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 3bue_1_F DATA FIRST_RESID 93 DATA SEQUENCE GTDRMARLLG ELLVSTDDSG NLAVLRTPPG AAHYLASAID RAALPQVVGT DATA SEQUENCE IAGDDTILVV AREPTTGAQL AGMFENLR 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 93 G HA2 0.000 nan 3.960 nan 0.000 0.000 93 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 93 G C 0.000 174.899 174.900 -0.001 0.000 0.000 93 G CA 0.000 45.099 45.100 -0.002 0.000 0.000 94 T N 2.157 116.712 114.554 0.001 0.000 2.788 94 T HA -0.026 4.324 4.350 -0.000 0.000 0.268 94 T C 1.798 176.501 174.700 0.006 0.000 1.044 94 T CA 2.039 64.142 62.100 0.004 0.000 1.139 94 T CB -0.341 68.526 68.868 -0.001 0.000 0.867 94 T HN 0.324 nan 8.240 nan 0.000 0.454 95 D N 0.749 121.151 120.400 0.003 0.000 2.149 95 D HA -0.028 4.612 4.640 -0.000 0.000 0.201 95 D C 2.140 178.442 176.300 0.003 0.000 0.972 95 D CA 0.720 54.723 54.000 0.005 0.000 0.835 95 D CB -0.334 40.468 40.800 0.005 0.000 0.966 95 D HN 0.299 nan 8.370 nan 0.000 0.476 96 R N 0.208 120.706 120.500 -0.002 0.000 2.070 96 R HA -0.092 4.248 4.340 -0.000 0.000 0.233 96 R C 2.305 178.589 176.300 -0.027 0.000 1.137 96 R CA 1.163 57.255 56.100 -0.013 0.000 0.945 96 R CB -0.298 29.990 30.300 -0.020 0.000 0.845 96 R HN 0.121 nan 8.270 nan 0.000 0.430 97 M N 0.196 119.783 119.600 -0.022 0.000 2.073 97 M HA -0.243 4.237 4.480 -0.000 0.000 0.258 97 M C 2.187 178.494 176.300 0.012 0.000 1.070 97 M CA 2.335 57.628 55.300 -0.012 0.000 1.103 97 M CB -0.314 32.303 32.600 0.029 0.000 1.321 97 M HN 0.351 nan 8.290 nan 0.000 0.405 98 A N 0.659 123.494 122.820 0.026 0.000 1.903 98 A HA -0.297 4.023 4.320 -0.000 0.000 0.219 98 A C 2.164 179.761 177.584 0.022 0.000 1.191 98 A CA 2.448 54.504 52.037 0.032 0.000 0.638 98 A CB -1.043 17.971 19.000 0.023 0.000 0.823 98 A HN 0.719 nan 8.150 nan 0.000 0.451 99 R N -0.313 120.195 120.500 0.013 0.000 2.073 99 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 99 R C 2.027 178.336 176.300 0.015 0.000 1.134 99 R CA 1.749 57.858 56.100 0.015 0.000 0.952 99 R CB -0.457 29.853 30.300 0.017 0.000 0.850 99 R HN 0.512 nan 8.270 nan 0.000 0.433 100 L N 0.778 121.998 121.223 -0.004 0.000 2.083 100 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 100 L C 2.549 179.412 176.870 -0.013 0.000 1.083 100 L CA 1.043 55.873 54.840 -0.018 0.000 0.752 100 L CB -0.433 41.559 42.059 -0.112 0.000 0.899 100 L HN 0.297 nan 8.230 nan 0.000 0.433 101 L N -0.313 120.905 121.223 -0.009 0.000 2.012 101 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 101 L C 2.684 179.563 176.870 0.015 0.000 1.073 101 L CA 1.556 56.398 54.840 0.004 0.000 0.748 101 L CB -1.150 40.939 42.059 0.051 0.000 0.891 101 L HN 0.323 nan 8.230 nan 0.000 0.431 102 G N -0.855 107.958 108.800 0.022 0.000 2.442 102 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 102 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 102 G C 1.482 176.395 174.900 0.022 0.000 1.141 102 G CA 0.789 45.903 45.100 0.023 0.000 0.763 102 G HN 0.380 nan 8.290 nan 0.000 0.554 103 E N -0.647 119.569 120.200 0.026 0.000 2.047 103 E HA 0.082 4.432 4.350 -0.000 0.000 0.191 103 E C 2.137 178.755 176.600 0.030 0.000 0.987 103 E CA 0.682 57.102 56.400 0.033 0.000 0.799 103 E CB -0.036 29.696 29.700 0.053 0.000 0.752 103 E HN 0.433 nan 8.360 nan 0.000 0.449 104 L N -0.022 121.215 121.223 0.023 0.000 2.920 104 L HA 0.238 4.578 4.340 -0.000 0.000 0.257 104 L C -0.238 176.630 176.870 -0.004 0.000 1.150 104 L CA -0.486 54.366 54.840 0.020 0.000 0.959 104 L CB 0.817 42.899 42.059 0.039 0.000 1.321 104 L HN 0.081 nan 8.230 nan 0.000 0.555 105 L N 0.401 121.617 121.223 -0.012 0.000 2.261 105 L HA 0.237 4.577 4.340 -0.000 0.000 0.289 105 L C 0.770 177.634 176.870 -0.011 0.000 1.059 105 L CA 0.401 55.225 54.840 -0.027 0.000 0.816 105 L CB 1.306 43.348 42.059 -0.029 0.000 1.191 105 L HN -0.178 nan 8.230 nan 0.000 0.431 106 V N 2.819 122.725 119.914 -0.014 0.000 2.379 106 V HA 0.146 4.266 4.120 -0.000 0.000 0.243 106 V C 0.933 177.025 176.094 -0.004 0.000 1.035 106 V CA 1.297 63.594 62.300 -0.006 0.000 1.035 106 V CB -0.352 31.468 31.823 -0.006 0.000 0.673 106 V HN 0.918 nan 8.190 nan 0.000 0.457 107 S N -0.959 114.734 115.700 -0.011 0.000 2.615 107 S HA 0.649 5.119 4.470 -0.000 0.000 0.269 107 S C -0.611 173.983 174.600 -0.009 0.000 1.161 107 S CA -0.042 58.156 58.200 -0.004 0.000 0.817 107 S CB 2.242 65.440 63.200 -0.002 0.000 1.131 107 S HN 0.477 nan 8.310 nan 0.000 0.467 108 T N -1.392 113.165 114.554 0.005 0.000 2.903 108 T HA 0.840 5.190 4.350 -0.000 0.000 0.299 108 T C -1.562 173.148 174.700 0.017 0.000 1.093 108 T CA -0.410 61.698 62.100 0.013 0.000 1.002 108 T CB 2.049 70.947 68.868 0.050 0.000 1.127 108 T HN 0.726 nan 8.240 nan 0.000 0.488 109 D N -0.383 120.028 120.400 0.019 0.000 2.692 109 D HA 0.564 5.204 4.640 -0.000 0.000 0.303 109 D C -1.899 174.415 176.300 0.025 0.000 1.278 109 D CA -0.150 53.861 54.000 0.018 0.000 0.852 109 D CB 2.681 43.485 40.800 0.008 0.000 1.375 109 D HN 1.011 nan 8.370 nan 0.000 0.453 110 D N -1.677 118.735 120.400 0.021 0.000 2.623 110 D HA 0.560 5.200 4.640 -0.000 0.000 0.241 110 D C -1.625 174.684 176.300 0.016 0.000 1.241 110 D CA -0.620 53.395 54.000 0.024 0.000 0.788 110 D CB 1.632 42.450 40.800 0.031 0.000 1.413 110 D HN 0.187 nan 8.370 nan 0.000 0.429 111 S N 0.630 116.340 115.700 0.015 0.000 2.592 111 S HA 0.611 5.081 4.470 -0.000 0.000 0.275 111 S C 0.588 175.194 174.600 0.011 0.000 1.169 111 S CA 0.341 58.547 58.200 0.011 0.000 0.958 111 S CB 0.549 63.754 63.200 0.008 0.000 1.095 111 S HN 1.721 nan 8.310 nan 0.000 0.471 112 G N 5.079 113.885 108.800 0.009 0.000 2.611 112 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.301 112 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.301 112 G C 0.493 175.399 174.900 0.011 0.000 1.233 112 G CA 0.640 45.745 45.100 0.008 0.000 0.993 112 G HN 1.542 nan 8.290 nan 0.000 0.553 113 N N 1.225 119.931 118.700 0.011 0.000 2.501 113 N HA 0.140 4.880 4.740 -0.000 0.000 0.195 113 N C 0.486 176.009 175.510 0.021 0.000 1.213 113 N CA 0.672 53.730 53.050 0.013 0.000 0.864 113 N CB -0.237 38.256 38.487 0.010 0.000 0.999 113 N HN 0.649 nan 8.380 nan 0.000 0.454 114 L N 0.260 121.497 121.223 0.023 0.000 2.362 114 L HA 0.689 5.029 4.340 -0.000 0.000 0.275 114 L C -0.252 176.642 176.870 0.040 0.000 0.998 114 L CA -1.145 53.712 54.840 0.029 0.000 0.820 114 L CB 1.932 44.001 42.059 0.016 0.000 1.270 114 L HN -0.041 nan 8.230 nan 0.000 0.415 115 A N 3.268 126.125 122.820 0.063 0.000 2.312 115 A HA 0.797 5.117 4.320 -0.000 0.000 0.326 115 A C -0.570 177.028 177.584 0.024 0.000 1.172 115 A CA -0.488 51.594 52.037 0.076 0.000 0.821 115 A CB 1.349 20.457 19.000 0.181 0.000 1.166 115 A HN 0.419 nan 8.150 nan 0.000 0.493 116 V N 3.520 123.437 119.914 0.005 0.000 2.378 116 V HA 0.372 4.492 4.120 -0.000 0.000 0.288 116 V C -0.385 175.680 176.094 -0.049 0.000 1.016 116 V CA -0.230 62.053 62.300 -0.028 0.000 0.840 116 V CB 0.942 32.754 31.823 -0.018 0.000 0.994 116 V HN 0.729 nan 8.190 nan 0.000 0.431 117 L N 5.626 126.790 121.223 -0.099 0.000 2.307 117 L HA 0.685 5.025 4.340 -0.000 0.000 0.284 117 L C -0.022 176.792 176.870 -0.093 0.000 1.023 117 L CA -0.788 53.976 54.840 -0.126 0.000 0.810 117 L CB 1.554 43.465 42.059 -0.247 0.000 1.231 117 L HN 0.498 nan 8.230 nan 0.000 0.423 118 R N 1.651 122.113 120.500 -0.064 0.000 2.474 118 R HA 0.600 4.940 4.340 -0.000 0.000 0.295 118 R C -0.040 176.234 176.300 -0.043 0.000 0.980 118 R CA -0.469 55.604 56.100 -0.045 0.000 0.934 118 R CB 1.854 32.138 30.300 -0.026 0.000 1.101 118 R HN 0.766 nan 8.270 nan 0.000 0.469 119 T N -1.086 113.448 114.554 -0.032 0.000 2.888 119 T HA 0.638 4.988 4.350 -0.000 0.000 0.288 119 T C -2.618 172.081 174.700 -0.001 0.000 1.063 119 T CA -2.325 59.765 62.100 -0.017 0.000 1.010 119 T CB 1.953 70.813 68.868 -0.013 0.000 1.214 119 T HN 0.153 nan 8.240 nan 0.000 0.533 120 P HA 0.262 nan 4.420 nan 0.000 0.270 120 P C -1.842 175.469 177.300 0.019 0.000 1.223 120 P CA -0.986 62.122 63.100 0.013 0.000 0.785 120 P CB -0.252 31.458 31.700 0.017 0.000 0.923 121 P HA -0.299 nan 4.420 nan 0.000 0.220 121 P C 1.250 178.568 177.300 0.030 0.000 0.885 121 P CA 2.603 65.714 63.100 0.018 0.000 1.045 121 P CB -0.745 30.961 31.700 0.011 0.000 0.724 122 G N -2.276 106.540 108.800 0.026 0.000 3.181 122 G HA2 0.201 4.161 3.960 -0.000 0.000 0.219 122 G HA3 0.201 4.161 3.960 -0.000 0.000 0.219 122 G C 1.119 176.059 174.900 0.067 0.000 1.182 122 G CA 0.622 45.743 45.100 0.034 0.000 0.791 122 G HN 0.507 nan 8.290 nan 0.000 0.537 123 A N -0.163 122.703 122.820 0.077 0.000 2.303 123 A HA 0.675 4.995 4.320 -0.000 0.000 0.217 123 A C 2.351 180.013 177.584 0.130 0.000 1.205 123 A CA 1.134 53.240 52.037 0.115 0.000 0.875 123 A CB 0.056 19.112 19.000 0.093 0.000 0.910 123 A HN 0.406 nan 8.150 nan 0.000 0.501 124 A N -0.570 122.303 122.820 0.087 0.000 1.929 124 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 124 A C 1.937 179.502 177.584 -0.032 0.000 1.176 124 A CA 1.335 53.369 52.037 -0.005 0.000 0.628 124 A CB -0.866 18.094 19.000 -0.068 0.000 0.816 124 A HN 0.632 nan 8.150 nan 0.000 0.444 125 H N -2.655 116.440 119.070 0.041 0.000 2.387 125 H HA -0.162 4.394 4.556 -0.000 0.000 0.299 125 H C 2.015 177.394 175.328 0.085 0.000 1.090 125 H CA 2.094 58.171 56.048 0.048 0.000 1.332 125 H CB -0.247 29.546 29.762 0.050 0.000 1.386 125 H HN 0.671 nan 8.280 nan 0.000 0.516 126 Y N 1.371 121.729 120.300 0.097 0.000 2.163 126 Y HA -0.180 4.370 4.550 -0.000 0.000 0.288 126 Y C 2.519 178.426 175.900 0.012 0.000 1.136 126 Y CA 0.823 58.951 58.100 0.047 0.000 1.147 126 Y CB -0.620 37.860 38.460 0.034 0.000 0.987 126 Y HN 0.033 nan 8.280 nan 0.000 0.509 127 L N 0.817 121.999 121.223 -0.069 0.000 1.989 127 L HA -0.132 4.208 4.340 -0.000 0.000 0.211 127 L C 2.520 179.294 176.870 -0.161 0.000 1.071 127 L CA 2.341 57.076 54.840 -0.176 0.000 0.749 127 L CB -1.547 40.444 42.059 -0.115 0.000 0.890 127 L HN 0.278 nan 8.230 nan 0.000 0.431 128 A N -1.721 121.027 122.820 -0.119 0.000 1.948 128 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 128 A C 2.554 180.090 177.584 -0.079 0.000 1.177 128 A CA 2.186 54.154 52.037 -0.115 0.000 0.636 128 A CB -1.197 17.726 19.000 -0.128 0.000 0.815 128 A HN 0.557 nan 8.150 nan 0.000 0.449 129 S N -0.821 114.842 115.700 -0.063 0.000 2.402 129 S HA 0.015 4.485 4.470 -0.000 0.000 0.229 129 S C 2.089 176.644 174.600 -0.075 0.000 1.021 129 S CA 1.457 59.632 58.200 -0.041 0.000 0.974 129 S CB -0.397 62.805 63.200 0.004 0.000 0.800 129 S HN 0.807 nan 8.310 nan 0.000 0.484 130 A N 1.224 123.956 122.820 -0.146 0.000 1.929 130 A HA 0.129 4.449 4.320 -0.000 0.000 0.216 130 A C 2.025 179.575 177.584 -0.057 0.000 1.176 130 A CA 1.034 52.992 52.037 -0.132 0.000 0.628 130 A CB -0.655 18.212 19.000 -0.222 0.000 0.816 130 A HN 0.591 nan 8.150 nan 0.000 0.444 131 I N 0.165 120.707 120.570 -0.046 0.000 2.118 131 I HA -0.310 3.860 4.170 -0.000 0.000 0.241 131 I C 2.023 178.157 176.117 0.030 0.000 1.070 131 I CA 1.748 63.063 61.300 0.026 0.000 1.327 131 I CB -0.550 37.460 38.000 0.017 0.000 1.034 131 I HN 0.236 nan 8.210 nan 0.000 0.405 132 D N 0.412 120.815 120.400 0.005 0.000 2.104 132 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 132 D C 2.257 178.562 176.300 0.009 0.000 0.994 132 D CA 1.052 55.058 54.000 0.010 0.000 0.830 132 D CB -0.366 40.436 40.800 0.004 0.000 0.959 132 D HN 0.153 nan 8.370 nan 0.000 0.452 133 R N 0.661 121.161 120.500 -0.001 0.000 2.091 133 R HA -0.105 4.235 4.340 -0.000 0.000 0.238 133 R C 2.035 178.336 176.300 0.003 0.000 1.136 133 R CA 1.379 57.479 56.100 -0.001 0.000 0.959 133 R CB -0.412 29.881 30.300 -0.011 0.000 0.856 133 R HN 0.132 nan 8.270 nan 0.000 0.437 134 A N 0.478 123.301 122.820 0.006 0.000 2.024 134 A HA -0.011 4.309 4.320 -0.000 0.000 0.220 134 A C 1.270 178.861 177.584 0.011 0.000 1.164 134 A CA 1.589 53.633 52.037 0.011 0.000 0.643 134 A CB -0.433 18.581 19.000 0.024 0.000 0.806 134 A HN 0.601 nan 8.150 nan 0.000 0.451 135 A N -1.825 121.005 122.820 0.016 0.000 2.739 135 A HA -0.133 4.187 4.320 -0.000 0.000 0.296 135 A C 0.195 177.782 177.584 0.006 0.000 1.488 135 A CA 0.748 52.793 52.037 0.012 0.000 0.746 135 A CB -2.508 16.496 19.000 0.006 0.000 1.047 135 A HN 0.631 nan 8.150 nan 0.000 0.477 136 L N -0.074 121.154 121.223 0.009 0.000 2.540 136 L HA 0.101 4.441 4.340 -0.000 0.000 0.276 136 L C -0.144 176.717 176.870 -0.015 0.000 1.212 136 L CA -0.837 53.995 54.840 -0.013 0.000 0.893 136 L CB 0.193 42.234 42.059 -0.031 0.000 1.138 136 L HN 0.347 nan 8.230 nan 0.000 0.491 137 P HA -0.174 nan 4.420 nan 0.000 0.223 137 P C 0.862 178.149 177.300 -0.023 0.000 1.151 137 P CA 0.921 64.009 63.100 -0.019 0.000 0.787 137 P CB 0.108 31.796 31.700 -0.021 0.000 0.788 138 Q N -0.121 119.656 119.800 -0.039 0.000 2.444 138 Q HA 0.065 4.405 4.340 -0.000 0.000 0.206 138 Q C 0.134 176.120 176.000 -0.023 0.000 0.948 138 Q CA 0.515 56.293 55.803 -0.042 0.000 0.946 138 Q CB -0.417 28.278 28.738 -0.072 0.000 1.027 138 Q HN 0.089 nan 8.270 nan 0.000 0.513 139 V N 1.570 121.480 119.914 -0.006 0.000 2.417 139 V HA 0.136 4.256 4.120 -0.000 0.000 0.291 139 V C 1.049 177.156 176.094 0.022 0.000 1.024 139 V CA -0.480 61.836 62.300 0.026 0.000 0.861 139 V CB 1.812 33.673 31.823 0.062 0.000 0.985 139 V HN -0.015 nan 8.190 nan 0.000 0.436 140 V N 3.409 123.338 119.914 0.024 0.000 2.500 140 V HA 0.458 4.578 4.120 -0.000 0.000 0.243 140 V C 1.043 177.148 176.094 0.019 0.000 1.039 140 V CA 1.480 63.790 62.300 0.017 0.000 1.053 140 V CB 0.016 31.847 31.823 0.013 0.000 0.695 140 V HN 0.989 nan 8.190 nan 0.000 0.463 141 G N -0.655 108.160 108.800 0.024 0.000 2.451 141 G HA2 0.531 4.491 3.960 -0.000 0.000 0.292 141 G HA3 0.531 4.491 3.960 -0.000 0.000 0.292 141 G C -1.011 173.900 174.900 0.017 0.000 1.427 141 G CA 0.241 45.352 45.100 0.019 0.000 0.792 141 G HN 0.259 nan 8.290 nan 0.000 0.498 142 T N -1.777 112.778 114.554 0.002 0.000 2.903 142 T HA 0.784 5.134 4.350 -0.000 0.000 0.299 142 T C -0.867 173.812 174.700 -0.036 0.000 1.093 142 T CA -0.784 61.304 62.100 -0.020 0.000 1.002 142 T CB 1.837 70.683 68.868 -0.038 0.000 1.127 142 T HN 0.713 nan 8.240 nan 0.000 0.488 143 I N 1.566 122.103 120.570 -0.056 0.000 2.582 143 I HA 0.663 4.833 4.170 -0.000 0.000 0.292 143 I C -0.004 176.035 176.117 -0.130 0.000 1.066 143 I CA -1.074 60.183 61.300 -0.072 0.000 1.053 143 I CB 1.634 39.609 38.000 -0.042 0.000 1.241 143 I HN 1.051 nan 8.210 nan 0.000 0.421 144 A N 3.754 126.439 122.820 -0.225 0.000 2.337 144 A HA 0.928 5.248 4.320 -0.000 0.000 0.331 144 A C 0.135 177.512 177.584 -0.345 0.000 1.137 144 A CA -0.214 51.608 52.037 -0.358 0.000 0.807 144 A CB 1.692 20.317 19.000 -0.625 0.000 1.250 144 A HN 0.873 nan 8.150 nan 0.000 0.468 145 G N -0.486 108.185 108.800 -0.216 0.000 3.134 145 G HA2 0.380 4.340 3.960 -0.000 0.000 0.158 145 G HA3 0.380 4.340 3.960 -0.000 0.000 0.158 145 G C 0.382 175.303 174.900 0.034 0.000 1.334 145 G CA 0.766 45.836 45.100 -0.050 0.000 1.001 145 G HN 0.663 nan 8.290 nan 0.000 0.600 146 D N -0.828 119.621 120.400 0.082 0.000 2.120 146 D HA -0.046 4.594 4.640 -0.000 0.000 0.202 146 D C 1.295 177.630 176.300 0.059 0.000 0.972 146 D CA 1.705 55.771 54.000 0.110 0.000 0.837 146 D CB 0.210 41.052 40.800 0.070 0.000 0.989 146 D HN 0.307 nan 8.370 nan 0.000 0.469 147 D N -1.511 118.898 120.400 0.016 0.000 2.556 147 D HA 0.088 4.728 4.640 -0.000 0.000 0.237 147 D C -0.583 175.701 176.300 -0.026 0.000 1.296 147 D CA -0.103 53.897 54.000 0.000 0.000 0.807 147 D CB 0.148 40.950 40.800 0.004 0.000 1.084 147 D HN -0.031 nan 8.370 nan 0.000 0.510 148 T N 0.895 115.422 114.554 -0.045 0.000 2.916 148 T HA 0.595 4.945 4.350 -0.000 0.000 0.298 148 T C -0.283 174.358 174.700 -0.098 0.000 1.031 148 T CA -0.508 61.555 62.100 -0.062 0.000 0.993 148 T CB 2.075 70.916 68.868 -0.044 0.000 1.045 148 T HN 0.019 nan 8.240 nan 0.000 0.454 149 I N 2.722 123.225 120.570 -0.112 0.000 2.465 149 I HA 0.438 4.608 4.170 -0.000 0.000 0.291 149 I C -1.073 174.981 176.117 -0.105 0.000 1.014 149 I CA -1.041 60.178 61.300 -0.135 0.000 1.093 149 I CB 1.905 39.795 38.000 -0.183 0.000 1.267 149 I HN 0.299 nan 8.210 nan 0.000 0.431 150 L N 7.661 128.835 121.223 -0.082 0.000 2.264 150 L HA 0.505 4.845 4.340 -0.000 0.000 0.289 150 L C -0.527 176.320 176.870 -0.039 0.000 1.044 150 L CA -0.224 54.587 54.840 -0.048 0.000 0.807 150 L CB 1.397 43.436 42.059 -0.034 0.000 1.192 150 L HN 0.308 nan 8.230 nan 0.000 0.425 151 V N 5.749 125.658 119.914 -0.010 0.000 2.409 151 V HA 0.429 4.549 4.120 -0.000 0.000 0.291 151 V C -0.325 175.806 176.094 0.062 0.000 1.020 151 V CA -0.842 61.483 62.300 0.041 0.000 0.848 151 V CB 1.838 33.733 31.823 0.119 0.000 0.990 151 V HN 0.403 nan 8.190 nan 0.000 0.430 152 V N 4.486 124.430 119.914 0.049 0.000 2.364 152 V HA 0.603 4.723 4.120 -0.000 0.000 0.272 152 V C 0.758 176.877 176.094 0.042 0.000 1.036 152 V CA -0.446 61.876 62.300 0.037 0.000 0.880 152 V CB 1.329 33.165 31.823 0.021 0.000 0.991 152 V HN 0.991 nan 8.190 nan 0.000 0.460 153 A N 5.541 128.383 122.820 0.037 0.000 2.388 153 A HA 0.488 4.808 4.320 -0.000 0.000 0.257 153 A C 0.424 178.015 177.584 0.011 0.000 1.095 153 A CA -0.322 51.729 52.037 0.024 0.000 0.791 153 A CB 0.155 19.165 19.000 0.017 0.000 1.029 153 A HN 0.858 nan 8.150 nan 0.000 0.489 154 R N 1.460 121.962 120.500 0.003 0.000 2.265 154 R HA 0.213 4.553 4.340 -0.000 0.000 0.314 154 R C 0.003 176.300 176.300 -0.005 0.000 1.053 154 R CA -0.342 55.757 56.100 -0.001 0.000 0.931 154 R CB 0.459 30.756 30.300 -0.005 0.000 1.024 154 R HN 0.841 nan 8.270 nan 0.000 0.457 155 E N 5.169 125.367 120.200 -0.003 0.000 2.481 155 E HA -0.034 4.316 4.350 -0.000 0.000 0.263 155 E C -1.585 175.010 176.600 -0.008 0.000 0.992 155 E CA -0.837 55.560 56.400 -0.004 0.000 0.938 155 E CB 0.788 30.487 29.700 -0.002 0.000 0.933 155 E HN 0.431 nan 8.360 nan 0.000 0.453 156 P HA 0.053 nan 4.420 nan 0.000 0.255 156 P C -0.477 176.816 177.300 -0.011 0.000 1.248 156 P CA -0.095 63.000 63.100 -0.009 0.000 0.807 156 P CB 0.296 31.990 31.700 -0.009 0.000 1.150 157 T N 1.609 116.154 114.554 -0.015 0.000 2.928 157 T HA 0.227 4.577 4.350 -0.000 0.000 0.305 157 T C 0.831 175.525 174.700 -0.011 0.000 1.035 157 T CA 0.444 62.533 62.100 -0.019 0.000 1.145 157 T CB 0.440 69.290 68.868 -0.031 0.000 0.963 157 T HN 0.285 nan 8.240 nan 0.000 0.545 158 T N -0.087 114.461 114.554 -0.009 0.000 2.923 158 T HA 0.560 4.909 4.350 -0.000 0.000 0.281 158 T C 1.757 176.461 174.700 0.008 0.000 0.995 158 T CA -0.400 61.701 62.100 0.000 0.000 0.985 158 T CB 1.315 70.183 68.868 0.000 0.000 1.114 158 T HN 0.474 nan 8.240 nan 0.000 0.548 159 G N -0.129 108.682 108.800 0.018 0.000 2.422 159 G HA2 0.038 3.998 3.960 -0.000 0.000 0.218 159 G HA3 0.038 3.998 3.960 -0.000 0.000 0.218 159 G C 1.710 176.633 174.900 0.037 0.000 1.146 159 G CA 0.740 45.861 45.100 0.034 0.000 0.769 159 G HN 1.067 nan 8.290 nan 0.000 0.547 160 A N 0.486 123.320 122.820 0.022 0.000 1.902 160 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 160 A C 2.336 179.927 177.584 0.011 0.000 1.181 160 A CA 1.985 54.033 52.037 0.019 0.000 0.623 160 A CB -0.409 18.597 19.000 0.011 0.000 0.818 160 A HN 0.452 nan 8.150 nan 0.000 0.443 161 Q N -1.292 118.506 119.800 -0.004 0.000 2.123 161 Q HA -0.051 4.289 4.340 -0.000 0.000 0.199 161 Q C 2.054 178.022 176.000 -0.055 0.000 0.966 161 Q CA 1.095 56.883 55.803 -0.026 0.000 0.845 161 Q CB -0.256 28.464 28.738 -0.030 0.000 0.907 161 Q HN 0.522 nan 8.270 nan 0.000 0.439 162 L N 0.738 121.933 121.223 -0.047 0.000 2.012 162 L HA -0.193 4.146 4.340 -0.000 0.000 0.210 162 L C 2.195 179.047 176.870 -0.030 0.000 1.073 162 L CA 2.162 56.945 54.840 -0.095 0.000 0.748 162 L CB -0.813 41.254 42.059 0.013 0.000 0.891 162 L HN 0.169 nan 8.230 nan 0.000 0.431 163 A N -1.057 121.830 122.820 0.112 0.000 1.930 163 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 163 A C 2.333 179.990 177.584 0.121 0.000 1.175 163 A CA 1.442 53.600 52.037 0.202 0.000 0.627 163 A CB -1.427 17.649 19.000 0.126 0.000 0.815 163 A HN 0.512 nan 8.150 nan 0.000 0.443 164 G N -0.743 108.081 108.800 0.039 0.000 2.418 164 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 164 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 164 G C 1.584 176.477 174.900 -0.011 0.000 1.158 164 G CA 1.241 46.350 45.100 0.015 0.000 0.771 164 G HN 0.399 nan 8.290 nan 0.000 0.545 165 M N -0.174 119.375 119.600 -0.086 0.000 2.086 165 M HA 0.005 4.485 4.480 -0.000 0.000 0.261 165 M C 2.302 178.530 176.300 -0.120 0.000 1.067 165 M CA 1.403 56.608 55.300 -0.158 0.000 1.116 165 M CB -0.668 31.747 32.600 -0.309 0.000 1.348 165 M HN 0.201 nan 8.290 nan 0.000 0.407 166 F N 1.389 121.332 119.950 -0.012 0.000 2.134 166 F HA -0.170 4.357 4.527 -0.000 0.000 0.299 166 F C 2.503 178.296 175.800 -0.010 0.000 1.097 166 F CA 1.340 59.332 58.000 -0.013 0.000 1.264 166 F CB -1.003 37.988 39.000 -0.015 0.000 1.001 166 F HN 0.239 nan 8.300 nan 0.000 0.479 167 E N 0.307 120.613 120.200 0.176 0.000 2.033 167 E HA -0.230 4.120 4.350 -0.000 0.000 0.199 167 E C 1.541 178.179 176.600 0.064 0.000 1.011 167 E CA 1.495 57.952 56.400 0.094 0.000 0.815 167 E CB -0.689 29.049 29.700 0.062 0.000 0.755 167 E HN 0.387 nan 8.360 nan 0.000 0.451 168 N N 0.455 119.180 118.700 0.042 0.000 2.575 168 N HA -0.032 4.708 4.740 -0.000 0.000 0.192 168 N C 1.437 176.961 175.510 0.023 0.000 1.200 168 N CA 0.340 53.403 53.050 0.022 0.000 0.897 168 N CB 0.018 38.507 38.487 0.002 0.000 0.990 168 N HN 0.211 nan 8.380 nan 0.000 0.449 169 L N -0.156 121.095 121.223 0.046 0.000 2.556 169 L HA 0.168 4.508 4.340 -0.000 0.000 0.226 169 L C 1.159 178.057 176.870 0.047 0.000 1.089 169 L CA -0.198 54.669 54.840 0.045 0.000 0.864 169 L CB 0.146 42.243 42.059 0.063 0.000 1.067 169 L HN 0.131 nan 8.230 nan 0.000 0.477 170 R N 0.000 120.532 120.500 0.053 0.000 2.786 170 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 170 R CA 0.000 56.124 56.100 0.040 0.000 0.921 170 R CB 0.000 30.324 30.300 0.040 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535