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 2ego_1_A DATA FIRST_RESID 95 DATA SEQUENCE SQQRKVLTLE KGDNQTFGFE IQTYGLXXXX XXXVEMVTFV ARVHESSPAQ DATA SEQUENCE LAGLTPGDTI ASVNGLNVEG IRHREIVDII KASGNVLRLE TLYGT 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 95 S HA 0.000 nan 4.470 nan 0.000 0.327 95 S C 0.000 174.632 174.600 0.054 0.000 1.055 95 S CA 0.000 58.226 58.200 0.044 0.000 1.107 95 S CB 0.000 63.220 63.200 0.033 0.000 0.593 96 Q N 2.604 122.450 119.800 0.077 0.000 2.413 96 Q HA 0.457 4.798 4.340 0.002 0.000 0.258 96 Q C 0.664 176.707 176.000 0.073 0.000 1.037 96 Q CA -0.465 55.369 55.803 0.052 0.000 0.764 96 Q CB 0.745 29.498 28.738 0.024 0.000 1.217 96 Q HN 0.460 nan 8.270 nan 0.000 0.490 97 Q N 2.126 121.956 119.800 0.051 0.000 2.297 97 Q HA 0.005 4.346 4.340 0.002 0.000 0.204 97 Q C -0.030 175.836 176.000 -0.222 0.000 0.962 97 Q CA 0.588 56.407 55.803 0.026 0.000 0.879 97 Q CB 0.218 28.994 28.738 0.064 0.000 0.947 97 Q HN 0.493 nan 8.270 nan 0.000 0.462 98 R N 1.513 121.917 120.500 -0.159 0.000 2.265 98 R HA 0.218 4.559 4.340 0.002 0.000 0.314 98 R C -0.566 175.602 176.300 -0.219 0.000 1.053 98 R CA -0.028 55.964 56.100 -0.181 0.000 0.931 98 R CB 0.599 30.839 30.300 -0.099 0.000 1.024 98 R HN -0.186 nan 8.270 nan 0.000 0.457 99 K N 3.649 123.898 120.400 -0.253 0.000 2.324 99 K HA 0.337 4.658 4.320 0.002 0.000 0.253 99 K C -1.504 175.005 176.600 -0.152 0.000 0.932 99 K CA -0.767 55.391 56.287 -0.215 0.000 0.799 99 K CB 1.985 34.315 32.500 -0.283 0.000 1.154 99 K HN 0.346 nan 8.250 nan 0.000 0.425 100 V N 5.310 125.155 119.914 -0.114 0.000 2.398 100 V HA 0.446 4.567 4.120 0.002 0.000 0.286 100 V C -0.736 175.300 176.094 -0.096 0.000 1.026 100 V CA -0.833 61.408 62.300 -0.098 0.000 0.868 100 V CB 1.104 32.883 31.823 -0.074 0.000 0.982 100 V HN 0.618 nan 8.190 nan 0.000 0.443 101 L N 3.618 124.774 121.223 -0.111 0.000 2.333 101 L HA 0.797 5.138 4.340 0.002 0.000 0.263 101 L C 0.043 176.843 176.870 -0.116 0.000 1.014 101 L CA -0.253 54.519 54.840 -0.113 0.000 0.820 101 L CB 2.394 44.366 42.059 -0.144 0.000 1.352 101 L HN 0.563 nan 8.230 nan 0.000 0.421 102 T N 2.112 116.607 114.554 -0.097 0.000 2.890 102 T HA 0.674 5.025 4.350 0.002 0.000 0.295 102 T C -0.792 173.861 174.700 -0.079 0.000 0.993 102 T CA -0.369 61.679 62.100 -0.088 0.000 0.979 102 T CB 0.959 69.798 68.868 -0.048 0.000 0.967 102 T HN 0.096 nan 8.240 nan 0.000 0.441 103 L N 3.070 124.217 121.223 -0.125 0.000 2.322 103 L HA 0.600 4.941 4.340 0.002 0.000 0.279 103 L C 0.389 177.328 176.870 0.114 0.000 1.036 103 L CA -0.243 54.563 54.840 -0.057 0.000 0.807 103 L CB 1.097 43.011 42.059 -0.242 0.000 1.226 103 L HN 0.607 nan 8.230 nan 0.000 0.433 104 E N 2.475 122.816 120.200 0.234 0.000 2.275 104 E HA 0.532 4.884 4.350 0.002 0.000 0.270 104 E C -1.206 175.538 176.600 0.241 0.000 0.882 104 E CA -0.866 55.691 56.400 0.261 0.000 0.758 104 E CB 2.692 32.469 29.700 0.128 0.000 1.195 104 E HN 0.545 nan 8.360 nan 0.000 0.419 105 K N 0.073 120.575 120.400 0.170 0.000 2.372 105 K HA 0.759 5.080 4.320 0.002 0.000 0.251 105 K C -0.039 176.539 176.600 -0.037 0.000 1.055 105 K CA -1.101 55.185 56.287 -0.003 0.000 0.879 105 K CB 1.502 33.846 32.500 -0.261 0.000 1.384 105 K HN 0.414 nan 8.250 nan 0.000 0.465 106 G N -0.238 108.525 108.800 -0.062 0.000 2.502 106 G HA2 0.126 4.087 3.960 0.002 0.000 0.305 106 G HA3 0.126 4.087 3.960 0.002 0.000 0.305 106 G C -0.125 174.729 174.900 -0.077 0.000 1.190 106 G CA -0.500 44.571 45.100 -0.048 0.000 0.933 106 G HN 0.701 nan 8.290 nan 0.000 0.503 107 D N 0.128 120.497 120.400 -0.052 0.000 2.103 107 D HA -0.135 4.506 4.640 0.002 0.000 0.190 107 D C 1.370 177.629 176.300 -0.069 0.000 0.997 107 D CA 1.329 55.296 54.000 -0.055 0.000 0.833 107 D CB -0.033 40.747 40.800 -0.033 0.000 0.961 107 D HN 0.523 nan 8.370 nan 0.000 0.447 108 N N 0.718 119.384 118.700 -0.057 0.000 2.597 108 N HA 0.055 4.796 4.740 0.002 0.000 0.269 108 N C -0.103 175.366 175.510 -0.067 0.000 1.204 108 N CA -0.221 52.796 53.050 -0.056 0.000 0.947 108 N CB 0.281 38.745 38.487 -0.038 0.000 1.258 108 N HN 0.357 nan 8.380 nan 0.000 0.508 109 Q N -1.451 118.288 119.800 -0.101 0.000 2.565 109 Q HA 0.443 4.785 4.340 0.002 0.000 0.294 109 Q C -0.992 174.896 176.000 -0.187 0.000 1.005 109 Q CA -1.076 54.661 55.803 -0.109 0.000 0.771 109 Q CB 1.171 29.859 28.738 -0.083 0.000 1.486 109 Q HN 0.035 nan 8.270 nan 0.000 0.422 110 T N -2.169 112.294 114.554 -0.152 0.000 2.948 110 T HA 0.468 4.819 4.350 0.002 0.000 0.285 110 T C 0.189 174.791 174.700 -0.164 0.000 1.019 110 T CA -0.648 61.334 62.100 -0.197 0.000 1.013 110 T CB 0.416 69.246 68.868 -0.064 0.000 1.117 110 T HN 0.477 nan 8.240 nan 0.000 0.533 111 F N 0.884 120.888 119.950 0.090 0.000 2.407 111 F HA 0.284 4.812 4.527 0.001 0.000 0.299 111 F C 2.200 178.145 175.800 0.242 0.000 1.097 111 F CA 0.773 58.890 58.000 0.195 0.000 1.422 111 F CB -0.765 38.458 39.000 0.372 0.000 1.067 111 F HN 1.054 nan 8.300 nan 0.000 0.539 112 G N 0.476 109.472 108.800 0.326 0.000 2.203 112 G HA2 -0.220 3.741 3.960 0.002 0.000 0.231 112 G HA3 -0.220 3.741 3.960 0.002 0.000 0.231 112 G C -0.243 174.723 174.900 0.111 0.000 1.058 112 G CA 0.005 45.283 45.100 0.297 0.000 0.781 112 G HN 0.478 nan 8.290 nan 0.000 0.496 113 F N -2.099 117.790 119.950 -0.102 0.000 2.668 113 F HA 0.893 5.421 4.527 0.002 0.000 0.309 113 F C -0.828 174.908 175.800 -0.107 0.000 1.117 113 F CA -1.931 55.955 58.000 -0.190 0.000 0.951 113 F CB 1.213 40.161 39.000 -0.087 0.000 1.323 113 F HN -0.020 nan 8.300 nan 0.000 0.451 114 E N 2.871 123.030 120.200 -0.068 0.000 2.256 114 E HA 0.576 4.927 4.350 0.002 0.000 0.267 114 E C -0.683 175.942 176.600 0.041 0.000 0.892 114 E CA -0.597 55.750 56.400 -0.089 0.000 0.775 114 E CB 2.829 32.517 29.700 -0.021 0.000 1.207 114 E HN 0.857 nan 8.360 nan 0.000 0.420 115 I N -1.669 118.896 120.570 -0.009 0.000 2.863 115 I HA 0.595 4.766 4.170 0.002 0.000 0.311 115 I C -0.461 175.623 176.117 -0.055 0.000 1.026 115 I CA -0.902 60.374 61.300 -0.040 0.000 1.077 115 I CB 2.073 40.021 38.000 -0.086 0.000 1.262 115 I HN 0.253 nan 8.210 nan 0.000 0.461 116 Q N 2.257 121.873 119.800 -0.307 0.000 2.271 116 Q HA 0.415 4.756 4.340 0.002 0.000 0.268 116 Q C -1.648 174.176 176.000 -0.293 0.000 1.021 116 Q CA -0.555 55.047 55.803 -0.335 0.000 0.802 116 Q CB 2.412 30.738 28.738 -0.686 0.000 1.282 116 Q HN 0.848 nan 8.270 nan 0.000 0.431 117 T N 3.626 118.181 114.554 0.002 0.000 2.744 117 T HA 0.316 4.667 4.350 0.002 0.000 0.291 117 T C -1.370 173.430 174.700 0.167 0.000 0.957 117 T CA -0.131 62.017 62.100 0.079 0.000 1.002 117 T CB 0.188 69.116 68.868 0.100 0.000 0.919 117 T HN 0.391 nan 8.240 nan 0.000 0.468 118 Y N 2.012 122.375 120.300 0.104 0.000 2.364 118 Y HA 0.577 5.128 4.550 0.002 0.000 0.340 118 Y C 0.281 176.248 175.900 0.111 0.000 0.975 118 Y CA -1.127 57.063 58.100 0.151 0.000 1.089 118 Y CB 1.362 40.011 38.460 0.315 0.000 1.192 118 Y HN 0.732 nan 8.280 nan 0.000 0.454 119 G N 6.944 115.392 108.800 -0.587 0.000 2.338 119 G HA2 0.440 4.401 3.960 0.002 0.000 0.295 119 G HA3 0.440 4.401 3.960 0.002 0.000 0.295 119 G C -0.584 174.007 174.900 -0.516 0.000 1.132 119 G CA -0.505 44.347 45.100 -0.413 0.000 0.922 119 G HN 0.714 nan 8.290 nan 0.000 0.427 129 E N 1.333 121.535 120.200 0.004 0.000 3.498 129 E HA -0.213 4.138 4.350 0.002 0.000 0.395 129 E C 0.342 176.938 176.600 -0.007 0.000 1.577 129 E CA 1.907 58.301 56.400 -0.010 0.000 1.700 129 E CB -0.625 29.072 29.700 -0.005 0.000 1.647 129 E HN 0.933 nan 8.360 nan 0.000 0.442 130 M N 1.298 120.899 119.600 0.002 0.000 2.188 130 M HA 0.268 4.749 4.480 0.002 0.000 0.354 130 M C -0.005 176.331 176.300 0.060 0.000 1.342 130 M CA 0.002 55.315 55.300 0.021 0.000 1.117 130 M CB 0.361 32.972 32.600 0.018 0.000 1.670 130 M HN 0.195 nan 8.290 nan 0.000 0.466 131 V N 2.763 122.745 119.914 0.114 0.000 2.735 131 V HA 0.565 4.686 4.120 0.002 0.000 0.310 131 V C -0.007 176.206 176.094 0.198 0.000 1.061 131 V CA -0.730 61.661 62.300 0.152 0.000 0.913 131 V CB 2.377 34.316 31.823 0.192 0.000 1.005 131 V HN 0.864 nan 8.190 nan 0.000 0.428 132 T N 5.309 119.953 114.554 0.151 0.000 2.797 132 T HA 0.757 5.108 4.350 0.002 0.000 0.279 132 T C -0.663 174.139 174.700 0.170 0.000 0.991 132 T CA -0.172 61.989 62.100 0.101 0.000 0.979 132 T CB 0.843 69.729 68.868 0.030 0.000 0.943 132 T HN 0.568 nan 8.240 nan 0.000 0.444 133 F N 0.254 120.251 119.950 0.078 0.000 2.640 133 F HA 0.830 5.358 4.527 0.001 0.000 0.324 133 F C -0.849 174.991 175.800 0.065 0.000 1.077 133 F CA -1.690 56.341 58.000 0.052 0.000 0.965 133 F CB 0.519 39.542 39.000 0.038 0.000 1.351 133 F HN 0.186 nan 8.300 nan 0.000 0.487 134 V N 2.744 122.845 119.914 0.312 0.000 2.415 134 V HA 0.359 4.480 4.120 0.002 0.000 0.267 134 V C 0.997 177.268 176.094 0.294 0.000 1.042 134 V CA 0.483 62.905 62.300 0.203 0.000 1.000 134 V CB -0.174 31.723 31.823 0.122 0.000 1.015 134 V HN 1.076 nan 8.190 nan 0.000 0.478 135 A N 5.556 128.432 122.820 0.094 0.000 1.930 135 A HA 0.138 4.460 4.320 0.002 0.000 0.215 135 A C 1.205 178.877 177.584 0.147 0.000 1.176 135 A CA 0.848 52.964 52.037 0.131 0.000 0.632 135 A CB 0.134 19.108 19.000 -0.044 0.000 0.819 135 A HN 0.728 nan 8.150 nan 0.000 0.445 136 R N -1.839 118.720 120.500 0.098 0.000 2.629 136 R HA 0.534 4.875 4.340 0.002 0.000 0.266 136 R C -2.541 173.756 176.300 -0.005 0.000 1.051 136 R CA -0.409 55.723 56.100 0.052 0.000 0.895 136 R CB 1.701 32.024 30.300 0.039 0.000 1.246 136 R HN 0.013 nan 8.270 nan 0.000 0.459 137 V N 4.209 124.109 119.914 -0.024 0.000 2.525 137 V HA 0.381 4.502 4.120 0.002 0.000 0.299 137 V C -0.622 175.459 176.094 -0.022 0.000 1.034 137 V CA -0.943 61.330 62.300 -0.044 0.000 0.863 137 V CB 1.580 33.419 31.823 0.027 0.000 0.999 137 V HN 0.744 nan 8.190 nan 0.000 0.423 138 H N 2.518 121.658 119.070 0.117 0.000 2.629 138 H HA 0.315 4.871 4.556 0.002 0.000 0.357 138 H C 0.308 175.679 175.328 0.070 0.000 1.121 138 H CA -0.361 55.736 56.048 0.082 0.000 1.406 138 H CB 0.942 30.748 29.762 0.074 0.000 1.456 138 H HN 0.526 nan 8.280 nan 0.000 0.579 139 E N 0.982 121.296 120.200 0.190 0.000 2.414 139 E HA -0.040 4.311 4.350 0.002 0.000 0.263 139 E C 0.369 177.031 176.600 0.104 0.000 1.000 139 E CA 0.234 56.702 56.400 0.113 0.000 0.914 139 E CB 0.500 30.248 29.700 0.080 0.000 0.948 139 E HN 0.728 nan 8.360 nan 0.000 0.444 140 S N 0.207 115.956 115.700 0.081 0.000 3.261 140 S HA -0.207 4.264 4.470 0.002 0.000 0.287 140 S C 0.453 175.104 174.600 0.085 0.000 1.281 140 S CA 1.174 59.416 58.200 0.069 0.000 1.053 140 S CB -1.740 61.492 63.200 0.053 0.000 1.251 140 S HN 0.671 nan 8.310 nan 0.000 0.659 141 S N 0.791 116.561 115.700 0.117 0.000 2.652 141 S HA 0.574 5.046 4.470 0.002 0.000 0.270 141 S C -1.505 173.174 174.600 0.132 0.000 1.243 141 S CA -1.322 56.963 58.200 0.142 0.000 0.999 141 S CB 1.097 64.419 63.200 0.203 0.000 0.973 141 S HN -0.019 nan 8.310 nan 0.000 0.544 142 P HA -0.013 nan 4.420 nan 0.000 0.216 142 P C 1.580 178.971 177.300 0.152 0.000 1.150 142 P CA 1.862 65.068 63.100 0.177 0.000 0.837 142 P CB -0.238 31.630 31.700 0.279 0.000 0.786 143 A N -0.254 122.674 122.820 0.181 0.000 1.902 143 A HA -0.279 4.042 4.320 0.002 0.000 0.217 143 A C 2.400 179.991 177.584 0.012 0.000 1.181 143 A CA 1.836 53.908 52.037 0.058 0.000 0.623 143 A CB -1.458 17.607 19.000 0.108 0.000 0.818 143 A HN 0.193 nan 8.150 nan 0.000 0.443 144 Q N -1.005 118.828 119.800 0.055 0.000 2.084 144 Q HA -0.168 4.173 4.340 0.002 0.000 0.202 144 Q C 1.989 178.006 176.000 0.028 0.000 0.978 144 Q CA 1.637 57.463 55.803 0.038 0.000 0.844 144 Q CB -0.240 28.535 28.738 0.060 0.000 0.898 144 Q HN 0.504 nan 8.270 nan 0.000 0.426 145 L N 0.601 121.849 121.223 0.041 0.000 2.079 145 L HA -0.078 4.263 4.340 0.002 0.000 0.210 145 L C 2.067 178.946 176.870 0.015 0.000 1.081 145 L CA 2.145 57.004 54.840 0.033 0.000 0.752 145 L CB -0.704 41.382 42.059 0.045 0.000 0.896 145 L HN 0.267 nan 8.230 nan 0.000 0.433 146 A N -1.350 121.473 122.820 0.004 0.000 2.167 146 A HA 0.348 4.669 4.320 0.002 0.000 0.214 146 A C 1.779 179.337 177.584 -0.043 0.000 1.151 146 A CA 0.795 52.817 52.037 -0.026 0.000 0.735 146 A CB -0.784 18.183 19.000 -0.055 0.000 0.802 146 A HN 0.853 nan 8.150 nan 0.000 0.467 147 G N -1.948 106.834 108.800 -0.031 0.000 2.157 147 G HA2 -0.156 3.805 3.960 0.002 0.000 0.239 147 G HA3 -0.156 3.805 3.960 0.002 0.000 0.239 147 G C 0.045 174.915 174.900 -0.050 0.000 0.982 147 G CA 0.094 45.177 45.100 -0.028 0.000 0.650 147 G HN 0.738 nan 8.290 nan 0.000 0.527 148 L N 2.373 123.542 121.223 -0.091 0.000 2.499 148 L HA 0.571 4.912 4.340 0.002 0.000 0.273 148 L C 0.392 177.224 176.870 -0.064 0.000 1.195 148 L CA 0.996 55.754 54.840 -0.136 0.000 0.882 148 L CB 0.686 42.586 42.059 -0.265 0.000 1.133 148 L HN 0.172 nan 8.230 nan 0.000 0.483 149 T N 6.565 121.096 114.554 -0.038 0.000 2.841 149 T HA 0.433 4.784 4.350 0.002 0.000 0.285 149 T C -2.571 172.151 174.700 0.037 0.000 0.991 149 T CA -1.159 60.948 62.100 0.011 0.000 0.966 149 T CB 1.643 70.534 68.868 0.038 0.000 0.962 149 T HN 0.382 nan 8.240 nan 0.000 0.438 150 P HA 0.239 nan 4.420 nan 0.000 0.262 150 P C 1.082 178.435 177.300 0.088 0.000 1.182 150 P CA 1.091 64.250 63.100 0.099 0.000 0.761 150 P CB 0.324 32.075 31.700 0.086 0.000 0.795 151 G N 1.962 110.848 108.800 0.144 0.000 2.234 151 G HA2 -0.180 3.781 3.960 0.002 0.000 0.235 151 G HA3 -0.180 3.781 3.960 0.002 0.000 0.235 151 G C -0.091 174.811 174.900 0.004 0.000 0.997 151 G CA -0.361 44.729 45.100 -0.016 0.000 0.623 151 G HN 0.499 nan 8.290 nan 0.000 0.514 152 D N 1.709 122.159 120.400 0.083 0.000 2.350 152 D HA 0.505 5.146 4.640 0.002 0.000 0.249 152 D C 0.634 177.001 176.300 0.112 0.000 1.119 152 D CA 0.490 54.531 54.000 0.068 0.000 0.886 152 D CB 1.075 41.894 40.800 0.032 0.000 1.195 152 D HN 0.090 nan 8.370 nan 0.000 0.437 153 T N 2.264 116.868 114.554 0.083 0.000 2.851 153 T HA 0.275 4.626 4.350 0.002 0.000 0.298 153 T C 0.798 175.533 174.700 0.058 0.000 0.977 153 T CA -0.328 61.842 62.100 0.116 0.000 1.126 153 T CB 0.326 69.245 68.868 0.084 0.000 0.916 153 T HN 0.148 nan 8.240 nan 0.000 0.529 154 I N 2.998 123.608 120.570 0.067 0.000 2.337 154 I HA 0.244 4.415 4.170 0.002 0.000 0.291 154 I C 1.239 177.360 176.117 0.006 0.000 1.046 154 I CA -0.408 60.898 61.300 0.010 0.000 1.324 154 I CB 1.103 39.107 38.000 0.007 0.000 1.409 154 I HN 0.782 nan 8.210 nan 0.000 0.494 155 A N 4.957 127.766 122.820 -0.020 0.000 1.943 155 A HA 0.136 4.457 4.320 0.002 0.000 0.213 155 A C 0.884 178.455 177.584 -0.021 0.000 1.181 155 A CA 0.880 52.907 52.037 -0.017 0.000 0.653 155 A CB 0.086 19.068 19.000 -0.030 0.000 0.833 155 A HN 0.709 nan 8.150 nan 0.000 0.451 156 S N -2.284 113.395 115.700 -0.035 0.000 2.596 156 S HA 0.632 5.103 4.470 0.002 0.000 0.270 156 S C -1.373 173.199 174.600 -0.046 0.000 1.155 156 S CA -0.551 57.628 58.200 -0.035 0.000 0.827 156 S CB 1.646 64.825 63.200 -0.035 0.000 1.130 156 S HN 0.496 nan 8.310 nan 0.000 0.467 157 V N 2.438 122.328 119.914 -0.039 0.000 2.569 157 V HA 0.521 4.642 4.120 0.002 0.000 0.301 157 V C -0.580 175.492 176.094 -0.038 0.000 1.044 157 V CA -0.855 61.418 62.300 -0.046 0.000 0.874 157 V CB 1.114 32.919 31.823 -0.029 0.000 1.002 157 V HN 1.039 nan 8.190 nan 0.000 0.424 158 N N 3.765 122.436 118.700 -0.048 0.000 2.727 158 N HA -0.214 4.528 4.740 0.002 0.000 0.249 158 N C 1.207 176.701 175.510 -0.026 0.000 1.048 158 N CA 1.762 54.791 53.050 -0.035 0.000 0.714 158 N CB -0.987 37.487 38.487 -0.021 0.000 0.959 158 N HN 1.639 nan 8.380 nan 0.000 0.544 159 G N -2.113 106.669 108.800 -0.031 0.000 2.184 159 G HA2 -0.316 3.645 3.960 0.002 0.000 0.264 159 G HA3 -0.316 3.645 3.960 0.002 0.000 0.264 159 G C -0.116 174.772 174.900 -0.020 0.000 0.975 159 G CA 0.475 45.560 45.100 -0.025 0.000 0.642 159 G HN 0.538 nan 8.290 nan 0.000 0.536 160 L N 1.314 122.526 121.223 -0.019 0.000 2.272 160 L HA 0.645 4.986 4.340 0.002 0.000 0.289 160 L C 0.164 177.025 176.870 -0.015 0.000 1.032 160 L CA -1.491 53.341 54.840 -0.014 0.000 0.810 160 L CB 1.236 43.288 42.059 -0.011 0.000 1.205 160 L HN 0.178 nan 8.230 nan 0.000 0.422 161 N N 3.534 122.228 118.700 -0.011 0.000 2.452 161 N HA -0.006 4.735 4.740 0.002 0.000 0.266 161 N C 0.658 176.165 175.510 -0.005 0.000 1.209 161 N CA 0.281 53.326 53.050 -0.009 0.000 0.929 161 N CB 1.282 39.765 38.487 -0.006 0.000 1.063 161 N HN 0.571 nan 8.380 nan 0.000 0.472 162 V N 1.401 121.313 119.914 -0.003 0.000 3.596 162 V HA 0.102 4.223 4.120 0.002 0.000 0.289 162 V C 1.731 177.831 176.094 0.010 0.000 1.336 162 V CA 0.353 62.654 62.300 0.001 0.000 1.137 162 V CB -0.799 31.024 31.823 -0.001 0.000 0.966 162 V HN 0.724 nan 8.190 nan 0.000 0.428 163 E N 2.761 122.967 120.200 0.011 0.000 2.110 163 E HA -0.260 4.091 4.350 0.002 0.000 0.225 163 E C 1.700 178.310 176.600 0.017 0.000 1.063 163 E CA 2.353 58.763 56.400 0.017 0.000 0.906 163 E CB -0.664 29.043 29.700 0.012 0.000 0.795 163 E HN 0.670 nan 8.360 nan 0.000 0.479 164 G N 0.492 109.299 108.800 0.012 0.000 3.562 164 G HA2 0.336 4.298 3.960 0.002 0.000 0.279 164 G HA3 0.336 4.298 3.960 0.002 0.000 0.279 164 G C -0.082 174.824 174.900 0.011 0.000 1.314 164 G CA -0.334 44.773 45.100 0.011 0.000 1.189 164 G HN 0.124 nan 8.290 nan 0.000 0.562 165 I N 0.264 120.842 120.570 0.013 0.000 2.569 165 I HA 0.506 4.677 4.170 0.002 0.000 0.296 165 I C -0.228 175.900 176.117 0.019 0.000 1.028 165 I CA -1.270 60.037 61.300 0.012 0.000 1.082 165 I CB 2.058 40.061 38.000 0.005 0.000 1.264 165 I HN -0.079 nan 8.210 nan 0.000 0.429 166 R N 2.550 123.064 120.500 0.024 0.000 2.553 166 R HA 0.253 4.594 4.340 0.002 0.000 0.263 166 R C 1.226 177.561 176.300 0.059 0.000 1.066 166 R CA -0.671 55.456 56.100 0.046 0.000 1.135 166 R CB 0.181 30.510 30.300 0.048 0.000 1.148 166 R HN 0.636 nan 8.270 nan 0.000 0.558 167 H N 1.711 120.773 119.070 -0.012 0.000 2.255 167 H HA -0.221 4.336 4.556 0.002 0.000 0.290 167 H C 1.815 177.133 175.328 -0.018 0.000 1.087 167 H CA 2.756 58.792 56.048 -0.021 0.000 1.213 167 H CB 0.277 30.020 29.762 -0.030 0.000 1.349 167 H HN 0.395 nan 8.280 nan 0.000 0.487 168 R N 0.552 121.158 120.500 0.176 0.000 2.091 168 R HA -0.142 4.199 4.340 0.002 0.000 0.238 168 R C 2.551 178.861 176.300 0.016 0.000 1.136 168 R CA 1.860 58.021 56.100 0.102 0.000 0.959 168 R CB -0.216 30.139 30.300 0.092 0.000 0.856 168 R HN 0.516 nan 8.270 nan 0.000 0.437 169 E N 0.238 120.444 120.200 0.011 0.000 2.110 169 E HA -0.182 4.169 4.350 0.002 0.000 0.193 169 E C 1.907 178.494 176.600 -0.021 0.000 0.988 169 E CA 1.312 57.711 56.400 -0.001 0.000 0.804 169 E CB -0.037 29.666 29.700 0.004 0.000 0.745 169 E HN 0.437 nan 8.360 nan 0.000 0.458 170 I N 0.231 120.772 120.570 -0.048 0.000 2.252 170 I HA -0.219 3.952 4.170 0.002 0.000 0.245 170 I C 2.292 178.361 176.117 -0.080 0.000 1.102 170 I CA 0.515 61.777 61.300 -0.064 0.000 1.385 170 I CB -0.078 37.867 38.000 -0.091 0.000 1.064 170 I HN 0.057 nan 8.210 nan 0.000 0.414 171 V N 0.781 120.614 119.914 -0.135 0.000 2.407 171 V HA -0.283 3.838 4.120 0.002 0.000 0.248 171 V C 2.029 178.099 176.094 -0.040 0.000 1.055 171 V CA 1.861 64.090 62.300 -0.119 0.000 1.049 171 V CB -0.649 31.093 31.823 -0.135 0.000 0.662 171 V HN 0.390 nan 8.190 nan 0.000 0.455 172 D N 0.046 120.432 120.400 -0.022 0.000 2.117 172 D HA -0.108 4.533 4.640 0.002 0.000 0.197 172 D C 2.073 178.378 176.300 0.009 0.000 0.987 172 D CA 1.282 55.282 54.000 -0.001 0.000 0.829 172 D CB -0.175 40.626 40.800 0.002 0.000 0.961 172 D HN 0.386 nan 8.370 nan 0.000 0.460 173 I N 0.618 121.190 120.570 0.004 0.000 2.226 173 I HA -0.240 3.931 4.170 0.002 0.000 0.245 173 I C 2.340 178.478 176.117 0.034 0.000 1.100 173 I CA 0.761 62.069 61.300 0.013 0.000 1.374 173 I CB -0.158 37.844 38.000 0.003 0.000 1.057 173 I HN -0.019 nan 8.210 nan 0.000 0.413 174 I N 0.704 121.297 120.570 0.039 0.000 2.226 174 I HA -0.322 3.849 4.170 0.002 0.000 0.245 174 I C 2.637 178.842 176.117 0.146 0.000 1.100 174 I CA 1.462 62.820 61.300 0.096 0.000 1.374 174 I CB -0.400 37.657 38.000 0.094 0.000 1.057 174 I HN 0.204 nan 8.210 nan 0.000 0.413 175 K N 1.444 121.893 120.400 0.083 0.000 2.057 175 K HA -0.156 4.165 4.320 0.002 0.000 0.207 175 K C 2.146 178.788 176.600 0.070 0.000 1.049 175 K CA 1.437 57.767 56.287 0.071 0.000 0.931 175 K CB -0.107 32.409 32.500 0.027 0.000 0.714 175 K HN 0.284 nan 8.250 nan 0.000 0.440 176 A N 0.228 123.082 122.820 0.056 0.000 2.067 176 A HA -0.097 4.224 4.320 0.002 0.000 0.219 176 A C 2.044 179.666 177.584 0.064 0.000 1.158 176 A CA 1.671 53.736 52.037 0.047 0.000 0.661 176 A CB -0.577 18.442 19.000 0.031 0.000 0.801 176 A HN 0.391 nan 8.150 nan 0.000 0.452 177 S N -1.522 114.235 115.700 0.095 0.000 2.469 177 S HA 0.257 4.728 4.470 0.002 0.000 0.238 177 S C 1.397 176.085 174.600 0.146 0.000 0.998 177 S CA 1.574 59.843 58.200 0.114 0.000 0.957 177 S CB -0.678 62.596 63.200 0.125 0.000 0.764 177 S HN 1.763 nan 8.310 nan 0.000 0.514 178 G N 1.481 110.367 108.800 0.143 0.000 2.509 178 G HA2 -0.292 3.669 3.960 0.002 0.000 0.259 178 G HA3 -0.292 3.669 3.960 0.002 0.000 0.259 178 G C 0.220 175.211 174.900 0.151 0.000 1.169 178 G CA 0.213 45.376 45.100 0.105 0.000 0.953 178 G HN 0.435 nan 8.290 nan 0.000 0.563 179 N N 0.064 118.834 118.700 0.116 0.000 2.398 179 N HA 0.231 4.972 4.740 0.002 0.000 0.188 179 N C 0.277 175.975 175.510 0.313 0.000 1.122 179 N CA 1.068 54.188 53.050 0.117 0.000 0.866 179 N CB 0.682 39.194 38.487 0.043 0.000 0.970 179 N HN 0.481 nan 8.380 nan 0.000 0.462 180 V N 1.507 121.604 119.914 0.306 0.000 2.588 180 V HA 0.454 4.575 4.120 0.002 0.000 0.304 180 V C -0.818 175.352 176.094 0.126 0.000 1.042 180 V CA -0.950 61.480 62.300 0.216 0.000 0.877 180 V CB 2.485 34.369 31.823 0.102 0.000 0.996 180 V HN -0.076 nan 8.190 nan 0.000 0.425 181 L N 4.739 125.909 121.223 -0.088 0.000 2.436 181 L HA 0.802 5.143 4.340 0.002 0.000 0.268 181 L C -0.705 176.036 176.870 -0.215 0.000 0.974 181 L CA -0.509 54.176 54.840 -0.258 0.000 0.826 181 L CB 1.908 43.520 42.059 -0.745 0.000 1.291 181 L HN 0.703 nan 8.230 nan 0.000 0.406 182 R N 4.712 125.125 120.500 -0.145 0.000 2.338 182 R HA 0.843 5.184 4.340 0.002 0.000 0.317 182 R C -1.990 174.229 176.300 -0.135 0.000 0.968 182 R CA -0.272 55.755 56.100 -0.121 0.000 0.849 182 R CB 0.754 31.010 30.300 -0.074 0.000 1.128 182 R HN 0.743 nan 8.270 nan 0.000 0.448 183 L N 2.630 123.762 121.223 -0.152 0.000 2.371 183 L HA 0.578 4.919 4.340 0.002 0.000 0.262 183 L C -0.411 176.382 176.870 -0.128 0.000 1.006 183 L CA -0.886 53.863 54.840 -0.152 0.000 0.818 183 L CB 2.680 44.607 42.059 -0.221 0.000 1.354 183 L HN 0.598 nan 8.230 nan 0.000 0.415 184 E N 1.080 121.214 120.200 -0.110 0.000 2.218 184 E HA 0.477 4.828 4.350 0.002 0.000 0.263 184 E C -1.143 175.394 176.600 -0.105 0.000 0.879 184 E CA -0.489 55.849 56.400 -0.103 0.000 0.762 184 E CB 2.510 32.162 29.700 -0.079 0.000 1.166 184 E HN 0.661 nan 8.360 nan 0.000 0.415 185 T N 0.190 114.666 114.554 -0.129 0.000 2.916 185 T HA 0.686 5.037 4.350 0.002 0.000 0.292 185 T C -0.420 174.185 174.700 -0.159 0.000 1.055 185 T CA -0.851 61.177 62.100 -0.121 0.000 1.009 185 T CB 0.970 69.763 68.868 -0.124 0.000 1.118 185 T HN 0.231 nan 8.240 nan 0.000 0.497 186 L N 1.515 122.670 121.223 -0.112 0.000 2.346 186 L HA 0.457 4.798 4.340 0.002 0.000 0.276 186 L C -0.560 176.278 176.870 -0.053 0.000 1.006 186 L CA -1.423 53.346 54.840 -0.118 0.000 0.817 186 L CB 1.517 43.553 42.059 -0.038 0.000 1.272 186 L HN 0.748 nan 8.230 nan 0.000 0.421 187 Y N 1.091 121.380 120.300 -0.018 0.000 2.805 187 Y HA -0.054 4.497 4.550 0.001 0.000 0.331 187 Y C 1.369 177.251 175.900 -0.031 0.000 1.241 187 Y CA 0.079 58.165 58.100 -0.024 0.000 1.546 187 Y CB 0.659 39.105 38.460 -0.023 0.000 1.248 187 Y HN 0.794 nan 8.280 nan 0.000 0.559 188 G N 1.578 110.464 108.800 0.143 0.000 3.044 188 G HA2 0.206 4.168 3.960 0.002 0.000 0.223 188 G HA3 0.206 4.168 3.960 0.002 0.000 0.223 188 G C 0.088 174.986 174.900 -0.004 0.000 1.123 188 G CA 0.586 45.702 45.100 0.026 0.000 0.765 188 G HN 0.632 nan 8.290 nan 0.000 0.546 189 T N 0.000 114.564 114.554 0.017 0.000 3.816 189 T HA 0.000 4.351 4.350 0.002 0.000 0.228 189 T CA 0.000 62.075 62.100 -0.042 0.000 1.349 189 T CB 0.000 68.848 68.868 -0.034 0.000 0.612 189 T HN 0.000 nan 8.240 nan 0.000 0.658