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 3gge_1_C DATA FIRST_RESID -1 DATA SEQUENCE SMXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXKGIEKEV NVYKSEDSLG LTITDNGVGY AFIKRIKDGG DATA SEQUENCE VIDSVKTICV GDHIESINGE NIVGWRHYDV AKKLKELKKE ELFTMKLIEP DATA SEQUENCE KKSSEA 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 0.000 174.590 174.600 -0.016 0.000 1.055 -1 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 -1 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 113 G N 1.604 110.382 108.800 -0.038 0.000 2.579 113 G HA2 0.507 4.466 3.960 -0.001 0.000 0.292 113 G HA3 0.507 4.466 3.960 -0.001 0.000 0.292 113 G C -1.775 173.108 174.900 -0.029 0.000 1.484 113 G CA -0.714 44.363 45.100 -0.038 0.000 0.813 113 G HN -0.038 nan 8.290 nan 0.000 0.515 114 I N 0.856 121.411 120.570 -0.024 0.000 2.354 114 I HA 0.383 4.552 4.170 -0.001 0.000 0.292 114 I C 0.326 176.428 176.117 -0.024 0.000 0.989 114 I CA -0.792 60.495 61.300 -0.021 0.000 1.188 114 I CB 1.529 39.519 38.000 -0.016 0.000 1.342 114 I HN 0.680 nan 8.210 nan 0.000 0.457 115 E N 6.366 126.550 120.200 -0.027 0.000 2.289 115 E HA 0.282 4.632 4.350 -0.001 0.000 0.278 115 E C -0.926 175.655 176.600 -0.030 0.000 1.032 115 E CA -0.370 56.010 56.400 -0.034 0.000 0.854 115 E CB 0.930 30.609 29.700 -0.035 0.000 1.046 115 E HN 0.465 nan 8.360 nan 0.000 0.409 116 K N 3.267 123.647 120.400 -0.034 0.000 2.375 116 K HA 0.297 4.616 4.320 -0.001 0.000 0.249 116 K C -0.885 175.693 176.600 -0.038 0.000 0.942 116 K CA -0.792 55.476 56.287 -0.031 0.000 0.806 116 K CB 2.178 34.663 32.500 -0.026 0.000 1.227 116 K HN 0.458 nan 8.250 nan 0.000 0.430 117 E N 1.991 122.169 120.200 -0.036 0.000 2.195 117 E HA 0.420 4.770 4.350 -0.001 0.000 0.271 117 E C -1.337 175.234 176.600 -0.049 0.000 0.923 117 E CA -0.940 55.434 56.400 -0.042 0.000 0.790 117 E CB 1.769 31.447 29.700 -0.038 0.000 1.155 117 E HN 0.416 nan 8.360 nan 0.000 0.402 118 V N 1.441 121.316 119.914 -0.065 0.000 2.760 118 V HA 0.596 4.716 4.120 -0.001 0.000 0.309 118 V C -0.997 175.014 176.094 -0.139 0.000 1.077 118 V CA -1.071 61.176 62.300 -0.089 0.000 0.910 118 V CB 1.900 33.671 31.823 -0.087 0.000 1.008 118 V HN 0.575 nan 8.190 nan 0.000 0.424 119 N N 2.344 120.956 118.700 -0.146 0.000 2.399 119 N HA 0.756 5.495 4.740 -0.001 0.000 0.295 119 N C -1.031 174.323 175.510 -0.259 0.000 1.048 119 N CA -0.287 52.643 53.050 -0.200 0.000 0.886 119 N CB 2.223 40.643 38.487 -0.112 0.000 1.185 119 N HN 0.694 nan 8.380 nan 0.000 0.487 120 V N 2.312 121.943 119.914 -0.472 0.000 2.709 120 V HA 0.248 4.367 4.120 -0.001 0.000 0.308 120 V C -1.097 174.846 176.094 -0.252 0.000 1.062 120 V CA -0.876 61.166 62.300 -0.430 0.000 0.901 120 V CB 1.850 33.261 31.823 -0.687 0.000 1.003 120 V HN 0.557 nan 8.190 nan 0.000 0.425 121 Y N 3.926 124.149 120.300 -0.128 0.000 2.367 121 Y HA 0.390 4.939 4.550 -0.001 0.000 0.342 121 Y C 0.651 176.603 175.900 0.087 0.000 0.979 121 Y CA -0.602 57.496 58.100 -0.003 0.000 1.161 121 Y CB 1.066 39.522 38.460 -0.007 0.000 1.155 121 Y HN 0.646 nan 8.280 nan 0.000 0.503 122 K N 4.431 124.728 120.400 -0.172 0.000 2.111 122 K HA 0.081 4.400 4.320 -0.001 0.000 0.249 122 K C 0.652 177.060 176.600 -0.320 0.000 1.157 122 K CA 0.399 56.630 56.287 -0.094 0.000 1.048 122 K CB 0.093 32.598 32.500 0.008 0.000 1.498 122 K HN 0.886 nan 8.250 nan 0.000 0.344 123 S N 2.056 117.661 115.700 -0.159 0.000 2.414 123 S HA 0.002 4.471 4.470 -0.001 0.000 0.227 123 S C 0.419 175.008 174.600 -0.019 0.000 1.022 123 S CA 0.329 58.497 58.200 -0.053 0.000 0.958 123 S CB 0.094 63.401 63.200 0.177 0.000 0.797 123 S HN 0.482 nan 8.310 nan 0.000 0.493 124 E N 1.025 121.221 120.200 -0.007 0.000 2.264 124 E HA 0.328 4.678 4.350 -0.001 0.000 0.260 124 E C 0.041 176.633 176.600 -0.013 0.000 0.961 124 E CA -0.742 55.659 56.400 0.002 0.000 0.834 124 E CB 0.668 30.379 29.700 0.019 0.000 1.230 124 E HN 0.009 nan 8.360 nan 0.000 0.412 125 D N 0.334 120.729 120.400 -0.008 0.000 2.149 125 D HA -0.103 4.536 4.640 -0.001 0.000 0.198 125 D C 0.619 176.912 176.300 -0.011 0.000 0.990 125 D CA 1.333 55.325 54.000 -0.013 0.000 0.839 125 D CB 0.266 41.061 40.800 -0.008 0.000 0.948 125 D HN 0.147 nan 8.370 nan 0.000 0.460 126 S N -0.630 115.070 115.700 0.001 0.000 2.482 126 S HA 0.366 4.835 4.470 -0.001 0.000 0.303 126 S C 0.769 175.381 174.600 0.020 0.000 1.091 126 S CA -0.743 57.461 58.200 0.007 0.000 1.057 126 S CB 1.242 64.448 63.200 0.009 0.000 1.031 126 S HN -0.012 nan 8.310 nan 0.000 0.485 127 L N 3.890 125.129 121.223 0.027 0.000 2.446 127 L HA 0.317 4.656 4.340 -0.001 0.000 0.219 127 L C 1.583 178.483 176.870 0.050 0.000 1.116 127 L CA 0.491 55.364 54.840 0.055 0.000 0.844 127 L CB -0.361 41.746 42.059 0.080 0.000 0.970 127 L HN 1.056 nan 8.230 nan 0.000 0.457 128 G N 1.534 110.355 108.800 0.034 0.000 2.291 128 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.271 128 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.271 128 G C -0.257 174.660 174.900 0.029 0.000 1.099 128 G CA 0.426 45.543 45.100 0.029 0.000 0.919 128 G HN 0.346 nan 8.290 nan 0.000 0.496 129 L N -3.377 117.862 121.223 0.026 0.000 2.409 129 L HA 1.011 5.350 4.340 -0.001 0.000 0.255 129 L C -0.416 176.459 176.870 0.008 0.000 1.027 129 L CA -1.137 53.715 54.840 0.020 0.000 0.834 129 L CB 1.913 43.990 42.059 0.030 0.000 1.426 129 L HN 0.032 nan 8.230 nan 0.000 0.411 130 T N 2.072 116.622 114.554 -0.007 0.000 2.841 130 T HA 0.689 5.038 4.350 -0.001 0.000 0.283 130 T C -0.368 174.290 174.700 -0.070 0.000 1.000 130 T CA -0.264 61.818 62.100 -0.032 0.000 0.977 130 T CB 1.678 70.522 68.868 -0.039 0.000 0.979 130 T HN 0.456 nan 8.240 nan 0.000 0.446 131 I N 1.763 122.277 120.570 -0.094 0.000 2.474 131 I HA 0.613 4.782 4.170 -0.001 0.000 0.294 131 I C 0.312 176.236 176.117 -0.321 0.000 1.005 131 I CA -0.534 60.672 61.300 -0.157 0.000 1.113 131 I CB 2.344 40.317 38.000 -0.045 0.000 1.289 131 I HN 0.549 nan 8.210 nan 0.000 0.436 132 T N 3.054 117.276 114.554 -0.554 0.000 2.654 132 T HA 0.598 4.948 4.350 -0.001 0.000 0.289 132 T C -2.069 172.185 174.700 -0.743 0.000 1.062 132 T CA -0.374 61.285 62.100 -0.735 0.000 1.041 132 T CB 1.866 70.314 68.868 -0.701 0.000 1.417 132 T HN 0.847 nan 8.240 nan 0.000 0.510 133 D N -0.556 119.563 120.400 -0.468 0.000 2.671 133 D HA 0.356 4.995 4.640 -0.001 0.000 0.273 133 D C -0.511 175.859 176.300 0.116 0.000 1.264 133 D CA -0.604 53.318 54.000 -0.130 0.000 0.788 133 D CB 0.180 41.006 40.800 0.043 0.000 1.324 133 D HN 0.233 nan 8.370 nan 0.000 0.424 134 N N -0.827 118.035 118.700 0.270 0.000 2.383 134 N HA 0.288 5.027 4.740 -0.001 0.000 0.192 134 N C 1.349 176.940 175.510 0.135 0.000 1.141 134 N CA 0.977 54.156 53.050 0.214 0.000 0.851 134 N CB 0.589 39.212 38.487 0.226 0.000 0.976 134 N HN 0.754 nan 8.380 nan 0.000 0.465 135 G N -1.168 107.702 108.800 0.118 0.000 2.225 135 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.254 135 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.254 135 G C 0.671 175.613 174.900 0.069 0.000 0.988 135 G CA 0.575 45.726 45.100 0.086 0.000 0.625 135 G HN 0.282 nan 8.290 nan 0.000 0.527 136 V N -0.689 119.274 119.914 0.080 0.000 3.161 136 V HA 0.482 4.601 4.120 -0.001 0.000 0.228 136 V C 2.210 178.319 176.094 0.025 0.000 1.415 136 V CA 1.889 64.217 62.300 0.047 0.000 1.285 136 V CB 0.187 32.032 31.823 0.036 0.000 1.100 136 V HN 0.745 nan 8.190 nan 0.000 0.478 137 G N -0.862 107.978 108.800 0.066 0.000 3.287 137 G HA2 0.164 4.123 3.960 -0.001 0.000 0.172 137 G HA3 0.164 4.123 3.960 -0.001 0.000 0.172 137 G C -0.481 174.379 174.900 -0.068 0.000 1.922 137 G CA 0.167 45.258 45.100 -0.016 0.000 0.952 137 G HN 0.256 nan 8.290 nan 0.000 0.520 138 Y N 0.508 120.942 120.300 0.225 0.000 2.376 138 Y HA 0.611 5.160 4.550 -0.001 0.000 0.325 138 Y C 0.943 176.996 175.900 0.256 0.000 1.199 138 Y CA -0.630 57.603 58.100 0.223 0.000 1.206 138 Y CB 1.303 39.917 38.460 0.257 0.000 1.229 138 Y HN 0.523 nan 8.280 nan 0.000 0.480 139 A N 2.956 125.956 122.820 0.300 0.000 2.448 139 A HA 0.499 4.818 4.320 -0.001 0.000 0.239 139 A C -0.723 176.919 177.584 0.095 0.000 1.080 139 A CA 0.060 52.167 52.037 0.117 0.000 0.779 139 A CB -0.407 18.628 19.000 0.059 0.000 1.026 139 A HN 0.682 nan 8.150 nan 0.000 0.499 140 F N -1.436 118.419 119.950 -0.159 0.000 2.664 140 F HA 0.738 5.265 4.527 -0.001 0.000 0.317 140 F C -0.809 174.904 175.800 -0.145 0.000 1.108 140 F CA -1.521 56.314 58.000 -0.276 0.000 0.957 140 F CB 1.033 39.618 39.000 -0.692 0.000 1.365 140 F HN 0.366 nan 8.300 nan 0.000 0.475 141 I N 2.293 122.940 120.570 0.128 0.000 2.352 141 I HA 0.253 4.422 4.170 -0.001 0.000 0.290 141 I C 0.881 177.066 176.117 0.113 0.000 1.036 141 I CA -0.230 61.102 61.300 0.052 0.000 1.336 141 I CB 1.580 39.618 38.000 0.064 0.000 1.407 141 I HN 0.814 nan 8.210 nan 0.000 0.497 142 K N 5.799 126.189 120.400 -0.015 0.000 2.244 142 K HA 0.241 4.560 4.320 -0.001 0.000 0.200 142 K C 0.513 177.129 176.600 0.027 0.000 1.052 142 K CA 0.546 56.843 56.287 0.016 0.000 0.980 142 K CB 0.566 33.008 32.500 -0.097 0.000 0.838 142 K HN 0.533 nan 8.250 nan 0.000 0.481 143 R N 0.161 120.664 120.500 0.006 0.000 2.698 143 R HA 0.457 4.797 4.340 -0.001 0.000 0.275 143 R C -1.340 174.969 176.300 0.015 0.000 1.001 143 R CA -0.597 55.510 56.100 0.012 0.000 0.896 143 R CB 2.074 32.375 30.300 0.001 0.000 1.218 143 R HN -0.014 nan 8.270 nan 0.000 0.462 144 I N 2.044 122.626 120.570 0.020 0.000 2.418 144 I HA 0.288 4.457 4.170 -0.001 0.000 0.287 144 I C -0.342 175.786 176.117 0.018 0.000 1.008 144 I CA -0.745 60.568 61.300 0.021 0.000 1.104 144 I CB 2.005 40.019 38.000 0.024 0.000 1.264 144 I HN 0.335 nan 8.210 nan 0.000 0.438 145 K N 5.222 125.634 120.400 0.018 0.000 2.339 145 K HA 0.130 4.449 4.320 -0.001 0.000 0.286 145 K C -0.540 176.070 176.600 0.017 0.000 1.050 145 K CA -0.490 55.807 56.287 0.016 0.000 0.956 145 K CB 0.551 33.061 32.500 0.016 0.000 0.990 145 K HN 0.385 nan 8.250 nan 0.000 0.475 146 D N 3.413 123.821 120.400 0.015 0.000 2.531 146 D HA 0.063 4.702 4.640 -0.001 0.000 0.239 146 D C 1.052 177.361 176.300 0.015 0.000 1.144 146 D CA 1.711 55.719 54.000 0.014 0.000 0.869 146 D CB 0.686 41.493 40.800 0.012 0.000 1.160 146 D HN 0.840 nan 8.370 nan 0.000 0.484 147 G N 1.730 110.540 108.800 0.016 0.000 2.159 147 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.256 147 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.256 147 G C 0.716 175.630 174.900 0.022 0.000 0.977 147 G CA 0.122 45.233 45.100 0.018 0.000 0.652 147 G HN 0.812 nan 8.290 nan 0.000 0.531 148 G N -1.443 107.372 108.800 0.025 0.000 2.535 148 G HA2 0.592 4.551 3.960 -0.001 0.000 0.303 148 G HA3 0.592 4.551 3.960 -0.001 0.000 0.303 148 G C 1.185 176.108 174.900 0.037 0.000 1.237 148 G CA 0.301 45.419 45.100 0.031 0.000 0.986 148 G HN 0.643 nan 8.290 nan 0.000 0.494 149 V N 0.488 120.430 119.914 0.048 0.000 2.295 149 V HA -0.144 3.975 4.120 -0.001 0.000 0.246 149 V C 2.767 178.891 176.094 0.050 0.000 1.049 149 V CA 1.151 63.487 62.300 0.059 0.000 1.024 149 V CB -0.504 31.367 31.823 0.080 0.000 0.648 149 V HN 0.541 nan 8.190 nan 0.000 0.447 150 I N 0.426 121.027 120.570 0.053 0.000 2.286 150 I HA -0.201 3.968 4.170 -0.001 0.000 0.248 150 I C 2.391 178.525 176.117 0.029 0.000 1.115 150 I CA 1.854 63.181 61.300 0.044 0.000 1.392 150 I CB -1.248 36.785 38.000 0.054 0.000 1.065 150 I HN 0.409 nan 8.210 nan 0.000 0.418 151 D N 1.122 121.538 120.400 0.027 0.000 2.182 151 D HA -0.174 4.465 4.640 -0.001 0.000 0.201 151 D C 2.257 178.566 176.300 0.016 0.000 0.986 151 D CA 1.648 55.660 54.000 0.020 0.000 0.847 151 D CB 0.147 40.959 40.800 0.020 0.000 0.942 151 D HN 0.364 nan 8.370 nan 0.000 0.467 152 S N -1.015 114.696 115.700 0.018 0.000 2.453 152 S HA -0.029 4.440 4.470 -0.001 0.000 0.231 152 S C 0.905 175.508 174.600 0.005 0.000 1.005 152 S CA 0.046 58.254 58.200 0.013 0.000 0.949 152 S CB -0.092 63.119 63.200 0.019 0.000 0.774 152 S HN 0.003 nan 8.310 nan 0.000 0.510 153 V N 3.368 123.283 119.914 0.003 0.000 2.304 153 V HA 0.300 4.419 4.120 -0.001 0.000 0.262 153 V C 0.689 176.779 176.094 -0.007 0.000 1.061 153 V CA -0.528 61.766 62.300 -0.009 0.000 0.872 153 V CB 0.872 32.682 31.823 -0.022 0.000 1.077 153 V HN 0.278 nan 8.190 nan 0.000 0.480 154 K N 2.041 122.437 120.400 -0.007 0.000 2.486 154 K HA -0.021 4.298 4.320 -0.001 0.000 0.194 154 K C 1.913 178.510 176.600 -0.005 0.000 1.033 154 K CA 0.910 57.195 56.287 -0.004 0.000 1.004 154 K CB -0.139 32.359 32.500 -0.003 0.000 0.798 154 K HN 0.825 nan 8.250 nan 0.000 0.495 155 T N -1.620 112.927 114.554 -0.011 0.000 3.118 155 T HA 0.142 4.491 4.350 -0.001 0.000 0.260 155 T C 1.032 175.728 174.700 -0.007 0.000 1.139 155 T CA 0.036 62.129 62.100 -0.012 0.000 1.085 155 T CB -0.161 68.695 68.868 -0.019 0.000 0.934 155 T HN -0.030 nan 8.240 nan 0.000 0.518 156 I N 1.865 122.432 120.570 -0.004 0.000 2.365 156 I HA 0.378 4.547 4.170 -0.001 0.000 0.291 156 I C -0.258 175.868 176.117 0.014 0.000 1.004 156 I CA -1.004 60.300 61.300 0.006 0.000 1.311 156 I CB 0.955 38.960 38.000 0.008 0.000 1.401 156 I HN 0.252 nan 8.210 nan 0.000 0.491 157 C N 4.966 124.279 119.300 0.022 0.000 2.802 157 C HA 0.411 4.870 4.460 -0.001 0.000 0.307 157 C C 0.235 175.249 174.990 0.040 0.000 1.222 157 C CA -0.910 58.124 59.018 0.026 0.000 1.580 157 C CB 1.619 29.372 27.740 0.022 0.000 2.119 157 C HN 0.450 nan 8.230 nan 0.000 0.479 158 V N 2.650 122.589 119.914 0.042 0.000 2.584 158 V HA 0.360 4.480 4.120 -0.001 0.000 0.303 158 V C 1.409 177.540 176.094 0.062 0.000 1.035 158 V CA 2.638 64.973 62.300 0.059 0.000 1.172 158 V CB 0.031 31.883 31.823 0.050 0.000 0.896 158 V HN 1.441 nan 8.190 nan 0.000 0.486 159 G N 3.946 112.804 108.800 0.098 0.000 2.232 159 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.226 159 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.226 159 G C -0.069 174.859 174.900 0.047 0.000 0.996 159 G CA -0.037 45.081 45.100 0.030 0.000 0.626 159 G HN 0.676 nan 8.290 nan 0.000 0.509 160 D N 1.711 122.161 120.400 0.085 0.000 2.458 160 D HA 0.339 4.978 4.640 -0.001 0.000 0.243 160 D C 0.552 176.925 176.300 0.121 0.000 1.146 160 D CA 0.350 54.414 54.000 0.107 0.000 0.877 160 D CB 0.177 41.015 40.800 0.064 0.000 1.176 160 D HN 0.466 nan 8.370 nan 0.000 0.461 161 H N 1.869 120.971 119.070 0.054 0.000 2.502 161 H HA 0.306 4.861 4.556 -0.001 0.000 0.327 161 H C 0.086 175.379 175.328 -0.058 0.000 1.099 161 H CA -0.515 55.585 56.048 0.087 0.000 1.323 161 H CB 1.193 31.007 29.762 0.087 0.000 1.450 161 H HN 0.197 nan 8.280 nan 0.000 0.502 162 I N 2.286 122.868 120.570 0.020 0.000 2.297 162 I HA -0.022 4.148 4.170 -0.001 0.000 0.291 162 I C 1.555 177.488 176.117 -0.307 0.000 1.033 162 I CA 0.258 61.499 61.300 -0.098 0.000 1.253 162 I CB 1.119 39.098 38.000 -0.034 0.000 1.396 162 I HN 0.704 nan 8.210 nan 0.000 0.476 163 E N 4.556 124.480 120.200 -0.460 0.000 2.190 163 E HA 0.005 4.354 4.350 -0.001 0.000 0.191 163 E C 0.184 176.622 176.600 -0.269 0.000 0.978 163 E CA 0.453 56.446 56.400 -0.678 0.000 0.839 163 E CB 0.505 29.870 29.700 -0.559 0.000 0.787 163 E HN 0.705 nan 8.360 nan 0.000 0.473 164 S N -0.815 114.770 115.700 -0.191 0.000 2.565 164 S HA 0.510 4.979 4.470 -0.001 0.000 0.269 164 S C -0.921 173.619 174.600 -0.100 0.000 1.153 164 S CA -1.033 57.078 58.200 -0.149 0.000 0.835 164 S CB 1.200 64.339 63.200 -0.103 0.000 1.122 164 S HN 0.131 nan 8.310 nan 0.000 0.462 165 I N 1.962 122.468 120.570 -0.106 0.000 2.466 165 I HA 0.440 4.609 4.170 -0.001 0.000 0.289 165 I C -0.420 175.695 176.117 -0.003 0.000 1.026 165 I CA -0.710 60.577 61.300 -0.023 0.000 1.078 165 I CB 1.609 39.564 38.000 -0.074 0.000 1.249 165 I HN 0.794 nan 8.210 nan 0.000 0.429 166 N N 5.052 123.792 118.700 0.067 0.000 2.708 166 N HA -0.220 4.519 4.740 -0.001 0.000 0.251 166 N C 0.989 176.509 175.510 0.016 0.000 1.017 166 N CA 1.416 54.499 53.050 0.056 0.000 0.742 166 N CB -0.786 37.738 38.487 0.062 0.000 0.943 166 N HN 1.181 nan 8.380 nan 0.000 0.539 167 G N -0.746 108.053 108.800 -0.002 0.000 2.184 167 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.264 167 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.264 167 G C -0.129 174.755 174.900 -0.026 0.000 0.975 167 G CA 0.650 45.743 45.100 -0.012 0.000 0.642 167 G HN 0.672 nan 8.290 nan 0.000 0.536 168 E N 0.856 121.027 120.200 -0.048 0.000 2.194 168 E HA 0.327 4.677 4.350 -0.001 0.000 0.284 168 E C 0.243 176.755 176.600 -0.146 0.000 1.035 168 E CA -0.807 55.549 56.400 -0.073 0.000 0.836 168 E CB 0.227 29.881 29.700 -0.077 0.000 1.070 168 E HN 0.192 nan 8.360 nan 0.000 0.401 169 N N 4.879 123.518 118.700 -0.102 0.000 2.452 169 N HA -0.023 4.716 4.740 -0.001 0.000 0.266 169 N C 0.256 175.594 175.510 -0.286 0.000 1.209 169 N CA 0.120 53.103 53.050 -0.110 0.000 0.929 169 N CB 0.443 38.924 38.487 -0.010 0.000 1.063 169 N HN 0.621 nan 8.380 nan 0.000 0.472 170 I N 1.825 122.174 120.570 -0.368 0.000 3.805 170 I HA 0.249 4.419 4.170 -0.001 0.000 0.337 170 I C 0.193 176.191 176.117 -0.198 0.000 1.539 170 I CA -0.665 60.172 61.300 -0.770 0.000 1.176 170 I CB 0.366 37.787 38.000 -0.964 0.000 1.248 170 I HN 0.056 nan 8.210 nan 0.000 0.437 171 V N 3.492 123.424 119.914 0.030 0.000 2.485 171 V HA 0.402 4.521 4.120 -0.001 0.000 0.287 171 V C 1.467 177.610 176.094 0.082 0.000 1.022 171 V CA 1.519 63.831 62.300 0.020 0.000 1.067 171 V CB 0.084 31.878 31.823 -0.050 0.000 0.967 171 V HN 0.910 nan 8.190 nan 0.000 0.479 172 G N 5.359 114.189 108.800 0.050 0.000 2.159 172 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.256 172 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.256 172 G C -0.260 174.797 174.900 0.262 0.000 0.977 172 G CA 0.220 45.389 45.100 0.116 0.000 0.652 172 G HN 0.748 nan 8.290 nan 0.000 0.531 173 W N 1.446 122.731 121.300 -0.025 0.000 2.261 173 W HA 0.740 5.400 4.660 -0.001 0.000 0.323 173 W C 0.931 177.366 176.519 -0.140 0.000 1.243 173 W CA -1.172 56.131 57.345 -0.070 0.000 1.210 173 W CB 0.461 29.896 29.460 -0.043 0.000 1.149 173 W HN -0.005 nan 8.180 nan 0.000 0.562 174 R N 1.386 121.811 120.500 -0.124 0.000 2.637 174 R HA 0.067 4.406 4.340 -0.001 0.000 0.269 174 R C 1.509 177.529 176.300 -0.467 0.000 1.089 174 R CA -0.281 55.561 56.100 -0.430 0.000 1.177 174 R CB -0.249 29.467 30.300 -0.973 0.000 1.091 174 R HN 0.761 nan 8.270 nan 0.000 0.540 175 H N -0.036 118.802 119.070 -0.386 0.000 2.387 175 H HA -0.193 4.363 4.556 -0.001 0.000 0.299 175 H C 1.616 176.854 175.328 -0.151 0.000 1.099 175 H CA 2.267 58.186 56.048 -0.214 0.000 1.315 175 H CB -0.786 28.873 29.762 -0.171 0.000 1.380 175 H HN 0.748 nan 8.280 nan 0.000 0.513 176 Y N -0.039 120.021 120.300 -0.401 0.000 2.274 176 Y HA -0.047 4.503 4.550 -0.001 0.000 0.290 176 Y C 1.502 177.367 175.900 -0.059 0.000 1.145 176 Y CA 0.743 58.742 58.100 -0.168 0.000 1.203 176 Y CB -0.427 37.884 38.460 -0.248 0.000 0.984 176 Y HN 0.134 nan 8.280 nan 0.000 0.533 177 D N 0.705 121.055 120.400 -0.084 0.000 2.149 177 D HA -0.108 4.531 4.640 -0.001 0.000 0.201 177 D C 2.336 178.767 176.300 0.218 0.000 0.972 177 D CA 1.305 55.325 54.000 0.034 0.000 0.835 177 D CB -0.120 40.583 40.800 -0.161 0.000 0.966 177 D HN 0.362 nan 8.370 nan 0.000 0.476 178 V N 1.483 121.534 119.914 0.228 0.000 2.358 178 V HA -0.179 3.940 4.120 -0.001 0.000 0.246 178 V C 2.533 178.703 176.094 0.127 0.000 1.047 178 V CA 1.690 64.132 62.300 0.237 0.000 1.035 178 V CB -0.635 31.273 31.823 0.141 0.000 0.658 178 V HN 0.152 nan 8.190 nan 0.000 0.452 179 A N -0.229 122.651 122.820 0.100 0.000 1.930 179 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 179 A C 2.286 179.905 177.584 0.059 0.000 1.175 179 A CA 2.111 54.191 52.037 0.071 0.000 0.627 179 A CB -0.460 18.594 19.000 0.090 0.000 0.815 179 A HN 0.521 nan 8.150 nan 0.000 0.443 180 K N -0.211 120.238 120.400 0.082 0.000 2.063 180 K HA -0.222 4.097 4.320 -0.001 0.000 0.208 180 K C 2.098 178.728 176.600 0.049 0.000 1.048 180 K CA 1.902 58.225 56.287 0.059 0.000 0.928 180 K CB -0.109 32.428 32.500 0.061 0.000 0.713 180 K HN 0.283 nan 8.250 nan 0.000 0.442 181 K N 0.851 121.310 120.400 0.097 0.000 2.057 181 K HA -0.061 4.258 4.320 -0.001 0.000 0.206 181 K C 1.849 178.426 176.600 -0.038 0.000 1.050 181 K CA 1.355 57.692 56.287 0.084 0.000 0.935 181 K CB -0.252 32.367 32.500 0.199 0.000 0.715 181 K HN 0.167 nan 8.250 nan 0.000 0.439 182 L N 0.381 121.564 121.223 -0.068 0.000 2.083 182 L HA -0.189 4.150 4.340 -0.001 0.000 0.209 182 L C 2.306 179.082 176.870 -0.157 0.000 1.083 182 L CA 1.507 56.238 54.840 -0.181 0.000 0.752 182 L CB -0.343 41.638 42.059 -0.130 0.000 0.899 182 L HN 0.170 nan 8.230 nan 0.000 0.433 183 K N -0.047 120.309 120.400 -0.075 0.000 2.148 183 K HA -0.168 4.152 4.320 -0.001 0.000 0.204 183 K C 1.907 178.469 176.600 -0.064 0.000 1.050 183 K CA 1.202 57.454 56.287 -0.058 0.000 0.942 183 K CB -0.003 32.484 32.500 -0.023 0.000 0.724 183 K HN 0.352 nan 8.250 nan 0.000 0.446 184 E N 0.522 120.687 120.200 -0.058 0.000 2.358 184 E HA -0.016 4.334 4.350 -0.001 0.000 0.195 184 E C -0.047 176.509 176.600 -0.072 0.000 1.010 184 E CA -0.045 56.326 56.400 -0.048 0.000 0.856 184 E CB 0.089 29.777 29.700 -0.021 0.000 0.795 184 E HN 0.198 nan 8.360 nan 0.000 0.504 185 L N 2.306 123.452 121.223 -0.128 0.000 2.525 185 L HA -0.032 4.308 4.340 -0.001 0.000 0.278 185 L C 0.544 177.348 176.870 -0.109 0.000 1.218 185 L CA 0.317 55.064 54.840 -0.155 0.000 0.878 185 L CB 0.186 42.049 42.059 -0.326 0.000 1.127 185 L HN -0.069 nan 8.230 nan 0.000 0.492 186 K N 3.226 123.583 120.400 -0.072 0.000 2.448 186 K HA 0.048 4.367 4.320 -0.001 0.000 0.278 186 K C -0.000 176.554 176.600 -0.076 0.000 1.009 186 K CA -0.091 56.163 56.287 -0.055 0.000 0.995 186 K CB 0.529 33.011 32.500 -0.030 0.000 0.917 186 K HN 0.380 nan 8.250 nan 0.000 0.481 187 K N 2.175 122.531 120.400 -0.074 0.000 2.414 187 K HA -0.084 4.235 4.320 -0.001 0.000 0.272 187 K C -0.276 176.245 176.600 -0.130 0.000 0.993 187 K CA 0.362 56.589 56.287 -0.100 0.000 0.964 187 K CB 0.416 32.879 32.500 -0.062 0.000 0.925 187 K HN 0.535 nan 8.250 nan 0.000 0.487 188 E N 1.141 121.189 120.200 -0.254 0.000 2.389 188 E HA -0.248 4.102 4.350 -0.001 0.000 0.243 188 E C -1.106 175.346 176.600 -0.246 0.000 1.154 188 E CA 1.048 57.260 56.400 -0.312 0.000 0.723 188 E CB -1.258 28.437 29.700 -0.010 0.000 1.261 188 E HN 0.607 nan 8.360 nan 0.000 0.390 189 E N -0.162 119.828 120.200 -0.350 0.000 2.331 189 E HA 0.427 4.776 4.350 -0.001 0.000 0.275 189 E C -0.055 176.549 176.600 0.007 0.000 0.895 189 E CA -0.888 55.475 56.400 -0.062 0.000 0.753 189 E CB 1.997 31.704 29.700 0.013 0.000 1.216 189 E HN 0.017 nan 8.360 nan 0.000 0.434 190 L N 3.658 124.998 121.223 0.195 0.000 2.453 190 L HA 0.247 4.586 4.340 -0.001 0.000 0.272 190 L C -0.465 176.525 176.870 0.200 0.000 1.182 190 L CA 0.325 55.276 54.840 0.185 0.000 0.858 190 L CB -0.041 42.104 42.059 0.144 0.000 1.120 190 L HN 0.493 nan 8.230 nan 0.000 0.474 191 F N 0.856 120.820 119.950 0.022 0.000 2.620 191 F HA 0.760 5.286 4.527 -0.001 0.000 0.320 191 F C -0.210 175.593 175.800 0.005 0.000 1.069 191 F CA -0.831 57.171 58.000 0.004 0.000 0.953 191 F CB 1.641 40.633 39.000 -0.013 0.000 1.322 191 F HN 0.401 nan 8.300 nan 0.000 0.479 192 T N -0.177 114.428 114.554 0.085 0.000 2.932 192 T HA 0.791 5.140 4.350 -0.001 0.000 0.289 192 T C -0.877 173.864 174.700 0.070 0.000 1.039 192 T CA -0.815 61.264 62.100 -0.035 0.000 1.024 192 T CB 1.840 70.703 68.868 -0.009 0.000 1.090 192 T HN 0.847 nan 8.240 nan 0.000 0.496 193 M N 1.244 120.841 119.600 -0.005 0.000 2.470 193 M HA 0.447 4.926 4.480 -0.001 0.000 0.285 193 M C -1.015 175.267 176.300 -0.031 0.000 1.213 193 M CA -0.820 54.491 55.300 0.017 0.000 0.901 193 M CB 2.983 35.614 32.600 0.050 0.000 1.718 193 M HN 0.521 nan 8.290 nan 0.000 0.469 194 K N 2.995 123.364 120.400 -0.052 0.000 2.206 194 K HA 0.751 5.070 4.320 -0.001 0.000 0.264 194 K C -1.448 175.090 176.600 -0.102 0.000 0.967 194 K CA -0.441 55.801 56.287 -0.075 0.000 0.844 194 K CB 1.667 34.115 32.500 -0.085 0.000 1.099 194 K HN 0.583 nan 8.250 nan 0.000 0.441 195 L N 3.595 124.769 121.223 -0.081 0.000 2.323 195 L HA 0.604 4.943 4.340 -0.001 0.000 0.265 195 L C -0.306 176.522 176.870 -0.069 0.000 1.012 195 L CA -1.103 53.694 54.840 -0.072 0.000 0.820 195 L CB 1.816 43.860 42.059 -0.026 0.000 1.334 195 L HN 0.437 nan 8.230 nan 0.000 0.427 196 I N 1.286 121.826 120.570 -0.050 0.000 2.389 196 I HA 0.259 4.428 4.170 -0.001 0.000 0.288 196 I C -0.267 175.864 176.117 0.022 0.000 0.999 196 I CA -0.336 60.945 61.300 -0.032 0.000 1.129 196 I CB 1.938 39.900 38.000 -0.064 0.000 1.288 196 I HN 0.626 nan 8.210 nan 0.000 0.444 197 E N 8.749 128.953 120.200 0.007 0.000 2.081 197 E HA 0.358 4.707 4.350 -0.001 0.000 0.281 197 E C -2.423 174.179 176.600 0.003 0.000 0.986 197 E CA -1.954 54.458 56.400 0.020 0.000 0.796 197 E CB 1.116 30.821 29.700 0.007 0.000 1.085 197 E HN 0.232 nan 8.360 nan 0.000 0.398 198 P HA -0.002 nan 4.420 nan 0.000 0.268 198 P C -1.044 176.245 177.300 -0.019 0.000 1.204 198 P CA 0.061 63.147 63.100 -0.024 0.000 0.768 198 P CB 0.485 32.167 31.700 -0.029 0.000 0.842 199 K N 2.626 123.012 120.400 -0.025 0.000 2.339 199 K HA 0.086 4.405 4.320 -0.001 0.000 0.286 199 K C 1.194 177.782 176.600 -0.019 0.000 1.050 199 K CA -0.002 56.273 56.287 -0.019 0.000 0.956 199 K CB 0.468 32.956 32.500 -0.019 0.000 0.990 199 K HN 0.318 nan 8.250 nan 0.000 0.475 200 K N 0.808 121.199 120.400 -0.014 0.000 2.400 200 K HA 0.078 4.397 4.320 -0.001 0.000 0.194 200 K C 0.058 176.651 176.600 -0.011 0.000 1.033 200 K CA 0.346 56.626 56.287 -0.013 0.000 1.021 200 K CB 0.569 33.064 32.500 -0.009 0.000 0.808 200 K HN 0.334 nan 8.250 nan 0.000 0.505 201 S N -0.468 115.226 115.700 -0.011 0.000 2.607 201 S HA 0.452 4.921 4.470 -0.001 0.000 0.273 201 S C -1.322 173.272 174.600 -0.010 0.000 1.148 201 S CA -0.713 57.481 58.200 -0.009 0.000 0.833 201 S CB 2.268 65.464 63.200 -0.007 0.000 1.130 201 S HN -0.043 nan 8.310 nan 0.000 0.470 202 S N 1.419 117.114 115.700 -0.009 0.000 2.540 202 S HA 0.453 4.922 4.470 -0.001 0.000 0.275 202 S C -1.484 173.111 174.600 -0.007 0.000 1.123 202 S CA -0.947 57.248 58.200 -0.009 0.000 0.907 202 S CB 1.504 64.698 63.200 -0.009 0.000 1.081 202 S HN 0.609 nan 8.310 nan 0.000 0.476 203 E N 1.084 121.279 120.200 -0.007 0.000 2.242 203 E HA 0.779 5.128 4.350 -0.001 0.000 0.275 203 E C -0.172 176.424 176.600 -0.006 0.000 1.002 203 E CA -0.640 55.757 56.400 -0.006 0.000 0.841 203 E CB 1.962 31.658 29.700 -0.006 0.000 1.109 203 E HN 0.670 nan 8.360 nan 0.000 0.394 204 A N 0.000 122.817 122.820 -0.005 0.000 2.254 204 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 204 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 204 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 204 A HN 0.000 nan 8.150 nan 0.000 0.486