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 1ffg_1_D DATA FIRST_RESID 159 DATA SEQUENCE PRRIILSRLK AGEVDLLEEE LGHLTTLTDV VKGADSLSAI LPGDIAEDDI DATA SEQUENCE TAVLCFVIEA DQITFETV 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 0.216 159 P C 0.000 177.317 177.300 0.028 0.000 1.155 159 P CA 0.000 63.111 63.100 0.017 0.000 0.800 159 P CB 0.000 31.710 31.700 0.017 0.000 0.726 160 R N 0.304 120.830 120.500 0.043 0.000 2.670 160 R HA 0.779 5.108 4.340 -0.019 0.000 0.289 160 R C -0.081 176.278 176.300 0.098 0.000 0.965 160 R CA -0.618 55.527 56.100 0.075 0.000 0.899 160 R CB 1.672 32.022 30.300 0.083 0.000 1.173 160 R HN 0.695 nan 8.270 nan 0.000 0.456 161 R N 3.671 124.233 120.500 0.104 0.000 2.393 161 R HA 0.491 4.820 4.340 -0.019 0.000 0.310 161 R C -0.930 175.406 176.300 0.059 0.000 0.968 161 R CA -0.527 55.613 56.100 0.067 0.000 0.867 161 R CB 0.968 31.286 30.300 0.030 0.000 1.124 161 R HN 0.669 nan 8.270 nan 0.000 0.450 162 I N 5.921 126.481 120.570 -0.016 0.000 2.404 162 I HA 0.414 4.572 4.170 -0.019 0.000 0.293 162 I C -1.122 174.877 176.117 -0.197 0.000 0.992 162 I CA -0.904 60.262 61.300 -0.223 0.000 1.149 162 I CB 1.152 39.018 38.000 -0.224 0.000 1.315 162 I HN 0.656 nan 8.210 nan 0.000 0.446 163 I N 8.055 128.469 120.570 -0.259 0.000 2.447 163 I HA 0.357 4.515 4.170 -0.019 0.000 0.287 163 I C -1.006 175.002 176.117 -0.183 0.000 1.023 163 I CA -0.587 60.614 61.300 -0.165 0.000 1.083 163 I CB 1.779 39.710 38.000 -0.116 0.000 1.245 163 I HN 0.365 nan 8.210 nan 0.000 0.434 164 L N 5.546 126.690 121.223 -0.133 0.000 2.313 164 L HA 0.581 4.909 4.340 -0.019 0.000 0.283 164 L C -0.224 176.602 176.870 -0.073 0.000 1.013 164 L CA -0.256 54.517 54.840 -0.111 0.000 0.816 164 L CB 1.768 43.769 42.059 -0.095 0.000 1.236 164 L HN 0.559 nan 8.230 nan 0.000 0.419 165 S N 1.294 116.956 115.700 -0.062 0.000 2.648 165 S HA 0.595 5.053 4.470 -0.019 0.000 0.305 165 S C -0.040 174.541 174.600 -0.032 0.000 1.094 165 S CA -0.819 57.355 58.200 -0.043 0.000 0.983 165 S CB 1.867 65.043 63.200 -0.041 0.000 1.101 165 S HN 0.641 nan 8.310 nan 0.000 0.514 166 R N 0.060 120.546 120.500 -0.024 0.000 3.531 166 R HA -0.133 4.195 4.340 -0.019 0.000 0.280 166 R C -0.937 175.354 176.300 -0.014 0.000 1.130 166 R CA 0.248 56.338 56.100 -0.017 0.000 0.757 166 R CB -2.007 28.284 30.300 -0.015 0.000 1.218 166 R HN 0.501 nan 8.270 nan 0.000 0.454 167 L N 0.587 121.800 121.223 -0.016 0.000 2.371 167 L HA 0.253 4.582 4.340 -0.019 0.000 0.272 167 L C 1.002 177.867 176.870 -0.008 0.000 1.124 167 L CA -0.155 54.678 54.840 -0.012 0.000 0.816 167 L CB 0.866 42.915 42.059 -0.016 0.000 1.129 167 L HN 0.092 nan 8.230 nan 0.000 0.448 168 K N 1.384 121.781 120.400 -0.004 0.000 2.179 168 K HA 0.548 4.857 4.320 -0.019 0.000 0.238 168 K C -0.004 176.595 176.600 -0.002 0.000 1.033 168 K CA -0.769 55.517 56.287 -0.002 0.000 0.926 168 K CB 0.522 33.023 32.500 0.001 0.000 1.151 168 K HN 0.670 nan 8.250 nan 0.000 0.492 169 A N 0.518 123.338 122.820 -0.001 0.000 2.566 169 A HA 0.329 4.638 4.320 -0.019 0.000 0.245 169 A C 1.221 178.805 177.584 0.000 0.000 1.056 169 A CA 0.908 52.945 52.037 -0.001 0.000 0.757 169 A CB -1.287 17.713 19.000 -0.001 0.000 0.979 169 A HN 0.870 nan 8.150 nan 0.000 0.508 170 G N 1.844 110.643 108.800 -0.001 0.000 2.267 170 G HA2 -0.308 3.640 3.960 -0.019 0.000 0.257 170 G HA3 -0.308 3.640 3.960 -0.019 0.000 0.257 170 G C 0.768 175.668 174.900 0.000 0.000 0.998 170 G CA 0.849 45.949 45.100 0.000 0.000 0.620 170 G HN 0.781 nan 8.290 nan 0.000 0.529 171 E N 0.014 120.213 120.200 -0.000 0.000 2.208 171 E HA 0.075 4.413 4.350 -0.019 0.000 0.193 171 E C 2.583 179.180 176.600 -0.007 0.000 0.988 171 E CA 0.957 57.357 56.400 -0.000 0.000 0.828 171 E CB -0.023 29.678 29.700 0.001 0.000 0.763 171 E HN 0.455 nan 8.360 nan 0.000 0.478 172 V N 2.005 121.913 119.914 -0.010 0.000 2.233 172 V HA -0.281 3.828 4.120 -0.019 0.000 0.247 172 V C 1.681 177.766 176.094 -0.016 0.000 1.050 172 V CA 2.161 64.452 62.300 -0.015 0.000 1.010 172 V CB -0.408 31.407 31.823 -0.014 0.000 0.637 172 V HN 0.212 nan 8.190 nan 0.000 0.444 173 D N -0.265 120.128 120.400 -0.012 0.000 2.144 173 D HA -0.136 4.492 4.640 -0.019 0.000 0.199 173 D C 1.912 178.202 176.300 -0.016 0.000 0.984 173 D CA 1.068 55.060 54.000 -0.014 0.000 0.834 173 D CB -0.391 40.404 40.800 -0.008 0.000 0.955 173 D HN 0.337 nan 8.370 nan 0.000 0.465 174 L N 0.580 121.798 121.223 -0.008 0.000 1.994 174 L HA -0.107 4.221 4.340 -0.019 0.000 0.208 174 L C 2.110 178.973 176.870 -0.011 0.000 1.071 174 L CA 1.491 56.329 54.840 -0.002 0.000 0.745 174 L CB -0.630 41.436 42.059 0.012 0.000 0.892 174 L HN 0.005 nan 8.230 nan 0.000 0.431 175 L N -0.518 120.699 121.223 -0.010 0.000 2.131 175 L HA -0.208 4.121 4.340 -0.019 0.000 0.210 175 L C 2.597 179.445 176.870 -0.037 0.000 1.092 175 L CA 1.610 56.441 54.840 -0.015 0.000 0.759 175 L CB -0.659 41.392 42.059 -0.014 0.000 0.903 175 L HN 0.486 nan 8.230 nan 0.000 0.435 176 E N 0.568 120.743 120.200 -0.041 0.000 2.051 176 E HA -0.300 4.038 4.350 -0.019 0.000 0.192 176 E C 2.081 178.627 176.600 -0.090 0.000 0.991 176 E CA 1.538 57.907 56.400 -0.051 0.000 0.799 176 E CB 0.037 29.713 29.700 -0.039 0.000 0.748 176 E HN 0.500 nan 8.360 nan 0.000 0.449 177 E N 0.062 120.199 120.200 -0.105 0.000 2.051 177 E HA -0.229 4.109 4.350 -0.019 0.000 0.192 177 E C 1.997 178.360 176.600 -0.395 0.000 0.991 177 E CA 1.202 57.484 56.400 -0.196 0.000 0.799 177 E CB 0.072 29.702 29.700 -0.116 0.000 0.748 177 E HN 0.214 nan 8.360 nan 0.000 0.449 178 E N 0.659 120.725 120.200 -0.223 0.000 2.058 178 E HA -0.191 4.147 4.350 -0.019 0.000 0.194 178 E C 2.337 178.857 176.600 -0.133 0.000 0.997 178 E CA 0.850 57.155 56.400 -0.157 0.000 0.801 178 E CB -0.309 29.405 29.700 0.024 0.000 0.746 178 E HN 0.402 nan 8.360 nan 0.000 0.450 179 L N 0.238 121.409 121.223 -0.087 0.000 2.083 179 L HA -0.110 4.218 4.340 -0.019 0.000 0.209 179 L C 2.465 179.304 176.870 -0.051 0.000 1.083 179 L CA 1.211 56.029 54.840 -0.035 0.000 0.752 179 L CB -0.659 41.389 42.059 -0.017 0.000 0.899 179 L HN 0.197 nan 8.230 nan 0.000 0.433 180 G N -1.315 107.409 108.800 -0.127 0.000 2.462 180 G HA2 -0.260 3.689 3.960 -0.019 0.000 0.220 180 G HA3 -0.260 3.689 3.960 -0.019 0.000 0.220 180 G C 1.169 176.052 174.900 -0.027 0.000 1.121 180 G CA 0.725 45.767 45.100 -0.097 0.000 0.758 180 G HN 0.525 nan 8.290 nan 0.000 0.559 181 H N -0.475 118.615 119.070 0.032 0.000 2.502 181 H HA 0.190 4.740 4.556 -0.011 0.000 0.283 181 H C 2.263 177.610 175.328 0.032 0.000 1.015 181 H CA 0.394 56.461 56.048 0.033 0.000 1.298 181 H CB 0.176 29.964 29.762 0.042 0.000 1.411 181 H HN 0.313 nan 8.280 nan 0.000 0.556 182 L N -1.107 120.195 121.223 0.131 0.000 2.408 182 L HA 0.187 4.516 4.340 -0.019 0.000 0.215 182 L C 0.952 177.856 176.870 0.057 0.000 1.081 182 L CA 0.276 55.168 54.840 0.087 0.000 0.840 182 L CB 0.638 42.740 42.059 0.072 0.000 1.002 182 L HN 0.058 nan 8.230 nan 0.000 0.468 183 T N -1.651 112.932 114.554 0.047 0.000 2.661 183 T HA 0.300 4.638 4.350 -0.019 0.000 0.305 183 T C -1.234 173.482 174.700 0.028 0.000 1.441 183 T CA -0.341 61.780 62.100 0.035 0.000 0.999 183 T CB 1.907 70.796 68.868 0.035 0.000 1.650 183 T HN -0.156 nan 8.240 nan 0.000 0.489 184 T N 2.589 117.157 114.554 0.023 0.000 2.758 184 T HA 0.603 4.941 4.350 -0.019 0.000 0.285 184 T C -0.359 174.351 174.700 0.016 0.000 0.981 184 T CA -0.466 61.644 62.100 0.018 0.000 0.965 184 T CB 0.279 69.157 68.868 0.016 0.000 0.927 184 T HN 0.381 nan 8.240 nan 0.000 0.448 185 L N 4.054 125.283 121.223 0.010 0.000 2.334 185 L HA 0.610 4.939 4.340 -0.019 0.000 0.277 185 L C 0.924 177.798 176.870 0.007 0.000 1.075 185 L CA -0.669 54.177 54.840 0.009 0.000 0.804 185 L CB 1.083 43.142 42.059 -0.000 0.000 1.174 185 L HN 0.727 nan 8.230 nan 0.000 0.438 186 T N -2.612 111.947 114.554 0.008 0.000 2.901 186 T HA 0.318 4.657 4.350 -0.019 0.000 0.293 186 T C -0.219 174.484 174.700 0.004 0.000 1.084 186 T CA -0.714 61.390 62.100 0.006 0.000 1.008 186 T CB 1.842 70.714 68.868 0.008 0.000 1.170 186 T HN 0.603 nan 8.240 nan 0.000 0.509 187 D N 0.161 120.562 120.400 0.002 0.000 2.697 187 D HA -0.146 4.482 4.640 -0.019 0.000 0.235 187 D C -0.331 175.967 176.300 -0.003 0.000 1.167 187 D CA 0.353 54.353 54.000 -0.000 0.000 0.656 187 D CB -1.338 39.463 40.800 0.002 0.000 1.025 187 D HN 0.604 nan 8.370 nan 0.000 0.419 188 V N 1.029 120.940 119.914 -0.005 0.000 2.470 188 V HA 0.226 4.334 4.120 -0.019 0.000 0.276 188 V C 0.934 177.021 176.094 -0.011 0.000 1.040 188 V CA -0.427 61.867 62.300 -0.010 0.000 1.008 188 V CB 1.578 33.395 31.823 -0.011 0.000 0.990 188 V HN 0.141 nan 8.190 nan 0.000 0.477 189 V N 6.417 126.322 119.914 -0.014 0.000 2.334 189 V HA 0.351 4.460 4.120 -0.019 0.000 0.281 189 V C 0.149 176.233 176.094 -0.017 0.000 1.016 189 V CA -0.878 61.414 62.300 -0.015 0.000 0.832 189 V CB 1.231 33.045 31.823 -0.015 0.000 0.999 189 V HN 0.792 nan 8.190 nan 0.000 0.439 190 K N 4.001 124.392 120.400 -0.015 0.000 2.281 190 K HA 0.592 4.900 4.320 -0.019 0.000 0.272 190 K C 0.475 177.067 176.600 -0.014 0.000 1.048 190 K CA -0.193 56.084 56.287 -0.016 0.000 0.898 190 K CB 1.996 34.488 32.500 -0.014 0.000 1.128 190 K HN 0.818 nan 8.250 nan 0.000 0.460 191 G N 0.741 109.531 108.800 -0.016 0.000 2.552 191 G HA2 0.401 4.350 3.960 -0.019 0.000 0.318 191 G HA3 0.401 4.350 3.960 -0.019 0.000 0.318 191 G C 0.824 175.717 174.900 -0.013 0.000 1.240 191 G CA -0.448 44.644 45.100 -0.014 0.000 1.002 191 G HN 0.531 nan 8.290 nan 0.000 0.493 192 A N -0.348 122.466 122.820 -0.011 0.000 1.940 192 A HA 0.001 4.310 4.320 -0.019 0.000 0.219 192 A C 1.474 179.052 177.584 -0.011 0.000 1.176 192 A CA 2.416 54.447 52.037 -0.010 0.000 0.631 192 A CB -0.217 18.778 19.000 -0.008 0.000 0.814 192 A HN 0.658 nan 8.150 nan 0.000 0.446 193 D N -2.079 118.314 120.400 -0.013 0.000 2.692 193 D HA 0.221 4.850 4.640 -0.019 0.000 0.290 193 D C -0.120 176.168 176.300 -0.019 0.000 1.455 193 D CA 0.462 54.453 54.000 -0.014 0.000 0.796 193 D CB -0.549 40.244 40.800 -0.012 0.000 1.131 193 D HN 0.334 nan 8.370 nan 0.000 0.467 194 S N -0.514 115.173 115.700 -0.022 0.000 2.588 194 S HA 0.770 5.228 4.470 -0.019 0.000 0.275 194 S C -1.357 173.225 174.600 -0.031 0.000 1.130 194 S CA -0.976 57.206 58.200 -0.029 0.000 0.855 194 S CB 2.439 65.622 63.200 -0.029 0.000 1.116 194 S HN 0.219 nan 8.310 nan 0.000 0.472 195 L N 1.700 122.899 121.223 -0.041 0.000 2.505 195 L HA 0.807 5.136 4.340 -0.019 0.000 0.266 195 L C -0.812 176.026 176.870 -0.053 0.000 0.954 195 L CA 0.178 54.993 54.840 -0.041 0.000 0.852 195 L CB 2.000 44.035 42.059 -0.041 0.000 1.282 195 L HN 1.156 nan 8.230 nan 0.000 0.403 196 S N 3.505 119.179 115.700 -0.043 0.000 2.599 196 S HA 1.074 5.533 4.470 -0.019 0.000 0.287 196 S C -0.680 173.901 174.600 -0.032 0.000 1.105 196 S CA -0.035 58.137 58.200 -0.048 0.000 0.899 196 S CB 2.101 65.276 63.200 -0.040 0.000 1.100 196 S HN 1.619 nan 8.310 nan 0.000 0.482 197 A N 1.016 123.820 122.820 -0.026 0.000 2.566 197 A HA 0.697 5.006 4.320 -0.019 0.000 0.290 197 A C -1.631 175.957 177.584 0.007 0.000 1.071 197 A CA -0.869 51.163 52.037 -0.009 0.000 0.658 197 A CB 0.570 19.565 19.000 -0.008 0.000 1.285 197 A HN 0.867 nan 8.150 nan 0.000 0.427 198 I N 0.994 121.573 120.570 0.015 0.000 2.359 198 I HA 0.474 4.633 4.170 -0.019 0.000 0.294 198 I C -0.729 175.409 176.117 0.035 0.000 0.987 198 I CA -0.452 60.864 61.300 0.027 0.000 1.225 198 I CB 1.370 39.382 38.000 0.020 0.000 1.366 198 I HN 0.482 nan 8.210 nan 0.000 0.466 199 L N 6.863 128.118 121.223 0.054 0.000 2.341 199 L HA 0.561 4.890 4.340 -0.019 0.000 0.267 199 L C -2.444 174.449 176.870 0.039 0.000 1.009 199 L CA -2.136 52.736 54.840 0.054 0.000 0.819 199 L CB 1.688 43.801 42.059 0.091 0.000 1.323 199 L HN 0.244 nan 8.230 nan 0.000 0.425 200 P HA -0.014 nan 4.420 nan 0.000 0.266 200 P C 0.722 178.027 177.300 0.008 0.000 1.195 200 P CA 0.160 63.269 63.100 0.015 0.000 0.768 200 P CB 0.704 32.410 31.700 0.011 0.000 0.838 201 G N 1.863 110.664 108.800 0.003 0.000 2.535 201 G HA2 -0.243 3.705 3.960 -0.019 0.000 0.218 201 G HA3 -0.243 3.705 3.960 -0.019 0.000 0.218 201 G C 1.228 176.115 174.900 -0.022 0.000 1.122 201 G CA 0.410 45.505 45.100 -0.008 0.000 0.769 201 G HN 0.412 nan 8.290 nan 0.000 0.549 202 D N 0.980 121.370 120.400 -0.018 0.000 2.092 202 D HA -0.112 4.517 4.640 -0.019 0.000 0.193 202 D C 1.587 177.864 176.300 -0.038 0.000 0.994 202 D CA 0.537 54.523 54.000 -0.023 0.000 0.828 202 D CB -0.455 40.338 40.800 -0.012 0.000 0.963 202 D HN 0.461 nan 8.370 nan 0.000 0.450 203 I N -0.545 120.003 120.570 -0.037 0.000 3.325 203 I HA -0.104 4.055 4.170 -0.019 0.000 0.354 203 I C -0.033 176.020 176.117 -0.106 0.000 1.171 203 I CA -0.285 60.982 61.300 -0.055 0.000 1.515 203 I CB -0.137 37.839 38.000 -0.040 0.000 1.267 203 I HN -0.042 nan 8.210 nan 0.000 0.496 204 A N 5.034 127.795 122.820 -0.098 0.000 2.391 204 A HA 0.321 4.630 4.320 -0.019 0.000 0.316 204 A C 1.102 178.572 177.584 -0.189 0.000 1.381 204 A CA -0.558 51.404 52.037 -0.126 0.000 0.998 204 A CB -0.204 18.747 19.000 -0.081 0.000 1.147 204 A HN 0.921 nan 8.150 nan 0.000 0.545 205 E N 1.755 121.750 120.200 -0.342 0.000 2.130 205 E HA -0.232 4.107 4.350 -0.019 0.000 0.196 205 E C 0.703 177.143 176.600 -0.267 0.000 0.998 205 E CA 1.597 57.642 56.400 -0.592 0.000 0.806 205 E CB 0.058 29.189 29.700 -0.948 0.000 0.738 205 E HN 0.798 nan 8.360 nan 0.000 0.459 206 D N 0.623 120.922 120.400 -0.170 0.000 2.123 206 D HA -0.153 4.475 4.640 -0.019 0.000 0.196 206 D C 1.483 177.746 176.300 -0.061 0.000 0.992 206 D CA 1.070 55.020 54.000 -0.084 0.000 0.833 206 D CB 0.012 40.769 40.800 -0.072 0.000 0.954 206 D HN 0.126 nan 8.370 nan 0.000 0.455 207 D N 0.470 120.830 120.400 -0.067 0.000 2.097 207 D HA -0.067 4.562 4.640 -0.019 0.000 0.197 207 D C 2.286 178.563 176.300 -0.039 0.000 0.984 207 D CA 0.338 54.306 54.000 -0.053 0.000 0.826 207 D CB -0.300 40.475 40.800 -0.042 0.000 0.973 207 D HN 0.295 nan 8.370 nan 0.000 0.460 208 I N 0.938 121.504 120.570 -0.007 0.000 2.208 208 I HA -0.257 3.902 4.170 -0.019 0.000 0.245 208 I C 2.248 178.407 176.117 0.070 0.000 1.097 208 I CA 1.072 62.409 61.300 0.061 0.000 1.363 208 I CB -0.311 37.790 38.000 0.169 0.000 1.051 208 I HN -0.003 nan 8.210 nan 0.000 0.413 209 T N 0.762 115.372 114.554 0.093 0.000 2.674 209 T HA -0.179 4.159 4.350 -0.019 0.000 0.265 209 T C 2.093 176.769 174.700 -0.040 0.000 1.039 209 T CA 1.534 63.681 62.100 0.079 0.000 1.150 209 T CB -0.399 68.534 68.868 0.107 0.000 0.864 209 T HN 0.483 nan 8.240 nan 0.000 0.427 210 A N 0.936 123.702 122.820 -0.089 0.000 1.908 210 A HA -0.093 4.215 4.320 -0.019 0.000 0.218 210 A C 2.604 179.948 177.584 -0.400 0.000 1.181 210 A CA 1.629 53.550 52.037 -0.193 0.000 0.627 210 A CB -1.107 17.794 19.000 -0.165 0.000 0.818 210 A HN 0.359 nan 8.150 nan 0.000 0.445 211 V N -0.558 119.153 119.914 -0.337 0.000 2.307 211 V HA -0.197 3.912 4.120 -0.019 0.000 0.245 211 V C 2.444 178.365 176.094 -0.288 0.000 1.045 211 V CA 1.756 63.785 62.300 -0.452 0.000 1.024 211 V CB -0.700 31.042 31.823 -0.135 0.000 0.651 211 V HN 0.477 nan 8.190 nan 0.000 0.449 212 L N -0.481 120.676 121.223 -0.111 0.000 2.191 212 L HA -0.144 4.185 4.340 -0.019 0.000 0.212 212 L C 2.235 179.094 176.870 -0.019 0.000 1.103 212 L CA 1.594 56.419 54.840 -0.024 0.000 0.769 212 L CB -1.122 40.934 42.059 -0.004 0.000 0.908 212 L HN 0.389 nan 8.230 nan 0.000 0.438 213 C N -1.323 117.928 119.300 -0.082 0.000 2.511 213 C HA -0.064 4.385 4.460 -0.019 0.000 0.277 213 C C 2.569 177.592 174.990 0.055 0.000 1.451 213 C CA -0.163 58.835 59.018 -0.033 0.000 1.735 213 C CB -1.765 25.943 27.740 -0.053 0.000 1.704 213 C HN 0.437 nan 8.230 nan 0.000 0.571 214 F N -0.086 119.877 119.950 0.023 0.000 2.234 214 F HA -0.130 4.393 4.527 -0.007 0.000 0.299 214 F C 2.190 177.999 175.800 0.016 0.000 1.087 214 F CA 1.015 59.027 58.000 0.020 0.000 1.340 214 F CB 0.080 39.095 39.000 0.026 0.000 1.031 214 F HN 0.094 nan 8.300 nan 0.000 0.500 215 V N -0.169 119.867 119.914 0.204 0.000 2.908 215 V HA 0.066 4.174 4.120 -0.019 0.000 0.240 215 V C 0.656 176.789 176.094 0.065 0.000 1.117 215 V CA 0.522 62.890 62.300 0.113 0.000 1.133 215 V CB 0.227 32.107 31.823 0.094 0.000 0.857 215 V HN 0.114 nan 8.190 nan 0.000 0.478 216 I N -2.996 117.602 120.570 0.048 0.000 3.436 216 I HA 0.674 4.833 4.170 -0.019 0.000 0.296 216 I C -0.505 175.624 176.117 0.019 0.000 1.143 216 I CA -0.988 60.326 61.300 0.024 0.000 1.009 216 I CB 1.365 39.368 38.000 0.006 0.000 1.301 216 I HN -0.137 nan 8.210 nan 0.000 0.503 217 E N 0.755 120.960 120.200 0.009 0.000 2.250 217 E HA 0.383 4.722 4.350 -0.019 0.000 0.269 217 E C 0.705 177.304 176.600 -0.001 0.000 1.018 217 E CA -0.390 56.014 56.400 0.007 0.000 0.873 217 E CB 1.750 31.454 29.700 0.006 0.000 1.134 217 E HN 0.729 nan 8.360 nan 0.000 0.403 218 A N 1.980 124.801 122.820 0.002 0.000 1.978 218 A HA -0.237 4.072 4.320 -0.019 0.000 0.220 218 A C 1.392 178.976 177.584 -0.000 0.000 1.170 218 A CA 2.206 54.246 52.037 0.005 0.000 0.636 218 A CB -0.665 18.342 19.000 0.012 0.000 0.810 218 A HN 0.662 nan 8.150 nan 0.000 0.448 219 D N -0.646 119.753 120.400 -0.003 0.000 2.350 219 D HA -0.149 4.479 4.640 -0.019 0.000 0.216 219 D C 1.523 177.811 176.300 -0.021 0.000 0.968 219 D CA 1.113 55.108 54.000 -0.007 0.000 0.894 219 D CB -0.472 40.326 40.800 -0.004 0.000 0.909 219 D HN 0.613 nan 8.370 nan 0.000 0.520 220 Q N -0.344 119.439 119.800 -0.027 0.000 2.360 220 Q HA 0.263 4.592 4.340 -0.019 0.000 0.202 220 Q C 0.028 175.983 176.000 -0.075 0.000 0.915 220 Q CA 0.093 55.871 55.803 -0.042 0.000 0.943 220 Q CB 0.693 29.411 28.738 -0.033 0.000 1.064 220 Q HN 0.426 nan 8.270 nan 0.000 0.511 221 I N 0.623 121.142 120.570 -0.084 0.000 2.389 221 I HA 0.294 4.452 4.170 -0.019 0.000 0.288 221 I C -0.416 175.587 176.117 -0.189 0.000 0.999 221 I CA -0.390 60.809 61.300 -0.168 0.000 1.129 221 I CB 2.109 40.029 38.000 -0.133 0.000 1.288 221 I HN -0.199 nan 8.210 nan 0.000 0.444 222 T N 5.827 120.195 114.554 -0.310 0.000 2.861 222 T HA 0.620 4.958 4.350 -0.019 0.000 0.287 222 T C -0.838 173.613 174.700 -0.415 0.000 1.003 222 T CA -0.424 61.539 62.100 -0.230 0.000 0.977 222 T CB 1.243 70.042 68.868 -0.116 0.000 0.996 222 T HN 0.128 nan 8.240 nan 0.000 0.448 223 F N 2.099 122.044 119.950 -0.010 0.000 2.532 223 F HA 0.627 5.142 4.527 -0.021 0.000 0.321 223 F C 0.503 176.298 175.800 -0.008 0.000 1.089 223 F CA -0.790 57.204 58.000 -0.009 0.000 0.926 223 F CB 1.957 40.950 39.000 -0.011 0.000 1.168 223 F HN 0.623 nan 8.300 nan 0.000 0.459 224 E N -0.429 119.876 120.200 0.176 0.000 2.423 224 E HA 0.479 4.818 4.350 -0.019 0.000 0.280 224 E C -1.732 174.916 176.600 0.080 0.000 1.030 224 E CA -1.165 55.294 56.400 0.098 0.000 0.812 224 E CB 1.683 31.414 29.700 0.051 0.000 1.313 224 E HN 0.345 nan 8.360 nan 0.000 0.456 225 T N 1.167 115.752 114.554 0.051 0.000 2.817 225 T HA 0.353 4.691 4.350 -0.019 0.000 0.293 225 T C 0.117 174.834 174.700 0.028 0.000 0.964 225 T CA -0.564 61.558 62.100 0.037 0.000 1.085 225 T CB 1.219 70.102 68.868 0.025 0.000 0.921 225 T HN 0.440 nan 8.240 nan 0.000 0.502 226 V N 0.000 119.930 119.914 0.026 0.000 0.000 226 V HA 0.000 4.108 4.120 -0.019 0.000 0.000 226 V CA 0.000 62.311 62.300 0.019 0.000 0.000 226 V CB 0.000 31.834 31.823 0.019 0.000 0.000 226 V HN 0.000 nan 8.190 nan 0.000 0.000