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 1fg6_1_D DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRDLL TQIGATLNF 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 101 P HA 0.000 nan 4.420 nan 0.000 0.216 101 P C 0.000 177.313 177.300 0.022 0.000 1.155 101 P CA 0.000 63.122 63.100 0.036 0.000 0.800 101 P CB 0.000 31.724 31.700 0.040 0.000 0.726 102 Q N 0.853 120.669 119.800 0.028 0.000 2.333 102 Q HA 0.662 5.000 4.340 -0.003 0.000 0.268 102 Q C -1.207 174.814 176.000 0.034 0.000 1.007 102 Q CA -0.633 55.187 55.803 0.028 0.000 0.810 102 Q CB 1.086 29.845 28.738 0.035 0.000 1.264 102 Q HN 0.396 nan 8.270 nan 0.000 0.452 103 I N 4.093 124.679 120.570 0.026 0.000 2.362 103 I HA 0.279 4.447 4.170 -0.003 0.000 0.289 103 I C 0.485 176.618 176.117 0.027 0.000 0.994 103 I CA -0.735 60.583 61.300 0.029 0.000 1.158 103 I CB 1.781 39.789 38.000 0.012 0.000 1.315 103 I HN 0.691 nan 8.210 nan 0.000 0.451 104 T N 3.608 118.197 114.554 0.059 0.000 2.816 104 T HA 0.458 4.806 4.350 -0.003 0.000 0.282 104 T C 0.492 175.166 174.700 -0.044 0.000 0.993 104 T CA -0.584 61.541 62.100 0.041 0.000 0.994 104 T CB 1.279 70.286 68.868 0.232 0.000 1.025 104 T HN 0.478 nan 8.240 nan 0.000 0.529 105 L N -0.425 120.649 121.223 -0.249 0.000 2.965 105 L HA 0.330 4.669 4.340 -0.003 0.000 0.254 105 L C 1.016 177.707 176.870 -0.299 0.000 1.220 105 L CA -0.563 54.124 54.840 -0.255 0.000 1.023 105 L CB -0.275 41.621 42.059 -0.273 0.000 1.355 105 L HN 0.751 nan 8.230 nan 0.000 0.545 106 W N 0.544 121.839 121.300 -0.009 0.000 2.425 106 W HA -0.042 4.617 4.660 -0.002 0.000 0.277 106 W C 1.200 177.713 176.519 -0.009 0.000 1.231 106 W CA 0.363 57.703 57.345 -0.009 0.000 1.248 106 W CB 0.177 29.633 29.460 -0.007 0.000 1.117 106 W HN -0.081 nan 8.180 nan 0.000 0.568 107 K N 0.112 120.606 120.400 0.157 0.000 2.352 107 K HA 0.377 4.695 4.320 -0.003 0.000 0.240 107 K C -0.208 176.412 176.600 0.032 0.000 1.017 107 K CA -1.237 55.104 56.287 0.090 0.000 0.851 107 K CB 0.976 33.531 32.500 0.092 0.000 1.261 107 K HN -0.202 nan 8.250 nan 0.000 0.451 108 R N 2.121 122.633 120.500 0.019 0.000 2.489 108 R HA 0.074 4.412 4.340 -0.003 0.000 0.287 108 R C -1.794 174.507 176.300 0.002 0.000 1.053 108 R CA -1.128 54.972 56.100 -0.001 0.000 1.036 108 R CB 0.028 30.327 30.300 -0.001 0.000 0.966 108 R HN 0.247 nan 8.270 nan 0.000 0.432 109 P HA 0.032 nan 4.420 nan 0.000 0.235 109 P C -0.712 176.586 177.300 -0.005 0.000 1.765 109 P CA 0.270 63.366 63.100 -0.007 0.000 1.034 109 P CB 0.054 31.743 31.700 -0.019 0.000 1.984 110 L N 2.688 123.912 121.223 0.002 0.000 2.305 110 L HA 0.413 4.752 4.340 -0.003 0.000 0.281 110 L C 0.922 177.795 176.870 0.006 0.000 1.085 110 L CA -0.742 54.099 54.840 0.002 0.000 0.813 110 L CB 1.472 43.533 42.059 0.004 0.000 1.157 110 L HN 0.097 nan 8.230 nan 0.000 0.436 111 V N -0.493 119.424 119.914 0.004 0.000 3.126 111 V HA 0.618 4.736 4.120 -0.003 0.000 0.314 111 V C -0.073 176.027 176.094 0.009 0.000 1.138 111 V CA -0.660 61.646 62.300 0.009 0.000 1.034 111 V CB 1.920 33.748 31.823 0.008 0.000 1.075 111 V HN 0.620 nan 8.190 nan 0.000 0.442 112 T N 3.654 118.216 114.554 0.014 0.000 2.845 112 T HA 0.710 5.058 4.350 -0.003 0.000 0.288 112 T C -0.072 174.637 174.700 0.014 0.000 0.980 112 T CA 0.079 62.186 62.100 0.011 0.000 1.071 112 T CB 0.597 69.472 68.868 0.013 0.000 0.941 112 T HN 0.923 nan 8.240 nan 0.000 0.487 113 I N -0.258 120.317 120.570 0.008 0.000 2.846 113 I HA 0.779 4.947 4.170 -0.003 0.000 0.307 113 I C -0.679 175.440 176.117 0.003 0.000 1.053 113 I CA -1.266 60.039 61.300 0.009 0.000 1.050 113 I CB 2.214 40.217 38.000 0.004 0.000 1.239 113 I HN 0.355 nan 8.210 nan 0.000 0.439 114 K N 5.049 125.451 120.400 0.004 0.000 2.463 114 K HA 0.699 5.018 4.320 -0.003 0.000 0.255 114 K C -1.868 174.727 176.600 -0.008 0.000 0.942 114 K CA -0.632 55.653 56.287 -0.003 0.000 0.814 114 K CB 2.011 34.511 32.500 0.000 0.000 1.122 114 K HN 0.831 nan 8.250 nan 0.000 0.425 115 I N 2.812 123.372 120.570 -0.018 0.000 2.607 115 I HA 0.377 4.545 4.170 -0.003 0.000 0.290 115 I C 0.269 176.363 176.117 -0.038 0.000 1.129 115 I CA 0.062 61.345 61.300 -0.028 0.000 1.042 115 I CB 1.804 39.783 38.000 -0.035 0.000 1.242 115 I HN 0.877 nan 8.210 nan 0.000 0.421 116 G N 4.592 113.367 108.800 -0.041 0.000 2.249 116 G HA2 -0.146 3.813 3.960 -0.003 0.000 0.273 116 G HA3 -0.146 3.813 3.960 -0.003 0.000 0.273 116 G C 1.039 175.920 174.900 -0.030 0.000 1.036 116 G CA 0.451 45.525 45.100 -0.044 0.000 0.824 116 G HN 2.072 nan 8.290 nan 0.000 0.504 117 G N -2.017 106.770 108.800 -0.022 0.000 2.189 117 G HA2 -0.266 3.693 3.960 -0.003 0.000 0.267 117 G HA3 -0.266 3.693 3.960 -0.003 0.000 0.267 117 G C 0.291 175.182 174.900 -0.015 0.000 0.975 117 G CA 1.342 46.433 45.100 -0.016 0.000 0.644 117 G HN 1.237 nan 8.290 nan 0.000 0.537 118 Q N -0.618 119.171 119.800 -0.019 0.000 2.266 118 Q HA 0.739 5.077 4.340 -0.003 0.000 0.261 118 Q C 0.095 176.086 176.000 -0.014 0.000 0.985 118 Q CA -0.773 55.020 55.803 -0.018 0.000 0.873 118 Q CB 1.873 30.597 28.738 -0.023 0.000 1.306 118 Q HN 0.315 nan 8.270 nan 0.000 0.447 119 L N 2.052 123.268 121.223 -0.011 0.000 2.289 119 L HA 0.524 4.862 4.340 -0.003 0.000 0.285 119 L C -0.238 176.627 176.870 -0.009 0.000 1.049 119 L CA -0.323 54.513 54.840 -0.007 0.000 0.804 119 L CB 0.895 42.952 42.059 -0.004 0.000 1.195 119 L HN 0.479 nan 8.230 nan 0.000 0.428 120 K N 1.990 122.385 120.400 -0.008 0.000 2.509 120 K HA 0.486 4.804 4.320 -0.003 0.000 0.266 120 K C -1.278 175.319 176.600 -0.005 0.000 0.987 120 K CA -1.038 55.244 56.287 -0.009 0.000 0.868 120 K CB 2.389 34.880 32.500 -0.014 0.000 1.421 120 K HN 0.328 nan 8.250 nan 0.000 0.444 121 E N 0.715 120.912 120.200 -0.005 0.000 2.204 121 E HA 0.600 4.948 4.350 -0.003 0.000 0.276 121 E C -1.056 175.541 176.600 -0.005 0.000 0.974 121 E CA -0.585 55.814 56.400 -0.003 0.000 0.815 121 E CB 1.960 31.659 29.700 -0.002 0.000 1.119 121 E HN 0.657 nan 8.360 nan 0.000 0.393 122 A N 2.210 125.028 122.820 -0.004 0.000 2.556 122 A HA 0.591 4.910 4.320 -0.003 0.000 0.294 122 A C -1.498 176.082 177.584 -0.007 0.000 1.091 122 A CA -0.712 51.321 52.037 -0.006 0.000 0.704 122 A CB 1.256 20.253 19.000 -0.006 0.000 1.300 122 A HN 0.412 nan 8.150 nan 0.000 0.406 123 L N 1.579 122.796 121.223 -0.010 0.000 2.272 123 L HA 0.524 4.862 4.340 -0.003 0.000 0.289 123 L C -0.706 176.156 176.870 -0.015 0.000 1.032 123 L CA -0.290 54.542 54.840 -0.012 0.000 0.810 123 L CB 0.719 42.769 42.059 -0.014 0.000 1.205 123 L HN 0.603 nan 8.230 nan 0.000 0.422 124 L N 4.930 126.143 121.223 -0.017 0.000 2.433 124 L HA 0.210 4.549 4.340 -0.003 0.000 0.275 124 L C -0.381 176.476 176.870 -0.023 0.000 1.128 124 L CA 0.141 54.969 54.840 -0.021 0.000 0.875 124 L CB 0.194 42.238 42.059 -0.025 0.000 1.171 124 L HN 0.601 nan 8.230 nan 0.000 0.463 125 D N 1.867 122.255 120.400 -0.021 0.000 2.454 125 D HA 0.116 4.754 4.640 -0.003 0.000 0.247 125 D C 1.118 177.406 176.300 -0.020 0.000 1.129 125 D CA -0.392 53.594 54.000 -0.023 0.000 0.877 125 D CB 1.466 42.253 40.800 -0.021 0.000 1.082 125 D HN 0.578 nan 8.370 nan 0.000 0.537 126 T N -0.260 114.281 114.554 -0.022 0.000 3.035 126 T HA 0.028 4.376 4.350 -0.003 0.000 0.268 126 T C 1.626 176.316 174.700 -0.017 0.000 1.109 126 T CA 0.628 62.718 62.100 -0.017 0.000 1.119 126 T CB 0.086 68.945 68.868 -0.015 0.000 0.900 126 T HN 0.302 nan 8.240 nan 0.000 0.503 127 G N 0.499 109.285 108.800 -0.023 0.000 3.141 127 G HA2 0.541 4.499 3.960 -0.003 0.000 0.218 127 G HA3 0.541 4.499 3.960 -0.003 0.000 0.218 127 G C 0.293 175.179 174.900 -0.022 0.000 1.170 127 G CA -0.011 45.074 45.100 -0.025 0.000 0.769 127 G HN 0.812 nan 8.290 nan 0.000 0.546 128 A N 0.150 122.959 122.820 -0.017 0.000 2.318 128 A HA 0.569 4.888 4.320 -0.003 0.000 0.317 128 A C 0.517 178.098 177.584 -0.005 0.000 1.159 128 A CA -0.530 51.499 52.037 -0.013 0.000 0.799 128 A CB 1.181 20.173 19.000 -0.013 0.000 1.194 128 A HN 0.019 nan 8.150 nan 0.000 0.479 129 D N 0.843 121.243 120.400 -0.000 0.000 2.117 129 D HA -0.038 4.601 4.640 -0.003 0.000 0.198 129 D C 0.055 176.362 176.300 0.011 0.000 0.982 129 D CA 1.534 55.538 54.000 0.007 0.000 0.828 129 D CB 0.257 41.065 40.800 0.013 0.000 0.967 129 D HN 0.658 nan 8.370 nan 0.000 0.464 130 D N -0.421 119.986 120.400 0.013 0.000 2.467 130 D HA 0.258 4.897 4.640 -0.003 0.000 0.245 130 D C -0.362 175.947 176.300 0.014 0.000 1.038 130 D CA -0.339 53.672 54.000 0.018 0.000 1.038 130 D CB 1.503 42.319 40.800 0.028 0.000 1.278 130 D HN -0.255 nan 8.370 nan 0.000 0.564 131 T N 0.639 115.205 114.554 0.019 0.000 2.744 131 T HA 0.421 4.769 4.350 -0.003 0.000 0.291 131 T C -0.164 174.547 174.700 0.018 0.000 0.957 131 T CA -0.493 61.616 62.100 0.015 0.000 1.002 131 T CB 0.814 69.692 68.868 0.016 0.000 0.919 131 T HN 0.053 nan 8.240 nan 0.000 0.468 132 V N 5.580 125.499 119.914 0.009 0.000 2.444 132 V HA 0.525 4.643 4.120 -0.003 0.000 0.294 132 V C -0.471 175.621 176.094 -0.002 0.000 1.022 132 V CA -0.956 61.348 62.300 0.007 0.000 0.850 132 V CB 1.488 33.313 31.823 0.004 0.000 0.992 132 V HN 0.708 nan 8.190 nan 0.000 0.426 133 I N 3.313 123.880 120.570 -0.005 0.000 2.693 133 I HA 0.440 4.609 4.170 -0.003 0.000 0.303 133 I C 0.648 176.750 176.117 -0.025 0.000 1.025 133 I CA -0.711 60.579 61.300 -0.017 0.000 1.086 133 I CB 2.127 40.111 38.000 -0.025 0.000 1.268 133 I HN 0.881 nan 8.210 nan 0.000 0.440 134 E N 2.841 123.024 120.200 -0.028 0.000 2.425 134 E HA -0.028 4.320 4.350 -0.003 0.000 0.258 134 E C -0.319 176.255 176.600 -0.043 0.000 1.151 134 E CA -0.487 55.895 56.400 -0.031 0.000 0.958 134 E CB 0.620 30.303 29.700 -0.027 0.000 0.968 134 E HN 0.410 nan 8.360 nan 0.000 0.451 135 E N 1.558 121.731 120.200 -0.045 0.000 2.652 135 E HA -0.008 4.341 4.350 -0.003 0.000 0.255 135 E C -0.378 176.187 176.600 -0.059 0.000 0.952 135 E CA 0.868 57.234 56.400 -0.056 0.000 0.947 135 E CB -0.020 29.652 29.700 -0.047 0.000 0.912 135 E HN 0.549 nan 8.360 nan 0.000 0.489 136 M N 1.027 120.580 119.600 -0.078 0.000 2.895 136 M HA 0.426 4.904 4.480 -0.003 0.000 0.271 136 M C -1.226 175.003 176.300 -0.118 0.000 1.174 136 M CA -0.823 54.425 55.300 -0.086 0.000 0.816 136 M CB 1.505 34.052 32.600 -0.089 0.000 1.647 136 M HN 0.079 nan 8.290 nan 0.000 0.506 137 S N 1.929 117.565 115.700 -0.106 0.000 2.452 137 S HA 0.735 5.204 4.470 -0.003 0.000 0.284 137 S C -0.691 173.795 174.600 -0.190 0.000 1.171 137 S CA -0.681 57.450 58.200 -0.115 0.000 1.064 137 S CB 0.306 63.472 63.200 -0.056 0.000 0.967 137 S HN 0.472 nan 8.310 nan 0.000 0.484 138 L N 4.718 125.746 121.223 -0.326 0.000 2.354 138 L HA 0.575 4.914 4.340 -0.003 0.000 0.269 138 L C -1.999 174.734 176.870 -0.229 0.000 1.005 138 L CA -2.228 52.346 54.840 -0.443 0.000 0.819 138 L CB 1.920 43.362 42.059 -1.029 0.000 1.311 138 L HN 0.406 nan 8.230 nan 0.000 0.423 139 P HA 0.342 nan 4.420 nan 0.000 0.274 139 P C 0.065 177.473 177.300 0.180 0.000 1.237 139 P CA 0.270 63.399 63.100 0.048 0.000 0.793 139 P CB 1.194 32.910 31.700 0.027 0.000 0.977 140 G N 1.326 110.239 108.800 0.188 0.000 2.681 140 G HA2 -0.161 3.798 3.960 -0.003 0.000 0.220 140 G HA3 -0.161 3.798 3.960 -0.003 0.000 0.220 140 G C -0.742 174.323 174.900 0.275 0.000 1.353 140 G CA -0.721 44.504 45.100 0.208 0.000 0.872 140 G HN 0.746 nan 8.290 nan 0.000 0.557 141 R N -0.187 120.412 120.500 0.165 0.000 2.500 141 R HA 0.602 4.940 4.340 -0.003 0.000 0.277 141 R C 0.253 176.548 176.300 -0.007 0.000 1.026 141 R CA -0.139 55.996 56.100 0.058 0.000 1.058 141 R CB 1.136 31.407 30.300 -0.049 0.000 1.078 141 R HN 0.743 nan 8.270 nan 0.000 0.509 142 W N 1.141 122.255 121.300 -0.310 0.000 2.882 142 W HA 0.522 5.180 4.660 -0.004 0.000 0.345 142 W C -1.177 175.179 176.519 -0.271 0.000 1.125 142 W CA -1.139 55.885 57.345 -0.534 0.000 1.167 142 W CB 0.696 29.552 29.460 -1.006 0.000 1.431 142 W HN 0.513 nan 8.180 nan 0.000 0.543 143 K N 1.850 122.253 120.400 0.004 0.000 2.267 143 K HA 0.638 4.956 4.320 -0.003 0.000 0.246 143 K C -2.695 174.010 176.600 0.175 0.000 0.954 143 K CA -1.883 54.368 56.287 -0.061 0.000 0.824 143 K CB 2.309 34.779 32.500 -0.051 0.000 1.167 143 K HN 0.067 nan 8.250 nan 0.000 0.431 144 P HA 0.131 nan 4.420 nan 0.000 0.275 144 P C -1.382 175.993 177.300 0.125 0.000 1.228 144 P CA -0.270 62.955 63.100 0.208 0.000 0.786 144 P CB 1.033 32.801 31.700 0.114 0.000 0.927 145 K N 2.008 122.484 120.400 0.126 0.000 2.543 145 K HA 0.522 4.840 4.320 -0.003 0.000 0.255 145 K C -1.539 175.112 176.600 0.086 0.000 0.934 145 K CA -0.846 55.493 56.287 0.086 0.000 0.810 145 K CB 1.684 34.233 32.500 0.081 0.000 1.315 145 K HN 0.295 nan 8.250 nan 0.000 0.433 146 M N 5.968 125.617 119.600 0.082 0.000 2.227 146 M HA 0.496 4.975 4.480 -0.003 0.000 0.335 146 M C -1.056 175.349 176.300 0.174 0.000 1.053 146 M CA -0.742 54.626 55.300 0.113 0.000 0.973 146 M CB 1.022 33.654 32.600 0.054 0.000 1.623 146 M HN 0.542 nan 8.290 nan 0.000 0.434 147 I N 0.961 121.651 120.570 0.201 0.000 2.846 147 I HA 1.058 5.226 4.170 -0.003 0.000 0.307 147 I C -0.201 176.008 176.117 0.153 0.000 1.053 147 I CA -0.930 60.470 61.300 0.166 0.000 1.050 147 I CB 2.250 40.295 38.000 0.074 0.000 1.239 147 I HN 0.674 nan 8.210 nan 0.000 0.439 148 G N 1.400 110.175 108.800 -0.042 0.000 2.481 148 G HA2 0.761 4.720 3.960 -0.003 0.000 0.315 148 G HA3 0.761 4.720 3.960 -0.003 0.000 0.315 148 G C -0.817 173.917 174.900 -0.277 0.000 1.231 148 G CA -0.582 44.257 45.100 -0.435 0.000 0.968 148 G HN 1.086 nan 8.290 nan 0.000 0.482 149 G N -0.416 108.206 108.800 -0.296 0.000 3.166 149 G HA2 0.436 4.394 3.960 -0.003 0.000 0.267 149 G HA3 0.436 4.394 3.960 -0.003 0.000 0.267 149 G C 0.501 175.296 174.900 -0.175 0.000 1.256 149 G CA -0.345 44.650 45.100 -0.176 0.000 0.859 149 G HN 0.567 nan 8.290 nan 0.000 0.590 150 I N 0.748 121.249 120.570 -0.114 0.000 2.286 150 I HA 0.066 4.234 4.170 -0.003 0.000 0.248 150 I C 2.451 178.515 176.117 -0.089 0.000 1.115 150 I CA 2.279 63.525 61.300 -0.091 0.000 1.392 150 I CB -0.165 37.797 38.000 -0.063 0.000 1.065 150 I HN 0.471 nan 8.210 nan 0.000 0.418 151 G N -1.080 107.670 108.800 -0.085 0.000 2.939 151 G HA2 0.501 4.459 3.960 -0.003 0.000 0.210 151 G HA3 0.501 4.459 3.960 -0.003 0.000 0.210 151 G C 0.715 175.572 174.900 -0.072 0.000 1.160 151 G CA 0.484 45.547 45.100 -0.063 0.000 0.770 151 G HN 0.787 nan 8.290 nan 0.000 0.543 152 G N -0.927 107.784 108.800 -0.148 0.000 2.260 152 G HA2 0.224 4.182 3.960 -0.003 0.000 0.250 152 G HA3 0.224 4.182 3.960 -0.003 0.000 0.250 152 G C -1.262 173.449 174.900 -0.315 0.000 1.340 152 G CA -1.064 43.925 45.100 -0.184 0.000 1.056 152 G HN 0.129 nan 8.290 nan 0.000 0.471 153 F N 0.887 120.838 119.950 0.002 0.000 2.470 153 F HA 0.839 5.366 4.527 -0.000 0.000 0.329 153 F C 0.917 176.719 175.800 0.004 0.000 1.072 153 F CA -0.425 57.577 58.000 0.004 0.000 0.989 153 F CB 1.917 40.921 39.000 0.006 0.000 1.193 153 F HN 0.631 nan 8.300 nan 0.000 0.481 154 I N -1.290 119.405 120.570 0.208 0.000 2.894 154 I HA 0.582 4.750 4.170 -0.003 0.000 0.302 154 I C -1.568 174.614 176.117 0.108 0.000 1.188 154 I CA -1.203 60.167 61.300 0.117 0.000 1.014 154 I CB 2.427 40.461 38.000 0.057 0.000 1.242 154 I HN 0.401 nan 8.210 nan 0.000 0.430 155 K N 3.578 124.022 120.400 0.074 0.000 2.172 155 K HA 0.704 5.022 4.320 -0.003 0.000 0.276 155 K C -0.617 176.002 176.600 0.032 0.000 1.013 155 K CA -0.646 55.680 56.287 0.065 0.000 0.913 155 K CB 2.000 34.539 32.500 0.065 0.000 1.055 155 K HN 0.573 nan 8.250 nan 0.000 0.461 156 V N -0.514 119.418 119.914 0.031 0.000 3.141 156 V HA 0.573 4.691 4.120 -0.003 0.000 0.312 156 V C -0.783 175.281 176.094 -0.050 0.000 1.157 156 V CA -1.375 60.913 62.300 -0.021 0.000 1.041 156 V CB 1.903 33.731 31.823 0.007 0.000 1.071 156 V HN 0.654 nan 8.190 nan 0.000 0.441 157 R N 1.505 121.896 120.500 -0.182 0.000 2.255 157 R HA 0.461 4.800 4.340 -0.003 0.000 0.326 157 R C -0.652 175.614 176.300 -0.056 0.000 0.986 157 R CA -0.391 55.522 56.100 -0.312 0.000 0.847 157 R CB 1.693 31.430 30.300 -0.940 0.000 1.111 157 R HN 0.886 nan 8.270 nan 0.000 0.452 158 Q N 3.597 123.428 119.800 0.052 0.000 2.331 158 Q HA 0.197 4.535 4.340 -0.003 0.000 0.257 158 Q C -1.430 174.545 176.000 -0.042 0.000 0.957 158 Q CA -0.425 55.411 55.803 0.054 0.000 0.923 158 Q CB 0.678 29.463 28.738 0.078 0.000 1.212 158 Q HN 0.497 nan 8.270 nan 0.000 0.443 159 Y N 2.348 122.714 120.300 0.111 0.000 2.341 159 Y HA 0.322 4.871 4.550 -0.002 0.000 0.337 159 Y C -0.208 175.734 175.900 0.070 0.000 1.014 159 Y CA -0.741 57.422 58.100 0.105 0.000 1.111 159 Y CB 1.503 40.008 38.460 0.075 0.000 1.194 159 Y HN 0.594 nan 8.280 nan 0.000 0.462 160 D N 1.631 122.145 120.400 0.190 0.000 2.268 160 D HA 0.209 4.848 4.640 -0.003 0.000 0.249 160 D C -0.360 176.006 176.300 0.111 0.000 1.008 160 D CA -0.464 53.608 54.000 0.121 0.000 0.939 160 D CB 1.331 42.177 40.800 0.078 0.000 1.170 160 D HN 0.563 nan 8.370 nan 0.000 0.468 161 Q N -0.175 119.672 119.800 0.078 0.000 2.453 161 Q HA -0.169 4.169 4.340 -0.003 0.000 0.294 161 Q C -0.560 175.476 176.000 0.060 0.000 1.295 161 Q CA 0.359 56.199 55.803 0.061 0.000 0.853 161 Q CB -0.648 28.121 28.738 0.052 0.000 1.193 161 Q HN 0.363 nan 8.270 nan 0.000 0.461 162 I N 1.083 121.690 120.570 0.062 0.000 2.365 162 I HA 0.239 4.408 4.170 -0.003 0.000 0.291 162 I C 0.861 176.993 176.117 0.025 0.000 1.004 162 I CA -0.374 60.950 61.300 0.040 0.000 1.311 162 I CB 1.020 39.040 38.000 0.033 0.000 1.401 162 I HN 0.165 nan 8.210 nan 0.000 0.491 163 I N 7.336 127.915 120.570 0.014 0.000 2.396 163 I HA 0.319 4.488 4.170 -0.003 0.000 0.289 163 I C 0.082 176.202 176.117 0.006 0.000 1.056 163 I CA 0.047 61.354 61.300 0.012 0.000 1.365 163 I CB 0.820 38.826 38.000 0.010 0.000 1.407 163 I HN 0.425 nan 8.210 nan 0.000 0.509 164 I N 6.110 126.687 120.570 0.012 0.000 2.607 164 I HA 0.354 4.523 4.170 -0.003 0.000 0.290 164 I C -0.794 175.335 176.117 0.020 0.000 1.129 164 I CA -0.393 60.913 61.300 0.010 0.000 1.042 164 I CB 1.878 39.882 38.000 0.007 0.000 1.242 164 I HN 0.571 nan 8.210 nan 0.000 0.421 165 E N 7.277 127.488 120.200 0.020 0.000 2.227 165 E HA 0.502 4.850 4.350 -0.003 0.000 0.282 165 E C -1.138 175.486 176.600 0.039 0.000 1.015 165 E CA -0.546 55.874 56.400 0.033 0.000 0.823 165 E CB 1.911 31.625 29.700 0.025 0.000 1.081 165 E HN 0.465 nan 8.360 nan 0.000 0.396 166 I N 2.598 123.206 120.570 0.063 0.000 2.420 166 I HA 0.270 4.438 4.170 -0.003 0.000 0.282 166 I C 0.192 176.361 176.117 0.087 0.000 1.019 166 I CA -0.394 60.936 61.300 0.050 0.000 1.130 166 I CB 1.627 39.643 38.000 0.026 0.000 1.262 166 I HN 0.703 nan 8.210 nan 0.000 0.454 167 A N 4.735 127.598 122.820 0.072 0.000 2.745 167 A HA -0.092 4.227 4.320 -0.003 0.000 0.296 167 A C 1.495 179.188 177.584 0.181 0.000 1.500 167 A CA 1.043 53.138 52.037 0.097 0.000 0.766 167 A CB -1.827 17.215 19.000 0.069 0.000 1.030 167 A HN 1.843 nan 8.150 nan 0.000 0.489 168 G N -2.591 106.281 108.800 0.120 0.000 2.176 168 G HA2 -0.229 3.730 3.960 -0.003 0.000 0.253 168 G HA3 -0.229 3.730 3.960 -0.003 0.000 0.253 168 G C -0.095 174.807 174.900 0.004 0.000 0.979 168 G CA 0.970 46.106 45.100 0.060 0.000 0.641 168 G HN 1.731 nan 8.290 nan 0.000 0.530 169 H N 0.333 119.405 119.070 0.003 0.000 2.488 169 H HA 0.578 5.132 4.556 -0.003 0.000 0.322 169 H C 0.334 175.664 175.328 0.003 0.000 1.078 169 H CA -0.311 55.739 56.048 0.004 0.000 1.260 169 H CB 1.389 31.153 29.762 0.004 0.000 1.425 169 H HN 0.260 nan 8.280 nan 0.000 0.471 170 K N 2.432 122.880 120.400 0.080 0.000 2.249 170 K HA 0.653 4.972 4.320 -0.003 0.000 0.280 170 K C -0.907 175.728 176.600 0.060 0.000 1.033 170 K CA -0.516 55.802 56.287 0.052 0.000 0.946 170 K CB 0.512 33.025 32.500 0.022 0.000 1.005 170 K HN 0.721 nan 8.250 nan 0.000 0.469 171 A N 4.732 127.580 122.820 0.046 0.000 2.454 171 A HA 0.691 5.010 4.320 -0.003 0.000 0.302 171 A C -1.123 176.479 177.584 0.030 0.000 1.079 171 A CA -0.903 51.158 52.037 0.039 0.000 0.731 171 A CB 0.986 20.008 19.000 0.037 0.000 1.299 171 A HN 0.723 nan 8.150 nan 0.000 0.413 172 I N 1.423 122.011 120.570 0.029 0.000 2.497 172 I HA 0.634 4.803 4.170 -0.003 0.000 0.284 172 I C 0.419 176.555 176.117 0.032 0.000 1.060 172 I CA -0.099 61.218 61.300 0.029 0.000 1.071 172 I CB 1.947 39.963 38.000 0.027 0.000 1.216 172 I HN 0.977 nan 8.210 nan 0.000 0.442 173 G N 3.273 112.096 108.800 0.037 0.000 2.500 173 G HA2 0.314 4.272 3.960 -0.003 0.000 0.299 173 G HA3 0.314 4.272 3.960 -0.003 0.000 0.299 173 G C -1.181 173.753 174.900 0.056 0.000 1.242 173 G CA -0.445 44.680 45.100 0.042 0.000 0.859 173 G HN 0.266 nan 8.290 nan 0.000 0.481 174 T N 0.479 115.068 114.554 0.058 0.000 2.851 174 T HA 0.494 4.843 4.350 -0.003 0.000 0.298 174 T C -0.260 174.486 174.700 0.076 0.000 0.977 174 T CA 0.141 62.287 62.100 0.076 0.000 1.126 174 T CB 1.185 70.093 68.868 0.066 0.000 0.916 174 T HN 0.548 nan 8.240 nan 0.000 0.529 175 V N 5.273 125.251 119.914 0.108 0.000 2.531 175 V HA 0.403 4.522 4.120 -0.003 0.000 0.301 175 V C -0.220 175.955 176.094 0.136 0.000 1.034 175 V CA -0.886 61.469 62.300 0.092 0.000 0.865 175 V CB 1.639 33.497 31.823 0.059 0.000 0.995 175 V HN 0.720 nan 8.190 nan 0.000 0.424 176 L N 5.199 126.476 121.223 0.090 0.000 2.289 176 L HA 0.646 4.984 4.340 -0.003 0.000 0.285 176 L C -0.548 176.359 176.870 0.061 0.000 1.049 176 L CA -0.718 54.174 54.840 0.087 0.000 0.804 176 L CB 1.688 43.779 42.059 0.055 0.000 1.195 176 L HN 0.335 nan 8.230 nan 0.000 0.428 177 V N 2.407 122.359 119.914 0.063 0.000 2.417 177 V HA 0.919 5.038 4.120 -0.003 0.000 0.291 177 V C 0.424 176.489 176.094 -0.049 0.000 1.024 177 V CA -0.201 62.102 62.300 0.005 0.000 0.861 177 V CB 1.262 33.095 31.823 0.017 0.000 0.985 177 V HN 1.013 nan 8.190 nan 0.000 0.436 178 G N 4.996 113.769 108.800 -0.045 0.000 2.427 178 G HA2 0.443 4.401 3.960 -0.003 0.000 0.306 178 G HA3 0.443 4.401 3.960 -0.003 0.000 0.306 178 G C -3.055 171.824 174.900 -0.034 0.000 1.280 178 G CA -0.507 44.563 45.100 -0.051 0.000 0.837 178 G HN 0.400 nan 8.290 nan 0.000 0.482 179 P HA 0.171 nan 4.420 nan 0.000 0.232 179 P C 0.170 177.462 177.300 -0.013 0.000 1.738 179 P CA 0.384 63.474 63.100 -0.018 0.000 0.948 179 P CB -0.233 31.460 31.700 -0.012 0.000 1.943 180 T N 1.277 115.821 114.554 -0.015 0.000 2.889 180 T HA 0.297 4.645 4.350 -0.003 0.000 0.291 180 T C -1.254 173.437 174.700 -0.015 0.000 0.995 180 T CA -1.692 60.400 62.100 -0.015 0.000 1.092 180 T CB 0.648 69.508 68.868 -0.014 0.000 0.954 180 T HN -0.017 nan 8.240 nan 0.000 0.506 181 P HA 0.091 nan 4.420 nan 0.000 0.218 181 P C -0.218 177.073 177.300 -0.014 0.000 1.149 181 P CA 0.421 63.512 63.100 -0.015 0.000 0.817 181 P CB 0.241 31.931 31.700 -0.017 0.000 0.785 182 V N -1.007 118.898 119.914 -0.015 0.000 3.048 182 V HA 0.326 4.444 4.120 -0.003 0.000 0.303 182 V C -1.539 174.546 176.094 -0.014 0.000 1.214 182 V CA -1.139 61.153 62.300 -0.014 0.000 0.984 182 V CB 2.086 33.901 31.823 -0.014 0.000 1.054 182 V HN -0.229 nan 8.190 nan 0.000 0.430 183 N N 5.608 124.300 118.700 -0.013 0.000 2.447 183 N HA 0.361 5.100 4.740 -0.003 0.000 0.263 183 N C -0.329 175.174 175.510 -0.011 0.000 1.226 183 N CA 0.395 53.438 53.050 -0.013 0.000 0.906 183 N CB 0.487 38.966 38.487 -0.013 0.000 1.060 183 N HN 0.783 nan 8.380 nan 0.000 0.468 184 I N -0.969 119.595 120.570 -0.010 0.000 2.545 184 I HA 0.495 4.664 4.170 -0.003 0.000 0.292 184 I C -0.762 175.350 176.117 -0.007 0.000 1.040 184 I CA -1.000 60.294 61.300 -0.010 0.000 1.068 184 I CB 1.774 39.766 38.000 -0.013 0.000 1.251 184 I HN 0.039 nan 8.210 nan 0.000 0.424 185 I N 5.162 125.727 120.570 -0.008 0.000 2.297 185 I HA 0.425 4.594 4.170 -0.003 0.000 0.291 185 I C 0.996 177.108 176.117 -0.007 0.000 1.033 185 I CA 0.105 61.401 61.300 -0.006 0.000 1.253 185 I CB 0.588 38.583 38.000 -0.009 0.000 1.396 185 I HN 0.882 nan 8.210 nan 0.000 0.476 186 G N 5.759 114.557 108.800 -0.002 0.000 2.543 186 G HA2 0.324 4.283 3.960 -0.003 0.000 0.290 186 G HA3 0.324 4.283 3.960 -0.003 0.000 0.290 186 G C 0.918 175.817 174.900 -0.002 0.000 1.310 186 G CA -0.506 44.593 45.100 -0.002 0.000 1.025 186 G HN 0.586 nan 8.290 nan 0.000 0.502 187 R N -0.216 120.283 120.500 -0.001 0.000 2.127 187 R HA -0.111 4.227 4.340 -0.003 0.000 0.238 187 R C 2.234 178.536 176.300 0.003 0.000 1.134 187 R CA 1.579 57.679 56.100 -0.001 0.000 0.975 187 R CB -0.135 30.166 30.300 0.001 0.000 0.865 187 R HN 0.766 nan 8.270 nan 0.000 0.447 188 D N 0.911 121.316 120.400 0.008 0.000 2.123 188 D HA -0.211 4.428 4.640 -0.003 0.000 0.196 188 D C 1.738 178.045 176.300 0.012 0.000 0.992 188 D CA 1.366 55.373 54.000 0.013 0.000 0.833 188 D CB -0.336 40.475 40.800 0.019 0.000 0.954 188 D HN 0.286 nan 8.370 nan 0.000 0.455 189 L N -0.434 120.794 121.223 0.009 0.000 2.354 189 L HA 0.133 4.472 4.340 -0.003 0.000 0.212 189 L C 2.760 179.628 176.870 -0.003 0.000 1.091 189 L CA 0.016 54.860 54.840 0.008 0.000 0.828 189 L CB -0.114 41.952 42.059 0.010 0.000 0.973 189 L HN -0.032 nan 8.230 nan 0.000 0.461 190 L N 0.115 121.332 121.223 -0.010 0.000 2.083 190 L HA -0.182 4.156 4.340 -0.003 0.000 0.209 190 L C 2.818 179.674 176.870 -0.023 0.000 1.083 190 L CA 1.889 56.714 54.840 -0.024 0.000 0.752 190 L CB -0.877 41.169 42.059 -0.023 0.000 0.899 190 L HN 0.450 nan 8.230 nan 0.000 0.433 191 T N -3.603 110.945 114.554 -0.009 0.000 2.867 191 T HA -0.215 4.133 4.350 -0.003 0.000 0.268 191 T C 1.747 176.447 174.700 0.000 0.000 1.057 191 T CA 0.890 62.987 62.100 -0.005 0.000 1.136 191 T CB -0.253 68.616 68.868 0.002 0.000 0.874 191 T HN 0.371 nan 8.240 nan 0.000 0.466 192 Q N 0.911 120.715 119.800 0.005 0.000 2.224 192 Q HA 0.097 4.436 4.340 -0.003 0.000 0.203 192 Q C 2.289 178.303 176.000 0.023 0.000 0.970 192 Q CA 1.264 57.078 55.803 0.017 0.000 0.865 192 Q CB -0.401 28.351 28.738 0.023 0.000 0.922 192 Q HN 0.852 nan 8.270 nan 0.000 0.445 193 I N -4.113 116.454 120.570 -0.005 0.000 3.875 193 I HA 0.361 4.530 4.170 -0.003 0.000 0.329 193 I C 0.802 176.875 176.117 -0.074 0.000 1.295 193 I CA 0.450 61.728 61.300 -0.036 0.000 1.129 193 I CB -0.010 37.906 38.000 -0.141 0.000 1.008 193 I HN 0.118 nan 8.210 nan 0.000 0.413 194 G N 1.836 110.617 108.800 -0.031 0.000 2.176 194 G HA2 -0.224 3.735 3.960 -0.003 0.000 0.252 194 G HA3 -0.224 3.735 3.960 -0.003 0.000 0.252 194 G C 0.319 175.191 174.900 -0.047 0.000 1.024 194 G CA 0.090 45.175 45.100 -0.024 0.000 0.755 194 G HN 0.951 nan 8.290 nan 0.000 0.507 195 A N 0.156 122.940 122.820 -0.061 0.000 2.363 195 A HA 0.839 5.157 4.320 -0.003 0.000 0.270 195 A C 0.756 178.323 177.584 -0.029 0.000 1.121 195 A CA 0.978 52.982 52.037 -0.056 0.000 0.800 195 A CB 0.597 19.558 19.000 -0.066 0.000 1.052 195 A HN 1.822 nan 8.150 nan 0.000 0.493 196 T N -0.170 114.372 114.554 -0.021 0.000 2.906 196 T HA 0.612 4.960 4.350 -0.003 0.000 0.295 196 T C -0.830 173.873 174.700 0.005 0.000 1.075 196 T CA -0.729 61.366 62.100 -0.008 0.000 1.005 196 T CB 1.163 70.024 68.868 -0.011 0.000 1.136 196 T HN 0.664 nan 8.240 nan 0.000 0.498 197 L N 2.205 123.442 121.223 0.024 0.000 2.296 197 L HA 0.602 4.940 4.340 -0.003 0.000 0.286 197 L C -0.747 176.171 176.870 0.081 0.000 1.023 197 L CA -0.436 54.441 54.840 0.062 0.000 0.812 197 L CB 0.828 42.938 42.059 0.084 0.000 1.223 197 L HN 0.777 nan 8.230 nan 0.000 0.421 198 N N 5.110 123.873 118.700 0.105 0.000 2.229 198 N HA 0.708 5.447 4.740 -0.003 0.000 0.298 198 N C -1.350 174.282 175.510 0.204 0.000 1.114 198 N CA -0.238 52.846 53.050 0.057 0.000 0.776 198 N CB 2.569 41.059 38.487 0.006 0.000 1.501 198 N HN 0.518 nan 8.380 nan 0.000 0.474 199 F N 0.000 119.940 119.950 -0.017 0.000 2.286 199 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 199 F CA 0.000 57.991 58.000 -0.016 0.000 1.383 199 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574