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 1rfy_1_B DATA FIRST_RESID 12 DATA SEQUENCE VELRPLIGLT RGLPPTDLET ITIDAIRTHR RLVEKADELF QALPETYKTG DATA SEQUENCE QACGGPQHIR YIEASIEMHA QMSALNTLIS ILGFIPKV 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.086 176.094 -0.014 0.000 1.182 12 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 12 V CB 0.000 31.813 31.823 -0.016 0.000 1.184 13 E N 0.643 120.833 120.200 -0.016 0.000 2.060 13 E HA 0.193 4.543 4.350 0.000 0.000 0.189 13 E C 0.419 177.011 176.600 -0.013 0.000 0.974 13 E CA 0.815 57.207 56.400 -0.014 0.000 0.808 13 E CB 0.345 30.036 29.700 -0.015 0.000 0.768 13 E HN 0.403 nan 8.360 nan 0.000 0.453 14 L N 1.065 122.279 121.223 -0.014 0.000 2.504 14 L HA 0.315 4.656 4.340 0.000 0.000 0.249 14 L C 1.587 178.450 176.870 -0.013 0.000 1.120 14 L CA -0.441 54.391 54.840 -0.013 0.000 0.997 14 L CB 0.836 42.887 42.059 -0.013 0.000 1.349 14 L HN 0.083 nan 8.230 nan 0.000 0.439 15 R N 2.280 122.774 120.500 -0.011 0.000 2.133 15 R HA -0.151 4.189 4.340 0.000 0.000 0.247 15 R C -0.531 175.763 176.300 -0.010 0.000 1.151 15 R CA 2.029 58.123 56.100 -0.010 0.000 0.971 15 R CB -2.462 27.834 30.300 -0.008 0.000 0.866 15 R HN 0.423 nan 8.270 nan 0.000 0.447 16 P HA -0.105 nan 4.420 nan 0.000 0.221 16 P C 1.049 178.343 177.300 -0.010 0.000 1.145 16 P CA 0.771 63.866 63.100 -0.008 0.000 0.795 16 P CB -0.087 31.609 31.700 -0.008 0.000 0.775 17 L N -1.667 119.549 121.223 -0.012 0.000 2.191 17 L HA -0.138 4.202 4.340 0.000 0.000 0.212 17 L C 2.232 179.093 176.870 -0.015 0.000 1.103 17 L CA 1.222 56.053 54.840 -0.015 0.000 0.769 17 L CB -0.805 41.243 42.059 -0.019 0.000 0.908 17 L HN 0.022 nan 8.230 nan 0.000 0.438 18 I N 0.179 120.741 120.570 -0.013 0.000 2.163 18 I HA -0.177 3.993 4.170 0.000 0.000 0.240 18 I C 2.680 178.792 176.117 -0.008 0.000 1.081 18 I CA 1.530 62.823 61.300 -0.011 0.000 1.353 18 I CB -0.873 37.121 38.000 -0.009 0.000 1.054 18 I HN 0.230 nan 8.210 nan 0.000 0.407 19 G N 0.938 109.734 108.800 -0.007 0.000 2.408 19 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 19 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 19 G C 1.671 176.568 174.900 -0.006 0.000 1.150 19 G CA 0.376 45.473 45.100 -0.005 0.000 0.776 19 G HN 0.225 nan 8.290 nan 0.000 0.542 20 L N 1.720 122.939 121.223 -0.007 0.000 2.083 20 L HA -0.019 4.321 4.340 0.000 0.000 0.209 20 L C 2.861 179.726 176.870 -0.008 0.000 1.083 20 L CA 2.553 57.388 54.840 -0.007 0.000 0.752 20 L CB -0.564 41.490 42.059 -0.009 0.000 0.899 20 L HN 0.333 nan 8.230 nan 0.000 0.433 21 T N -3.356 111.192 114.554 -0.009 0.000 3.107 21 T HA 0.050 4.400 4.350 0.000 0.000 0.249 21 T C 1.102 175.798 174.700 -0.006 0.000 1.096 21 T CA -0.452 61.642 62.100 -0.010 0.000 1.012 21 T CB -0.485 68.374 68.868 -0.016 0.000 0.977 21 T HN 0.256 nan 8.240 nan 0.000 0.527 22 R N 1.123 121.621 120.500 -0.004 0.000 2.502 22 R HA 0.341 4.682 4.340 0.000 0.000 0.292 22 R C 1.460 177.760 176.300 0.001 0.000 0.998 22 R CA 1.359 57.459 56.100 -0.001 0.000 1.056 22 R CB -0.575 29.724 30.300 -0.001 0.000 0.939 22 R HN 0.469 nan 8.270 nan 0.000 0.411 23 G N 3.503 112.305 108.800 0.003 0.000 2.199 23 G HA2 -0.279 3.682 3.960 0.000 0.000 0.254 23 G HA3 -0.279 3.682 3.960 0.000 0.000 0.254 23 G C 0.185 175.088 174.900 0.005 0.000 0.982 23 G CA -0.048 45.055 45.100 0.005 0.000 0.632 23 G HN 0.539 nan 8.290 nan 0.000 0.529 24 L N 1.940 123.165 121.223 0.004 0.000 2.499 24 L HA 0.247 4.587 4.340 0.000 0.000 0.273 24 L C -1.408 175.468 176.870 0.010 0.000 1.195 24 L CA -1.318 53.525 54.840 0.004 0.000 0.882 24 L CB 0.581 42.640 42.059 -0.000 0.000 1.133 24 L HN -0.022 nan 8.230 nan 0.000 0.483 25 P HA 0.050 nan 4.420 nan 0.000 0.265 25 P C -2.003 175.312 177.300 0.025 0.000 1.193 25 P CA -0.893 62.218 63.100 0.018 0.000 0.765 25 P CB 0.307 32.016 31.700 0.015 0.000 0.823 26 P HA -0.225 nan 4.420 nan 0.000 0.216 26 P C 1.314 178.652 177.300 0.063 0.000 1.154 26 P CA 1.891 65.028 63.100 0.062 0.000 0.865 26 P CB -0.279 31.471 31.700 0.085 0.000 0.789 27 T N -0.844 113.742 114.554 0.053 0.000 2.720 27 T HA -0.153 4.197 4.350 0.000 0.000 0.268 27 T C 1.289 176.006 174.700 0.029 0.000 1.037 27 T CA 1.699 63.828 62.100 0.048 0.000 1.144 27 T CB -0.944 67.946 68.868 0.036 0.000 0.864 27 T HN 0.171 nan 8.240 nan 0.000 0.444 28 D N 0.738 121.149 120.400 0.018 0.000 2.149 28 D HA -0.005 4.635 4.640 0.000 0.000 0.201 28 D C 2.018 178.315 176.300 -0.004 0.000 0.972 28 D CA 0.461 54.465 54.000 0.007 0.000 0.835 28 D CB -0.412 40.391 40.800 0.005 0.000 0.966 28 D HN 0.201 nan 8.370 nan 0.000 0.476 29 L N 1.439 122.658 121.223 -0.007 0.000 2.093 29 L HA -0.116 4.224 4.340 0.000 0.000 0.208 29 L C 1.871 178.709 176.870 -0.054 0.000 1.085 29 L CA 1.695 56.517 54.840 -0.030 0.000 0.755 29 L CB -0.413 41.626 42.059 -0.033 0.000 0.904 29 L HN -0.056 nan 8.230 nan 0.000 0.435 30 E N -1.103 119.074 120.200 -0.039 0.000 2.051 30 E HA -0.207 4.143 4.350 0.000 0.000 0.192 30 E C 1.960 178.540 176.600 -0.034 0.000 0.991 30 E CA 1.822 58.190 56.400 -0.054 0.000 0.799 30 E CB -0.249 29.471 29.700 0.033 0.000 0.748 30 E HN 0.524 nan 8.360 nan 0.000 0.449 31 T N 1.380 115.928 114.554 -0.010 0.000 2.684 31 T HA -0.145 4.206 4.350 0.000 0.000 0.267 31 T C 1.955 176.645 174.700 -0.016 0.000 1.036 31 T CA 0.956 63.052 62.100 -0.006 0.000 1.148 31 T CB -0.189 68.680 68.868 0.001 0.000 0.863 31 T HN 0.117 nan 8.240 nan 0.000 0.436 32 I N 0.997 121.553 120.570 -0.023 0.000 2.286 32 I HA -0.176 3.994 4.170 0.000 0.000 0.248 32 I C 2.639 178.734 176.117 -0.036 0.000 1.115 32 I CA 1.133 62.418 61.300 -0.026 0.000 1.392 32 I CB -0.545 37.439 38.000 -0.027 0.000 1.065 32 I HN 0.267 nan 8.210 nan 0.000 0.418 33 T N 1.018 115.537 114.554 -0.057 0.000 2.777 33 T HA -0.064 4.286 4.350 0.000 0.000 0.266 33 T C 1.924 176.592 174.700 -0.054 0.000 1.040 33 T CA 1.158 63.213 62.100 -0.075 0.000 1.141 33 T CB -0.189 68.599 68.868 -0.134 0.000 0.868 33 T HN 0.233 nan 8.240 nan 0.000 0.444 34 I N 1.393 121.938 120.570 -0.041 0.000 2.226 34 I HA -0.177 3.993 4.170 0.000 0.000 0.245 34 I C 2.153 178.265 176.117 -0.008 0.000 1.100 34 I CA 1.213 62.502 61.300 -0.019 0.000 1.374 34 I CB -0.326 37.670 38.000 -0.006 0.000 1.057 34 I HN 0.123 nan 8.210 nan 0.000 0.413 35 D N 0.905 121.299 120.400 -0.009 0.000 2.224 35 D HA -0.077 4.563 4.640 0.000 0.000 0.205 35 D C 2.202 178.503 176.300 0.002 0.000 0.965 35 D CA 1.233 55.232 54.000 -0.003 0.000 0.852 35 D CB -0.066 40.731 40.800 -0.004 0.000 0.947 35 D HN 0.330 nan 8.370 nan 0.000 0.494 36 A N 0.456 123.273 122.820 -0.005 0.000 1.969 36 A HA -0.072 4.248 4.320 0.000 0.000 0.218 36 A C 2.280 179.880 177.584 0.027 0.000 1.169 36 A CA 0.582 52.620 52.037 0.002 0.000 0.635 36 A CB -0.509 18.479 19.000 -0.020 0.000 0.810 36 A HN 0.173 nan 8.150 nan 0.000 0.445 37 I N -1.041 119.541 120.570 0.019 0.000 2.252 37 I HA -0.225 3.945 4.170 0.000 0.000 0.245 37 I C 2.695 178.855 176.117 0.072 0.000 1.102 37 I CA 1.551 62.881 61.300 0.049 0.000 1.385 37 I CB -0.290 37.723 38.000 0.022 0.000 1.064 37 I HN 0.366 nan 8.210 nan 0.000 0.414 38 R N 0.574 121.095 120.500 0.035 0.000 2.081 38 R HA -0.159 4.181 4.340 0.000 0.000 0.235 38 R C 2.256 178.565 176.300 0.016 0.000 1.131 38 R CA 2.061 58.173 56.100 0.020 0.000 0.960 38 R CB -0.273 30.032 30.300 0.009 0.000 0.856 38 R HN 0.234 nan 8.270 nan 0.000 0.436 39 T N -0.160 114.409 114.554 0.025 0.000 2.746 39 T HA -0.188 4.162 4.350 0.000 0.000 0.267 39 T C 1.464 176.179 174.700 0.025 0.000 1.039 39 T CA 1.773 63.884 62.100 0.018 0.000 1.142 39 T CB -0.477 68.403 68.868 0.020 0.000 0.866 39 T HN 0.518 nan 8.240 nan 0.000 0.444 40 H N 1.639 120.690 119.070 -0.031 0.000 2.319 40 H HA 0.005 4.561 4.556 0.000 0.000 0.299 40 H C 2.366 177.671 175.328 -0.039 0.000 1.092 40 H CA 1.688 57.713 56.048 -0.039 0.000 1.302 40 H CB -0.098 29.641 29.762 -0.039 0.000 1.373 40 H HN 0.195 nan 8.280 nan 0.000 0.497 41 R N -0.707 119.666 120.500 -0.212 0.000 2.120 41 R HA -0.094 4.246 4.340 0.000 0.000 0.234 41 R C 2.837 179.031 176.300 -0.177 0.000 1.123 41 R CA 1.466 57.416 56.100 -0.251 0.000 0.975 41 R CB -0.224 30.021 30.300 -0.092 0.000 0.866 41 R HN 0.437 nan 8.270 nan 0.000 0.446 42 R N 1.265 121.701 120.500 -0.107 0.000 2.092 42 R HA -0.028 4.312 4.340 0.000 0.000 0.231 42 R C 2.166 178.414 176.300 -0.087 0.000 1.119 42 R CA 1.335 57.391 56.100 -0.073 0.000 0.970 42 R CB -1.364 28.912 30.300 -0.041 0.000 0.864 42 R HN 0.190 nan 8.270 nan 0.000 0.440 43 L N 0.242 121.399 121.223 -0.111 0.000 2.109 43 L HA -0.088 4.252 4.340 0.000 0.000 0.207 43 L C 2.570 179.355 176.870 -0.142 0.000 1.086 43 L CA 0.875 55.652 54.840 -0.105 0.000 0.760 43 L CB -0.326 41.684 42.059 -0.082 0.000 0.910 43 L HN 0.199 nan 8.230 nan 0.000 0.437 44 V N -0.103 119.668 119.914 -0.239 0.000 2.307 44 V HA -0.255 3.865 4.120 0.000 0.000 0.245 44 V C 2.345 178.370 176.094 -0.116 0.000 1.045 44 V CA 1.739 63.904 62.300 -0.225 0.000 1.024 44 V CB -0.398 31.215 31.823 -0.349 0.000 0.651 44 V HN 0.440 nan 8.190 nan 0.000 0.449 45 E N 0.359 120.497 120.200 -0.104 0.000 2.077 45 E HA -0.226 4.124 4.350 0.000 0.000 0.193 45 E C 2.507 179.099 176.600 -0.012 0.000 0.989 45 E CA 1.764 58.135 56.400 -0.048 0.000 0.800 45 E CB -0.282 29.391 29.700 -0.046 0.000 0.746 45 E HN 0.676 nan 8.360 nan 0.000 0.452 46 K N 1.027 121.415 120.400 -0.020 0.000 2.026 46 K HA -0.015 4.306 4.320 0.000 0.000 0.208 46 K C 2.172 178.803 176.600 0.052 0.000 1.048 46 K CA 1.460 57.752 56.287 0.009 0.000 0.929 46 K CB -1.189 31.306 32.500 -0.008 0.000 0.713 46 K HN 0.214 nan 8.250 nan 0.000 0.439 47 A N 1.502 124.346 122.820 0.040 0.000 1.902 47 A HA -0.182 4.138 4.320 0.000 0.000 0.217 47 A C 2.249 179.996 177.584 0.271 0.000 1.181 47 A CA 2.264 54.373 52.037 0.120 0.000 0.623 47 A CB -0.702 18.303 19.000 0.009 0.000 0.818 47 A HN 0.684 nan 8.150 nan 0.000 0.443 48 D N -0.754 119.739 120.400 0.154 0.000 2.117 48 D HA -0.142 4.498 4.640 0.000 0.000 0.198 48 D C 1.897 178.306 176.300 0.182 0.000 0.982 48 D CA 1.321 55.418 54.000 0.163 0.000 0.828 48 D CB -0.073 40.763 40.800 0.059 0.000 0.967 48 D HN 0.351 nan 8.370 nan 0.000 0.464 49 E N -0.251 120.020 120.200 0.120 0.000 2.085 49 E HA -0.152 4.198 4.350 0.000 0.000 0.194 49 E C 2.145 178.808 176.600 0.104 0.000 0.994 49 E CA 0.490 56.945 56.400 0.090 0.000 0.801 49 E CB -0.272 29.460 29.700 0.055 0.000 0.743 49 E HN 0.314 nan 8.360 nan 0.000 0.453 50 L N -0.050 121.267 121.223 0.157 0.000 2.056 50 L HA -0.111 4.229 4.340 0.000 0.000 0.207 50 L C 2.223 179.148 176.870 0.092 0.000 1.078 50 L CA 1.193 56.128 54.840 0.158 0.000 0.749 50 L CB -0.938 41.280 42.059 0.266 0.000 0.901 50 L HN 0.097 nan 8.230 nan 0.000 0.433 51 F N 0.131 120.051 119.950 -0.049 0.000 2.102 51 F HA -0.254 4.273 4.527 0.000 0.000 0.298 51 F C 2.515 178.212 175.800 -0.172 0.000 1.105 51 F CA 1.469 59.262 58.000 -0.346 0.000 1.239 51 F CB -0.130 38.677 39.000 -0.321 0.000 0.991 51 F HN 0.136 nan 8.300 nan 0.000 0.474 52 Q N 0.302 120.155 119.800 0.088 0.000 2.181 52 Q HA -0.141 4.199 4.340 0.000 0.000 0.205 52 Q C 2.230 178.169 176.000 -0.102 0.000 0.980 52 Q CA 1.396 57.208 55.803 0.014 0.000 0.862 52 Q CB -0.918 27.868 28.738 0.080 0.000 0.905 52 Q HN 0.553 nan 8.270 nan 0.000 0.429 53 A N 0.005 122.764 122.820 -0.101 0.000 2.251 53 A HA 0.164 4.484 4.320 0.000 0.000 0.209 53 A C 0.982 178.466 177.584 -0.166 0.000 1.187 53 A CA -0.153 51.822 52.037 -0.103 0.000 0.823 53 A CB -0.089 18.877 19.000 -0.057 0.000 0.846 53 A HN 0.193 nan 8.150 nan 0.000 0.486 54 L N 0.694 121.751 121.223 -0.277 0.000 2.439 54 L HA 0.212 4.552 4.340 0.000 0.000 0.269 54 L C -2.204 174.524 176.870 -0.237 0.000 1.179 54 L CA -1.875 52.770 54.840 -0.326 0.000 0.828 54 L CB 0.365 42.136 42.059 -0.481 0.000 1.106 54 L HN 0.039 nan 8.230 nan 0.000 0.467 55 P HA -0.004 nan 4.420 nan 0.000 0.269 55 P C 0.237 177.518 177.300 -0.032 0.000 1.215 55 P CA -0.238 62.842 63.100 -0.033 0.000 0.780 55 P CB 0.504 32.257 31.700 0.088 0.000 0.898 56 E N 0.929 121.100 120.200 -0.048 0.000 2.171 56 E HA -0.186 4.164 4.350 0.000 0.000 0.197 56 E C 1.735 178.300 176.600 -0.057 0.000 0.997 56 E CA 2.135 58.497 56.400 -0.064 0.000 0.810 56 E CB -1.129 28.545 29.700 -0.043 0.000 0.738 56 E HN 0.630 nan 8.360 nan 0.000 0.467 57 T N -1.620 112.909 114.554 -0.041 0.000 2.833 57 T HA -0.187 4.164 4.350 0.000 0.000 0.269 57 T C 1.920 176.497 174.700 -0.206 0.000 1.054 57 T CA 1.133 63.161 62.100 -0.120 0.000 1.135 57 T CB -0.538 68.231 68.868 -0.164 0.000 0.869 57 T HN 0.123 nan 8.240 nan 0.000 0.466 58 Y N 1.843 122.019 120.300 -0.207 0.000 2.286 58 Y HA 0.233 4.783 4.550 0.000 0.000 0.293 58 Y C 2.645 178.399 175.900 -0.244 0.000 1.124 58 Y CA 0.530 58.460 58.100 -0.283 0.000 1.178 58 Y CB -0.178 38.055 38.460 -0.378 0.000 1.010 58 Y HN 0.173 nan 8.280 nan 0.000 0.536 59 K N -0.518 119.790 120.400 -0.154 0.000 2.209 59 K HA -0.113 4.207 4.320 0.000 0.000 0.204 59 K C 1.628 178.274 176.600 0.076 0.000 1.048 59 K CA 1.761 57.943 56.287 -0.174 0.000 0.940 59 K CB -0.333 31.995 32.500 -0.285 0.000 0.729 59 K HN 0.383 nan 8.250 nan 0.000 0.451 60 T N -3.327 111.230 114.554 0.006 0.000 3.069 60 T HA 0.228 4.579 4.350 0.000 0.000 0.252 60 T C 1.228 175.929 174.700 0.002 0.000 1.053 60 T CA 0.236 62.348 62.100 0.021 0.000 0.964 60 T CB 0.650 69.513 68.868 -0.009 0.000 1.005 60 T HN 0.298 nan 8.240 nan 0.000 0.532 61 G N 1.668 110.457 108.800 -0.018 0.000 2.148 61 G HA2 -0.311 3.650 3.960 0.000 0.000 0.254 61 G HA3 -0.311 3.650 3.960 0.000 0.000 0.254 61 G C 0.624 175.464 174.900 -0.100 0.000 0.981 61 G CA 0.428 45.508 45.100 -0.033 0.000 0.670 61 G HN 0.575 nan 8.290 nan 0.000 0.528 62 Q N -0.444 119.266 119.800 -0.150 0.000 2.451 62 Q HA 0.520 4.860 4.340 0.000 0.000 0.206 62 Q C 1.023 176.856 176.000 -0.278 0.000 0.947 62 Q CA 0.927 56.629 55.803 -0.168 0.000 0.937 62 Q CB 0.391 29.047 28.738 -0.138 0.000 1.025 62 Q HN 1.099 nan 8.270 nan 0.000 0.511 63 A N -0.333 122.211 122.820 -0.459 0.000 2.547 63 A HA 0.611 4.931 4.320 0.000 0.000 0.297 63 A C -1.360 175.745 177.584 -0.799 0.000 1.056 63 A CA -0.661 50.939 52.037 -0.728 0.000 0.688 63 A CB 1.316 19.581 19.000 -1.225 0.000 1.282 63 A HN 0.167 nan 8.150 nan 0.000 0.400 64 C N 0.233 119.283 119.300 -0.417 0.000 2.994 64 C HA 1.012 5.472 4.460 0.000 0.000 0.305 64 C C 0.660 175.778 174.990 0.212 0.000 1.251 64 C CA 0.383 59.365 59.018 -0.060 0.000 1.478 64 C CB 1.201 28.990 27.740 0.082 0.000 1.922 64 C HN 2.688 nan 8.230 nan 0.000 0.472 65 G N 0.793 109.902 108.800 0.514 0.000 2.712 65 G HA2 0.531 4.492 3.960 0.000 0.000 0.683 65 G HA3 0.531 4.492 3.960 0.000 0.000 0.683 65 G C -0.102 175.006 174.900 0.347 0.000 1.320 65 G CA -0.077 45.240 45.100 0.363 0.000 0.847 65 G HN 2.915 nan 8.290 nan 0.000 0.553 66 G N -1.212 107.708 108.800 0.200 0.000 2.675 66 G HA2 0.315 4.275 3.960 0.000 0.000 0.686 66 G HA3 0.315 4.275 3.960 0.000 0.000 0.686 66 G C -1.160 173.791 174.900 0.086 0.000 1.215 66 G CA 0.399 45.576 45.100 0.128 0.000 0.777 66 G HN 1.043 nan 8.290 nan 0.000 0.638 67 P HA -0.150 nan 4.420 nan 0.000 0.215 67 P C 1.847 179.153 177.300 0.010 0.000 1.157 67 P CA 1.883 64.996 63.100 0.022 0.000 0.874 67 P CB 0.102 31.808 31.700 0.010 0.000 0.790 68 Q N -1.467 118.317 119.800 -0.026 0.000 2.050 68 Q HA -0.262 4.078 4.340 0.000 0.000 0.202 68 Q C 2.249 178.253 176.000 0.007 0.000 0.980 68 Q CA 1.531 57.304 55.803 -0.049 0.000 0.840 68 Q CB -0.462 28.191 28.738 -0.142 0.000 0.898 68 Q HN 0.257 nan 8.270 nan 0.000 0.424 69 H N 0.296 119.280 119.070 -0.142 0.000 2.353 69 H HA -0.054 4.502 4.556 0.000 0.000 0.300 69 H C 1.810 177.208 175.328 0.116 0.000 1.090 69 H CA 1.826 57.867 56.048 -0.012 0.000 1.327 69 H CB -0.224 29.560 29.762 0.037 0.000 1.383 69 H HN 0.280 nan 8.280 nan 0.000 0.508 70 I N 0.008 120.604 120.570 0.042 0.000 2.208 70 I HA -0.298 3.872 4.170 0.000 0.000 0.245 70 I C 2.535 178.632 176.117 -0.033 0.000 1.097 70 I CA 1.398 62.681 61.300 -0.028 0.000 1.363 70 I CB -0.252 37.754 38.000 0.010 0.000 1.051 70 I HN 0.261 nan 8.210 nan 0.000 0.413 71 R N -0.420 120.086 120.500 0.010 0.000 2.096 71 R HA -0.220 4.120 4.340 0.000 0.000 0.235 71 R C 2.375 178.692 176.300 0.027 0.000 1.127 71 R CA 1.644 57.751 56.100 0.012 0.000 0.968 71 R CB -0.537 29.777 30.300 0.024 0.000 0.861 71 R HN 0.396 nan 8.270 nan 0.000 0.440 72 Y N 1.505 121.788 120.300 -0.028 0.000 2.163 72 Y HA -0.137 4.413 4.550 0.000 0.000 0.288 72 Y C 1.906 177.798 175.900 -0.012 0.000 1.136 72 Y CA 1.177 59.283 58.100 0.010 0.000 1.147 72 Y CB -0.320 38.184 38.460 0.075 0.000 0.987 72 Y HN -0.102 nan 8.280 nan 0.000 0.509 73 I N 0.487 120.842 120.570 -0.358 0.000 2.208 73 I HA -0.305 3.865 4.170 0.000 0.000 0.245 73 I C 2.253 178.208 176.117 -0.270 0.000 1.097 73 I CA 1.916 62.971 61.300 -0.407 0.000 1.363 73 I CB -0.434 37.406 38.000 -0.267 0.000 1.051 73 I HN 0.329 nan 8.210 nan 0.000 0.413 74 E N 0.820 120.920 120.200 -0.166 0.000 2.110 74 E HA -0.198 4.153 4.350 0.000 0.000 0.193 74 E C 2.324 178.859 176.600 -0.108 0.000 0.988 74 E CA 1.208 57.546 56.400 -0.104 0.000 0.804 74 E CB -0.163 29.500 29.700 -0.061 0.000 0.745 74 E HN 0.524 nan 8.360 nan 0.000 0.458 75 A N 0.861 123.601 122.820 -0.133 0.000 1.930 75 A HA -0.171 4.149 4.320 0.000 0.000 0.217 75 A C 2.256 179.748 177.584 -0.152 0.000 1.175 75 A CA 1.625 53.596 52.037 -0.109 0.000 0.627 75 A CB -0.477 18.486 19.000 -0.063 0.000 0.815 75 A HN 0.203 nan 8.150 nan 0.000 0.443 76 S N -0.507 115.030 115.700 -0.271 0.000 2.383 76 S HA -0.081 4.389 4.470 0.000 0.000 0.227 76 S C 1.891 176.467 174.600 -0.041 0.000 1.026 76 S CA 1.235 59.299 58.200 -0.227 0.000 0.981 76 S CB -0.507 62.476 63.200 -0.361 0.000 0.818 76 S HN 0.486 nan 8.310 nan 0.000 0.472 77 I N 1.256 121.803 120.570 -0.038 0.000 2.226 77 I HA -0.166 4.004 4.170 0.000 0.000 0.245 77 I C 2.653 178.784 176.117 0.024 0.000 1.100 77 I CA 1.707 63.024 61.300 0.029 0.000 1.374 77 I CB -0.371 37.617 38.000 -0.020 0.000 1.057 77 I HN 0.465 nan 8.210 nan 0.000 0.413 78 E N 0.803 120.990 120.200 -0.021 0.000 2.110 78 E HA -0.272 4.078 4.350 0.000 0.000 0.193 78 E C 2.327 178.917 176.600 -0.016 0.000 0.988 78 E CA 1.114 57.504 56.400 -0.016 0.000 0.804 78 E CB -0.009 29.675 29.700 -0.028 0.000 0.745 78 E HN 0.283 nan 8.360 nan 0.000 0.458 79 M N 0.365 119.930 119.600 -0.058 0.000 2.067 79 M HA -0.179 4.301 4.480 0.000 0.000 0.260 79 M C 1.688 177.946 176.300 -0.070 0.000 1.069 79 M CA 1.962 57.208 55.300 -0.091 0.000 1.117 79 M CB -0.781 31.698 32.600 -0.203 0.000 1.334 79 M HN 0.251 nan 8.290 nan 0.000 0.407 80 H N -0.150 118.922 119.070 0.004 0.000 2.387 80 H HA -0.032 4.524 4.556 0.000 0.000 0.299 80 H C 2.061 177.387 175.328 -0.004 0.000 1.090 80 H CA 1.955 58.005 56.048 0.003 0.000 1.332 80 H CB -0.145 29.608 29.762 -0.016 0.000 1.386 80 H HN 0.566 nan 8.280 nan 0.000 0.516 81 A N 0.579 123.462 122.820 0.106 0.000 1.877 81 A HA -0.216 4.104 4.320 0.000 0.000 0.216 81 A C 2.229 179.831 177.584 0.030 0.000 1.186 81 A CA 1.620 53.688 52.037 0.052 0.000 0.620 81 A CB -0.425 18.593 19.000 0.029 0.000 0.822 81 A HN 0.375 nan 8.150 nan 0.000 0.443 82 Q N -1.110 118.706 119.800 0.028 0.000 2.224 82 Q HA -0.155 4.185 4.340 0.000 0.000 0.203 82 Q C 1.921 177.927 176.000 0.009 0.000 0.970 82 Q CA 1.773 57.588 55.803 0.020 0.000 0.865 82 Q CB -0.193 28.564 28.738 0.031 0.000 0.922 82 Q HN 0.568 nan 8.270 nan 0.000 0.445 83 M N -0.101 119.507 119.600 0.014 0.000 2.159 83 M HA -0.103 4.377 4.480 0.000 0.000 0.263 83 M C 2.143 178.406 176.300 -0.061 0.000 1.063 83 M CA 1.633 56.892 55.300 -0.067 0.000 1.110 83 M CB -0.593 31.972 32.600 -0.059 0.000 1.374 83 M HN 0.077 nan 8.290 nan 0.000 0.411 84 S N -0.323 115.368 115.700 -0.015 0.000 2.382 84 S HA -0.068 4.403 4.470 0.000 0.000 0.228 84 S C 2.016 176.598 174.600 -0.029 0.000 1.027 84 S CA 1.395 59.586 58.200 -0.017 0.000 0.991 84 S CB -0.490 62.711 63.200 0.001 0.000 0.823 84 S HN 0.642 nan 8.310 nan 0.000 0.469 85 A N 1.305 124.111 122.820 -0.025 0.000 1.898 85 A HA 0.028 4.348 4.320 0.000 0.000 0.216 85 A C 2.126 179.684 177.584 -0.044 0.000 1.181 85 A CA 1.576 53.596 52.037 -0.028 0.000 0.620 85 A CB -0.877 18.112 19.000 -0.019 0.000 0.819 85 A HN 0.562 nan 8.150 nan 0.000 0.442 86 L N 0.717 121.905 121.223 -0.059 0.000 2.046 86 L HA -0.181 4.159 4.340 0.000 0.000 0.208 86 L C 1.835 178.652 176.870 -0.089 0.000 1.077 86 L CA 2.396 57.187 54.840 -0.082 0.000 0.747 86 L CB -1.096 40.888 42.059 -0.126 0.000 0.896 86 L HN 0.500 nan 8.230 nan 0.000 0.432 87 N N -1.623 117.025 118.700 -0.087 0.000 2.069 87 N HA -0.203 4.538 4.740 0.000 0.000 0.191 87 N C 1.502 176.977 175.510 -0.059 0.000 1.031 87 N CA 1.854 54.860 53.050 -0.073 0.000 0.852 87 N CB -0.126 38.325 38.487 -0.060 0.000 1.018 87 N HN 0.415 nan 8.380 nan 0.000 0.423 88 T N 1.299 115.823 114.554 -0.050 0.000 2.777 88 T HA -0.049 4.301 4.350 0.000 0.000 0.266 88 T C 1.973 176.642 174.700 -0.052 0.000 1.040 88 T CA 0.715 62.789 62.100 -0.043 0.000 1.141 88 T CB -0.227 68.621 68.868 -0.033 0.000 0.868 88 T HN 0.145 nan 8.240 nan 0.000 0.444 89 L N 0.271 121.458 121.223 -0.061 0.000 2.046 89 L HA -0.038 4.302 4.340 0.000 0.000 0.208 89 L C 2.437 179.245 176.870 -0.103 0.000 1.077 89 L CA 1.225 56.020 54.840 -0.075 0.000 0.747 89 L CB -0.546 41.468 42.059 -0.074 0.000 0.896 89 L HN 0.266 nan 8.230 nan 0.000 0.432 90 I N -1.007 119.499 120.570 -0.105 0.000 2.315 90 I HA -0.255 3.915 4.170 0.000 0.000 0.248 90 I C 2.560 178.617 176.117 -0.100 0.000 1.117 90 I CA 0.973 62.197 61.300 -0.127 0.000 1.404 90 I CB -0.184 37.755 38.000 -0.102 0.000 1.071 90 I HN 0.169 nan 8.210 nan 0.000 0.419 91 S N 0.826 116.486 115.700 -0.067 0.000 2.368 91 S HA -0.091 4.379 4.470 0.000 0.000 0.224 91 S C 1.988 176.565 174.600 -0.039 0.000 1.029 91 S CA 1.206 59.381 58.200 -0.042 0.000 0.988 91 S CB -0.223 62.959 63.200 -0.031 0.000 0.838 91 S HN 0.332 nan 8.310 nan 0.000 0.462 92 I N 0.861 121.401 120.570 -0.050 0.000 2.202 92 I HA -0.152 4.018 4.170 0.000 0.000 0.242 92 I C 2.301 178.389 176.117 -0.049 0.000 1.091 92 I CA 0.775 62.051 61.300 -0.040 0.000 1.368 92 I CB -0.320 37.655 38.000 -0.042 0.000 1.058 92 I HN 0.231 nan 8.210 nan 0.000 0.410 93 L N 1.163 122.319 121.223 -0.113 0.000 2.046 93 L HA -0.088 4.252 4.340 0.000 0.000 0.208 93 L C 1.689 178.505 176.870 -0.089 0.000 1.077 93 L CA 2.302 57.028 54.840 -0.191 0.000 0.747 93 L CB -0.879 40.914 42.059 -0.443 0.000 0.896 93 L HN 0.484 nan 8.230 nan 0.000 0.432 94 G N -2.568 106.198 108.800 -0.056 0.000 2.176 94 G HA2 -0.251 3.709 3.960 0.000 0.000 0.232 94 G HA3 -0.251 3.709 3.960 0.000 0.000 0.232 94 G C 0.311 175.351 174.900 0.233 0.000 0.986 94 G CA 0.196 45.360 45.100 0.108 0.000 0.643 94 G HN 0.758 nan 8.290 nan 0.000 0.522 95 F N -1.795 118.151 119.950 -0.006 0.000 2.817 95 F HA 0.776 5.303 4.527 0.000 0.000 0.317 95 F C -1.085 174.711 175.800 -0.006 0.000 1.168 95 F CA -2.294 55.703 58.000 -0.006 0.000 0.911 95 F CB 0.553 39.550 39.000 -0.004 0.000 1.337 95 F HN -0.015 nan 8.300 nan 0.000 0.464 96 I N 3.012 123.666 120.570 0.139 0.000 2.321 96 I HA 0.308 4.478 4.170 0.000 0.000 0.291 96 I C -2.295 173.922 176.117 0.166 0.000 0.998 96 I CA -2.326 58.991 61.300 0.029 0.000 1.227 96 I CB 0.978 39.008 38.000 0.049 0.000 1.368 96 I HN 0.387 nan 8.210 nan 0.000 0.466 97 P HA 0.161 nan 4.420 nan 0.000 0.269 97 P C -0.283 177.084 177.300 0.112 0.000 1.263 97 P CA -0.226 62.969 63.100 0.158 0.000 0.813 97 P CB -0.000 31.724 31.700 0.040 0.000 0.868 98 K N 3.138 123.616 120.400 0.130 0.000 2.263 98 K HA 0.573 4.893 4.320 0.000 0.000 0.282 98 K C 0.273 176.909 176.600 0.060 0.000 1.089 98 K CA -0.331 56.002 56.287 0.076 0.000 0.907 98 K CB 0.112 32.652 32.500 0.066 0.000 1.148 98 K HN 0.529 nan 8.250 nan 0.000 0.470 99 V N 0.000 119.941 119.914 0.046 0.000 2.409 99 V HA 0.000 4.120 4.120 0.000 0.000 0.244 99 V CA 0.000 62.322 62.300 0.036 0.000 1.235 99 V CB 0.000 31.841 31.823 0.031 0.000 1.184 99 V HN 0.000 nan 8.190 nan 0.000 0.556