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_L 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 0.002 0.000 0.976 51 E CB 0.000 29.701 29.700 0.001 0.000 0.812 52 A N 1.583 124.404 122.820 0.002 0.000 1.993 52 A HA 0.647 4.967 4.320 0.000 0.000 0.207 52 A C 2.404 179.989 177.584 0.002 0.000 1.224 52 A CA 1.059 53.097 52.037 0.002 0.000 0.749 52 A CB -0.237 18.764 19.000 0.001 0.000 0.884 52 A HN 0.409 nan 8.150 nan 0.000 0.467 53 A N 0.541 123.362 122.820 0.002 0.000 1.948 53 A HA -0.229 4.091 4.320 0.000 0.000 0.220 53 A C 2.226 179.811 177.584 0.003 0.000 1.177 53 A CA 1.792 53.830 52.037 0.002 0.000 0.636 53 A CB -0.505 18.496 19.000 0.002 0.000 0.815 53 A HN 0.529 nan 8.150 nan 0.000 0.449 54 R N -0.533 119.969 120.500 0.003 0.000 2.070 54 R HA -0.114 4.226 4.340 0.000 0.000 0.232 54 R C 1.650 177.952 176.300 0.003 0.000 1.138 54 R CA 1.521 57.623 56.100 0.003 0.000 0.936 54 R CB -0.495 29.807 30.300 0.003 0.000 0.839 54 R HN 0.480 nan 8.270 nan 0.000 0.429 55 D N -0.540 119.862 120.400 0.003 0.000 2.263 55 D HA -0.097 4.543 4.640 0.000 0.000 0.208 55 D C 1.700 178.002 176.300 0.003 0.000 0.971 55 D CA 1.304 55.305 54.000 0.003 0.000 0.867 55 D CB -0.242 40.560 40.800 0.002 0.000 0.929 55 D HN 0.430 nan 8.370 nan 0.000 0.492 56 G N 0.710 109.512 108.800 0.003 0.000 2.417 56 G HA2 -0.146 3.814 3.960 0.000 0.000 0.212 56 G HA3 -0.146 3.814 3.960 0.000 0.000 0.212 56 G C 1.600 176.502 174.900 0.003 0.000 1.187 56 G CA 0.070 45.172 45.100 0.003 0.000 0.804 56 G HN 0.213 nan 8.290 nan 0.000 0.534 57 L N 0.698 121.923 121.223 0.004 0.000 2.042 57 L HA 0.056 4.396 4.340 0.000 0.000 0.210 57 L C 2.767 179.640 176.870 0.006 0.000 1.076 57 L CA 2.105 56.947 54.840 0.005 0.000 0.749 57 L CB -0.410 41.652 42.059 0.005 0.000 0.893 57 L HN 0.238 nan 8.230 nan 0.000 0.432 58 R N -0.687 119.816 120.500 0.006 0.000 2.073 58 R HA -0.180 4.160 4.340 0.000 0.000 0.234 58 R C 2.214 178.519 176.300 0.008 0.000 1.134 58 R CA 1.456 57.560 56.100 0.007 0.000 0.952 58 R CB -0.470 29.834 30.300 0.006 0.000 0.850 58 R HN 0.484 nan 8.270 nan 0.000 0.433 59 A N 0.865 123.688 122.820 0.006 0.000 1.892 59 A HA -0.083 4.237 4.320 0.000 0.000 0.218 59 A C 1.370 178.957 177.584 0.006 0.000 1.188 59 A CA 1.485 53.525 52.037 0.005 0.000 0.631 59 A CB -0.734 18.269 19.000 0.004 0.000 0.822 59 A HN 0.204 nan 8.150 nan 0.000 0.447 63 A N 2.237 125.064 122.820 0.011 0.000 1.917 63 A HA -0.204 4.116 4.320 0.000 0.000 0.219 63 A C 2.120 179.701 177.584 -0.005 0.000 1.182 63 A CA 2.064 54.102 52.037 0.001 0.000 0.633 63 A CB -0.610 18.387 19.000 -0.005 0.000 0.819 63 A HN 0.105 nan 8.150 nan 0.000 0.448 64 R N -0.622 119.882 120.500 0.005 0.000 2.090 64 R HA -0.104 4.236 4.340 0.000 0.000 0.228 64 R C 1.706 178.028 176.300 0.036 0.000 1.110 64 R CA 1.308 57.403 56.100 -0.009 0.000 0.973 64 R CB -0.277 30.039 30.300 0.025 0.000 0.869 64 R HN 0.562 nan 8.270 nan 0.000 0.440 65 N N 0.393 119.160 118.700 0.111 0.000 2.058 65 N HA -0.139 4.601 4.740 0.000 0.000 0.191 65 N C 1.898 177.485 175.510 0.129 0.000 1.037 65 N CA 1.309 54.474 53.050 0.192 0.000 0.848 65 N CB -0.535 38.016 38.487 0.105 0.000 1.021 65 N HN 0.004 nan 8.380 nan 0.000 0.422 66 V N 1.696 121.644 119.914 0.056 0.000 2.370 66 V HA -0.261 3.859 4.120 0.000 0.000 0.252 66 V C 2.587 178.685 176.094 0.007 0.000 1.068 66 V CA 2.296 64.615 62.300 0.031 0.000 1.061 66 V CB -1.343 30.489 31.823 0.015 0.000 0.656 66 V HN 0.579 nan 8.190 nan 0.000 0.455 67 T N -2.838 111.685 114.554 -0.053 0.000 2.962 67 T HA -0.214 4.136 4.350 0.000 0.000 0.270 67 T C 1.567 176.186 174.700 -0.135 0.000 1.088 67 T CA 1.681 63.714 62.100 -0.111 0.000 1.127 67 T CB -0.530 68.230 68.868 -0.180 0.000 0.883 67 T HN 0.644 nan 8.240 nan 0.000 0.493 68 H N 0.648 119.721 119.070 0.004 0.000 2.326 68 H HA 0.131 4.687 4.556 0.000 0.000 0.301 68 H C 2.015 177.347 175.328 0.005 0.000 1.081 68 H CA 1.297 57.348 56.048 0.005 0.000 1.334 68 H CB -0.222 29.542 29.762 0.004 0.000 1.385 68 H HN 0.125 nan 8.280 nan 0.000 0.504 69 L N 0.085 121.382 121.223 0.124 0.000 2.013 69 L HA -0.181 4.159 4.340 0.000 0.000 0.212 69 L C 2.348 179.244 176.870 0.043 0.000 1.073 69 L CA 1.168 56.047 54.840 0.067 0.000 0.753 69 L CB -1.137 40.951 42.059 0.048 0.000 0.890 69 L HN 0.277 nan 8.230 nan 0.000 0.432 70 L N -0.606 120.633 121.223 0.026 0.000 2.021 70 L HA -0.257 4.083 4.340 0.000 0.000 0.215 70 L C 2.644 179.525 176.870 0.019 0.000 1.074 70 L CA 1.788 56.636 54.840 0.014 0.000 0.760 70 L CB -0.771 41.286 42.059 -0.003 0.000 0.889 70 L HN 0.376 nan 8.230 nan 0.000 0.433 71 Q N -0.813 118.998 119.800 0.020 0.000 2.135 71 Q HA -0.267 4.073 4.340 0.000 0.000 0.204 71 Q C 2.268 178.290 176.000 0.037 0.000 0.981 71 Q CA 1.967 57.786 55.803 0.026 0.000 0.856 71 Q CB -0.232 28.529 28.738 0.038 0.000 0.902 71 Q HN 0.693 nan 8.270 nan 0.000 0.425 72 Q N -0.118 119.709 119.800 0.044 0.000 2.049 72 Q HA -0.124 4.216 4.340 0.000 0.000 0.198 72 Q C 1.921 177.939 176.000 0.030 0.000 0.971 72 Q CA 0.781 56.607 55.803 0.038 0.000 0.833 72 Q CB 0.203 28.965 28.738 0.039 0.000 0.896 72 Q HN 0.290 nan 8.270 nan 0.000 0.434 73 E N 0.566 120.783 120.200 0.028 0.000 2.153 73 E HA -0.144 4.207 4.350 0.000 0.000 0.194 73 E C 2.041 178.660 176.600 0.031 0.000 0.988 73 E CA 0.743 57.158 56.400 0.024 0.000 0.811 73 E CB -0.063 29.649 29.700 0.020 0.000 0.746 73 E HN 0.409 nan 8.360 nan 0.000 0.466 74 L N 0.734 121.977 121.223 0.034 0.000 2.141 74 L HA -0.129 4.211 4.340 0.000 0.000 0.209 74 L C 2.400 179.300 176.870 0.050 0.000 1.094 74 L CA 1.290 56.156 54.840 0.044 0.000 0.763 74 L CB -0.786 41.294 42.059 0.034 0.000 0.908 74 L HN 0.118 nan 8.230 nan 0.000 0.437 75 T N -0.731 113.847 114.554 0.040 0.000 2.746 75 T HA -0.183 4.167 4.350 0.000 0.000 0.267 75 T C 1.735 176.459 174.700 0.040 0.000 1.039 75 T CA 1.285 63.408 62.100 0.039 0.000 1.142 75 T CB -0.130 68.757 68.868 0.031 0.000 0.866 75 T HN 0.392 nan 8.240 nan 0.000 0.444 76 E N 1.092 121.310 120.200 0.031 0.000 2.051 76 E HA -0.067 4.283 4.350 0.000 0.000 0.192 76 E C 2.658 179.272 176.600 0.025 0.000 0.991 76 E CA 0.964 57.375 56.400 0.019 0.000 0.799 76 E CB -0.267 29.438 29.700 0.007 0.000 0.748 76 E HN 0.473 nan 8.360 nan 0.000 0.449 77 A N 1.423 124.267 122.820 0.041 0.000 1.917 77 A HA -0.321 3.999 4.320 0.000 0.000 0.219 77 A C 2.131 179.813 177.584 0.163 0.000 1.182 77 A CA 2.013 54.090 52.037 0.068 0.000 0.633 77 A CB -0.638 18.425 19.000 0.106 0.000 0.819 77 A HN 0.286 nan 8.150 nan 0.000 0.448 78 Q N -0.148 119.744 119.800 0.153 0.000 2.119 78 Q HA -0.210 4.130 4.340 0.000 0.000 0.201 78 Q C 2.121 178.209 176.000 0.147 0.000 0.972 78 Q CA 1.910 57.819 55.803 0.177 0.000 0.847 78 Q CB -0.195 28.600 28.738 0.095 0.000 0.903 78 Q HN 0.720 nan 8.270 nan 0.000 0.433 79 K N -0.413 120.037 120.400 0.083 0.000 2.026 79 K HA -0.135 4.185 4.320 0.000 0.000 0.208 79 K C 1.977 178.603 176.600 0.043 0.000 1.048 79 K CA 1.609 57.928 56.287 0.053 0.000 0.929 79 K CB -0.613 31.904 32.500 0.028 0.000 0.713 79 K HN 0.305 nan 8.250 nan 0.000 0.439 80 G N 0.584 109.387 108.800 0.006 0.000 2.459 80 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 80 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 80 G C 1.246 176.100 174.900 -0.076 0.000 1.183 80 G CA 0.897 45.950 45.100 -0.078 0.000 0.776 80 G HN 0.291 nan 8.290 nan 0.000 0.552 81 F N 1.138 121.085 119.950 -0.005 0.000 2.095 81 F HA -0.107 4.420 4.527 0.000 0.000 0.298 81 F C 3.154 178.950 175.800 -0.007 0.000 1.104 81 F CA 1.842 59.838 58.000 -0.006 0.000 1.232 81 F CB -0.578 38.419 39.000 -0.005 0.000 0.987 81 F HN 0.188 nan 8.300 nan 0.000 0.475 82 Q N -0.178 119.739 119.800 0.193 0.000 2.096 82 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 82 Q C 1.824 177.858 176.000 0.058 0.000 0.982 82 Q CA 1.750 57.612 55.803 0.099 0.000 0.850 82 Q CB -0.308 28.472 28.738 0.071 0.000 0.901 82 Q HN 0.368 nan 8.270 nan 0.000 0.422 83 D N -0.041 120.381 120.400 0.036 0.000 2.097 83 D HA -0.123 4.517 4.640 0.000 0.000 0.197 83 D C 1.966 178.267 176.300 0.002 0.000 0.984 83 D CA 0.752 54.758 54.000 0.009 0.000 0.826 83 D CB -0.415 40.381 40.800 -0.007 0.000 0.973 83 D HN 0.006 nan 8.370 nan 0.000 0.460 84 V N 1.024 120.936 119.914 -0.005 0.000 2.370 84 V HA -0.290 3.830 4.120 0.000 0.000 0.252 84 V C 2.403 178.510 176.094 0.022 0.000 1.068 84 V CA 2.139 64.437 62.300 -0.003 0.000 1.061 84 V CB -0.348 31.461 31.823 -0.024 0.000 0.656 84 V HN 0.266 nan 8.190 nan 0.000 0.455 85 E N -0.534 119.694 120.200 0.047 0.000 2.107 85 E HA -0.139 4.211 4.350 0.000 0.000 0.191 85 E C 2.211 178.811 176.600 0.000 0.000 0.982 85 E CA 1.074 57.495 56.400 0.035 0.000 0.809 85 E CB -0.215 29.515 29.700 0.050 0.000 0.756 85 E HN 0.594 nan 8.360 nan 0.000 0.459 86 A N 0.906 123.726 122.820 -0.001 0.000 1.873 86 A HA -0.231 4.089 4.320 0.000 0.000 0.215 86 A C 2.103 179.662 177.584 -0.042 0.000 1.186 86 A CA 1.603 53.630 52.037 -0.017 0.000 0.616 86 A CB -0.581 18.416 19.000 -0.004 0.000 0.823 86 A HN 0.323 nan 8.150 nan 0.000 0.442 87 Q N -0.597 119.185 119.800 -0.031 0.000 2.135 87 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 87 Q C 2.391 178.358 176.000 -0.055 0.000 0.981 87 Q CA 1.388 57.167 55.803 -0.039 0.000 0.856 87 Q CB -0.432 28.291 28.738 -0.027 0.000 0.902 87 Q HN 0.692 nan 8.270 nan 0.000 0.425 88 A N 1.101 123.893 122.820 -0.047 0.000 1.940 88 A HA -0.162 4.158 4.320 0.000 0.000 0.219 88 A C 2.276 179.796 177.584 -0.107 0.000 1.176 88 A CA 1.671 53.676 52.037 -0.054 0.000 0.631 88 A CB -0.700 18.284 19.000 -0.027 0.000 0.814 88 A HN 0.414 nan 8.150 nan 0.000 0.446 89 A N -1.230 121.501 122.820 -0.148 0.000 1.897 89 A HA -0.028 4.292 4.320 0.000 0.000 0.215 89 A C 2.267 179.514 177.584 -0.563 0.000 1.181 89 A CA 2.086 53.946 52.037 -0.294 0.000 0.620 89 A CB -1.125 17.741 19.000 -0.223 0.000 0.821 89 A HN 0.413 nan 8.150 nan 0.000 0.443 90 T N 0.282 114.638 114.554 -0.329 0.000 2.833 90 T HA 0.023 4.373 4.350 0.000 0.000 0.269 90 T C 2.146 176.776 174.700 -0.118 0.000 1.054 90 T CA 1.369 63.337 62.100 -0.222 0.000 1.135 90 T CB -0.312 68.517 68.868 -0.065 0.000 0.869 90 T HN 0.568 nan 8.240 nan 0.000 0.466 91 A N 2.214 124.972 122.820 -0.102 0.000 1.872 91 A HA -0.082 4.238 4.320 0.000 0.000 0.214 91 A C 2.112 179.678 177.584 -0.029 0.000 1.187 91 A CA 1.572 53.583 52.037 -0.043 0.000 0.614 91 A CB -0.789 18.188 19.000 -0.037 0.000 0.826 91 A HN 0.594 nan 8.150 nan 0.000 0.442 92 N N -1.053 117.607 118.700 -0.067 0.000 2.223 92 N HA -0.172 4.568 4.740 0.000 0.000 0.185 92 N C 1.573 177.135 175.510 0.087 0.000 1.016 92 N CA 1.086 54.130 53.050 -0.009 0.000 0.863 92 N CB -0.266 38.207 38.487 -0.024 0.000 0.983 92 N HN 0.511 nan 8.380 nan 0.000 0.429 93 H N 0.185 119.258 119.070 0.005 0.000 2.387 93 H HA -0.014 4.542 4.556 0.000 0.000 0.299 93 H C 2.005 177.335 175.328 0.004 0.000 1.090 93 H CA 1.159 57.209 56.048 0.004 0.000 1.332 93 H CB -0.538 29.226 29.762 0.004 0.000 1.386 93 H HN 0.195 nan 8.280 nan 0.000 0.516 94 T N 0.530 115.171 114.554 0.145 0.000 2.896 94 T HA 0.029 4.379 4.350 0.000 0.000 0.263 94 T C 1.398 176.129 174.700 0.052 0.000 1.050 94 T CA 0.218 62.365 62.100 0.078 0.000 1.140 94 T CB -0.117 68.783 68.868 0.053 0.000 0.877 94 T HN -0.047 nan 8.240 nan 0.000 0.457 101 S N 0.057 115.759 115.700 0.004 0.000 2.414 101 S HA -0.003 4.467 4.470 0.000 0.000 0.227 101 S C 1.762 176.365 174.600 0.003 0.000 1.022 101 S CA 1.342 59.544 58.200 0.003 0.000 0.958 101 S CB -0.171 63.031 63.200 0.004 0.000 0.797 101 S HN 0.495 nan 8.310 nan 0.000 0.493 102 L N 2.261 123.486 121.223 0.004 0.000 2.046 102 L HA -0.115 4.225 4.340 0.000 0.000 0.208 102 L C 1.613 178.485 176.870 0.003 0.000 1.077 102 L CA 1.808 56.650 54.840 0.004 0.000 0.747 102 L CB -0.614 41.448 42.059 0.005 0.000 0.896 102 L HN 0.087 nan 8.230 nan 0.000 0.432 103 D N -0.438 119.964 120.400 0.003 0.000 2.097 103 D HA -0.132 4.508 4.640 0.000 0.000 0.195 103 D C 2.213 178.514 176.300 0.002 0.000 0.989 103 D CA 1.510 55.512 54.000 0.003 0.000 0.827 103 D CB -0.208 40.593 40.800 0.003 0.000 0.966 103 D HN 0.450 nan 8.370 nan 0.000 0.456 104 A N 0.574 123.395 122.820 0.002 0.000 1.933 104 A HA -0.211 4.109 4.320 0.000 0.000 0.218 104 A C 2.130 179.714 177.584 0.001 0.000 1.175 104 A CA 1.877 53.914 52.037 0.001 0.000 0.628 104 A CB -0.489 18.511 19.000 0.000 0.000 0.814 104 A HN 0.145 nan 8.150 nan 0.000 0.444 105 E N 0.121 120.322 120.200 0.002 0.000 2.072 105 E HA -0.129 4.221 4.350 0.000 0.000 0.191 105 E C 1.950 178.552 176.600 0.002 0.000 0.985 105 E CA 1.638 58.039 56.400 0.002 0.000 0.801 105 E CB -0.177 29.524 29.700 0.002 0.000 0.750 105 E HN 0.609 nan 8.360 nan 0.000 0.452 106 K N -0.114 120.288 120.400 0.002 0.000 2.009 106 K HA -0.156 4.164 4.320 0.000 0.000 0.210 106 K C 2.166 178.767 176.600 0.002 0.000 1.049 106 K CA 1.438 57.726 56.287 0.002 0.000 0.929 106 K CB -0.312 32.190 32.500 0.002 0.000 0.714 106 K HN 0.186 nan 8.250 nan 0.000 0.440 107 A N 1.304 124.125 122.820 0.002 0.000 1.877 107 A HA -0.258 4.062 4.320 0.000 0.000 0.216 107 A C 2.193 179.777 177.584 0.001 0.000 1.186 107 A CA 1.559 53.596 52.037 0.002 0.000 0.620 107 A CB -0.601 18.400 19.000 0.001 0.000 0.822 107 A HN 0.375 nan 8.150 nan 0.000 0.443 108 Q N -0.559 119.242 119.800 0.001 0.000 2.002 108 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 108 Q C 2.146 178.147 176.000 0.001 0.000 0.988 108 Q CA 2.111 57.914 55.803 0.001 0.000 0.843 108 Q CB -0.645 28.093 28.738 0.001 0.000 0.908 108 Q HN 0.573 nan 8.270 nan 0.000 0.420 109 G N 0.857 109.658 108.800 0.001 0.000 2.442 109 G HA2 -0.346 3.614 3.960 0.000 0.000 0.219 109 G HA3 -0.346 3.614 3.960 0.000 0.000 0.219 109 G C 1.275 176.176 174.900 0.001 0.000 1.141 109 G CA 1.014 46.115 45.100 0.001 0.000 0.763 109 G HN 0.560 nan 8.290 nan 0.000 0.554 110 Q N 0.179 119.980 119.800 0.001 0.000 2.119 110 Q HA -0.064 4.276 4.340 0.000 0.000 0.201 110 Q C 2.429 178.430 176.000 0.002 0.000 0.972 110 Q CA 1.548 57.352 55.803 0.002 0.000 0.847 110 Q CB -0.216 28.523 28.738 0.002 0.000 0.903 110 Q HN 0.512 nan 8.270 nan 0.000 0.433 111 K N 0.337 120.739 120.400 0.002 0.000 2.057 111 K HA -0.187 4.133 4.320 0.000 0.000 0.206 111 K C 2.156 178.757 176.600 0.002 0.000 1.050 111 K CA 1.447 57.735 56.287 0.002 0.000 0.935 111 K CB 0.040 32.541 32.500 0.002 0.000 0.715 111 K HN -0.043 nan 8.250 nan 0.000 0.439 112 K N 0.464 120.865 120.400 0.002 0.000 2.026 112 K HA -0.101 4.219 4.320 0.000 0.000 0.208 112 K C 1.754 178.355 176.600 0.002 0.000 1.048 112 K CA 1.458 57.746 56.287 0.002 0.000 0.929 112 K CB -0.301 32.200 32.500 0.001 0.000 0.713 112 K HN -0.007 nan 8.250 nan 0.000 0.439 113 V N 1.399 121.314 119.914 0.001 0.000 2.252 113 V HA -0.297 3.823 4.120 0.000 0.000 0.249 113 V C 2.384 178.479 176.094 0.002 0.000 1.056 113 V CA 2.410 64.710 62.300 0.001 0.000 1.022 113 V CB -0.621 31.203 31.823 0.001 0.000 0.641 113 V HN 0.552 nan 8.190 nan 0.000 0.445 114 E N -0.206 119.996 120.200 0.003 0.000 2.130 114 E HA -0.306 4.044 4.350 0.000 0.000 0.196 114 E C 2.266 178.869 176.600 0.005 0.000 0.998 114 E CA 1.737 58.140 56.400 0.004 0.000 0.806 114 E CB -0.134 29.569 29.700 0.004 0.000 0.738 114 E HN 0.724 nan 8.360 nan 0.000 0.459 115 E N 0.262 120.465 120.200 0.005 0.000 2.031 115 E HA -0.203 4.147 4.350 0.000 0.000 0.193 115 E C 2.294 178.897 176.600 0.005 0.000 0.994 115 E CA 1.202 57.605 56.400 0.006 0.000 0.800 115 E CB -0.091 29.612 29.700 0.004 0.000 0.752 115 E HN 0.344 nan 8.360 nan 0.000 0.447 116 L N 0.924 122.149 121.223 0.003 0.000 2.093 116 L HA -0.153 4.187 4.340 0.000 0.000 0.208 116 L C 2.535 179.405 176.870 0.000 0.000 1.085 116 L CA 0.902 55.743 54.840 0.002 0.000 0.755 116 L CB -0.346 41.713 42.059 0.000 0.000 0.904 116 L HN 0.110 nan 8.230 nan 0.000 0.435 117 E N 0.254 120.454 120.200 0.000 0.000 2.150 117 E HA -0.144 4.206 4.350 0.000 0.000 0.193 117 E C 2.205 178.806 176.600 0.001 0.000 0.985 117 E CA 1.248 57.647 56.400 -0.002 0.000 0.814 117 E CB -0.251 29.448 29.700 -0.002 0.000 0.752 117 E HN 0.551 nan 8.360 nan 0.000 0.466 118 G N 1.294 110.099 108.800 0.008 0.000 2.418 118 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 118 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 118 G C 1.504 176.415 174.900 0.019 0.000 1.158 118 G CA 0.645 45.756 45.100 0.018 0.000 0.771 118 G HN 0.261 nan 8.290 nan 0.000 0.545 119 E N -0.172 120.036 120.200 0.012 0.000 2.077 119 E HA -0.082 4.268 4.350 0.000 0.000 0.193 119 E C 2.492 179.094 176.600 0.003 0.000 0.989 119 E CA 0.669 57.075 56.400 0.011 0.000 0.800 119 E CB -0.145 29.558 29.700 0.006 0.000 0.746 119 E HN 0.509 nan 8.360 nan 0.000 0.452 120 I N 0.735 121.301 120.570 -0.007 0.000 2.286 120 I HA -0.263 3.907 4.170 0.000 0.000 0.248 120 I C 2.608 178.698 176.117 -0.046 0.000 1.115 120 I CA 1.574 62.861 61.300 -0.022 0.000 1.392 120 I CB -0.400 37.587 38.000 -0.023 0.000 1.065 120 I HN 0.289 nan 8.210 nan 0.000 0.418 121 T N -2.658 111.868 114.554 -0.047 0.000 2.821 121 T HA -0.133 4.217 4.350 0.000 0.000 0.267 121 T C 1.844 176.488 174.700 -0.094 0.000 1.046 121 T CA 1.661 63.691 62.100 -0.116 0.000 1.139 121 T CB -0.841 67.992 68.868 -0.059 0.000 0.871 121 T HN 0.200 nan 8.240 nan 0.000 0.454 122 T N 2.594 117.177 114.554 0.049 0.000 2.622 122 T HA -0.035 4.315 4.350 0.000 0.000 0.266 122 T C 1.808 176.546 174.700 0.064 0.000 1.047 122 T CA 1.316 63.489 62.100 0.122 0.000 1.159 122 T CB -0.625 68.291 68.868 0.079 0.000 0.863 122 T HN 0.115 nan 8.240 nan 0.000 0.422 123 L N 1.919 123.152 121.223 0.016 0.000 2.081 123 L HA -0.101 4.239 4.340 0.000 0.000 0.212 123 L C 2.268 179.129 176.870 -0.015 0.000 1.080 123 L CA 1.527 56.369 54.840 0.004 0.000 0.754 123 L CB -1.069 40.987 42.059 -0.005 0.000 0.893 123 L HN 0.241 nan 8.230 nan 0.000 0.433 124 N N -1.162 117.496 118.700 -0.069 0.000 2.188 124 N HA -0.159 4.581 4.740 0.000 0.000 0.184 124 N C 1.857 177.309 175.510 -0.096 0.000 1.018 124 N CA 1.215 54.197 53.050 -0.113 0.000 0.858 124 N CB -0.258 38.116 38.487 -0.189 0.000 0.989 124 N HN 0.551 nan 8.380 nan 0.000 0.426 125 H N 0.497 119.567 119.070 0.000 0.000 2.389 125 H HA 0.075 4.631 4.556 0.000 0.000 0.299 125 H C 1.860 177.188 175.328 0.000 0.000 1.081 125 H CA 1.103 57.151 56.048 0.000 0.000 1.345 125 H CB 0.298 30.060 29.762 0.000 0.000 1.393 125 H HN 0.140 nan 8.280 nan 0.000 0.520 126 K N 0.091 120.563 120.400 0.119 0.000 2.148 126 K HA -0.100 4.220 4.320 0.000 0.000 0.204 126 K C 1.821 178.445 176.600 0.040 0.000 1.050 126 K CA 0.584 56.910 56.287 0.065 0.000 0.942 126 K CB -0.016 32.511 32.500 0.046 0.000 0.724 126 K HN 0.079 nan 8.250 nan 0.000 0.446 127 L N 1.821 123.060 121.223 0.026 0.000 2.093 127 L HA -0.166 4.174 4.340 0.000 0.000 0.208 127 L C 2.192 179.072 176.870 0.016 0.000 1.085 127 L CA 1.662 56.509 54.840 0.012 0.000 0.755 127 L CB -0.384 41.673 42.059 -0.003 0.000 0.904 127 L HN 0.192 nan 8.230 nan 0.000 0.435 128 Q N -0.701 119.116 119.800 0.027 0.000 2.020 128 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 128 Q C 1.793 177.812 176.000 0.032 0.000 0.982 128 Q CA 1.863 57.686 55.803 0.033 0.000 0.838 128 Q CB -0.139 28.633 28.738 0.057 0.000 0.899 128 Q HN 0.561 nan 8.270 nan 0.000 0.423 129 D N 0.179 120.602 120.400 0.039 0.000 2.117 129 D HA -0.103 4.537 4.640 0.000 0.000 0.198 129 D C 1.721 178.032 176.300 0.019 0.000 0.982 129 D CA 1.193 55.209 54.000 0.028 0.000 0.828 129 D CB -0.105 40.711 40.800 0.028 0.000 0.967 129 D HN 0.220 nan 8.370 nan 0.000 0.464 130 A N 0.676 123.507 122.820 0.018 0.000 1.902 130 A HA -0.135 4.185 4.320 0.000 0.000 0.217 130 A C 2.425 180.015 177.584 0.010 0.000 1.181 130 A CA 1.736 53.780 52.037 0.013 0.000 0.623 130 A CB -0.504 18.503 19.000 0.012 0.000 0.818 130 A HN 0.156 nan 8.150 nan 0.000 0.443 131 S N -0.142 115.565 115.700 0.011 0.000 2.423 131 S HA 0.073 4.543 4.470 0.000 0.000 0.231 131 S C 2.157 176.762 174.600 0.008 0.000 1.014 131 S CA 0.900 59.105 58.200 0.008 0.000 0.965 131 S CB -0.308 62.896 63.200 0.007 0.000 0.785 131 S HN 0.766 nan 8.310 nan 0.000 0.495 132 A N 1.676 124.502 122.820 0.011 0.000 1.873 132 A HA -0.082 4.238 4.320 0.000 0.000 0.215 132 A C 2.048 179.637 177.584 0.008 0.000 1.186 132 A CA 1.646 53.689 52.037 0.010 0.000 0.616 132 A CB -0.649 18.358 19.000 0.012 0.000 0.823 132 A HN 0.404 nan 8.150 nan 0.000 0.442 133 E N -0.032 120.173 120.200 0.008 0.000 2.058 133 E HA -0.145 4.205 4.350 0.000 0.000 0.194 133 E C 1.831 178.434 176.600 0.005 0.000 0.997 133 E CA 1.662 58.066 56.400 0.006 0.000 0.801 133 E CB -0.441 29.263 29.700 0.007 0.000 0.746 133 E HN 0.226 nan 8.360 nan 0.000 0.450 134 V N 1.132 121.049 119.914 0.005 0.000 2.407 134 V HA -0.201 3.919 4.120 0.000 0.000 0.248 134 V C 2.190 178.287 176.094 0.004 0.000 1.055 134 V CA 1.979 64.281 62.300 0.004 0.000 1.049 134 V CB -0.460 31.365 31.823 0.004 0.000 0.662 134 V HN 0.258 nan 8.190 nan 0.000 0.455 135 E N -0.198 120.005 120.200 0.004 0.000 2.107 135 E HA -0.147 4.203 4.350 0.000 0.000 0.191 135 E C 2.306 178.908 176.600 0.003 0.000 0.982 135 E CA 0.745 57.148 56.400 0.004 0.000 0.809 135 E CB -0.286 29.416 29.700 0.004 0.000 0.756 135 E HN 0.499 nan 8.360 nan 0.000 0.459 136 R N 0.322 120.824 120.500 0.004 0.000 2.083 136 R HA -0.144 4.196 4.340 0.000 0.000 0.237 136 R C 2.102 178.404 176.300 0.003 0.000 1.137 136 R CA 1.012 57.114 56.100 0.003 0.000 0.951 136 R CB -0.092 30.210 30.300 0.004 0.000 0.851 136 R HN 0.061 nan 8.270 nan 0.000 0.434 137 L N 0.701 121.926 121.223 0.003 0.000 2.093 137 L HA -0.068 4.272 4.340 0.000 0.000 0.208 137 L C 2.409 179.281 176.870 0.002 0.000 1.085 137 L CA 1.587 56.429 54.840 0.002 0.000 0.755 137 L CB -0.797 41.264 42.059 0.003 0.000 0.904 137 L HN 0.143 nan 8.230 nan 0.000 0.435 138 R N -0.868 119.634 120.500 0.002 0.000 2.081 138 R HA -0.138 4.202 4.340 0.000 0.000 0.235 138 R C 2.381 178.682 176.300 0.002 0.000 1.131 138 R CA 1.355 57.456 56.100 0.002 0.000 0.960 138 R CB -0.108 30.193 30.300 0.002 0.000 0.856 138 R HN 0.266 nan 8.270 nan 0.000 0.436 139 R N -0.135 120.366 120.500 0.002 0.000 2.073 139 R HA -0.095 4.245 4.340 0.000 0.000 0.229 139 R C 2.017 178.318 176.300 0.001 0.000 1.120 139 R CA 1.202 57.303 56.100 0.002 0.000 0.967 139 R CB -0.083 30.218 30.300 0.002 0.000 0.862 139 R HN 0.232 nan 8.270 nan 0.000 0.436 140 E N 0.336 120.537 120.200 0.002 0.000 2.409 140 E HA -0.127 4.223 4.350 0.000 0.000 0.198 140 E C 1.503 178.104 176.600 0.001 0.000 1.024 140 E CA 0.529 56.929 56.400 0.001 0.000 0.861 140 E CB 0.079 29.780 29.700 0.001 0.000 0.788 140 E HN 0.293 nan 8.360 nan 0.000 0.521 141 N N 0.105 118.805 118.700 0.001 0.000 2.220 141 N HA -0.143 4.597 4.740 0.000 0.000 0.182 141 N C 1.818 177.329 175.510 0.001 0.000 1.023 141 N CA 0.718 53.769 53.050 0.001 0.000 0.856 141 N CB 0.098 38.586 38.487 0.001 0.000 0.997 141 N HN 0.204 nan 8.380 nan 0.000 0.429 142 Q N 0.529 120.330 119.800 0.001 0.000 2.230 142 Q HA -0.012 4.328 4.340 0.000 0.000 0.202 142 Q C 1.967 177.968 176.000 0.001 0.000 0.963 142 Q CA 0.542 56.345 55.803 0.001 0.000 0.866 142 Q CB 0.374 29.113 28.738 0.001 0.000 0.931 142 Q HN 0.132 nan 8.270 nan 0.000 0.452 143 V N 0.689 120.603 119.914 0.001 0.000 2.270 143 V HA -0.278 3.842 4.120 0.000 0.000 0.245 143 V C 2.195 178.290 176.094 0.001 0.000 1.043 143 V CA 1.547 63.847 62.300 0.001 0.000 1.014 143 V CB -0.424 31.400 31.823 0.001 0.000 0.645 143 V HN 0.424 nan 8.190 nan 0.000 0.447 144 L N -0.139 121.084 121.223 0.001 0.000 2.093 144 L HA -0.160 4.180 4.340 0.000 0.000 0.208 144 L C 2.734 179.605 176.870 0.001 0.000 1.085 144 L CA 1.744 56.584 54.840 0.001 0.000 0.755 144 L CB -0.751 41.309 42.059 0.001 0.000 0.904 144 L HN 0.432 nan 8.230 nan 0.000 0.435 145 S N -0.061 115.639 115.700 0.001 0.000 2.374 145 S HA -0.178 4.292 4.470 0.000 0.000 0.227 145 S C 1.909 176.510 174.600 0.001 0.000 1.037 145 S CA 1.734 59.935 58.200 0.001 0.000 1.024 145 S CB -0.160 63.040 63.200 0.001 0.000 0.861 145 S HN 0.218 nan 8.310 nan 0.000 0.456 146 V N 2.165 122.079 119.914 0.001 0.000 2.453 146 V HA -0.050 4.070 4.120 0.000 0.000 0.247 146 V C 2.665 178.760 176.094 0.001 0.000 1.048 146 V CA 1.542 63.843 62.300 0.001 0.000 1.049 146 V CB -0.767 31.056 31.823 0.001 0.000 0.672 146 V HN 0.414 nan 8.190 nan 0.000 0.457 147 R N -0.373 120.128 120.500 0.001 0.000 2.136 147 R HA -0.261 4.079 4.340 0.000 0.000 0.242 147 R C 2.215 178.515 176.300 0.000 0.000 1.131 147 R CA 2.415 58.516 56.100 0.000 0.000 0.937 147 R CB -0.635 29.665 30.300 0.001 0.000 0.863 147 R HN 0.428 nan 8.270 nan 0.000 0.435 148 I N -0.270 120.300 120.570 0.000 0.000 2.400 148 I HA 0.014 4.184 4.170 0.000 0.000 0.248 148 I C 0.821 176.938 176.117 0.000 0.000 1.109 148 I CA 0.809 62.109 61.300 0.000 0.000 1.425 148 I CB -0.082 37.919 38.000 0.000 0.000 1.094 148 I HN 0.149 nan 8.210 nan 0.000 0.425 149 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