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_I 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 1.805 124.625 122.820 0.000 0.000 1.970 52 A HA 0.674 4.994 4.320 0.001 0.000 0.204 52 A C 2.376 179.961 177.584 0.000 0.000 1.325 52 A CA 1.179 53.217 52.037 0.000 0.000 0.767 52 A CB -0.266 18.734 19.000 0.001 0.000 0.949 52 A HN 0.328 nan 8.150 nan 0.000 0.481 53 A N 0.481 123.301 122.820 0.000 0.000 1.948 53 A HA -0.209 4.111 4.320 0.001 0.000 0.220 53 A C 2.204 179.788 177.584 -0.000 0.000 1.177 53 A CA 1.792 53.829 52.037 0.000 0.000 0.636 53 A CB -0.481 18.519 19.000 -0.000 0.000 0.815 53 A HN 0.519 nan 8.150 nan 0.000 0.449 54 R N -0.860 119.640 120.500 -0.000 0.000 2.093 54 R HA -0.062 4.279 4.340 0.001 0.000 0.224 54 R C 1.459 177.759 176.300 0.000 0.000 1.101 54 R CA 1.265 57.365 56.100 -0.000 0.000 0.979 54 R CB -0.310 29.990 30.300 -0.000 0.000 0.877 54 R HN 0.437 nan 8.270 nan 0.000 0.441 55 D N -0.215 120.186 120.400 0.000 0.000 2.144 55 D HA -0.074 4.567 4.640 0.001 0.000 0.200 55 D C 1.819 178.120 176.300 0.001 0.000 0.978 55 D CA 1.314 55.314 54.000 0.001 0.000 0.833 55 D CB -0.419 40.382 40.800 0.001 0.000 0.961 55 D HN 0.319 nan 8.370 nan 0.000 0.470 56 G N 0.785 109.586 108.800 0.001 0.000 2.453 56 G HA2 -0.233 3.728 3.960 0.001 0.000 0.215 56 G HA3 -0.233 3.728 3.960 0.001 0.000 0.215 56 G C 1.572 176.472 174.900 0.001 0.000 1.201 56 G CA 0.537 45.638 45.100 0.001 0.000 0.784 56 G HN 0.236 nan 8.290 nan 0.000 0.545 57 L N 0.656 121.879 121.223 0.000 0.000 2.043 57 L HA -0.076 4.265 4.340 0.001 0.000 0.212 57 L C 2.831 179.701 176.870 -0.000 0.000 1.075 57 L CA 2.389 57.228 54.840 -0.000 0.000 0.752 57 L CB -0.459 41.599 42.059 -0.001 0.000 0.891 57 L HN 0.283 nan 8.230 nan 0.000 0.432 58 R N -1.011 119.489 120.500 0.000 0.000 2.096 58 R HA -0.157 4.184 4.340 0.001 0.000 0.235 58 R C 2.142 178.443 176.300 0.002 0.000 1.127 58 R CA 1.346 57.447 56.100 0.001 0.000 0.968 58 R CB -0.315 29.986 30.300 0.001 0.000 0.861 58 R HN 0.503 nan 8.270 nan 0.000 0.440 59 A N 0.467 123.288 122.820 0.002 0.000 1.873 59 A HA 0.027 4.348 4.320 0.001 0.000 0.215 59 A C 1.221 178.807 177.584 0.004 0.000 1.186 59 A CA 0.885 52.924 52.037 0.003 0.000 0.616 59 A CB -0.512 18.489 19.000 0.003 0.000 0.823 59 A HN 0.157 nan 8.150 nan 0.000 0.442 63 A N 2.049 124.876 122.820 0.012 0.000 1.948 63 A HA -0.175 4.146 4.320 0.001 0.000 0.220 63 A C 2.113 179.709 177.584 0.021 0.000 1.177 63 A CA 1.638 53.684 52.037 0.015 0.000 0.636 63 A CB -0.485 18.521 19.000 0.011 0.000 0.815 63 A HN 0.041 nan 8.150 nan 0.000 0.449 64 R N -0.604 119.906 120.500 0.017 0.000 2.073 64 R HA -0.073 4.268 4.340 0.001 0.000 0.229 64 R C 1.818 178.142 176.300 0.040 0.000 1.120 64 R CA 1.237 57.349 56.100 0.021 0.000 0.967 64 R CB -0.385 29.916 30.300 0.002 0.000 0.862 64 R HN 0.567 nan 8.270 nan 0.000 0.436 65 N N 0.343 119.063 118.700 0.034 0.000 2.166 65 N HA -0.131 4.609 4.740 0.001 0.000 0.186 65 N C 1.798 177.358 175.510 0.084 0.000 1.019 65 N CA 1.188 54.271 53.050 0.056 0.000 0.856 65 N CB -0.047 38.461 38.487 0.035 0.000 0.993 65 N HN 0.036 nan 8.380 nan 0.000 0.426 66 V N 1.264 121.210 119.914 0.054 0.000 2.591 66 V HA -0.143 3.978 4.120 0.001 0.000 0.249 66 V C 2.636 178.759 176.094 0.047 0.000 1.053 66 V CA 1.869 64.195 62.300 0.043 0.000 1.068 66 V CB -0.900 30.939 31.823 0.026 0.000 0.689 66 V HN 0.498 nan 8.190 nan 0.000 0.462 67 T N -1.632 112.957 114.554 0.057 0.000 2.746 67 T HA -0.325 4.025 4.350 0.001 0.000 0.267 67 T C 1.873 176.622 174.700 0.082 0.000 1.039 67 T CA 1.989 64.123 62.100 0.057 0.000 1.142 67 T CB -0.599 68.302 68.868 0.054 0.000 0.866 67 T HN 0.526 nan 8.240 nan 0.000 0.444 68 H N 0.994 120.065 119.070 0.003 0.000 2.387 68 H HA 0.050 4.607 4.556 0.001 0.000 0.299 68 H C 1.908 177.237 175.328 0.002 0.000 1.099 68 H CA 1.365 57.414 56.048 0.002 0.000 1.315 68 H CB -0.620 29.143 29.762 0.002 0.000 1.380 68 H HN 0.224 nan 8.280 nan 0.000 0.513 69 L N -0.395 120.820 121.223 -0.014 0.000 1.970 69 L HA -0.162 4.179 4.340 0.001 0.000 0.212 69 L C 2.448 179.283 176.870 -0.057 0.000 1.071 69 L CA 1.326 56.136 54.840 -0.050 0.000 0.751 69 L CB -1.221 40.836 42.059 -0.003 0.000 0.889 69 L HN 0.304 nan 8.230 nan 0.000 0.432 70 L N -0.734 120.474 121.223 -0.025 0.000 2.103 70 L HA -0.316 4.024 4.340 0.001 0.000 0.215 70 L C 2.605 179.450 176.870 -0.043 0.000 1.080 70 L CA 1.815 56.641 54.840 -0.023 0.000 0.764 70 L CB -0.585 41.473 42.059 -0.001 0.000 0.890 70 L HN 0.431 nan 8.230 nan 0.000 0.435 71 Q N -1.929 117.830 119.800 -0.069 0.000 2.172 71 Q HA -0.194 4.147 4.340 0.001 0.000 0.200 71 Q C 2.223 178.157 176.000 -0.110 0.000 0.964 71 Q CA 1.169 56.924 55.803 -0.080 0.000 0.855 71 Q CB -0.050 28.651 28.738 -0.063 0.000 0.918 71 Q HN 0.627 nan 8.270 nan 0.000 0.444 72 Q N 0.170 119.871 119.800 -0.164 0.000 2.016 72 Q HA -0.159 4.182 4.340 0.001 0.000 0.200 72 Q C 1.919 177.872 176.000 -0.078 0.000 0.978 72 Q CA 0.824 56.548 55.803 -0.132 0.000 0.833 72 Q CB 0.163 28.812 28.738 -0.148 0.000 0.895 72 Q HN 0.294 nan 8.270 nan 0.000 0.427 73 E N 0.850 121.010 120.200 -0.067 0.000 2.130 73 E HA -0.183 4.168 4.350 0.001 0.000 0.196 73 E C 2.076 178.652 176.600 -0.040 0.000 0.998 73 E CA 0.832 57.202 56.400 -0.049 0.000 0.806 73 E CB -0.268 29.408 29.700 -0.040 0.000 0.738 73 E HN 0.384 nan 8.360 nan 0.000 0.459 74 L N 0.495 121.699 121.223 -0.032 0.000 2.131 74 L HA -0.173 4.168 4.340 0.001 0.000 0.210 74 L C 2.458 179.323 176.870 -0.008 0.000 1.092 74 L CA 1.303 56.137 54.840 -0.010 0.000 0.759 74 L CB -0.582 41.477 42.059 0.000 0.000 0.903 74 L HN 0.146 nan 8.230 nan 0.000 0.435 75 T N -0.721 113.819 114.554 -0.023 0.000 2.737 75 T HA -0.162 4.188 4.350 0.001 0.000 0.265 75 T C 1.725 176.412 174.700 -0.021 0.000 1.038 75 T CA 1.208 63.298 62.100 -0.016 0.000 1.144 75 T CB -0.065 68.787 68.868 -0.026 0.000 0.866 75 T HN 0.382 nan 8.240 nan 0.000 0.434 76 E N 1.047 121.225 120.200 -0.037 0.000 2.085 76 E HA -0.148 4.203 4.350 0.001 0.000 0.194 76 E C 2.519 179.078 176.600 -0.067 0.000 0.994 76 E CA 1.106 57.477 56.400 -0.048 0.000 0.801 76 E CB -0.231 29.436 29.700 -0.054 0.000 0.743 76 E HN 0.465 nan 8.360 nan 0.000 0.453 77 A N 1.327 124.105 122.820 -0.070 0.000 1.940 77 A HA -0.296 4.024 4.320 0.001 0.000 0.219 77 A C 2.140 179.674 177.584 -0.083 0.000 1.176 77 A CA 1.859 53.824 52.037 -0.121 0.000 0.631 77 A CB -0.560 18.398 19.000 -0.070 0.000 0.814 77 A HN 0.281 nan 8.150 nan 0.000 0.446 78 Q N -0.174 119.637 119.800 0.018 0.000 2.046 78 Q HA -0.206 4.134 4.340 0.001 0.000 0.200 78 Q C 2.138 178.181 176.000 0.071 0.000 0.975 78 Q CA 1.898 57.759 55.803 0.097 0.000 0.836 78 Q CB -0.218 28.563 28.738 0.072 0.000 0.896 78 Q HN 0.668 nan 8.270 nan 0.000 0.428 79 K N -0.562 119.847 120.400 0.016 0.000 2.152 79 K HA -0.142 4.179 4.320 0.001 0.000 0.206 79 K C 1.848 178.444 176.600 -0.006 0.000 1.048 79 K CA 1.497 57.789 56.287 0.008 0.000 0.933 79 K CB -0.397 32.098 32.500 -0.010 0.000 0.721 79 K HN 0.360 nan 8.250 nan 0.000 0.447 80 G N 0.119 108.877 108.800 -0.070 0.000 2.394 80 G HA2 -0.171 3.790 3.960 0.001 0.000 0.215 80 G HA3 -0.171 3.790 3.960 0.001 0.000 0.215 80 G C 1.115 175.961 174.900 -0.090 0.000 1.165 80 G CA 0.218 45.239 45.100 -0.131 0.000 0.784 80 G HN 0.235 nan 8.290 nan 0.000 0.535 81 F N 1.148 121.094 119.950 -0.007 0.000 2.269 81 F HA 0.010 4.537 4.527 0.001 0.000 0.301 81 F C 2.939 178.734 175.800 -0.007 0.000 1.082 81 F CA 1.027 59.023 58.000 -0.007 0.000 1.360 81 F CB -0.257 38.739 39.000 -0.007 0.000 1.041 81 F HN 0.212 nan 8.300 nan 0.000 0.512 82 Q N -0.450 119.460 119.800 0.184 0.000 2.163 82 Q HA -0.125 4.216 4.340 0.001 0.000 0.198 82 Q C 1.699 177.742 176.000 0.072 0.000 0.954 82 Q CA 1.175 57.043 55.803 0.108 0.000 0.851 82 Q CB -0.120 28.663 28.738 0.076 0.000 0.928 82 Q HN 0.229 nan 8.270 nan 0.000 0.459 83 D N 0.152 120.585 120.400 0.053 0.000 2.149 83 D HA -0.135 4.506 4.640 0.001 0.000 0.198 83 D C 1.855 178.178 176.300 0.038 0.000 0.990 83 D CA 0.784 54.804 54.000 0.032 0.000 0.839 83 D CB -0.105 40.702 40.800 0.011 0.000 0.948 83 D HN 0.017 nan 8.370 nan 0.000 0.460 84 V N 0.603 120.553 119.914 0.060 0.000 2.295 84 V HA -0.241 3.880 4.120 0.001 0.000 0.246 84 V C 2.443 178.571 176.094 0.057 0.000 1.049 84 V CA 1.943 64.283 62.300 0.067 0.000 1.024 84 V CB -0.368 31.530 31.823 0.124 0.000 0.648 84 V HN 0.189 nan 8.190 nan 0.000 0.447 85 E N 0.158 120.399 120.200 0.068 0.000 2.085 85 E HA -0.227 4.124 4.350 0.001 0.000 0.194 85 E C 2.138 178.745 176.600 0.012 0.000 0.994 85 E CA 1.580 57.999 56.400 0.032 0.000 0.801 85 E CB -0.330 29.386 29.700 0.027 0.000 0.743 85 E HN 0.565 nan 8.360 nan 0.000 0.453 86 A N 0.332 123.166 122.820 0.023 0.000 1.933 86 A HA -0.234 4.086 4.320 0.001 0.000 0.218 86 A C 2.086 179.674 177.584 0.007 0.000 1.175 86 A CA 1.693 53.740 52.037 0.018 0.000 0.628 86 A CB -0.497 18.520 19.000 0.028 0.000 0.814 86 A HN 0.352 nan 8.150 nan 0.000 0.444 87 Q N -0.647 119.159 119.800 0.009 0.000 2.083 87 Q HA 0.011 4.352 4.340 0.001 0.000 0.198 87 Q C 2.419 178.410 176.000 -0.014 0.000 0.969 87 Q CA 1.237 57.042 55.803 0.004 0.000 0.838 87 Q CB -0.389 28.354 28.738 0.008 0.000 0.900 87 Q HN 0.666 nan 8.270 nan 0.000 0.436 88 A N 1.137 123.947 122.820 -0.017 0.000 1.908 88 A HA -0.181 4.139 4.320 0.001 0.000 0.218 88 A C 2.262 179.795 177.584 -0.085 0.000 1.181 88 A CA 1.798 53.813 52.037 -0.036 0.000 0.627 88 A CB -0.853 18.132 19.000 -0.026 0.000 0.818 88 A HN 0.403 nan 8.150 nan 0.000 0.445 89 A N -1.703 121.053 122.820 -0.107 0.000 1.968 89 A HA 0.026 4.346 4.320 0.001 0.000 0.217 89 A C 2.258 179.623 177.584 -0.366 0.000 1.169 89 A CA 2.010 53.907 52.037 -0.234 0.000 0.638 89 A CB -0.968 17.939 19.000 -0.155 0.000 0.812 89 A HN 0.414 nan 8.150 nan 0.000 0.446 90 T N 0.172 114.650 114.554 -0.127 0.000 2.737 90 T HA -0.000 4.351 4.350 0.001 0.000 0.265 90 T C 2.285 176.968 174.700 -0.029 0.000 1.038 90 T CA 1.535 63.628 62.100 -0.011 0.000 1.144 90 T CB -0.416 68.475 68.868 0.038 0.000 0.866 90 T HN 0.571 nan 8.240 nan 0.000 0.434 91 A N 2.272 125.065 122.820 -0.045 0.000 1.883 91 A HA -0.193 4.128 4.320 0.001 0.000 0.217 91 A C 2.242 179.802 177.584 -0.040 0.000 1.186 91 A CA 1.692 53.713 52.037 -0.026 0.000 0.624 91 A CB -0.789 18.197 19.000 -0.024 0.000 0.822 91 A HN 0.495 nan 8.150 nan 0.000 0.444 92 N N -1.154 117.484 118.700 -0.102 0.000 2.166 92 N HA -0.177 4.564 4.740 0.001 0.000 0.186 92 N C 1.604 177.087 175.510 -0.045 0.000 1.019 92 N CA 1.470 54.460 53.050 -0.100 0.000 0.856 92 N CB -0.398 37.994 38.487 -0.159 0.000 0.993 92 N HN 0.585 nan 8.380 nan 0.000 0.426 93 H N 0.657 119.729 119.070 0.004 0.000 2.353 93 H HA -0.029 4.528 4.556 0.001 0.000 0.300 93 H C 1.995 177.325 175.328 0.003 0.000 1.090 93 H CA 1.236 57.286 56.048 0.003 0.000 1.327 93 H CB -0.647 29.117 29.762 0.004 0.000 1.383 93 H HN 0.188 nan 8.280 nan 0.000 0.508 94 T N 1.387 116.014 114.554 0.122 0.000 2.777 94 T HA -0.027 4.324 4.350 0.001 0.000 0.266 94 T C 1.430 176.157 174.700 0.046 0.000 1.040 94 T CA 0.485 62.627 62.100 0.070 0.000 1.141 94 T CB -0.279 68.617 68.868 0.046 0.000 0.868 94 T HN -0.043 nan 8.240 nan 0.000 0.444 101 S N 0.219 115.923 115.700 0.007 0.000 2.387 101 S HA 0.046 4.517 4.470 0.001 0.000 0.226 101 S C 1.815 176.418 174.600 0.005 0.000 1.026 101 S CA 1.147 59.350 58.200 0.006 0.000 0.972 101 S CB -0.298 62.906 63.200 0.006 0.000 0.814 101 S HN 0.453 nan 8.310 nan 0.000 0.477 102 L N 1.722 122.948 121.223 0.006 0.000 1.970 102 L HA -0.203 4.138 4.340 0.001 0.000 0.212 102 L C 2.024 178.896 176.870 0.004 0.000 1.071 102 L CA 1.826 56.669 54.840 0.005 0.000 0.751 102 L CB -0.738 41.324 42.059 0.005 0.000 0.889 102 L HN 0.270 nan 8.230 nan 0.000 0.432 103 D N -0.154 120.249 120.400 0.005 0.000 2.123 103 D HA -0.182 4.459 4.640 0.001 0.000 0.196 103 D C 2.067 178.369 176.300 0.003 0.000 0.992 103 D CA 1.511 55.513 54.000 0.004 0.000 0.833 103 D CB 0.011 40.814 40.800 0.004 0.000 0.954 103 D HN 0.416 nan 8.370 nan 0.000 0.455 104 A N 0.577 123.399 122.820 0.003 0.000 1.969 104 A HA -0.170 4.151 4.320 0.001 0.000 0.218 104 A C 2.106 179.691 177.584 0.002 0.000 1.169 104 A CA 1.614 53.652 52.037 0.002 0.000 0.635 104 A CB -0.313 18.688 19.000 0.002 0.000 0.810 104 A HN 0.119 nan 8.150 nan 0.000 0.445 105 E N 0.449 120.651 120.200 0.002 0.000 2.072 105 E HA -0.111 4.240 4.350 0.001 0.000 0.190 105 E C 1.902 178.503 176.600 0.002 0.000 0.982 105 E CA 1.601 58.002 56.400 0.002 0.000 0.803 105 E CB -0.210 29.491 29.700 0.002 0.000 0.755 105 E HN 0.579 nan 8.360 nan 0.000 0.453 106 K N 0.026 120.427 120.400 0.002 0.000 2.063 106 K HA -0.129 4.191 4.320 0.001 0.000 0.208 106 K C 2.147 178.748 176.600 0.001 0.000 1.048 106 K CA 1.241 57.529 56.287 0.002 0.000 0.928 106 K CB -0.242 32.259 32.500 0.002 0.000 0.713 106 K HN 0.192 nan 8.250 nan 0.000 0.442 107 A N 1.458 124.279 122.820 0.002 0.000 1.855 107 A HA -0.251 4.069 4.320 0.001 0.000 0.215 107 A C 2.190 179.774 177.584 0.001 0.000 1.191 107 A CA 1.582 53.620 52.037 0.001 0.000 0.613 107 A CB -0.677 18.324 19.000 0.002 0.000 0.829 107 A HN 0.384 nan 8.150 nan 0.000 0.442 108 Q N -0.488 119.313 119.800 0.001 0.000 2.112 108 Q HA -0.172 4.168 4.340 0.001 0.000 0.206 108 Q C 1.997 177.997 176.000 0.000 0.000 0.987 108 Q CA 2.050 57.853 55.803 0.001 0.000 0.858 108 Q CB -0.563 28.175 28.738 0.001 0.000 0.905 108 Q HN 0.576 nan 8.270 nan 0.000 0.420 109 G N 0.492 109.293 108.800 0.000 0.000 2.402 109 G HA2 -0.321 3.640 3.960 0.001 0.000 0.216 109 G HA3 -0.321 3.640 3.960 0.001 0.000 0.216 109 G C 1.247 176.147 174.900 -0.000 0.000 1.162 109 G CA 0.770 45.870 45.100 0.000 0.000 0.777 109 G HN 0.518 nan 8.290 nan 0.000 0.539 110 Q N 0.129 119.930 119.800 0.000 0.000 2.061 110 Q HA -0.136 4.205 4.340 0.001 0.000 0.204 110 Q C 2.449 178.450 176.000 0.000 0.000 0.984 110 Q CA 1.824 57.627 55.803 0.000 0.000 0.846 110 Q CB -0.197 28.541 28.738 0.001 0.000 0.902 110 Q HN 0.496 nan 8.270 nan 0.000 0.421 111 K N -0.007 120.393 120.400 0.000 0.000 2.097 111 K HA -0.185 4.136 4.320 0.001 0.000 0.205 111 K C 2.084 178.684 176.600 0.000 0.000 1.050 111 K CA 1.358 57.645 56.287 0.001 0.000 0.938 111 K CB 0.044 32.544 32.500 0.001 0.000 0.718 111 K HN -0.057 nan 8.250 nan 0.000 0.442 112 K N 0.345 120.745 120.400 -0.000 0.000 2.097 112 K HA -0.067 4.254 4.320 0.001 0.000 0.205 112 K C 1.704 178.303 176.600 -0.001 0.000 1.050 112 K CA 1.048 57.335 56.287 -0.001 0.000 0.938 112 K CB -0.082 32.417 32.500 -0.001 0.000 0.718 112 K HN -0.039 nan 8.250 nan 0.000 0.442 113 V N 0.823 120.736 119.914 -0.002 0.000 2.407 113 V HA -0.203 3.917 4.120 0.001 0.000 0.248 113 V C 2.232 178.324 176.094 -0.003 0.000 1.055 113 V CA 2.058 64.357 62.300 -0.003 0.000 1.049 113 V CB -0.453 31.368 31.823 -0.002 0.000 0.662 113 V HN 0.415 nan 8.190 nan 0.000 0.455 114 E N 0.647 120.846 120.200 -0.001 0.000 2.017 114 E HA -0.246 4.105 4.350 0.001 0.000 0.193 114 E C 2.224 178.824 176.600 -0.001 0.000 0.997 114 E CA 1.918 58.318 56.400 -0.001 0.000 0.804 114 E CB -0.387 29.314 29.700 0.001 0.000 0.757 114 E HN 0.634 nan 8.360 nan 0.000 0.448 115 E N -0.140 120.060 120.200 -0.000 0.000 2.086 115 E HA -0.258 4.093 4.350 0.001 0.000 0.205 115 E C 2.154 178.753 176.600 -0.002 0.000 1.027 115 E CA 1.902 58.302 56.400 -0.000 0.000 0.830 115 E CB -0.291 29.409 29.700 0.000 0.000 0.751 115 E HN 0.327 nan 8.360 nan 0.000 0.456 116 L N 0.270 121.491 121.223 -0.003 0.000 2.056 116 L HA -0.142 4.199 4.340 0.001 0.000 0.207 116 L C 2.547 179.412 176.870 -0.009 0.000 1.078 116 L CA 1.235 56.072 54.840 -0.006 0.000 0.749 116 L CB -0.419 41.636 42.059 -0.006 0.000 0.901 116 L HN 0.184 nan 8.230 nan 0.000 0.433 117 E N 0.164 120.359 120.200 -0.009 0.000 2.160 117 E HA -0.188 4.163 4.350 0.001 0.000 0.195 117 E C 2.175 178.765 176.600 -0.016 0.000 0.991 117 E CA 1.031 57.422 56.400 -0.014 0.000 0.810 117 E CB -0.223 29.470 29.700 -0.011 0.000 0.742 117 E HN 0.573 nan 8.360 nan 0.000 0.466 118 G N 0.728 109.523 108.800 -0.008 0.000 2.421 118 G HA2 -0.232 3.729 3.960 0.001 0.000 0.217 118 G HA3 -0.232 3.729 3.960 0.001 0.000 0.217 118 G C 1.282 176.180 174.900 -0.004 0.000 1.143 118 G CA 0.270 45.368 45.100 -0.003 0.000 0.784 118 G HN 0.186 nan 8.290 nan 0.000 0.541 119 E N -0.193 120.003 120.200 -0.006 0.000 2.107 119 E HA 0.008 4.359 4.350 0.001 0.000 0.191 119 E C 2.394 178.984 176.600 -0.017 0.000 0.982 119 E CA 0.227 56.623 56.400 -0.007 0.000 0.809 119 E CB -0.055 29.642 29.700 -0.005 0.000 0.756 119 E HN 0.444 nan 8.360 nan 0.000 0.459 120 I N 1.078 121.633 120.570 -0.025 0.000 2.142 120 I HA -0.275 3.896 4.170 0.001 0.000 0.240 120 I C 2.730 178.806 176.117 -0.069 0.000 1.078 120 I CA 1.689 62.966 61.300 -0.039 0.000 1.343 120 I CB -0.306 37.673 38.000 -0.035 0.000 1.046 120 I HN 0.237 nan 8.210 nan 0.000 0.405 121 T N -3.082 111.421 114.554 -0.085 0.000 2.904 121 T HA -0.113 4.238 4.350 0.001 0.000 0.267 121 T C 1.806 176.386 174.700 -0.200 0.000 1.059 121 T CA 1.538 63.532 62.100 -0.177 0.000 1.137 121 T CB -0.763 68.012 68.868 -0.156 0.000 0.879 121 T HN 0.204 nan 8.240 nan 0.000 0.467 122 T N 2.565 117.088 114.554 -0.053 0.000 2.652 122 T HA -0.015 4.336 4.350 0.001 0.000 0.267 122 T C 1.771 176.478 174.700 0.012 0.000 1.039 122 T CA 1.135 63.250 62.100 0.025 0.000 1.153 122 T CB -0.485 68.402 68.868 0.031 0.000 0.863 122 T HN 0.126 nan 8.240 nan 0.000 0.428 123 L N 1.931 123.144 121.223 -0.016 0.000 2.042 123 L HA -0.048 4.293 4.340 0.001 0.000 0.210 123 L C 2.332 179.188 176.870 -0.024 0.000 1.076 123 L CA 1.448 56.281 54.840 -0.012 0.000 0.749 123 L CB -1.364 40.685 42.059 -0.016 0.000 0.893 123 L HN 0.242 nan 8.230 nan 0.000 0.432 124 N N -0.672 117.981 118.700 -0.078 0.000 2.069 124 N HA -0.206 4.535 4.740 0.001 0.000 0.191 124 N C 1.873 177.357 175.510 -0.043 0.000 1.031 124 N CA 1.498 54.490 53.050 -0.098 0.000 0.852 124 N CB -0.284 38.093 38.487 -0.183 0.000 1.018 124 N HN 0.561 nan 8.380 nan 0.000 0.423 125 H N 0.439 119.509 119.070 0.000 0.000 2.387 125 H HA 0.028 4.584 4.556 0.000 0.000 0.299 125 H C 1.980 177.309 175.328 0.000 0.000 1.090 125 H CA 1.040 57.089 56.048 0.000 0.000 1.332 125 H CB 0.292 30.054 29.762 0.000 0.000 1.386 125 H HN 0.178 nan 8.280 nan 0.000 0.516 126 K N 0.223 120.692 120.400 0.115 0.000 2.025 126 K HA -0.136 4.185 4.320 0.001 0.000 0.207 126 K C 2.041 178.666 176.600 0.042 0.000 1.049 126 K CA 0.929 57.254 56.287 0.063 0.000 0.933 126 K CB -0.135 32.389 32.500 0.042 0.000 0.714 126 K HN 0.067 nan 8.250 nan 0.000 0.438 127 L N 1.904 123.146 121.223 0.031 0.000 1.989 127 L HA -0.238 4.103 4.340 0.001 0.000 0.211 127 L C 2.258 179.143 176.870 0.026 0.000 1.071 127 L CA 1.770 56.622 54.840 0.020 0.000 0.749 127 L CB -0.445 41.618 42.059 0.008 0.000 0.890 127 L HN 0.188 nan 8.230 nan 0.000 0.431 128 Q N -0.852 118.972 119.800 0.039 0.000 2.152 128 Q HA -0.252 4.089 4.340 0.001 0.000 0.206 128 Q C 1.784 177.807 176.000 0.039 0.000 0.985 128 Q CA 1.980 57.809 55.803 0.044 0.000 0.863 128 Q CB -0.117 28.665 28.738 0.074 0.000 0.904 128 Q HN 0.585 nan 8.270 nan 0.000 0.422 129 D N -0.241 120.185 120.400 0.043 0.000 2.123 129 D HA -0.084 4.557 4.640 0.001 0.000 0.200 129 D C 1.648 177.960 176.300 0.020 0.000 0.976 129 D CA 1.248 55.264 54.000 0.028 0.000 0.831 129 D CB -0.223 40.594 40.800 0.028 0.000 0.974 129 D HN 0.266 nan 8.370 nan 0.000 0.469 130 A N 0.291 123.123 122.820 0.020 0.000 1.972 130 A HA -0.137 4.184 4.320 0.001 0.000 0.219 130 A C 2.316 179.907 177.584 0.012 0.000 1.169 130 A CA 1.666 53.712 52.037 0.014 0.000 0.635 130 A CB -0.453 18.555 19.000 0.013 0.000 0.810 130 A HN 0.151 nan 8.150 nan 0.000 0.446 131 S N -0.181 115.527 115.700 0.013 0.000 2.387 131 S HA 0.049 4.520 4.470 0.001 0.000 0.226 131 S C 2.244 176.850 174.600 0.010 0.000 1.026 131 S CA 0.971 59.178 58.200 0.011 0.000 0.972 131 S CB -0.341 62.866 63.200 0.012 0.000 0.814 131 S HN 0.779 nan 8.310 nan 0.000 0.477 132 A N 1.226 124.053 122.820 0.012 0.000 1.968 132 A HA -0.052 4.269 4.320 0.001 0.000 0.217 132 A C 2.011 179.599 177.584 0.007 0.000 1.169 132 A CA 1.578 53.620 52.037 0.009 0.000 0.638 132 A CB -0.425 18.581 19.000 0.010 0.000 0.812 132 A HN 0.416 nan 8.150 nan 0.000 0.446 133 E N -0.081 120.124 120.200 0.007 0.000 2.072 133 E HA -0.076 4.275 4.350 0.001 0.000 0.190 133 E C 1.828 178.431 176.600 0.005 0.000 0.982 133 E CA 1.289 57.693 56.400 0.005 0.000 0.803 133 E CB -0.389 29.315 29.700 0.006 0.000 0.755 133 E HN 0.206 nan 8.360 nan 0.000 0.453 134 V N 0.948 120.865 119.914 0.005 0.000 2.231 134 V HA -0.280 3.840 4.120 0.001 0.000 0.248 134 V C 2.409 178.505 176.094 0.004 0.000 1.054 134 V CA 2.304 64.607 62.300 0.004 0.000 1.015 134 V CB -0.676 31.150 31.823 0.005 0.000 0.638 134 V HN 0.306 nan 8.190 nan 0.000 0.444 135 E N 0.653 120.855 120.200 0.004 0.000 2.118 135 E HA -0.245 4.106 4.350 0.001 0.000 0.195 135 E C 2.165 178.767 176.600 0.003 0.000 0.992 135 E CA 1.815 58.217 56.400 0.004 0.000 0.804 135 E CB -0.286 29.417 29.700 0.004 0.000 0.741 135 E HN 0.707 nan 8.360 nan 0.000 0.458 136 R N -0.572 119.930 120.500 0.003 0.000 2.153 136 R HA 0.023 4.364 4.340 0.001 0.000 0.218 136 R C 1.727 178.028 176.300 0.002 0.000 1.072 136 R CA 0.899 57.001 56.100 0.002 0.000 0.990 136 R CB -0.675 29.626 30.300 0.002 0.000 0.889 136 R HN 0.127 nan 8.270 nan 0.000 0.452 137 L N 0.725 121.949 121.223 0.002 0.000 2.313 137 L HA 0.208 4.548 4.340 0.001 0.000 0.214 137 L C 2.442 179.313 176.870 0.002 0.000 1.119 137 L CA 1.388 56.229 54.840 0.002 0.000 0.809 137 L CB -0.699 41.361 42.059 0.002 0.000 0.933 137 L HN 0.278 nan 8.230 nan 0.000 0.449 138 R N -0.895 119.606 120.500 0.002 0.000 2.093 138 R HA -0.032 4.309 4.340 0.001 0.000 0.224 138 R C 2.363 178.664 176.300 0.002 0.000 1.101 138 R CA 0.709 56.810 56.100 0.002 0.000 0.979 138 R CB 0.100 30.401 30.300 0.002 0.000 0.877 138 R HN 0.235 nan 8.270 nan 0.000 0.441 139 R N 0.120 120.621 120.500 0.002 0.000 2.062 139 R HA -0.154 4.187 4.340 0.001 0.000 0.231 139 R C 2.207 178.508 176.300 0.001 0.000 1.136 139 R CA 1.733 57.834 56.100 0.001 0.000 0.948 139 R CB -0.333 29.967 30.300 0.001 0.000 0.845 139 R HN 0.327 nan 8.270 nan 0.000 0.430 140 E N 0.721 120.921 120.200 0.001 0.000 2.153 140 E HA -0.180 4.171 4.350 0.001 0.000 0.194 140 E C 1.794 178.395 176.600 0.001 0.000 0.988 140 E CA 0.916 57.316 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 0.287 nan 8.360 nan 0.000 0.466 141 N N 0.101 118.802 118.700 0.001 0.000 2.135 141 N HA -0.183 4.558 4.740 0.001 0.000 0.186 141 N C 1.931 177.442 175.510 0.001 0.000 1.027 141 N CA 0.997 54.047 53.050 0.001 0.000 0.849 141 N CB -0.016 38.472 38.487 0.001 0.000 1.002 141 N HN 0.271 nan 8.380 nan 0.000 0.425 142 Q N 0.712 120.513 119.800 0.001 0.000 2.084 142 Q HA -0.088 4.252 4.340 0.001 0.000 0.202 142 Q C 2.052 178.053 176.000 0.001 0.000 0.978 142 Q CA 1.079 56.882 55.803 0.001 0.000 0.844 142 Q CB 0.209 28.947 28.738 0.001 0.000 0.898 142 Q HN 0.133 nan 8.270 nan 0.000 0.426 143 V N 0.939 120.853 119.914 0.001 0.000 2.392 143 V HA -0.284 3.836 4.120 0.001 0.000 0.249 143 V C 2.201 178.295 176.094 0.000 0.000 1.059 143 V CA 1.552 63.852 62.300 0.001 0.000 1.051 143 V CB -0.450 31.373 31.823 0.000 0.000 0.658 143 V HN 0.396 nan 8.190 nan 0.000 0.455 144 L N 0.512 121.735 121.223 0.000 0.000 2.109 144 L HA -0.089 4.251 4.340 0.001 0.000 0.207 144 L C 2.686 179.557 176.870 0.000 0.000 1.086 144 L CA 1.616 56.457 54.840 0.000 0.000 0.760 144 L CB -0.682 41.378 42.059 0.000 0.000 0.910 144 L HN 0.534 nan 8.230 nan 0.000 0.437 145 S N -0.784 114.916 115.700 0.001 0.000 2.406 145 S HA -0.093 4.377 4.470 0.001 0.000 0.228 145 S C 1.905 176.505 174.600 0.000 0.000 1.020 145 S CA 0.750 58.950 58.200 0.001 0.000 0.965 145 S CB -0.562 62.638 63.200 0.001 0.000 0.798 145 S HN 0.141 nan 8.310 nan 0.000 0.488 146 V N 2.123 122.038 119.914 0.000 0.000 2.490 146 V HA -0.049 4.072 4.120 0.001 0.000 0.250 146 V C 2.935 179.029 176.094 0.000 0.000 1.061 146 V CA 1.671 63.971 62.300 0.000 0.000 1.064 146 V CB -0.839 30.984 31.823 0.000 0.000 0.670 146 V HN 0.450 nan 8.190 nan 0.000 0.461 147 R N -0.693 119.807 120.500 0.000 0.000 2.316 147 R HA 0.082 4.423 4.340 0.001 0.000 0.202 147 R C 1.681 177.981 176.300 0.000 0.000 1.029 147 R CA 0.897 56.997 56.100 0.000 0.000 1.018 147 R CB -0.097 30.203 30.300 0.000 0.000 0.888 147 R HN 0.508 nan 8.270 nan 0.000 0.471 148 I N -0.590 119.980 120.570 0.000 0.000 3.196 148 I HA 0.090 4.261 4.170 0.001 0.000 0.248 148 I C 1.136 177.253 176.117 0.000 0.000 1.105 148 I CA 0.258 61.558 61.300 0.000 0.000 1.482 148 I CB -0.270 37.730 38.000 0.000 0.000 1.400 148 I HN -0.050 nan 8.210 nan 0.000 0.464 149 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