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 3m8a_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDSNTMSSFQ VDCFLWHIRK RFADNGLGDA PFLDRLRRDQ KSLKGRGNTL DATA SEQUENCE GLDIETATLV GKQIVEWILK E 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.285 176.300 -0.025 0.000 0.000 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.000 1 M CB 0.000 32.581 32.600 -0.032 0.000 0.000 2 D N 2.251 122.638 120.400 -0.023 0.000 2.896 2 D HA 0.309 4.949 4.640 -0.000 0.000 0.241 2 D C 0.481 176.775 176.300 -0.010 0.000 1.188 2 D CA -0.024 53.967 54.000 -0.015 0.000 0.879 2 D CB 2.280 43.072 40.800 -0.012 0.000 1.553 2 D HN 0.745 nan 8.370 nan 0.000 0.515 3 S N 2.207 117.901 115.700 -0.010 0.000 2.402 3 S HA -0.177 4.292 4.470 -0.000 0.000 0.229 3 S C 1.274 175.874 174.600 -0.000 0.000 1.021 3 S CA 1.026 59.222 58.200 -0.007 0.000 0.974 3 S CB -0.035 63.156 63.200 -0.015 0.000 0.800 3 S HN 0.300 nan 8.310 nan 0.000 0.484 4 N N 1.347 120.047 118.700 -0.001 0.000 2.309 4 N HA 0.038 4.778 4.740 -0.000 0.000 0.182 4 N C 1.639 177.163 175.510 0.023 0.000 1.018 4 N CA 1.599 54.653 53.050 0.005 0.000 0.876 4 N CB -0.730 37.757 38.487 0.001 0.000 0.972 4 N HN 0.523 nan 8.380 nan 0.000 0.434 5 T N 0.409 114.976 114.554 0.021 0.000 2.812 5 T HA 0.009 4.359 4.350 -0.000 0.000 0.264 5 T C 1.891 176.633 174.700 0.071 0.000 1.042 5 T CA 0.864 62.984 62.100 0.034 0.000 1.140 5 T CB -0.057 68.813 68.868 0.004 0.000 0.870 5 T HN 0.205 nan 8.240 nan 0.000 0.445 6 M N 1.595 121.229 119.600 0.056 0.000 2.099 6 M HA -0.075 4.405 4.480 -0.000 0.000 0.262 6 M C 2.757 179.135 176.300 0.130 0.000 1.067 6 M CA 1.583 56.942 55.300 0.097 0.000 1.124 6 M CB -0.570 32.059 32.600 0.049 0.000 1.353 6 M HN 0.343 nan 8.290 nan 0.000 0.410 7 S N -0.443 115.298 115.700 0.068 0.000 2.423 7 S HA -0.053 4.416 4.470 -0.000 0.000 0.231 7 S C 1.862 176.499 174.600 0.062 0.000 1.014 7 S CA 1.392 59.620 58.200 0.046 0.000 0.965 7 S CB -0.482 62.719 63.200 0.002 0.000 0.785 7 S HN 0.326 nan 8.310 nan 0.000 0.495 8 S N 1.196 116.945 115.700 0.082 0.000 2.387 8 S HA 0.109 4.578 4.470 -0.000 0.000 0.226 8 S C 1.311 175.982 174.600 0.120 0.000 1.026 8 S CA 0.911 59.163 58.200 0.085 0.000 0.972 8 S CB -0.539 62.709 63.200 0.079 0.000 0.814 8 S HN 0.604 nan 8.310 nan 0.000 0.477 9 F N 2.529 122.489 119.950 0.016 0.000 2.146 9 F HA -0.107 4.419 4.527 -0.000 0.000 0.298 9 F C 2.257 178.080 175.800 0.038 0.000 1.096 9 F CA 1.403 59.413 58.000 0.017 0.000 1.275 9 F CB -0.564 38.436 39.000 0.001 0.000 1.008 9 F HN 0.142 nan 8.300 nan 0.000 0.480 10 Q N -0.460 119.326 119.800 -0.024 0.000 2.050 10 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 10 Q C 2.398 178.375 176.000 -0.037 0.000 0.980 10 Q CA 1.935 57.689 55.803 -0.081 0.000 0.840 10 Q CB -0.723 28.024 28.738 0.015 0.000 0.898 10 Q HN 0.402 nan 8.270 nan 0.000 0.424 11 V N 1.204 121.130 119.914 0.021 0.000 2.358 11 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 11 V C 1.287 177.431 176.094 0.082 0.000 1.047 11 V CA 2.014 64.365 62.300 0.085 0.000 1.035 11 V CB -0.256 31.615 31.823 0.081 0.000 0.658 11 V HN 0.370 nan 8.190 nan 0.000 0.452 12 D N -0.789 119.619 120.400 0.013 0.000 2.144 12 D HA -0.153 4.486 4.640 -0.000 0.000 0.199 12 D C 2.185 178.487 176.300 0.004 0.000 0.984 12 D CA 1.675 55.682 54.000 0.011 0.000 0.834 12 D CB -0.457 40.345 40.800 0.003 0.000 0.955 12 D HN 0.513 nan 8.370 nan 0.000 0.465 13 C N 0.273 119.490 119.300 -0.138 0.000 2.432 13 C HA -0.143 4.316 4.460 -0.000 0.000 0.277 13 C C 2.495 177.583 174.990 0.163 0.000 1.249 13 C CA 0.118 59.074 59.018 -0.103 0.000 1.725 13 C CB -1.142 26.391 27.740 -0.345 0.000 2.028 13 C HN 0.262 nan 8.230 nan 0.000 0.477 14 F N 1.210 121.178 119.950 0.031 0.000 2.206 14 F HA 0.001 4.528 4.527 -0.000 0.000 0.298 14 F C 2.050 177.941 175.800 0.153 0.000 1.090 14 F CA 1.371 59.432 58.000 0.102 0.000 1.323 14 F CB -0.499 38.529 39.000 0.048 0.000 1.028 14 F HN 0.112 nan 8.300 nan 0.000 0.492 15 L N -1.629 119.590 121.223 -0.007 0.000 2.141 15 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 15 L C 2.253 179.075 176.870 -0.081 0.000 1.094 15 L CA 1.356 56.140 54.840 -0.093 0.000 0.763 15 L CB -0.962 41.099 42.059 0.003 0.000 0.908 15 L HN 0.350 nan 8.230 nan 0.000 0.437 16 W N 0.620 121.854 121.300 -0.109 0.000 2.358 16 W HA -0.255 4.404 4.660 -0.001 0.000 0.303 16 W C 2.778 179.254 176.519 -0.072 0.000 1.208 16 W CA 2.038 59.331 57.345 -0.086 0.000 1.274 16 W CB -0.203 29.220 29.460 -0.062 0.000 1.138 16 W HN 0.228 nan 8.180 nan 0.000 0.515 17 H N -0.297 118.768 119.070 -0.008 0.000 2.387 17 H HA -0.161 4.395 4.556 -0.000 0.000 0.299 17 H C 2.060 177.197 175.328 -0.319 0.000 1.090 17 H CA 2.917 58.891 56.048 -0.122 0.000 1.332 17 H CB -0.463 29.296 29.762 -0.006 0.000 1.386 17 H HN 0.198 nan 8.280 nan 0.000 0.516 18 I N 0.084 120.365 120.570 -0.481 0.000 2.179 18 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 18 I C 2.547 178.492 176.117 -0.288 0.000 1.088 18 I CA 1.349 62.397 61.300 -0.420 0.000 1.357 18 I CB -0.322 37.456 38.000 -0.370 0.000 1.051 18 I HN 0.274 nan 8.210 nan 0.000 0.409 19 R N 0.654 120.984 120.500 -0.285 0.000 2.096 19 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 19 R C 2.368 178.576 176.300 -0.154 0.000 1.127 19 R CA 1.059 57.094 56.100 -0.109 0.000 0.968 19 R CB -0.324 29.816 30.300 -0.266 0.000 0.861 19 R HN 0.319 nan 8.270 nan 0.000 0.440 20 K N 1.091 121.147 120.400 -0.573 0.000 2.057 20 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 20 K C 2.027 178.454 176.600 -0.287 0.000 1.049 20 K CA 1.230 57.177 56.287 -0.566 0.000 0.931 20 K CB 0.070 32.035 32.500 -0.892 0.000 0.714 20 K HN 0.125 nan 8.250 nan 0.000 0.440 21 R N -0.438 119.873 120.500 -0.315 0.000 2.075 21 R HA -0.121 4.218 4.340 -0.000 0.000 0.232 21 R C 2.344 178.585 176.300 -0.099 0.000 1.126 21 R CA 1.298 57.271 56.100 -0.211 0.000 0.963 21 R CB -0.520 29.625 30.300 -0.258 0.000 0.858 21 R HN 0.241 nan 8.270 nan 0.000 0.435 22 F N 1.740 121.566 119.950 -0.206 0.000 2.126 22 F HA -0.205 4.322 4.527 0.000 0.000 0.299 22 F C 2.301 177.986 175.800 -0.192 0.000 1.096 22 F CA 1.542 59.425 58.000 -0.196 0.000 1.255 22 F CB -0.263 38.610 39.000 -0.212 0.000 0.997 22 F HN -0.021 nan 8.300 nan 0.000 0.479 23 A N 0.069 122.892 122.820 0.004 0.000 1.902 23 A HA -0.182 4.137 4.320 -0.000 0.000 0.217 23 A C 1.964 179.466 177.584 -0.136 0.000 1.181 23 A CA 1.885 53.895 52.037 -0.045 0.000 0.623 23 A CB -1.049 18.029 19.000 0.130 0.000 0.818 23 A HN 0.454 nan 8.150 nan 0.000 0.443 24 D N 0.499 120.828 120.400 -0.118 0.000 2.149 24 D HA -0.125 4.514 4.640 -0.000 0.000 0.198 24 D C 1.134 177.352 176.300 -0.135 0.000 0.990 24 D CA 1.157 55.094 54.000 -0.105 0.000 0.839 24 D CB -0.410 40.336 40.800 -0.089 0.000 0.948 24 D HN 0.371 nan 8.370 nan 0.000 0.460 25 N N -0.060 118.524 118.700 -0.193 0.000 2.571 25 N HA 0.025 4.765 4.740 -0.000 0.000 0.189 25 N C 1.250 176.603 175.510 -0.263 0.000 1.154 25 N CA 0.985 53.906 53.050 -0.215 0.000 0.907 25 N CB 0.362 38.715 38.487 -0.224 0.000 0.977 25 N HN 0.264 nan 8.380 nan 0.000 0.449 26 G N 0.276 108.904 108.800 -0.287 0.000 2.137 26 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.237 26 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.237 26 G C 0.590 175.267 174.900 -0.372 0.000 1.002 26 G CA 0.159 45.101 45.100 -0.262 0.000 0.702 26 G HN 0.381 nan 8.290 nan 0.000 0.515 27 L N 0.329 121.143 121.223 -0.682 0.000 2.585 27 L HA 0.375 4.715 4.340 -0.000 0.000 0.226 27 L C 1.838 178.241 176.870 -0.779 0.000 1.113 27 L CA 0.465 54.774 54.840 -0.884 0.000 0.876 27 L CB 0.286 41.493 42.059 -1.420 0.000 1.072 27 L HN 0.342 nan 8.230 nan 0.000 0.468 28 G N 0.144 108.592 108.800 -0.588 0.000 2.395 28 G HA2 0.356 4.316 3.960 -0.000 0.000 0.283 28 G HA3 0.356 4.316 3.960 -0.000 0.000 0.283 28 G C -0.865 174.015 174.900 -0.033 0.000 1.178 28 G CA -0.384 44.579 45.100 -0.229 0.000 0.837 28 G HN 0.145 nan 8.290 nan 0.000 0.518 29 D N 0.555 121.001 120.400 0.076 0.000 2.432 29 D HA 0.456 5.096 4.640 -0.000 0.000 0.258 29 D C 1.435 177.812 176.300 0.130 0.000 1.146 29 D CA -0.063 53.984 54.000 0.078 0.000 1.015 29 D CB 1.109 41.950 40.800 0.067 0.000 1.107 29 D HN 0.367 nan 8.370 nan 0.000 0.529 30 A N 0.252 123.123 122.820 0.084 0.000 1.892 30 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 30 A C -0.429 177.213 177.584 0.097 0.000 1.188 30 A CA 1.844 53.929 52.037 0.080 0.000 0.631 30 A CB -1.900 17.130 19.000 0.050 0.000 0.822 30 A HN 0.611 nan 8.150 nan 0.000 0.447 31 P HA -0.128 nan 4.420 nan 0.000 0.217 31 P C 1.453 178.821 177.300 0.113 0.000 1.150 31 P CA 0.952 64.105 63.100 0.088 0.000 0.832 31 P CB -0.159 31.587 31.700 0.078 0.000 0.787 32 F N 0.362 120.333 119.950 0.035 0.000 2.126 32 F HA -0.175 4.352 4.527 -0.001 0.000 0.299 32 F C 1.903 177.725 175.800 0.037 0.000 1.096 32 F CA 1.493 59.516 58.000 0.039 0.000 1.255 32 F CB -0.754 38.298 39.000 0.087 0.000 0.997 32 F HN -0.260 nan 8.300 nan 0.000 0.479 33 L N -0.210 121.152 121.223 0.232 0.000 2.141 33 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 33 L C 2.043 178.934 176.870 0.035 0.000 1.094 33 L CA 1.600 56.517 54.840 0.127 0.000 0.763 33 L CB -0.815 41.329 42.059 0.141 0.000 0.908 33 L HN 0.146 nan 8.230 nan 0.000 0.437 34 D N 0.187 120.606 120.400 0.031 0.000 2.117 34 D HA -0.160 4.479 4.640 -0.000 0.000 0.198 34 D C 2.359 178.650 176.300 -0.015 0.000 0.982 34 D CA 1.166 55.175 54.000 0.016 0.000 0.828 34 D CB 0.157 40.971 40.800 0.023 0.000 0.967 34 D HN 0.074 nan 8.370 nan 0.000 0.464 35 R N -0.458 119.999 120.500 -0.073 0.000 2.096 35 R HA -0.095 4.244 4.340 -0.000 0.000 0.235 35 R C 2.254 178.494 176.300 -0.100 0.000 1.127 35 R CA 0.673 56.708 56.100 -0.108 0.000 0.968 35 R CB -0.397 29.791 30.300 -0.188 0.000 0.861 35 R HN 0.247 nan 8.270 nan 0.000 0.440 36 L N 1.272 122.392 121.223 -0.172 0.000 2.046 36 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 36 L C 2.529 179.549 176.870 0.249 0.000 1.077 36 L CA 1.730 56.546 54.840 -0.040 0.000 0.747 36 L CB -0.384 41.580 42.059 -0.157 0.000 0.896 36 L HN 0.032 nan 8.230 nan 0.000 0.432 37 R N -0.487 120.095 120.500 0.137 0.000 2.062 37 R HA -0.193 4.147 4.340 -0.000 0.000 0.231 37 R C 2.551 178.906 176.300 0.093 0.000 1.136 37 R CA 1.651 57.834 56.100 0.138 0.000 0.948 37 R CB -0.403 29.948 30.300 0.085 0.000 0.845 37 R HN 0.359 nan 8.270 nan 0.000 0.430 38 R N 0.339 120.873 120.500 0.057 0.000 2.103 38 R HA -0.169 4.170 4.340 -0.000 0.000 0.242 38 R C 1.279 177.597 176.300 0.031 0.000 1.142 38 R CA 2.303 58.422 56.100 0.031 0.000 0.960 38 R CB -0.258 30.051 30.300 0.016 0.000 0.858 38 R HN 0.282 nan 8.270 nan 0.000 0.439 39 D N -0.103 120.341 120.400 0.073 0.000 2.183 39 D HA -0.166 4.474 4.640 -0.000 0.000 0.203 39 D C 1.821 178.059 176.300 -0.102 0.000 0.969 39 D CA 0.825 54.862 54.000 0.062 0.000 0.842 39 D CB -0.226 40.681 40.800 0.179 0.000 0.957 39 D HN 0.426 nan 8.370 nan 0.000 0.484 40 Q N 0.948 120.672 119.800 -0.125 0.000 2.050 40 Q HA -0.174 4.165 4.340 -0.000 0.000 0.202 40 Q C 1.841 177.682 176.000 -0.265 0.000 0.980 40 Q CA 1.302 56.820 55.803 -0.475 0.000 0.840 40 Q CB 0.168 28.799 28.738 -0.179 0.000 0.898 40 Q HN 0.135 nan 8.270 nan 0.000 0.424 41 K N -0.127 120.208 120.400 -0.109 0.000 2.026 41 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 41 K C 2.375 178.940 176.600 -0.059 0.000 1.048 41 K CA 1.365 57.612 56.287 -0.067 0.000 0.929 41 K CB -0.306 32.179 32.500 -0.026 0.000 0.713 41 K HN 0.106 nan 8.250 nan 0.000 0.439 42 S N 1.171 116.843 115.700 -0.047 0.000 2.370 42 S HA -0.098 4.372 4.470 -0.000 0.000 0.226 42 S C 1.961 176.560 174.600 -0.001 0.000 1.033 42 S CA 1.003 59.191 58.200 -0.019 0.000 1.011 42 S CB -0.188 63.010 63.200 -0.003 0.000 0.852 42 S HN 0.190 nan 8.310 nan 0.000 0.457 43 L N 0.734 121.933 121.223 -0.040 0.000 2.093 43 L HA -0.071 4.268 4.340 -0.000 0.000 0.208 43 L C 2.671 179.598 176.870 0.095 0.000 1.085 43 L CA 1.258 56.127 54.840 0.047 0.000 0.755 43 L CB -0.396 41.565 42.059 -0.163 0.000 0.904 43 L HN 0.268 nan 8.230 nan 0.000 0.435 44 K N -0.012 120.365 120.400 -0.038 0.000 2.032 44 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 44 K C 2.148 178.739 176.600 -0.016 0.000 1.048 44 K CA 1.449 57.719 56.287 -0.028 0.000 0.927 44 K CB -0.572 31.890 32.500 -0.064 0.000 0.712 44 K HN 0.396 nan 8.250 nan 0.000 0.441 45 G N 1.204 109.990 108.800 -0.023 0.000 2.446 45 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.217 45 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.217 45 G C 1.479 176.344 174.900 -0.058 0.000 1.168 45 G CA 0.742 45.821 45.100 -0.034 0.000 0.771 45 G HN 0.229 nan 8.290 nan 0.000 0.551 46 R N 0.015 120.492 120.500 -0.038 0.000 2.081 46 R HA -0.014 4.326 4.340 -0.000 0.000 0.235 46 R C 2.925 178.983 176.300 -0.403 0.000 1.131 46 R CA 1.044 57.069 56.100 -0.126 0.000 0.960 46 R CB -0.568 29.757 30.300 0.042 0.000 0.856 46 R HN 0.367 nan 8.270 nan 0.000 0.436 47 G N 0.749 109.346 108.800 -0.338 0.000 2.421 47 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.216 47 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.216 47 G C 1.224 175.963 174.900 -0.268 0.000 1.171 47 G CA 1.065 45.895 45.100 -0.450 0.000 0.775 47 G HN 0.304 nan 8.290 nan 0.000 0.543 48 N N 0.175 118.787 118.700 -0.147 0.000 2.043 48 N HA -0.115 4.625 4.740 -0.000 0.000 0.193 48 N C 2.276 177.713 175.510 -0.122 0.000 1.037 48 N CA 2.174 55.162 53.050 -0.103 0.000 0.851 48 N CB -0.486 37.961 38.487 -0.067 0.000 1.027 48 N HN 0.203 nan 8.380 nan 0.000 0.422 49 T N 0.473 114.944 114.554 -0.138 0.000 2.720 49 T HA -0.100 4.249 4.350 -0.000 0.000 0.268 49 T C 1.697 176.307 174.700 -0.150 0.000 1.037 49 T CA 1.294 63.318 62.100 -0.126 0.000 1.144 49 T CB -0.269 68.530 68.868 -0.115 0.000 0.864 49 T HN 0.208 nan 8.240 nan 0.000 0.444 50 L N 0.053 121.135 121.223 -0.234 0.000 2.446 50 L HA 0.279 4.619 4.340 -0.000 0.000 0.219 50 L C 1.865 178.629 176.870 -0.177 0.000 1.116 50 L CA 0.371 55.071 54.840 -0.233 0.000 0.844 50 L CB -0.464 41.374 42.059 -0.368 0.000 0.970 50 L HN 0.468 nan 8.230 nan 0.000 0.457 51 G N 1.109 109.812 108.800 -0.161 0.000 2.198 51 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.257 51 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.257 51 G C -0.131 174.715 174.900 -0.089 0.000 1.042 51 G CA -0.069 44.970 45.100 -0.103 0.000 0.791 51 G HN 0.227 nan 8.290 nan 0.000 0.502 52 L N -0.030 121.113 121.223 -0.134 0.000 2.346 52 L HA 0.528 4.868 4.340 -0.000 0.000 0.276 52 L C 0.014 176.915 176.870 0.052 0.000 1.006 52 L CA -1.163 53.652 54.840 -0.042 0.000 0.817 52 L CB 1.810 43.845 42.059 -0.041 0.000 1.272 52 L HN 0.186 nan 8.230 nan 0.000 0.421 53 D N 1.742 122.199 120.400 0.095 0.000 2.351 53 D HA 0.178 4.818 4.640 -0.000 0.000 0.251 53 D C 1.047 177.453 176.300 0.177 0.000 1.137 53 D CA -0.014 54.048 54.000 0.104 0.000 0.879 53 D CB 1.082 41.917 40.800 0.059 0.000 1.181 53 D HN 0.402 nan 8.370 nan 0.000 0.448 54 I N 2.813 123.479 120.570 0.159 0.000 2.208 54 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 54 I C 1.956 178.092 176.117 0.032 0.000 1.097 54 I CA 0.864 62.219 61.300 0.093 0.000 1.363 54 I CB -0.169 37.847 38.000 0.026 0.000 1.051 54 I HN 0.554 nan 8.210 nan 0.000 0.413 55 E N 0.055 120.278 120.200 0.039 0.000 2.038 55 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 55 E C 2.191 178.802 176.600 0.018 0.000 1.000 55 E CA 2.067 58.482 56.400 0.025 0.000 0.803 55 E CB -0.786 28.930 29.700 0.026 0.000 0.750 55 E HN 0.396 nan 8.360 nan 0.000 0.448 56 T N 0.232 114.804 114.554 0.030 0.000 2.904 56 T HA 0.037 4.386 4.350 -0.000 0.000 0.267 56 T C 1.891 176.605 174.700 0.022 0.000 1.059 56 T CA 1.339 63.452 62.100 0.022 0.000 1.137 56 T CB -0.111 68.772 68.868 0.025 0.000 0.879 56 T HN 0.188 nan 8.240 nan 0.000 0.467 57 A N 0.661 123.509 122.820 0.048 0.000 1.933 57 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 57 A C 2.563 180.124 177.584 -0.039 0.000 1.175 57 A CA 2.342 54.394 52.037 0.025 0.000 0.628 57 A CB -1.305 17.719 19.000 0.040 0.000 0.814 57 A HN 0.569 nan 8.150 nan 0.000 0.444 58 T N 0.486 115.025 114.554 -0.026 0.000 2.746 58 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 58 T C 1.782 176.487 174.700 0.009 0.000 1.039 58 T CA 1.438 63.566 62.100 0.048 0.000 1.142 58 T CB -0.356 68.546 68.868 0.056 0.000 0.866 58 T HN 0.380 nan 8.240 nan 0.000 0.444 59 L N 0.689 121.888 121.223 -0.039 0.000 2.093 59 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 59 L C 2.634 179.432 176.870 -0.120 0.000 1.085 59 L CA 0.837 55.624 54.840 -0.089 0.000 0.755 59 L CB -0.619 41.408 42.059 -0.052 0.000 0.904 59 L HN 0.164 nan 8.230 nan 0.000 0.435 60 V N 0.037 119.908 119.914 -0.073 0.000 2.358 60 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 60 V C 2.663 178.695 176.094 -0.104 0.000 1.047 60 V CA 1.863 64.121 62.300 -0.070 0.000 1.035 60 V CB -1.328 30.479 31.823 -0.027 0.000 0.658 60 V HN 0.550 nan 8.190 nan 0.000 0.452 61 G N -0.177 108.574 108.800 -0.082 0.000 2.469 61 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.220 61 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.220 61 G C 1.633 176.356 174.900 -0.295 0.000 1.136 61 G CA 1.266 46.338 45.100 -0.046 0.000 0.759 61 G HN 0.511 nan 8.290 nan 0.000 0.562 62 K N 0.040 119.993 120.400 -0.746 0.000 2.026 62 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 62 K C 2.652 178.923 176.600 -0.548 0.000 1.048 62 K CA 1.528 56.995 56.287 -1.366 0.000 0.929 62 K CB -0.187 31.669 32.500 -1.074 0.000 0.713 62 K HN 0.397 nan 8.250 nan 0.000 0.439 63 Q N 0.142 119.773 119.800 -0.283 0.000 2.119 63 Q HA -0.130 4.210 4.340 -0.000 0.000 0.201 63 Q C 2.215 178.206 176.000 -0.016 0.000 0.972 63 Q CA 1.476 57.215 55.803 -0.107 0.000 0.847 63 Q CB -0.087 28.609 28.738 -0.069 0.000 0.903 63 Q HN 0.396 nan 8.270 nan 0.000 0.433 64 I N 0.080 120.624 120.570 -0.045 0.000 2.179 64 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 64 I C 2.276 178.456 176.117 0.105 0.000 1.088 64 I CA 0.896 62.203 61.300 0.013 0.000 1.357 64 I CB -0.318 37.669 38.000 -0.022 0.000 1.051 64 I HN -0.001 nan 8.210 nan 0.000 0.409 65 V N 0.604 120.554 119.914 0.061 0.000 2.343 65 V HA -0.271 3.848 4.120 -0.000 0.000 0.247 65 V C 2.364 178.537 176.094 0.132 0.000 1.051 65 V CA 1.873 64.256 62.300 0.139 0.000 1.036 65 V CB -0.667 31.316 31.823 0.268 0.000 0.654 65 V HN 0.418 nan 8.190 nan 0.000 0.451 66 E N -1.248 118.990 120.200 0.063 0.000 2.085 66 E HA -0.292 4.057 4.350 -0.000 0.000 0.194 66 E C 1.916 178.577 176.600 0.101 0.000 0.994 66 E CA 1.805 58.242 56.400 0.062 0.000 0.801 66 E CB -0.234 29.474 29.700 0.013 0.000 0.743 66 E HN 0.759 nan 8.360 nan 0.000 0.453 67 W N 1.048 122.334 121.300 -0.022 0.000 2.355 67 W HA -0.179 4.481 4.660 -0.001 0.000 0.309 67 W C 1.866 178.386 176.519 0.001 0.000 1.206 67 W CA 1.383 58.721 57.345 -0.012 0.000 1.284 67 W CB -0.128 29.322 29.460 -0.016 0.000 1.145 67 W HN -0.025 nan 8.180 nan 0.000 0.502 68 I N 0.266 121.077 120.570 0.402 0.000 2.179 68 I HA -0.358 3.811 4.170 -0.000 0.000 0.242 68 I C 2.318 178.483 176.117 0.079 0.000 1.088 68 I CA 1.437 62.905 61.300 0.280 0.000 1.357 68 I CB -0.689 37.460 38.000 0.248 0.000 1.051 68 I HN -0.009 nan 8.210 nan 0.000 0.409 69 L N 0.361 121.622 121.223 0.063 0.000 2.141 69 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 69 L C 2.574 179.418 176.870 -0.044 0.000 1.094 69 L CA 1.177 56.030 54.840 0.020 0.000 0.763 69 L CB -0.612 41.475 42.059 0.047 0.000 0.908 69 L HN 0.245 nan 8.230 nan 0.000 0.437 70 K N 0.736 121.074 120.400 -0.104 0.000 2.103 70 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 70 K C 0.079 176.536 176.600 -0.238 0.000 1.052 70 K CA 0.816 57.000 56.287 -0.172 0.000 0.945 70 K CB 0.340 32.705 32.500 -0.225 0.000 0.722 70 K HN 0.257 nan 8.250 nan 0.000 0.443 71 E N 0.000 119.995 120.200 -0.342 0.000 0.000 71 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 71 E CA 0.000 56.185 56.400 -0.359 0.000 0.000 71 E CB 0.000 29.601 29.700 -0.165 0.000 0.000 71 E HN 0.000 nan 8.360 nan 0.000 0.000