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 2vrf_1_B DATA FIRST_RESID -1 DATA SEQUENCE SMXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXPVRRVRV VKQEAGGLGI SIKGGRENRM PILISKIFPG DATA SEQUENCE LAADQSRALR LGDAILSVNG TDLRQATHDQ AVQALKRAGK EVLLEVKFIR DATA SEQUENCE EVNTVV 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.611 174.600 0.019 0.000 1.055 -1 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 -1 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 113 V N 2.228 122.160 119.914 0.031 0.000 2.655 113 V HA 0.286 4.405 4.120 -0.002 0.000 0.300 113 V C 0.675 176.785 176.094 0.027 0.000 1.044 113 V CA 0.163 62.481 62.300 0.030 0.000 1.095 113 V CB 0.076 31.911 31.823 0.021 0.000 0.952 113 V HN 0.446 nan 8.190 nan 0.000 0.485 114 R N 4.332 124.849 120.500 0.028 0.000 2.740 114 R HA 0.654 4.992 4.340 -0.002 0.000 0.282 114 R C -0.738 175.573 176.300 0.018 0.000 0.969 114 R CA -0.973 55.140 56.100 0.022 0.000 0.918 114 R CB 2.180 32.493 30.300 0.022 0.000 1.175 114 R HN 0.561 nan 8.270 nan 0.000 0.464 115 R N 1.176 121.683 120.500 0.013 0.000 2.312 115 R HA 0.481 4.820 4.340 -0.002 0.000 0.311 115 R C -0.924 175.381 176.300 0.009 0.000 1.004 115 R CA -0.586 55.520 56.100 0.010 0.000 0.902 115 R CB 1.710 32.015 30.300 0.008 0.000 1.073 115 R HN 0.264 nan 8.270 nan 0.000 0.457 116 V N 3.884 123.804 119.914 0.010 0.000 2.623 116 V HA 0.392 4.510 4.120 -0.002 0.000 0.304 116 V C -0.214 175.885 176.094 0.008 0.000 1.054 116 V CA -0.858 61.447 62.300 0.009 0.000 0.882 116 V CB 2.034 33.864 31.823 0.011 0.000 1.002 116 V HN 0.681 nan 8.190 nan 0.000 0.424 117 R N 2.432 122.936 120.500 0.007 0.000 2.407 117 R HA 0.821 5.159 4.340 -0.002 0.000 0.303 117 R C -1.401 174.903 176.300 0.007 0.000 0.981 117 R CA -0.496 55.608 56.100 0.006 0.000 0.905 117 R CB 2.104 32.407 30.300 0.005 0.000 1.099 117 R HN 0.523 nan 8.270 nan 0.000 0.459 118 V N 3.839 123.757 119.914 0.008 0.000 2.638 118 V HA 0.279 4.397 4.120 -0.002 0.000 0.306 118 V C -0.432 175.666 176.094 0.007 0.000 1.052 118 V CA -0.848 61.458 62.300 0.010 0.000 0.885 118 V CB 2.213 34.044 31.823 0.014 0.000 0.999 118 V HN 0.442 nan 8.190 nan 0.000 0.424 119 V N 5.194 125.111 119.914 0.006 0.000 2.350 119 V HA 0.336 4.454 4.120 -0.002 0.000 0.276 119 V C 0.443 176.540 176.094 0.004 0.000 1.028 119 V CA -0.903 61.399 62.300 0.004 0.000 0.860 119 V CB 1.078 32.903 31.823 0.003 0.000 0.990 119 V HN 0.806 nan 8.190 nan 0.000 0.453 120 K N 3.643 124.045 120.400 0.003 0.000 2.414 120 K HA 0.200 4.519 4.320 -0.002 0.000 0.272 120 K C 0.339 176.938 176.600 -0.002 0.000 0.993 120 K CA -0.142 56.145 56.287 0.001 0.000 0.964 120 K CB 0.725 33.224 32.500 -0.002 0.000 0.925 120 K HN 0.646 nan 8.250 nan 0.000 0.487 121 Q N 1.161 120.958 119.800 -0.005 0.000 2.526 121 Q HA -0.043 4.296 4.340 -0.002 0.000 0.207 121 Q C 0.566 176.560 176.000 -0.010 0.000 1.078 121 Q CA -0.050 55.749 55.803 -0.007 0.000 1.041 121 Q CB 0.512 29.244 28.738 -0.010 0.000 1.228 121 Q HN 0.426 nan 8.270 nan 0.000 0.603 122 E N -0.500 119.693 120.200 -0.011 0.000 2.427 122 E HA 0.070 4.419 4.350 -0.002 0.000 0.196 122 E C -0.442 176.149 176.600 -0.016 0.000 1.028 122 E CA 0.456 56.849 56.400 -0.012 0.000 0.864 122 E CB 0.376 30.070 29.700 -0.010 0.000 0.813 122 E HN 0.468 nan 8.360 nan 0.000 0.514 123 A N -1.899 120.908 122.820 -0.021 0.000 2.552 123 A HA 0.677 4.995 4.320 -0.002 0.000 0.288 123 A C 0.824 178.384 177.584 -0.040 0.000 1.193 123 A CA -0.376 51.644 52.037 -0.029 0.000 0.713 123 A CB 0.659 19.641 19.000 -0.031 0.000 1.305 123 A HN 0.246 nan 8.150 nan 0.000 0.424 124 G N -1.532 107.235 108.800 -0.056 0.000 2.184 124 G HA2 0.209 4.168 3.960 -0.002 0.000 0.264 124 G HA3 0.209 4.168 3.960 -0.002 0.000 0.264 124 G C 1.895 176.753 174.900 -0.069 0.000 0.975 124 G CA 1.143 46.193 45.100 -0.085 0.000 0.642 124 G HN 2.959 nan 8.290 nan 0.000 0.536 125 G N -0.441 108.335 108.800 -0.040 0.000 2.582 125 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.288 125 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.288 125 G C 1.045 175.941 174.900 -0.006 0.000 1.247 125 G CA 0.691 45.778 45.100 -0.022 0.000 0.972 125 G HN 1.211 nan 8.290 nan 0.000 0.557 126 L N 1.864 123.093 121.223 0.010 0.000 2.395 126 L HA 0.315 4.654 4.340 -0.002 0.000 0.218 126 L C 2.369 179.273 176.870 0.057 0.000 1.130 126 L CA 1.128 55.986 54.840 0.030 0.000 0.826 126 L CB -0.554 41.527 42.059 0.036 0.000 0.941 126 L HN 2.049 nan 8.230 nan 0.000 0.451 127 G N 1.540 110.377 108.800 0.061 0.000 2.198 127 G HA2 -0.271 3.687 3.960 -0.002 0.000 0.257 127 G HA3 -0.271 3.687 3.960 -0.002 0.000 0.257 127 G C 0.064 175.182 174.900 0.363 0.000 1.042 127 G CA 0.563 45.745 45.100 0.137 0.000 0.791 127 G HN 0.481 nan 8.290 nan 0.000 0.502 128 I N -3.609 117.142 120.570 0.302 0.000 3.042 128 I HA 0.897 5.065 4.170 -0.002 0.000 0.310 128 I C -0.058 176.247 176.117 0.314 0.000 1.117 128 I CA -1.349 60.120 61.300 0.281 0.000 1.003 128 I CB 2.214 40.289 38.000 0.125 0.000 1.228 128 I HN -0.029 nan 8.210 nan 0.000 0.443 129 S N 3.389 119.206 115.700 0.196 0.000 2.509 129 S HA 0.717 5.185 4.470 -0.002 0.000 0.297 129 S C -0.283 174.375 174.600 0.096 0.000 1.118 129 S CA -0.675 57.623 58.200 0.163 0.000 1.074 129 S CB 1.401 64.671 63.200 0.117 0.000 1.038 129 S HN 0.608 nan 8.310 nan 0.000 0.498 130 I N 0.670 121.302 120.570 0.105 0.000 2.648 130 I HA 0.771 4.940 4.170 -0.002 0.000 0.304 130 I C -0.524 175.714 176.117 0.203 0.000 1.009 130 I CA -0.986 60.373 61.300 0.098 0.000 1.114 130 I CB 1.667 39.684 38.000 0.028 0.000 1.293 130 I HN 0.579 nan 8.210 nan 0.000 0.449 131 K N 3.063 123.567 120.400 0.173 0.000 2.378 131 K HA 0.965 5.284 4.320 -0.002 0.000 0.244 131 K C -0.039 176.675 176.600 0.190 0.000 1.039 131 K CA -0.467 55.939 56.287 0.198 0.000 0.863 131 K CB 1.912 34.458 32.500 0.076 0.000 1.326 131 K HN 1.215 nan 8.250 nan 0.000 0.460 132 G N -0.906 107.990 108.800 0.160 0.000 2.472 132 G HA2 0.305 4.263 3.960 -0.002 0.000 0.205 132 G HA3 0.305 4.263 3.960 -0.002 0.000 0.205 132 G C 0.040 175.046 174.900 0.176 0.000 1.270 132 G CA -0.147 45.024 45.100 0.119 0.000 0.974 132 G HN 1.845 nan 8.290 nan 0.000 0.542 133 G N -1.779 107.082 108.800 0.103 0.000 2.428 133 G HA2 0.452 4.410 3.960 -0.002 0.000 0.681 133 G HA3 0.452 4.410 3.960 -0.002 0.000 0.681 133 G C 0.500 175.431 174.900 0.051 0.000 1.340 133 G CA 0.645 45.798 45.100 0.089 0.000 0.915 133 G HN 1.575 nan 8.290 nan 0.000 0.645 134 R N 0.467 120.990 120.500 0.039 0.000 2.117 134 R HA -0.167 4.172 4.340 -0.002 0.000 0.243 134 R C 2.598 178.910 176.300 0.021 0.000 1.143 134 R CA 2.391 58.506 56.100 0.024 0.000 0.968 134 R CB -0.256 30.055 30.300 0.019 0.000 0.863 134 R HN 0.748 nan 8.270 nan 0.000 0.444 135 E N 0.180 120.396 120.200 0.027 0.000 2.160 135 E HA -0.207 4.141 4.350 -0.002 0.000 0.195 135 E C 0.490 177.095 176.600 0.009 0.000 0.991 135 E CA 1.224 57.635 56.400 0.017 0.000 0.810 135 E CB -0.436 29.275 29.700 0.019 0.000 0.742 135 E HN 0.434 nan 8.360 nan 0.000 0.466 136 N N 1.031 119.738 118.700 0.011 0.000 2.314 136 N HA 0.040 4.779 4.740 -0.002 0.000 0.200 136 N C -0.281 175.231 175.510 0.003 0.000 1.135 136 N CA -0.030 53.022 53.050 0.003 0.000 0.835 136 N CB 0.212 38.698 38.487 -0.001 0.000 0.989 136 N HN 0.075 nan 8.380 nan 0.000 0.478 137 R N 0.101 120.605 120.500 0.006 0.000 3.322 137 R HA -0.161 4.178 4.340 -0.002 0.000 0.253 137 R C -0.434 175.867 176.300 0.002 0.000 0.987 137 R CA 0.752 56.854 56.100 0.003 0.000 0.666 137 R CB -2.079 28.221 30.300 -0.001 0.000 1.072 137 R HN 0.401 nan 8.270 nan 0.000 0.447 138 M N -0.714 118.891 119.600 0.008 0.000 2.550 138 M HA 0.438 4.917 4.480 -0.002 0.000 0.292 138 M C -2.286 174.022 176.300 0.013 0.000 1.221 138 M CA -2.087 53.217 55.300 0.007 0.000 0.873 138 M CB 2.929 35.536 32.600 0.011 0.000 1.727 138 M HN -0.253 nan 8.290 nan 0.000 0.459 139 P HA 0.190 nan 4.420 nan 0.000 0.274 139 P C -0.925 176.389 177.300 0.023 0.000 1.256 139 P CA -0.462 62.644 63.100 0.009 0.000 0.795 139 P CB 0.395 32.093 31.700 -0.003 0.000 1.038 140 I N 1.683 122.265 120.570 0.020 0.000 2.436 140 I HA 0.123 4.292 4.170 -0.002 0.000 0.289 140 I C 0.263 176.394 176.117 0.024 0.000 1.083 140 I CA 0.409 61.724 61.300 0.025 0.000 1.372 140 I CB -1.110 36.889 38.000 -0.002 0.000 1.408 140 I HN 0.186 nan 8.210 nan 0.000 0.516 141 L N 7.045 128.290 121.223 0.036 0.000 2.334 141 L HA 0.535 4.874 4.340 -0.002 0.000 0.276 141 L C 0.114 177.009 176.870 0.041 0.000 1.014 141 L CA -0.814 54.045 54.840 0.032 0.000 0.815 141 L CB 2.284 44.356 42.059 0.022 0.000 1.268 141 L HN 0.333 nan 8.230 nan 0.000 0.428 142 I N 1.678 122.273 120.570 0.043 0.000 2.436 142 I HA -0.009 4.159 4.170 -0.002 0.000 0.289 142 I C 1.072 177.208 176.117 0.031 0.000 1.083 142 I CA 0.342 61.667 61.300 0.042 0.000 1.372 142 I CB 1.226 39.254 38.000 0.047 0.000 1.408 142 I HN 0.778 nan 8.210 nan 0.000 0.516 143 S N 4.856 120.568 115.700 0.020 0.000 2.512 143 S HA 0.204 4.673 4.470 -0.002 0.000 0.216 143 S C 0.343 174.911 174.600 -0.053 0.000 1.006 143 S CA -0.278 57.921 58.200 -0.001 0.000 0.915 143 S CB 0.309 63.517 63.200 0.014 0.000 0.824 143 S HN 0.679 nan 8.310 nan 0.000 0.497 144 K N 0.481 120.827 120.400 -0.089 0.000 2.569 144 K HA 0.498 4.816 4.320 -0.002 0.000 0.259 144 K C -2.167 174.306 176.600 -0.211 0.000 0.932 144 K CA -0.579 55.575 56.287 -0.222 0.000 0.833 144 K CB 1.465 33.715 32.500 -0.417 0.000 1.340 144 K HN 0.210 nan 8.250 nan 0.000 0.429 145 I N 4.763 125.217 120.570 -0.195 0.000 2.355 145 I HA 0.304 4.473 4.170 -0.002 0.000 0.288 145 I C -0.636 175.401 176.117 -0.134 0.000 0.999 145 I CA -0.804 60.443 61.300 -0.088 0.000 1.163 145 I CB 0.786 38.771 38.000 -0.025 0.000 1.316 145 I HN 0.459 nan 8.210 nan 0.000 0.454 146 F N 7.539 127.496 119.950 0.011 0.000 2.467 146 F HA 0.257 4.783 4.527 -0.002 0.000 0.362 146 F C -1.840 173.964 175.800 0.006 0.000 1.090 146 F CA -1.782 56.223 58.000 0.009 0.000 1.202 146 F CB 0.152 39.157 39.000 0.008 0.000 1.113 146 F HN 0.229 nan 8.300 nan 0.000 0.541 147 P HA 0.184 nan 4.420 nan 0.000 0.271 147 P C 0.695 178.049 177.300 0.089 0.000 1.216 147 P CA 0.554 63.705 63.100 0.086 0.000 0.771 147 P CB 0.918 32.651 31.700 0.054 0.000 0.864 148 G N 1.541 110.378 108.800 0.061 0.000 2.199 148 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.254 148 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.254 148 G C 0.122 175.050 174.900 0.047 0.000 0.982 148 G CA -0.178 44.950 45.100 0.046 0.000 0.632 148 G HN 0.432 nan 8.290 nan 0.000 0.529 149 L N -0.482 120.783 121.223 0.070 0.000 2.567 149 L HA 0.638 4.977 4.340 -0.002 0.000 0.238 149 L C 2.371 179.270 176.870 0.049 0.000 1.168 149 L CA -0.140 54.733 54.840 0.057 0.000 0.817 149 L CB 0.288 42.389 42.059 0.071 0.000 1.409 149 L HN 0.145 nan 8.230 nan 0.000 0.502 150 A N 0.214 123.057 122.820 0.038 0.000 1.877 150 A HA -0.167 4.151 4.320 -0.002 0.000 0.216 150 A C 2.266 179.870 177.584 0.033 0.000 1.186 150 A CA 1.927 53.981 52.037 0.028 0.000 0.620 150 A CB -0.904 18.107 19.000 0.019 0.000 0.822 150 A HN 0.857 nan 8.150 nan 0.000 0.443 151 A N -0.148 122.700 122.820 0.046 0.000 1.908 151 A HA -0.230 4.089 4.320 -0.002 0.000 0.218 151 A C 1.877 179.481 177.584 0.034 0.000 1.181 151 A CA 2.280 54.342 52.037 0.042 0.000 0.627 151 A CB -0.725 18.310 19.000 0.058 0.000 0.818 151 A HN 0.535 nan 8.150 nan 0.000 0.445 152 D N -0.564 119.861 120.400 0.043 0.000 2.097 152 D HA -0.176 4.463 4.640 -0.002 0.000 0.195 152 D C 2.134 178.446 176.300 0.019 0.000 0.989 152 D CA 1.698 55.717 54.000 0.031 0.000 0.827 152 D CB -0.297 40.529 40.800 0.043 0.000 0.966 152 D HN 0.604 nan 8.370 nan 0.000 0.456 153 Q N -0.190 119.623 119.800 0.021 0.000 2.234 153 Q HA -0.147 4.191 4.340 -0.002 0.000 0.206 153 Q C 2.242 178.247 176.000 0.009 0.000 0.980 153 Q CA 1.556 57.367 55.803 0.014 0.000 0.869 153 Q CB -0.247 28.499 28.738 0.014 0.000 0.912 153 Q HN 0.382 nan 8.270 nan 0.000 0.436 154 S N 0.508 116.214 115.700 0.010 0.000 2.400 154 S HA -0.179 4.290 4.470 -0.002 0.000 0.232 154 S C 0.839 175.438 174.600 -0.001 0.000 1.025 154 S CA 0.715 58.918 58.200 0.005 0.000 0.993 154 S CB -0.053 63.151 63.200 0.008 0.000 0.808 154 S HN 0.290 nan 8.310 nan 0.000 0.478 155 R N -0.115 120.384 120.500 -0.002 0.000 3.946 155 R HA -0.189 4.149 4.340 -0.002 0.000 0.329 155 R C 0.771 177.060 176.300 -0.019 0.000 1.209 155 R CA 1.010 57.104 56.100 -0.011 0.000 0.909 155 R CB -2.804 27.489 30.300 -0.012 0.000 1.355 155 R HN 0.782 nan 8.270 nan 0.000 0.539 156 A N -0.390 122.422 122.820 -0.014 0.000 2.508 156 A HA 0.461 4.779 4.320 -0.002 0.000 0.250 156 A C 0.617 178.191 177.584 -0.016 0.000 1.208 156 A CA -0.137 51.890 52.037 -0.016 0.000 0.960 156 A CB 0.758 19.754 19.000 -0.007 0.000 1.099 156 A HN 0.078 nan 8.150 nan 0.000 0.542 157 L N 0.442 121.658 121.223 -0.012 0.000 2.333 157 L HA 0.663 5.002 4.340 -0.002 0.000 0.269 157 L C -0.299 176.562 176.870 -0.015 0.000 1.010 157 L CA -0.880 53.960 54.840 0.000 0.000 0.818 157 L CB 2.036 44.105 42.059 0.017 0.000 1.306 157 L HN 0.285 nan 8.230 nan 0.000 0.430 158 R N 1.834 122.335 120.500 0.002 0.000 2.808 158 R HA 0.575 4.913 4.340 -0.002 0.000 0.272 158 R C -1.335 175.009 176.300 0.072 0.000 0.995 158 R CA -1.021 55.074 56.100 -0.009 0.000 0.917 158 R CB 1.780 32.005 30.300 -0.126 0.000 1.217 158 R HN 0.409 nan 8.270 nan 0.000 0.471 159 L N 1.692 122.956 121.223 0.068 0.000 2.499 159 L HA 0.143 4.481 4.340 -0.002 0.000 0.273 159 L C 1.146 178.139 176.870 0.206 0.000 1.195 159 L CA 1.245 56.140 54.840 0.092 0.000 0.882 159 L CB 0.649 42.741 42.059 0.055 0.000 1.133 159 L HN 1.139 nan 8.230 nan 0.000 0.483 160 G N 1.773 110.662 108.800 0.148 0.000 2.194 160 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.236 160 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.236 160 G C 0.112 175.077 174.900 0.107 0.000 0.987 160 G CA -0.415 44.750 45.100 0.108 0.000 0.635 160 G HN 0.600 nan 8.290 nan 0.000 0.520 161 D N 1.386 121.918 120.400 0.220 0.000 2.455 161 D HA 0.512 5.151 4.640 -0.002 0.000 0.241 161 D C 0.784 177.128 176.300 0.074 0.000 1.138 161 D CA 1.087 55.194 54.000 0.179 0.000 0.877 161 D CB 1.247 42.139 40.800 0.154 0.000 1.187 161 D HN 0.730 nan 8.370 nan 0.000 0.451 162 A N 3.331 126.178 122.820 0.045 0.000 2.301 162 A HA 0.440 4.759 4.320 -0.002 0.000 0.298 162 A C 0.289 177.891 177.584 0.029 0.000 1.185 162 A CA -0.600 51.451 52.037 0.023 0.000 0.830 162 A CB 0.286 19.288 19.000 0.002 0.000 1.112 162 A HN 0.555 nan 8.150 nan 0.000 0.508 163 I N 4.101 124.684 120.570 0.022 0.000 2.301 163 I HA 0.108 4.277 4.170 -0.002 0.000 0.292 163 I C 0.604 176.727 176.117 0.010 0.000 1.046 163 I CA -0.063 61.247 61.300 0.017 0.000 1.282 163 I CB 0.913 38.919 38.000 0.011 0.000 1.409 163 I HN 0.706 nan 8.210 nan 0.000 0.484 164 L N 3.691 124.921 121.223 0.012 0.000 2.202 164 L HA 0.150 4.489 4.340 -0.002 0.000 0.205 164 L C 0.973 177.846 176.870 0.005 0.000 1.083 164 L CA 0.817 55.662 54.840 0.008 0.000 0.790 164 L CB 0.036 42.101 42.059 0.011 0.000 0.942 164 L HN 0.573 nan 8.230 nan 0.000 0.452 165 S N -1.261 114.442 115.700 0.005 0.000 2.570 165 S HA 0.623 5.091 4.470 -0.002 0.000 0.270 165 S C -1.295 173.306 174.600 0.002 0.000 1.149 165 S CA -0.503 57.698 58.200 0.003 0.000 0.837 165 S CB 2.176 65.378 63.200 0.003 0.000 1.124 165 S HN -0.190 nan 8.310 nan 0.000 0.465 166 V N 4.279 124.192 119.914 -0.001 0.000 2.482 166 V HA 0.501 4.619 4.120 -0.002 0.000 0.295 166 V C -0.502 175.592 176.094 -0.001 0.000 1.026 166 V CA -0.962 61.338 62.300 -0.001 0.000 0.856 166 V CB 1.355 33.175 31.823 -0.004 0.000 1.001 166 V HN 0.997 nan 8.190 nan 0.000 0.424 167 N N 3.931 122.632 118.700 0.001 0.000 2.714 167 N HA -0.235 4.504 4.740 -0.002 0.000 0.252 167 N C 1.289 176.799 175.510 0.000 0.000 1.014 167 N CA 1.777 54.827 53.050 0.000 0.000 0.735 167 N CB -0.974 37.512 38.487 -0.001 0.000 0.924 167 N HN 1.598 nan 8.380 nan 0.000 0.540 168 G N -1.970 106.830 108.800 0.001 0.000 2.284 168 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.247 168 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.247 168 G C 0.223 175.123 174.900 -0.000 0.000 1.012 168 G CA 0.952 46.052 45.100 0.001 0.000 0.618 168 G HN 1.239 nan 8.290 nan 0.000 0.521 169 T N 0.130 114.683 114.554 -0.001 0.000 2.738 169 T HA 0.472 4.821 4.350 -0.002 0.000 0.294 169 T C -0.074 174.625 174.700 -0.002 0.000 0.914 169 T CA 0.310 62.408 62.100 -0.002 0.000 1.052 169 T CB 1.526 70.392 68.868 -0.004 0.000 0.897 169 T HN 0.320 nan 8.240 nan 0.000 0.522 170 D N 2.940 123.339 120.400 -0.001 0.000 2.425 170 D HA 0.091 4.729 4.640 -0.002 0.000 0.247 170 D C 0.517 176.816 176.300 -0.002 0.000 1.147 170 D CA -0.336 53.664 54.000 -0.001 0.000 0.879 170 D CB 0.483 41.283 40.800 0.001 0.000 1.179 170 D HN 0.626 nan 8.370 nan 0.000 0.456 171 L N 3.487 124.708 121.223 -0.002 0.000 2.906 171 L HA 0.268 4.606 4.340 -0.002 0.000 0.255 171 L C 2.019 178.888 176.870 -0.001 0.000 1.166 171 L CA -0.280 54.558 54.840 -0.004 0.000 0.977 171 L CB 0.129 42.183 42.059 -0.009 0.000 1.313 171 L HN 0.339 nan 8.230 nan 0.000 0.549 172 R N 0.732 121.233 120.500 0.001 0.000 2.127 172 R HA -0.159 4.180 4.340 -0.002 0.000 0.238 172 R C 1.928 178.230 176.300 0.003 0.000 1.134 172 R CA 1.827 57.928 56.100 0.002 0.000 0.975 172 R CB -0.089 30.212 30.300 0.002 0.000 0.865 172 R HN 0.472 nan 8.270 nan 0.000 0.447 173 Q N -0.098 119.704 119.800 0.003 0.000 2.155 173 Q HA 0.499 4.837 4.340 -0.002 0.000 0.220 173 Q C 0.107 176.112 176.000 0.007 0.000 0.819 173 Q CA 0.286 56.092 55.803 0.005 0.000 1.032 173 Q CB 0.789 29.530 28.738 0.004 0.000 1.151 173 Q HN 0.392 nan 8.270 nan 0.000 0.487 174 A N 1.514 124.338 122.820 0.005 0.000 2.477 174 A HA 0.529 4.848 4.320 -0.002 0.000 0.246 174 A C 1.067 178.661 177.584 0.016 0.000 1.078 174 A CA 0.392 52.432 52.037 0.004 0.000 0.770 174 A CB -0.118 18.877 19.000 -0.007 0.000 1.011 174 A HN 0.842 nan 8.150 nan 0.000 0.494 175 T N -0.200 114.368 114.554 0.023 0.000 2.701 175 T HA 0.119 4.468 4.350 -0.002 0.000 0.303 175 T C 1.095 175.833 174.700 0.063 0.000 1.030 175 T CA 0.972 63.101 62.100 0.049 0.000 1.010 175 T CB 0.166 69.064 68.868 0.050 0.000 1.007 175 T HN 0.746 nan 8.240 nan 0.000 0.532 176 H N 0.463 119.536 119.070 0.006 0.000 2.321 176 H HA 0.001 4.556 4.556 -0.002 0.000 0.300 176 H C 2.521 177.855 175.328 0.009 0.000 1.087 176 H CA 3.165 59.217 56.048 0.008 0.000 1.319 176 H CB -0.887 28.881 29.762 0.008 0.000 1.379 176 H HN 0.909 nan 8.280 nan 0.000 0.501 177 D N 0.032 120.492 120.400 0.099 0.000 2.116 177 D HA -0.234 4.404 4.640 -0.002 0.000 0.193 177 D C 2.133 178.424 176.300 -0.016 0.000 0.998 177 D CA 1.644 55.668 54.000 0.040 0.000 0.836 177 D CB -0.697 40.138 40.800 0.059 0.000 0.951 177 D HN 0.666 nan 8.370 nan 0.000 0.449 178 Q N -0.543 119.252 119.800 -0.008 0.000 2.096 178 Q HA -0.031 4.308 4.340 -0.002 0.000 0.204 178 Q C 2.802 178.777 176.000 -0.041 0.000 0.982 178 Q CA 1.414 57.206 55.803 -0.017 0.000 0.850 178 Q CB -0.187 28.548 28.738 -0.006 0.000 0.901 178 Q HN 0.619 nan 8.270 nan 0.000 0.422 179 A N 0.060 122.837 122.820 -0.072 0.000 1.873 179 A HA -0.120 4.198 4.320 -0.002 0.000 0.215 179 A C 2.315 179.830 177.584 -0.115 0.000 1.186 179 A CA 1.165 53.145 52.037 -0.096 0.000 0.616 179 A CB -0.713 18.210 19.000 -0.128 0.000 0.823 179 A HN 0.211 nan 8.150 nan 0.000 0.442 180 V N 0.214 120.027 119.914 -0.169 0.000 2.282 180 V HA -0.303 3.816 4.120 -0.002 0.000 0.249 180 V C 2.806 178.866 176.094 -0.057 0.000 1.057 180 V CA 2.239 64.465 62.300 -0.124 0.000 1.032 180 V CB -0.727 31.026 31.823 -0.117 0.000 0.645 180 V HN 0.549 nan 8.190 nan 0.000 0.447 181 Q N -0.449 119.326 119.800 -0.041 0.000 2.079 181 Q HA -0.086 4.253 4.340 -0.002 0.000 0.200 181 Q C 2.430 178.418 176.000 -0.021 0.000 0.974 181 Q CA 1.837 57.627 55.803 -0.022 0.000 0.840 181 Q CB -0.817 27.913 28.738 -0.013 0.000 0.898 181 Q HN 0.655 nan 8.270 nan 0.000 0.430 182 A N 0.871 123.675 122.820 -0.026 0.000 1.883 182 A HA -0.161 4.158 4.320 -0.002 0.000 0.217 182 A C 2.264 179.837 177.584 -0.019 0.000 1.186 182 A CA 1.314 53.339 52.037 -0.020 0.000 0.624 182 A CB -0.750 18.237 19.000 -0.022 0.000 0.822 182 A HN 0.320 nan 8.150 nan 0.000 0.444 183 L N -1.007 120.201 121.223 -0.026 0.000 2.072 183 L HA -0.140 4.199 4.340 -0.002 0.000 0.205 183 L C 2.509 179.370 176.870 -0.014 0.000 1.079 183 L CA 1.554 56.383 54.840 -0.019 0.000 0.752 183 L CB -0.390 41.655 42.059 -0.023 0.000 0.906 183 L HN 0.306 nan 8.230 nan 0.000 0.436 184 K N -0.041 120.349 120.400 -0.016 0.000 2.283 184 K HA -0.067 4.252 4.320 -0.002 0.000 0.202 184 K C 1.655 178.249 176.600 -0.009 0.000 1.048 184 K CA 0.837 57.117 56.287 -0.012 0.000 0.948 184 K CB 0.035 32.528 32.500 -0.011 0.000 0.742 184 K HN 0.263 nan 8.250 nan 0.000 0.458 185 R N -0.216 120.278 120.500 -0.009 0.000 2.388 185 R HA 0.184 4.523 4.340 -0.002 0.000 0.247 185 R C 1.317 177.614 176.300 -0.006 0.000 0.931 185 R CA 0.017 56.113 56.100 -0.007 0.000 1.082 185 R CB 0.587 30.883 30.300 -0.007 0.000 1.135 185 R HN 0.070 nan 8.270 nan 0.000 0.525 186 A N 1.121 123.938 122.820 -0.006 0.000 2.123 186 A HA 0.260 4.579 4.320 -0.002 0.000 0.214 186 A C 1.070 178.652 177.584 -0.003 0.000 1.152 186 A CA 0.808 52.843 52.037 -0.004 0.000 0.728 186 A CB -0.030 18.968 19.000 -0.004 0.000 0.814 186 A HN 0.420 nan 8.150 nan 0.000 0.464 187 G N -0.670 108.128 108.800 -0.004 0.000 2.828 187 G HA2 -0.194 3.764 3.960 -0.002 0.000 0.463 187 G HA3 -0.194 3.764 3.960 -0.002 0.000 0.463 187 G C 0.428 175.326 174.900 -0.003 0.000 1.394 187 G CA -0.054 45.044 45.100 -0.003 0.000 0.862 187 G HN 0.114 nan 8.290 nan 0.000 0.540 188 K N 0.418 120.816 120.400 -0.002 0.000 2.063 188 K HA -0.056 4.262 4.320 -0.002 0.000 0.208 188 K C 1.370 177.970 176.600 -0.000 0.000 1.048 188 K CA 1.720 58.006 56.287 -0.002 0.000 0.928 188 K CB -0.149 32.349 32.500 -0.002 0.000 0.713 188 K HN 0.692 nan 8.250 nan 0.000 0.442 189 E N 0.945 121.145 120.200 0.000 0.000 2.115 189 E HA 0.223 4.572 4.350 -0.002 0.000 0.282 189 E C -1.355 175.246 176.600 0.002 0.000 0.987 189 E CA -0.351 56.050 56.400 0.001 0.000 0.797 189 E CB 1.011 30.711 29.700 0.001 0.000 1.086 189 E HN -0.255 nan 8.360 nan 0.000 0.397 190 V N 5.826 125.742 119.914 0.003 0.000 2.444 190 V HA 0.273 4.392 4.120 -0.002 0.000 0.294 190 V C -0.570 175.527 176.094 0.005 0.000 1.022 190 V CA -0.918 61.384 62.300 0.004 0.000 0.850 190 V CB 1.305 33.131 31.823 0.005 0.000 0.992 190 V HN 0.603 nan 8.190 nan 0.000 0.426 191 L N 6.778 128.004 121.223 0.004 0.000 2.264 191 L HA 0.594 4.933 4.340 -0.002 0.000 0.289 191 L C -0.592 176.282 176.870 0.006 0.000 1.044 191 L CA 0.286 55.129 54.840 0.005 0.000 0.807 191 L CB 0.793 42.855 42.059 0.004 0.000 1.192 191 L HN 0.529 nan 8.230 nan 0.000 0.425 192 L N 4.735 125.964 121.223 0.009 0.000 2.346 192 L HA 0.528 4.867 4.340 -0.002 0.000 0.276 192 L C -0.264 176.613 176.870 0.012 0.000 1.006 192 L CA -0.686 54.160 54.840 0.011 0.000 0.817 192 L CB 1.857 43.925 42.059 0.014 0.000 1.272 192 L HN 0.547 nan 8.230 nan 0.000 0.421 193 E N 2.820 123.028 120.200 0.013 0.000 2.134 193 E HA 0.455 4.804 4.350 -0.002 0.000 0.278 193 E C -0.952 175.661 176.600 0.021 0.000 0.959 193 E CA -0.498 55.911 56.400 0.016 0.000 0.783 193 E CB 2.232 31.939 29.700 0.013 0.000 1.095 193 E HN 0.382 nan 8.360 nan 0.000 0.399 194 V N 0.285 120.217 119.914 0.029 0.000 2.914 194 V HA 0.632 4.751 4.120 -0.002 0.000 0.314 194 V C -0.610 175.517 176.094 0.054 0.000 1.084 194 V CA -0.992 61.333 62.300 0.042 0.000 0.963 194 V CB 2.112 33.965 31.823 0.050 0.000 1.025 194 V HN 0.560 nan 8.190 nan 0.000 0.432 195 K N 2.704 123.144 120.400 0.067 0.000 2.507 195 K HA 0.472 4.790 4.320 -0.002 0.000 0.251 195 K C -1.725 174.951 176.600 0.127 0.000 0.943 195 K CA -0.655 55.680 56.287 0.080 0.000 0.794 195 K CB 2.030 34.553 32.500 0.039 0.000 1.188 195 K HN 0.760 nan 8.250 nan 0.000 0.428 196 F N 5.774 125.724 119.950 0.000 0.000 2.495 196 F HA 0.309 4.835 4.527 -0.000 0.000 0.365 196 F C -0.365 175.435 175.800 -0.000 0.000 1.090 196 F CA -0.382 57.618 58.000 -0.000 0.000 1.235 196 F CB 0.369 39.369 39.000 -0.001 0.000 1.119 196 F HN 0.351 nan 8.300 nan 0.000 0.562 197 I N 7.556 127.694 120.570 -0.719 0.000 2.328 197 I HA 0.290 4.458 4.170 -0.002 0.000 0.287 197 I C 0.108 175.603 176.117 -1.036 0.000 1.012 197 I CA -0.705 60.214 61.300 -0.635 0.000 1.195 197 I CB 1.025 38.838 38.000 -0.312 0.000 1.350 197 I HN 0.522 nan 8.210 nan 0.000 0.464 198 R N 5.884 125.891 120.500 -0.822 0.000 2.389 198 R HA 0.145 4.484 4.340 -0.002 0.000 0.295 198 R C -0.038 176.108 176.300 -0.256 0.000 1.075 198 R CA -0.239 55.544 56.100 -0.528 0.000 1.005 198 R CB 0.830 31.032 30.300 -0.163 0.000 0.987 198 R HN 0.605 nan 8.270 nan 0.000 0.452 199 E N 3.863 123.967 120.200 -0.159 0.000 2.174 199 E HA 0.210 4.559 4.350 -0.002 0.000 0.282 199 E C -1.366 175.209 176.600 -0.042 0.000 0.992 199 E CA -0.643 55.704 56.400 -0.087 0.000 0.803 199 E CB 1.348 31.013 29.700 -0.059 0.000 1.090 199 E HN 0.268 nan 8.360 nan 0.000 0.396 200 V N 5.450 125.342 119.914 -0.038 0.000 2.495 200 V HA 0.313 4.431 4.120 -0.002 0.000 0.298 200 V C -0.256 175.827 176.094 -0.017 0.000 1.031 200 V CA -0.919 61.369 62.300 -0.020 0.000 0.871 200 V CB 1.739 33.550 31.823 -0.020 0.000 0.988 200 V HN 0.712 nan 8.190 nan 0.000 0.432 201 N N 2.510 121.205 118.700 -0.010 0.000 2.400 201 N HA 0.559 5.297 4.740 -0.002 0.000 0.288 201 N C -0.789 174.717 175.510 -0.006 0.000 1.024 201 N CA -0.355 52.690 53.050 -0.009 0.000 0.894 201 N CB 2.328 40.811 38.487 -0.006 0.000 1.173 201 N HN 0.577 nan 8.380 nan 0.000 0.487 202 T N 0.656 115.206 114.554 -0.007 0.000 2.848 202 T HA 0.224 4.572 4.350 -0.002 0.000 0.285 202 T C 0.203 174.900 174.700 -0.005 0.000 0.995 202 T CA -0.482 61.615 62.100 -0.005 0.000 0.970 202 T CB 1.954 70.819 68.868 -0.006 0.000 0.976 202 T HN 0.052 nan 8.240 nan 0.000 0.441 203 V N 4.668 124.580 119.914 -0.004 0.000 2.521 203 V HA 0.376 4.494 4.120 -0.002 0.000 0.286 203 V C 0.605 176.697 176.094 -0.003 0.000 1.034 203 V CA 0.061 62.359 62.300 -0.003 0.000 1.045 203 V CB 0.424 32.246 31.823 -0.002 0.000 0.974 203 V HN 0.767 nan 8.190 nan 0.000 0.480 204 V N 0.000 119.912 119.914 -0.004 0.000 2.409 204 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 204 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 204 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556