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_K 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 -0.000 0.000 1.382 51 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 51 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 52 A N 1.510 124.330 122.820 -0.001 0.000 2.014 52 A HA 0.627 4.947 4.320 0.000 0.000 0.210 52 A C 2.289 179.872 177.584 -0.001 0.000 1.188 52 A CA 0.992 53.029 52.037 -0.001 0.000 0.731 52 A CB -0.060 18.939 19.000 -0.001 0.000 0.858 52 A HN 0.401 nan 8.150 nan 0.000 0.464 53 A N -0.106 122.714 122.820 -0.001 0.000 2.119 53 A HA -0.033 4.287 4.320 0.000 0.000 0.217 53 A C 2.133 179.717 177.584 -0.001 0.000 1.153 53 A CA 1.074 53.110 52.037 -0.001 0.000 0.692 53 A CB -0.379 18.621 19.000 -0.001 0.000 0.799 53 A HN 0.490 nan 8.150 nan 0.000 0.458 54 R N -0.114 120.385 120.500 -0.001 0.000 2.064 54 R HA -0.118 4.222 4.340 0.000 0.000 0.228 54 R C 1.544 177.843 176.300 -0.001 0.000 1.144 54 R CA 1.707 57.807 56.100 -0.000 0.000 0.932 54 R CB -0.390 29.910 30.300 -0.000 0.000 0.833 54 R HN 0.427 nan 8.270 nan 0.000 0.429 55 D N -0.585 119.814 120.400 -0.001 0.000 2.149 55 D HA -0.113 4.527 4.640 0.000 0.000 0.198 55 D C 1.748 178.046 176.300 -0.003 0.000 0.990 55 D CA 1.467 55.465 54.000 -0.002 0.000 0.839 55 D CB -0.562 40.237 40.800 -0.002 0.000 0.948 55 D HN 0.412 nan 8.370 nan 0.000 0.460 56 G N 0.543 109.341 108.800 -0.003 0.000 2.414 56 G HA2 -0.201 3.760 3.960 0.000 0.000 0.215 56 G HA3 -0.201 3.760 3.960 0.000 0.000 0.215 56 G C 1.514 176.411 174.900 -0.004 0.000 1.188 56 G CA 0.351 45.448 45.100 -0.004 0.000 0.783 56 G HN 0.168 nan 8.290 nan 0.000 0.537 57 L N 1.021 122.242 121.223 -0.003 0.000 1.970 57 L HA -0.039 4.301 4.340 0.000 0.000 0.212 57 L C 2.818 179.686 176.870 -0.004 0.000 1.071 57 L CA 2.330 57.168 54.840 -0.003 0.000 0.751 57 L CB -0.966 41.092 42.059 -0.001 0.000 0.889 57 L HN 0.324 nan 8.230 nan 0.000 0.432 58 R N -0.792 119.707 120.500 -0.003 0.000 2.133 58 R HA -0.236 4.104 4.340 0.000 0.000 0.247 58 R C 2.044 178.341 176.300 -0.006 0.000 1.151 58 R CA 1.697 57.795 56.100 -0.003 0.000 0.971 58 R CB -0.327 29.972 30.300 -0.002 0.000 0.866 58 R HN 0.482 nan 8.270 nan 0.000 0.447 59 A N 0.726 123.541 122.820 -0.007 0.000 1.858 59 A HA 0.001 4.321 4.320 0.000 0.000 0.216 59 A C 1.324 178.899 177.584 -0.014 0.000 1.190 59 A CA 1.210 53.241 52.037 -0.009 0.000 0.617 59 A CB -0.542 18.453 19.000 -0.008 0.000 0.827 59 A HN 0.175 nan 8.150 nan 0.000 0.443 63 A N 2.181 124.975 122.820 -0.044 0.000 1.917 63 A HA -0.221 4.099 4.320 0.000 0.000 0.219 63 A C 2.128 179.651 177.584 -0.103 0.000 1.182 63 A CA 2.105 54.108 52.037 -0.057 0.000 0.633 63 A CB -0.611 18.363 19.000 -0.044 0.000 0.819 63 A HN 0.119 nan 8.150 nan 0.000 0.448 64 R N -0.530 119.897 120.500 -0.123 0.000 2.066 64 R HA -0.130 4.210 4.340 0.000 0.000 0.232 64 R C 1.777 177.843 176.300 -0.389 0.000 1.131 64 R CA 1.559 57.516 56.100 -0.238 0.000 0.955 64 R CB -0.300 29.900 30.300 -0.167 0.000 0.851 64 R HN 0.569 nan 8.270 nan 0.000 0.432 65 N N 0.199 118.786 118.700 -0.188 0.000 2.223 65 N HA -0.125 4.615 4.740 0.000 0.000 0.185 65 N C 1.750 177.209 175.510 -0.086 0.000 1.016 65 N CA 1.055 54.050 53.050 -0.092 0.000 0.863 65 N CB -0.213 38.287 38.487 0.022 0.000 0.983 65 N HN 0.079 nan 8.380 nan 0.000 0.429 66 V N 1.313 121.174 119.914 -0.090 0.000 2.490 66 V HA -0.186 3.934 4.120 0.000 0.000 0.250 66 V C 2.512 178.565 176.094 -0.068 0.000 1.061 66 V CA 2.053 64.319 62.300 -0.056 0.000 1.064 66 V CB -1.200 30.598 31.823 -0.041 0.000 0.670 66 V HN 0.518 nan 8.190 nan 0.000 0.461 67 T N -2.587 111.877 114.554 -0.150 0.000 2.896 67 T HA -0.191 4.159 4.350 0.000 0.000 0.263 67 T C 1.825 176.505 174.700 -0.033 0.000 1.050 67 T CA 1.217 63.250 62.100 -0.111 0.000 1.140 67 T CB -0.474 68.310 68.868 -0.139 0.000 0.877 67 T HN 0.475 nan 8.240 nan 0.000 0.457 68 H N 1.644 120.716 119.070 0.004 0.000 2.319 68 H HA 0.018 4.574 4.556 0.000 0.000 0.297 68 H C 2.223 177.554 175.328 0.004 0.000 1.097 68 H CA 1.243 57.294 56.048 0.004 0.000 1.285 68 H CB -0.830 28.934 29.762 0.003 0.000 1.368 68 H HN 0.235 nan 8.280 nan 0.000 0.495 69 L N 0.095 121.387 121.223 0.114 0.000 2.042 69 L HA -0.141 4.199 4.340 0.000 0.000 0.210 69 L C 2.586 179.482 176.870 0.044 0.000 1.076 69 L CA 0.930 55.808 54.840 0.063 0.000 0.749 69 L CB -1.144 40.938 42.059 0.037 0.000 0.893 69 L HN 0.173 nan 8.230 nan 0.000 0.432 70 L N -0.723 120.520 121.223 0.033 0.000 1.990 70 L HA -0.247 4.093 4.340 0.000 0.000 0.213 70 L C 2.609 179.502 176.870 0.037 0.000 1.072 70 L CA 1.821 56.676 54.840 0.027 0.000 0.755 70 L CB -0.860 41.207 42.059 0.014 0.000 0.889 70 L HN 0.363 nan 8.230 nan 0.000 0.432 71 Q N -0.998 118.834 119.800 0.053 0.000 2.135 71 Q HA -0.274 4.066 4.340 0.000 0.000 0.204 71 Q C 2.233 178.260 176.000 0.045 0.000 0.981 71 Q CA 1.723 57.559 55.803 0.055 0.000 0.856 71 Q CB -0.352 28.435 28.738 0.082 0.000 0.902 71 Q HN 0.569 nan 8.270 nan 0.000 0.425 72 Q N 0.947 120.775 119.800 0.046 0.000 2.050 72 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 72 Q C 1.735 177.749 176.000 0.024 0.000 0.980 72 Q CA 1.498 57.320 55.803 0.031 0.000 0.840 72 Q CB 0.021 28.778 28.738 0.031 0.000 0.898 72 Q HN 0.280 nan 8.270 nan 0.000 0.424 73 E N -0.128 120.086 120.200 0.024 0.000 2.107 73 E HA -0.083 4.267 4.350 0.000 0.000 0.191 73 E C 2.139 178.752 176.600 0.021 0.000 0.982 73 E CA 0.683 57.092 56.400 0.017 0.000 0.809 73 E CB -0.237 29.471 29.700 0.014 0.000 0.756 73 E HN 0.412 nan 8.360 nan 0.000 0.459 74 L N 0.931 122.172 121.223 0.031 0.000 2.079 74 L HA -0.172 4.168 4.340 0.000 0.000 0.210 74 L C 2.438 179.334 176.870 0.043 0.000 1.081 74 L CA 1.434 56.300 54.840 0.042 0.000 0.752 74 L CB -0.847 41.238 42.059 0.043 0.000 0.896 74 L HN 0.132 nan 8.230 nan 0.000 0.433 75 T N -0.822 113.752 114.554 0.033 0.000 2.777 75 T HA -0.171 4.179 4.350 0.000 0.000 0.266 75 T C 1.734 176.448 174.700 0.023 0.000 1.040 75 T CA 1.248 63.366 62.100 0.029 0.000 1.141 75 T CB -0.132 68.749 68.868 0.022 0.000 0.868 75 T HN 0.405 nan 8.240 nan 0.000 0.444 76 E N 1.049 121.257 120.200 0.013 0.000 2.110 76 E HA -0.041 4.310 4.350 0.000 0.000 0.193 76 E C 2.537 179.129 176.600 -0.012 0.000 0.988 76 E CA 0.895 57.293 56.400 -0.002 0.000 0.804 76 E CB -0.189 29.505 29.700 -0.010 0.000 0.745 76 E HN 0.479 nan 8.360 nan 0.000 0.458 77 A N 1.331 124.151 122.820 0.001 0.000 1.898 77 A HA -0.261 4.059 4.320 0.000 0.000 0.216 77 A C 2.135 179.754 177.584 0.058 0.000 1.181 77 A CA 1.586 53.616 52.037 -0.011 0.000 0.620 77 A CB -0.481 18.544 19.000 0.041 0.000 0.819 77 A HN 0.239 nan 8.150 nan 0.000 0.442 78 Q N 0.036 119.898 119.800 0.104 0.000 2.119 78 Q HA -0.223 4.117 4.340 0.000 0.000 0.201 78 Q C 2.099 178.164 176.000 0.109 0.000 0.972 78 Q CA 1.946 57.836 55.803 0.146 0.000 0.847 78 Q CB -0.204 28.591 28.738 0.095 0.000 0.903 78 Q HN 0.696 nan 8.270 nan 0.000 0.433 79 K N -0.584 119.847 120.400 0.052 0.000 2.147 79 K HA -0.122 4.198 4.320 0.000 0.000 0.205 79 K C 1.851 178.462 176.600 0.017 0.000 1.049 79 K CA 1.479 57.785 56.287 0.031 0.000 0.936 79 K CB -0.369 32.138 32.500 0.012 0.000 0.722 79 K HN 0.318 nan 8.250 nan 0.000 0.446 80 G N 0.327 109.108 108.800 -0.032 0.000 2.395 80 G HA2 -0.168 3.792 3.960 0.000 0.000 0.214 80 G HA3 -0.168 3.792 3.960 0.000 0.000 0.214 80 G C 1.135 175.985 174.900 -0.084 0.000 1.177 80 G CA 0.279 45.313 45.100 -0.110 0.000 0.794 80 G HN 0.234 nan 8.290 nan 0.000 0.532 81 F N 1.299 121.251 119.950 0.003 0.000 2.154 81 F HA -0.115 4.412 4.527 0.000 0.000 0.301 81 F C 3.024 178.826 175.800 0.003 0.000 1.087 81 F CA 1.550 59.552 58.000 0.003 0.000 1.274 81 F CB -0.445 38.557 39.000 0.003 0.000 1.009 81 F HN 0.197 nan 8.300 nan 0.000 0.485 82 Q N -0.582 119.332 119.800 0.190 0.000 2.230 82 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 82 Q C 1.582 177.624 176.000 0.071 0.000 0.963 82 Q CA 1.268 57.135 55.803 0.108 0.000 0.866 82 Q CB -0.119 28.663 28.738 0.075 0.000 0.931 82 Q HN 0.329 nan 8.270 nan 0.000 0.452 83 D N -0.327 120.103 120.400 0.051 0.000 2.194 83 D HA -0.074 4.566 4.640 0.000 0.000 0.204 83 D C 1.807 178.128 176.300 0.035 0.000 0.964 83 D CA 0.535 54.552 54.000 0.028 0.000 0.846 83 D CB 0.131 40.935 40.800 0.007 0.000 0.962 83 D HN 0.010 nan 8.370 nan 0.000 0.490 84 V N 0.903 120.846 119.914 0.050 0.000 2.427 84 V HA -0.187 3.933 4.120 0.000 0.000 0.248 84 V C 2.365 178.505 176.094 0.076 0.000 1.051 84 V CA 1.641 63.976 62.300 0.058 0.000 1.048 84 V CB -0.178 31.688 31.823 0.072 0.000 0.666 84 V HN 0.187 nan 8.190 nan 0.000 0.456 85 E N 0.008 120.265 120.200 0.095 0.000 2.152 85 E HA -0.148 4.202 4.350 0.000 0.000 0.192 85 E C 2.157 178.785 176.600 0.047 0.000 0.983 85 E CA 1.111 57.554 56.400 0.071 0.000 0.818 85 E CB -0.180 29.561 29.700 0.069 0.000 0.758 85 E HN 0.579 nan 8.360 nan 0.000 0.467 86 A N 0.717 123.561 122.820 0.041 0.000 1.898 86 A HA -0.226 4.094 4.320 0.000 0.000 0.216 86 A C 2.078 179.678 177.584 0.026 0.000 1.181 86 A CA 1.565 53.618 52.037 0.026 0.000 0.620 86 A CB -0.475 18.537 19.000 0.020 0.000 0.819 86 A HN 0.319 nan 8.150 nan 0.000 0.442 87 Q N -0.613 119.204 119.800 0.029 0.000 2.079 87 Q HA -0.059 4.281 4.340 0.000 0.000 0.200 87 Q C 2.402 178.422 176.000 0.034 0.000 0.974 87 Q CA 1.350 57.169 55.803 0.028 0.000 0.840 87 Q CB -0.421 28.331 28.738 0.023 0.000 0.898 87 Q HN 0.669 nan 8.270 nan 0.000 0.430 88 A N 0.972 123.815 122.820 0.038 0.000 1.986 88 A HA -0.201 4.119 4.320 0.000 0.000 0.220 88 A C 2.204 179.814 177.584 0.043 0.000 1.171 88 A CA 1.796 53.857 52.037 0.040 0.000 0.640 88 A CB -0.698 18.328 19.000 0.043 0.000 0.811 88 A HN 0.417 nan 8.150 nan 0.000 0.451 89 A N -1.704 121.141 122.820 0.041 0.000 1.935 89 A HA 0.063 4.383 4.320 0.000 0.000 0.214 89 A C 2.251 179.875 177.584 0.066 0.000 1.178 89 A CA 1.856 53.920 52.037 0.046 0.000 0.640 89 A CB -0.968 18.049 19.000 0.029 0.000 0.825 89 A HN 0.390 nan 8.150 nan 0.000 0.447 90 T N 0.505 115.090 114.554 0.053 0.000 2.708 90 T HA -0.066 4.284 4.350 0.000 0.000 0.266 90 T C 2.225 176.986 174.700 0.102 0.000 1.037 90 T CA 1.683 63.825 62.100 0.071 0.000 1.146 90 T CB -0.401 68.493 68.868 0.043 0.000 0.865 90 T HN 0.564 nan 8.240 nan 0.000 0.435 91 A N 2.014 124.873 122.820 0.066 0.000 1.855 91 A HA -0.134 4.186 4.320 0.000 0.000 0.215 91 A C 2.142 179.756 177.584 0.049 0.000 1.191 91 A CA 1.824 53.891 52.037 0.051 0.000 0.613 91 A CB -0.927 18.094 19.000 0.035 0.000 0.829 91 A HN 0.620 nan 8.150 nan 0.000 0.442 92 N N -1.622 117.111 118.700 0.054 0.000 2.149 92 N HA -0.246 4.494 4.740 0.000 0.000 0.188 92 N C 1.813 177.351 175.510 0.046 0.000 1.019 92 N CA 1.441 54.516 53.050 0.043 0.000 0.857 92 N CB -0.297 38.218 38.487 0.046 0.000 0.997 92 N HN 0.762 nan 8.380 nan 0.000 0.426 93 H N 0.718 119.792 119.070 0.006 0.000 2.321 93 H HA -0.026 4.530 4.556 0.000 0.000 0.300 93 H C 1.838 177.168 175.328 0.004 0.000 1.087 93 H CA 1.920 57.971 56.048 0.005 0.000 1.319 93 H CB -0.312 29.453 29.762 0.005 0.000 1.379 93 H HN 0.005 nan 8.280 nan 0.000 0.501 94 T N 0.683 115.222 114.554 -0.025 0.000 2.720 94 T HA -0.103 4.247 4.350 0.000 0.000 0.268 94 T C 1.177 175.818 174.700 -0.099 0.000 1.037 94 T CA 1.000 63.062 62.100 -0.063 0.000 1.144 94 T CB -0.443 68.436 68.868 0.019 0.000 0.864 94 T HN 0.051 nan 8.240 nan 0.000 0.444 101 S N 0.041 115.725 115.700 -0.026 0.000 2.387 101 S HA -0.045 4.425 4.470 0.000 0.000 0.226 101 S C 1.803 176.395 174.600 -0.013 0.000 1.026 101 S CA 1.512 59.701 58.200 -0.017 0.000 0.972 101 S CB -0.211 62.978 63.200 -0.017 0.000 0.814 101 S HN 0.540 nan 8.310 nan 0.000 0.477 102 L N 2.183 123.397 121.223 -0.015 0.000 2.027 102 L HA -0.093 4.247 4.340 0.000 0.000 0.206 102 L C 1.613 178.477 176.870 -0.010 0.000 1.074 102 L CA 1.818 56.650 54.840 -0.012 0.000 0.745 102 L CB -0.704 41.347 42.059 -0.013 0.000 0.898 102 L HN 0.074 nan 8.230 nan 0.000 0.433 103 D N -0.206 120.187 120.400 -0.011 0.000 2.104 103 D HA -0.187 4.453 4.640 0.000 0.000 0.194 103 D C 2.151 178.447 176.300 -0.007 0.000 0.994 103 D CA 1.649 55.644 54.000 -0.009 0.000 0.830 103 D CB -0.185 40.609 40.800 -0.010 0.000 0.959 103 D HN 0.495 nan 8.370 nan 0.000 0.452 104 A N 0.233 123.049 122.820 -0.007 0.000 1.968 104 A HA -0.115 4.205 4.320 0.000 0.000 0.217 104 A C 2.077 179.659 177.584 -0.004 0.000 1.169 104 A CA 1.394 53.428 52.037 -0.005 0.000 0.638 104 A CB -0.318 18.679 19.000 -0.005 0.000 0.812 104 A HN 0.091 nan 8.150 nan 0.000 0.446 105 E N 0.519 120.717 120.200 -0.005 0.000 2.072 105 E HA -0.132 4.218 4.350 0.000 0.000 0.191 105 E C 1.915 178.513 176.600 -0.003 0.000 0.985 105 E CA 1.696 58.094 56.400 -0.004 0.000 0.801 105 E CB -0.172 29.526 29.700 -0.004 0.000 0.750 105 E HN 0.601 nan 8.360 nan 0.000 0.452 106 K N -0.191 120.207 120.400 -0.004 0.000 2.025 106 K HA -0.045 4.275 4.320 0.000 0.000 0.207 106 K C 2.183 178.782 176.600 -0.002 0.000 1.049 106 K CA 1.119 57.404 56.287 -0.003 0.000 0.933 106 K CB -0.261 32.237 32.500 -0.004 0.000 0.714 106 K HN 0.166 nan 8.250 nan 0.000 0.438 107 A N 1.586 124.405 122.820 -0.002 0.000 1.892 107 A HA -0.291 4.029 4.320 0.000 0.000 0.218 107 A C 2.199 179.782 177.584 -0.001 0.000 1.188 107 A CA 1.709 53.745 52.037 -0.001 0.000 0.631 107 A CB -0.639 18.360 19.000 -0.002 0.000 0.822 107 A HN 0.377 nan 8.150 nan 0.000 0.447 108 Q N -0.756 119.043 119.800 -0.001 0.000 2.002 108 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 108 Q C 2.164 178.164 176.000 -0.000 0.000 0.988 108 Q CA 1.948 57.750 55.803 -0.000 0.000 0.843 108 Q CB -0.612 28.126 28.738 -0.000 0.000 0.908 108 Q HN 0.580 nan 8.270 nan 0.000 0.420 109 G N 0.810 109.609 108.800 -0.001 0.000 2.450 109 G HA2 -0.331 3.630 3.960 0.000 0.000 0.220 109 G HA3 -0.331 3.630 3.960 0.000 0.000 0.220 109 G C 1.258 176.158 174.900 -0.000 0.000 1.130 109 G CA 0.955 46.054 45.100 -0.001 0.000 0.760 109 G HN 0.533 nan 8.290 nan 0.000 0.557 110 Q N 0.139 119.939 119.800 -0.000 0.000 2.123 110 Q HA -0.037 4.303 4.340 0.000 0.000 0.199 110 Q C 2.413 178.413 176.000 0.001 0.000 0.966 110 Q CA 1.449 57.252 55.803 -0.000 0.000 0.845 110 Q CB -0.197 28.541 28.738 -0.000 0.000 0.907 110 Q HN 0.503 nan 8.270 nan 0.000 0.439 111 K N 0.478 120.878 120.400 0.001 0.000 2.001 111 K HA -0.200 4.120 4.320 0.000 0.000 0.208 111 K C 2.185 178.786 176.600 0.002 0.000 1.048 111 K CA 1.569 57.857 56.287 0.002 0.000 0.932 111 K CB -0.015 32.486 32.500 0.002 0.000 0.715 111 K HN -0.055 nan 8.250 nan 0.000 0.437 112 K N 0.480 120.881 120.400 0.001 0.000 2.063 112 K HA -0.118 4.202 4.320 0.000 0.000 0.208 112 K C 1.745 178.346 176.600 0.001 0.000 1.048 112 K CA 1.530 57.818 56.287 0.002 0.000 0.928 112 K CB -0.292 32.209 32.500 0.001 0.000 0.713 112 K HN 0.038 nan 8.250 nan 0.000 0.442 113 V N 1.042 120.957 119.914 0.001 0.000 2.295 113 V HA -0.243 3.877 4.120 0.000 0.000 0.246 113 V C 2.383 178.478 176.094 0.002 0.000 1.049 113 V CA 2.288 64.589 62.300 0.001 0.000 1.024 113 V CB -0.536 31.287 31.823 -0.000 0.000 0.648 113 V HN 0.524 nan 8.190 nan 0.000 0.447 114 E N -0.030 120.171 120.200 0.002 0.000 2.077 114 E HA -0.279 4.071 4.350 0.000 0.000 0.193 114 E C 2.279 178.882 176.600 0.005 0.000 0.989 114 E CA 1.541 57.943 56.400 0.004 0.000 0.800 114 E CB -0.127 29.575 29.700 0.004 0.000 0.746 114 E HN 0.697 nan 8.360 nan 0.000 0.452 115 E N 0.409 120.612 120.200 0.005 0.000 2.023 115 E HA -0.225 4.125 4.350 0.000 0.000 0.196 115 E C 2.299 178.903 176.600 0.006 0.000 1.003 115 E CA 1.394 57.798 56.400 0.006 0.000 0.809 115 E CB -0.147 29.556 29.700 0.005 0.000 0.755 115 E HN 0.336 nan 8.360 nan 0.000 0.449 116 L N 0.889 122.115 121.223 0.004 0.000 2.079 116 L HA -0.187 4.153 4.340 0.000 0.000 0.210 116 L C 2.592 179.464 176.870 0.002 0.000 1.081 116 L CA 1.092 55.934 54.840 0.003 0.000 0.752 116 L CB -0.379 41.681 42.059 0.001 0.000 0.896 116 L HN 0.131 nan 8.230 nan 0.000 0.433 117 E N 0.115 120.316 120.200 0.002 0.000 2.150 117 E HA -0.124 4.226 4.350 0.000 0.000 0.193 117 E C 2.212 178.814 176.600 0.005 0.000 0.985 117 E CA 1.156 57.556 56.400 0.000 0.000 0.814 117 E CB -0.209 29.491 29.700 -0.000 0.000 0.752 117 E HN 0.550 nan 8.360 nan 0.000 0.466 118 G N 1.280 110.086 108.800 0.011 0.000 2.418 118 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 118 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 118 G C 1.498 176.413 174.900 0.024 0.000 1.158 118 G CA 0.659 45.772 45.100 0.021 0.000 0.771 118 G HN 0.268 nan 8.290 nan 0.000 0.545 119 E N -0.194 120.016 120.200 0.016 0.000 2.110 119 E HA -0.075 4.275 4.350 0.000 0.000 0.193 119 E C 2.470 179.076 176.600 0.010 0.000 0.988 119 E CA 0.570 56.979 56.400 0.015 0.000 0.804 119 E CB -0.138 29.568 29.700 0.009 0.000 0.745 119 E HN 0.516 nan 8.360 nan 0.000 0.458 120 I N 0.718 121.288 120.570 0.000 0.000 2.252 120 I HA -0.264 3.906 4.170 0.000 0.000 0.245 120 I C 2.659 178.758 176.117 -0.030 0.000 1.102 120 I CA 1.596 62.889 61.300 -0.013 0.000 1.385 120 I CB -0.408 37.581 38.000 -0.017 0.000 1.064 120 I HN 0.297 nan 8.210 nan 0.000 0.414 121 T N -2.376 112.161 114.554 -0.027 0.000 2.746 121 T HA -0.163 4.187 4.350 0.000 0.000 0.267 121 T C 1.841 176.527 174.700 -0.022 0.000 1.039 121 T CA 1.822 63.877 62.100 -0.074 0.000 1.142 121 T CB -0.975 67.883 68.868 -0.018 0.000 0.866 121 T HN 0.221 nan 8.240 nan 0.000 0.444 122 T N 2.680 117.285 114.554 0.085 0.000 2.607 122 T HA -0.050 4.300 4.350 0.000 0.000 0.267 122 T C 1.791 176.539 174.700 0.081 0.000 1.049 122 T CA 1.369 63.549 62.100 0.134 0.000 1.162 122 T CB -0.635 68.279 68.868 0.078 0.000 0.863 122 T HN 0.123 nan 8.240 nan 0.000 0.424 123 L N 1.761 123.001 121.223 0.029 0.000 2.187 123 L HA -0.045 4.295 4.340 0.000 0.000 0.213 123 L C 2.249 179.115 176.870 -0.007 0.000 1.100 123 L CA 1.400 56.247 54.840 0.012 0.000 0.765 123 L CB -1.036 41.024 42.059 0.001 0.000 0.904 123 L HN 0.250 nan 8.230 nan 0.000 0.437 124 N N -1.255 117.413 118.700 -0.053 0.000 2.207 124 N HA -0.127 4.613 4.740 0.000 0.000 0.182 124 N C 1.831 177.290 175.510 -0.085 0.000 1.020 124 N CA 0.972 53.965 53.050 -0.096 0.000 0.858 124 N CB -0.156 38.235 38.487 -0.160 0.000 0.991 124 N HN 0.503 nan 8.380 nan 0.000 0.427 125 H N 0.902 119.972 119.070 -0.000 0.000 2.352 125 H HA -0.009 4.547 4.556 0.000 0.000 0.299 125 H C 1.910 177.238 175.328 -0.000 0.000 1.097 125 H CA 1.447 57.495 56.048 -0.000 0.000 1.311 125 H CB 0.264 30.026 29.762 -0.000 0.000 1.377 125 H HN 0.150 nan 8.280 nan 0.000 0.504 126 K N 0.005 120.474 120.400 0.116 0.000 2.097 126 K HA -0.111 4.209 4.320 0.000 0.000 0.205 126 K C 1.979 178.601 176.600 0.038 0.000 1.050 126 K CA 0.887 57.212 56.287 0.063 0.000 0.938 126 K CB -0.071 32.456 32.500 0.045 0.000 0.718 126 K HN 0.102 nan 8.250 nan 0.000 0.442 127 L N 1.652 122.890 121.223 0.024 0.000 2.109 127 L HA -0.145 4.195 4.340 0.000 0.000 0.207 127 L C 2.246 179.123 176.870 0.011 0.000 1.086 127 L CA 1.584 56.430 54.840 0.010 0.000 0.760 127 L CB -0.317 41.740 42.059 -0.003 0.000 0.910 127 L HN 0.167 nan 8.230 nan 0.000 0.437 128 Q N -0.351 119.458 119.800 0.016 0.000 1.985 128 Q HA -0.256 4.084 4.340 0.000 0.000 0.207 128 Q C 1.910 177.925 176.000 0.025 0.000 0.996 128 Q CA 2.165 57.980 55.803 0.020 0.000 0.851 128 Q CB -0.358 28.400 28.738 0.034 0.000 0.921 128 Q HN 0.555 nan 8.270 nan 0.000 0.418 129 D N 0.099 120.521 120.400 0.036 0.000 2.157 129 D HA -0.206 4.434 4.640 0.000 0.000 0.191 129 D C 1.699 178.010 176.300 0.018 0.000 1.004 129 D CA 1.616 55.633 54.000 0.028 0.000 0.854 129 D CB -0.233 40.585 40.800 0.031 0.000 0.936 129 D HN 0.317 nan 8.370 nan 0.000 0.446 130 A N 0.404 123.235 122.820 0.017 0.000 1.902 130 A HA -0.148 4.172 4.320 0.000 0.000 0.217 130 A C 2.487 180.076 177.584 0.009 0.000 1.181 130 A CA 1.992 54.036 52.037 0.012 0.000 0.623 130 A CB -0.480 18.526 19.000 0.010 0.000 0.818 130 A HN 0.193 nan 8.150 nan 0.000 0.443 131 S N -0.021 115.684 115.700 0.009 0.000 2.368 131 S HA 0.014 4.484 4.470 0.000 0.000 0.224 131 S C 2.325 176.929 174.600 0.007 0.000 1.029 131 S CA 1.041 59.245 58.200 0.007 0.000 0.988 131 S CB -0.500 62.703 63.200 0.005 0.000 0.838 131 S HN 0.798 nan 8.310 nan 0.000 0.462 132 A N 1.643 124.469 122.820 0.010 0.000 1.892 132 A HA -0.204 4.116 4.320 0.000 0.000 0.218 132 A C 2.076 179.664 177.584 0.008 0.000 1.188 132 A CA 2.031 54.073 52.037 0.009 0.000 0.631 132 A CB -0.701 18.306 19.000 0.013 0.000 0.822 132 A HN 0.439 nan 8.150 nan 0.000 0.447 133 E N -0.283 119.922 120.200 0.008 0.000 2.077 133 E HA -0.101 4.249 4.350 0.000 0.000 0.193 133 E C 1.863 178.466 176.600 0.005 0.000 0.989 133 E CA 1.325 57.729 56.400 0.006 0.000 0.800 133 E CB -0.428 29.276 29.700 0.007 0.000 0.746 133 E HN 0.235 nan 8.360 nan 0.000 0.452 134 V N 1.211 121.128 119.914 0.005 0.000 2.287 134 V HA -0.246 3.874 4.120 0.000 0.000 0.248 134 V C 2.274 178.370 176.094 0.003 0.000 1.053 134 V CA 2.138 64.441 62.300 0.004 0.000 1.027 134 V CB -0.473 31.352 31.823 0.003 0.000 0.646 134 V HN 0.285 nan 8.190 nan 0.000 0.447 135 E N -0.249 119.953 120.200 0.004 0.000 2.072 135 E HA -0.201 4.149 4.350 0.000 0.000 0.191 135 E C 2.309 178.911 176.600 0.003 0.000 0.985 135 E CA 1.109 57.511 56.400 0.003 0.000 0.801 135 E CB -0.381 29.321 29.700 0.004 0.000 0.750 135 E HN 0.498 nan 8.360 nan 0.000 0.452 136 R N 0.307 120.810 120.500 0.004 0.000 2.094 136 R HA -0.176 4.164 4.340 0.000 0.000 0.239 136 R C 2.269 178.570 176.300 0.003 0.000 1.137 136 R CA 1.232 57.334 56.100 0.003 0.000 0.943 136 R CB -0.221 30.081 30.300 0.004 0.000 0.850 136 R HN 0.071 nan 8.270 nan 0.000 0.433 137 L N 0.883 122.107 121.223 0.003 0.000 2.046 137 L HA -0.120 4.220 4.340 0.000 0.000 0.208 137 L C 2.460 179.331 176.870 0.002 0.000 1.077 137 L CA 1.654 56.496 54.840 0.002 0.000 0.747 137 L CB -0.806 41.254 42.059 0.002 0.000 0.896 137 L HN 0.174 nan 8.230 nan 0.000 0.432 138 R N -0.990 119.512 120.500 0.002 0.000 2.083 138 R HA -0.152 4.188 4.340 0.000 0.000 0.237 138 R C 2.389 178.690 176.300 0.002 0.000 1.137 138 R CA 1.499 57.600 56.100 0.002 0.000 0.951 138 R CB -0.198 30.103 30.300 0.002 0.000 0.851 138 R HN 0.319 nan 8.270 nan 0.000 0.434 139 R N 0.016 120.517 120.500 0.002 0.000 2.073 139 R HA -0.160 4.180 4.340 0.000 0.000 0.234 139 R C 2.223 178.524 176.300 0.002 0.000 1.134 139 R CA 1.584 57.685 56.100 0.002 0.000 0.952 139 R CB -0.237 30.064 30.300 0.002 0.000 0.850 139 R HN 0.292 nan 8.270 nan 0.000 0.433 140 E N 0.466 120.667 120.200 0.002 0.000 2.268 140 E HA -0.146 4.204 4.350 0.000 0.000 0.195 140 E C 1.706 178.307 176.600 0.001 0.000 0.995 140 E CA 0.700 57.101 56.400 0.001 0.000 0.836 140 E CB 0.055 29.756 29.700 0.002 0.000 0.763 140 E HN 0.293 nan 8.360 nan 0.000 0.491 141 N N 0.098 118.799 118.700 0.001 0.000 2.135 141 N HA -0.183 4.557 4.740 0.000 0.000 0.186 141 N C 1.892 177.403 175.510 0.001 0.000 1.027 141 N CA 0.965 54.016 53.050 0.001 0.000 0.849 141 N CB 0.021 38.509 38.487 0.001 0.000 1.002 141 N HN 0.247 nan 8.380 nan 0.000 0.425 142 Q N 0.677 120.477 119.800 0.001 0.000 2.172 142 Q HA -0.055 4.285 4.340 0.000 0.000 0.200 142 Q C 2.035 178.035 176.000 0.001 0.000 0.964 142 Q CA 0.762 56.566 55.803 0.001 0.000 0.855 142 Q CB 0.296 29.035 28.738 0.001 0.000 0.918 142 Q HN 0.142 nan 8.270 nan 0.000 0.444 143 V N 1.004 120.918 119.914 0.001 0.000 2.343 143 V HA -0.278 3.842 4.120 0.000 0.000 0.247 143 V C 2.218 178.313 176.094 0.001 0.000 1.051 143 V CA 1.496 63.797 62.300 0.001 0.000 1.036 143 V CB -0.420 31.404 31.823 0.001 0.000 0.654 143 V HN 0.418 nan 8.190 nan 0.000 0.451 144 L N -0.268 120.955 121.223 0.001 0.000 2.217 144 L HA -0.094 4.246 4.340 0.000 0.000 0.211 144 L C 2.644 179.514 176.870 0.001 0.000 1.107 144 L CA 1.440 56.281 54.840 0.001 0.000 0.783 144 L CB -0.559 41.501 42.059 0.001 0.000 0.919 144 L HN 0.400 nan 8.230 nan 0.000 0.442 145 S N -0.244 115.456 115.700 0.001 0.000 2.382 145 S HA -0.127 4.343 4.470 0.000 0.000 0.228 145 S C 1.926 176.527 174.600 0.001 0.000 1.027 145 S CA 1.123 59.323 58.200 0.001 0.000 0.991 145 S CB -0.010 63.190 63.200 0.001 0.000 0.823 145 S HN 0.190 nan 8.310 nan 0.000 0.469 146 V N 2.298 122.212 119.914 0.001 0.000 2.323 146 V HA -0.074 4.046 4.120 0.000 0.000 0.244 146 V C 2.677 178.771 176.094 0.001 0.000 1.041 146 V CA 1.611 63.911 62.300 0.001 0.000 1.025 146 V CB -0.725 31.099 31.823 0.001 0.000 0.656 146 V HN 0.423 nan 8.190 nan 0.000 0.451 147 R N -0.456 120.044 120.500 0.001 0.000 2.168 147 R HA -0.274 4.066 4.340 0.000 0.000 0.242 147 R C 2.206 178.507 176.300 0.000 0.000 1.123 147 R CA 2.524 58.624 56.100 0.000 0.000 0.928 147 R CB -0.768 29.532 30.300 0.001 0.000 0.873 147 R HN 0.431 nan 8.270 nan 0.000 0.434 148 I N 0.129 120.700 120.570 0.000 0.000 2.277 148 I HA -0.046 4.124 4.170 0.000 0.000 0.243 148 I C 0.976 177.094 176.117 0.000 0.000 1.094 148 I CA 1.002 62.302 61.300 0.000 0.000 1.393 148 I CB -0.249 37.751 38.000 0.000 0.000 1.078 148 I HN 0.191 nan 8.210 nan 0.000 0.417 149 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