690 55.690 54.000 0.001 0.000 0.849 55 D CB -0.575 40.225 40.800 0.000 0.000 0.939 55 D HN 0.433 nan 8.370 nan 0.000 0.449 56 G N 0.261 109.061 108.800 -0.000 0.000 2.404 56 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.215 56 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.215 56 G C 1.547 176.446 174.900 -0.001 0.000 1.174 56 G CA 0.450 45.550 45.100 -0.001 0.000 0.780 56 G HN 0.224 nan 8.290 nan 0.000 0.537 57 L N 0.882 122.105 121.223 0.000 0.000 2.012 57 L HA -0.011 4.329 4.340 -0.000 0.000 0.210 57 L C 2.773 179.644 176.870 0.001 0.000 1.073 57 L CA 2.236 57.077 54.840 0.001 0.000 0.748 57 L CB -0.742 41.318 42.059 0.002 0.000 0.891 57 L HN 0.279 nan 8.230 nan 0.000 0.431 58 R N -0.766 119.735 120.500 0.002 0.000 2.112 58 R HA -0.242 4.097 4.340 -0.000 0.000 0.242 58 R C 2.166 178.467 176.300 0.001 0.000 1.137 58 R CA 1.861 57.962 56.100 0.003 0.000 0.944 58 R CB -0.494 29.808 30.300 0.003 0.000 0.857 58 R HN 0.503 nan 8.270 nan 0.000 0.435 59 A N 0.570 123.390 122.820 -0.001 0.000 1.883 59 A HA -0.042 4.277 4.320 -0.000 0.000 0.217 59 A C 1.344 178.924 177.584 -0.006 0.000 1.186 59 A CA 1.313 53.348 52.037 -0.003 0.000 0.624 59 A CB -0.575 18.423 19.000 -0.003 0.000 0.822 59 A HN 0.201 nan 8.150 nan 0.000 0.444 63 A N 1.859 124.666 122.820 -0.021 0.000 1.978 63 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 63 A C 2.114 179.655 177.584 -0.070 0.000 1.170 63 A CA 1.864 53.880 52.037 -0.036 0.000 0.636 63 A CB -0.504 18.477 19.000 -0.031 0.000 0.810 63 A HN 0.099 nan 8.150 nan 0.000 0.448 64 R N -0.404 120.049 120.500 -0.077 0.000 2.066 64 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 64 R C 1.807 177.966 176.300 -0.235 0.000 1.131 64 R CA 1.480 57.483 56.100 -0.160 0.000 0.955 64 R CB -0.304 29.945 30.300 -0.085 0.000 0.851 64 R HN 0.533 nan 8.270 nan 0.000 0.432 65 N N 0.231 118.908 118.700 -0.039 0.000 2.149 65 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 65 N C 1.791 177.314 175.510 0.023 0.000 1.019 65 N CA 1.201 54.303 53.050 0.085 0.000 0.857 65 N CB -0.334 38.206 38.487 0.087 0.000 0.997 65 N HN 0.062 nan 8.380 nan 0.000 0.426 66 V N 1.405 121.302 119.914 -0.030 0.000 2.358 66 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 66 V C 2.585 178.651 176.094 -0.046 0.000 1.047 66 V CA 2.132 64.419 62.300 -0.022 0.000 1.035 66 V CB -1.118 30.692 31.823 -0.020 0.000 0.658 66 V HN 0.541 nan 8.190 nan 0.000 0.452 67 T N -2.477 112.002 114.554 -0.126 0.000 2.803 67 T HA -0.289 4.061 4.350 -0.000 0.000 0.269 67 T C 1.768 176.408 174.700 -0.099 0.000 1.052 67 T CA 1.718 63.736 62.100 -0.136 0.000 1.136 67 T CB -0.548 68.210 68.868 -0.183 0.000 0.864 67 T HN 0.540 nan 8.240 nan 0.000 0.467 68 H N 1.321 120.394 119.070 0.004 0.000 2.267 68 H HA 0.045 4.601 4.556 -0.000 0.000 0.297 68 H C 2.343 177.673 175.328 0.004 0.000 1.080 68 H CA 1.421 57.472 56.048 0.004 0.000 1.278 68 H CB -0.791 28.973 29.762 0.003 0.000 1.365 68 H HN 0.240 nan 8.280 nan 0.000 0.489 69 L N 0.454 121.759 121.223 0.135 0.000 2.021 69 L HA -0.194 4.146 4.340 -0.000 0.000 0.215 69 L C 2.686 179.583 176.870 0.044 0.000 1.074 69 L CA 1.109 55.990 54.840 0.069 0.000 0.760 69 L CB -1.241 40.847 42.059 0.047 0.000 0.889 69 L HN 0.186 nan 8.230 nan 0.000 0.433 70 L N -0.785 120.456 121.223 0.030 0.000 1.990 70 L HA -0.258 4.082 4.340 -0.000 0.000 0.213 70 L C 2.580 179.468 176.870 0.030 0.000 1.072 70 L CA 1.857 56.709 54.840 0.020 0.000 0.755 70 L CB -0.875 41.185 42.059 0.003 0.000 0.889 70 L HN 0.371 nan 8.230 nan 0.000 0.432 71 Q N -0.931 118.894 119.800 0.042 0.000 2.135 71 Q HA -0.258 4.082 4.340 -0.000 0.000 0.204 71 Q C 2.254 178.281 176.000 0.045 0.000 0.981 71 Q CA 1.644 57.475 55.803 0.048 0.000 0.856 71 Q CB -0.321 28.460 28.738 0.073 0.000 0.902 71 Q HN 0.578 nan 8.270 nan 0.000 0.425 72 Q N 0.957 120.785 119.800 0.048 0.000 2.020 72 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 72 Q C 1.771 177.785 176.000 0.024 0.000 0.982 72 Q CA 1.408 57.232 55.803 0.034 0.000 0.838 72 Q CB -0.078 28.681 28.738 0.034 0.000 0.899 72 Q HN 0.234 nan 8.270 nan 0.000 0.423 73 E N 0.113 120.326 120.200 0.022 0.000 2.118 73 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 73 E C 2.093 178.705 176.600 0.019 0.000 0.992 73 E CA 0.813 57.222 56.400 0.014 0.000 0.804 73 E CB -0.331 29.376 29.700 0.013 0.000 0.741 73 E HN 0.410 nan 8.360 nan 0.000 0.458 74 L N 0.604 121.844 121.223 0.028 0.000 2.131 74 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 74 L C 2.399 179.293 176.870 0.040 0.000 1.092 74 L CA 1.323 56.186 54.840 0.038 0.000 0.759 74 L CB -0.742 41.340 42.059 0.038 0.000 0.903 74 L HN 0.126 nan 8.230 nan 0.000 0.435 75 T N -0.598 113.975 114.554 0.032 0.000 2.746 75 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 75 T C 1.754 176.469 174.700 0.024 0.000 1.039 75 T CA 1.364 63.482 62.100 0.029 0.000 1.142 75 T CB -0.087 68.795 68.868 0.024 0.000 0.866 75 T HN 0.409 nan 8.240 nan 0.000 0.444 76 E N 0.941 121.148 120.200 0.013 0.000 2.047 76 E HA -0.002 4.347 4.350 -0.000 0.000 0.191 76 E C 2.618 179.209 176.600 -0.015 0.000 0.987 76 E CA 0.854 57.253 56.400 -0.003 0.000 0.799 76 E CB -0.227 29.466 29.700 -0.011 0.000 0.752 76 E HN 0.441 nan 8.360 nan 0.000 0.449 77 A N 1.535 124.350 122.820 -0.008 0.000 1.948 77 A HA -0.317 4.003 4.320 -0.000 0.000 0.220 77 A C 2.148 179.769 177.584 0.061 0.000 1.177 77 A CA 1.936 53.960 52.037 -0.022 0.000 0.636 77 A CB -0.610 18.406 19.000 0.027 0.000 0.815 77 A HN 0.283 nan 8.150 nan 0.000 0.449 78 Q N -0.154 119.705 119.800 0.098 0.000 2.079 78 Q HA -0.217 4.123 4.340 -0.000 0.000 0.200 78 Q C 2.158 178.227 176.000 0.115 0.000 0.974 78 Q CA 1.878 57.768 55.803 0.145 0.000 0.840 78 Q CB -0.217 28.578 28.738 0.095 0.000 0.898 78 Q HN 0.712 nan 8.270 nan 0.000 0.430 79 K N -0.271 120.162 120.400 0.055 0.000 2.009 79 K HA -0.159 4.161 4.320 -0.000 0.000 0.210 79 K C 2.020 178.637 176.600 0.028 0.000 1.049 79 K CA 1.723 58.032 56.287 0.036 0.000 0.929 79 K CB -0.684 31.823 32.500 0.012 0.000 0.714 79 K HN 0.326 nan 8.250 nan 0.000 0.440 80 G N 0.315 109.098 108.800 -0.028 0.000 2.469 80 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 80 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 80 G C 1.226 176.091 174.900 -0.059 0.000 1.150 80 G CA 0.926 45.966 45.100 -0.101 0.000 0.763 80 G HN 0.311 nan 8.290 nan 0.000 0.561 81 F N 0.668 120.620 119.950 0.003 0.000 2.259 81 F HA 0.091 4.617 4.527 -0.000 0.000 0.298 81 F C 3.003 178.805 175.800 0.003 0.000 1.088 81 F CA 1.052 59.054 58.000 0.003 0.000 1.358 81 F CB -0.299 38.703 39.000 0.003 0.000 1.040 81 F HN 0.168 nan 8.300 nan 0.000 0.505 82 Q N -0.191 119.729 119.800 0.201 0.000 2.167 82 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 82 Q C 1.524 177.569 176.000 0.075 0.000 0.970 82 Q CA 1.466 57.334 55.803 0.108 0.000 0.855 82 Q CB -0.133 28.649 28.738 0.074 0.000 0.911 82 Q HN 0.269 nan 8.270 nan 0.000 0.438 83 D N -0.569 119.869 120.400 0.062 0.000 2.183 83 D HA -0.087 4.553 4.640 -0.000 0.000 0.203 83 D C 1.778 178.105 176.300 0.044 0.000 0.969 83 D CA 0.585 54.607 54.000 0.037 0.000 0.842 83 D CB 0.084 40.893 40.800 0.015 0.000 0.957 83 D HN 0.019 nan 8.370 nan 0.000 0.484 84 V N 0.795 120.749 119.914 0.066 0.000 2.358 84 V HA -0.197 3.922 4.120 -0.000 0.000 0.246 84 V C 2.400 178.541 176.094 0.079 0.000 1.047 84 V CA 1.775 64.119 62.300 0.074 0.000 1.035 84 V CB -0.280 31.606 31.823 0.105 0.000 0.658 84 V HN 0.218 nan 8.190 nan 0.000 0.452 85 E N 0.238 120.493 120.200 0.091 0.000 2.110 85 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 85 E C 2.161 178.786 176.600 0.041 0.000 0.988 85 E CA 1.343 57.780 56.400 0.061 0.000 0.804 85 E CB -0.247 29.483 29.700 0.051 0.000 0.745 85 E HN 0.558 nan 8.360 nan 0.000 0.458 86 A N 0.723 123.566 122.820 0.038 0.000 1.902 86 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 86 A C 2.112 179.713 177.584 0.027 0.000 1.181 86 A CA 1.728 53.781 52.037 0.026 0.000 0.623 86 A CB -0.553 18.460 19.000 0.022 0.000 0.818 86 A HN 0.357 nan 8.150 nan 0.000 0.443 87 Q N -0.729 119.089 119.800 0.031 0.000 2.119 87 Q HA -0.032 4.308 4.340 -0.000 0.000 0.201 87 Q C 2.446 178.467 176.000 0.035 0.000 0.972 87 Q CA 1.205 57.026 55.803 0.031 0.000 0.847 87 Q CB -0.384 28.371 28.738 0.027 0.000 0.903 87 Q HN 0.684 nan 8.270 nan 0.000 0.433 88 A N 1.313 124.155 122.820 0.038 0.000 1.851 88 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 88 A C 2.339 179.947 177.584 0.040 0.000 1.195 88 A CA 1.825 53.885 52.037 0.038 0.000 0.622 88 A CB -1.112 17.912 19.000 0.040 0.000 0.831 88 A HN 0.417 nan 8.150 nan 0.000 0.444 89 A N -1.342 121.500 122.820 0.037 0.000 1.948 89 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 89 A C 2.300 179.918 177.584 0.056 0.000 1.177 89 A CA 2.497 54.556 52.037 0.036 0.000 0.636 89 A CB -1.272 17.739 19.000 0.018 0.000 0.815 89 A HN 0.468 nan 8.150 nan 0.000 0.449 90 T N -0.232 114.354 114.554 0.053 0.000 2.812 90 T HA 0.095 4.445 4.350 -0.000 0.000 0.264 90 T C 2.249 177.014 174.700 0.109 0.000 1.042 90 T CA 1.384 63.532 62.100 0.081 0.000 1.140 90 T CB -0.360 68.543 68.868 0.057 0.000 0.870 90 T HN 0.594 nan 8.240 nan 0.000 0.445 91 A N 2.207 125.067 122.820 0.068 0.000 1.898 91 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 91 A C 2.265 179.877 177.584 0.047 0.000 1.181 91 A CA 1.247 53.314 52.037 0.050 0.000 0.620 91 A CB -0.630 18.391 19.000 0.034 0.000 0.819 91 A HN 0.381 nan 8.150 nan 0.000 0.442 92 N N -0.734 118.000 118.700 0.056 0.000 2.104 92 N HA -0.209 4.530 4.740 -0.000 0.000 0.190 92 N C 1.727 177.280 175.510 0.070 0.000 1.024 92 N CA 1.619 54.700 53.050 0.053 0.000 0.853 92 N CB -0.565 37.955 38.487 0.054 0.000 1.008 92 N HN 0.786 nan 8.380 nan 0.000 0.424 93 H N 0.606 119.680 119.070 0.006 0.000 2.423 93 H HA -0.028 4.528 4.556 -0.000 0.000 0.297 93 H C 1.095 176.426 175.328 0.004 0.000 1.075 93 H CA 1.431 57.481 56.048 0.005 0.000 1.342 93 H CB 0.339 30.104 29.762 0.005 0.000 1.395 93 H HN 0.129 nan 8.280 nan 0.000 0.530 94 T N 1.186 115.691 114.554 -0.082 0.000 2.812 94 T HA -0.016 4.334 4.350 -0.000 0.000 0.264 94 T C 1.353 175.986 174.700 -0.112 0.000 1.042 94 T CA 0.606 62.626 62.100 -0.133 0.000 1.140 94 T CB -0.183 68.667 68.868 -0.030 0.000 0.870 94 T HN 0.007 nan 8.240 nan 0.000 0.445 101 S N 0.282 115.966 115.700 -0.027 0.000 2.406 101 S HA 0.027 4.496 4.470 -0.000 0.000 0.228 101 S C 1.768 176.358 174.600 -0.016 0.000 1.020 101 S CA 1.170 59.358 58.200 -0.020 0.000 0.965 101 S CB -0.236 62.949 63.200 -0.024 0.000 0.798 101 S HN 0.469 nan 8.310 nan 0.000 0.488 102 L N 1.618 122.831 121.223 -0.017 0.000 2.005 102 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 102 L C 1.871 178.736 176.870 -0.010 0.000 1.072 102 L CA 1.662 56.495 54.840 -0.013 0.000 0.744 102 L CB -0.696 41.355 42.059 -0.013 0.000 0.895 102 L HN 0.233 nan 8.230 nan 0.000 0.433 103 D N 0.138 120.532 120.400 -0.010 0.000 2.158 103 D HA -0.194 4.446 4.640 -0.000 0.000 0.197 103 D C 2.053 178.349 176.300 -0.006 0.000 0.995 103 D CA 1.521 55.517 54.000 -0.008 0.000 0.846 103 D CB 0.053 40.849 40.800 -0.007 0.000 0.941 103 D HN 0.409 nan 8.370 nan 0.000 0.456 104 A N 0.469 123.284 122.820 -0.007 0.000 1.968 104 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 104 A C 2.105 179.686 177.584 -0.005 0.000 1.169 104 A CA 1.337 53.371 52.037 -0.006 0.000 0.638 104 A CB -0.267 18.730 19.000 -0.006 0.000 0.812 104 A HN 0.069 nan 8.150 nan 0.000 0.446 105 E N 0.376 120.572 120.200 -0.006 0.000 2.152 105 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 105 E C 1.897 178.494 176.600 -0.004 0.000 0.983 105 E CA 1.408 57.805 56.400 -0.005 0.000 0.818 105 E CB -0.134 29.562 29.700 -0.006 0.000 0.758 105 E HN 0.606 nan 8.360 nan 0.000 0.467 106 K N -0.234 120.164 120.400 -0.005 0.000 2.001 106 K HA -0.022 4.297 4.320 -0.000 0.000 0.208 106 K C 2.185 178.783 176.600 -0.003 0.000 1.048 106 K CA 1.095 57.379 56.287 -0.004 0.000 0.932 106 K CB -0.266 32.232 32.500 -0.004 0.000 0.715 106 K HN 0.148 nan 8.250 nan 0.000 0.437 107 A N 1.549 124.367 122.820 -0.003 0.000 1.948 107 A HA -0.289 4.031 4.320 -0.000 0.000 0.220 107 A C 2.147 179.730 177.584 -0.002 0.000 1.177 107 A CA 1.826 53.862 52.037 -0.002 0.000 0.636 107 A CB -0.606 18.393 19.000 -0.002 0.000 0.815 107 A HN 0.432 nan 8.150 nan 0.000 0.449 108 Q N -0.820 118.979 119.800 -0.002 0.000 2.046 108 Q HA -0.064 4.276 4.340 -0.000 0.000 0.200 108 Q C 2.096 178.095 176.000 -0.002 0.000 0.975 108 Q CA 1.559 57.361 55.803 -0.002 0.000 0.836 108 Q CB -0.523 28.214 28.738 -0.002 0.000 0.896 108 Q HN 0.544 nan 8.270 nan 0.000 0.428 109 G N 0.719 109.518 108.800 -0.002 0.000 2.421 109 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.216 109 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.216 109 G C 1.270 176.168 174.900 -0.002 0.000 1.171 109 G CA 0.855 45.953 45.100 -0.002 0.000 0.775 109 G HN 0.491 nan 8.290 nan 0.000 0.543 110 Q N -0.053 119.746 119.800 -0.002 0.000 2.167 110 Q HA -0.039 4.301 4.340 -0.000 0.000 0.202 110 Q C 2.400 178.400 176.000 -0.001 0.000 0.970 110 Q CA 1.399 57.201 55.803 -0.001 0.000 0.855 110 Q CB -0.124 28.613 28.738 -0.001 0.000 0.911 110 Q HN 0.493 nan 8.270 nan 0.000 0.438 111 K N -0.165 120.235 120.400 -0.001 0.000 2.186 111 K HA -0.105 4.214 4.320 -0.000 0.000 0.202 111 K C 1.939 178.539 176.600 0.000 0.000 1.052 111 K CA 0.819 57.106 56.287 0.000 0.000 0.965 111 K CB 0.213 32.713 32.500 0.000 0.000 0.746 111 K HN -0.086 nan 8.250 nan 0.000 0.457 112 K N 0.276 120.675 120.400 -0.001 0.000 2.062 112 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 112 K C 1.658 178.258 176.600 -0.001 0.000 1.051 112 K CA 0.868 57.155 56.287 -0.001 0.000 0.941 112 K CB -0.076 32.423 32.500 -0.001 0.000 0.719 112 K HN -0.091 nan 8.250 nan 0.000 0.440 113 V N 0.991 120.904 119.914 -0.002 0.000 2.407 113 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 113 V C 2.187 178.280 176.094 -0.002 0.000 1.055 113 V CA 2.102 64.400 62.300 -0.003 0.000 1.049 113 V CB -0.411 31.410 31.823 -0.003 0.000 0.662 113 V HN 0.427 nan 8.190 nan 0.000 0.455 114 E N 0.414 120.614 120.200 -0.001 0.000 2.017 114 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 114 E C 2.231 178.832 176.600 0.001 0.000 0.997 114 E CA 1.951 58.352 56.400 0.001 0.000 0.804 114 E CB -0.341 29.360 29.700 0.002 0.000 0.757 114 E HN 0.643 nan 8.360 nan 0.000 0.448 115 E N -0.078 120.123 120.200 0.001 0.000 2.048 115 E HA -0.254 4.096 4.350 -0.000 0.000 0.202 115 E C 2.148 178.748 176.600 0.000 0.000 1.021 115 E CA 1.858 58.259 56.400 0.001 0.000 0.825 115 E CB -0.298 29.403 29.700 0.001 0.000 0.756 115 E HN 0.326 nan 8.360 nan 0.000 0.454 116 L N 0.350 121.572 121.223 -0.002 0.000 2.141 116 L HA -0.144 4.195 4.340 -0.000 0.000 0.209 116 L C 2.504 179.370 176.870 -0.007 0.000 1.094 116 L CA 1.054 55.892 54.840 -0.004 0.000 0.763 116 L CB -0.356 41.700 42.059 -0.005 0.000 0.908 116 L HN 0.206 nan 8.230 nan 0.000 0.437 117 E N 0.126 120.322 120.200 -0.007 0.000 2.106 117 E HA -0.142 4.207 4.350 -0.000 0.000 0.192 117 E C 2.246 178.840 176.600 -0.010 0.000 0.984 117 E CA 0.924 57.317 56.400 -0.011 0.000 0.806 117 E CB -0.227 29.468 29.700 -0.009 0.000 0.750 117 E HN 0.545 nan 8.360 nan 0.000 0.458 118 G N 1.462 110.261 108.800 -0.002 0.000 2.459 118 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.217 118 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.217 118 G C 1.339 176.241 174.900 0.003 0.000 1.183 118 G CA 0.831 45.934 45.100 0.005 0.000 0.776 118 G HN 0.220 nan 8.290 nan 0.000 0.552 119 E N -0.224 119.976 120.200 0.000 0.000 2.160 119 E HA -0.094 4.256 4.350 -0.000 0.000 0.195 119 E C 2.487 179.081 176.600 -0.011 0.000 0.991 119 E CA 0.546 56.946 56.400 -0.001 0.000 0.810 119 E CB -0.127 29.572 29.700 -0.001 0.000 0.742 119 E HN 0.523 nan 8.360 nan 0.000 0.466 120 I N 0.748 121.306 120.570 -0.020 0.000 2.133 120 I HA -0.287 3.883 4.170 -0.000 0.000 0.238 120 I C 2.835 178.913 176.117 -0.064 0.000 1.074 120 I CA 1.723 63.002 61.300 -0.036 0.000 1.342 120 I CB -0.502 37.477 38.000 -0.035 0.000 1.053 120 I HN 0.223 nan 8.210 nan 0.000 0.404 121 T N -2.503 112.003 114.554 -0.078 0.000 2.759 121 T HA -0.208 4.142 4.350 -0.000 0.000 0.269 121 T C 1.877 176.473 174.700 -0.174 0.000 1.042 121 T CA 1.978 63.977 62.100 -0.169 0.000 1.140 121 T CB -1.028 67.760 68.868 -0.135 0.000 0.864 121 T HN 0.241 nan 8.240 nan 0.000 0.455 122 T N 2.311 116.854 114.554 -0.017 0.000 2.607 122 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 122 T C 1.799 176.514 174.700 0.024 0.000 1.049 122 T CA 1.548 63.684 62.100 0.059 0.000 1.162 122 T CB -0.578 68.318 68.868 0.046 0.000 0.863 122 T HN 0.154 nan 8.240 nan 0.000 0.424 123 L N 1.823 123.040 121.223 -0.010 0.000 2.042 123 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 123 L C 2.340 179.194 176.870 -0.028 0.000 1.076 123 L CA 1.541 56.375 54.840 -0.011 0.000 0.749 123 L CB -1.336 40.714 42.059 -0.016 0.000 0.893 123 L HN 0.230 nan 8.230 nan 0.000 0.432 124 N N -0.734 117.913 118.700 -0.088 0.000 2.094 124 N HA -0.208 4.532 4.740 -0.000 0.000 0.191 124 N C 1.885 177.346 175.510 -0.082 0.000 1.023 124 N CA 1.499 54.477 53.050 -0.122 0.000 0.857 124 N CB -0.282 38.075 38.487 -0.216 0.000 1.013 124 N HN 0.564 nan 8.380 nan 0.000 0.426 125 H N 0.190 119.260 119.070 -0.000 0.000 2.389 125 H HA 0.066 4.622 4.556 0.000 0.000 0.299 125 H C 1.939 177.267 175.328 -0.000 0.000 1.081 125 H CA 1.017 57.065 56.048 -0.000 0.000 1.345 125 H CB 0.286 30.048 29.762 -0.000 0.000 1.393 125 H HN 0.165 nan 8.280 nan 0.000 0.520 126 K N 0.188 120.657 120.400 0.115 0.000 2.057 126 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 126 K C 1.980 178.604 176.600 0.041 0.000 1.050 126 K CA 0.906 57.231 56.287 0.063 0.000 0.935 126 K CB -0.078 32.447 32.500 0.043 0.000 0.715 126 K HN 0.086 nan 8.250 nan 0.000 0.439 127 L N 1.755 122.995 121.223 0.028 0.000 2.027 127 L HA -0.171 4.169 4.340 -0.000 0.000 0.206 127 L C 2.222 179.105 176.870 0.020 0.000 1.074 127 L CA 1.664 56.513 54.840 0.015 0.000 0.745 127 L CB -0.435 41.625 42.059 0.002 0.000 0.898 127 L HN 0.165 nan 8.230 nan 0.000 0.433 128 Q N -0.602 119.215 119.800 0.029 0.000 2.077 128 Q HA -0.263 4.077 4.340 -0.000 0.000 0.206 128 Q C 1.821 177.841 176.000 0.034 0.000 0.989 128 Q CA 2.081 57.905 55.803 0.035 0.000 0.853 128 Q CB -0.163 28.609 28.738 0.058 0.000 0.907 128 Q HN 0.573 nan 8.270 nan 0.000 0.418 129 D N -0.333 120.091 120.400 0.040 0.000 2.117 129 D HA -0.101 4.539 4.640 -0.000 0.000 0.198 129 D C 1.683 177.995 176.300 0.020 0.000 0.982 129 D CA 1.227 55.244 54.000 0.029 0.000 0.828 129 D CB -0.214 40.605 40.800 0.031 0.000 0.967 129 D HN 0.275 nan 8.370 nan 0.000 0.464 130 A N 0.479 123.310 122.820 0.019 0.000 1.902 130 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 130 A C 2.432 180.022 177.584 0.011 0.000 1.181 130 A CA 1.879 53.923 52.037 0.013 0.000 0.623 130 A CB -0.580 18.427 19.000 0.012 0.000 0.818 130 A HN 0.161 nan 8.150 nan 0.000 0.443 131 S N -0.181 115.526 115.700 0.011 0.000 2.368 131 S HA -0.018 4.452 4.470 -0.000 0.000 0.225 131 S C 2.255 176.860 174.600 0.009 0.000 1.030 131 S CA 1.143 59.348 58.200 0.009 0.000 0.999 131 S CB -0.417 62.789 63.200 0.009 0.000 0.844 131 S HN 0.794 nan 8.310 nan 0.000 0.459 132 A N 1.052 123.879 122.820 0.011 0.000 2.015 132 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 132 A C 2.010 179.599 177.584 0.008 0.000 1.163 132 A CA 1.604 53.647 52.037 0.010 0.000 0.646 132 A CB -0.420 18.588 19.000 0.012 0.000 0.806 132 A HN 0.419 nan 8.150 nan 0.000 0.448 133 E N -0.199 120.005 120.200 0.008 0.000 2.076 133 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 133 E C 1.823 178.426 176.600 0.005 0.000 0.979 133 E CA 1.235 57.639 56.400 0.006 0.000 0.807 133 E CB -0.414 29.290 29.700 0.007 0.000 0.761 133 E HN 0.172 nan 8.360 nan 0.000 0.454 134 V N 0.877 120.794 119.914 0.005 0.000 2.287 134 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 134 V C 2.357 178.453 176.094 0.004 0.000 1.053 134 V CA 2.235 64.538 62.300 0.004 0.000 1.027 134 V CB -0.525 31.300 31.823 0.004 0.000 0.646 134 V HN 0.301 nan 8.190 nan 0.000 0.447 135 E N 0.793 120.995 120.200 0.004 0.000 2.038 135 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 135 E C 2.210 178.812 176.600 0.003 0.000 1.000 135 E CA 1.998 58.400 56.400 0.004 0.000 0.803 135 E CB -0.339 29.364 29.700 0.004 0.000 0.750 135 E HN 0.708 nan 8.360 nan 0.000 0.448 136 R N -0.289 120.213 120.500 0.004 0.000 2.115 136 R HA -0.035 4.305 4.340 -0.000 0.000 0.230 136 R C 1.914 178.215 176.300 0.002 0.000 1.111 136 R CA 1.136 57.238 56.100 0.003 0.000 0.976 136 R CB -0.793 29.508 30.300 0.003 0.000 0.870 136 R HN 0.154 nan 8.270 nan 0.000 0.445 137 L N 0.781 122.006 121.223 0.003 0.000 2.217 137 L HA 0.143 4.482 4.340 -0.000 0.000 0.211 137 L C 2.526 179.398 176.870 0.002 0.000 1.107 137 L CA 1.520 56.361 54.840 0.002 0.000 0.783 137 L CB -0.758 41.302 42.059 0.002 0.000 0.919 137 L HN 0.286 nan 8.230 nan 0.000 0.442 138 R N -0.924 119.577 120.500 0.002 0.000 2.090 138 R HA -0.050 4.290 4.340 -0.000 0.000 0.228 138 R C 2.388 178.689 176.300 0.002 0.000 1.110 138 R CA 0.810 56.911 56.100 0.002 0.000 0.973 138 R CB 0.066 30.367 30.300 0.002 0.000 0.869 138 R HN 0.242 nan 8.270 nan 0.000 0.440 139 R N 0.070 120.571 120.500 0.002 0.000 2.066 139 R HA -0.151 4.188 4.340 -0.000 0.000 0.232 139 R C 2.208 178.509 176.300 0.001 0.000 1.131 139 R CA 1.660 57.761 56.100 0.002 0.000 0.955 139 R CB -0.294 30.007 30.300 0.002 0.000 0.851 139 R HN 0.348 nan 8.270 nan 0.000 0.432 140 E N 0.713 120.914 120.200 0.001 0.000 2.153 140 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 140 E C 1.835 178.436 176.600 0.001 0.000 0.988 140 E CA 0.881 57.282 56.400 0.001 0.000 0.811 140 E CB 0.024 29.725 29.700 0.001 0.000 0.746 140 E HN 0.257 nan 8.360 nan 0.000 0.466 141 N N 0.351 119.051 118.700 0.001 0.000 2.135 141 N HA -0.186 4.554 4.740 -0.000 0.000 0.186 141 N C 1.907 177.417 175.510 0.001 0.000 1.027 141 N CA 1.059 54.110 53.050 0.001 0.000 0.849 141 N CB -0.039 38.449 38.487 0.001 0.000 1.002 141 N HN 0.286 nan 8.380 nan 0.000 0.425 142 Q N 0.558 120.359 119.800 0.001 0.000 2.124 142 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 142 Q C 2.013 178.014 176.000 0.001 0.000 0.977 142 Q CA 0.966 56.769 55.803 0.001 0.000 0.850 142 Q CB 0.240 28.978 28.738 0.001 0.000 0.901 142 Q HN 0.139 nan 8.270 nan 0.000 0.429 143 V N 0.764 120.679 119.914 0.001 0.000 2.343 143 V HA -0.271 3.848 4.120 -0.000 0.000 0.247 143 V C 2.159 178.253 176.094 0.001 0.000 1.051 143 V CA 1.525 63.825 62.300 0.001 0.000 1.036 143 V CB -0.365 31.458 31.823 0.001 0.000 0.654 143 V HN 0.402 nan 8.190 nan 0.000 0.451 144 L N 0.385 121.609 121.223 0.001 0.000 2.179 144 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 144 L C 2.643 179.513 176.870 0.001 0.000 1.096 144 L CA 1.395 56.236 54.840 0.001 0.000 0.779 144 L CB -0.533 41.527 42.059 0.001 0.000 0.922 144 L HN 0.527 nan 8.230 nan 0.000 0.443 145 S N -0.946 114.754 115.700 0.001 0.000 2.406 145 S HA -0.096 4.374 4.470 -0.000 0.000 0.228 145 S C 1.885 176.486 174.600 0.001 0.000 1.020 145 S CA 0.717 58.917 58.200 0.001 0.000 0.965 145 S CB -0.571 62.630 63.200 0.001 0.000 0.798 145 S HN 0.137 nan 8.310 nan 0.000 0.488 146 V N 2.154 122.069 119.914 0.001 0.000 2.490 146 V HA -0.052 4.068 4.120 -0.000 0.000 0.250 146 V C 2.967 179.061 176.094 0.000 0.000 1.061 146 V CA 1.603 63.903 62.300 0.001 0.000 1.064 146 V CB -0.829 30.994 31.823 0.001 0.000 0.670 146 V HN 0.448 nan 8.190 nan 0.000 0.461 147 R N -0.625 119.875 120.500 0.000 0.000 2.237 147 R HA 0.015 4.355 4.340 -0.000 0.000 0.219 147 R C 1.871 178.171 176.300 0.000 0.000 1.080 147 R CA 1.172 57.273 56.100 0.000 0.000 0.995 147 R CB -0.136 30.165 30.300 0.000 0.000 0.875 147 R HN 0.496 nan 8.270 nan 0.000 0.462 148 I N -0.525 120.045 120.570 0.000 0.000 2.900 148 I HA 0.047 4.217 4.170 -0.000 0.000 0.251 148 I C 1.153 177.271 176.117 0.000 0.000 1.102 148 I CA 0.248 61.549 61.300 0.000 0.000 1.457 148 I CB -0.091 37.910 38.000 0.000 0.000 1.285 148 I HN -0.033 nan 8.210 nan 0.000 0.459 149 A N 0.000 122.820 122.820 0.000 0.000 2.254 149 A HA 0.000 4.320 4.320 -0.000 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