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 2ou1_1_C DATA FIRST_RESID 4 DATA SEQUENCE EPCVESLVSQ YFQTVTDYGK DLMEKVKSPE LQAEAKSYFE KSKEQLTPLI DATA SEQUENCE KKAGTELVNF LSYFVELGTQ PAT 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 4 E HA 0.000 nan 4.350 nan 0.000 0.000 4 E C 0.000 176.600 176.600 0.000 0.000 0.000 4 E CA 0.000 56.401 56.400 0.002 0.000 0.000 4 E CB 0.000 29.700 29.700 0.001 0.000 0.000 5 P HA 0.257 nan 4.420 nan 0.000 0.292 5 P C -0.189 177.109 177.300 -0.003 0.000 1.287 5 P CA -0.421 62.678 63.100 -0.001 0.000 0.800 5 P CB 1.263 32.964 31.700 0.001 0.000 0.945 6 C N 3.538 122.834 119.300 -0.007 0.000 2.896 6 C HA 0.036 4.495 4.460 -0.000 0.000 0.499 6 C C 1.890 176.869 174.990 -0.017 0.000 1.022 6 C CA -0.333 58.679 59.018 -0.011 0.000 1.127 6 C CB -2.143 25.589 27.740 -0.013 0.000 1.452 6 C HN 0.577 nan 8.230 nan 0.000 0.580 7 V N 3.342 123.249 119.914 -0.012 0.000 3.305 7 V HA -0.086 4.034 4.120 -0.000 0.000 0.269 7 V C 2.019 178.095 176.094 -0.030 0.000 1.157 7 V CA 1.944 64.233 62.300 -0.018 0.000 1.157 7 V CB -0.338 31.486 31.823 0.002 0.000 0.772 7 V HN 0.848 nan 8.190 nan 0.000 0.498 8 E N 0.588 120.778 120.200 -0.017 0.000 2.265 8 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 8 E C 2.261 178.837 176.600 -0.040 0.000 0.996 8 E CA 1.409 57.802 56.400 -0.012 0.000 0.832 8 E CB -0.196 29.501 29.700 -0.004 0.000 0.756 8 E HN 0.856 nan 8.360 nan 0.000 0.491 9 S N 0.717 116.382 115.700 -0.059 0.000 2.383 9 S HA -0.091 4.379 4.470 -0.000 0.000 0.227 9 S C 2.011 176.516 174.600 -0.160 0.000 1.026 9 S CA 0.593 58.744 58.200 -0.082 0.000 0.981 9 S CB -0.313 62.847 63.200 -0.066 0.000 0.818 9 S HN 0.178 nan 8.310 nan 0.000 0.472 10 L N 1.120 122.215 121.223 -0.214 0.000 2.072 10 L HA 0.027 4.367 4.340 -0.000 0.000 0.205 10 L C 2.614 179.040 176.870 -0.741 0.000 1.079 10 L CA 0.733 55.295 54.840 -0.462 0.000 0.752 10 L CB -0.632 41.226 42.059 -0.335 0.000 0.906 10 L HN 0.233 nan 8.230 nan 0.000 0.436 11 V N -0.266 119.466 119.914 -0.303 0.000 2.515 11 V HA -0.214 3.906 4.120 -0.000 0.000 0.250 11 V C 2.677 178.814 176.094 0.071 0.000 1.058 11 V CA 1.803 64.072 62.300 -0.053 0.000 1.064 11 V CB -0.604 31.301 31.823 0.137 0.000 0.675 11 V HN 0.594 nan 8.190 nan 0.000 0.461 12 S N 0.019 115.717 115.700 -0.005 0.000 2.371 12 S HA -0.238 4.231 4.470 -0.000 0.000 0.224 12 S C 1.932 176.542 174.600 0.016 0.000 1.029 12 S CA 1.176 59.407 58.200 0.052 0.000 0.978 12 S CB -0.465 62.735 63.200 -0.000 0.000 0.833 12 S HN 0.638 nan 8.310 nan 0.000 0.466 13 Q N 0.114 119.840 119.800 -0.124 0.000 2.170 13 Q HA -0.083 4.257 4.340 -0.000 0.000 0.203 13 Q C 1.881 177.879 176.000 -0.002 0.000 0.976 13 Q CA 1.808 57.543 55.803 -0.113 0.000 0.858 13 Q CB -0.388 28.226 28.738 -0.207 0.000 0.907 13 Q HN 0.793 nan 8.270 nan 0.000 0.433 14 Y N -1.269 119.026 120.300 -0.010 0.000 2.184 14 Y HA -0.164 4.385 4.550 -0.000 0.000 0.290 14 Y C 1.813 177.678 175.900 -0.058 0.000 1.129 14 Y CA 0.259 58.311 58.100 -0.080 0.000 1.144 14 Y CB -0.090 38.271 38.460 -0.166 0.000 0.995 14 Y HN 0.075 nan 8.280 nan 0.000 0.513 15 F N 0.293 120.322 119.950 0.133 0.000 2.604 15 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 15 F C 2.135 177.944 175.800 0.016 0.000 1.131 15 F CA 0.857 58.899 58.000 0.069 0.000 1.457 15 F CB -0.065 38.969 39.000 0.057 0.000 1.095 15 F HN 0.128 nan 8.300 nan 0.000 0.574 16 Q N -0.835 119.042 119.800 0.129 0.000 2.269 16 Q HA -0.073 4.267 4.340 -0.000 0.000 0.201 16 Q C 1.980 177.956 176.000 -0.041 0.000 0.946 16 Q CA 1.430 57.255 55.803 0.038 0.000 0.877 16 Q CB -0.053 28.692 28.738 0.012 0.000 0.963 16 Q HN 0.268 nan 8.270 nan 0.000 0.472 17 T N 0.294 114.803 114.554 -0.075 0.000 2.904 17 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 17 T C 1.950 176.358 174.700 -0.486 0.000 1.059 17 T CA 0.810 62.736 62.100 -0.290 0.000 1.137 17 T CB 0.019 68.746 68.868 -0.235 0.000 0.879 17 T HN 0.034 nan 8.240 nan 0.000 0.467 18 V N 1.822 121.647 119.914 -0.148 0.000 2.515 18 V HA -0.155 3.965 4.120 -0.000 0.000 0.250 18 V C 2.725 178.843 176.094 0.040 0.000 1.058 18 V CA 1.739 64.062 62.300 0.038 0.000 1.064 18 V CB -1.133 30.790 31.823 0.166 0.000 0.675 18 V HN 0.515 nan 8.190 nan 0.000 0.461 19 T N -0.264 114.293 114.554 0.005 0.000 2.708 19 T HA -0.183 4.166 4.350 -0.000 0.000 0.266 19 T C 1.664 176.359 174.700 -0.009 0.000 1.037 19 T CA 1.656 63.767 62.100 0.017 0.000 1.146 19 T CB -0.355 68.519 68.868 0.011 0.000 0.865 19 T HN 0.500 nan 8.240 nan 0.000 0.435 20 D N 0.392 120.735 120.400 -0.095 0.000 2.117 20 D HA -0.076 4.563 4.640 -0.000 0.000 0.197 20 D C 1.906 178.211 176.300 0.008 0.000 0.987 20 D CA 1.187 55.132 54.000 -0.092 0.000 0.829 20 D CB -0.363 40.322 40.800 -0.190 0.000 0.961 20 D HN 0.551 nan 8.370 nan 0.000 0.460 21 Y N 1.017 121.334 120.300 0.028 0.000 2.224 21 Y HA -0.107 4.443 4.550 -0.000 0.000 0.289 21 Y C 2.762 178.675 175.900 0.022 0.000 1.146 21 Y CA 0.592 58.705 58.100 0.021 0.000 1.182 21 Y CB -0.232 38.239 38.460 0.018 0.000 0.983 21 Y HN 0.010 nan 8.280 nan 0.000 0.524 22 G N 0.094 109.001 108.800 0.178 0.000 2.422 22 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 22 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 22 G C 1.525 176.472 174.900 0.079 0.000 1.140 22 G CA 0.517 45.684 45.100 0.111 0.000 0.775 22 G HN 0.299 nan 8.290 nan 0.000 0.545 23 K N 0.363 120.804 120.400 0.069 0.000 2.103 23 K HA -0.027 4.293 4.320 -0.000 0.000 0.204 23 K C 1.965 178.598 176.600 0.055 0.000 1.052 23 K CA 1.111 57.427 56.287 0.049 0.000 0.945 23 K CB -0.012 32.508 32.500 0.032 0.000 0.722 23 K HN 0.142 nan 8.250 nan 0.000 0.443 24 D N 1.183 121.630 120.400 0.079 0.000 2.144 24 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 24 D C 1.948 178.282 176.300 0.058 0.000 0.978 24 D CA 0.982 55.027 54.000 0.075 0.000 0.833 24 D CB -0.066 40.802 40.800 0.113 0.000 0.961 24 D HN 0.146 nan 8.370 nan 0.000 0.470 25 L N 0.147 121.407 121.223 0.063 0.000 2.093 25 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 25 L C 2.641 179.532 176.870 0.035 0.000 1.085 25 L CA 0.705 55.571 54.840 0.044 0.000 0.755 25 L CB -0.302 41.785 42.059 0.046 0.000 0.904 25 L HN 0.010 nan 8.230 nan 0.000 0.435 26 M N -0.622 119.000 119.600 0.038 0.000 2.099 26 M HA -0.199 4.281 4.480 -0.000 0.000 0.262 26 M C 2.125 178.440 176.300 0.026 0.000 1.067 26 M CA 1.744 57.062 55.300 0.030 0.000 1.124 26 M CB -0.426 32.192 32.600 0.030 0.000 1.353 26 M HN 0.221 nan 8.290 nan 0.000 0.410 27 E N 0.401 120.617 120.200 0.028 0.000 2.153 27 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 27 E C 1.792 178.404 176.600 0.020 0.000 0.988 27 E CA 1.004 57.418 56.400 0.023 0.000 0.811 27 E CB -0.088 29.627 29.700 0.025 0.000 0.746 27 E HN 0.475 nan 8.360 nan 0.000 0.466 28 K N 0.251 120.663 120.400 0.021 0.000 2.439 28 K HA -0.038 4.281 4.320 -0.000 0.000 0.197 28 K C 1.587 178.194 176.600 0.012 0.000 1.041 28 K CA 0.544 56.840 56.287 0.015 0.000 0.970 28 K CB 0.440 32.950 32.500 0.016 0.000 0.773 28 K HN 0.005 nan 8.250 nan 0.000 0.479 29 V N 0.333 120.256 119.914 0.015 0.000 3.523 29 V HA -0.006 4.114 4.120 -0.000 0.000 0.255 29 V C 1.484 177.586 176.094 0.013 0.000 1.226 29 V CA 0.576 62.885 62.300 0.013 0.000 1.092 29 V CB 0.176 32.009 31.823 0.016 0.000 0.817 29 V HN 0.124 nan 8.190 nan 0.000 0.458 30 K N 1.261 121.670 120.400 0.015 0.000 2.288 30 K HA -0.087 4.233 4.320 -0.000 0.000 0.201 30 K C 2.308 178.915 176.600 0.013 0.000 1.048 30 K CA 1.516 57.813 56.287 0.016 0.000 0.956 30 K CB -0.077 32.433 32.500 0.017 0.000 0.746 30 K HN 0.632 nan 8.250 nan 0.000 0.461 31 S N 1.253 116.958 115.700 0.009 0.000 2.348 31 S HA -0.012 4.458 4.470 -0.000 0.000 0.219 31 S C -0.816 173.781 174.600 -0.005 0.000 1.033 31 S CA 0.364 58.566 58.200 0.003 0.000 0.974 31 S CB -1.299 61.903 63.200 0.003 0.000 0.868 31 S HN 0.100 nan 8.310 nan 0.000 0.459 32 P HA -0.010 nan 4.420 nan 0.000 0.223 32 P C 0.934 178.222 177.300 -0.020 0.000 1.151 32 P CA 0.983 64.073 63.100 -0.018 0.000 0.787 32 P CB -0.118 31.576 31.700 -0.009 0.000 0.788 33 E N -0.281 119.918 120.200 -0.003 0.000 2.268 33 E HA -0.012 4.338 4.350 -0.000 0.000 0.195 33 E C 0.851 177.452 176.600 0.002 0.000 0.995 33 E CA 0.674 57.078 56.400 0.006 0.000 0.836 33 E CB -0.089 29.622 29.700 0.018 0.000 0.763 33 E HN 0.323 nan 8.360 nan 0.000 0.491 34 L N 0.509 121.731 121.223 -0.001 0.000 2.669 34 L HA 0.255 4.595 4.340 -0.000 0.000 0.273 34 L C 0.171 177.041 176.870 -0.001 0.000 1.441 34 L CA -0.094 54.754 54.840 0.014 0.000 0.745 34 L CB 0.697 42.781 42.059 0.042 0.000 1.044 34 L HN 0.003 nan 8.230 nan 0.000 0.523 35 Q N -0.209 119.563 119.800 -0.047 0.000 1.562 35 Q HA 0.235 4.575 4.340 -0.000 0.000 0.145 35 Q C 1.349 177.285 176.000 -0.107 0.000 0.425 35 Q CA 0.624 56.397 55.803 -0.050 0.000 0.737 35 Q CB 0.023 28.744 28.738 -0.030 0.000 0.767 35 Q HN 0.254 nan 8.270 nan 0.000 0.174 36 A N 0.939 123.697 122.820 -0.104 0.000 1.933 36 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 36 A C 1.583 179.019 177.584 -0.247 0.000 1.175 36 A CA 1.925 53.884 52.037 -0.129 0.000 0.628 36 A CB -0.440 18.514 19.000 -0.076 0.000 0.814 36 A HN 0.563 nan 8.150 nan 0.000 0.444 37 E N -0.646 119.381 120.200 -0.289 0.000 2.033 37 E HA 0.164 4.514 4.350 -0.000 0.000 0.194 37 E C 2.446 178.347 176.600 -1.166 0.000 0.960 37 E CA 0.476 56.557 56.400 -0.531 0.000 0.842 37 E CB -0.365 29.257 29.700 -0.130 0.000 0.816 37 E HN 0.445 nan 8.360 nan 0.000 0.468 38 A N 2.036 124.499 122.820 -0.596 0.000 1.915 38 A HA -0.316 4.004 4.320 -0.000 0.000 0.220 38 A C 2.001 179.071 177.584 -0.856 0.000 1.198 38 A CA 2.217 53.923 52.037 -0.551 0.000 0.647 38 A CB -0.594 18.291 19.000 -0.193 0.000 0.825 38 A HN 0.099 nan 8.150 nan 0.000 0.456 39 K N -0.079 120.036 120.400 -0.474 0.000 2.167 39 K HA -0.065 4.255 4.320 -0.000 0.000 0.203 39 K C 2.308 178.770 176.600 -0.230 0.000 1.052 39 K CA 1.264 57.454 56.287 -0.163 0.000 0.956 39 K CB -0.164 32.364 32.500 0.046 0.000 0.735 39 K HN 0.685 nan 8.250 nan 0.000 0.451 40 S N 0.409 115.854 115.700 -0.426 0.000 2.447 40 S HA -0.153 4.317 4.470 -0.000 0.000 0.233 40 S C 1.862 176.373 174.600 -0.147 0.000 1.006 40 S CA 0.720 58.758 58.200 -0.270 0.000 0.957 40 S CB -0.635 62.396 63.200 -0.281 0.000 0.773 40 S HN 0.381 nan 8.310 nan 0.000 0.507 41 Y N 0.087 120.267 120.300 -0.201 0.000 2.395 41 Y HA 0.160 4.710 4.550 -0.000 0.000 0.293 41 Y C 2.005 177.842 175.900 -0.105 0.000 1.123 41 Y CA 0.283 58.266 58.100 -0.196 0.000 1.227 41 Y CB -0.474 37.805 38.460 -0.303 0.000 1.012 41 Y HN 0.236 nan 8.280 nan 0.000 0.552 42 F N 0.853 120.864 119.950 0.101 0.000 2.146 42 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 42 F C 2.127 177.952 175.800 0.041 0.000 1.096 42 F CA 0.924 58.959 58.000 0.058 0.000 1.275 42 F CB -0.149 38.863 39.000 0.021 0.000 1.008 42 F HN 0.073 nan 8.300 nan 0.000 0.480 43 E N 0.694 121.018 120.200 0.206 0.000 2.028 43 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 43 E C 2.037 178.695 176.600 0.097 0.000 0.988 43 E CA 1.098 57.569 56.400 0.120 0.000 0.799 43 E CB -0.180 29.563 29.700 0.072 0.000 0.755 43 E HN 0.373 nan 8.360 nan 0.000 0.447 44 K N 0.782 121.239 120.400 0.095 0.000 2.097 44 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 44 K C 2.491 179.138 176.600 0.079 0.000 1.049 44 K CA 1.476 57.811 56.287 0.080 0.000 0.933 44 K CB -0.154 32.399 32.500 0.088 0.000 0.717 44 K HN 0.093 nan 8.250 nan 0.000 0.442 45 S N 1.462 117.225 115.700 0.104 0.000 2.382 45 S HA -0.146 4.324 4.470 -0.000 0.000 0.228 45 S C 1.769 176.417 174.600 0.079 0.000 1.027 45 S CA 1.080 59.336 58.200 0.093 0.000 0.991 45 S CB -0.153 63.126 63.200 0.130 0.000 0.823 45 S HN 0.244 nan 8.310 nan 0.000 0.469 46 K N 1.056 121.508 120.400 0.086 0.000 2.228 46 K HA 0.087 4.407 4.320 -0.000 0.000 0.202 46 K C 1.447 178.075 176.600 0.046 0.000 1.051 46 K CA 0.945 57.270 56.287 0.062 0.000 0.960 46 K CB -0.072 32.466 32.500 0.063 0.000 0.743 46 K HN 0.535 nan 8.250 nan 0.000 0.458 47 E N 0.650 120.878 120.200 0.048 0.000 2.416 47 E HA -0.062 4.288 4.350 -0.000 0.000 0.189 47 E C 0.838 177.456 176.600 0.029 0.000 1.091 47 E CA 0.252 56.673 56.400 0.035 0.000 0.889 47 E CB 0.296 30.018 29.700 0.036 0.000 1.015 47 E HN 0.315 nan 8.360 nan 0.000 0.479 48 Q N -0.735 119.084 119.800 0.031 0.000 2.519 48 Q HA 0.158 4.498 4.340 -0.000 0.000 0.248 48 Q C 1.917 177.930 176.000 0.022 0.000 0.804 48 Q CA -0.152 55.665 55.803 0.024 0.000 0.979 48 Q CB 0.239 28.992 28.738 0.026 0.000 1.282 48 Q HN 0.189 nan 8.270 nan 0.000 0.558 49 L N 0.940 122.180 121.223 0.027 0.000 2.093 49 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 49 L C 1.772 178.654 176.870 0.019 0.000 1.085 49 L CA 1.392 56.246 54.840 0.024 0.000 0.755 49 L CB 0.013 42.090 42.059 0.029 0.000 0.904 49 L HN 0.252 nan 8.230 nan 0.000 0.435 50 T N -0.173 114.393 114.554 0.019 0.000 2.851 50 T HA -0.011 4.339 4.350 -0.000 0.000 0.262 50 T C -0.712 173.995 174.700 0.012 0.000 1.043 50 T CA 0.923 63.032 62.100 0.015 0.000 1.140 50 T CB -0.865 68.012 68.868 0.016 0.000 0.872 50 T HN 0.253 nan 8.240 nan 0.000 0.446 51 P HA 0.013 nan 4.420 nan 0.000 0.221 51 P C 1.531 178.834 177.300 0.005 0.000 1.150 51 P CA 0.658 63.762 63.100 0.007 0.000 0.800 51 P CB -0.316 31.389 31.700 0.008 0.000 0.787 52 L N -3.744 117.484 121.223 0.008 0.000 2.201 52 L HA -0.028 4.312 4.340 -0.000 0.000 0.212 52 L C 1.993 178.867 176.870 0.006 0.000 1.105 52 L CA 1.820 56.664 54.840 0.007 0.000 0.775 52 L CB -1.575 40.489 42.059 0.009 0.000 0.913 52 L HN -0.095 nan 8.230 nan 0.000 0.440 53 I N -0.457 120.117 120.570 0.007 0.000 2.400 53 I HA -0.081 4.089 4.170 -0.000 0.000 0.248 53 I C 2.062 178.182 176.117 0.005 0.000 1.109 53 I CA 0.753 62.057 61.300 0.007 0.000 1.425 53 I CB -0.203 37.802 38.000 0.009 0.000 1.094 53 I HN 0.140 nan 8.210 nan 0.000 0.425 54 K N 1.100 121.502 120.400 0.003 0.000 2.439 54 K HA -0.104 4.216 4.320 -0.000 0.000 0.197 54 K C 1.827 178.423 176.600 -0.007 0.000 1.041 54 K CA 0.645 56.932 56.287 -0.001 0.000 0.970 54 K CB -0.235 32.265 32.500 0.000 0.000 0.773 54 K HN 0.158 nan 8.250 nan 0.000 0.479 55 K N 0.421 120.817 120.400 -0.007 0.000 2.211 55 K HA -0.034 4.285 4.320 -0.000 0.000 0.203 55 K C 1.646 178.232 176.600 -0.024 0.000 1.050 55 K CA 1.086 57.363 56.287 -0.016 0.000 0.945 55 K CB -0.042 32.451 32.500 -0.010 0.000 0.732 55 K HN 0.108 nan 8.250 nan 0.000 0.451 56 A N 0.642 123.455 122.820 -0.012 0.000 2.216 56 A HA -0.006 4.314 4.320 -0.000 0.000 0.214 56 A C 1.992 179.564 177.584 -0.020 0.000 1.160 56 A CA 1.362 53.394 52.037 -0.008 0.000 0.725 56 A CB -0.707 18.299 19.000 0.009 0.000 0.784 56 A HN 0.548 nan 8.150 nan 0.000 0.472 57 G N -1.155 107.630 108.800 -0.025 0.000 2.496 57 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.214 57 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.214 57 G C 1.596 176.460 174.900 -0.060 0.000 1.234 57 G CA 1.439 46.522 45.100 -0.028 0.000 0.807 57 G HN 0.424 nan 8.290 nan 0.000 0.543 58 T N -0.192 114.318 114.554 -0.074 0.000 3.072 58 T HA 0.002 4.351 4.350 -0.000 0.000 0.266 58 T C 1.966 176.543 174.700 -0.205 0.000 1.127 58 T CA 1.761 63.794 62.100 -0.113 0.000 1.107 58 T CB -0.077 68.740 68.868 -0.085 0.000 0.910 58 T HN 0.549 nan 8.240 nan 0.000 0.513 59 E N -0.477 119.609 120.200 -0.189 0.000 2.065 59 E HA 0.078 4.428 4.350 -0.000 0.000 0.191 59 E C 1.935 178.308 176.600 -0.378 0.000 0.960 59 E CA 0.391 56.627 56.400 -0.272 0.000 0.824 59 E CB -0.011 29.620 29.700 -0.115 0.000 0.793 59 E HN 0.479 nan 8.360 nan 0.000 0.459 60 L N 0.280 121.427 121.223 -0.126 0.000 2.286 60 L HA 0.049 4.389 4.340 -0.000 0.000 0.203 60 L C 2.438 179.337 176.870 0.049 0.000 1.068 60 L CA 0.109 54.973 54.840 0.040 0.000 0.811 60 L CB -0.004 42.119 42.059 0.107 0.000 0.989 60 L HN 0.035 nan 8.230 nan 0.000 0.467 61 V N 0.834 120.751 119.914 0.004 0.000 2.469 61 V HA -0.273 3.847 4.120 -0.000 0.000 0.251 61 V C 2.099 178.215 176.094 0.036 0.000 1.064 61 V CA 1.873 64.193 62.300 0.034 0.000 1.066 61 V CB -0.836 30.996 31.823 0.015 0.000 0.667 61 V HN 0.475 nan 8.190 nan 0.000 0.461 62 N N 0.009 118.667 118.700 -0.070 0.000 2.188 62 N HA -0.060 4.680 4.740 -0.000 0.000 0.184 62 N C 1.676 177.173 175.510 -0.023 0.000 1.018 62 N CA 1.362 54.361 53.050 -0.085 0.000 0.858 62 N CB -0.491 37.831 38.487 -0.275 0.000 0.989 62 N HN 0.523 nan 8.380 nan 0.000 0.426 63 F N 0.292 120.202 119.950 -0.066 0.000 2.171 63 F HA -0.122 4.405 4.527 -0.000 0.000 0.300 63 F C 1.675 177.620 175.800 0.241 0.000 1.090 63 F CA 0.075 58.055 58.000 -0.033 0.000 1.293 63 F CB -0.048 39.009 39.000 0.095 0.000 1.013 63 F HN 0.000 nan 8.300 nan 0.000 0.486 64 L N -0.365 121.108 121.223 0.418 0.000 2.042 64 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 64 L C 2.609 179.670 176.870 0.317 0.000 1.076 64 L CA 1.677 56.726 54.840 0.348 0.000 0.749 64 L CB -1.312 40.869 42.059 0.203 0.000 0.893 64 L HN 0.052 nan 8.230 nan 0.000 0.432 65 S N -1.722 114.150 115.700 0.288 0.000 2.355 65 S HA -0.196 4.274 4.470 -0.000 0.000 0.222 65 S C 2.140 176.895 174.600 0.257 0.000 1.031 65 S CA 0.985 59.330 58.200 0.242 0.000 0.993 65 S CB -0.342 62.992 63.200 0.224 0.000 0.859 65 S HN 0.462 nan 8.310 nan 0.000 0.453 66 Y N 0.071 120.401 120.300 0.050 0.000 2.128 66 Y HA -0.149 4.401 4.550 -0.000 0.000 0.284 66 Y C 2.119 177.961 175.900 -0.096 0.000 1.154 66 Y CA 1.688 59.750 58.100 -0.064 0.000 1.149 66 Y CB -0.433 37.935 38.460 -0.153 0.000 0.976 66 Y HN 0.292 nan 8.280 nan 0.000 0.505 67 F N -1.299 118.788 119.950 0.228 0.000 2.146 67 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 67 F C 2.246 178.093 175.800 0.077 0.000 1.096 67 F CA 0.893 58.963 58.000 0.116 0.000 1.275 67 F CB -0.704 38.345 39.000 0.082 0.000 1.008 67 F HN -0.194 nan 8.300 nan 0.000 0.480 68 V N 0.040 120.111 119.914 0.262 0.000 2.343 68 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 68 V C 2.051 178.201 176.094 0.094 0.000 1.051 68 V CA 1.971 64.362 62.300 0.151 0.000 1.036 68 V CB -0.591 31.305 31.823 0.123 0.000 0.654 68 V HN 0.339 nan 8.190 nan 0.000 0.451 69 E N -0.052 120.188 120.200 0.067 0.000 2.077 69 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 69 E C 1.849 178.459 176.600 0.016 0.000 0.989 69 E CA 1.067 57.475 56.400 0.012 0.000 0.800 69 E CB -0.152 29.518 29.700 -0.050 0.000 0.746 69 E HN 0.367 nan 8.360 nan 0.000 0.452 70 L N -0.345 120.898 121.223 0.032 0.000 2.599 70 L HA 0.072 4.412 4.340 -0.000 0.000 0.230 70 L C 1.846 178.756 176.870 0.067 0.000 1.141 70 L CA 0.866 55.728 54.840 0.037 0.000 0.877 70 L CB 0.179 42.256 42.059 0.030 0.000 1.009 70 L HN 0.103 nan 8.230 nan 0.000 0.447 71 G N -2.759 106.090 108.800 0.082 0.000 2.944 71 G HA2 0.042 4.002 3.960 -0.000 0.000 0.220 71 G HA3 0.042 4.002 3.960 -0.000 0.000 0.220 71 G C 1.236 176.166 174.900 0.050 0.000 1.100 71 G CA 0.531 45.677 45.100 0.077 0.000 0.780 71 G HN 0.282 nan 8.290 nan 0.000 0.539 72 T N 0.064 114.643 114.554 0.042 0.000 3.056 72 T HA 0.055 4.405 4.350 -0.000 0.000 0.243 72 T C 2.262 176.973 174.700 0.019 0.000 0.995 72 T CA 0.296 62.413 62.100 0.029 0.000 1.091 72 T CB 0.095 68.980 68.868 0.029 0.000 0.990 72 T HN 0.125 nan 8.240 nan 0.000 0.464 73 Q N 0.907 120.716 119.800 0.014 0.000 2.096 73 Q HA -0.069 4.271 4.340 -0.000 0.000 0.204 73 Q C -0.590 175.414 176.000 0.007 0.000 0.982 73 Q CA 1.571 57.377 55.803 0.006 0.000 0.850 73 Q CB -1.088 27.648 28.738 -0.003 0.000 0.901 73 Q HN 0.416 nan 8.270 nan 0.000 0.422 74 P HA -0.108 nan 4.420 nan 0.000 0.218 74 P C 0.741 178.047 177.300 0.010 0.000 1.149 74 P CA 1.589 64.695 63.100 0.010 0.000 0.817 74 P CB -0.008 31.701 31.700 0.015 0.000 0.785 75 A N -1.262 121.565 122.820 0.012 0.000 1.968 75 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 75 A C 1.412 179.001 177.584 0.008 0.000 1.169 75 A CA 1.274 53.318 52.037 0.011 0.000 0.638 75 A CB -1.432 17.576 19.000 0.013 0.000 0.812 75 A HN 0.160 nan 8.150 nan 0.000 0.446 76 T N 0.000 114.559 114.554 0.008 0.000 3.816 76 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 76 T CA 0.000 62.103 62.100 0.006 0.000 1.349 76 T CB 0.000 68.871 68.868 0.005 0.000 0.612 76 T HN 0.000 nan 8.240 nan 0.000 0.658