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 1a0o_1_B DATA FIRST_RESID 159 DATA SEQUENCE PRRIILSRLK AGEVDLLEEE LGHLTTLTDV VKGADSLSAI LPGDIAEDDI DATA SEQUENCE TAVLCFVIEA DQITFETVEV 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 159 P HA 0.000 nan 4.420 nan 0.000 0.000 159 P C 0.000 177.314 177.300 0.024 0.000 0.000 159 P CA 0.000 63.109 63.100 0.014 0.000 0.000 159 P CB 0.000 31.710 31.700 0.016 0.000 0.000 160 R N -0.126 120.397 120.500 0.039 0.000 2.888 160 R HA 0.846 5.186 4.340 -0.000 0.000 0.266 160 R C -0.407 175.948 176.300 0.091 0.000 1.020 160 R CA -0.573 55.570 56.100 0.071 0.000 0.963 160 R CB 2.103 32.451 30.300 0.079 0.000 1.197 160 R HN 0.935 nan 8.270 nan 0.000 0.481 161 R N 1.221 121.793 120.500 0.121 0.000 2.621 161 R HA 0.514 4.854 4.340 -0.000 0.000 0.284 161 R C -1.180 175.168 176.300 0.081 0.000 0.998 161 R CA -0.552 55.598 56.100 0.082 0.000 0.895 161 R CB 1.484 31.808 30.300 0.040 0.000 1.195 161 R HN 0.654 nan 8.270 nan 0.000 0.450 162 I N 5.490 126.061 120.570 0.001 0.000 2.441 162 I HA 0.465 4.635 4.170 -0.000 0.000 0.295 162 I C -1.170 174.842 176.117 -0.175 0.000 0.994 162 I CA -1.140 60.048 61.300 -0.187 0.000 1.144 162 I CB 1.335 39.229 38.000 -0.176 0.000 1.314 162 I HN 0.684 nan 8.210 nan 0.000 0.445 163 I N 8.054 128.476 120.570 -0.246 0.000 2.468 163 I HA 0.333 4.503 4.170 -0.000 0.000 0.285 163 I C -1.024 174.988 176.117 -0.176 0.000 1.039 163 I CA -0.473 60.731 61.300 -0.159 0.000 1.074 163 I CB 1.661 39.592 38.000 -0.115 0.000 1.228 163 I HN 0.347 nan 8.210 nan 0.000 0.436 164 L N 5.639 126.784 121.223 -0.128 0.000 2.296 164 L HA 0.594 4.933 4.340 -0.000 0.000 0.286 164 L C -0.102 176.725 176.870 -0.072 0.000 1.023 164 L CA -0.257 54.519 54.840 -0.107 0.000 0.812 164 L CB 1.644 43.650 42.059 -0.089 0.000 1.223 164 L HN 0.568 nan 8.230 nan 0.000 0.421 165 S N 1.379 117.042 115.700 -0.062 0.000 2.689 165 S HA 0.552 5.022 4.470 -0.000 0.000 0.306 165 S C 0.173 174.753 174.600 -0.033 0.000 1.104 165 S CA -0.946 57.228 58.200 -0.044 0.000 0.973 165 S CB 1.733 64.908 63.200 -0.042 0.000 1.121 165 S HN 0.646 nan 8.310 nan 0.000 0.523 166 R N -0.238 120.247 120.500 -0.024 0.000 3.627 166 R HA -0.165 4.175 4.340 -0.000 0.000 0.281 166 R C -0.792 175.499 176.300 -0.015 0.000 1.140 166 R CA 0.226 56.316 56.100 -0.017 0.000 0.761 166 R CB -1.932 28.359 30.300 -0.015 0.000 1.181 166 R HN 0.490 nan 8.270 nan 0.000 0.472 167 L N 0.549 121.762 121.223 -0.017 0.000 2.439 167 L HA 0.167 4.507 4.340 -0.000 0.000 0.269 167 L C 1.049 177.914 176.870 -0.008 0.000 1.179 167 L CA -0.263 54.569 54.840 -0.013 0.000 0.828 167 L CB 0.424 42.474 42.059 -0.016 0.000 1.106 167 L HN -0.078 nan 8.230 nan 0.000 0.467 168 K N 1.350 121.748 120.400 -0.004 0.000 2.140 168 K HA 0.426 4.746 4.320 -0.000 0.000 0.237 168 K C -0.103 176.495 176.600 -0.002 0.000 1.045 168 K CA -0.256 56.029 56.287 -0.002 0.000 0.896 168 K CB 0.475 32.976 32.500 0.001 0.000 1.122 168 K HN 0.663 nan 8.250 nan 0.000 0.503 169 A N 0.442 123.261 122.820 -0.002 0.000 2.524 169 A HA 0.411 4.731 4.320 -0.000 0.000 0.250 169 A C 1.246 178.830 177.584 -0.001 0.000 1.078 169 A CA 0.718 52.753 52.037 -0.002 0.000 0.761 169 A CB -1.172 17.828 19.000 -0.001 0.000 1.012 169 A HN 0.826 nan 8.150 nan 0.000 0.500 170 G N 1.751 110.550 108.800 -0.002 0.000 2.328 170 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.256 170 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.256 170 G C 0.999 175.899 174.900 -0.000 0.000 1.014 170 G CA 1.059 46.158 45.100 -0.001 0.000 0.620 170 G HN 0.890 nan 8.290 nan 0.000 0.530 171 E N 0.036 120.236 120.200 0.000 0.000 2.267 171 E HA 0.009 4.359 4.350 -0.000 0.000 0.197 171 E C 2.474 179.072 176.600 -0.003 0.000 0.998 171 E CA 1.444 57.845 56.400 0.002 0.000 0.830 171 E CB -0.111 29.590 29.700 0.003 0.000 0.751 171 E HN 0.665 nan 8.360 nan 0.000 0.491 172 V N 0.809 120.718 119.914 -0.008 0.000 2.270 172 V HA -0.230 3.889 4.120 -0.000 0.000 0.245 172 V C 1.636 177.722 176.094 -0.014 0.000 1.043 172 V CA 2.279 64.570 62.300 -0.014 0.000 1.014 172 V CB -0.254 31.560 31.823 -0.015 0.000 0.645 172 V HN 0.300 nan 8.190 nan 0.000 0.447 173 D N -0.200 120.193 120.400 -0.011 0.000 2.104 173 D HA -0.207 4.433 4.640 -0.000 0.000 0.194 173 D C 2.082 178.373 176.300 -0.015 0.000 0.994 173 D CA 2.028 56.020 54.000 -0.013 0.000 0.830 173 D CB -0.173 40.623 40.800 -0.008 0.000 0.959 173 D HN 0.466 nan 8.370 nan 0.000 0.452 174 L N 1.091 122.310 121.223 -0.006 0.000 1.997 174 L HA -0.211 4.129 4.340 -0.000 0.000 0.216 174 L C 2.369 179.235 176.870 -0.007 0.000 1.074 174 L CA 1.523 56.364 54.840 0.001 0.000 0.763 174 L CB -0.426 41.641 42.059 0.014 0.000 0.890 174 L HN 0.018 nan 8.230 nan 0.000 0.434 175 L N -0.714 120.504 121.223 -0.007 0.000 2.275 175 L HA -0.162 4.178 4.340 -0.000 0.000 0.215 175 L C 2.520 179.370 176.870 -0.035 0.000 1.119 175 L CA 1.240 56.073 54.840 -0.011 0.000 0.790 175 L CB -0.665 41.388 42.059 -0.010 0.000 0.919 175 L HN 0.488 nan 8.230 nan 0.000 0.443 176 E N 1.135 121.311 120.200 -0.041 0.000 2.028 176 E HA -0.276 4.074 4.350 -0.000 0.000 0.191 176 E C 2.037 178.580 176.600 -0.095 0.000 0.988 176 E CA 1.521 57.889 56.400 -0.053 0.000 0.799 176 E CB 0.074 29.750 29.700 -0.040 0.000 0.755 176 E HN 0.649 nan 8.360 nan 0.000 0.447 177 E N 0.252 120.385 120.200 -0.112 0.000 2.110 177 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 177 E C 1.961 178.299 176.600 -0.438 0.000 0.988 177 E CA 1.200 57.471 56.400 -0.215 0.000 0.804 177 E CB -0.129 29.492 29.700 -0.131 0.000 0.745 177 E HN 0.134 nan 8.360 nan 0.000 0.458 178 E N 0.954 121.015 120.200 -0.232 0.000 2.077 178 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 178 E C 2.208 178.726 176.600 -0.137 0.000 0.989 178 E CA 0.928 57.239 56.400 -0.148 0.000 0.800 178 E CB -0.216 29.500 29.700 0.027 0.000 0.746 178 E HN 0.433 nan 8.360 nan 0.000 0.452 179 L N -0.221 120.943 121.223 -0.099 0.000 2.201 179 L HA -0.051 4.289 4.340 -0.000 0.000 0.212 179 L C 2.214 179.044 176.870 -0.067 0.000 1.105 179 L CA 0.922 55.735 54.840 -0.044 0.000 0.775 179 L CB -0.422 41.623 42.059 -0.023 0.000 0.913 179 L HN 0.156 nan 8.230 nan 0.000 0.440 180 G N -1.614 107.087 108.800 -0.165 0.000 2.625 180 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.214 180 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.214 180 G C 1.073 175.941 174.900 -0.054 0.000 1.132 180 G CA 0.306 45.329 45.100 -0.127 0.000 0.782 180 G HN 0.519 nan 8.290 nan 0.000 0.538 181 H N -1.142 117.947 119.070 0.033 0.000 2.520 181 H HA 0.215 4.770 4.556 -0.001 0.000 0.279 181 H C 2.087 177.435 175.328 0.033 0.000 0.990 181 H CA 0.007 56.075 56.048 0.033 0.000 1.288 181 H CB 0.447 30.235 29.762 0.042 0.000 1.446 181 H HN 0.264 nan 8.280 nan 0.000 0.538 182 L N -0.746 120.562 121.223 0.141 0.000 2.298 182 L HA 0.138 4.478 4.340 -0.000 0.000 0.209 182 L C 1.090 177.996 176.870 0.061 0.000 1.084 182 L CA 0.742 55.637 54.840 0.092 0.000 0.816 182 L CB 0.548 42.654 42.059 0.078 0.000 0.967 182 L HN 0.106 nan 8.230 nan 0.000 0.460 183 T N -2.381 112.202 114.554 0.049 0.000 2.648 183 T HA 0.415 4.765 4.350 -0.000 0.000 0.304 183 T C -1.254 173.462 174.700 0.026 0.000 1.312 183 T CA -0.045 62.077 62.100 0.036 0.000 1.023 183 T CB 1.199 70.088 68.868 0.034 0.000 1.612 183 T HN 0.052 nan 8.240 nan 0.000 0.487 184 T N 1.694 116.261 114.554 0.022 0.000 2.797 184 T HA 0.717 5.066 4.350 -0.000 0.000 0.279 184 T C -0.913 173.796 174.700 0.014 0.000 0.991 184 T CA -0.674 61.435 62.100 0.015 0.000 0.979 184 T CB 0.426 69.303 68.868 0.015 0.000 0.943 184 T HN 0.389 nan 8.240 nan 0.000 0.444 185 L N 3.944 125.171 121.223 0.007 0.000 2.325 185 L HA 0.527 4.867 4.340 -0.000 0.000 0.279 185 L C 1.427 178.300 176.870 0.005 0.000 1.054 185 L CA -0.330 54.514 54.840 0.007 0.000 0.804 185 L CB 1.081 43.139 42.059 -0.002 0.000 1.200 185 L HN 0.887 nan 8.230 nan 0.000 0.436 186 T N -1.707 112.852 114.554 0.007 0.000 3.348 186 T HA 0.044 4.394 4.350 -0.000 0.000 0.233 186 T C 0.377 175.078 174.700 0.002 0.000 0.960 186 T CA 0.176 62.280 62.100 0.005 0.000 1.343 186 T CB 0.006 68.879 68.868 0.008 0.000 1.068 186 T HN 0.556 nan 8.240 nan 0.000 0.410 187 D N 3.337 123.739 120.400 0.003 0.000 2.558 187 D HA 0.265 4.905 4.640 -0.000 0.000 0.221 187 D C -0.661 175.637 176.300 -0.004 0.000 1.143 187 D CA 0.008 54.008 54.000 0.000 0.000 1.010 187 D CB 0.116 40.917 40.800 0.002 0.000 1.068 187 D HN 0.088 nan 8.370 nan 0.000 0.511 188 V N 2.720 122.631 119.914 -0.006 0.000 2.427 188 V HA 0.172 4.292 4.120 -0.000 0.000 0.268 188 V C 0.565 176.652 176.094 -0.011 0.000 1.046 188 V CA -0.647 61.647 62.300 -0.010 0.000 0.970 188 V CB 1.142 32.959 31.823 -0.011 0.000 1.001 188 V HN 0.079 nan 8.190 nan 0.000 0.476 189 V N 4.529 124.434 119.914 -0.014 0.000 2.409 189 V HA 0.473 4.593 4.120 -0.000 0.000 0.291 189 V C -0.047 176.037 176.094 -0.017 0.000 1.020 189 V CA -0.974 61.317 62.300 -0.014 0.000 0.848 189 V CB 1.453 33.267 31.823 -0.014 0.000 0.990 189 V HN 0.822 nan 8.190 nan 0.000 0.430 190 K N 3.645 124.036 120.400 -0.014 0.000 2.404 190 K HA 0.560 4.880 4.320 -0.000 0.000 0.257 190 K C 0.475 177.067 176.600 -0.014 0.000 1.026 190 K CA -0.240 56.038 56.287 -0.015 0.000 0.951 190 K CB 1.886 34.379 32.500 -0.013 0.000 1.203 190 K HN 0.927 nan 8.250 nan 0.000 0.446 191 G N 0.616 109.406 108.800 -0.016 0.000 2.580 191 G HA2 0.314 4.273 3.960 -0.000 0.000 0.278 191 G HA3 0.314 4.273 3.960 -0.000 0.000 0.278 191 G C 0.839 175.731 174.900 -0.013 0.000 1.212 191 G CA -0.487 44.605 45.100 -0.014 0.000 0.939 191 G HN 0.580 nan 8.290 nan 0.000 0.513 192 A N -0.519 122.294 122.820 -0.011 0.000 2.172 192 A HA 0.092 4.412 4.320 -0.000 0.000 0.216 192 A C 1.340 178.918 177.584 -0.010 0.000 1.154 192 A CA 1.881 53.912 52.037 -0.010 0.000 0.701 192 A CB -0.085 18.910 19.000 -0.008 0.000 0.789 192 A HN 0.730 nan 8.150 nan 0.000 0.465 193 D N -1.732 118.660 120.400 -0.013 0.000 2.704 193 D HA 0.087 4.726 4.640 -0.000 0.000 0.291 193 D C -0.216 176.072 176.300 -0.019 0.000 1.610 193 D CA 0.645 54.636 54.000 -0.014 0.000 0.807 193 D CB -0.444 40.348 40.800 -0.012 0.000 1.233 193 D HN 0.342 nan 8.370 nan 0.000 0.445 194 S N -0.203 115.484 115.700 -0.022 0.000 2.607 194 S HA 0.766 5.236 4.470 -0.000 0.000 0.273 194 S C -1.322 173.260 174.600 -0.030 0.000 1.148 194 S CA -0.856 57.327 58.200 -0.029 0.000 0.833 194 S CB 2.837 66.020 63.200 -0.028 0.000 1.130 194 S HN 0.175 nan 8.310 nan 0.000 0.470 195 L N 1.190 122.390 121.223 -0.039 0.000 2.513 195 L HA 0.818 5.158 4.340 -0.000 0.000 0.261 195 L C -1.230 175.610 176.870 -0.050 0.000 0.945 195 L CA 0.199 55.015 54.840 -0.039 0.000 0.848 195 L CB 2.073 44.109 42.059 -0.039 0.000 1.334 195 L HN 1.218 nan 8.230 nan 0.000 0.407 196 S N 3.170 118.845 115.700 -0.041 0.000 2.546 196 S HA 1.060 5.529 4.470 -0.000 0.000 0.274 196 S C -0.889 173.694 174.600 -0.029 0.000 1.121 196 S CA -0.040 58.134 58.200 -0.044 0.000 0.887 196 S CB 1.899 65.077 63.200 -0.037 0.000 1.094 196 S HN 1.575 nan 8.310 nan 0.000 0.474 197 A N 1.809 124.616 122.820 -0.023 0.000 2.610 197 A HA 0.730 5.050 4.320 -0.000 0.000 0.291 197 A C -1.606 175.984 177.584 0.011 0.000 1.086 197 A CA -0.795 51.239 52.037 -0.006 0.000 0.677 197 A CB 0.916 19.912 19.000 -0.006 0.000 1.278 197 A HN 0.742 nan 8.150 nan 0.000 0.414 198 I N 1.038 121.618 120.570 0.017 0.000 2.359 198 I HA 0.478 4.648 4.170 -0.000 0.000 0.294 198 I C -0.732 175.406 176.117 0.036 0.000 0.987 198 I CA -0.335 60.982 61.300 0.029 0.000 1.225 198 I CB 0.838 38.850 38.000 0.020 0.000 1.366 198 I HN 0.499 nan 8.210 nan 0.000 0.466 199 L N 8.093 129.348 121.223 0.053 0.000 2.362 199 L HA 0.545 4.885 4.340 -0.000 0.000 0.275 199 L C -2.161 174.732 176.870 0.038 0.000 0.998 199 L CA -1.532 53.340 54.840 0.053 0.000 0.820 199 L CB 1.965 44.077 42.059 0.088 0.000 1.270 199 L HN 0.378 nan 8.230 nan 0.000 0.415 200 P HA 0.078 nan 4.420 nan 0.000 0.286 200 P C 0.233 177.537 177.300 0.006 0.000 1.293 200 P CA -0.431 62.678 63.100 0.014 0.000 0.770 200 P CB 0.612 32.319 31.700 0.012 0.000 1.206 201 G N 0.153 108.951 108.800 -0.002 0.000 3.401 201 G HA2 0.046 4.006 3.960 -0.000 0.000 0.251 201 G HA3 0.046 4.006 3.960 -0.000 0.000 0.251 201 G C 0.122 175.013 174.900 -0.015 0.000 0.960 201 G CA -0.146 44.946 45.100 -0.014 0.000 1.900 201 G HN 0.294 nan 8.290 nan 0.000 0.645 202 D N 0.662 121.056 120.400 -0.011 0.000 2.502 202 D HA 0.244 4.884 4.640 -0.000 0.000 0.271 202 D C 1.917 178.206 176.300 -0.019 0.000 1.228 202 D CA 0.158 54.154 54.000 -0.008 0.000 1.032 202 D CB -0.654 40.149 40.800 0.006 0.000 0.925 202 D HN 0.266 nan 8.370 nan 0.000 0.248 203 I N 0.944 121.507 120.570 -0.013 0.000 2.752 203 I HA 0.451 4.620 4.170 -0.000 0.000 0.289 203 I C 0.919 176.999 176.117 -0.062 0.000 1.197 203 I CA -0.705 60.581 61.300 -0.023 0.000 1.432 203 I CB -1.099 36.900 38.000 -0.002 0.000 1.359 203 I HN 0.324 nan 8.210 nan 0.000 0.571 204 A N 4.304 127.080 122.820 -0.074 0.000 2.483 204 A HA 0.303 4.623 4.320 -0.000 0.000 0.238 204 A C 1.178 178.656 177.584 -0.177 0.000 1.070 204 A CA 0.360 52.325 52.037 -0.120 0.000 0.770 204 A CB -0.194 18.751 19.000 -0.092 0.000 1.008 204 A HN 0.991 nan 8.150 nan 0.000 0.497 205 E N 1.248 121.256 120.200 -0.320 0.000 2.136 205 E HA -0.272 4.078 4.350 -0.000 0.000 0.202 205 E C 0.764 177.229 176.600 -0.224 0.000 1.019 205 E CA 1.851 57.929 56.400 -0.536 0.000 0.819 205 E CB -0.186 29.014 29.700 -0.835 0.000 0.739 205 E HN 0.766 nan 8.360 nan 0.000 0.458 206 D N 0.847 121.163 120.400 -0.140 0.000 2.123 206 D HA -0.141 4.498 4.640 -0.000 0.000 0.196 206 D C 1.576 177.848 176.300 -0.048 0.000 0.992 206 D CA 1.131 55.092 54.000 -0.065 0.000 0.833 206 D CB -0.343 40.423 40.800 -0.058 0.000 0.954 206 D HN 0.139 nan 8.370 nan 0.000 0.455 207 D N 0.207 120.574 120.400 -0.054 0.000 2.097 207 D HA -0.108 4.532 4.640 -0.000 0.000 0.195 207 D C 2.205 178.488 176.300 -0.028 0.000 0.989 207 D CA 0.393 54.367 54.000 -0.042 0.000 0.827 207 D CB -0.204 40.577 40.800 -0.031 0.000 0.966 207 D HN 0.173 nan 8.370 nan 0.000 0.456 208 I N 1.217 121.793 120.570 0.009 0.000 2.163 208 I HA -0.215 3.954 4.170 -0.000 0.000 0.243 208 I C 2.219 178.379 176.117 0.071 0.000 1.085 208 I CA 1.262 62.608 61.300 0.077 0.000 1.347 208 I CB -1.531 36.594 38.000 0.210 0.000 1.044 208 I HN 0.018 nan 8.210 nan 0.000 0.408 209 T N 1.381 115.994 114.554 0.098 0.000 2.746 209 T HA -0.075 4.274 4.350 -0.000 0.000 0.267 209 T C 2.109 176.771 174.700 -0.063 0.000 1.039 209 T CA 1.459 63.596 62.100 0.063 0.000 1.142 209 T CB -0.324 68.608 68.868 0.106 0.000 0.866 209 T HN 0.457 nan 8.240 nan 0.000 0.444 210 A N 1.696 124.451 122.820 -0.108 0.000 1.883 210 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 210 A C 2.696 179.990 177.584 -0.483 0.000 1.186 210 A CA 2.058 53.961 52.037 -0.223 0.000 0.624 210 A CB -1.116 17.779 19.000 -0.174 0.000 0.822 210 A HN 0.495 nan 8.150 nan 0.000 0.444 211 V N -2.775 116.885 119.914 -0.423 0.000 2.379 211 V HA -0.113 4.007 4.120 -0.000 0.000 0.245 211 V C 2.164 178.042 176.094 -0.360 0.000 1.044 211 V CA 1.689 63.627 62.300 -0.603 0.000 1.036 211 V CB -0.967 30.771 31.823 -0.142 0.000 0.664 211 V HN 0.233 nan 8.190 nan 0.000 0.453 212 L N 0.345 121.480 121.223 -0.145 0.000 2.191 212 L HA -0.050 4.290 4.340 -0.000 0.000 0.212 212 L C 2.513 179.361 176.870 -0.038 0.000 1.103 212 L CA 1.498 56.315 54.840 -0.039 0.000 0.769 212 L CB -1.406 40.643 42.059 -0.017 0.000 0.908 212 L HN 0.484 nan 8.230 nan 0.000 0.438 213 C N -1.004 118.225 119.300 -0.120 0.000 2.485 213 C HA -0.081 4.379 4.460 -0.000 0.000 0.283 213 C C 2.397 177.413 174.990 0.044 0.000 1.478 213 C CA -0.296 58.687 59.018 -0.059 0.000 1.741 213 C CB -1.597 26.093 27.740 -0.083 0.000 1.675 213 C HN 0.356 nan 8.230 nan 0.000 0.573 214 F N 0.313 120.276 119.950 0.022 0.000 2.451 214 F HA -0.034 4.493 4.527 0.000 0.000 0.299 214 F C 1.985 177.794 175.800 0.016 0.000 1.101 214 F CA 1.060 59.072 58.000 0.020 0.000 1.436 214 F CB -0.476 38.539 39.000 0.025 0.000 1.074 214 F HN 0.134 nan 8.300 nan 0.000 0.553 215 V N -0.751 119.279 119.914 0.192 0.000 3.054 215 V HA 0.164 4.284 4.120 -0.000 0.000 0.227 215 V C 0.808 176.939 176.094 0.063 0.000 1.252 215 V CA 0.133 62.498 62.300 0.109 0.000 1.279 215 V CB 0.030 31.906 31.823 0.088 0.000 1.118 215 V HN -0.005 nan 8.190 nan 0.000 0.504 216 I N -1.438 119.158 120.570 0.043 0.000 2.918 216 I HA 0.612 4.781 4.170 -0.000 0.000 0.316 216 I C -0.190 175.934 176.117 0.012 0.000 1.001 216 I CA -0.726 60.585 61.300 0.018 0.000 1.142 216 I CB 0.912 38.912 38.000 -0.000 0.000 1.356 216 I HN 0.004 nan 8.210 nan 0.000 0.524 217 E N 1.502 121.704 120.200 0.003 0.000 2.283 217 E HA 0.315 4.665 4.350 -0.000 0.000 0.267 217 E C 0.784 177.380 176.600 -0.008 0.000 1.045 217 E CA -0.377 56.024 56.400 0.002 0.000 0.884 217 E CB 1.585 31.287 29.700 0.003 0.000 1.106 217 E HN 0.756 nan 8.360 nan 0.000 0.408 218 A N 1.832 124.650 122.820 -0.004 0.000 1.978 218 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 218 A C 1.484 179.064 177.584 -0.007 0.000 1.170 218 A CA 2.184 54.220 52.037 -0.002 0.000 0.636 218 A CB -0.656 18.348 19.000 0.007 0.000 0.810 218 A HN 0.674 nan 8.150 nan 0.000 0.448 219 D N -0.693 119.702 120.400 -0.008 0.000 2.350 219 D HA -0.167 4.473 4.640 -0.000 0.000 0.216 219 D C 1.591 177.876 176.300 -0.025 0.000 0.968 219 D CA 1.271 55.265 54.000 -0.011 0.000 0.894 219 D CB -0.430 40.366 40.800 -0.007 0.000 0.909 219 D HN 0.611 nan 8.370 nan 0.000 0.520 220 Q N -0.447 119.333 119.800 -0.032 0.000 2.392 220 Q HA 0.244 4.584 4.340 -0.000 0.000 0.203 220 Q C 0.250 176.202 176.000 -0.081 0.000 0.917 220 Q CA 0.104 55.879 55.803 -0.046 0.000 0.939 220 Q CB 0.847 29.563 28.738 -0.036 0.000 1.063 220 Q HN 0.433 nan 8.270 nan 0.000 0.516 221 I N 0.226 120.739 120.570 -0.096 0.000 2.437 221 I HA 0.337 4.506 4.170 -0.000 0.000 0.298 221 I C -0.167 175.824 176.117 -0.211 0.000 0.984 221 I CA -0.381 60.806 61.300 -0.189 0.000 1.214 221 I CB 2.099 39.994 38.000 -0.175 0.000 1.365 221 I HN -0.257 nan 8.210 nan 0.000 0.469 222 T N 4.839 119.175 114.554 -0.363 0.000 3.041 222 T HA 0.517 4.867 4.350 -0.000 0.000 0.321 222 T C -0.975 173.466 174.700 -0.432 0.000 1.184 222 T CA -0.468 61.478 62.100 -0.256 0.000 1.050 222 T CB 1.031 69.829 68.868 -0.117 0.000 1.159 222 T HN 0.141 nan 8.240 nan 0.000 0.469 223 F N 1.681 121.624 119.950 -0.010 0.000 2.470 223 F HA 0.754 5.280 4.527 -0.000 0.000 0.329 223 F C 0.604 176.399 175.800 -0.008 0.000 1.072 223 F CA -0.799 57.195 58.000 -0.010 0.000 0.989 223 F CB 1.693 40.687 39.000 -0.011 0.000 1.193 223 F HN 0.450 nan 8.300 nan 0.000 0.481 224 E N 0.102 120.406 120.200 0.174 0.000 2.352 224 E HA 0.389 4.739 4.350 -0.000 0.000 0.280 224 E C -1.430 175.218 176.600 0.081 0.000 0.930 224 E CA -0.661 55.795 56.400 0.093 0.000 0.765 224 E CB 1.757 31.483 29.700 0.044 0.000 1.219 224 E HN 0.638 nan 8.360 nan 0.000 0.434 225 T N 0.782 115.370 114.554 0.055 0.000 2.849 225 T HA 0.474 4.824 4.350 -0.000 0.000 0.284 225 T C -0.472 174.246 174.700 0.030 0.000 1.004 225 T CA -0.673 61.451 62.100 0.039 0.000 1.021 225 T CB 1.364 70.247 68.868 0.026 0.000 1.013 225 T HN 0.310 nan 8.240 nan 0.000 0.527 226 V N 1.094 121.022 119.914 0.023 0.000 2.817 226 V HA 0.490 4.610 4.120 -0.000 0.000 0.303 226 V C -1.031 175.071 176.094 0.013 0.000 1.151 226 V CA -0.920 61.391 62.300 0.017 0.000 0.929 226 V CB 1.937 33.771 31.823 0.018 0.000 1.030 226 V HN 1.057 nan 8.190 nan 0.000 0.427 227 E N 5.645 125.851 120.200 0.010 0.000 2.283 227 E HA 0.772 5.122 4.350 -0.000 0.000 0.267 227 E C 0.013 176.617 176.600 0.006 0.000 1.045 227 E CA -0.424 55.980 56.400 0.007 0.000 0.884 227 E CB 2.064 31.768 29.700 0.006 0.000 1.106 227 E HN 1.108 nan 8.360 nan 0.000 0.408 228 V N 0.000 119.917 119.914 0.005 0.000 2.409 228 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 228 V CA 0.000 62.303 62.300 0.005 0.000 1.235 228 V CB 0.000 31.826 31.823 0.004 0.000 1.184 228 V HN 0.000 nan 8.190 nan 0.000 0.556