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 3gta_1_A DATA FIRST_RESID 78 DATA SEQUENCE GPAFPGMGSE ELRLASFYDW PLTAEVPPEL LAAAGFFHTG HQDKVRCFFC DATA SEQUENCE YGGLQSWKRG DDPWTEHAKW FPGCQFLLRS KGQEYINNIH 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 78 G HA2 0.000 nan 3.960 nan 0.000 0.244 78 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 78 G C 0.000 174.548 174.900 -0.586 0.000 0.946 78 G CA 0.000 45.036 45.100 -0.106 0.000 0.502 79 P HA 0.432 nan 4.420 nan 0.000 0.275 79 P C 0.925 177.962 177.300 -0.438 0.000 1.228 79 P CA 0.361 62.849 63.100 -1.021 0.000 0.786 79 P CB 1.465 32.968 31.700 -0.327 0.000 0.927 80 A N 2.721 125.322 122.820 -0.366 0.000 1.933 80 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 80 A C 0.802 178.375 177.584 -0.019 0.000 1.175 80 A CA 1.299 53.229 52.037 -0.178 0.000 0.628 80 A CB -0.769 18.160 19.000 -0.119 0.000 0.814 80 A HN 0.523 nan 8.150 nan 0.000 0.444 81 F N -0.276 119.670 119.950 -0.008 0.000 2.660 81 F HA 0.474 5.001 4.527 -0.000 0.000 0.352 81 F C -2.605 173.284 175.800 0.148 0.000 1.257 81 F CA -3.414 54.643 58.000 0.095 0.000 1.200 81 F CB 1.269 40.448 39.000 0.298 0.000 1.473 81 F HN -0.031 nan 8.300 nan 0.000 0.561 82 P HA -0.073 nan 4.420 nan 0.000 0.219 82 P C 1.787 179.103 177.300 0.027 0.000 1.146 82 P CA 1.573 64.780 63.100 0.178 0.000 0.808 82 P CB 0.176 31.943 31.700 0.111 0.000 0.779 83 G N -1.129 107.705 108.800 0.057 0.000 2.470 83 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.220 83 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.220 83 G C 1.167 175.766 174.900 -0.502 0.000 1.121 83 G CA 0.561 45.580 45.100 -0.135 0.000 0.766 83 G HN 0.186 nan 8.290 nan 0.000 0.553 84 M N 1.302 120.404 119.600 -0.830 0.000 2.560 84 M HA 0.238 4.718 4.480 -0.000 0.000 0.297 84 M C 2.133 177.929 176.300 -0.841 0.000 1.201 84 M CA -0.234 54.577 55.300 -0.815 0.000 0.973 84 M CB 0.541 32.477 32.600 -1.106 0.000 1.401 84 M HN 0.186 nan 8.290 nan 0.000 0.497 85 G N 0.131 108.440 108.800 -0.817 0.000 2.534 85 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.217 85 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.217 85 G C 0.784 175.229 174.900 -0.758 0.000 1.128 85 G CA 0.250 44.627 45.100 -1.206 0.000 0.784 85 G HN 0.472 nan 8.290 nan 0.000 0.542 86 S N 0.030 115.449 115.700 -0.468 0.000 2.474 86 S HA 0.161 4.631 4.470 -0.000 0.000 0.276 86 S C 1.228 175.680 174.600 -0.247 0.000 1.227 86 S CA -0.208 57.827 58.200 -0.275 0.000 1.050 86 S CB 1.346 64.435 63.200 -0.186 0.000 0.939 86 S HN 0.463 nan 8.310 nan 0.000 0.490 87 E N 3.244 123.351 120.200 -0.156 0.000 2.110 87 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 87 E C 1.668 178.238 176.600 -0.051 0.000 0.988 87 E CA 1.555 57.906 56.400 -0.082 0.000 0.804 87 E CB -0.100 29.595 29.700 -0.008 0.000 0.745 87 E HN 0.932 nan 8.360 nan 0.000 0.458 88 E N 0.298 120.467 120.200 -0.051 0.000 2.051 88 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 88 E C 2.232 178.812 176.600 -0.032 0.000 0.991 88 E CA 1.137 57.520 56.400 -0.030 0.000 0.799 88 E CB -0.075 29.606 29.700 -0.031 0.000 0.748 88 E HN 0.318 nan 8.360 nan 0.000 0.449 89 L N 0.252 121.430 121.223 -0.077 0.000 2.046 89 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 89 L C 2.811 179.641 176.870 -0.067 0.000 1.077 89 L CA 1.278 56.062 54.840 -0.092 0.000 0.747 89 L CB -0.509 41.451 42.059 -0.165 0.000 0.896 89 L HN 0.144 nan 8.230 nan 0.000 0.432 90 R N -0.255 120.207 120.500 -0.063 0.000 2.081 90 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 90 R C 2.220 178.640 176.300 0.200 0.000 1.131 90 R CA 1.220 57.352 56.100 0.053 0.000 0.960 90 R CB -0.531 29.814 30.300 0.075 0.000 0.856 90 R HN 0.189 nan 8.270 nan 0.000 0.436 91 L N 0.909 122.223 121.223 0.152 0.000 2.046 91 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 91 L C 2.252 179.257 176.870 0.224 0.000 1.077 91 L CA 1.852 56.810 54.840 0.198 0.000 0.747 91 L CB -0.704 41.393 42.059 0.063 0.000 0.896 91 L HN 0.123 nan 8.230 nan 0.000 0.432 92 A N -1.005 121.894 122.820 0.132 0.000 2.024 92 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 92 A C 2.457 180.165 177.584 0.206 0.000 1.164 92 A CA 1.824 53.944 52.037 0.139 0.000 0.643 92 A CB -1.053 17.986 19.000 0.066 0.000 0.806 92 A HN 0.671 nan 8.150 nan 0.000 0.451 93 S N -1.241 114.527 115.700 0.113 0.000 2.474 93 S HA -0.042 4.428 4.470 -0.000 0.000 0.235 93 S C 1.080 175.623 174.600 -0.096 0.000 0.997 93 S CA 0.796 58.999 58.200 0.005 0.000 0.949 93 S CB -0.688 62.432 63.200 -0.133 0.000 0.766 93 S HN 0.373 nan 8.310 nan 0.000 0.517 94 F N 2.210 122.212 119.950 0.087 0.000 2.693 94 F HA 0.250 4.777 4.527 -0.000 0.000 0.303 94 F C 1.572 177.419 175.800 0.078 0.000 1.143 94 F CA -1.026 56.985 58.000 0.019 0.000 1.389 94 F CB -0.851 38.029 39.000 -0.200 0.000 1.060 94 F HN 0.369 nan 8.300 nan 0.000 0.535 95 Y N -1.100 119.336 120.300 0.226 0.000 2.256 95 Y HA -0.172 4.378 4.550 -0.000 0.000 0.288 95 Y C 1.252 177.266 175.900 0.190 0.000 1.155 95 Y CA 1.370 59.572 58.100 0.171 0.000 1.203 95 Y CB -0.608 37.915 38.460 0.105 0.000 0.980 95 Y HN 0.013 nan 8.280 nan 0.000 0.530 96 D N -0.216 120.023 120.400 -0.268 0.000 2.593 96 D HA -0.005 4.635 4.640 -0.000 0.000 0.241 96 D C -0.581 175.778 176.300 0.098 0.000 1.257 96 D CA -0.545 53.411 54.000 -0.074 0.000 0.828 96 D CB -0.484 40.175 40.800 -0.235 0.000 1.049 96 D HN 0.476 nan 8.370 nan 0.000 0.490 97 W N 2.231 123.485 121.300 -0.076 0.000 2.322 97 W HA 0.092 4.752 4.660 -0.000 0.000 0.328 97 W C -1.628 174.833 176.519 -0.097 0.000 1.395 97 W CA -1.199 56.036 57.345 -0.183 0.000 1.267 97 W CB 1.047 30.453 29.460 -0.089 0.000 1.259 97 W HN 0.113 nan 8.180 nan 0.000 0.560 98 P HA 0.005 nan 4.420 nan 0.000 0.249 98 P C 0.340 177.301 177.300 -0.565 0.000 1.229 98 P CA 0.834 63.639 63.100 -0.492 0.000 0.788 98 P CB 0.371 31.818 31.700 -0.422 0.000 1.072 99 L N -0.540 120.103 121.223 -0.967 0.000 3.059 99 L HA 0.242 4.582 4.340 -0.000 0.000 0.298 99 L C 1.362 178.207 176.870 -0.042 0.000 1.304 99 L CA -0.107 54.436 54.840 -0.495 0.000 0.855 99 L CB 0.178 41.925 42.059 -0.520 0.000 1.266 99 L HN -0.258 nan 8.230 nan 0.000 0.572 100 T N 0.392 114.985 114.554 0.064 0.000 2.684 100 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 100 T C 2.030 176.784 174.700 0.090 0.000 1.036 100 T CA 2.002 64.219 62.100 0.194 0.000 1.148 100 T CB 0.160 69.107 68.868 0.130 0.000 0.863 100 T HN 0.551 nan 8.240 nan 0.000 0.436 101 A N 1.111 123.956 122.820 0.043 0.000 1.930 101 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 101 A C 2.182 179.787 177.584 0.034 0.000 1.175 101 A CA 1.508 53.562 52.037 0.028 0.000 0.627 101 A CB -0.372 18.637 19.000 0.015 0.000 0.815 101 A HN 0.451 nan 8.150 nan 0.000 0.443 102 E N -1.073 119.151 120.200 0.041 0.000 2.076 102 E HA 0.102 4.452 4.350 -0.000 0.000 0.190 102 E C -0.219 176.430 176.600 0.080 0.000 0.979 102 E CA 0.978 57.410 56.400 0.054 0.000 0.807 102 E CB 0.181 29.906 29.700 0.042 0.000 0.761 102 E HN 0.241 nan 8.360 nan 0.000 0.454 103 V N 2.162 122.139 119.914 0.105 0.000 2.498 103 V HA 0.256 4.376 4.120 -0.000 0.000 0.283 103 V C -2.661 173.398 176.094 -0.057 0.000 1.015 103 V CA -1.975 60.345 62.300 0.033 0.000 0.867 103 V CB 1.584 33.407 31.823 -0.001 0.000 1.025 103 V HN -0.045 nan 8.190 nan 0.000 0.441 104 P HA 0.181 nan 4.420 nan 0.000 0.267 104 P C -2.082 174.913 177.300 -0.509 0.000 1.209 104 P CA -1.123 61.849 63.100 -0.214 0.000 0.763 104 P CB 0.501 32.115 31.700 -0.143 0.000 0.816 105 P HA -0.221 nan 4.420 nan 0.000 0.216 105 P C 1.205 178.063 177.300 -0.736 0.000 1.150 105 P CA 1.540 63.970 63.100 -1.116 0.000 0.843 105 P CB 0.036 31.298 31.700 -0.729 0.000 0.787 106 E N -0.722 119.245 120.200 -0.388 0.000 2.085 106 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 106 E C 1.993 178.455 176.600 -0.231 0.000 0.994 106 E CA 1.092 57.352 56.400 -0.233 0.000 0.801 106 E CB -0.986 28.636 29.700 -0.130 0.000 0.743 106 E HN 0.236 nan 8.360 nan 0.000 0.453 107 L N -0.223 120.845 121.223 -0.259 0.000 2.072 107 L HA -0.102 4.238 4.340 -0.000 0.000 0.205 107 L C 2.292 178.986 176.870 -0.292 0.000 1.079 107 L CA 0.630 55.346 54.840 -0.206 0.000 0.752 107 L CB -0.379 41.596 42.059 -0.139 0.000 0.906 107 L HN 0.160 nan 8.230 nan 0.000 0.436 108 L N -0.033 120.903 121.223 -0.478 0.000 2.012 108 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 108 L C 2.896 179.651 176.870 -0.191 0.000 1.073 108 L CA 1.474 56.041 54.840 -0.454 0.000 0.748 108 L CB -0.712 40.706 42.059 -1.069 0.000 0.891 108 L HN 0.229 nan 8.230 nan 0.000 0.431 109 A N -0.248 122.405 122.820 -0.278 0.000 1.902 109 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 109 A C 2.509 180.068 177.584 -0.043 0.000 1.181 109 A CA 1.674 53.692 52.037 -0.033 0.000 0.623 109 A CB -0.814 18.177 19.000 -0.016 0.000 0.818 109 A HN 0.409 nan 8.150 nan 0.000 0.443 110 A N -0.274 122.493 122.820 -0.088 0.000 1.978 110 A HA 0.177 4.497 4.320 -0.000 0.000 0.220 110 A C 2.213 179.720 177.584 -0.128 0.000 1.170 110 A CA 1.839 53.869 52.037 -0.011 0.000 0.636 110 A CB -0.746 18.267 19.000 0.022 0.000 0.810 110 A HN 1.136 nan 8.150 nan 0.000 0.448 111 A N -1.976 120.528 122.820 -0.527 0.000 2.259 111 A HA 0.430 4.750 4.320 -0.000 0.000 0.208 111 A C 1.665 178.923 177.584 -0.544 0.000 1.201 111 A CA 1.122 52.401 52.037 -1.263 0.000 0.824 111 A CB -0.923 17.460 19.000 -1.029 0.000 0.838 111 A HN 1.853 nan 8.150 nan 0.000 0.485 112 G N -2.041 106.668 108.800 -0.152 0.000 2.176 112 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.232 112 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.232 112 G C -0.092 174.713 174.900 -0.158 0.000 0.986 112 G CA 0.006 45.026 45.100 -0.133 0.000 0.643 112 G HN 0.312 nan 8.290 nan 0.000 0.522 113 F N 1.140 121.129 119.950 0.065 0.000 2.385 113 F HA 0.727 5.254 4.527 -0.000 0.000 0.336 113 F C 0.657 176.548 175.800 0.151 0.000 1.100 113 F CA -1.317 56.690 58.000 0.012 0.000 1.116 113 F CB 0.833 39.814 39.000 -0.032 0.000 1.166 113 F HN 0.192 nan 8.300 nan 0.000 0.511 114 F N -0.762 119.307 119.950 0.197 0.000 2.556 114 F HA 0.488 5.015 4.527 -0.000 0.000 0.327 114 F C -0.424 175.184 175.800 -0.319 0.000 1.059 114 F CA -1.285 56.641 58.000 -0.124 0.000 0.953 114 F CB 0.768 39.681 39.000 -0.145 0.000 1.227 114 F HN 0.513 nan 8.300 nan 0.000 0.478 115 H N 1.275 119.833 119.070 -0.854 0.000 2.690 115 H HA 0.125 4.681 4.556 -0.000 0.000 0.314 115 H C 0.942 176.195 175.328 -0.124 0.000 1.069 115 H CA 0.281 55.960 56.048 -0.614 0.000 1.436 115 H CB 1.682 30.928 29.762 -0.860 0.000 1.462 115 H HN 0.996 nan 8.280 nan 0.000 0.511 116 T N 1.078 115.543 114.554 -0.148 0.000 2.995 116 T HA 0.038 4.388 4.350 -0.000 0.000 0.269 116 T C 1.546 175.954 174.700 -0.486 0.000 1.091 116 T CA 0.812 62.812 62.100 -0.167 0.000 1.128 116 T CB 0.072 68.882 68.868 -0.098 0.000 0.891 116 T HN 0.882 nan 8.240 nan 0.000 0.492 117 G N 0.454 108.660 108.800 -0.991 0.000 2.194 117 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.236 117 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.236 117 G C -0.059 174.568 174.900 -0.455 0.000 0.987 117 G CA 0.027 44.609 45.100 -0.864 0.000 0.635 117 G HN 0.775 nan 8.290 nan 0.000 0.520 118 H N 0.754 119.683 119.070 -0.235 0.000 2.504 118 H HA 0.528 5.084 4.556 -0.000 0.000 0.322 118 H C 0.946 176.302 175.328 0.047 0.000 1.055 118 H CA -0.673 55.340 56.048 -0.059 0.000 1.231 118 H CB 1.119 30.860 29.762 -0.035 0.000 1.417 118 H HN 0.338 nan 8.280 nan 0.000 0.472 119 Q N 1.052 120.958 119.800 0.177 0.000 1.795 119 Q HA -0.300 4.040 4.340 -0.000 0.000 0.404 119 Q C 0.469 176.567 176.000 0.163 0.000 0.847 119 Q CA 1.952 57.822 55.803 0.110 0.000 0.799 119 Q CB -0.622 28.157 28.738 0.069 0.000 3.822 119 Q HN 0.928 nan 8.270 nan 0.000 0.742 120 D N 0.132 120.596 120.400 0.105 0.000 2.525 120 D HA 0.178 4.818 4.640 -0.000 0.000 0.229 120 D C -0.803 175.782 176.300 0.476 0.000 1.202 120 D CA -0.109 53.949 54.000 0.097 0.000 0.828 120 D CB -0.053 40.688 40.800 -0.099 0.000 1.008 120 D HN 0.261 nan 8.370 nan 0.000 0.493 121 K N 0.548 121.188 120.400 0.400 0.000 2.339 121 K HA 0.372 4.691 4.320 -0.000 0.000 0.286 121 K C 0.186 176.982 176.600 0.326 0.000 1.050 121 K CA -0.527 55.944 56.287 0.306 0.000 0.956 121 K CB 1.874 34.473 32.500 0.165 0.000 0.990 121 K HN 0.133 nan 8.250 nan 0.000 0.475 122 V N 0.236 120.286 119.914 0.226 0.000 3.074 122 V HA 0.681 4.801 4.120 -0.000 0.000 0.314 122 V C -0.752 175.250 176.094 -0.154 0.000 1.117 122 V CA -1.132 61.175 62.300 0.013 0.000 1.014 122 V CB 2.053 33.886 31.823 0.015 0.000 1.057 122 V HN 0.828 nan 8.190 nan 0.000 0.438 123 R N 0.875 121.104 120.500 -0.452 0.000 2.651 123 R HA 0.623 4.963 4.340 -0.000 0.000 0.278 123 R C -1.258 174.823 176.300 -0.365 0.000 1.010 123 R CA -0.416 55.391 56.100 -0.490 0.000 0.896 123 R CB 1.869 31.674 30.300 -0.825 0.000 1.211 123 R HN 1.144 nan 8.270 nan 0.000 0.456 124 C N 5.565 124.794 119.300 -0.118 0.000 2.514 124 C HA 0.246 4.706 4.460 -0.000 0.000 0.392 124 C C 1.918 176.959 174.990 0.084 0.000 1.294 124 C CA -0.595 58.324 59.018 -0.166 0.000 1.957 124 C CB -0.898 26.654 27.740 -0.315 0.000 2.541 124 C HN 0.894 nan 8.230 nan 0.000 0.569 125 F N 4.287 124.319 119.950 0.137 0.000 2.293 125 F HA 0.056 4.583 4.527 -0.000 0.000 0.300 125 F C 1.335 177.275 175.800 0.234 0.000 1.086 125 F CA 1.063 59.224 58.000 0.269 0.000 1.375 125 F CB -0.826 38.178 39.000 0.006 0.000 1.045 125 F HN 0.579 nan 8.300 nan 0.000 0.516 126 F N 1.397 120.753 119.950 -0.990 0.000 2.164 126 F HA -0.001 4.526 4.527 -0.000 0.000 0.287 126 F C 2.575 178.259 175.800 -0.194 0.000 1.086 126 F CA 1.292 58.839 58.000 -0.755 0.000 1.249 126 F CB -0.674 37.798 39.000 -0.880 0.000 1.059 126 F HN 0.211 nan 8.300 nan 0.000 0.490 127 C N -2.194 117.207 119.300 0.169 0.000 2.673 127 C HA 0.189 4.649 4.460 -0.000 0.000 0.264 127 C C 1.231 176.280 174.990 0.099 0.000 1.304 127 C CA -0.160 58.949 59.018 0.151 0.000 1.727 127 C CB -1.692 26.148 27.740 0.166 0.000 1.932 127 C HN 0.648 nan 8.230 nan 0.000 0.563 128 Y N 1.317 121.568 120.300 -0.083 0.000 4.668 128 Y HA -0.139 4.411 4.550 -0.000 0.000 0.234 128 Y C 0.971 176.760 175.900 -0.186 0.000 1.056 128 Y CA 0.527 58.596 58.100 -0.053 0.000 2.025 128 Y CB -1.488 36.972 38.460 -0.000 0.000 1.613 128 Y HN 0.627 nan 8.280 nan 0.000 0.653 129 G N 0.852 109.389 108.800 -0.440 0.000 2.378 129 G HA2 0.474 4.434 3.960 -0.000 0.000 0.255 129 G HA3 0.474 4.434 3.960 -0.000 0.000 0.255 129 G C 0.583 175.220 174.900 -0.439 0.000 1.270 129 G CA 0.181 44.696 45.100 -0.974 0.000 0.876 129 G HN 0.771 nan 8.290 nan 0.000 0.521 130 G N 0.399 109.131 108.800 -0.113 0.000 2.371 130 G HA2 0.605 4.565 3.960 -0.000 0.000 0.326 130 G HA3 0.605 4.565 3.960 -0.000 0.000 0.326 130 G C -0.715 174.240 174.900 0.093 0.000 1.127 130 G CA -0.648 44.441 45.100 -0.018 0.000 0.885 130 G HN 0.618 nan 8.290 nan 0.000 0.477 131 L N 0.909 122.136 121.223 0.007 0.000 2.422 131 L HA 0.581 4.921 4.340 -0.000 0.000 0.264 131 L C -0.059 176.761 176.870 -0.083 0.000 0.984 131 L CA -0.813 53.922 54.840 -0.177 0.000 0.819 131 L CB 2.492 44.346 42.059 -0.340 0.000 1.330 131 L HN 0.856 nan 8.230 nan 0.000 0.410 132 Q N -0.152 119.492 119.800 -0.261 0.000 2.882 132 Q HA 0.574 4.913 4.340 -0.000 0.000 0.315 132 Q C -0.519 175.324 176.000 -0.261 0.000 1.004 132 Q CA -0.902 54.852 55.803 -0.083 0.000 0.777 132 Q CB 1.800 30.530 28.738 -0.013 0.000 1.506 132 Q HN 0.411 nan 8.270 nan 0.000 0.489 133 S N -0.827 114.841 115.700 -0.053 0.000 3.631 133 S HA -0.163 4.307 4.470 -0.000 0.000 0.366 133 S C -1.019 173.529 174.600 -0.087 0.000 0.993 133 S CA 0.751 58.911 58.200 -0.066 0.000 1.167 133 S CB -1.665 61.466 63.200 -0.113 0.000 0.909 133 S HN 0.453 nan 8.310 nan 0.000 0.478 134 W N 2.072 123.367 121.300 -0.009 0.000 2.210 134 W HA 0.403 5.063 4.660 -0.000 0.000 0.330 134 W C 0.771 177.298 176.519 0.012 0.000 1.334 134 W CA -0.201 57.159 57.345 0.025 0.000 1.227 134 W CB 0.440 29.958 29.460 0.097 0.000 1.178 134 W HN -0.023 nan 8.180 nan 0.000 0.560 135 K N 3.176 123.715 120.400 0.231 0.000 2.118 135 K HA 0.321 4.641 4.320 -0.000 0.000 0.254 135 K C 0.076 176.779 176.600 0.172 0.000 0.961 135 K CA -1.245 55.130 56.287 0.147 0.000 0.876 135 K CB 1.089 33.641 32.500 0.087 0.000 1.077 135 K HN 0.569 nan 8.250 nan 0.000 0.440 136 R N -0.342 120.225 120.500 0.112 0.000 2.538 136 R HA 0.190 4.530 4.340 -0.000 0.000 0.282 136 R C 0.688 177.049 176.300 0.102 0.000 1.009 136 R CA 0.872 57.030 56.100 0.096 0.000 1.063 136 R CB -0.399 29.936 30.300 0.058 0.000 0.945 136 R HN 0.780 nan 8.270 nan 0.000 0.414 137 G N 1.464 110.329 108.800 0.108 0.000 2.179 137 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 137 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 137 G C -0.368 174.618 174.900 0.142 0.000 0.977 137 G CA 0.262 45.425 45.100 0.104 0.000 0.641 137 G HN 0.752 nan 8.290 nan 0.000 0.533 138 D N 0.976 121.498 120.400 0.204 0.000 2.525 138 D HA 0.379 5.019 4.640 -0.000 0.000 0.235 138 D C 0.235 176.708 176.300 0.290 0.000 1.137 138 D CA 0.544 54.712 54.000 0.280 0.000 0.868 138 D CB 0.855 41.938 40.800 0.471 0.000 1.180 138 D HN 0.357 nan 8.370 nan 0.000 0.465 139 D N 2.084 122.656 120.400 0.287 0.000 2.373 139 D HA 0.240 4.880 4.640 -0.000 0.000 0.227 139 D C -1.856 174.683 176.300 0.398 0.000 1.091 139 D CA -1.960 52.212 54.000 0.286 0.000 0.840 139 D CB 1.540 42.498 40.800 0.264 0.000 1.060 139 D HN -0.050 nan 8.370 nan 0.000 0.502 140 P HA -0.129 nan 4.420 nan 0.000 0.216 140 P C 0.948 178.601 177.300 0.588 0.000 1.153 140 P CA 1.206 64.570 63.100 0.441 0.000 0.858 140 P CB 0.059 31.833 31.700 0.123 0.000 0.789 141 W N -0.525 121.046 121.300 0.452 0.000 2.358 141 W HA -0.162 4.498 4.660 -0.000 0.000 0.303 141 W C 2.466 179.289 176.519 0.508 0.000 1.208 141 W CA 1.296 58.903 57.345 0.436 0.000 1.274 141 W CB -1.181 28.409 29.460 0.217 0.000 1.138 141 W HN -0.084 nan 8.180 nan 0.000 0.515 142 T N 0.108 115.059 114.554 0.661 0.000 2.708 142 T HA -0.198 4.152 4.350 -0.000 0.000 0.266 142 T C 1.461 176.360 174.700 0.331 0.000 1.037 142 T CA 1.508 63.853 62.100 0.409 0.000 1.146 142 T CB -0.306 68.713 68.868 0.252 0.000 0.865 142 T HN 0.061 nan 8.240 nan 0.000 0.435 143 E N 0.501 120.937 120.200 0.394 0.000 2.106 143 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 143 E C 1.951 178.873 176.600 0.538 0.000 0.984 143 E CA 1.043 57.661 56.400 0.363 0.000 0.806 143 E CB -0.476 29.381 29.700 0.262 0.000 0.750 143 E HN 0.688 nan 8.360 nan 0.000 0.458 144 H N 0.258 119.717 119.070 0.649 0.000 2.319 144 H HA -0.097 4.459 4.556 -0.000 0.000 0.299 144 H C 1.982 177.642 175.328 0.554 0.000 1.092 144 H CA 1.475 57.987 56.048 0.773 0.000 1.302 144 H CB 0.231 30.454 29.762 0.768 0.000 1.373 144 H HN 0.198 nan 8.280 nan 0.000 0.497 145 A N 0.585 123.767 122.820 0.603 0.000 1.929 145 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 145 A C 2.212 179.937 177.584 0.234 0.000 1.176 145 A CA 1.328 53.598 52.037 0.389 0.000 0.628 145 A CB -0.373 18.821 19.000 0.324 0.000 0.816 145 A HN 0.412 nan 8.150 nan 0.000 0.444 146 K N -1.368 119.035 120.400 0.004 0.000 2.026 146 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 146 K C 1.693 178.039 176.600 -0.424 0.000 1.048 146 K CA 1.932 57.969 56.287 -0.416 0.000 0.929 146 K CB -0.251 31.861 32.500 -0.647 0.000 0.713 146 K HN 0.683 nan 8.250 nan 0.000 0.439 147 W N -1.023 120.179 121.300 -0.163 0.000 2.683 147 W HA 0.157 4.817 4.660 -0.000 0.000 0.267 147 W C 0.128 176.292 176.519 -0.591 0.000 1.243 147 W CA -0.532 56.494 57.345 -0.532 0.000 1.380 147 W CB 0.500 29.348 29.460 -1.020 0.000 1.063 147 W HN -0.099 nan 8.180 nan 0.000 0.599 148 F N 0.708 120.946 119.950 0.481 0.000 2.564 148 F HA 0.331 4.858 4.527 -0.000 0.000 0.329 148 F C -1.799 174.196 175.800 0.326 0.000 1.458 148 F CA -2.826 55.414 58.000 0.400 0.000 1.117 148 F CB -0.068 39.213 39.000 0.468 0.000 1.383 148 F HN -0.265 nan 8.300 nan 0.000 0.571 149 P HA -0.050 nan 4.420 nan 0.000 0.230 149 P C 1.482 178.868 177.300 0.144 0.000 1.158 149 P CA 1.011 64.232 63.100 0.203 0.000 0.769 149 P CB 0.330 32.037 31.700 0.013 0.000 0.807 150 G N -0.712 108.197 108.800 0.182 0.000 2.985 150 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.209 150 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.209 150 G C 0.316 175.308 174.900 0.152 0.000 1.165 150 G CA -0.173 45.010 45.100 0.138 0.000 0.776 150 G HN 0.371 nan 8.290 nan 0.000 0.541 151 C N 1.409 120.828 119.300 0.199 0.000 2.648 151 C HA 0.224 4.684 4.460 -0.000 0.000 0.415 151 C C 1.914 176.891 174.990 -0.022 0.000 1.366 151 C CA -0.356 58.762 59.018 0.166 0.000 1.756 151 C CB 0.435 28.322 27.740 0.245 0.000 2.549 151 C HN 0.516 nan 8.230 nan 0.000 0.597 152 Q N 3.718 123.427 119.800 -0.152 0.000 2.245 152 Q HA -0.075 4.265 4.340 -0.000 0.000 0.201 152 Q C 1.626 177.298 176.000 -0.547 0.000 0.955 152 Q CA 1.237 56.840 55.803 -0.334 0.000 0.870 152 Q CB -0.345 28.244 28.738 -0.249 0.000 0.945 152 Q HN 0.985 nan 8.270 nan 0.000 0.461 153 F N 1.656 121.010 119.950 -0.994 0.000 2.102 153 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 153 F C 2.016 177.681 175.800 -0.225 0.000 1.105 153 F CA 1.005 58.657 58.000 -0.580 0.000 1.239 153 F CB -0.363 38.357 39.000 -0.467 0.000 0.991 153 F HN 0.100 nan 8.300 nan 0.000 0.474 154 L N 0.243 121.315 121.223 -0.252 0.000 2.013 154 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 154 L C 2.244 178.900 176.870 -0.357 0.000 1.073 154 L CA 1.950 56.621 54.840 -0.281 0.000 0.753 154 L CB -1.264 40.676 42.059 -0.198 0.000 0.890 154 L HN 0.349 nan 8.230 nan 0.000 0.432 155 L N -0.175 120.898 121.223 -0.249 0.000 2.017 155 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 155 L C 2.753 179.467 176.870 -0.260 0.000 1.073 155 L CA 2.066 56.784 54.840 -0.204 0.000 0.745 155 L CB -0.837 41.143 42.059 -0.131 0.000 0.894 155 L HN 0.378 nan 8.230 nan 0.000 0.432 156 R N -1.109 119.216 120.500 -0.292 0.000 2.081 156 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 156 R C 2.149 178.250 176.300 -0.332 0.000 1.131 156 R CA 1.701 57.645 56.100 -0.260 0.000 0.960 156 R CB -0.153 30.018 30.300 -0.216 0.000 0.856 156 R HN 0.484 nan 8.270 nan 0.000 0.436 157 S N 0.146 115.536 115.700 -0.515 0.000 2.377 157 S HA 0.012 4.482 4.470 -0.000 0.000 0.223 157 S C 1.492 175.712 174.600 -0.635 0.000 1.030 157 S CA 0.869 58.717 58.200 -0.587 0.000 0.970 157 S CB 0.151 62.870 63.200 -0.802 0.000 0.830 157 S HN 0.240 nan 8.310 nan 0.000 0.473 158 K N 0.275 120.239 120.400 -0.727 0.000 2.391 158 K HA 0.345 4.665 4.320 -0.000 0.000 0.197 158 K C 0.933 177.298 176.600 -0.391 0.000 1.087 158 K CA 0.563 56.394 56.287 -0.760 0.000 1.012 158 K CB 0.342 32.141 32.500 -1.168 0.000 0.925 158 K HN 0.392 nan 8.250 nan 0.000 0.547 159 G N 1.909 110.548 108.800 -0.268 0.000 2.712 159 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.686 159 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.686 159 G C 0.260 175.124 174.900 -0.060 0.000 1.321 159 G CA 0.024 45.039 45.100 -0.141 0.000 0.813 159 G HN 0.116 nan 8.290 nan 0.000 0.599 160 Q N -0.144 119.630 119.800 -0.042 0.000 2.167 160 Q HA 0.032 4.372 4.340 -0.000 0.000 0.202 160 Q C 2.417 178.420 176.000 0.005 0.000 0.970 160 Q CA 2.687 58.480 55.803 -0.017 0.000 0.855 160 Q CB -0.162 28.561 28.738 -0.025 0.000 0.911 160 Q HN 0.793 nan 8.270 nan 0.000 0.438 161 E N -1.097 119.106 120.200 0.005 0.000 2.077 161 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 161 E C 1.683 178.299 176.600 0.026 0.000 0.989 161 E CA 1.233 57.638 56.400 0.008 0.000 0.800 161 E CB -0.336 29.366 29.700 0.003 0.000 0.746 161 E HN 0.467 nan 8.360 nan 0.000 0.452 162 Y N 1.530 121.785 120.300 -0.076 0.000 2.128 162 Y HA -0.239 4.311 4.550 -0.000 0.000 0.284 162 Y C 2.021 177.899 175.900 -0.037 0.000 1.154 162 Y CA 1.611 59.665 58.100 -0.076 0.000 1.149 162 Y CB -0.155 38.221 38.460 -0.141 0.000 0.976 162 Y HN -0.065 nan 8.280 nan 0.000 0.505 163 I N 0.250 120.863 120.570 0.072 0.000 2.179 163 I HA -0.345 3.825 4.170 -0.000 0.000 0.242 163 I C 1.930 178.061 176.117 0.023 0.000 1.088 163 I CA 1.428 62.758 61.300 0.051 0.000 1.357 163 I CB -0.583 37.472 38.000 0.092 0.000 1.051 163 I HN 0.281 nan 8.210 nan 0.000 0.409 164 N N 1.218 119.917 118.700 -0.001 0.000 2.104 164 N HA -0.169 4.571 4.740 -0.000 0.000 0.190 164 N C 1.560 177.056 175.510 -0.023 0.000 1.024 164 N CA 1.272 54.321 53.050 -0.003 0.000 0.853 164 N CB -0.613 37.864 38.487 -0.016 0.000 1.008 164 N HN 0.346 nan 8.380 nan 0.000 0.424 165 N N 0.812 119.461 118.700 -0.084 0.000 2.244 165 N HA 0.006 4.746 4.740 -0.000 0.000 0.183 165 N C 1.775 177.190 175.510 -0.159 0.000 1.016 165 N CA 0.403 53.383 53.050 -0.116 0.000 0.866 165 N CB -0.161 38.243 38.487 -0.138 0.000 0.980 165 N HN 0.346 nan 8.380 nan 0.000 0.430 166 I N -0.250 120.184 120.570 -0.227 0.000 2.394 166 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 166 I C 0.470 176.407 176.117 -0.301 0.000 1.136 166 I CA 0.805 61.939 61.300 -0.277 0.000 1.425 166 I CB -0.138 37.663 38.000 -0.332 0.000 1.079 166 I HN 0.123 nan 8.210 nan 0.000 0.425 167 H N 0.000 118.983 119.070 -0.145 0.000 2.539 167 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 167 H CA 0.000 55.977 56.048 -0.119 0.000 1.023 167 H CB 0.000 29.704 29.762 -0.097 0.000 1.292 167 H HN 0.000 nan 8.280 nan 0.000 0.496