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_D 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 0.001 0.000 1.382 51 E CA 0.000 56.401 56.400 0.001 0.000 0.976 51 E CB 0.000 29.701 29.700 0.001 0.000 0.812 52 A N 1.310 124.130 122.820 0.001 0.000 2.015 52 A HA 0.320 4.640 4.320 -0.000 0.000 0.219 52 A C 2.136 179.720 177.584 0.001 0.000 1.163 52 A CA 2.226 54.264 52.037 0.001 0.000 0.646 52 A CB -0.812 18.188 19.000 0.001 0.000 0.806 52 A HN 0.513 nan 8.150 nan 0.000 0.448 53 A N -0.563 122.258 122.820 0.001 0.000 2.066 53 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 53 A C 2.199 179.784 177.584 0.002 0.000 1.157 53 A CA 1.085 53.123 52.037 0.001 0.000 0.670 53 A CB -0.300 18.701 19.000 0.001 0.000 0.804 53 A HN 0.520 nan 8.150 nan 0.000 0.453 54 R N -0.395 120.106 120.500 0.002 0.000 2.057 54 R HA -0.055 4.285 4.340 -0.000 0.000 0.224 54 R C 1.472 177.774 176.300 0.002 0.000 1.136 54 R CA 1.257 57.358 56.100 0.002 0.000 0.968 54 R CB -0.299 30.003 30.300 0.002 0.000 0.863 54 R HN 0.391 nan 8.270 nan 0.000 0.433 55 D N -0.142 120.260 120.400 0.002 0.000 2.116 55 D HA -0.138 4.502 4.640 -0.000 0.000 0.193 55 D C 1.802 178.104 176.300 0.002 0.000 0.998 55 D CA 1.659 55.661 54.000 0.002 0.000 0.836 55 D CB -0.646 40.155 40.800 0.001 0.000 0.951 55 D HN 0.366 nan 8.370 nan 0.000 0.449 56 G N 0.742 109.543 108.800 0.001 0.000 2.433 56 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 56 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 56 G C 1.575 176.476 174.900 0.001 0.000 1.186 56 G CA 0.772 45.873 45.100 0.001 0.000 0.779 56 G HN 0.262 nan 8.290 nan 0.000 0.543 57 L N 0.681 121.905 121.223 0.002 0.000 2.079 57 L HA 0.016 4.356 4.340 -0.000 0.000 0.210 57 L C 2.707 179.579 176.870 0.004 0.000 1.081 57 L CA 2.129 56.970 54.840 0.003 0.000 0.752 57 L CB -0.620 41.441 42.059 0.004 0.000 0.896 57 L HN 0.240 nan 8.230 nan 0.000 0.433 58 R N -0.830 119.672 120.500 0.004 0.000 2.083 58 R HA -0.165 4.175 4.340 -0.000 0.000 0.237 58 R C 2.185 178.488 176.300 0.005 0.000 1.137 58 R CA 1.473 57.576 56.100 0.005 0.000 0.951 58 R CB -0.394 29.909 30.300 0.005 0.000 0.851 58 R HN 0.530 nan 8.270 nan 0.000 0.434 59 A N 0.466 123.288 122.820 0.003 0.000 1.930 59 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 59 A C 1.263 178.847 177.584 0.000 0.000 1.175 59 A CA 0.867 52.905 52.037 0.002 0.000 0.627 59 A CB -0.385 18.615 19.000 0.000 0.000 0.815 59 A HN 0.157 nan 8.150 nan 0.000 0.443 63 A N 1.592 124.410 122.820 -0.002 0.000 1.933 63 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 63 A C 1.984 179.548 177.584 -0.033 0.000 1.175 63 A CA 1.812 53.841 52.037 -0.014 0.000 0.628 63 A CB -0.421 18.570 19.000 -0.016 0.000 0.814 63 A HN 0.089 nan 8.150 nan 0.000 0.444 64 R N -0.090 120.390 120.500 -0.032 0.000 2.073 64 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 64 R C 2.029 178.285 176.300 -0.073 0.000 1.134 64 R CA 1.714 57.769 56.100 -0.075 0.000 0.952 64 R CB -0.262 30.025 30.300 -0.022 0.000 0.850 64 R HN 0.610 nan 8.270 nan 0.000 0.433 65 N N -0.169 118.560 118.700 0.049 0.000 2.120 65 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 65 N C 1.807 177.364 175.510 0.079 0.000 1.024 65 N CA 1.434 54.568 53.050 0.141 0.000 0.852 65 N CB -0.133 38.414 38.487 0.101 0.000 1.003 65 N HN 0.062 nan 8.380 nan 0.000 0.424 66 V N 1.746 121.675 119.914 0.024 0.000 2.392 66 V HA -0.242 3.878 4.120 -0.000 0.000 0.249 66 V C 2.721 178.809 176.094 -0.010 0.000 1.059 66 V CA 2.260 64.566 62.300 0.011 0.000 1.051 66 V CB -1.088 30.734 31.823 -0.001 0.000 0.658 66 V HN 0.565 nan 8.190 nan 0.000 0.455 67 T N -2.567 111.947 114.554 -0.066 0.000 2.857 67 T HA -0.233 4.117 4.350 -0.000 0.000 0.266 67 T C 1.668 176.310 174.700 -0.097 0.000 1.048 67 T CA 1.733 63.771 62.100 -0.103 0.000 1.139 67 T CB -0.602 68.167 68.868 -0.164 0.000 0.874 67 T HN 0.621 nan 8.240 nan 0.000 0.455 68 H N 0.702 119.774 119.070 0.004 0.000 2.352 68 H HA 0.092 4.648 4.556 -0.000 0.000 0.299 68 H C 2.056 177.386 175.328 0.004 0.000 1.097 68 H CA 1.262 57.312 56.048 0.004 0.000 1.311 68 H CB -0.263 29.500 29.762 0.003 0.000 1.377 68 H HN 0.141 nan 8.280 nan 0.000 0.504 69 L N -0.143 121.152 121.223 0.119 0.000 1.970 69 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 69 L C 2.348 179.245 176.870 0.045 0.000 1.071 69 L CA 1.247 56.127 54.840 0.066 0.000 0.751 69 L CB -0.845 41.241 42.059 0.044 0.000 0.889 69 L HN 0.254 nan 8.230 nan 0.000 0.432 70 L N -0.834 120.405 121.223 0.028 0.000 1.990 70 L HA -0.296 4.044 4.340 -0.000 0.000 0.213 70 L C 2.623 179.507 176.870 0.023 0.000 1.072 70 L CA 1.890 56.740 54.840 0.017 0.000 0.755 70 L CB -0.743 41.317 42.059 0.002 0.000 0.889 70 L HN 0.374 nan 8.230 nan 0.000 0.432 71 Q N -0.794 119.022 119.800 0.026 0.000 2.133 71 Q HA -0.272 4.068 4.340 -0.000 0.000 0.208 71 Q C 2.213 178.237 176.000 0.040 0.000 0.991 71 Q CA 2.184 58.008 55.803 0.035 0.000 0.867 71 Q CB -0.264 28.506 28.738 0.052 0.000 0.911 71 Q HN 0.614 nan 8.270 nan 0.000 0.417 72 Q N -0.419 119.408 119.800 0.046 0.000 2.079 72 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 72 Q C 1.814 177.830 176.000 0.025 0.000 0.974 72 Q CA 1.301 57.125 55.803 0.035 0.000 0.840 72 Q CB -0.031 28.728 28.738 0.034 0.000 0.898 72 Q HN 0.526 nan 8.270 nan 0.000 0.430 73 E N 0.641 120.855 120.200 0.024 0.000 2.208 73 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 73 E C 2.190 178.803 176.600 0.021 0.000 0.988 73 E CA 0.387 56.797 56.400 0.017 0.000 0.828 73 E CB -0.023 29.685 29.700 0.013 0.000 0.763 73 E HN 0.352 nan 8.360 nan 0.000 0.478 74 L N 0.729 121.969 121.223 0.028 0.000 2.109 74 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 74 L C 2.458 179.354 176.870 0.043 0.000 1.086 74 L CA 1.174 56.037 54.840 0.039 0.000 0.760 74 L CB -0.609 41.472 42.059 0.036 0.000 0.910 74 L HN 0.074 nan 8.230 nan 0.000 0.437 75 T N -0.738 113.837 114.554 0.034 0.000 2.684 75 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 75 T C 1.748 176.464 174.700 0.028 0.000 1.036 75 T CA 1.460 63.579 62.100 0.032 0.000 1.148 75 T CB -0.192 68.692 68.868 0.026 0.000 0.863 75 T HN 0.357 nan 8.240 nan 0.000 0.436 76 E N 0.702 120.912 120.200 0.017 0.000 2.085 76 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 76 E C 2.548 179.145 176.600 -0.005 0.000 0.994 76 E CA 1.071 57.472 56.400 0.003 0.000 0.801 76 E CB -0.208 29.488 29.700 -0.006 0.000 0.743 76 E HN 0.497 nan 8.360 nan 0.000 0.453 77 A N 0.948 123.773 122.820 0.008 0.000 1.930 77 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 77 A C 2.052 179.687 177.584 0.085 0.000 1.175 77 A CA 1.563 53.602 52.037 0.004 0.000 0.627 77 A CB -0.435 18.596 19.000 0.051 0.000 0.815 77 A HN 0.231 nan 8.150 nan 0.000 0.443 78 Q N -0.163 119.705 119.800 0.114 0.000 2.046 78 Q HA -0.207 4.133 4.340 -0.000 0.000 0.200 78 Q C 2.131 178.206 176.000 0.125 0.000 0.975 78 Q CA 1.991 57.887 55.803 0.155 0.000 0.836 78 Q CB -0.168 28.626 28.738 0.094 0.000 0.896 78 Q HN 0.674 nan 8.270 nan 0.000 0.428 79 K N -0.621 119.815 120.400 0.061 0.000 2.057 79 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 79 K C 1.926 178.539 176.600 0.022 0.000 1.049 79 K CA 1.403 57.713 56.287 0.038 0.000 0.931 79 K CB -0.478 32.032 32.500 0.017 0.000 0.714 79 K HN 0.332 nan 8.250 nan 0.000 0.440 80 G N 0.669 109.454 108.800 -0.025 0.000 2.480 80 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 80 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 80 G C 1.209 176.069 174.900 -0.067 0.000 1.200 80 G CA 0.885 45.927 45.100 -0.098 0.000 0.782 80 G HN 0.278 nan 8.290 nan 0.000 0.554 81 F N 1.222 121.169 119.950 -0.005 0.000 2.161 81 F HA -0.077 4.450 4.527 0.000 0.000 0.300 81 F C 3.112 178.907 175.800 -0.007 0.000 1.089 81 F CA 1.637 59.634 58.000 -0.006 0.000 1.282 81 F CB -0.417 38.580 39.000 -0.005 0.000 1.010 81 F HN 0.217 nan 8.300 nan 0.000 0.485 82 Q N -0.441 119.467 119.800 0.179 0.000 2.123 82 Q HA -0.163 4.177 4.340 -0.000 0.000 0.199 82 Q C 1.670 177.705 176.000 0.059 0.000 0.966 82 Q CA 1.393 57.255 55.803 0.098 0.000 0.845 82 Q CB -0.181 28.599 28.738 0.070 0.000 0.907 82 Q HN 0.327 nan 8.270 nan 0.000 0.439 83 D N -0.001 120.424 120.400 0.043 0.000 2.149 83 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 83 D C 1.845 178.153 176.300 0.013 0.000 0.972 83 D CA 0.700 54.711 54.000 0.017 0.000 0.835 83 D CB 0.014 40.815 40.800 0.001 0.000 0.966 83 D HN 0.015 nan 8.370 nan 0.000 0.476 84 V N 0.871 120.798 119.914 0.021 0.000 2.759 84 V HA -0.158 3.962 4.120 -0.000 0.000 0.256 84 V C 2.297 178.412 176.094 0.035 0.000 1.080 84 V CA 1.370 63.682 62.300 0.020 0.000 1.101 84 V CB -0.177 31.656 31.823 0.017 0.000 0.698 84 V HN 0.203 nan 8.190 nan 0.000 0.477 85 E N 0.053 120.284 120.200 0.052 0.000 2.086 85 E HA -0.097 4.253 4.350 -0.000 0.000 0.190 85 E C 2.295 178.893 176.600 -0.002 0.000 0.975 85 E CA 0.932 57.352 56.400 0.034 0.000 0.813 85 E CB -0.118 29.609 29.700 0.045 0.000 0.768 85 E HN 0.539 nan 8.360 nan 0.000 0.457 86 A N 1.105 123.924 122.820 -0.001 0.000 1.917 86 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 86 A C 2.065 179.627 177.584 -0.037 0.000 1.182 86 A CA 1.826 53.852 52.037 -0.019 0.000 0.633 86 A CB -0.621 18.377 19.000 -0.003 0.000 0.819 86 A HN 0.328 nan 8.150 nan 0.000 0.448 87 Q N -0.916 118.871 119.800 -0.023 0.000 2.119 87 Q HA -0.042 4.298 4.340 -0.000 0.000 0.201 87 Q C 2.369 178.344 176.000 -0.041 0.000 0.972 87 Q CA 1.280 57.067 55.803 -0.028 0.000 0.847 87 Q CB -0.349 28.379 28.738 -0.016 0.000 0.903 87 Q HN 0.707 nan 8.270 nan 0.000 0.433 88 A N 0.818 123.617 122.820 -0.036 0.000 1.929 88 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 88 A C 2.245 179.774 177.584 -0.091 0.000 1.176 88 A CA 1.358 53.370 52.037 -0.043 0.000 0.628 88 A CB -0.632 18.356 19.000 -0.020 0.000 0.816 88 A HN 0.382 nan 8.150 nan 0.000 0.444 89 A N -1.028 121.715 122.820 -0.128 0.000 1.898 89 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 89 A C 2.285 179.614 177.584 -0.425 0.000 1.181 89 A CA 2.223 54.104 52.037 -0.260 0.000 0.620 89 A CB -1.199 17.667 19.000 -0.223 0.000 0.819 89 A HN 0.390 nan 8.150 nan 0.000 0.442 90 T N 0.035 114.440 114.554 -0.249 0.000 2.867 90 T HA 0.051 4.401 4.350 -0.000 0.000 0.268 90 T C 2.131 176.777 174.700 -0.089 0.000 1.057 90 T CA 1.338 63.337 62.100 -0.169 0.000 1.136 90 T CB -0.300 68.534 68.868 -0.057 0.000 0.874 90 T HN 0.570 nan 8.240 nan 0.000 0.466 91 A N 2.101 124.877 122.820 -0.074 0.000 1.929 91 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 91 A C 2.238 179.812 177.584 -0.017 0.000 1.176 91 A CA 1.104 53.124 52.037 -0.028 0.000 0.628 91 A CB -0.430 18.557 19.000 -0.023 0.000 0.816 91 A HN 0.361 nan 8.150 nan 0.000 0.444 92 N N -0.318 118.350 118.700 -0.053 0.000 2.188 92 N HA -0.138 4.602 4.740 -0.000 0.000 0.184 92 N C 1.491 177.057 175.510 0.092 0.000 1.018 92 N CA 1.407 54.453 53.050 -0.007 0.000 0.858 92 N CB -0.532 37.934 38.487 -0.035 0.000 0.989 92 N HN 0.571 nan 8.380 nan 0.000 0.426 93 H N 0.680 119.754 119.070 0.006 0.000 2.321 93 H HA 0.019 4.575 4.556 -0.001 0.000 0.300 93 H C 1.940 177.270 175.328 0.004 0.000 1.087 93 H CA 1.372 57.423 56.048 0.005 0.000 1.319 93 H CB -0.790 28.975 29.762 0.005 0.000 1.379 93 H HN 0.195 nan 8.280 nan 0.000 0.501 94 T N 1.201 115.836 114.554 0.136 0.000 2.746 94 T HA -0.047 4.303 4.350 -0.000 0.000 0.267 94 T C 1.455 176.186 174.700 0.052 0.000 1.039 94 T CA 0.617 62.761 62.100 0.074 0.000 1.142 94 T CB -0.379 68.517 68.868 0.047 0.000 0.866 94 T HN -0.036 nan 8.240 nan 0.000 0.444 101 S N 0.179 115.881 115.700 0.004 0.000 2.402 101 S HA -0.089 4.381 4.470 -0.000 0.000 0.229 101 S C 1.815 176.417 174.600 0.003 0.000 1.021 101 S CA 1.650 59.852 58.200 0.003 0.000 0.974 101 S CB -0.244 62.958 63.200 0.004 0.000 0.800 101 S HN 0.571 nan 8.310 nan 0.000 0.484 102 L N 1.988 123.214 121.223 0.004 0.000 2.056 102 L HA -0.035 4.305 4.340 -0.000 0.000 0.207 102 L C 1.678 178.550 176.870 0.003 0.000 1.078 102 L CA 1.800 56.643 54.840 0.004 0.000 0.749 102 L CB -0.819 41.243 42.059 0.005 0.000 0.901 102 L HN 0.066 nan 8.230 nan 0.000 0.433 103 D N -0.445 119.957 120.400 0.003 0.000 2.092 103 D HA -0.181 4.459 4.640 -0.000 0.000 0.193 103 D C 2.219 178.520 176.300 0.002 0.000 0.994 103 D CA 1.615 55.616 54.000 0.002 0.000 0.828 103 D CB -0.128 40.673 40.800 0.002 0.000 0.963 103 D HN 0.456 nan 8.370 nan 0.000 0.450 104 A N 0.282 123.103 122.820 0.001 0.000 1.908 104 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 104 A C 2.139 179.724 177.584 0.001 0.000 1.181 104 A CA 2.031 54.068 52.037 0.001 0.000 0.627 104 A CB -0.702 18.298 19.000 0.000 0.000 0.818 104 A HN 0.198 nan 8.150 nan 0.000 0.445 105 E N 0.052 120.253 120.200 0.002 0.000 2.077 105 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 105 E C 1.949 178.550 176.600 0.001 0.000 0.989 105 E CA 1.698 58.099 56.400 0.002 0.000 0.800 105 E CB -0.192 29.509 29.700 0.002 0.000 0.746 105 E HN 0.622 nan 8.360 nan 0.000 0.452 106 K N -0.412 119.990 120.400 0.002 0.000 2.148 106 K HA -0.035 4.285 4.320 -0.000 0.000 0.204 106 K C 2.008 178.608 176.600 0.001 0.000 1.050 106 K CA 0.952 57.240 56.287 0.002 0.000 0.942 106 K CB -0.090 32.411 32.500 0.002 0.000 0.724 106 K HN 0.166 nan 8.250 nan 0.000 0.446 107 A N 1.223 124.044 122.820 0.001 0.000 1.840 107 A HA -0.231 4.089 4.320 -0.000 0.000 0.214 107 A C 2.147 179.732 177.584 0.001 0.000 1.198 107 A CA 1.407 53.445 52.037 0.001 0.000 0.608 107 A CB -0.672 18.329 19.000 0.001 0.000 0.839 107 A HN 0.325 nan 8.150 nan 0.000 0.443 108 Q N -0.534 119.266 119.800 0.001 0.000 2.096 108 Q HA -0.190 4.150 4.340 -0.000 0.000 0.208 108 Q C 1.998 177.998 176.000 0.001 0.000 0.993 108 Q CA 2.195 57.999 55.803 0.001 0.000 0.862 108 Q CB -0.599 28.140 28.738 0.001 0.000 0.915 108 Q HN 0.592 nan 8.270 nan 0.000 0.416 109 G N 0.348 109.148 108.800 0.001 0.000 2.421 109 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.216 109 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.216 109 G C 1.244 176.144 174.900 0.001 0.000 1.171 109 G CA 0.831 45.932 45.100 0.001 0.000 0.775 109 G HN 0.510 nan 8.290 nan 0.000 0.543 110 Q N 0.220 120.021 119.800 0.001 0.000 2.124 110 Q HA -0.115 4.224 4.340 -0.000 0.000 0.202 110 Q C 2.437 178.438 176.000 0.001 0.000 0.977 110 Q CA 1.671 57.474 55.803 0.001 0.000 0.850 110 Q CB -0.189 28.550 28.738 0.001 0.000 0.901 110 Q HN 0.539 nan 8.270 nan 0.000 0.429 111 K N 0.356 120.757 120.400 0.001 0.000 2.057 111 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 111 K C 2.001 178.602 176.600 0.002 0.000 1.050 111 K CA 1.304 57.592 56.287 0.002 0.000 0.935 111 K CB 0.088 32.589 32.500 0.002 0.000 0.715 111 K HN 0.070 nan 8.250 nan 0.000 0.439 112 K N 0.217 120.618 120.400 0.001 0.000 2.026 112 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 112 K C 2.023 178.623 176.600 0.001 0.000 1.048 112 K CA 1.384 57.671 56.287 0.001 0.000 0.929 112 K CB -0.071 32.429 32.500 0.001 0.000 0.713 112 K HN -0.016 nan 8.250 nan 0.000 0.439 113 V N 1.437 121.351 119.914 0.000 0.000 2.282 113 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 113 V C 2.145 178.239 176.094 -0.000 0.000 1.057 113 V CA 1.947 64.247 62.300 -0.000 0.000 1.032 113 V CB -0.411 31.411 31.823 -0.001 0.000 0.645 113 V HN 0.321 nan 8.190 nan 0.000 0.447 114 E N -0.011 120.190 120.200 0.001 0.000 2.058 114 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 114 E C 2.279 178.881 176.600 0.003 0.000 0.997 114 E CA 1.665 58.066 56.400 0.002 0.000 0.801 114 E CB -0.289 29.413 29.700 0.003 0.000 0.746 114 E HN 0.648 nan 8.360 nan 0.000 0.450 115 E N -0.237 119.965 120.200 0.003 0.000 2.097 115 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 115 E C 2.018 178.620 176.600 0.003 0.000 1.000 115 E CA 1.253 57.655 56.400 0.004 0.000 0.804 115 E CB -0.100 29.602 29.700 0.003 0.000 0.740 115 E HN 0.261 nan 8.360 nan 0.000 0.454 116 L N 0.670 121.894 121.223 0.001 0.000 2.072 116 L HA -0.138 4.202 4.340 -0.000 0.000 0.205 116 L C 2.551 179.419 176.870 -0.004 0.000 1.079 116 L CA 0.843 55.683 54.840 -0.001 0.000 0.752 116 L CB -0.416 41.642 42.059 -0.002 0.000 0.906 116 L HN 0.061 nan 8.230 nan 0.000 0.436 117 E N 0.493 120.690 120.200 -0.004 0.000 2.118 117 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 117 E C 2.174 178.770 176.600 -0.006 0.000 0.992 117 E CA 1.433 57.829 56.400 -0.007 0.000 0.804 117 E CB -0.281 29.416 29.700 -0.005 0.000 0.741 117 E HN 0.566 nan 8.360 nan 0.000 0.458 118 G N 0.918 109.719 108.800 0.002 0.000 2.403 118 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 118 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 118 G C 1.507 176.413 174.900 0.011 0.000 1.154 118 G CA 0.539 45.646 45.100 0.011 0.000 0.784 118 G HN 0.246 nan 8.290 nan 0.000 0.538 119 E N -0.060 120.144 120.200 0.006 0.000 2.058 119 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 119 E C 2.458 179.055 176.600 -0.004 0.000 0.997 119 E CA 0.748 57.151 56.400 0.005 0.000 0.801 119 E CB -0.163 29.538 29.700 0.002 0.000 0.746 119 E HN 0.479 nan 8.360 nan 0.000 0.450 120 I N 0.742 121.304 120.570 -0.015 0.000 2.118 120 I HA -0.358 3.812 4.170 -0.000 0.000 0.241 120 I C 2.772 178.853 176.117 -0.060 0.000 1.070 120 I CA 1.909 63.190 61.300 -0.031 0.000 1.327 120 I CB -0.574 37.408 38.000 -0.031 0.000 1.034 120 I HN 0.348 nan 8.210 nan 0.000 0.405 121 T N -2.773 111.738 114.554 -0.071 0.000 2.746 121 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 121 T C 1.855 176.445 174.700 -0.183 0.000 1.039 121 T CA 1.919 63.921 62.100 -0.163 0.000 1.142 121 T CB -0.946 67.855 68.868 -0.112 0.000 0.866 121 T HN 0.242 nan 8.240 nan 0.000 0.444 122 T N 2.272 116.829 114.554 0.005 0.000 2.635 122 T HA -0.037 4.313 4.350 -0.000 0.000 0.267 122 T C 1.739 176.469 174.700 0.050 0.000 1.040 122 T CA 1.458 63.622 62.100 0.106 0.000 1.156 122 T CB -0.555 68.358 68.868 0.075 0.000 0.863 122 T HN 0.157 nan 8.240 nan 0.000 0.430 123 L N 1.645 122.868 121.223 -0.000 0.000 2.201 123 L HA 0.013 4.353 4.340 -0.000 0.000 0.212 123 L C 2.226 179.079 176.870 -0.027 0.000 1.105 123 L CA 1.264 56.101 54.840 -0.005 0.000 0.775 123 L CB -0.960 41.093 42.059 -0.010 0.000 0.913 123 L HN 0.202 nan 8.230 nan 0.000 0.440 124 N N -0.864 117.782 118.700 -0.091 0.000 2.084 124 N HA -0.170 4.569 4.740 -0.000 0.000 0.190 124 N C 1.862 177.322 175.510 -0.083 0.000 1.030 124 N CA 1.347 54.322 53.050 -0.125 0.000 0.849 124 N CB -0.272 38.084 38.487 -0.218 0.000 1.012 124 N HN 0.515 nan 8.380 nan 0.000 0.423 125 H N 0.687 119.757 119.070 0.000 0.000 2.321 125 H HA 0.025 4.582 4.556 0.000 0.000 0.300 125 H C 1.937 177.265 175.328 0.000 0.000 1.087 125 H CA 1.308 57.356 56.048 0.000 0.000 1.319 125 H CB 0.216 29.978 29.762 0.000 0.000 1.379 125 H HN 0.162 nan 8.280 nan 0.000 0.501 126 K N 0.180 120.656 120.400 0.127 0.000 2.097 126 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 126 K C 2.018 178.643 176.600 0.042 0.000 1.049 126 K CA 1.005 57.332 56.287 0.066 0.000 0.933 126 K CB -0.121 32.407 32.500 0.047 0.000 0.717 126 K HN 0.101 nan 8.250 nan 0.000 0.442 127 L N 1.694 122.935 121.223 0.030 0.000 2.093 127 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 127 L C 2.143 179.024 176.870 0.019 0.000 1.085 127 L CA 1.586 56.435 54.840 0.015 0.000 0.755 127 L CB -0.234 41.826 42.059 0.001 0.000 0.904 127 L HN 0.152 nan 8.230 nan 0.000 0.435 128 Q N -0.629 119.188 119.800 0.029 0.000 2.020 128 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 128 Q C 1.835 177.852 176.000 0.030 0.000 0.982 128 Q CA 1.863 57.685 55.803 0.031 0.000 0.838 128 Q CB -0.195 28.572 28.738 0.048 0.000 0.899 128 Q HN 0.505 nan 8.270 nan 0.000 0.423 129 D N 0.440 120.862 120.400 0.038 0.000 2.116 129 D HA -0.184 4.456 4.640 -0.000 0.000 0.193 129 D C 1.721 178.032 176.300 0.018 0.000 0.998 129 D CA 1.521 55.537 54.000 0.027 0.000 0.836 129 D CB -0.310 40.507 40.800 0.028 0.000 0.951 129 D HN 0.298 nan 8.370 nan 0.000 0.449 130 A N 0.255 123.086 122.820 0.018 0.000 1.898 130 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 130 A C 2.410 180.000 177.584 0.010 0.000 1.181 130 A CA 1.851 53.895 52.037 0.013 0.000 0.620 130 A CB -0.698 18.309 19.000 0.012 0.000 0.819 130 A HN 0.184 nan 8.150 nan 0.000 0.442 131 S N -0.609 115.097 115.700 0.011 0.000 2.368 131 S HA -0.045 4.425 4.470 -0.000 0.000 0.225 131 S C 2.231 176.836 174.600 0.008 0.000 1.030 131 S CA 1.356 59.562 58.200 0.008 0.000 0.999 131 S CB -0.407 62.797 63.200 0.008 0.000 0.844 131 S HN 0.781 nan 8.310 nan 0.000 0.459 132 A N 0.659 123.485 122.820 0.010 0.000 1.972 132 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 132 A C 1.956 179.544 177.584 0.007 0.000 1.169 132 A CA 1.962 54.005 52.037 0.009 0.000 0.635 132 A CB -0.647 18.360 19.000 0.011 0.000 0.810 132 A HN 0.528 nan 8.150 nan 0.000 0.446 133 E N -0.221 119.983 120.200 0.008 0.000 2.072 133 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 133 E C 1.887 178.490 176.600 0.005 0.000 0.985 133 E CA 1.293 57.696 56.400 0.006 0.000 0.801 133 E CB -0.371 29.333 29.700 0.006 0.000 0.750 133 E HN 0.233 nan 8.360 nan 0.000 0.452 134 V N 1.440 121.357 119.914 0.005 0.000 2.252 134 V HA -0.273 3.847 4.120 -0.000 0.000 0.249 134 V C 2.255 178.351 176.094 0.004 0.000 1.056 134 V CA 2.196 64.498 62.300 0.004 0.000 1.022 134 V CB -0.542 31.283 31.823 0.004 0.000 0.641 134 V HN 0.309 nan 8.190 nan 0.000 0.445 135 E N -0.170 120.032 120.200 0.004 0.000 2.085 135 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 135 E C 2.315 178.917 176.600 0.003 0.000 0.994 135 E CA 1.414 57.816 56.400 0.003 0.000 0.801 135 E CB -0.394 29.308 29.700 0.004 0.000 0.743 135 E HN 0.530 nan 8.360 nan 0.000 0.453 136 R N 0.318 120.820 120.500 0.004 0.000 2.081 136 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 136 R C 2.155 178.457 176.300 0.003 0.000 1.131 136 R CA 0.918 57.020 56.100 0.003 0.000 0.960 136 R CB -0.088 30.214 30.300 0.003 0.000 0.856 136 R HN 0.056 nan 8.270 nan 0.000 0.436 137 L N 0.518 121.743 121.223 0.003 0.000 2.291 137 L HA 0.012 4.352 4.340 -0.000 0.000 0.214 137 L C 2.294 179.166 176.870 0.002 0.000 1.120 137 L CA 1.393 56.235 54.840 0.002 0.000 0.799 137 L CB -0.442 41.619 42.059 0.002 0.000 0.925 137 L HN 0.111 nan 8.230 nan 0.000 0.446 138 R N -1.073 119.428 120.500 0.002 0.000 2.075 138 R HA -0.006 4.334 4.340 -0.000 0.000 0.226 138 R C 2.349 178.650 176.300 0.002 0.000 1.114 138 R CA 0.798 56.899 56.100 0.002 0.000 0.972 138 R CB -0.014 30.288 30.300 0.002 0.000 0.869 138 R HN 0.269 nan 8.270 nan 0.000 0.437 139 R N 0.122 120.623 120.500 0.002 0.000 2.075 139 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 139 R C 2.159 178.460 176.300 0.001 0.000 1.126 139 R CA 1.438 57.539 56.100 0.002 0.000 0.963 139 R CB -0.194 30.107 30.300 0.002 0.000 0.858 139 R HN 0.304 nan 8.270 nan 0.000 0.435 140 E N 0.713 120.913 120.200 0.002 0.000 2.153 140 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 140 E C 1.811 178.412 176.600 0.001 0.000 0.988 140 E CA 0.927 57.328 56.400 0.001 0.000 0.811 140 E CB 0.052 29.753 29.700 0.001 0.000 0.746 140 E HN 0.209 nan 8.360 nan 0.000 0.466 141 N N 0.258 118.959 118.700 0.001 0.000 2.333 141 N HA -0.132 4.608 4.740 -0.000 0.000 0.178 141 N C 1.738 177.249 175.510 0.001 0.000 1.018 141 N CA 0.669 53.719 53.050 0.001 0.000 0.882 141 N CB 0.088 38.576 38.487 0.001 0.000 0.984 141 N HN 0.296 nan 8.380 nan 0.000 0.434 142 Q N 0.321 120.122 119.800 0.001 0.000 2.172 142 Q HA -0.024 4.316 4.340 -0.000 0.000 0.200 142 Q C 1.832 177.833 176.000 0.001 0.000 0.964 142 Q CA 0.794 56.597 55.803 0.001 0.000 0.855 142 Q CB 0.351 29.089 28.738 0.001 0.000 0.918 142 Q HN 0.105 nan 8.270 nan 0.000 0.444 143 V N 0.878 120.792 119.914 0.001 0.000 2.358 143 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 143 V C 2.213 178.308 176.094 0.001 0.000 1.047 143 V CA 1.362 63.663 62.300 0.001 0.000 1.035 143 V CB -0.385 31.439 31.823 0.001 0.000 0.658 143 V HN 0.410 nan 8.190 nan 0.000 0.452 144 L N -0.121 121.102 121.223 0.001 0.000 2.201 144 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 144 L C 2.622 179.493 176.870 0.001 0.000 1.105 144 L CA 1.571 56.411 54.840 0.001 0.000 0.775 144 L CB -0.560 41.500 42.059 0.001 0.000 0.913 144 L HN 0.407 nan 8.230 nan 0.000 0.440 145 S N -0.430 115.270 115.700 0.001 0.000 2.423 145 S HA -0.102 4.368 4.470 -0.000 0.000 0.231 145 S C 1.866 176.466 174.600 0.001 0.000 1.014 145 S CA 0.810 59.011 58.200 0.001 0.000 0.965 145 S CB 0.028 63.229 63.200 0.001 0.000 0.785 145 S HN 0.200 nan 8.310 nan 0.000 0.495 146 V N 1.734 121.648 119.914 0.001 0.000 2.591 146 V HA -0.006 4.114 4.120 -0.000 0.000 0.249 146 V C 2.602 178.696 176.094 0.001 0.000 1.053 146 V CA 1.490 63.790 62.300 0.001 0.000 1.068 146 V CB -0.588 31.235 31.823 0.001 0.000 0.689 146 V HN 0.422 nan 8.190 nan 0.000 0.462 147 R N -0.369 120.131 120.500 0.001 0.000 2.062 147 R HA -0.106 4.234 4.340 -0.000 0.000 0.231 147 R C 2.225 178.525 176.300 0.000 0.000 1.136 147 R CA 1.719 57.819 56.100 0.000 0.000 0.948 147 R CB -0.456 29.844 30.300 0.000 0.000 0.845 147 R HN 0.347 nan 8.270 nan 0.000 0.430 148 I N 0.223 120.793 120.570 0.000 0.000 2.163 148 I HA -0.135 4.035 4.170 -0.000 0.000 0.240 148 I C 0.805 176.922 176.117 0.000 0.000 1.081 148 I CA 1.255 62.555 61.300 0.000 0.000 1.353 148 I CB 0.047 38.048 38.000 0.000 0.000 1.054 148 I HN 0.197 nan 8.210 nan 0.000 0.407 149 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