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 1e8o_1_D DATA FIRST_RESID 2 DATA SEQUENCE VLLESEQFLT ELTRLFQKCR TSGSVYITLK KYDGXXXXXX XXXXXXXXXX DATA SEQUENCE XXNKCLLRAT DGKKKISTVV SSKEVNKFQM AYSNLLRANM DGLK 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.111 176.094 0.029 0.000 1.182 2 V CA 0.000 62.310 62.300 0.017 0.000 1.235 2 V CB 0.000 31.838 31.823 0.025 0.000 1.184 3 L N 5.111 126.344 121.223 0.017 0.000 2.287 3 L HA 0.738 5.078 4.340 -0.000 0.000 0.287 3 L C -0.516 176.373 176.870 0.032 0.000 1.022 3 L CA 0.301 55.147 54.840 0.009 0.000 0.814 3 L CB 1.099 43.144 42.059 -0.024 0.000 1.217 3 L HN 0.588 nan 8.230 nan 0.000 0.420 4 L N 2.629 123.893 121.223 0.068 0.000 2.347 4 L HA 0.587 4.927 4.340 -0.000 0.000 0.268 4 L C 0.022 176.923 176.870 0.052 0.000 1.019 4 L CA -0.868 54.025 54.840 0.088 0.000 0.806 4 L CB 1.333 43.498 42.059 0.176 0.000 1.339 4 L HN 0.533 nan 8.230 nan 0.000 0.463 5 E N -0.529 119.711 120.200 0.067 0.000 2.191 5 E HA 0.202 4.552 4.350 -0.000 0.000 0.278 5 E C 0.380 177.026 176.600 0.077 0.000 0.972 5 E CA -0.303 56.120 56.400 0.039 0.000 0.804 5 E CB 1.568 31.292 29.700 0.039 0.000 1.110 5 E HN 0.635 nan 8.360 nan 0.000 0.394 6 S N 3.469 119.181 115.700 0.018 0.000 2.507 6 S HA -0.427 4.043 4.470 -0.000 0.000 0.327 6 S C 1.465 176.222 174.600 0.261 0.000 1.255 6 S CA 2.255 60.497 58.200 0.070 0.000 1.276 6 S CB -0.739 62.502 63.200 0.069 0.000 1.296 6 S HN 0.842 nan 8.310 nan 0.000 0.459 7 E N 0.759 121.078 120.200 0.200 0.000 1.992 7 E HA -0.313 4.037 4.350 -0.000 0.000 0.202 7 E C 2.146 178.876 176.600 0.217 0.000 1.007 7 E CA 1.566 58.085 56.400 0.199 0.000 0.857 7 E CB -0.395 29.380 29.700 0.125 0.000 0.796 7 E HN 0.327 nan 8.360 nan 0.000 0.486 8 Q N -0.020 119.874 119.800 0.157 0.000 2.204 8 Q HA -0.310 4.030 4.340 -0.000 0.000 0.220 8 Q C 1.913 178.021 176.000 0.180 0.000 1.064 8 Q CA 2.838 58.724 55.803 0.139 0.000 0.946 8 Q CB -1.142 27.668 28.738 0.119 0.000 1.083 8 Q HN 0.560 nan 8.270 nan 0.000 0.443 9 F N -0.350 119.662 119.950 0.102 0.000 2.115 9 F HA -0.254 4.273 4.527 0.000 0.000 0.300 9 F C 1.730 177.637 175.800 0.178 0.000 1.092 9 F CA 1.962 60.040 58.000 0.129 0.000 1.245 9 F CB -0.268 38.816 39.000 0.139 0.000 0.995 9 F HN 0.186 nan 8.300 nan 0.000 0.481 10 L N -0.352 121.064 121.223 0.321 0.000 2.046 10 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 10 L C 2.652 179.550 176.870 0.048 0.000 1.077 10 L CA 1.878 56.835 54.840 0.195 0.000 0.747 10 L CB -1.442 40.752 42.059 0.226 0.000 0.896 10 L HN 0.337 nan 8.230 nan 0.000 0.432 11 T N -3.365 111.220 114.554 0.052 0.000 2.777 11 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 11 T C 1.741 176.432 174.700 -0.014 0.000 1.040 11 T CA 0.882 62.996 62.100 0.024 0.000 1.141 11 T CB -0.248 68.640 68.868 0.034 0.000 0.868 11 T HN 0.193 nan 8.240 nan 0.000 0.444 12 E N 1.192 121.361 120.200 -0.051 0.000 2.058 12 E HA -0.051 4.299 4.350 -0.000 0.000 0.194 12 E C 2.203 178.722 176.600 -0.135 0.000 0.997 12 E CA 0.838 57.184 56.400 -0.090 0.000 0.801 12 E CB -0.668 28.963 29.700 -0.114 0.000 0.746 12 E HN 0.426 nan 8.360 nan 0.000 0.450 13 L N 1.273 122.357 121.223 -0.231 0.000 2.012 13 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 13 L C 2.218 179.132 176.870 0.074 0.000 1.073 13 L CA 1.961 56.696 54.840 -0.174 0.000 0.748 13 L CB -0.935 41.000 42.059 -0.208 0.000 0.891 13 L HN 0.058 nan 8.230 nan 0.000 0.431 14 T N -0.498 114.110 114.554 0.090 0.000 2.665 14 T HA -0.252 4.098 4.350 -0.000 0.000 0.268 14 T C 1.985 176.770 174.700 0.141 0.000 1.035 14 T CA 1.881 64.071 62.100 0.150 0.000 1.151 14 T CB -0.276 68.625 68.868 0.056 0.000 0.862 14 T HN 0.349 nan 8.240 nan 0.000 0.438 15 R N 0.499 121.028 120.500 0.049 0.000 2.080 15 R HA -0.009 4.331 4.340 -0.000 0.000 0.236 15 R C 2.526 178.827 176.300 0.001 0.000 1.137 15 R CA 1.245 57.358 56.100 0.021 0.000 0.943 15 R CB -0.707 29.587 30.300 -0.009 0.000 0.846 15 R HN 0.337 nan 8.270 nan 0.000 0.431 16 L N -0.242 120.939 121.223 -0.071 0.000 2.103 16 L HA -0.270 4.070 4.340 -0.000 0.000 0.215 16 L C 2.206 178.946 176.870 -0.217 0.000 1.080 16 L CA 1.567 56.299 54.840 -0.180 0.000 0.764 16 L CB -0.479 41.392 42.059 -0.313 0.000 0.890 16 L HN 0.184 nan 8.230 nan 0.000 0.435 17 F N -0.218 119.712 119.950 -0.033 0.000 2.187 17 F HA -0.151 4.376 4.527 0.000 0.000 0.295 17 F C 2.754 178.539 175.800 -0.025 0.000 1.091 17 F CA 1.021 59.003 58.000 -0.030 0.000 1.308 17 F CB -0.428 38.547 39.000 -0.041 0.000 1.030 17 F HN 0.055 nan 8.300 nan 0.000 0.487 18 Q N 0.057 119.950 119.800 0.154 0.000 2.224 18 Q HA -0.172 4.168 4.340 -0.000 0.000 0.203 18 Q C 1.583 177.607 176.000 0.038 0.000 0.970 18 Q CA 0.988 56.838 55.803 0.079 0.000 0.865 18 Q CB -0.169 28.603 28.738 0.056 0.000 0.922 18 Q HN 0.305 nan 8.270 nan 0.000 0.445 19 K N -0.426 119.984 120.400 0.017 0.000 2.520 19 K HA 0.105 4.425 4.320 -0.000 0.000 0.205 19 K C -0.032 176.562 176.600 -0.010 0.000 1.035 19 K CA -0.100 56.185 56.287 -0.003 0.000 1.188 19 K CB 0.282 32.771 32.500 -0.018 0.000 0.894 19 K HN 0.106 nan 8.250 nan 0.000 0.497 20 C N -1.089 118.212 119.300 0.003 0.000 4.150 20 C HA 0.214 4.674 4.460 -0.000 0.000 0.330 20 C C 1.636 176.640 174.990 0.024 0.000 1.905 20 C CA -0.578 58.440 59.018 -0.000 0.000 1.724 20 C CB -0.246 27.474 27.740 -0.033 0.000 3.096 20 C HN 0.556 nan 8.230 nan 0.000 0.601 21 R N 0.802 121.324 120.500 0.037 0.000 2.193 21 R HA -0.101 4.239 4.340 -0.000 0.000 0.229 21 R C 1.572 177.886 176.300 0.023 0.000 1.110 21 R CA 1.884 58.008 56.100 0.040 0.000 0.988 21 R CB 0.069 30.392 30.300 0.039 0.000 0.871 21 R HN 0.495 nan 8.270 nan 0.000 0.458 22 T N -1.379 113.184 114.554 0.016 0.000 3.044 22 T HA 0.101 4.451 4.350 -0.000 0.000 0.255 22 T C 0.422 175.128 174.700 0.009 0.000 1.073 22 T CA 0.595 62.702 62.100 0.010 0.000 1.125 22 T CB 0.407 69.280 68.868 0.008 0.000 0.908 22 T HN 0.118 nan 8.240 nan 0.000 0.480 23 S N -1.666 114.040 115.700 0.009 0.000 2.655 23 S HA 0.528 4.998 4.470 -0.000 0.000 0.266 23 S C -0.816 173.789 174.600 0.007 0.000 1.149 23 S CA 0.174 58.378 58.200 0.008 0.000 0.818 23 S CB 0.995 64.199 63.200 0.007 0.000 1.130 23 S HN 0.959 nan 8.310 nan 0.000 0.476 24 G N 1.027 109.833 108.800 0.010 0.000 2.814 24 G HA2 0.017 3.977 3.960 -0.000 0.000 0.677 24 G HA3 0.017 3.977 3.960 -0.000 0.000 0.677 24 G C -0.626 174.280 174.900 0.010 0.000 1.429 24 G CA -0.168 44.942 45.100 0.016 0.000 0.868 24 G HN 1.443 nan 8.290 nan 0.000 0.553 25 S N -1.147 114.571 115.700 0.030 0.000 2.482 25 S HA 0.660 5.130 4.470 -0.000 0.000 0.303 25 S C 0.001 174.599 174.600 -0.003 0.000 1.091 25 S CA -0.672 57.518 58.200 -0.017 0.000 1.057 25 S CB 2.192 65.359 63.200 -0.056 0.000 1.031 25 S HN 1.204 nan 8.310 nan 0.000 0.485 26 V N 3.869 123.715 119.914 -0.115 0.000 2.318 26 V HA 0.315 4.435 4.120 -0.000 0.000 0.271 26 V C -1.069 174.956 176.094 -0.114 0.000 1.030 26 V CA -0.457 61.740 62.300 -0.172 0.000 0.844 26 V CB -0.540 30.992 31.823 -0.485 0.000 1.015 26 V HN 0.763 nan 8.190 nan 0.000 0.460 27 Y N 4.928 125.173 120.300 -0.090 0.000 2.354 27 Y HA 0.702 5.252 4.550 -0.000 0.000 0.322 27 Y C 0.350 176.257 175.900 0.011 0.000 1.253 27 Y CA -0.915 57.172 58.100 -0.022 0.000 1.272 27 Y CB 1.296 39.751 38.460 -0.009 0.000 1.255 27 Y HN 0.410 nan 8.280 nan 0.000 0.500 28 I N 1.565 122.273 120.570 0.230 0.000 2.667 28 I HA 0.246 4.416 4.170 -0.000 0.000 0.288 28 I C -1.141 175.097 176.117 0.200 0.000 1.267 28 I CA -0.653 60.782 61.300 0.226 0.000 1.055 28 I CB 2.301 40.457 38.000 0.261 0.000 1.294 28 I HN 0.620 nan 8.210 nan 0.000 0.429 29 T N 3.755 118.412 114.554 0.172 0.000 2.841 29 T HA 0.745 5.095 4.350 -0.000 0.000 0.283 29 T C -1.002 173.755 174.700 0.095 0.000 1.000 29 T CA -0.685 61.490 62.100 0.125 0.000 0.977 29 T CB 2.133 71.058 68.868 0.096 0.000 0.979 29 T HN 0.295 nan 8.240 nan 0.000 0.446 30 L N 1.736 123.008 121.223 0.082 0.000 2.334 30 L HA 0.876 5.216 4.340 -0.000 0.000 0.272 30 L C -0.389 176.499 176.870 0.030 0.000 1.020 30 L CA -0.471 54.400 54.840 0.050 0.000 0.812 30 L CB 1.351 43.453 42.059 0.072 0.000 1.264 30 L HN 1.001 nan 8.230 nan 0.000 0.439 31 K N 2.412 122.818 120.400 0.009 0.000 2.589 31 K HA 0.251 4.571 4.320 -0.000 0.000 0.265 31 K C -1.375 175.247 176.600 0.037 0.000 0.935 31 K CA -0.847 55.453 56.287 0.022 0.000 0.850 31 K CB 1.473 33.983 32.500 0.016 0.000 1.372 31 K HN 0.441 nan 8.250 nan 0.000 0.420 32 K N 3.226 123.655 120.400 0.048 0.000 2.379 32 K HA 0.072 4.392 4.320 -0.000 0.000 0.284 32 K C -1.335 175.337 176.600 0.120 0.000 1.044 32 K CA 0.245 56.566 56.287 0.057 0.000 0.974 32 K CB 0.235 32.755 32.500 0.033 0.000 0.962 32 K HN 0.513 nan 8.250 nan 0.000 0.474 33 Y N 3.946 124.220 120.300 -0.042 0.000 2.499 33 Y HA 0.238 4.788 4.550 0.000 0.000 0.347 33 Y C 0.212 176.088 175.900 -0.040 0.000 0.987 33 Y CA -0.745 57.330 58.100 -0.043 0.000 1.044 33 Y CB 1.343 39.770 38.460 -0.056 0.000 1.245 33 Y HN 0.754 nan 8.280 nan 0.000 0.461 34 D N 1.848 121.800 120.400 -0.746 0.000 2.880 34 D HA 0.209 4.849 4.640 -0.000 0.000 0.168 34 D C 0.781 176.597 176.300 -0.808 0.000 1.452 34 D CA 0.275 53.870 54.000 -0.676 0.000 1.553 34 D CB -0.315 40.319 40.800 -0.277 0.000 1.386 34 D HN 0.824 nan 8.370 nan 0.000 0.208 55 K N 0.294 120.669 120.400 -0.043 0.000 2.509 55 K HA 0.743 5.063 4.320 -0.000 0.000 0.266 55 K C -0.889 175.732 176.600 0.035 0.000 0.987 55 K CA -0.770 55.511 56.287 -0.011 0.000 0.868 55 K CB 1.869 34.380 32.500 0.018 0.000 1.421 55 K HN 0.672 nan 8.250 nan 0.000 0.444 56 C N -0.414 118.897 119.300 0.018 0.000 2.563 56 C HA 0.686 5.146 4.460 -0.000 0.000 0.314 56 C C -0.837 174.125 174.990 -0.048 0.000 1.199 56 C CA -1.138 57.887 59.018 0.013 0.000 1.564 56 C CB 0.307 28.022 27.740 -0.041 0.000 2.173 56 C HN 0.749 nan 8.230 nan 0.000 0.485 57 L N 3.027 124.211 121.223 -0.065 0.000 2.264 57 L HA 0.703 5.043 4.340 -0.000 0.000 0.289 57 L C -0.554 176.208 176.870 -0.181 0.000 1.044 57 L CA -0.525 54.189 54.840 -0.210 0.000 0.807 57 L CB 0.953 42.828 42.059 -0.306 0.000 1.192 57 L HN 0.832 nan 8.230 nan 0.000 0.425 58 L N 6.310 127.375 121.223 -0.262 0.000 2.298 58 L HA 0.584 4.924 4.340 -0.000 0.000 0.284 58 L C -0.552 176.252 176.870 -0.109 0.000 1.013 58 L CA -0.061 54.647 54.840 -0.220 0.000 0.824 58 L CB 0.874 42.669 42.059 -0.441 0.000 1.221 58 L HN 0.608 nan 8.230 nan 0.000 0.418 59 R N 3.962 124.505 120.500 0.072 0.000 2.670 59 R HA 0.923 5.263 4.340 -0.000 0.000 0.289 59 R C -1.170 175.285 176.300 0.259 0.000 0.965 59 R CA -0.934 55.265 56.100 0.165 0.000 0.899 59 R CB 2.023 32.361 30.300 0.063 0.000 1.173 59 R HN 0.687 nan 8.270 nan 0.000 0.456 60 A N 1.421 124.395 122.820 0.256 0.000 2.449 60 A HA 0.770 5.090 4.320 -0.000 0.000 0.302 60 A C -0.956 176.658 177.584 0.051 0.000 1.048 60 A CA -0.605 51.521 52.037 0.149 0.000 0.708 60 A CB 2.134 21.180 19.000 0.076 0.000 1.274 60 A HN 0.581 nan 8.150 nan 0.000 0.410 61 T N 1.196 115.769 114.554 0.032 0.000 2.982 61 T HA 0.412 4.762 4.350 -0.000 0.000 0.321 61 T C -0.544 174.162 174.700 0.010 0.000 1.229 61 T CA -0.222 61.873 62.100 -0.008 0.000 1.044 61 T CB 1.652 70.493 68.868 -0.046 0.000 1.184 61 T HN 0.749 nan 8.240 nan 0.000 0.477 62 D N 0.116 120.500 120.400 -0.027 0.000 2.369 62 D HA 0.270 4.910 4.640 -0.000 0.000 0.211 62 D C 1.476 177.780 176.300 0.006 0.000 1.077 62 D CA 0.560 54.553 54.000 -0.012 0.000 0.842 62 D CB 0.188 40.954 40.800 -0.056 0.000 0.947 62 D HN 0.977 nan 8.370 nan 0.000 0.509 63 G N 0.693 109.475 108.800 -0.030 0.000 2.259 63 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 63 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 63 G C 1.207 176.081 174.900 -0.044 0.000 1.001 63 G CA 0.277 45.347 45.100 -0.050 0.000 0.627 63 G HN 0.304 nan 8.290 nan 0.000 0.501 64 K N 0.071 120.451 120.400 -0.034 0.000 2.313 64 K HA 0.236 4.556 4.320 -0.000 0.000 0.215 64 K C 1.006 177.587 176.600 -0.031 0.000 1.109 64 K CA 0.441 56.710 56.287 -0.030 0.000 0.895 64 K CB 0.199 32.685 32.500 -0.023 0.000 1.234 64 K HN 0.344 nan 8.250 nan 0.000 0.463 65 K N 2.045 122.426 120.400 -0.032 0.000 2.156 65 K HA 0.187 4.507 4.320 -0.000 0.000 0.271 65 K C -0.746 175.835 176.600 -0.032 0.000 0.995 65 K CA -0.253 56.015 56.287 -0.030 0.000 0.890 65 K CB 1.011 33.492 32.500 -0.031 0.000 1.073 65 K HN -0.140 nan 8.250 nan 0.000 0.454 66 K N 4.558 124.945 120.400 -0.021 0.000 2.208 66 K HA 0.553 4.873 4.320 -0.000 0.000 0.247 66 K C -0.543 176.064 176.600 0.013 0.000 0.953 66 K CA -0.950 55.332 56.287 -0.009 0.000 0.837 66 K CB 1.555 34.048 32.500 -0.012 0.000 1.131 66 K HN 0.699 nan 8.250 nan 0.000 0.431 67 I N -2.020 118.580 120.570 0.050 0.000 2.842 67 I HA 0.507 4.677 4.170 -0.000 0.000 0.297 67 I C -0.967 175.303 176.117 0.255 0.000 1.380 67 I CA -0.604 60.765 61.300 0.115 0.000 1.018 67 I CB 2.364 40.397 38.000 0.054 0.000 1.311 67 I HN 0.706 nan 8.210 nan 0.000 0.439 68 S N 2.439 118.308 115.700 0.282 0.000 2.625 68 S HA 0.876 5.346 4.470 -0.000 0.000 0.271 68 S C -0.771 173.828 174.600 -0.001 0.000 1.161 68 S CA -0.567 57.742 58.200 0.182 0.000 0.820 68 S CB 2.151 65.352 63.200 0.002 0.000 1.137 68 S HN 1.063 nan 8.310 nan 0.000 0.470 69 T N -0.473 113.859 114.554 -0.370 0.000 2.792 69 T HA 0.619 4.969 4.350 -0.000 0.000 0.303 69 T C -2.095 172.343 174.700 -0.437 0.000 1.310 69 T CA -0.444 61.388 62.100 -0.448 0.000 1.007 69 T CB 1.657 70.038 68.868 -0.813 0.000 1.335 69 T HN 0.860 nan 8.240 nan 0.000 0.504 70 V N 3.101 122.807 119.914 -0.345 0.000 2.376 70 V HA 0.514 4.634 4.120 -0.000 0.000 0.287 70 V C -0.329 175.587 176.094 -0.296 0.000 1.015 70 V CA -0.586 61.559 62.300 -0.258 0.000 0.834 70 V CB 1.496 33.260 31.823 -0.098 0.000 1.001 70 V HN 0.758 nan 8.190 nan 0.000 0.428 71 V N 5.175 124.878 119.914 -0.352 0.000 2.407 71 V HA 0.567 4.687 4.120 -0.000 0.000 0.278 71 V C 0.469 176.448 176.094 -0.192 0.000 1.037 71 V CA -0.233 61.839 62.300 -0.379 0.000 0.900 71 V CB 1.697 33.198 31.823 -0.538 0.000 0.983 71 V HN 0.954 nan 8.190 nan 0.000 0.459 72 S N 2.352 117.964 115.700 -0.147 0.000 2.664 72 S HA 0.353 4.823 4.470 -0.000 0.000 0.304 72 S C 1.217 175.782 174.600 -0.058 0.000 1.099 72 S CA 0.018 58.169 58.200 -0.081 0.000 1.003 72 S CB 1.670 64.833 63.200 -0.063 0.000 1.092 72 S HN 0.915 nan 8.310 nan 0.000 0.525 73 S N 0.858 116.536 115.700 -0.036 0.000 2.440 73 S HA -0.132 4.338 4.470 -0.000 0.000 0.238 73 S C 1.419 176.014 174.600 -0.009 0.000 1.010 73 S CA 0.607 58.796 58.200 -0.018 0.000 0.972 73 S CB -0.523 62.669 63.200 -0.014 0.000 0.774 73 S HN 0.650 nan 8.310 nan 0.000 0.501 74 K N 1.713 122.104 120.400 -0.015 0.000 2.211 74 K HA -0.054 4.266 4.320 -0.000 0.000 0.203 74 K C 1.719 178.323 176.600 0.006 0.000 1.050 74 K CA 1.540 57.823 56.287 -0.006 0.000 0.945 74 K CB -0.225 32.268 32.500 -0.011 0.000 0.732 74 K HN 0.922 nan 8.250 nan 0.000 0.451 75 E N -0.148 120.053 120.200 0.002 0.000 2.572 75 E HA 0.005 4.355 4.350 -0.000 0.000 0.220 75 E C 1.603 178.249 176.600 0.077 0.000 0.945 75 E CA 0.183 56.603 56.400 0.034 0.000 1.070 75 E CB -0.289 29.423 29.700 0.020 0.000 1.090 75 E HN -0.050 nan 8.360 nan 0.000 0.506 76 V N 0.489 120.433 119.914 0.050 0.000 2.363 76 V HA -0.381 3.739 4.120 -0.000 0.000 0.254 76 V C 1.802 177.976 176.094 0.134 0.000 1.074 76 V CA 2.149 64.506 62.300 0.095 0.000 1.069 76 V CB -0.952 30.901 31.823 0.051 0.000 0.659 76 V HN 0.210 nan 8.190 nan 0.000 0.455 77 N N 0.996 119.750 118.700 0.091 0.000 2.080 77 N HA -0.113 4.627 4.740 -0.000 0.000 0.189 77 N C 1.867 177.431 175.510 0.090 0.000 1.036 77 N CA 2.024 55.122 53.050 0.079 0.000 0.846 77 N CB -0.376 38.142 38.487 0.053 0.000 1.015 77 N HN 0.605 nan 8.380 nan 0.000 0.423 78 K N 0.082 120.541 120.400 0.097 0.000 2.057 78 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 78 K C 1.992 178.671 176.600 0.131 0.000 1.049 78 K CA 0.870 57.215 56.287 0.097 0.000 0.931 78 K CB -0.299 32.256 32.500 0.093 0.000 0.714 78 K HN 0.103 nan 8.250 nan 0.000 0.440 79 F N 2.565 122.535 119.950 0.033 0.000 2.084 79 F HA -0.159 4.368 4.527 -0.000 0.000 0.296 79 F C 2.296 178.152 175.800 0.094 0.000 1.111 79 F CA 1.425 59.453 58.000 0.046 0.000 1.224 79 F CB -0.140 38.854 39.000 -0.011 0.000 0.991 79 F HN -0.020 nan 8.300 nan 0.000 0.471 80 Q N -0.082 119.798 119.800 0.133 0.000 2.234 80 Q HA -0.263 4.077 4.340 -0.000 0.000 0.206 80 Q C 2.265 178.275 176.000 0.017 0.000 0.980 80 Q CA 1.816 57.672 55.803 0.088 0.000 0.869 80 Q CB -0.365 28.466 28.738 0.154 0.000 0.912 80 Q HN 0.572 nan 8.270 nan 0.000 0.436 81 M N 0.159 119.762 119.600 0.005 0.000 2.059 81 M HA -0.198 4.282 4.480 -0.000 0.000 0.259 81 M C 2.106 178.376 176.300 -0.049 0.000 1.072 81 M CA 1.976 57.270 55.300 -0.010 0.000 1.117 81 M CB -0.120 32.483 32.600 0.004 0.000 1.320 81 M HN 0.203 nan 8.290 nan 0.000 0.408 82 A N -1.139 121.631 122.820 -0.084 0.000 1.897 82 A HA -0.201 4.119 4.320 -0.000 0.000 0.215 82 A C 1.955 179.459 177.584 -0.133 0.000 1.181 82 A CA 1.328 53.305 52.037 -0.100 0.000 0.620 82 A CB -1.277 17.672 19.000 -0.086 0.000 0.821 82 A HN 0.730 nan 8.150 nan 0.000 0.443 83 Y N 0.669 120.724 120.300 -0.408 0.000 2.207 83 Y HA -0.168 4.382 4.550 -0.000 0.000 0.287 83 Y C 2.828 178.626 175.900 -0.171 0.000 1.156 83 Y CA 1.472 59.347 58.100 -0.375 0.000 1.182 83 Y CB -0.406 37.674 38.460 -0.634 0.000 0.979 83 Y HN 0.307 nan 8.280 nan 0.000 0.521 84 S N -0.327 115.301 115.700 -0.121 0.000 2.371 84 S HA -0.166 4.304 4.470 -0.000 0.000 0.224 84 S C 1.780 176.278 174.600 -0.170 0.000 1.029 84 S CA 1.481 59.596 58.200 -0.142 0.000 0.978 84 S CB -0.425 62.750 63.200 -0.041 0.000 0.833 84 S HN 0.695 nan 8.310 nan 0.000 0.466 85 N N 0.903 119.521 118.700 -0.136 0.000 2.120 85 N HA -0.061 4.679 4.740 -0.000 0.000 0.188 85 N C 1.885 177.288 175.510 -0.178 0.000 1.024 85 N CA 1.185 54.158 53.050 -0.129 0.000 0.852 85 N CB -0.236 38.196 38.487 -0.093 0.000 1.003 85 N HN 0.307 nan 8.380 nan 0.000 0.424 86 L N 1.466 122.566 121.223 -0.205 0.000 1.989 86 L HA -0.192 4.148 4.340 -0.000 0.000 0.211 86 L C 2.050 178.691 176.870 -0.381 0.000 1.071 86 L CA 1.324 56.016 54.840 -0.248 0.000 0.749 86 L CB -0.239 41.705 42.059 -0.192 0.000 0.890 86 L HN 0.206 nan 8.230 nan 0.000 0.431 87 L N -0.714 120.247 121.223 -0.437 0.000 2.083 87 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 87 L C 2.787 179.444 176.870 -0.355 0.000 1.083 87 L CA 1.312 55.877 54.840 -0.458 0.000 0.752 87 L CB -0.519 41.281 42.059 -0.431 0.000 0.899 87 L HN 0.263 nan 8.230 nan 0.000 0.433 88 R N -0.253 120.091 120.500 -0.261 0.000 2.090 88 R HA -0.058 4.282 4.340 -0.000 0.000 0.228 88 R C 2.421 178.610 176.300 -0.186 0.000 1.110 88 R CA 1.174 57.161 56.100 -0.188 0.000 0.973 88 R CB -0.325 29.893 30.300 -0.136 0.000 0.869 88 R HN 0.336 nan 8.270 nan 0.000 0.440 89 A N 1.158 123.854 122.820 -0.206 0.000 1.898 89 A HA -0.064 4.256 4.320 -0.000 0.000 0.214 89 A C 1.700 179.155 177.584 -0.215 0.000 1.183 89 A CA 0.995 52.927 52.037 -0.176 0.000 0.622 89 A CB -0.280 18.630 19.000 -0.150 0.000 0.824 89 A HN 0.228 nan 8.150 nan 0.000 0.444 90 N N -0.667 117.825 118.700 -0.347 0.000 2.459 90 N HA 0.030 4.770 4.740 -0.000 0.000 0.181 90 N C 1.035 176.321 175.510 -0.374 0.000 1.046 90 N CA 0.774 53.565 53.050 -0.431 0.000 0.904 90 N CB -0.059 37.922 38.487 -0.844 0.000 0.964 90 N HN 0.474 nan 8.380 nan 0.000 0.444 91 M N 1.315 120.717 119.600 -0.330 0.000 2.493 91 M HA 0.011 4.491 4.480 -0.000 0.000 0.244 91 M C -0.806 175.431 176.300 -0.104 0.000 1.182 91 M CA -0.074 55.117 55.300 -0.183 0.000 0.981 91 M CB 0.017 32.517 32.600 -0.166 0.000 1.551 91 M HN -0.033 nan 8.290 nan 0.000 0.476 92 D N 0.043 120.382 120.400 -0.101 0.000 2.402 92 D HA 0.337 4.977 4.640 -0.000 0.000 0.235 92 D C 0.849 177.123 176.300 -0.043 0.000 1.226 92 D CA -0.185 53.775 54.000 -0.066 0.000 0.918 92 D CB 0.441 41.201 40.800 -0.065 0.000 1.043 92 D HN 0.287 nan 8.370 nan 0.000 0.506 93 G N 1.452 110.233 108.800 -0.031 0.000 3.988 93 G HA2 0.093 4.053 3.960 -0.000 0.000 0.195 93 G HA3 0.093 4.053 3.960 -0.000 0.000 0.195 93 G C -0.183 174.709 174.900 -0.013 0.000 1.060 93 G CA -0.367 44.723 45.100 -0.017 0.000 0.847 93 G HN 0.361 nan 8.290 nan 0.000 0.515 94 L N 1.170 122.382 121.223 -0.018 0.000 2.469 94 L HA 0.529 4.869 4.340 -0.000 0.000 0.253 94 L C 1.114 177.976 176.870 -0.014 0.000 1.143 94 L CA -0.570 54.262 54.840 -0.014 0.000 0.804 94 L CB 0.457 42.507 42.059 -0.017 0.000 1.214 94 L HN -0.104 nan 8.230 nan 0.000 0.476 95 K N 0.000 120.393 120.400 -0.012 0.000 2.780 95 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 95 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 95 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 95 K HN 0.000 nan 8.250 nan 0.000 0.543