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 3gt9_1_B DATA FIRST_RESID 78 DATA SEQUENCE GPAFPGMGSE ELRLASFYDW PLTAEVPPEL LAAAGFFHTX XXDKVRCFFC DATA SEQUENCE YGGLQSWKRG DDPWTEHAKW FPGCQFLLRS KGQEYINNIH LT 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 0.000 174.604 174.900 -0.494 0.000 0.946 78 G CA 0.000 44.963 45.100 -0.228 0.000 0.502 79 P HA 0.373 nan 4.420 nan 0.000 0.264 79 P C 0.856 177.888 177.300 -0.447 0.000 1.193 79 P CA 0.556 63.107 63.100 -0.915 0.000 0.763 79 P CB 1.401 32.757 31.700 -0.574 0.000 0.810 80 A N 3.058 125.648 122.820 -0.384 0.000 1.898 80 A HA -0.045 4.275 4.320 0.000 0.000 0.216 80 A C 0.764 178.023 177.584 -0.541 0.000 1.181 80 A CA 1.034 52.840 52.037 -0.385 0.000 0.620 80 A CB -0.706 18.177 19.000 -0.195 0.000 0.819 80 A HN 0.543 nan 8.150 nan 0.000 0.442 81 F N -1.376 118.616 119.950 0.071 0.000 2.660 81 F HA 0.340 4.867 4.527 -0.000 0.000 0.352 81 F C -2.046 173.797 175.800 0.071 0.000 1.257 81 F CA -1.722 56.318 58.000 0.067 0.000 1.200 81 F CB 1.515 40.558 39.000 0.071 0.000 1.473 81 F HN 0.025 nan 8.300 nan 0.000 0.561 82 P HA -0.169 nan 4.420 nan 0.000 0.216 82 P C 1.930 179.272 177.300 0.070 0.000 1.153 82 P CA 1.577 64.752 63.100 0.126 0.000 0.858 82 P CB 0.236 31.961 31.700 0.042 0.000 0.789 83 G N -1.036 107.775 108.800 0.018 0.000 2.448 83 G HA2 -0.200 3.760 3.960 0.000 0.000 0.219 83 G HA3 -0.200 3.760 3.960 0.000 0.000 0.219 83 G C 1.229 176.037 174.900 -0.154 0.000 1.127 83 G CA 0.510 45.574 45.100 -0.060 0.000 0.766 83 G HN 0.170 nan 8.290 nan 0.000 0.552 84 M N 1.681 121.166 119.600 -0.192 0.000 2.568 84 M HA 0.164 4.644 4.480 0.000 0.000 0.226 84 M C 2.341 178.292 176.300 -0.582 0.000 1.148 84 M CA -0.036 55.045 55.300 -0.365 0.000 1.007 84 M CB -0.172 32.047 32.600 -0.636 0.000 1.651 84 M HN 0.227 nan 8.290 nan 0.000 0.488 85 G N -0.099 108.331 108.800 -0.617 0.000 2.471 85 G HA2 -0.111 3.849 3.960 0.000 0.000 0.219 85 G HA3 -0.111 3.849 3.960 0.000 0.000 0.219 85 G C 0.833 175.355 174.900 -0.629 0.000 1.125 85 G CA 0.227 44.685 45.100 -1.071 0.000 0.775 85 G HN 0.492 nan 8.290 nan 0.000 0.548 86 S N 0.223 115.703 115.700 -0.366 0.000 2.465 86 S HA 0.113 4.583 4.470 0.000 0.000 0.280 86 S C 1.267 175.742 174.600 -0.209 0.000 1.232 86 S CA -0.116 57.952 58.200 -0.221 0.000 1.066 86 S CB 1.044 64.156 63.200 -0.146 0.000 0.929 86 S HN 0.488 nan 8.310 nan 0.000 0.494 87 E N 3.130 123.242 120.200 -0.148 0.000 2.110 87 E HA -0.216 4.134 4.350 0.000 0.000 0.193 87 E C 1.595 178.169 176.600 -0.044 0.000 0.988 87 E CA 1.459 57.809 56.400 -0.084 0.000 0.804 87 E CB -0.065 29.620 29.700 -0.025 0.000 0.745 87 E HN 0.886 nan 8.360 nan 0.000 0.458 88 E N 0.325 120.499 120.200 -0.044 0.000 2.085 88 E HA -0.201 4.149 4.350 0.000 0.000 0.194 88 E C 1.953 178.541 176.600 -0.021 0.000 0.994 88 E CA 0.944 57.329 56.400 -0.024 0.000 0.801 88 E CB -0.243 29.441 29.700 -0.027 0.000 0.743 88 E HN 0.249 nan 8.360 nan 0.000 0.453 89 L N 0.591 121.780 121.223 -0.057 0.000 2.093 89 L HA -0.034 4.306 4.340 0.000 0.000 0.208 89 L C 2.175 179.020 176.870 -0.042 0.000 1.085 89 L CA 1.553 56.353 54.840 -0.067 0.000 0.755 89 L CB -0.269 41.717 42.059 -0.121 0.000 0.904 89 L HN 0.046 nan 8.230 nan 0.000 0.435 90 R N -1.130 119.348 120.500 -0.036 0.000 2.083 90 R HA -0.182 4.158 4.340 0.000 0.000 0.237 90 R C 2.138 178.584 176.300 0.244 0.000 1.137 90 R CA 1.609 57.761 56.100 0.087 0.000 0.951 90 R CB -0.825 29.538 30.300 0.105 0.000 0.851 90 R HN 0.269 nan 8.270 nan 0.000 0.434 91 L N 0.962 122.292 121.223 0.178 0.000 2.046 91 L HA -0.101 4.239 4.340 0.000 0.000 0.208 91 L C 2.304 179.324 176.870 0.250 0.000 1.077 91 L CA 1.838 56.805 54.840 0.212 0.000 0.747 91 L CB -0.694 41.396 42.059 0.053 0.000 0.896 91 L HN 0.143 nan 8.230 nan 0.000 0.432 92 A N -1.004 121.906 122.820 0.149 0.000 1.940 92 A HA -0.245 4.075 4.320 0.000 0.000 0.219 92 A C 2.463 180.189 177.584 0.237 0.000 1.176 92 A CA 1.978 54.100 52.037 0.142 0.000 0.631 92 A CB -1.119 17.910 19.000 0.048 0.000 0.814 92 A HN 0.662 nan 8.150 nan 0.000 0.446 93 S N -1.150 114.657 115.700 0.179 0.000 2.469 93 S HA -0.076 4.394 4.470 0.000 0.000 0.238 93 S C 1.151 175.801 174.600 0.084 0.000 0.998 93 S CA 1.018 59.303 58.200 0.142 0.000 0.957 93 S CB -0.740 62.462 63.200 0.004 0.000 0.764 93 S HN 0.396 nan 8.310 nan 0.000 0.514 94 F N 1.963 122.006 119.950 0.154 0.000 2.731 94 F HA 0.239 4.766 4.527 0.000 0.000 0.304 94 F C 1.668 177.509 175.800 0.069 0.000 1.133 94 F CA -0.844 57.169 58.000 0.020 0.000 1.380 94 F CB -0.860 38.000 39.000 -0.234 0.000 1.079 94 F HN 0.382 nan 8.300 nan 0.000 0.550 95 Y N 0.380 120.798 120.300 0.197 0.000 2.315 95 Y HA -0.207 4.343 4.550 0.000 0.000 0.288 95 Y C 1.202 177.196 175.900 0.157 0.000 1.154 95 Y CA 1.340 59.527 58.100 0.145 0.000 1.229 95 Y CB -0.723 37.794 38.460 0.095 0.000 0.980 95 Y HN 0.185 nan 8.280 nan 0.000 0.540 96 D N -1.461 118.564 120.400 -0.625 0.000 2.593 96 D HA -0.041 4.599 4.640 0.000 0.000 0.241 96 D C -0.165 176.060 176.300 -0.125 0.000 1.257 96 D CA -0.708 53.034 54.000 -0.430 0.000 0.828 96 D CB -1.188 39.182 40.800 -0.717 0.000 1.049 96 D HN 0.564 nan 8.370 nan 0.000 0.490 97 W N 2.538 123.653 121.300 -0.308 0.000 2.295 97 W HA 0.162 4.822 4.660 0.000 0.000 0.335 97 W C -2.215 174.179 176.519 -0.208 0.000 1.351 97 W CA -1.269 55.852 57.345 -0.374 0.000 1.273 97 W CB 0.628 30.007 29.460 -0.135 0.000 1.214 97 W HN -0.073 nan 8.180 nan 0.000 0.563 98 P HA -0.077 nan 4.420 nan 0.000 0.265 98 P C 0.738 177.808 177.300 -0.384 0.000 1.193 98 P CA 0.392 63.218 63.100 -0.455 0.000 0.765 98 P CB 0.554 31.943 31.700 -0.519 0.000 0.823 99 L N 1.582 122.690 121.223 -0.192 0.000 2.465 99 L HA -0.085 4.255 4.340 0.000 0.000 0.224 99 L C 1.845 178.643 176.870 -0.120 0.000 1.145 99 L CA 1.443 56.216 54.840 -0.112 0.000 0.834 99 L CB -1.133 40.891 42.059 -0.058 0.000 0.944 99 L HN 0.480 nan 8.230 nan 0.000 0.451 100 T N -2.865 111.589 114.554 -0.168 0.000 3.081 100 T HA 0.248 4.598 4.350 0.000 0.000 0.255 100 T C 1.007 175.612 174.700 -0.157 0.000 1.113 100 T CA 0.213 62.231 62.100 -0.137 0.000 1.082 100 T CB -0.077 68.713 68.868 -0.130 0.000 0.939 100 T HN 0.208 nan 8.240 nan 0.000 0.506 101 A N 1.597 124.251 122.820 -0.276 0.000 2.466 101 A HA 0.285 4.605 4.320 0.000 0.000 0.238 101 A C 0.927 178.498 177.584 -0.022 0.000 1.074 101 A CA -0.317 51.561 52.037 -0.265 0.000 0.774 101 A CB 0.222 18.789 19.000 -0.723 0.000 1.015 101 A HN 0.538 nan 8.150 nan 0.000 0.498 102 E N 0.242 120.486 120.200 0.074 0.000 2.526 102 E HA 0.216 4.566 4.350 0.000 0.000 0.208 102 E C -0.876 175.802 176.600 0.131 0.000 0.997 102 E CA 0.094 56.553 56.400 0.098 0.000 0.961 102 E CB 0.794 30.550 29.700 0.095 0.000 1.030 102 E HN 0.358 nan 8.360 nan 0.000 0.483 103 V N 3.482 123.503 119.914 0.179 0.000 2.588 103 V HA 0.288 4.408 4.120 0.000 0.000 0.304 103 V C -2.403 173.683 176.094 -0.014 0.000 1.042 103 V CA -2.116 60.221 62.300 0.061 0.000 0.877 103 V CB 2.130 33.939 31.823 -0.023 0.000 0.996 103 V HN -0.003 nan 8.190 nan 0.000 0.425 104 P HA 0.279 nan 4.420 nan 0.000 0.279 104 P C -2.432 174.482 177.300 -0.643 0.000 1.239 104 P CA -1.701 61.244 63.100 -0.258 0.000 0.789 104 P CB 1.052 32.647 31.700 -0.175 0.000 0.933 105 P HA -0.235 nan 4.420 nan 0.000 0.216 105 P C 1.590 178.287 177.300 -1.005 0.000 1.154 105 P CA 1.540 63.720 63.100 -1.534 0.000 0.865 105 P CB -0.007 31.050 31.700 -1.072 0.000 0.789 106 E N -0.217 119.660 120.200 -0.538 0.000 2.085 106 E HA -0.176 4.174 4.350 0.000 0.000 0.194 106 E C 1.953 178.379 176.600 -0.289 0.000 0.994 106 E CA 1.273 57.478 56.400 -0.325 0.000 0.801 106 E CB -0.694 28.893 29.700 -0.188 0.000 0.743 106 E HN 0.221 nan 8.360 nan 0.000 0.453 107 L N 0.168 121.211 121.223 -0.300 0.000 2.093 107 L HA -0.153 4.187 4.340 0.000 0.000 0.208 107 L C 2.749 179.454 176.870 -0.276 0.000 1.085 107 L CA 0.584 55.294 54.840 -0.216 0.000 0.755 107 L CB -0.360 41.603 42.059 -0.159 0.000 0.904 107 L HN 0.132 nan 8.230 nan 0.000 0.435 108 L N -0.290 120.656 121.223 -0.462 0.000 2.017 108 L HA -0.181 4.159 4.340 0.000 0.000 0.208 108 L C 2.903 179.699 176.870 -0.123 0.000 1.073 108 L CA 1.286 55.902 54.840 -0.374 0.000 0.745 108 L CB -0.734 40.872 42.059 -0.756 0.000 0.894 108 L HN 0.213 nan 8.230 nan 0.000 0.432 109 A N -0.011 122.661 122.820 -0.245 0.000 1.908 109 A HA -0.209 4.111 4.320 0.000 0.000 0.218 109 A C 2.499 180.067 177.584 -0.027 0.000 1.181 109 A CA 1.812 53.841 52.037 -0.014 0.000 0.627 109 A CB -0.798 18.180 19.000 -0.038 0.000 0.818 109 A HN 0.418 nan 8.150 nan 0.000 0.445 110 A N -0.507 122.266 122.820 -0.078 0.000 2.019 110 A HA 0.233 4.553 4.320 0.000 0.000 0.219 110 A C 2.122 179.643 177.584 -0.104 0.000 1.164 110 A CA 1.709 53.744 52.037 -0.004 0.000 0.644 110 A CB -0.643 18.377 19.000 0.033 0.000 0.805 110 A HN 1.138 nan 8.150 nan 0.000 0.449 111 A N -1.887 120.671 122.820 -0.438 0.000 2.337 111 A HA 0.452 4.772 4.320 0.000 0.000 0.227 111 A C 1.594 178.871 177.584 -0.511 0.000 1.259 111 A CA 1.009 52.356 52.037 -1.151 0.000 0.870 111 A CB -0.928 17.460 19.000 -1.020 0.000 0.927 111 A HN 1.804 nan 8.150 nan 0.000 0.497 112 G N -1.778 106.958 108.800 -0.108 0.000 2.175 112 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 112 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 112 G C -0.089 174.805 174.900 -0.009 0.000 0.982 112 G CA 0.062 45.139 45.100 -0.038 0.000 0.641 112 G HN 0.316 nan 8.290 nan 0.000 0.527 113 F N 0.993 121.037 119.950 0.158 0.000 2.385 113 F HA 0.731 5.258 4.527 0.000 0.000 0.336 113 F C 0.608 176.552 175.800 0.240 0.000 1.100 113 F CA -1.195 56.883 58.000 0.129 0.000 1.116 113 F CB 0.879 39.905 39.000 0.042 0.000 1.166 113 F HN 0.227 nan 8.300 nan 0.000 0.511 114 F N -0.267 119.782 119.950 0.166 0.000 2.603 114 F HA 0.478 5.005 4.527 0.000 0.000 0.317 114 F C -0.759 174.834 175.800 -0.345 0.000 1.066 114 F CA -1.145 56.773 58.000 -0.137 0.000 0.941 114 F CB 1.152 40.054 39.000 -0.164 0.000 1.291 114 F HN 0.529 nan 8.300 nan 0.000 0.472 115 H N 1.515 120.069 119.070 -0.861 0.000 2.580 115 H HA 0.439 4.995 4.556 0.000 0.000 0.322 115 H C -0.614 174.487 175.328 -0.378 0.000 1.082 115 H CA 0.073 55.696 56.048 -0.708 0.000 1.383 115 H CB 1.426 30.645 29.762 -0.905 0.000 1.450 115 H HN 1.000 nan 8.280 nan 0.000 0.505 121 K N 0.680 121.248 120.400 0.280 0.000 2.298 121 K HA 0.506 4.826 4.320 0.000 0.000 0.280 121 K C 0.446 177.195 176.600 0.249 0.000 1.032 121 K CA -0.463 55.948 56.287 0.207 0.000 0.958 121 K CB 1.946 34.457 32.500 0.019 0.000 0.978 121 K HN 0.224 nan 8.250 nan 0.000 0.472 122 V N -0.079 119.918 119.914 0.137 0.000 3.040 122 V HA 0.642 4.762 4.120 0.000 0.000 0.312 122 V C -0.771 175.195 176.094 -0.213 0.000 1.115 122 V CA -1.178 61.073 62.300 -0.081 0.000 0.998 122 V CB 2.089 33.910 31.823 -0.003 0.000 1.042 122 V HN 0.714 nan 8.190 nan 0.000 0.433 123 R N 0.967 121.189 120.500 -0.463 0.000 2.744 123 R HA 0.613 4.953 4.340 0.000 0.000 0.279 123 R C -1.109 175.165 176.300 -0.044 0.000 0.977 123 R CA -0.465 55.424 56.100 -0.352 0.000 0.906 123 R CB 1.975 31.884 30.300 -0.651 0.000 1.197 123 R HN 1.012 nan 8.270 nan 0.000 0.463 124 C N 4.144 123.504 119.300 0.100 0.000 2.585 124 C HA 0.143 4.603 4.460 0.000 0.000 0.406 124 C C 2.027 177.191 174.990 0.289 0.000 1.312 124 C CA -0.557 58.496 59.018 0.059 0.000 1.924 124 C CB -1.077 26.585 27.740 -0.130 0.000 2.578 124 C HN 0.923 nan 8.230 nan 0.000 0.580 125 F N 4.312 124.449 119.950 0.312 0.000 2.269 125 F HA 0.026 4.553 4.527 0.000 0.000 0.301 125 F C 1.331 177.317 175.800 0.311 0.000 1.082 125 F CA 1.208 59.447 58.000 0.400 0.000 1.360 125 F CB -0.820 38.250 39.000 0.117 0.000 1.041 125 F HN 0.587 nan 8.300 nan 0.000 0.512 126 F N 1.242 120.636 119.950 -0.927 0.000 2.222 126 F HA 0.010 4.537 4.527 0.000 0.000 0.285 126 F C 2.556 178.244 175.800 -0.187 0.000 1.068 126 F CA 1.309 58.889 58.000 -0.701 0.000 1.265 126 F CB -0.613 37.884 39.000 -0.838 0.000 1.087 126 F HN 0.193 nan 8.300 nan 0.000 0.511 127 C N -1.784 117.620 119.300 0.172 0.000 2.697 127 C HA 0.223 4.683 4.460 0.000 0.000 0.267 127 C C 1.469 176.539 174.990 0.133 0.000 1.278 127 C CA 0.161 59.285 59.018 0.176 0.000 1.708 127 C CB -1.676 26.207 27.740 0.238 0.000 1.860 127 C HN 0.732 nan 8.230 nan 0.000 0.589 128 Y N 0.802 121.091 120.300 -0.018 0.000 4.779 128 Y HA -0.212 4.338 4.550 0.000 0.000 0.284 128 Y C 1.048 176.878 175.900 -0.118 0.000 0.973 128 Y CA 0.810 58.929 58.100 0.032 0.000 1.792 128 Y CB -1.513 36.929 38.460 -0.031 0.000 1.120 128 Y HN 0.566 nan 8.280 nan 0.000 0.450 129 G N 1.613 110.160 108.800 -0.421 0.000 2.225 129 G HA2 0.383 4.343 3.960 0.000 0.000 0.245 129 G HA3 0.383 4.343 3.960 0.000 0.000 0.245 129 G C 0.554 175.114 174.900 -0.566 0.000 1.249 129 G CA 0.342 44.722 45.100 -1.200 0.000 0.919 129 G HN 0.932 nan 8.290 nan 0.000 0.486 130 G N 0.956 109.649 108.800 -0.178 0.000 2.379 130 G HA2 0.603 4.563 3.960 0.000 0.000 0.327 130 G HA3 0.603 4.563 3.960 0.000 0.000 0.327 130 G C -0.638 174.291 174.900 0.048 0.000 1.145 130 G CA -0.666 44.395 45.100 -0.065 0.000 0.905 130 G HN 0.631 nan 8.290 nan 0.000 0.466 131 L N 1.134 122.330 121.223 -0.045 0.000 2.422 131 L HA 0.628 4.968 4.340 0.000 0.000 0.264 131 L C -0.063 176.709 176.870 -0.164 0.000 0.984 131 L CA -0.847 53.840 54.840 -0.255 0.000 0.819 131 L CB 2.567 44.358 42.059 -0.447 0.000 1.330 131 L HN 0.846 nan 8.230 nan 0.000 0.410 132 Q N -0.314 119.280 119.800 -0.344 0.000 2.857 132 Q HA 0.557 4.897 4.340 0.000 0.000 0.319 132 Q C -0.602 175.205 176.000 -0.321 0.000 0.963 132 Q CA -0.891 54.817 55.803 -0.158 0.000 0.770 132 Q CB 1.810 30.506 28.738 -0.071 0.000 1.492 132 Q HN 0.413 nan 8.270 nan 0.000 0.493 133 S N -0.744 114.893 115.700 -0.105 0.000 3.628 133 S HA -0.164 4.306 4.470 0.000 0.000 0.373 133 S C -1.044 173.492 174.600 -0.105 0.000 0.968 133 S CA 0.760 58.902 58.200 -0.096 0.000 1.215 133 S CB -1.639 61.482 63.200 -0.133 0.000 0.912 133 S HN 0.448 nan 8.310 nan 0.000 0.495 134 W N 2.227 123.517 121.300 -0.017 0.000 2.251 134 W HA 0.393 5.053 4.660 0.000 0.000 0.327 134 W C 0.802 177.334 176.519 0.021 0.000 1.361 134 W CA -0.228 57.133 57.345 0.026 0.000 1.234 134 W CB 0.449 29.969 29.460 0.099 0.000 1.212 134 W HN 0.007 nan 8.180 nan 0.000 0.557 135 K N 2.939 123.475 120.400 0.226 0.000 2.156 135 K HA 0.355 4.675 4.320 0.000 0.000 0.250 135 K C -0.104 176.596 176.600 0.167 0.000 0.955 135 K CA -1.512 54.862 56.287 0.144 0.000 0.855 135 K CB 1.274 33.823 32.500 0.081 0.000 1.101 135 K HN 0.459 nan 8.250 nan 0.000 0.434 136 R N 0.049 120.618 120.500 0.114 0.000 2.504 136 R HA 0.016 4.356 4.340 0.000 0.000 0.291 136 R C 0.743 177.105 176.300 0.103 0.000 0.974 136 R CA 1.812 57.972 56.100 0.100 0.000 1.077 136 R CB -0.319 30.020 30.300 0.066 0.000 0.926 136 R HN 0.900 nan 8.270 nan 0.000 0.407 137 G N 2.974 111.840 108.800 0.110 0.000 2.195 137 G HA2 -0.245 3.715 3.960 0.000 0.000 0.246 137 G HA3 -0.245 3.715 3.960 0.000 0.000 0.246 137 G C -0.386 174.601 174.900 0.146 0.000 0.984 137 G CA 0.177 45.342 45.100 0.108 0.000 0.633 137 G HN 0.688 nan 8.290 nan 0.000 0.525 138 D N 1.155 121.675 120.400 0.199 0.000 2.458 138 D HA 0.430 5.070 4.640 0.000 0.000 0.243 138 D C 0.087 176.571 176.300 0.307 0.000 1.146 138 D CA 0.389 54.557 54.000 0.281 0.000 0.877 138 D CB 1.145 42.204 40.800 0.432 0.000 1.176 138 D HN 0.349 nan 8.370 nan 0.000 0.461 139 D N 2.418 123.005 120.400 0.311 0.000 2.329 139 D HA 0.240 4.880 4.640 0.000 0.000 0.232 139 D C -1.836 174.729 176.300 0.440 0.000 1.088 139 D CA -2.035 52.154 54.000 0.315 0.000 0.835 139 D CB 1.595 42.569 40.800 0.289 0.000 1.078 139 D HN -0.054 nan 8.370 nan 0.000 0.495 140 P HA -0.147 nan 4.420 nan 0.000 0.216 140 P C 0.913 178.585 177.300 0.621 0.000 1.157 140 P CA 1.296 64.678 63.100 0.471 0.000 0.880 140 P CB 0.047 31.820 31.700 0.121 0.000 0.791 141 W N -0.575 121.016 121.300 0.485 0.000 2.358 141 W HA -0.157 4.503 4.660 0.000 0.000 0.303 141 W C 2.512 179.355 176.519 0.540 0.000 1.208 141 W CA 1.431 59.055 57.345 0.465 0.000 1.274 141 W CB -1.328 28.292 29.460 0.267 0.000 1.138 141 W HN -0.088 nan 8.180 nan 0.000 0.515 142 T N 0.079 115.045 114.554 0.686 0.000 2.746 142 T HA -0.195 4.155 4.350 0.000 0.000 0.267 142 T C 1.461 176.387 174.700 0.376 0.000 1.039 142 T CA 1.499 63.862 62.100 0.438 0.000 1.142 142 T CB -0.300 68.732 68.868 0.274 0.000 0.866 142 T HN 0.067 nan 8.240 nan 0.000 0.444 143 E N 0.516 120.993 120.200 0.462 0.000 2.106 143 E HA -0.122 4.228 4.350 0.000 0.000 0.192 143 E C 1.960 178.925 176.600 0.609 0.000 0.984 143 E CA 1.038 57.707 56.400 0.448 0.000 0.806 143 E CB -0.458 29.477 29.700 0.392 0.000 0.750 143 E HN 0.686 nan 8.360 nan 0.000 0.458 144 H N 0.300 119.805 119.070 0.725 0.000 2.319 144 H HA -0.110 4.446 4.556 0.000 0.000 0.299 144 H C 2.000 177.682 175.328 0.589 0.000 1.092 144 H CA 1.546 58.086 56.048 0.819 0.000 1.302 144 H CB 0.223 30.412 29.762 0.712 0.000 1.373 144 H HN 0.197 nan 8.280 nan 0.000 0.497 145 A N 0.673 123.882 122.820 0.650 0.000 1.897 145 A HA -0.149 4.171 4.320 0.000 0.000 0.215 145 A C 2.215 179.985 177.584 0.310 0.000 1.181 145 A CA 1.515 53.820 52.037 0.448 0.000 0.620 145 A CB -0.452 18.770 19.000 0.370 0.000 0.821 145 A HN 0.449 nan 8.150 nan 0.000 0.443 146 K N -1.360 119.074 120.400 0.057 0.000 2.009 146 K HA -0.210 4.110 4.320 0.000 0.000 0.210 146 K C 1.740 178.136 176.600 -0.341 0.000 1.049 146 K CA 2.032 58.094 56.287 -0.375 0.000 0.929 146 K CB -0.310 31.828 32.500 -0.603 0.000 0.714 146 K HN 0.649 nan 8.250 nan 0.000 0.440 147 W N -0.888 120.293 121.300 -0.199 0.000 2.704 147 W HA 0.145 4.805 4.660 0.000 0.000 0.266 147 W C 0.157 176.317 176.519 -0.598 0.000 1.266 147 W CA -0.434 56.557 57.345 -0.590 0.000 1.377 147 W CB 0.444 29.208 29.460 -1.161 0.000 1.082 147 W HN -0.071 nan 8.180 nan 0.000 0.608 148 F N 0.548 120.805 119.950 0.512 0.000 2.564 148 F HA 0.332 4.859 4.527 -0.000 0.000 0.329 148 F C -1.785 174.231 175.800 0.359 0.000 1.458 148 F CA -2.932 55.327 58.000 0.432 0.000 1.117 148 F CB -0.158 39.142 39.000 0.500 0.000 1.383 148 F HN -0.262 nan 8.300 nan 0.000 0.571 149 P HA -0.052 nan 4.420 nan 0.000 0.226 149 P C 1.518 178.913 177.300 0.159 0.000 1.153 149 P CA 1.041 64.264 63.100 0.205 0.000 0.777 149 P CB 0.326 31.992 31.700 -0.057 0.000 0.794 150 G N -0.676 108.243 108.800 0.198 0.000 2.985 150 G HA2 -0.068 3.892 3.960 0.000 0.000 0.209 150 G HA3 -0.068 3.892 3.960 0.000 0.000 0.209 150 G C 0.337 175.344 174.900 0.179 0.000 1.165 150 G CA -0.177 45.017 45.100 0.157 0.000 0.776 150 G HN 0.376 nan 8.290 nan 0.000 0.541 151 C N 1.204 120.649 119.300 0.241 0.000 2.633 151 C HA 0.218 4.678 4.460 0.000 0.000 0.415 151 C C 1.990 177.019 174.990 0.065 0.000 1.393 151 C CA -0.130 59.024 59.018 0.227 0.000 1.700 151 C CB -0.056 27.878 27.740 0.323 0.000 2.541 151 C HN 0.652 nan 8.230 nan 0.000 0.603 152 Q N 3.223 123.008 119.800 -0.025 0.000 2.172 152 Q HA -0.098 4.242 4.340 0.000 0.000 0.200 152 Q C 1.576 177.351 176.000 -0.375 0.000 0.964 152 Q CA 1.449 57.124 55.803 -0.213 0.000 0.855 152 Q CB -0.095 28.508 28.738 -0.225 0.000 0.918 152 Q HN 0.968 nan 8.270 nan 0.000 0.444 153 F N 1.404 120.940 119.950 -0.690 0.000 2.102 153 F HA -0.218 4.309 4.527 0.000 0.000 0.298 153 F C 1.880 177.584 175.800 -0.160 0.000 1.105 153 F CA 0.998 58.736 58.000 -0.436 0.000 1.239 153 F CB -0.295 38.484 39.000 -0.368 0.000 0.991 153 F HN 0.056 nan 8.300 nan 0.000 0.474 154 L N 0.188 121.278 121.223 -0.222 0.000 2.012 154 L HA -0.177 4.163 4.340 0.000 0.000 0.210 154 L C 2.229 178.942 176.870 -0.261 0.000 1.073 154 L CA 1.852 56.550 54.840 -0.235 0.000 0.748 154 L CB -1.220 40.768 42.059 -0.118 0.000 0.891 154 L HN 0.338 nan 8.230 nan 0.000 0.431 155 L N -0.279 120.839 121.223 -0.175 0.000 2.017 155 L HA -0.189 4.151 4.340 0.000 0.000 0.208 155 L C 2.723 179.467 176.870 -0.209 0.000 1.073 155 L CA 2.041 56.794 54.840 -0.145 0.000 0.745 155 L CB -0.839 41.169 42.059 -0.086 0.000 0.894 155 L HN 0.342 nan 8.230 nan 0.000 0.432 156 R N -0.681 119.671 120.500 -0.246 0.000 2.096 156 R HA -0.081 4.259 4.340 0.000 0.000 0.235 156 R C 2.208 178.321 176.300 -0.312 0.000 1.127 156 R CA 1.913 57.873 56.100 -0.233 0.000 0.968 156 R CB -0.625 29.558 30.300 -0.196 0.000 0.861 156 R HN 0.492 nan 8.270 nan 0.000 0.440 157 S N -0.161 115.247 115.700 -0.487 0.000 2.377 157 S HA 0.053 4.523 4.470 0.000 0.000 0.223 157 S C 1.218 175.428 174.600 -0.650 0.000 1.030 157 S CA 0.982 58.821 58.200 -0.601 0.000 0.970 157 S CB 0.116 62.797 63.200 -0.865 0.000 0.830 157 S HN 0.226 nan 8.310 nan 0.000 0.473 158 K N 0.094 120.107 120.400 -0.644 0.000 2.435 158 K HA 0.360 4.680 4.320 0.000 0.000 0.199 158 K C 0.925 177.323 176.600 -0.336 0.000 1.153 158 K CA 0.634 56.513 56.287 -0.680 0.000 0.974 158 K CB 0.308 32.201 32.500 -1.012 0.000 0.997 158 K HN 0.370 nan 8.250 nan 0.000 0.547 159 G N 1.973 110.644 108.800 -0.214 0.000 2.730 159 G HA2 -0.253 3.707 3.960 0.000 0.000 0.686 159 G HA3 -0.253 3.707 3.960 0.000 0.000 0.686 159 G C 0.247 175.139 174.900 -0.014 0.000 1.343 159 G CA 0.041 45.081 45.100 -0.100 0.000 0.826 159 G HN 0.101 nan 8.290 nan 0.000 0.582 160 Q N -0.163 119.632 119.800 -0.008 0.000 2.123 160 Q HA 0.010 4.350 4.340 0.000 0.000 0.199 160 Q C 2.385 178.405 176.000 0.033 0.000 0.966 160 Q CA 2.527 58.338 55.803 0.013 0.000 0.845 160 Q CB -0.211 28.524 28.738 -0.004 0.000 0.907 160 Q HN 0.794 nan 8.270 nan 0.000 0.439 161 E N -1.286 118.932 120.200 0.030 0.000 2.085 161 E HA -0.255 4.095 4.350 0.000 0.000 0.194 161 E C 1.712 178.344 176.600 0.054 0.000 0.994 161 E CA 1.210 57.627 56.400 0.030 0.000 0.801 161 E CB -0.324 29.388 29.700 0.020 0.000 0.743 161 E HN 0.560 nan 8.360 nan 0.000 0.453 162 Y N 1.030 121.304 120.300 -0.043 0.000 2.128 162 Y HA -0.237 4.313 4.550 0.000 0.000 0.284 162 Y C 1.895 177.800 175.900 0.008 0.000 1.154 162 Y CA 2.063 60.141 58.100 -0.038 0.000 1.149 162 Y CB -0.154 38.252 38.460 -0.090 0.000 0.976 162 Y HN 0.049 nan 8.280 nan 0.000 0.505 163 I N 0.144 120.779 120.570 0.107 0.000 2.163 163 I HA -0.332 3.838 4.170 0.000 0.000 0.240 163 I C 1.951 178.104 176.117 0.061 0.000 1.081 163 I CA 1.483 62.836 61.300 0.088 0.000 1.353 163 I CB -0.583 37.494 38.000 0.129 0.000 1.054 163 I HN 0.245 nan 8.210 nan 0.000 0.407 164 N N 1.123 119.838 118.700 0.024 0.000 2.104 164 N HA -0.234 4.506 4.740 0.000 0.000 0.190 164 N C 1.630 177.145 175.510 0.008 0.000 1.024 164 N CA 1.547 54.607 53.050 0.016 0.000 0.853 164 N CB -0.755 37.731 38.487 -0.003 0.000 1.008 164 N HN 0.315 nan 8.380 nan 0.000 0.424 165 N N 0.747 119.419 118.700 -0.046 0.000 2.104 165 N HA -0.031 4.709 4.740 0.000 0.000 0.190 165 N C 1.555 176.997 175.510 -0.114 0.000 1.024 165 N CA 0.847 53.850 53.050 -0.078 0.000 0.853 165 N CB -0.215 38.212 38.487 -0.100 0.000 1.008 165 N HN 0.251 nan 8.380 nan 0.000 0.424 166 I N -0.334 120.129 120.570 -0.179 0.000 2.286 166 I HA -0.254 3.916 4.170 0.000 0.000 0.248 166 I C 1.597 177.576 176.117 -0.231 0.000 1.115 166 I CA 1.051 62.215 61.300 -0.227 0.000 1.392 166 I CB -0.341 37.482 38.000 -0.294 0.000 1.065 166 I HN 0.376 nan 8.210 nan 0.000 0.418 167 H N -0.081 118.911 119.070 -0.131 0.000 2.551 167 H HA 0.104 4.660 4.556 0.000 0.000 0.266 167 H C 2.047 177.321 175.328 -0.090 0.000 0.977 167 H CA 0.745 56.726 56.048 -0.111 0.000 1.163 167 H CB 0.535 30.244 29.762 -0.089 0.000 1.381 167 H HN 0.368 nan 8.280 nan 0.000 0.581 168 L N 0.179 121.401 121.223 -0.002 0.000 2.357 168 L HA 0.016 4.356 4.340 0.000 0.000 0.211 168 L C 1.490 178.331 176.870 -0.048 0.000 1.075 168 L CA 0.329 55.157 54.840 -0.020 0.000 0.830 168 L CB 0.151 42.200 42.059 -0.017 0.000 0.996 168 L HN 0.145 nan 8.230 nan 0.000 0.467 169 T N 0.000 114.510 114.554 -0.073 0.000 3.816 169 T HA 0.000 4.350 4.350 0.000 0.000 0.228 169 T CA 0.000 62.055 62.100 -0.076 0.000 1.349 169 T CB 0.000 68.820 68.868 -0.080 0.000 0.612 169 T HN 0.000 nan 8.240 nan 0.000 0.658