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_F 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 0.002 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 0.622 123.443 122.820 0.002 0.000 1.895 52 A HA 0.739 5.059 4.320 0.000 0.000 0.198 52 A C 2.115 179.700 177.584 0.002 0.000 1.709 52 A CA 0.953 52.991 52.037 0.002 0.000 1.194 52 A CB -0.149 18.852 19.000 0.001 0.000 1.260 52 A HN 0.527 nan 8.150 nan 0.000 0.441 53 A N 0.901 123.722 122.820 0.002 0.000 1.917 53 A HA -0.190 4.130 4.320 0.000 0.000 0.219 53 A C 2.183 179.769 177.584 0.002 0.000 1.182 53 A CA 1.877 53.915 52.037 0.002 0.000 0.633 53 A CB -0.490 18.511 19.000 0.002 0.000 0.819 53 A HN 0.502 nan 8.150 nan 0.000 0.448 54 R N -0.768 119.733 120.500 0.002 0.000 2.057 54 R HA -0.076 4.264 4.340 0.000 0.000 0.229 54 R C 1.634 177.936 176.300 0.003 0.000 1.136 54 R CA 1.335 57.436 56.100 0.003 0.000 0.952 54 R CB -0.424 29.878 30.300 0.003 0.000 0.848 54 R HN 0.417 nan 8.270 nan 0.000 0.430 55 D N -0.318 120.083 120.400 0.003 0.000 2.218 55 D HA -0.091 4.549 4.640 0.000 0.000 0.204 55 D C 1.730 178.032 176.300 0.003 0.000 0.976 55 D CA 1.266 55.267 54.000 0.003 0.000 0.853 55 D CB -0.322 40.480 40.800 0.002 0.000 0.939 55 D HN 0.404 nan 8.370 nan 0.000 0.481 56 G N 0.207 109.008 108.800 0.003 0.000 2.408 56 G HA2 -0.140 3.820 3.960 0.000 0.000 0.215 56 G HA3 -0.140 3.820 3.960 0.000 0.000 0.215 56 G C 1.521 176.424 174.900 0.004 0.000 1.156 56 G CA 0.045 45.147 45.100 0.003 0.000 0.793 56 G HN 0.205 nan 8.290 nan 0.000 0.535 57 L N 0.724 121.949 121.223 0.004 0.000 2.056 57 L HA 0.159 4.499 4.340 0.000 0.000 0.207 57 L C 2.708 179.582 176.870 0.006 0.000 1.078 57 L CA 1.795 56.638 54.840 0.005 0.000 0.749 57 L CB -0.537 41.525 42.059 0.005 0.000 0.901 57 L HN 0.225 nan 8.230 nan 0.000 0.433 58 R N -0.803 119.700 120.500 0.006 0.000 2.105 58 R HA -0.153 4.187 4.340 0.000 0.000 0.239 58 R C 2.078 178.383 176.300 0.008 0.000 1.135 58 R CA 1.402 57.506 56.100 0.007 0.000 0.967 58 R CB -0.255 30.048 30.300 0.005 0.000 0.861 58 R HN 0.481 nan 8.270 nan 0.000 0.442 59 A N 0.360 123.184 122.820 0.006 0.000 1.930 59 A HA 0.079 4.399 4.320 0.000 0.000 0.215 59 A C 1.184 178.772 177.584 0.007 0.000 1.176 59 A CA 0.508 52.548 52.037 0.006 0.000 0.632 59 A CB -0.237 18.766 19.000 0.004 0.000 0.819 59 A HN 0.149 nan 8.150 nan 0.000 0.445 63 A N 2.265 125.094 122.820 0.015 0.000 1.948 63 A HA -0.190 4.130 4.320 0.000 0.000 0.220 63 A C 2.101 179.688 177.584 0.005 0.000 1.177 63 A CA 1.910 53.951 52.037 0.008 0.000 0.636 63 A CB -0.595 18.406 19.000 0.002 0.000 0.815 63 A HN 0.084 nan 8.150 nan 0.000 0.449 64 R N -0.459 120.049 120.500 0.014 0.000 2.081 64 R HA -0.145 4.195 4.340 0.000 0.000 0.235 64 R C 1.666 178.001 176.300 0.057 0.000 1.131 64 R CA 1.604 57.712 56.100 0.012 0.000 0.960 64 R CB -0.341 29.982 30.300 0.038 0.000 0.856 64 R HN 0.544 nan 8.270 nan 0.000 0.436 65 N N 0.079 118.846 118.700 0.111 0.000 2.166 65 N HA -0.120 4.620 4.740 0.000 0.000 0.186 65 N C 1.710 177.322 175.510 0.169 0.000 1.019 65 N CA 0.926 54.096 53.050 0.201 0.000 0.856 65 N CB -0.212 38.336 38.487 0.102 0.000 0.993 65 N HN 0.029 nan 8.380 nan 0.000 0.426 66 V N 1.059 121.016 119.914 0.070 0.000 2.667 66 V HA -0.135 3.985 4.120 0.000 0.000 0.252 66 V C 2.301 178.402 176.094 0.012 0.000 1.065 66 V CA 1.886 64.211 62.300 0.042 0.000 1.083 66 V CB -0.912 30.923 31.823 0.020 0.000 0.692 66 V HN 0.524 nan 8.190 nan 0.000 0.468 67 T N -3.129 111.395 114.554 -0.050 0.000 3.113 67 T HA -0.155 4.195 4.350 0.000 0.000 0.263 67 T C 1.636 176.234 174.700 -0.171 0.000 1.143 67 T CA 0.923 62.952 62.100 -0.119 0.000 1.090 67 T CB -0.399 68.363 68.868 -0.177 0.000 0.922 67 T HN 0.558 nan 8.240 nan 0.000 0.521 68 H N 0.562 119.632 119.070 0.001 0.000 2.343 68 H HA 0.158 4.714 4.556 0.000 0.000 0.303 68 H C 2.129 177.457 175.328 -0.000 0.000 1.068 68 H CA 1.006 57.054 56.048 0.000 0.000 1.359 68 H CB -0.290 29.472 29.762 0.000 0.000 1.402 68 H HN 0.248 nan 8.280 nan 0.000 0.515 69 L N 0.699 121.998 121.223 0.126 0.000 2.010 69 L HA -0.216 4.124 4.340 0.000 0.000 0.219 69 L C 2.625 179.515 176.870 0.033 0.000 1.077 69 L CA 1.170 56.046 54.840 0.060 0.000 0.773 69 L CB -1.277 40.807 42.059 0.042 0.000 0.892 69 L HN 0.180 nan 8.230 nan 0.000 0.436 70 L N -0.798 120.436 121.223 0.017 0.000 2.012 70 L HA -0.215 4.125 4.340 0.000 0.000 0.210 70 L C 2.609 179.481 176.870 0.004 0.000 1.073 70 L CA 1.717 56.558 54.840 0.002 0.000 0.748 70 L CB -0.847 41.204 42.059 -0.013 0.000 0.891 70 L HN 0.412 nan 8.230 nan 0.000 0.431 71 Q N -1.088 118.714 119.800 0.004 0.000 2.224 71 Q HA -0.209 4.131 4.340 0.000 0.000 0.203 71 Q C 2.122 178.135 176.000 0.022 0.000 0.970 71 Q CA 1.143 56.951 55.803 0.009 0.000 0.865 71 Q CB -0.069 28.674 28.738 0.009 0.000 0.922 71 Q HN 0.677 nan 8.270 nan 0.000 0.445 72 Q N 0.223 120.041 119.800 0.030 0.000 2.016 72 Q HA -0.142 4.198 4.340 0.000 0.000 0.200 72 Q C 1.886 177.891 176.000 0.008 0.000 0.978 72 Q CA 0.784 56.601 55.803 0.023 0.000 0.833 72 Q CB 0.155 28.909 28.738 0.027 0.000 0.895 72 Q HN 0.283 nan 8.270 nan 0.000 0.427 73 E N 0.904 121.107 120.200 0.005 0.000 2.118 73 E HA -0.159 4.191 4.350 0.000 0.000 0.195 73 E C 2.059 178.654 176.600 -0.009 0.000 0.992 73 E CA 0.827 57.223 56.400 -0.006 0.000 0.804 73 E CB -0.276 29.420 29.700 -0.006 0.000 0.741 73 E HN 0.365 nan 8.360 nan 0.000 0.458 74 L N 0.625 121.849 121.223 0.001 0.000 2.191 74 L HA -0.147 4.193 4.340 0.000 0.000 0.212 74 L C 2.299 179.175 176.870 0.009 0.000 1.103 74 L CA 1.159 56.004 54.840 0.008 0.000 0.769 74 L CB -0.472 41.596 42.059 0.015 0.000 0.908 74 L HN 0.143 nan 8.230 nan 0.000 0.438 75 T N -0.882 113.676 114.554 0.006 0.000 2.732 75 T HA -0.133 4.217 4.350 0.000 0.000 0.261 75 T C 1.690 176.386 174.700 -0.006 0.000 1.040 75 T CA 1.016 63.120 62.100 0.007 0.000 1.145 75 T CB -0.068 68.807 68.868 0.010 0.000 0.866 75 T HN 0.368 nan 8.240 nan 0.000 0.427 76 E N 1.370 121.560 120.200 -0.017 0.000 2.070 76 E HA -0.190 4.160 4.350 0.000 0.000 0.197 76 E C 2.539 179.098 176.600 -0.069 0.000 1.004 76 E CA 1.229 57.606 56.400 -0.037 0.000 0.805 76 E CB -0.275 29.401 29.700 -0.040 0.000 0.744 76 E HN 0.471 nan 8.360 nan 0.000 0.451 77 A N 1.339 124.112 122.820 -0.077 0.000 1.902 77 A HA -0.295 4.025 4.320 0.000 0.000 0.217 77 A C 2.158 179.668 177.584 -0.123 0.000 1.181 77 A CA 1.850 53.796 52.037 -0.151 0.000 0.623 77 A CB -0.624 18.316 19.000 -0.100 0.000 0.818 77 A HN 0.285 nan 8.150 nan 0.000 0.443 78 Q N -0.166 119.633 119.800 -0.000 0.000 2.096 78 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 78 Q C 2.129 178.158 176.000 0.049 0.000 0.982 78 Q CA 2.115 57.964 55.803 0.076 0.000 0.850 78 Q CB -0.181 28.596 28.738 0.064 0.000 0.901 78 Q HN 0.704 nan 8.270 nan 0.000 0.422 79 K N -0.656 119.744 120.400 -0.000 0.000 2.057 79 K HA -0.112 4.208 4.320 0.000 0.000 0.206 79 K C 1.980 178.569 176.600 -0.019 0.000 1.050 79 K CA 1.392 57.677 56.287 -0.002 0.000 0.935 79 K CB -0.475 32.017 32.500 -0.013 0.000 0.715 79 K HN 0.337 nan 8.250 nan 0.000 0.439 80 G N 0.352 109.098 108.800 -0.090 0.000 2.442 80 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 80 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 80 G C 1.176 176.026 174.900 -0.083 0.000 1.141 80 G CA 0.612 45.626 45.100 -0.143 0.000 0.763 80 G HN 0.247 nan 8.290 nan 0.000 0.554 81 F N 0.783 120.731 119.950 -0.004 0.000 2.163 81 F HA 0.075 4.602 4.527 0.000 0.000 0.297 81 F C 3.022 178.817 175.800 -0.007 0.000 1.094 81 F CA 0.985 58.981 58.000 -0.006 0.000 1.290 81 F CB -0.632 38.365 39.000 -0.005 0.000 1.017 81 F HN 0.176 nan 8.300 nan 0.000 0.483 82 Q N -0.002 119.907 119.800 0.182 0.000 2.135 82 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 82 Q C 1.680 177.720 176.000 0.066 0.000 0.981 82 Q CA 1.688 57.550 55.803 0.097 0.000 0.856 82 Q CB -0.246 28.532 28.738 0.067 0.000 0.902 82 Q HN 0.332 nan 8.270 nan 0.000 0.425 83 D N -0.162 120.270 120.400 0.053 0.000 2.097 83 D HA -0.114 4.526 4.640 0.000 0.000 0.197 83 D C 1.971 178.293 176.300 0.036 0.000 0.984 83 D CA 0.782 54.800 54.000 0.030 0.000 0.826 83 D CB -0.300 40.507 40.800 0.010 0.000 0.973 83 D HN 0.011 nan 8.370 nan 0.000 0.460 84 V N 0.988 120.939 119.914 0.061 0.000 2.324 84 V HA -0.272 3.848 4.120 0.000 0.000 0.250 84 V C 2.426 178.551 176.094 0.051 0.000 1.060 84 V CA 2.035 64.376 62.300 0.068 0.000 1.042 84 V CB -0.426 31.476 31.823 0.132 0.000 0.650 84 V HN 0.245 nan 8.190 nan 0.000 0.450 85 E N -0.078 120.156 120.200 0.056 0.000 2.106 85 E HA -0.182 4.168 4.350 0.000 0.000 0.192 85 E C 2.202 178.801 176.600 -0.003 0.000 0.984 85 E CA 1.219 57.631 56.400 0.021 0.000 0.806 85 E CB -0.261 29.451 29.700 0.020 0.000 0.750 85 E HN 0.579 nan 8.360 nan 0.000 0.458 86 A N 0.780 123.603 122.820 0.005 0.000 1.877 86 A HA -0.258 4.062 4.320 0.000 0.000 0.216 86 A C 2.094 179.664 177.584 -0.025 0.000 1.186 86 A CA 1.792 53.825 52.037 -0.007 0.000 0.620 86 A CB -0.613 18.390 19.000 0.006 0.000 0.822 86 A HN 0.355 nan 8.150 nan 0.000 0.443 87 Q N -0.701 119.092 119.800 -0.013 0.000 2.224 87 Q HA 0.012 4.352 4.340 0.000 0.000 0.203 87 Q C 2.268 178.247 176.000 -0.035 0.000 0.970 87 Q CA 1.087 56.880 55.803 -0.018 0.000 0.865 87 Q CB -0.340 28.395 28.738 -0.004 0.000 0.922 87 Q HN 0.693 nan 8.270 nan 0.000 0.445 88 A N 0.972 123.770 122.820 -0.037 0.000 1.929 88 A HA -0.022 4.298 4.320 0.000 0.000 0.216 88 A C 2.262 179.780 177.584 -0.109 0.000 1.176 88 A CA 1.321 53.327 52.037 -0.052 0.000 0.628 88 A CB -0.598 18.382 19.000 -0.034 0.000 0.816 88 A HN 0.373 nan 8.150 nan 0.000 0.444 89 A N -0.822 121.910 122.820 -0.146 0.000 1.873 89 A HA -0.068 4.252 4.320 0.000 0.000 0.215 89 A C 2.287 179.597 177.584 -0.457 0.000 1.186 89 A CA 2.228 54.085 52.037 -0.300 0.000 0.616 89 A CB -1.330 17.536 19.000 -0.224 0.000 0.823 89 A HN 0.399 nan 8.150 nan 0.000 0.442 90 T N 0.467 114.888 114.554 -0.221 0.000 2.699 90 T HA -0.126 4.224 4.350 0.000 0.000 0.268 90 T C 2.148 176.804 174.700 -0.072 0.000 1.036 90 T CA 1.854 63.889 62.100 -0.108 0.000 1.147 90 T CB -0.438 68.416 68.868 -0.023 0.000 0.862 90 T HN 0.605 nan 8.240 nan 0.000 0.446 91 A N 1.805 124.581 122.820 -0.073 0.000 1.929 91 A HA -0.062 4.258 4.320 0.000 0.000 0.216 91 A C 2.271 179.838 177.584 -0.029 0.000 1.176 91 A CA 1.098 53.115 52.037 -0.032 0.000 0.628 91 A CB -0.457 18.527 19.000 -0.026 0.000 0.816 91 A HN 0.436 nan 8.150 nan 0.000 0.444 92 N N -0.850 117.806 118.700 -0.074 0.000 2.270 92 N HA -0.131 4.609 4.740 0.000 0.000 0.181 92 N C 1.458 176.997 175.510 0.047 0.000 1.016 92 N CA 1.110 54.138 53.050 -0.037 0.000 0.870 92 N CB -0.339 38.105 38.487 -0.071 0.000 0.979 92 N HN 0.538 nan 8.380 nan 0.000 0.431 93 H N 0.997 120.070 119.070 0.004 0.000 2.321 93 H HA -0.017 4.539 4.556 0.000 0.000 0.300 93 H C 2.011 177.341 175.328 0.003 0.000 1.087 93 H CA 1.221 57.271 56.048 0.003 0.000 1.319 93 H CB -0.703 29.061 29.762 0.004 0.000 1.379 93 H HN 0.153 nan 8.280 nan 0.000 0.501 94 T N 1.551 116.188 114.554 0.138 0.000 2.607 94 T HA -0.094 4.256 4.350 0.000 0.000 0.267 94 T C 1.499 176.229 174.700 0.051 0.000 1.049 94 T CA 1.037 63.180 62.100 0.072 0.000 1.162 94 T CB -0.547 68.350 68.868 0.048 0.000 0.863 94 T HN -0.018 nan 8.240 nan 0.000 0.424 101 S N 0.530 116.233 115.700 0.004 0.000 2.382 101 S HA -0.080 4.390 4.470 0.000 0.000 0.228 101 S C 1.803 176.406 174.600 0.004 0.000 1.027 101 S CA 1.468 59.670 58.200 0.004 0.000 0.991 101 S CB -0.340 62.863 63.200 0.004 0.000 0.823 101 S HN 0.449 nan 8.310 nan 0.000 0.469 102 L N 1.469 122.694 121.223 0.004 0.000 2.027 102 L HA -0.134 4.206 4.340 0.000 0.000 0.206 102 L C 1.923 178.795 176.870 0.003 0.000 1.074 102 L CA 1.654 56.497 54.840 0.004 0.000 0.745 102 L CB -0.661 41.400 42.059 0.005 0.000 0.898 102 L HN 0.237 nan 8.230 nan 0.000 0.433 103 D N 0.096 120.498 120.400 0.004 0.000 2.123 103 D HA -0.170 4.471 4.640 0.000 0.000 0.196 103 D C 2.140 178.441 176.300 0.002 0.000 0.992 103 D CA 1.409 55.411 54.000 0.003 0.000 0.833 103 D CB 0.031 40.833 40.800 0.003 0.000 0.954 103 D HN 0.382 nan 8.370 nan 0.000 0.455 104 A N 0.806 123.627 122.820 0.002 0.000 1.883 104 A HA -0.226 4.094 4.320 0.000 0.000 0.217 104 A C 2.158 179.743 177.584 0.001 0.000 1.186 104 A CA 1.944 53.982 52.037 0.001 0.000 0.624 104 A CB -0.539 18.462 19.000 0.001 0.000 0.822 104 A HN 0.146 nan 8.150 nan 0.000 0.444 105 E N -0.083 120.118 120.200 0.002 0.000 2.208 105 E HA -0.088 4.262 4.350 0.000 0.000 0.193 105 E C 1.920 178.521 176.600 0.001 0.000 0.988 105 E CA 1.404 57.804 56.400 0.001 0.000 0.828 105 E CB -0.101 29.599 29.700 0.002 0.000 0.763 105 E HN 0.639 nan 8.360 nan 0.000 0.478 106 K N -0.322 120.079 120.400 0.001 0.000 2.005 106 K HA 0.043 4.364 4.320 0.000 0.000 0.206 106 K C 2.199 178.799 176.600 0.001 0.000 1.044 106 K CA 0.904 57.192 56.287 0.001 0.000 0.942 106 K CB -0.269 32.232 32.500 0.002 0.000 0.727 106 K HN 0.138 nan 8.250 nan 0.000 0.439 107 A N 1.770 124.590 122.820 0.001 0.000 1.958 107 A HA -0.310 4.010 4.320 0.000 0.000 0.221 107 A C 2.148 179.733 177.584 0.001 0.000 1.178 107 A CA 1.985 54.022 52.037 0.001 0.000 0.642 107 A CB -0.659 18.342 19.000 0.001 0.000 0.816 107 A HN 0.461 nan 8.150 nan 0.000 0.453 108 Q N -0.967 118.834 119.800 0.001 0.000 2.020 108 Q HA -0.045 4.295 4.340 0.000 0.000 0.198 108 Q C 2.137 178.137 176.000 0.000 0.000 0.974 108 Q CA 1.510 57.313 55.803 0.000 0.000 0.829 108 Q CB -0.557 28.181 28.738 0.000 0.000 0.894 108 Q HN 0.523 nan 8.270 nan 0.000 0.433 109 G N 0.887 109.687 108.800 0.000 0.000 2.422 109 G HA2 -0.344 3.617 3.960 0.000 0.000 0.218 109 G HA3 -0.344 3.617 3.960 0.000 0.000 0.218 109 G C 1.292 176.191 174.900 -0.000 0.000 1.146 109 G CA 0.899 45.999 45.100 0.000 0.000 0.769 109 G HN 0.513 nan 8.290 nan 0.000 0.547 110 Q N 0.080 119.880 119.800 0.000 0.000 2.084 110 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 110 Q C 2.457 178.457 176.000 0.000 0.000 0.978 110 Q CA 1.632 57.435 55.803 0.000 0.000 0.844 110 Q CB -0.191 28.547 28.738 0.001 0.000 0.898 110 Q HN 0.503 nan 8.270 nan 0.000 0.426 111 K N 0.133 120.533 120.400 0.001 0.000 2.062 111 K HA -0.172 4.149 4.320 0.000 0.000 0.205 111 K C 2.117 178.717 176.600 0.000 0.000 1.051 111 K CA 1.317 57.605 56.287 0.001 0.000 0.941 111 K CB 0.055 32.555 32.500 0.001 0.000 0.719 111 K HN -0.067 nan 8.250 nan 0.000 0.440 112 K N 0.378 120.778 120.400 0.000 0.000 2.097 112 K HA -0.078 4.242 4.320 0.000 0.000 0.206 112 K C 1.672 178.271 176.600 -0.001 0.000 1.049 112 K CA 1.147 57.434 56.287 -0.000 0.000 0.933 112 K CB -0.081 32.419 32.500 -0.001 0.000 0.717 112 K HN -0.029 nan 8.250 nan 0.000 0.442 113 V N 0.768 120.682 119.914 -0.001 0.000 2.427 113 V HA -0.177 3.943 4.120 0.000 0.000 0.248 113 V C 2.230 178.322 176.094 -0.002 0.000 1.051 113 V CA 2.002 64.301 62.300 -0.002 0.000 1.048 113 V CB -0.463 31.359 31.823 -0.002 0.000 0.666 113 V HN 0.422 nan 8.190 nan 0.000 0.456 114 E N 0.698 120.897 120.200 -0.001 0.000 2.058 114 E HA -0.261 4.089 4.350 0.000 0.000 0.194 114 E C 2.213 178.813 176.600 -0.000 0.000 0.997 114 E CA 2.006 58.406 56.400 -0.000 0.000 0.801 114 E CB -0.306 29.395 29.700 0.001 0.000 0.746 114 E HN 0.666 nan 8.360 nan 0.000 0.450 115 E N -0.096 120.104 120.200 0.000 0.000 2.023 115 E HA -0.223 4.127 4.350 0.000 0.000 0.196 115 E C 2.183 178.782 176.600 -0.001 0.000 1.003 115 E CA 1.678 58.078 56.400 0.000 0.000 0.809 115 E CB -0.283 29.418 29.700 0.000 0.000 0.755 115 E HN 0.343 nan 8.360 nan 0.000 0.449 116 L N 0.527 121.748 121.223 -0.003 0.000 2.131 116 L HA -0.166 4.174 4.340 0.000 0.000 0.210 116 L C 2.460 179.325 176.870 -0.008 0.000 1.092 116 L CA 1.214 56.051 54.840 -0.005 0.000 0.759 116 L CB -0.373 41.683 42.059 -0.005 0.000 0.903 116 L HN 0.199 nan 8.230 nan 0.000 0.435 117 E N -0.018 120.177 120.200 -0.008 0.000 2.204 117 E HA -0.126 4.224 4.350 0.000 0.000 0.194 117 E C 2.228 178.820 176.600 -0.014 0.000 0.989 117 E CA 0.805 57.197 56.400 -0.013 0.000 0.824 117 E CB -0.132 29.562 29.700 -0.010 0.000 0.756 117 E HN 0.560 nan 8.360 nan 0.000 0.477 118 G N 1.030 109.827 108.800 -0.006 0.000 2.394 118 G HA2 -0.237 3.723 3.960 0.000 0.000 0.215 118 G HA3 -0.237 3.723 3.960 0.000 0.000 0.215 118 G C 1.320 176.219 174.900 -0.002 0.000 1.165 118 G CA 0.244 45.344 45.100 -0.000 0.000 0.784 118 G HN 0.160 nan 8.290 nan 0.000 0.535 119 E N -0.097 120.101 120.200 -0.004 0.000 2.077 119 E HA -0.086 4.264 4.350 0.000 0.000 0.193 119 E C 2.457 179.047 176.600 -0.016 0.000 0.989 119 E CA 0.617 57.014 56.400 -0.005 0.000 0.800 119 E CB -0.122 29.576 29.700 -0.004 0.000 0.746 119 E HN 0.468 nan 8.360 nan 0.000 0.452 120 I N 0.934 121.490 120.570 -0.024 0.000 2.202 120 I HA -0.263 3.908 4.170 0.000 0.000 0.242 120 I C 2.804 178.881 176.117 -0.067 0.000 1.091 120 I CA 1.598 62.876 61.300 -0.037 0.000 1.368 120 I CB -0.368 37.612 38.000 -0.035 0.000 1.058 120 I HN 0.238 nan 8.210 nan 0.000 0.410 121 T N -2.658 111.848 114.554 -0.080 0.000 2.777 121 T HA -0.163 4.187 4.350 0.000 0.000 0.266 121 T C 1.864 176.456 174.700 -0.181 0.000 1.040 121 T CA 1.821 63.822 62.100 -0.165 0.000 1.141 121 T CB -0.946 67.841 68.868 -0.135 0.000 0.868 121 T HN 0.209 nan 8.240 nan 0.000 0.444 122 T N 2.448 116.974 114.554 -0.047 0.000 2.665 122 T HA -0.029 4.321 4.350 0.000 0.000 0.268 122 T C 1.788 176.494 174.700 0.010 0.000 1.035 122 T CA 1.310 63.426 62.100 0.026 0.000 1.151 122 T CB -0.535 68.353 68.868 0.033 0.000 0.862 122 T HN 0.133 nan 8.240 nan 0.000 0.438 123 L N 1.762 122.975 121.223 -0.017 0.000 2.083 123 L HA -0.023 4.317 4.340 0.000 0.000 0.209 123 L C 2.343 179.199 176.870 -0.025 0.000 1.083 123 L CA 1.389 56.222 54.840 -0.012 0.000 0.752 123 L CB -1.121 40.928 42.059 -0.016 0.000 0.899 123 L HN 0.220 nan 8.230 nan 0.000 0.433 124 N N -0.711 117.942 118.700 -0.078 0.000 2.104 124 N HA -0.202 4.538 4.740 0.000 0.000 0.190 124 N C 1.881 177.351 175.510 -0.067 0.000 1.024 124 N CA 1.476 54.462 53.050 -0.106 0.000 0.853 124 N CB -0.250 38.122 38.487 -0.191 0.000 1.008 124 N HN 0.554 nan 8.380 nan 0.000 0.424 125 H N 0.358 119.428 119.070 0.000 0.000 2.389 125 H HA 0.030 4.586 4.556 0.000 0.000 0.299 125 H C 1.984 177.313 175.328 0.000 0.000 1.081 125 H CA 1.068 57.116 56.048 0.000 0.000 1.345 125 H CB 0.306 30.068 29.762 0.000 0.000 1.393 125 H HN 0.170 nan 8.280 nan 0.000 0.520 126 K N 0.242 120.710 120.400 0.113 0.000 2.025 126 K HA -0.120 4.200 4.320 0.000 0.000 0.207 126 K C 2.034 178.659 176.600 0.042 0.000 1.049 126 K CA 0.906 57.231 56.287 0.063 0.000 0.933 126 K CB -0.139 32.386 32.500 0.042 0.000 0.714 126 K HN 0.069 nan 8.250 nan 0.000 0.438 127 L N 1.968 123.208 121.223 0.029 0.000 2.079 127 L HA -0.233 4.107 4.340 0.000 0.000 0.210 127 L C 2.160 179.044 176.870 0.023 0.000 1.081 127 L CA 1.713 56.564 54.840 0.018 0.000 0.752 127 L CB -0.332 41.730 42.059 0.005 0.000 0.896 127 L HN 0.192 nan 8.230 nan 0.000 0.433 128 Q N -0.765 119.058 119.800 0.037 0.000 2.050 128 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 128 Q C 1.870 177.891 176.000 0.036 0.000 0.980 128 Q CA 1.943 57.770 55.803 0.041 0.000 0.840 128 Q CB -0.144 28.637 28.738 0.071 0.000 0.898 128 Q HN 0.549 nan 8.270 nan 0.000 0.424 129 D N 0.180 120.604 120.400 0.041 0.000 2.078 129 D HA -0.142 4.498 4.640 0.000 0.000 0.193 129 D C 1.761 178.072 176.300 0.019 0.000 0.990 129 D CA 1.483 55.499 54.000 0.027 0.000 0.827 129 D CB -0.414 40.401 40.800 0.026 0.000 0.975 129 D HN 0.272 nan 8.370 nan 0.000 0.451 130 A N 0.422 123.254 122.820 0.019 0.000 1.908 130 A HA -0.190 4.131 4.320 0.000 0.000 0.218 130 A C 2.395 179.985 177.584 0.011 0.000 1.181 130 A CA 2.096 54.141 52.037 0.013 0.000 0.627 130 A CB -0.641 18.367 19.000 0.013 0.000 0.818 130 A HN 0.180 nan 8.150 nan 0.000 0.445 131 S N -0.525 115.182 115.700 0.012 0.000 2.402 131 S HA 0.067 4.537 4.470 0.000 0.000 0.229 131 S C 2.199 176.805 174.600 0.009 0.000 1.021 131 S CA 0.941 59.147 58.200 0.010 0.000 0.974 131 S CB -0.312 62.894 63.200 0.010 0.000 0.800 131 S HN 0.791 nan 8.310 nan 0.000 0.484 132 A N 1.159 123.986 122.820 0.012 0.000 1.968 132 A HA -0.043 4.278 4.320 0.000 0.000 0.217 132 A C 2.005 179.594 177.584 0.007 0.000 1.169 132 A CA 1.509 53.552 52.037 0.010 0.000 0.638 132 A CB -0.402 18.605 19.000 0.011 0.000 0.812 132 A HN 0.396 nan 8.150 nan 0.000 0.446 133 E N -0.057 120.148 120.200 0.008 0.000 2.072 133 E HA -0.076 4.274 4.350 0.000 0.000 0.190 133 E C 1.840 178.443 176.600 0.005 0.000 0.982 133 E CA 1.294 57.697 56.400 0.006 0.000 0.803 133 E CB -0.461 29.243 29.700 0.006 0.000 0.755 133 E HN 0.185 nan 8.360 nan 0.000 0.453 134 V N 0.852 120.769 119.914 0.005 0.000 2.287 134 V HA -0.262 3.858 4.120 0.000 0.000 0.248 134 V C 2.372 178.468 176.094 0.004 0.000 1.053 134 V CA 2.270 64.573 62.300 0.004 0.000 1.027 134 V CB -0.546 31.280 31.823 0.005 0.000 0.646 134 V HN 0.296 nan 8.190 nan 0.000 0.447 135 E N 0.624 120.827 120.200 0.004 0.000 2.110 135 E HA -0.235 4.115 4.350 0.000 0.000 0.193 135 E C 2.161 178.763 176.600 0.003 0.000 0.988 135 E CA 1.628 58.031 56.400 0.004 0.000 0.804 135 E CB -0.251 29.452 29.700 0.005 0.000 0.745 135 E HN 0.708 nan 8.360 nan 0.000 0.458 136 R N -0.388 120.114 120.500 0.004 0.000 2.115 136 R HA -0.009 4.331 4.340 0.000 0.000 0.226 136 R C 1.821 178.123 176.300 0.002 0.000 1.100 136 R CA 1.046 57.148 56.100 0.003 0.000 0.980 136 R CB -0.884 29.417 30.300 0.003 0.000 0.875 136 R HN 0.134 nan 8.270 nan 0.000 0.445 137 L N 0.850 122.075 121.223 0.003 0.000 2.156 137 L HA 0.152 4.492 4.340 0.000 0.000 0.208 137 L C 2.592 179.464 176.870 0.002 0.000 1.095 137 L CA 1.597 56.438 54.840 0.002 0.000 0.770 137 L CB -0.816 41.245 42.059 0.002 0.000 0.914 137 L HN 0.273 nan 8.230 nan 0.000 0.439 138 R N -0.784 119.718 120.500 0.002 0.000 2.092 138 R HA -0.104 4.236 4.340 0.000 0.000 0.231 138 R C 2.404 178.705 176.300 0.002 0.000 1.119 138 R CA 1.130 57.231 56.100 0.002 0.000 0.970 138 R CB 0.025 30.326 30.300 0.002 0.000 0.864 138 R HN 0.247 nan 8.270 nan 0.000 0.440 139 R N -0.132 120.369 120.500 0.002 0.000 2.066 139 R HA -0.129 4.211 4.340 0.000 0.000 0.232 139 R C 2.250 178.550 176.300 0.001 0.000 1.131 139 R CA 1.612 57.713 56.100 0.002 0.000 0.955 139 R CB -0.236 30.065 30.300 0.002 0.000 0.851 139 R HN 0.336 nan 8.270 nan 0.000 0.432 140 E N 0.749 120.950 120.200 0.001 0.000 2.118 140 E HA -0.215 4.135 4.350 0.000 0.000 0.195 140 E C 1.807 178.408 176.600 0.001 0.000 0.992 140 E CA 1.027 57.428 56.400 0.001 0.000 0.804 140 E CB 0.008 29.709 29.700 0.001 0.000 0.741 140 E HN 0.270 nan 8.360 nan 0.000 0.458 141 N N 0.321 119.021 118.700 0.001 0.000 2.039 141 N HA -0.219 4.521 4.740 0.000 0.000 0.193 141 N C 1.971 177.481 175.510 0.001 0.000 1.044 141 N CA 1.344 54.394 53.050 0.001 0.000 0.847 141 N CB -0.124 38.363 38.487 0.001 0.000 1.030 141 N HN 0.276 nan 8.380 nan 0.000 0.422 142 Q N 0.547 120.348 119.800 0.001 0.000 2.170 142 Q HA -0.081 4.259 4.340 0.000 0.000 0.203 142 Q C 1.954 177.955 176.000 0.001 0.000 0.976 142 Q CA 0.912 56.715 55.803 0.001 0.000 0.858 142 Q CB 0.259 28.998 28.738 0.001 0.000 0.907 142 Q HN 0.184 nan 8.270 nan 0.000 0.433 143 V N 0.561 120.475 119.914 0.001 0.000 2.548 143 V HA -0.230 3.890 4.120 0.000 0.000 0.249 143 V C 2.093 178.187 176.094 0.001 0.000 1.055 143 V CA 1.221 63.522 62.300 0.001 0.000 1.065 143 V CB -0.318 31.505 31.823 0.001 0.000 0.681 143 V HN 0.392 nan 8.190 nan 0.000 0.462 144 L N 0.512 121.735 121.223 0.001 0.000 2.095 144 L HA -0.074 4.266 4.340 0.000 0.000 0.204 144 L C 2.720 179.591 176.870 0.001 0.000 1.080 144 L CA 1.588 56.429 54.840 0.001 0.000 0.759 144 L CB -0.690 41.369 42.059 0.001 0.000 0.914 144 L HN 0.530 nan 8.230 nan 0.000 0.439 145 S N -0.737 114.964 115.700 0.001 0.000 2.402 145 S HA -0.114 4.356 4.470 0.000 0.000 0.229 145 S C 1.891 176.492 174.600 0.001 0.000 1.021 145 S CA 0.819 59.020 58.200 0.001 0.000 0.974 145 S CB -0.684 62.517 63.200 0.001 0.000 0.800 145 S HN 0.153 nan 8.310 nan 0.000 0.484 146 V N 2.034 121.948 119.914 0.001 0.000 2.490 146 V HA -0.037 4.083 4.120 0.000 0.000 0.250 146 V C 2.860 178.954 176.094 0.001 0.000 1.061 146 V CA 1.520 63.821 62.300 0.001 0.000 1.064 146 V CB -0.796 31.027 31.823 0.001 0.000 0.670 146 V HN 0.439 nan 8.190 nan 0.000 0.461 147 R N -0.754 119.746 120.500 0.001 0.000 2.339 147 R HA 0.078 4.418 4.340 0.000 0.000 0.199 147 R C 1.554 177.854 176.300 0.000 0.000 1.018 147 R CA 0.920 57.020 56.100 0.000 0.000 1.036 147 R CB -0.083 30.218 30.300 0.000 0.000 0.899 147 R HN 0.510 nan 8.270 nan 0.000 0.473 148 I N -1.172 119.399 120.570 0.000 0.000 3.518 148 I HA 0.120 4.290 4.170 0.000 0.000 0.260 148 I C 0.965 177.082 176.117 0.000 0.000 1.148 148 I CA 0.155 61.455 61.300 0.000 0.000 1.440 148 I CB -0.056 37.945 38.000 0.000 0.000 1.485 148 I HN -0.070 nan 8.210 nan 0.000 0.456 149 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