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_E DATA FIRST_RESID 1 DATA SEQUENCE MDSNTMSSFQ VDCFLWHIRK RFADNGLGDA PFLDRLRRDQ KSLKGRGNTL DATA SEQUENCE GLDIETATLV GKQIVEWILK EE 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 0.000 176.289 176.300 -0.019 0.000 0.000 1 M CA 0.000 55.285 55.300 -0.026 0.000 0.000 1 M CB 0.000 32.585 32.600 -0.024 0.000 0.000 2 D N 0.229 120.619 120.400 -0.017 0.000 2.896 2 D HA 0.494 5.134 4.640 -0.000 0.000 0.241 2 D C 0.118 176.417 176.300 -0.002 0.000 1.188 2 D CA -0.218 53.777 54.000 -0.009 0.000 0.879 2 D CB 2.116 42.912 40.800 -0.006 0.000 1.553 2 D HN 0.421 nan 8.370 nan 0.000 0.515 3 S N 2.111 117.811 115.700 -0.000 0.000 2.356 3 S HA -0.148 4.322 4.470 -0.000 0.000 0.223 3 S C 1.511 176.120 174.600 0.014 0.000 1.032 3 S CA 1.005 59.207 58.200 0.003 0.000 1.005 3 S CB -0.247 62.951 63.200 -0.004 0.000 0.867 3 S HN 0.552 nan 8.310 nan 0.000 0.449 4 N N 0.860 119.568 118.700 0.015 0.000 2.244 4 N HA -0.034 4.706 4.740 -0.000 0.000 0.183 4 N C 1.721 177.254 175.510 0.038 0.000 1.016 4 N CA 1.272 54.336 53.050 0.024 0.000 0.866 4 N CB -0.748 37.751 38.487 0.021 0.000 0.980 4 N HN 0.319 nan 8.380 nan 0.000 0.430 5 T N 0.812 115.385 114.554 0.032 0.000 2.746 5 T HA -0.034 4.316 4.350 -0.000 0.000 0.267 5 T C 1.956 176.702 174.700 0.077 0.000 1.039 5 T CA 0.964 63.089 62.100 0.040 0.000 1.142 5 T CB -0.081 68.792 68.868 0.008 0.000 0.866 5 T HN 0.223 nan 8.240 nan 0.000 0.444 6 M N 0.869 120.507 119.600 0.064 0.000 2.099 6 M HA -0.052 4.427 4.480 -0.000 0.000 0.262 6 M C 2.703 179.089 176.300 0.144 0.000 1.067 6 M CA 1.181 56.545 55.300 0.106 0.000 1.124 6 M CB -0.434 32.201 32.600 0.059 0.000 1.353 6 M HN 0.143 nan 8.290 nan 0.000 0.410 7 S N 0.367 116.118 115.700 0.084 0.000 2.368 7 S HA -0.106 4.363 4.470 -0.000 0.000 0.225 7 S C 2.060 176.710 174.600 0.083 0.000 1.030 7 S CA 1.575 59.813 58.200 0.065 0.000 0.999 7 S CB -0.228 62.993 63.200 0.035 0.000 0.844 7 S HN 0.404 nan 8.310 nan 0.000 0.459 8 S N 1.077 116.836 115.700 0.099 0.000 2.382 8 S HA -0.044 4.426 4.470 -0.000 0.000 0.228 8 S C 1.520 176.204 174.600 0.140 0.000 1.027 8 S CA 0.977 59.239 58.200 0.103 0.000 0.991 8 S CB -0.407 62.850 63.200 0.094 0.000 0.823 8 S HN 0.561 nan 8.310 nan 0.000 0.469 9 F N 2.439 122.403 119.950 0.023 0.000 2.134 9 F HA -0.134 4.393 4.527 -0.000 0.000 0.299 9 F C 2.292 178.117 175.800 0.040 0.000 1.097 9 F CA 1.464 59.477 58.000 0.022 0.000 1.264 9 F CB -0.651 38.352 39.000 0.005 0.000 1.001 9 F HN 0.168 nan 8.300 nan 0.000 0.479 10 Q N -0.473 119.307 119.800 -0.034 0.000 2.050 10 Q HA -0.190 4.149 4.340 -0.000 0.000 0.202 10 Q C 2.402 178.373 176.000 -0.048 0.000 0.980 10 Q CA 1.963 57.704 55.803 -0.103 0.000 0.840 10 Q CB -0.838 27.902 28.738 0.003 0.000 0.898 10 Q HN 0.395 nan 8.270 nan 0.000 0.424 11 V N 1.483 121.412 119.914 0.025 0.000 2.332 11 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 11 V C 1.405 177.552 176.094 0.088 0.000 1.055 11 V CA 2.161 64.516 62.300 0.091 0.000 1.038 11 V CB -0.330 31.548 31.823 0.091 0.000 0.651 11 V HN 0.393 nan 8.190 nan 0.000 0.450 12 D N -0.814 119.598 120.400 0.021 0.000 2.144 12 D HA -0.157 4.483 4.640 -0.000 0.000 0.199 12 D C 2.175 178.473 176.300 -0.002 0.000 0.984 12 D CA 1.735 55.745 54.000 0.016 0.000 0.834 12 D CB -0.433 40.377 40.800 0.017 0.000 0.955 12 D HN 0.534 nan 8.370 nan 0.000 0.465 13 C N 0.312 119.521 119.300 -0.153 0.000 2.429 13 C HA -0.129 4.331 4.460 -0.000 0.000 0.277 13 C C 2.484 177.566 174.990 0.153 0.000 1.262 13 C CA 0.003 58.949 59.018 -0.120 0.000 1.733 13 C CB -1.164 26.358 27.740 -0.363 0.000 2.010 13 C HN 0.266 nan 8.230 nan 0.000 0.483 14 F N 1.388 121.351 119.950 0.021 0.000 2.206 14 F HA 0.012 4.539 4.527 -0.000 0.000 0.298 14 F C 2.032 177.929 175.800 0.163 0.000 1.090 14 F CA 1.354 59.414 58.000 0.100 0.000 1.323 14 F CB -0.485 38.543 39.000 0.047 0.000 1.028 14 F HN 0.110 nan 8.300 nan 0.000 0.492 15 L N -1.566 119.649 121.223 -0.013 0.000 2.141 15 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 15 L C 2.258 179.080 176.870 -0.081 0.000 1.094 15 L CA 1.346 56.116 54.840 -0.116 0.000 0.763 15 L CB -0.995 41.059 42.059 -0.008 0.000 0.908 15 L HN 0.372 nan 8.230 nan 0.000 0.437 16 W N 0.747 121.981 121.300 -0.110 0.000 2.381 16 W HA -0.245 4.415 4.660 0.000 0.000 0.301 16 W C 2.800 179.280 176.519 -0.064 0.000 1.205 16 W CA 1.946 59.240 57.345 -0.084 0.000 1.285 16 W CB -0.173 29.252 29.460 -0.058 0.000 1.133 16 W HN 0.226 nan 8.180 nan 0.000 0.521 17 H N -0.044 119.092 119.070 0.110 0.000 2.352 17 H HA -0.213 4.343 4.556 -0.000 0.000 0.299 17 H C 2.003 177.187 175.328 -0.239 0.000 1.097 17 H CA 3.081 59.127 56.048 -0.003 0.000 1.311 17 H CB -0.545 29.266 29.762 0.082 0.000 1.377 17 H HN 0.225 nan 8.280 nan 0.000 0.504 18 I N 0.144 120.441 120.570 -0.455 0.000 2.142 18 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 18 I C 2.679 178.624 176.117 -0.287 0.000 1.078 18 I CA 1.463 62.508 61.300 -0.424 0.000 1.343 18 I CB -0.349 37.409 38.000 -0.403 0.000 1.046 18 I HN 0.276 nan 8.210 nan 0.000 0.405 19 R N 0.593 120.927 120.500 -0.276 0.000 2.105 19 R HA -0.226 4.114 4.340 -0.000 0.000 0.239 19 R C 2.316 178.515 176.300 -0.168 0.000 1.135 19 R CA 1.354 57.388 56.100 -0.109 0.000 0.967 19 R CB -0.331 29.772 30.300 -0.329 0.000 0.861 19 R HN 0.151 nan 8.270 nan 0.000 0.442 20 K N 0.915 120.968 120.400 -0.577 0.000 2.026 20 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 20 K C 1.956 178.392 176.600 -0.274 0.000 1.048 20 K CA 1.381 57.330 56.287 -0.563 0.000 0.929 20 K CB -0.148 31.861 32.500 -0.818 0.000 0.713 20 K HN -0.145 nan 8.250 nan 0.000 0.439 21 R N 0.037 120.349 120.500 -0.314 0.000 2.094 21 R HA -0.136 4.203 4.340 -0.000 0.000 0.239 21 R C 2.295 178.543 176.300 -0.087 0.000 1.137 21 R CA 1.778 57.749 56.100 -0.214 0.000 0.943 21 R CB -1.380 28.759 30.300 -0.269 0.000 0.850 21 R HN 0.416 nan 8.270 nan 0.000 0.433 22 F N 0.765 120.595 119.950 -0.201 0.000 2.095 22 F HA -0.219 4.307 4.527 -0.000 0.000 0.298 22 F C 2.076 177.775 175.800 -0.168 0.000 1.104 22 F CA 1.891 59.779 58.000 -0.185 0.000 1.232 22 F CB -0.501 38.373 39.000 -0.209 0.000 0.987 22 F HN 0.089 nan 8.300 nan 0.000 0.475 23 A N -0.155 122.681 122.820 0.027 0.000 1.933 23 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 23 A C 1.884 179.397 177.584 -0.118 0.000 1.175 23 A CA 1.900 53.916 52.037 -0.034 0.000 0.628 23 A CB -0.989 18.076 19.000 0.108 0.000 0.814 23 A HN 0.461 nan 8.150 nan 0.000 0.444 24 D N 0.174 120.510 120.400 -0.106 0.000 2.263 24 D HA -0.083 4.557 4.640 -0.000 0.000 0.208 24 D C 1.093 177.322 176.300 -0.119 0.000 0.971 24 D CA 0.695 54.640 54.000 -0.092 0.000 0.867 24 D CB -0.305 40.452 40.800 -0.072 0.000 0.929 24 D HN 0.410 nan 8.370 nan 0.000 0.492 25 N N 0.038 118.629 118.700 -0.181 0.000 2.383 25 N HA 0.043 4.783 4.740 -0.000 0.000 0.192 25 N C 0.888 176.249 175.510 -0.249 0.000 1.141 25 N CA 0.516 53.445 53.050 -0.202 0.000 0.851 25 N CB 0.841 39.197 38.487 -0.218 0.000 0.976 25 N HN 0.123 nan 8.380 nan 0.000 0.465 26 G N 1.278 109.929 108.800 -0.249 0.000 2.273 26 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.280 26 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.280 26 G C 0.655 175.354 174.900 -0.335 0.000 1.047 26 G CA 0.110 45.072 45.100 -0.230 0.000 0.869 26 G HN 0.378 nan 8.290 nan 0.000 0.502 27 L N -0.352 120.506 121.223 -0.609 0.000 2.616 27 L HA 0.339 4.679 4.340 -0.000 0.000 0.229 27 L C 1.798 178.203 176.870 -0.775 0.000 1.110 27 L CA 0.348 54.673 54.840 -0.859 0.000 0.884 27 L CB 0.249 41.401 42.059 -1.513 0.000 1.115 27 L HN 0.351 nan 8.230 nan 0.000 0.481 28 G N 0.475 108.954 108.800 -0.535 0.000 2.395 28 G HA2 0.340 4.300 3.960 -0.000 0.000 0.283 28 G HA3 0.340 4.300 3.960 -0.000 0.000 0.283 28 G C -0.693 174.194 174.900 -0.021 0.000 1.178 28 G CA -0.365 44.630 45.100 -0.176 0.000 0.837 28 G HN 0.143 nan 8.290 nan 0.000 0.518 29 D N 0.700 121.142 120.400 0.071 0.000 2.478 29 D HA 0.427 5.067 4.640 -0.000 0.000 0.269 29 D C 1.515 177.887 176.300 0.119 0.000 1.232 29 D CA -0.009 54.033 54.000 0.070 0.000 1.059 29 D CB 0.723 41.561 40.800 0.063 0.000 1.104 29 D HN 0.361 nan 8.370 nan 0.000 0.566 30 A N -0.318 122.550 122.820 0.080 0.000 1.883 30 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 30 A C -0.391 177.248 177.584 0.091 0.000 1.186 30 A CA 1.670 53.752 52.037 0.075 0.000 0.624 30 A CB -1.848 17.181 19.000 0.047 0.000 0.822 30 A HN 0.576 nan 8.150 nan 0.000 0.444 31 P HA -0.124 nan 4.420 nan 0.000 0.217 31 P C 1.432 178.793 177.300 0.101 0.000 1.150 31 P CA 0.872 64.022 63.100 0.082 0.000 0.832 31 P CB -0.147 31.599 31.700 0.076 0.000 0.787 32 F N 0.344 120.310 119.950 0.028 0.000 2.102 32 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 32 F C 1.960 177.775 175.800 0.024 0.000 1.105 32 F CA 1.471 59.489 58.000 0.029 0.000 1.239 32 F CB -0.788 38.257 39.000 0.075 0.000 0.991 32 F HN -0.273 nan 8.300 nan 0.000 0.474 33 L N -0.026 121.324 121.223 0.212 0.000 2.191 33 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 33 L C 2.017 178.904 176.870 0.029 0.000 1.103 33 L CA 1.647 56.555 54.840 0.114 0.000 0.769 33 L CB -0.769 41.365 42.059 0.126 0.000 0.908 33 L HN 0.216 nan 8.230 nan 0.000 0.438 34 D N 0.083 120.497 120.400 0.023 0.000 2.103 34 D HA -0.151 4.489 4.640 -0.000 0.000 0.199 34 D C 2.335 178.628 176.300 -0.012 0.000 0.978 34 D CA 1.157 55.166 54.000 0.014 0.000 0.829 34 D CB 0.158 40.970 40.800 0.021 0.000 0.981 34 D HN 0.056 nan 8.370 nan 0.000 0.464 35 R N -0.440 120.018 120.500 -0.069 0.000 2.096 35 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 35 R C 2.322 178.568 176.300 -0.090 0.000 1.127 35 R CA 0.833 56.873 56.100 -0.101 0.000 0.968 35 R CB -0.479 29.710 30.300 -0.185 0.000 0.861 35 R HN 0.253 nan 8.270 nan 0.000 0.440 36 L N 1.333 122.447 121.223 -0.182 0.000 1.989 36 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 36 L C 2.575 179.597 176.870 0.255 0.000 1.071 36 L CA 1.770 56.562 54.840 -0.080 0.000 0.749 36 L CB -0.404 41.507 42.059 -0.246 0.000 0.890 36 L HN 0.036 nan 8.230 nan 0.000 0.431 37 R N -0.684 119.902 120.500 0.143 0.000 2.073 37 R HA -0.217 4.123 4.340 -0.000 0.000 0.234 37 R C 2.544 178.914 176.300 0.116 0.000 1.134 37 R CA 1.866 58.056 56.100 0.150 0.000 0.952 37 R CB -0.299 30.053 30.300 0.087 0.000 0.850 37 R HN 0.337 nan 8.270 nan 0.000 0.433 38 R N 0.244 120.791 120.500 0.078 0.000 2.070 38 R HA -0.132 4.208 4.340 -0.000 0.000 0.233 38 R C 1.753 178.083 176.300 0.051 0.000 1.137 38 R CA 2.178 58.307 56.100 0.048 0.000 0.945 38 R CB -0.195 30.122 30.300 0.029 0.000 0.845 38 R HN 0.278 nan 8.270 nan 0.000 0.430 39 D N 0.009 120.464 120.400 0.092 0.000 2.178 39 D HA -0.209 4.431 4.640 -0.000 0.000 0.201 39 D C 1.753 178.024 176.300 -0.048 0.000 0.980 39 D CA 0.998 55.050 54.000 0.086 0.000 0.842 39 D CB -0.197 40.720 40.800 0.195 0.000 0.948 39 D HN 0.403 nan 8.370 nan 0.000 0.472 40 Q N 0.468 120.225 119.800 -0.072 0.000 2.084 40 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 40 Q C 2.091 177.944 176.000 -0.245 0.000 0.978 40 Q CA 1.151 56.684 55.803 -0.450 0.000 0.844 40 Q CB 0.138 28.721 28.738 -0.258 0.000 0.898 40 Q HN 0.056 nan 8.270 nan 0.000 0.426 41 K N -0.177 120.168 120.400 -0.092 0.000 2.057 41 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 41 K C 2.180 178.751 176.600 -0.048 0.000 1.050 41 K CA 1.428 57.682 56.287 -0.055 0.000 0.935 41 K CB -0.247 32.244 32.500 -0.016 0.000 0.715 41 K HN 0.105 nan 8.250 nan 0.000 0.439 42 S N 0.807 116.485 115.700 -0.036 0.000 2.368 42 S HA -0.054 4.416 4.470 -0.000 0.000 0.224 42 S C 2.045 176.648 174.600 0.005 0.000 1.029 42 S CA 0.819 59.012 58.200 -0.011 0.000 0.988 42 S CB -0.093 63.111 63.200 0.006 0.000 0.838 42 S HN 0.317 nan 8.310 nan 0.000 0.462 43 L N 0.697 121.904 121.223 -0.026 0.000 2.109 43 L HA -0.017 4.322 4.340 -0.000 0.000 0.207 43 L C 2.622 179.555 176.870 0.105 0.000 1.086 43 L CA 1.121 56.001 54.840 0.066 0.000 0.760 43 L CB -0.327 41.654 42.059 -0.130 0.000 0.910 43 L HN 0.243 nan 8.230 nan 0.000 0.437 44 K N -0.114 120.271 120.400 -0.026 0.000 2.057 44 K HA -0.120 4.199 4.320 -0.000 0.000 0.207 44 K C 2.126 178.715 176.600 -0.018 0.000 1.049 44 K CA 1.308 57.581 56.287 -0.023 0.000 0.931 44 K CB -0.436 32.028 32.500 -0.060 0.000 0.714 44 K HN 0.388 nan 8.250 nan 0.000 0.440 45 G N 1.160 109.945 108.800 -0.024 0.000 2.421 45 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 45 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 45 G C 1.466 176.326 174.900 -0.067 0.000 1.171 45 G CA 0.566 45.644 45.100 -0.037 0.000 0.775 45 G HN 0.206 nan 8.290 nan 0.000 0.543 46 R N 0.034 120.499 120.500 -0.058 0.000 2.081 46 R HA -0.028 4.312 4.340 -0.000 0.000 0.235 46 R C 2.920 178.960 176.300 -0.434 0.000 1.131 46 R CA 1.119 57.122 56.100 -0.163 0.000 0.960 46 R CB -0.623 29.662 30.300 -0.024 0.000 0.856 46 R HN 0.362 nan 8.270 nan 0.000 0.436 47 G N 0.473 109.033 108.800 -0.401 0.000 2.418 47 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.217 47 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.217 47 G C 1.193 175.943 174.900 -0.249 0.000 1.158 47 G CA 1.041 45.873 45.100 -0.448 0.000 0.771 47 G HN 0.283 nan 8.290 nan 0.000 0.545 48 N N -0.206 118.407 118.700 -0.144 0.000 2.084 48 N HA -0.076 4.664 4.740 -0.000 0.000 0.190 48 N C 2.393 177.833 175.510 -0.117 0.000 1.030 48 N CA 1.776 54.766 53.050 -0.100 0.000 0.849 48 N CB -0.191 38.256 38.487 -0.066 0.000 1.012 48 N HN 0.214 nan 8.380 nan 0.000 0.423 49 T N 0.499 114.971 114.554 -0.138 0.000 2.684 49 T HA -0.070 4.279 4.350 -0.000 0.000 0.267 49 T C 1.683 176.294 174.700 -0.148 0.000 1.036 49 T CA 0.933 62.957 62.100 -0.126 0.000 1.148 49 T CB -0.239 68.558 68.868 -0.119 0.000 0.863 49 T HN 0.182 nan 8.240 nan 0.000 0.436 50 L N 0.219 121.305 121.223 -0.228 0.000 2.492 50 L HA 0.236 4.576 4.340 -0.000 0.000 0.223 50 L C 1.880 178.654 176.870 -0.160 0.000 1.132 50 L CA 0.418 55.125 54.840 -0.222 0.000 0.850 50 L CB -0.650 41.192 42.059 -0.362 0.000 0.966 50 L HN 0.488 nan 8.230 nan 0.000 0.454 51 G N 1.202 109.915 108.800 -0.145 0.000 2.198 51 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.257 51 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.257 51 G C -0.105 174.751 174.900 -0.073 0.000 1.042 51 G CA -0.040 45.006 45.100 -0.090 0.000 0.791 51 G HN 0.247 nan 8.290 nan 0.000 0.502 52 L N 0.010 121.170 121.223 -0.106 0.000 2.341 52 L HA 0.499 4.839 4.340 -0.000 0.000 0.278 52 L C 0.078 176.999 176.870 0.084 0.000 1.005 52 L CA -1.157 53.678 54.840 -0.008 0.000 0.818 52 L CB 1.720 43.788 42.059 0.015 0.000 1.259 52 L HN 0.152 nan 8.230 nan 0.000 0.418 53 D N 1.679 122.142 120.400 0.105 0.000 2.390 53 D HA 0.150 4.790 4.640 -0.000 0.000 0.249 53 D C 0.917 177.314 176.300 0.161 0.000 1.144 53 D CA 0.126 54.187 54.000 0.102 0.000 0.880 53 D CB 1.157 41.990 40.800 0.055 0.000 1.182 53 D HN 0.361 nan 8.370 nan 0.000 0.451 54 I N 2.653 123.300 120.570 0.129 0.000 2.226 54 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 54 I C 2.238 178.355 176.117 -0.001 0.000 1.100 54 I CA 0.918 62.249 61.300 0.052 0.000 1.374 54 I CB -0.210 37.783 38.000 -0.011 0.000 1.057 54 I HN 0.640 nan 8.210 nan 0.000 0.413 55 E N 0.595 120.804 120.200 0.015 0.000 2.049 55 E HA -0.301 4.049 4.350 -0.000 0.000 0.198 55 E C 2.167 178.768 176.600 0.001 0.000 1.007 55 E CA 2.473 58.878 56.400 0.009 0.000 0.809 55 E CB -0.053 29.656 29.700 0.016 0.000 0.749 55 E HN 0.598 nan 8.360 nan 0.000 0.450 56 T N -1.595 112.968 114.554 0.015 0.000 2.904 56 T HA 0.074 4.424 4.350 -0.000 0.000 0.267 56 T C 1.982 176.684 174.700 0.004 0.000 1.059 56 T CA 1.002 63.108 62.100 0.009 0.000 1.137 56 T CB -0.227 68.652 68.868 0.018 0.000 0.879 56 T HN 0.240 nan 8.240 nan 0.000 0.467 57 A N 1.775 124.605 122.820 0.016 0.000 1.933 57 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 57 A C 2.604 180.146 177.584 -0.070 0.000 1.175 57 A CA 2.005 54.026 52.037 -0.026 0.000 0.628 57 A CB -1.469 17.472 19.000 -0.099 0.000 0.814 57 A HN 0.547 nan 8.150 nan 0.000 0.444 58 T N 0.687 115.212 114.554 -0.049 0.000 2.746 58 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 58 T C 1.789 176.483 174.700 -0.009 0.000 1.039 58 T CA 1.511 63.631 62.100 0.032 0.000 1.142 58 T CB -0.404 68.487 68.868 0.039 0.000 0.866 58 T HN 0.388 nan 8.240 nan 0.000 0.444 59 L N 0.686 121.874 121.223 -0.058 0.000 2.083 59 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 59 L C 2.640 179.429 176.870 -0.135 0.000 1.083 59 L CA 0.876 55.655 54.840 -0.102 0.000 0.752 59 L CB -0.689 41.331 42.059 -0.065 0.000 0.899 59 L HN 0.162 nan 8.230 nan 0.000 0.433 60 V N 0.003 119.861 119.914 -0.093 0.000 2.379 60 V HA -0.117 4.003 4.120 -0.000 0.000 0.245 60 V C 2.661 178.685 176.094 -0.117 0.000 1.044 60 V CA 1.775 64.021 62.300 -0.090 0.000 1.036 60 V CB -1.221 30.574 31.823 -0.047 0.000 0.664 60 V HN 0.531 nan 8.190 nan 0.000 0.453 61 G N -0.076 108.668 108.800 -0.094 0.000 2.442 61 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.219 61 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.219 61 G C 1.627 176.351 174.900 -0.292 0.000 1.141 61 G CA 1.253 46.321 45.100 -0.053 0.000 0.763 61 G HN 0.502 nan 8.290 nan 0.000 0.554 62 K N 0.081 120.040 120.400 -0.735 0.000 2.032 62 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 62 K C 2.628 178.869 176.600 -0.598 0.000 1.048 62 K CA 1.696 57.124 56.287 -1.432 0.000 0.927 62 K CB -0.182 31.672 32.500 -1.078 0.000 0.712 62 K HN 0.419 nan 8.250 nan 0.000 0.441 63 Q N 0.104 119.722 119.800 -0.304 0.000 2.123 63 Q HA -0.074 4.266 4.340 -0.000 0.000 0.199 63 Q C 2.159 178.139 176.000 -0.033 0.000 0.966 63 Q CA 1.349 57.077 55.803 -0.125 0.000 0.845 63 Q CB -0.014 28.668 28.738 -0.093 0.000 0.907 63 Q HN 0.361 nan 8.270 nan 0.000 0.439 64 I N -0.085 120.453 120.570 -0.054 0.000 2.226 64 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 64 I C 2.134 178.313 176.117 0.103 0.000 1.100 64 I CA 0.834 62.150 61.300 0.027 0.000 1.374 64 I CB -0.216 37.787 38.000 0.006 0.000 1.057 64 I HN 0.027 nan 8.210 nan 0.000 0.413 65 V N 0.587 120.529 119.914 0.047 0.000 2.343 65 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 65 V C 2.350 178.506 176.094 0.105 0.000 1.051 65 V CA 1.882 64.251 62.300 0.115 0.000 1.036 65 V CB -0.657 31.312 31.823 0.244 0.000 0.654 65 V HN 0.417 nan 8.190 nan 0.000 0.451 66 E N -0.853 119.376 120.200 0.048 0.000 2.085 66 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 66 E C 2.019 178.685 176.600 0.111 0.000 0.994 66 E CA 1.663 58.101 56.400 0.063 0.000 0.801 66 E CB -0.221 29.494 29.700 0.026 0.000 0.743 66 E HN 0.754 nan 8.360 nan 0.000 0.453 67 W N 1.134 122.419 121.300 -0.026 0.000 2.358 67 W HA -0.172 4.488 4.660 0.000 0.000 0.303 67 W C 1.731 178.249 176.519 -0.001 0.000 1.208 67 W CA 1.178 58.514 57.345 -0.014 0.000 1.274 67 W CB -0.144 29.305 29.460 -0.018 0.000 1.138 67 W HN 0.067 nan 8.180 nan 0.000 0.515 68 I N 0.561 121.238 120.570 0.179 0.000 2.163 68 I HA -0.358 3.812 4.170 -0.000 0.000 0.240 68 I C 2.535 178.656 176.117 0.007 0.000 1.081 68 I CA 1.268 62.623 61.300 0.093 0.000 1.353 68 I CB -0.818 37.257 38.000 0.124 0.000 1.054 68 I HN -0.143 nan 8.210 nan 0.000 0.407 69 L N 0.343 121.580 121.223 0.024 0.000 2.141 69 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 69 L C 2.543 179.386 176.870 -0.045 0.000 1.094 69 L CA 1.270 56.113 54.840 0.005 0.000 0.763 69 L CB -0.580 41.502 42.059 0.039 0.000 0.908 69 L HN 0.217 nan 8.230 nan 0.000 0.437 70 K N 0.563 120.909 120.400 -0.089 0.000 2.097 70 K HA -0.225 4.095 4.320 -0.000 0.000 0.205 70 K C 1.996 178.477 176.600 -0.199 0.000 1.050 70 K CA 1.293 57.491 56.287 -0.148 0.000 0.938 70 K CB 0.096 32.472 32.500 -0.205 0.000 0.718 70 K HN 0.186 nan 8.250 nan 0.000 0.442 71 E N 0.258 120.310 120.200 -0.246 0.000 2.268 71 E HA -0.088 4.262 4.350 -0.000 0.000 0.195 71 E C -0.114 176.416 176.600 -0.118 0.000 0.995 71 E CA 0.691 56.956 56.400 -0.225 0.000 0.836 71 E CB 0.344 29.903 29.700 -0.235 0.000 0.763 71 E HN 0.288 nan 8.360 nan 0.000 0.491 72 E N 0.000 120.151 120.200 -0.082 0.000 2.725 72 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 72 E CA 0.000 56.371 56.400 -0.048 0.000 0.976 72 E CB 0.000 29.685 29.700 -0.026 0.000 0.812 72 E HN 0.000 nan 8.360 nan 0.000 0.440