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 3oqm_1_D DATA FIRST_RESID 2 DATA SEQUENCE AQKTFKVTAD SGIHARPATV LVQTASKYDA DVNLEYNGKT VNLKXIMGVM DATA SEQUENCE SLGIAKGAEI TISASGADEN DALNALEETM KSEGLGE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.589 177.584 0.009 0.000 1.274 2 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 Q N 0.816 120.623 119.800 0.011 0.000 2.435 3 Q HA 0.736 5.077 4.340 0.000 0.000 0.282 3 Q C -1.348 174.663 176.000 0.018 0.000 1.020 3 Q CA -0.850 54.972 55.803 0.032 0.000 0.820 3 Q CB 2.371 31.129 28.738 0.034 0.000 1.436 3 Q HN 0.888 nan 8.270 nan 0.000 0.395 4 K N 0.685 121.118 120.400 0.056 0.000 2.502 4 K HA 0.598 4.918 4.320 0.000 0.000 0.257 4 K C -1.361 175.236 176.600 -0.005 0.000 0.938 4 K CA -0.283 55.970 56.287 -0.056 0.000 0.819 4 K CB 2.550 34.940 32.500 -0.184 0.000 1.333 4 K HN 0.674 nan 8.250 nan 0.000 0.434 5 T N 3.357 117.814 114.554 -0.163 0.000 2.824 5 T HA 0.576 4.926 4.350 0.000 0.000 0.280 5 T C -1.049 173.546 174.700 -0.175 0.000 0.995 5 T CA -0.361 61.736 62.100 -0.005 0.000 1.009 5 T CB 0.240 69.108 68.868 -0.000 0.000 0.955 5 T HN 0.324 nan 8.240 nan 0.000 0.452 6 F N 1.273 121.230 119.950 0.012 0.000 2.631 6 F HA 0.602 5.129 4.527 0.000 0.000 0.328 6 F C 0.243 176.054 175.800 0.018 0.000 1.067 6 F CA -1.572 56.434 58.000 0.011 0.000 0.969 6 F CB 1.472 40.477 39.000 0.008 0.000 1.332 6 F HN 0.347 nan 8.300 nan 0.000 0.490 7 K N 0.520 121.050 120.400 0.217 0.000 2.559 7 K HA 0.569 4.889 4.320 0.000 0.000 0.249 7 K C -1.020 175.647 176.600 0.111 0.000 0.958 7 K CA -0.888 55.477 56.287 0.130 0.000 0.901 7 K CB 1.555 34.102 32.500 0.077 0.000 1.124 7 K HN 0.562 nan 8.250 nan 0.000 0.437 8 V N 0.941 120.910 119.914 0.091 0.000 2.655 8 V HA -0.113 4.007 4.120 0.000 0.000 0.273 8 V C 1.172 177.289 176.094 0.037 0.000 0.957 8 V CA 0.976 63.303 62.300 0.044 0.000 1.167 8 V CB -0.032 31.798 31.823 0.012 0.000 0.923 8 V HN 1.007 nan 8.190 nan 0.000 0.462 9 T N 3.644 118.220 114.554 0.037 0.000 3.054 9 T HA 0.265 4.615 4.350 0.000 0.000 0.259 9 T C 1.127 175.838 174.700 0.018 0.000 1.092 9 T CA 0.616 62.735 62.100 0.031 0.000 1.121 9 T CB -0.311 68.579 68.868 0.036 0.000 0.912 9 T HN 1.539 nan 8.240 nan 0.000 0.489 10 A N 1.581 124.405 122.820 0.007 0.000 2.587 10 A HA 0.097 4.417 4.320 0.000 0.000 0.233 10 A C 1.244 178.832 177.584 0.007 0.000 1.049 10 A CA 0.231 52.268 52.037 0.000 0.000 0.754 10 A CB -0.107 18.882 19.000 -0.018 0.000 0.977 10 A HN 0.440 nan 8.150 nan 0.000 0.509 11 D N 0.785 121.193 120.400 0.012 0.000 2.224 11 D HA -0.098 4.542 4.640 0.000 0.000 0.205 11 D C 1.923 178.240 176.300 0.028 0.000 0.965 11 D CA 1.934 55.945 54.000 0.019 0.000 0.852 11 D CB 0.124 40.935 40.800 0.018 0.000 0.947 11 D HN 0.601 nan 8.370 nan 0.000 0.494 12 S N -1.401 114.318 115.700 0.032 0.000 2.539 12 S HA 0.466 4.936 4.470 0.000 0.000 0.221 12 S C 1.193 175.830 174.600 0.061 0.000 0.987 12 S CA 0.309 58.549 58.200 0.068 0.000 0.929 12 S CB 0.553 63.798 63.200 0.075 0.000 0.832 12 S HN 0.364 nan 8.310 nan 0.000 0.492 13 G N 1.896 110.686 108.800 -0.017 0.000 2.645 13 G HA2 -0.214 3.746 3.960 0.000 0.000 0.246 13 G HA3 -0.214 3.746 3.960 0.000 0.000 0.246 13 G C -0.536 174.245 174.900 -0.199 0.000 1.322 13 G CA -0.226 44.804 45.100 -0.116 0.000 0.898 13 G HN 0.466 nan 8.290 nan 0.000 0.573 14 I N 2.882 123.241 120.570 -0.352 0.000 2.357 14 I HA 0.450 4.620 4.170 0.000 0.000 0.300 14 I C 0.670 176.497 176.117 -0.483 0.000 1.159 14 I CA 0.496 61.596 61.300 -0.332 0.000 1.339 14 I CB -0.299 37.515 38.000 -0.309 0.000 1.458 14 I HN 0.544 nan 8.210 nan 0.000 0.577 15 H N 3.169 122.205 119.070 -0.056 0.000 3.054 15 H HA 0.739 5.295 4.556 0.000 0.000 0.271 15 H C 0.592 175.898 175.328 -0.037 0.000 1.551 15 H CA -0.404 55.616 56.048 -0.047 0.000 1.196 15 H CB 0.456 30.194 29.762 -0.041 0.000 1.867 15 H HN 0.363 nan 8.280 nan 0.000 0.637 16 A N 0.300 123.197 122.820 0.129 0.000 5.896 16 A HA -0.378 3.942 4.320 0.000 0.000 0.309 16 A C 1.740 179.341 177.584 0.028 0.000 1.873 16 A CA 2.315 54.382 52.037 0.048 0.000 0.760 16 A CB -0.997 18.026 19.000 0.039 0.000 1.279 16 A HN 0.791 nan 8.150 nan 0.000 0.399 17 R N 0.310 120.818 120.500 0.014 0.000 2.097 17 R HA -0.028 4.312 4.340 0.000 0.000 0.236 17 R C -0.493 175.807 176.300 -0.000 0.000 1.135 17 R CA 2.333 58.436 56.100 0.005 0.000 0.934 17 R CB -1.907 28.394 30.300 0.002 0.000 0.846 17 R HN 0.649 nan 8.270 nan 0.000 0.431 18 P HA -0.291 nan 4.420 nan 0.000 0.219 18 P C 0.999 178.283 177.300 -0.026 0.000 1.158 18 P CA 2.390 65.481 63.100 -0.015 0.000 0.895 18 P CB -0.169 31.521 31.700 -0.016 0.000 0.792 19 A N -1.253 121.554 122.820 -0.022 0.000 1.892 19 A HA -0.245 4.075 4.320 0.000 0.000 0.218 19 A C 2.280 179.849 177.584 -0.026 0.000 1.188 19 A CA 2.789 54.804 52.037 -0.035 0.000 0.631 19 A CB -1.939 17.053 19.000 -0.012 0.000 0.822 19 A HN 0.196 nan 8.150 nan 0.000 0.447 20 T N -0.167 114.380 114.554 -0.011 0.000 2.759 20 T HA -0.115 4.235 4.350 0.000 0.000 0.269 20 T C 1.851 176.543 174.700 -0.013 0.000 1.042 20 T CA 1.611 63.705 62.100 -0.010 0.000 1.140 20 T CB -0.458 68.407 68.868 -0.005 0.000 0.864 20 T HN 0.226 nan 8.240 nan 0.000 0.455 21 V N 1.319 121.224 119.914 -0.015 0.000 2.358 21 V HA -0.071 4.049 4.120 0.000 0.000 0.246 21 V C 2.362 178.446 176.094 -0.017 0.000 1.047 21 V CA 1.072 63.364 62.300 -0.013 0.000 1.035 21 V CB -0.797 31.018 31.823 -0.012 0.000 0.658 21 V HN 0.308 nan 8.190 nan 0.000 0.452 22 L N 0.330 121.534 121.223 -0.032 0.000 2.046 22 L HA -0.108 4.232 4.340 0.000 0.000 0.208 22 L C 2.350 179.204 176.870 -0.025 0.000 1.077 22 L CA 1.851 56.665 54.840 -0.043 0.000 0.747 22 L CB -0.469 41.542 42.059 -0.080 0.000 0.896 22 L HN 0.138 nan 8.230 nan 0.000 0.432 23 V N -0.465 119.435 119.914 -0.023 0.000 2.427 23 V HA -0.283 3.837 4.120 0.000 0.000 0.248 23 V C 2.460 178.553 176.094 -0.001 0.000 1.051 23 V CA 1.901 64.194 62.300 -0.012 0.000 1.048 23 V CB -0.746 31.069 31.823 -0.014 0.000 0.666 23 V HN 0.570 nan 8.190 nan 0.000 0.456 24 Q N -0.475 119.323 119.800 -0.004 0.000 2.297 24 Q HA -0.119 4.221 4.340 0.000 0.000 0.204 24 Q C 2.228 178.228 176.000 -0.000 0.000 0.962 24 Q CA 1.670 57.469 55.803 -0.007 0.000 0.879 24 Q CB -0.243 28.488 28.738 -0.012 0.000 0.947 24 Q HN 0.625 nan 8.270 nan 0.000 0.462 25 T N 0.766 115.332 114.554 0.021 0.000 2.851 25 T HA -0.005 4.345 4.350 0.000 0.000 0.262 25 T C 1.905 176.687 174.700 0.136 0.000 1.043 25 T CA 0.976 63.115 62.100 0.066 0.000 1.140 25 T CB -0.093 68.821 68.868 0.078 0.000 0.872 25 T HN 0.332 nan 8.240 nan 0.000 0.446 26 A N 1.818 124.699 122.820 0.102 0.000 2.172 26 A HA -0.015 4.305 4.320 0.000 0.000 0.216 26 A C 2.331 179.988 177.584 0.122 0.000 1.154 26 A CA 1.492 53.607 52.037 0.131 0.000 0.701 26 A CB -0.554 18.481 19.000 0.058 0.000 0.789 26 A HN 0.549 nan 8.150 nan 0.000 0.465 27 S N -0.562 115.171 115.700 0.055 0.000 2.524 27 S HA 0.074 4.544 4.470 0.000 0.000 0.216 27 S C 1.321 175.891 174.600 -0.051 0.000 0.987 27 S CA 0.375 58.583 58.200 0.013 0.000 0.909 27 S CB -0.024 63.173 63.200 -0.006 0.000 0.781 27 S HN 0.611 nan 8.310 nan 0.000 0.521 28 K N 0.423 120.743 120.400 -0.134 0.000 2.486 28 K HA 0.118 4.438 4.320 0.000 0.000 0.194 28 K C -0.783 175.435 176.600 -0.637 0.000 1.033 28 K CA 0.537 56.589 56.287 -0.393 0.000 1.004 28 K CB -0.044 32.130 32.500 -0.545 0.000 0.798 28 K HN 0.444 nan 8.250 nan 0.000 0.495 29 Y N 0.246 120.546 120.300 0.001 0.000 2.409 29 Y HA 0.132 4.682 4.550 0.000 0.000 0.343 29 Y C 0.837 176.739 175.900 0.003 0.000 0.973 29 Y CA -1.240 56.862 58.100 0.003 0.000 1.064 29 Y CB 1.349 39.812 38.460 0.005 0.000 1.207 29 Y HN -0.099 nan 8.280 nan 0.000 0.452 30 D N 1.616 122.101 120.400 0.141 0.000 2.182 30 D HA -0.108 4.533 4.640 0.000 0.000 0.201 30 D C 1.015 177.365 176.300 0.083 0.000 0.986 30 D CA 1.008 55.057 54.000 0.082 0.000 0.847 30 D CB 0.059 40.897 40.800 0.063 0.000 0.942 30 D HN 0.641 nan 8.370 nan 0.000 0.467 31 A N 1.216 124.099 122.820 0.107 0.000 2.521 31 A HA -0.051 4.269 4.320 0.000 0.000 0.237 31 A C -0.233 177.387 177.584 0.060 0.000 1.087 31 A CA 0.295 52.373 52.037 0.068 0.000 0.777 31 A CB 0.186 19.216 19.000 0.050 0.000 1.035 31 A HN -0.073 nan 8.150 nan 0.000 0.510 32 D N 0.472 120.895 120.400 0.039 0.000 2.479 32 D HA 0.412 5.052 4.640 0.000 0.000 0.218 32 D C -0.496 175.822 176.300 0.030 0.000 1.131 32 D CA 0.003 54.023 54.000 0.033 0.000 0.916 32 D CB 0.756 41.571 40.800 0.025 0.000 1.022 32 D HN 0.219 nan 8.370 nan 0.000 0.515 33 V N 3.274 123.210 119.914 0.037 0.000 2.555 33 V HA 0.210 4.330 4.120 0.000 0.000 0.286 33 V C 0.543 176.652 176.094 0.024 0.000 1.044 33 V CA -0.328 61.990 62.300 0.030 0.000 1.026 33 V CB 0.615 32.461 31.823 0.039 0.000 0.981 33 V HN 0.453 nan 8.190 nan 0.000 0.480 34 N N 3.466 122.180 118.700 0.023 0.000 2.453 34 N HA 0.723 5.463 4.740 0.000 0.000 0.290 34 N C -1.258 174.266 175.510 0.024 0.000 1.250 34 N CA -0.605 52.459 53.050 0.023 0.000 0.815 34 N CB 2.909 41.411 38.487 0.026 0.000 1.381 34 N HN 0.569 nan 8.380 nan 0.000 0.510 35 L N 0.570 121.809 121.223 0.026 0.000 2.555 35 L HA 0.292 4.632 4.340 0.000 0.000 0.264 35 L C -0.809 176.096 176.870 0.058 0.000 0.972 35 L CA -0.407 54.453 54.840 0.032 0.000 0.876 35 L CB 1.327 43.386 42.059 0.001 0.000 1.216 35 L HN 0.445 nan 8.230 nan 0.000 0.415 36 E N 3.660 123.907 120.200 0.080 0.000 2.242 36 E HA 0.294 4.644 4.350 0.000 0.000 0.275 36 E C -2.091 174.612 176.600 0.173 0.000 1.002 36 E CA -0.367 56.093 56.400 0.099 0.000 0.841 36 E CB 1.955 31.694 29.700 0.065 0.000 1.109 36 E HN 0.569 nan 8.360 nan 0.000 0.394 37 Y N 3.663 123.968 120.300 0.008 0.000 2.376 37 Y HA 0.144 4.694 4.550 0.000 0.000 0.321 37 Y C -0.371 175.532 175.900 0.006 0.000 1.189 37 Y CA -0.565 57.538 58.100 0.006 0.000 1.069 37 Y CB 0.644 39.102 38.460 -0.004 0.000 1.292 37 Y HN 0.778 nan 8.280 nan 0.000 0.430 38 N N 4.086 122.417 118.700 -0.615 0.000 2.710 38 N HA -0.156 4.584 4.740 0.000 0.000 0.249 38 N C 0.265 175.677 175.510 -0.163 0.000 1.059 38 N CA 2.331 55.090 53.050 -0.485 0.000 0.720 38 N CB -1.157 36.901 38.487 -0.716 0.000 0.983 38 N HN 1.967 nan 8.380 nan 0.000 0.544 39 G N -0.152 108.596 108.800 -0.087 0.000 2.368 39 G HA2 -0.234 3.726 3.960 0.000 0.000 0.290 39 G HA3 -0.234 3.726 3.960 0.000 0.000 0.290 39 G C -0.384 174.524 174.900 0.013 0.000 1.098 39 G CA 0.591 45.674 45.100 -0.028 0.000 1.073 39 G HN 0.771 nan 8.290 nan 0.000 0.511 40 K N -0.107 120.319 120.400 0.042 0.000 2.577 40 K HA 0.417 4.737 4.320 0.000 0.000 0.267 40 K C -0.774 175.872 176.600 0.077 0.000 0.979 40 K CA -0.468 55.857 56.287 0.064 0.000 0.942 40 K CB 0.743 33.297 32.500 0.090 0.000 1.343 40 K HN 0.166 nan 8.250 nan 0.000 0.436 41 T N 2.931 117.517 114.554 0.053 0.000 2.797 41 T HA 0.574 4.924 4.350 0.000 0.000 0.279 41 T C -0.629 174.094 174.700 0.038 0.000 0.991 41 T CA -0.641 61.488 62.100 0.049 0.000 0.979 41 T CB 1.264 70.154 68.868 0.037 0.000 0.943 41 T HN 0.408 nan 8.240 nan 0.000 0.444 42 V N 1.070 121.004 119.914 0.033 0.000 3.040 42 V HA 0.702 4.822 4.120 0.000 0.000 0.312 42 V C -0.193 175.910 176.094 0.015 0.000 1.115 42 V CA -1.320 60.993 62.300 0.021 0.000 0.998 42 V CB 2.058 33.890 31.823 0.014 0.000 1.042 42 V HN 0.719 nan 8.190 nan 0.000 0.433 43 N N 1.918 120.625 118.700 0.012 0.000 2.483 43 N HA 0.096 4.836 4.740 0.000 0.000 0.264 43 N C 0.423 175.936 175.510 0.005 0.000 1.197 43 N CA -0.173 52.884 53.050 0.011 0.000 0.927 43 N CB 1.242 39.735 38.487 0.011 0.000 1.065 43 N HN 0.930 nan 8.380 nan 0.000 0.461 44 L N 2.490 123.716 121.223 0.006 0.000 2.599 44 L HA 0.076 4.417 4.340 0.000 0.000 0.230 44 L C 0.449 177.319 176.870 0.000 0.000 1.141 44 L CA 0.767 55.605 54.840 -0.004 0.000 0.877 44 L CB -0.174 41.882 42.059 -0.006 0.000 1.009 44 L HN 0.528 nan 8.230 nan 0.000 0.447 48 M N 1.084 120.683 119.600 -0.001 0.000 2.117 48 M HA -0.078 4.402 4.480 0.000 0.000 0.262 48 M C 2.096 178.396 176.300 -0.000 0.000 1.065 48 M CA 2.574 57.874 55.300 0.000 0.000 1.114 48 M CB -0.446 32.154 32.600 0.001 0.000 1.361 48 M HN 0.399 nan 8.290 nan 0.000 0.408 49 G N -0.303 108.496 108.800 -0.002 0.000 2.424 49 G HA2 -0.124 3.836 3.960 0.000 0.000 0.214 49 G HA3 -0.124 3.836 3.960 0.000 0.000 0.214 49 G C 1.443 176.333 174.900 -0.016 0.000 1.202 49 G CA 0.632 45.730 45.100 -0.003 0.000 0.793 49 G HN 0.283 nan 8.290 nan 0.000 0.534 50 V N 1.260 121.160 119.914 -0.024 0.000 2.252 50 V HA -0.252 3.868 4.120 0.000 0.000 0.249 50 V C 2.841 178.902 176.094 -0.055 0.000 1.056 50 V CA 2.211 64.482 62.300 -0.049 0.000 1.022 50 V CB -0.424 31.371 31.823 -0.047 0.000 0.641 50 V HN 0.360 nan 8.190 nan 0.000 0.445 51 M N 0.318 119.909 119.600 -0.015 0.000 2.659 51 M HA -0.049 4.431 4.480 0.000 0.000 0.243 51 M C 2.077 178.398 176.300 0.034 0.000 1.111 51 M CA 1.212 56.531 55.300 0.031 0.000 1.070 51 M CB -0.222 32.407 32.600 0.048 0.000 1.525 51 M HN 0.616 nan 8.290 nan 0.000 0.517 52 S N -0.270 115.432 115.700 0.004 0.000 2.458 52 S HA 0.012 4.482 4.470 0.000 0.000 0.223 52 S C 1.618 176.216 174.600 -0.003 0.000 1.019 52 S CA 0.157 58.362 58.200 0.008 0.000 0.937 52 S CB -0.213 62.991 63.200 0.006 0.000 0.788 52 S HN 0.266 nan 8.310 nan 0.000 0.511 53 L N 2.264 123.460 121.223 -0.046 0.000 2.012 53 L HA 0.199 4.540 4.340 0.000 0.000 0.210 53 L C 1.961 178.751 176.870 -0.133 0.000 1.073 53 L CA 2.001 56.780 54.840 -0.103 0.000 0.748 53 L CB -1.471 40.450 42.059 -0.231 0.000 0.891 53 L HN 0.684 nan 8.230 nan 0.000 0.431 54 G N -0.588 108.134 108.800 -0.130 0.000 2.255 54 G HA2 -0.189 3.771 3.960 0.000 0.000 0.239 54 G HA3 -0.189 3.771 3.960 0.000 0.000 0.239 54 G C 0.057 174.810 174.900 -0.244 0.000 1.083 54 G CA -0.228 44.850 45.100 -0.037 0.000 0.826 54 G HN 0.114 nan 8.290 nan 0.000 0.493 55 I N 0.690 120.961 120.570 -0.499 0.000 2.587 55 I HA 0.458 4.628 4.170 0.000 0.000 0.284 55 I C 1.012 176.928 176.117 -0.335 0.000 1.134 55 I CA 0.315 61.288 61.300 -0.544 0.000 1.410 55 I CB -0.171 37.516 38.000 -0.521 0.000 1.392 55 I HN 0.510 nan 8.210 nan 0.000 0.545 56 A N 7.519 130.264 122.820 -0.125 0.000 2.313 56 A HA 0.449 4.769 4.320 0.000 0.000 0.323 56 A C 0.301 177.882 177.584 -0.004 0.000 1.133 56 A CA -0.831 51.184 52.037 -0.035 0.000 0.847 56 A CB 1.016 20.041 19.000 0.042 0.000 1.308 56 A HN 0.669 nan 8.150 nan 0.000 0.475 57 K N -0.205 120.202 120.400 0.012 0.000 2.524 57 K HA 0.276 4.596 4.320 0.000 0.000 0.279 57 K C 1.056 177.679 176.600 0.039 0.000 0.993 57 K CA 1.667 57.967 56.287 0.021 0.000 1.030 57 K CB -0.035 32.480 32.500 0.024 0.000 0.891 57 K HN 1.642 nan 8.250 nan 0.000 0.488 58 G N 2.823 111.649 108.800 0.044 0.000 3.349 58 G HA2 -0.272 3.688 3.960 0.000 0.000 0.202 58 G HA3 -0.272 3.688 3.960 0.000 0.000 0.202 58 G C 0.250 175.192 174.900 0.071 0.000 1.588 58 G CA 0.335 45.466 45.100 0.052 0.000 1.198 58 G HN 1.017 nan 8.290 nan 0.000 0.588 59 A N 1.292 124.176 122.820 0.106 0.000 2.599 59 A HA 0.429 4.749 4.320 0.000 0.000 0.240 59 A C 0.591 178.264 177.584 0.148 0.000 1.109 59 A CA 1.813 53.944 52.037 0.157 0.000 0.798 59 A CB -0.245 18.979 19.000 0.374 0.000 1.050 59 A HN 1.758 nan 8.150 nan 0.000 0.518 60 E N -0.216 120.073 120.200 0.148 0.000 2.256 60 E HA 0.603 4.953 4.350 0.000 0.000 0.268 60 E C -0.349 176.365 176.600 0.190 0.000 0.877 60 E CA -0.794 55.693 56.400 0.145 0.000 0.757 60 E CB 1.223 30.976 29.700 0.088 0.000 1.183 60 E HN 0.760 nan 8.360 nan 0.000 0.418 61 I N -0.398 120.300 120.570 0.212 0.000 3.674 61 I HA 0.671 4.841 4.170 0.000 0.000 0.287 61 I C -0.546 175.693 176.117 0.203 0.000 1.270 61 I CA -0.866 60.559 61.300 0.209 0.000 0.949 61 I CB 2.137 40.209 38.000 0.121 0.000 1.474 61 I HN 0.444 nan 8.210 nan 0.000 0.636 62 T N 2.856 117.512 114.554 0.170 0.000 3.313 62 T HA 0.454 4.804 4.350 0.000 0.000 0.333 62 T C -0.404 174.377 174.700 0.136 0.000 0.904 62 T CA -0.232 61.967 62.100 0.166 0.000 1.079 62 T CB 0.373 69.302 68.868 0.102 0.000 1.017 62 T HN 0.383 nan 8.240 nan 0.000 0.471 63 I N 2.888 123.568 120.570 0.183 0.000 2.452 63 I HA 0.259 4.429 4.170 0.000 0.000 0.287 63 I C 0.899 177.073 176.117 0.095 0.000 1.079 63 I CA -0.004 61.362 61.300 0.112 0.000 1.387 63 I CB 0.781 38.842 38.000 0.102 0.000 1.404 63 I HN 0.519 nan 8.210 nan 0.000 0.522 64 S N 4.814 120.547 115.700 0.056 0.000 2.690 64 S HA 0.923 5.393 4.470 0.000 0.000 0.285 64 S C -0.181 174.435 174.600 0.026 0.000 1.135 64 S CA -0.684 57.540 58.200 0.040 0.000 1.020 64 S CB 1.916 65.135 63.200 0.032 0.000 1.159 64 S HN 0.839 nan 8.310 nan 0.000 0.534 65 A N 0.470 123.301 122.820 0.017 0.000 2.592 65 A HA 0.578 4.898 4.320 0.000 0.000 0.300 65 A C -1.105 176.483 177.584 0.007 0.000 0.994 65 A CA -0.474 51.568 52.037 0.008 0.000 0.707 65 A CB 0.174 19.168 19.000 -0.010 0.000 1.273 65 A HN 1.524 nan 8.150 nan 0.000 0.413 66 S N 0.150 115.855 115.700 0.009 0.000 2.769 66 S HA 0.654 5.124 4.470 0.000 0.000 0.150 66 S C -0.190 174.418 174.600 0.013 0.000 1.034 66 S CA 0.232 58.437 58.200 0.009 0.000 1.096 66 S CB 0.117 63.323 63.200 0.011 0.000 1.567 66 S HN 2.567 nan 8.310 nan 0.000 0.435 67 G N 0.504 109.311 108.800 0.011 0.000 2.559 67 G HA2 0.704 4.664 3.960 0.000 0.000 0.291 67 G HA3 0.704 4.664 3.960 0.000 0.000 0.291 67 G C 0.567 175.477 174.900 0.018 0.000 1.424 67 G CA -0.137 44.974 45.100 0.019 0.000 0.786 67 G HN 1.095 nan 8.290 nan 0.000 0.485 68 A N -0.796 122.039 122.820 0.024 0.000 2.255 68 A HA 0.058 4.378 4.320 0.000 0.000 0.218 68 A C 1.310 178.911 177.584 0.028 0.000 1.175 68 A CA 2.527 54.578 52.037 0.024 0.000 0.682 68 A CB -0.528 18.489 19.000 0.028 0.000 0.784 68 A HN 0.953 nan 8.150 nan 0.000 0.482 69 D N -2.403 118.016 120.400 0.031 0.000 2.602 69 D HA 0.055 4.695 4.640 0.000 0.000 0.265 69 D C 0.815 177.089 176.300 -0.044 0.000 1.454 69 D CA 0.282 54.295 54.000 0.023 0.000 0.795 69 D CB -0.722 40.143 40.800 0.109 0.000 1.140 69 D HN 0.620 nan 8.370 nan 0.000 0.486 70 E N 0.765 120.947 120.200 -0.031 0.000 2.448 70 E HA -0.253 4.098 4.350 0.000 0.000 0.203 70 E C 0.784 177.331 176.600 -0.089 0.000 1.046 70 E CA 0.836 57.204 56.400 -0.053 0.000 0.871 70 E CB -0.244 29.443 29.700 -0.022 0.000 0.790 70 E HN 0.286 nan 8.360 nan 0.000 0.545 71 N N 1.570 120.215 118.700 -0.092 0.000 2.324 71 N HA -0.072 4.668 4.740 0.000 0.000 0.192 71 N C 1.118 176.536 175.510 -0.154 0.000 1.046 71 N CA 1.221 54.216 53.050 -0.092 0.000 0.898 71 N CB -0.417 38.038 38.487 -0.052 0.000 1.079 71 N HN 0.132 nan 8.380 nan 0.000 0.456 72 D N 1.708 122.010 120.400 -0.164 0.000 2.239 72 D HA -0.109 4.531 4.640 0.000 0.000 0.202 72 D C 1.746 177.720 176.300 -0.544 0.000 0.993 72 D CA 1.223 55.098 54.000 -0.209 0.000 0.874 72 D CB -0.115 40.643 40.800 -0.070 0.000 0.922 72 D HN 0.336 nan 8.370 nan 0.000 0.464 73 A N 0.313 122.657 122.820 -0.794 0.000 1.840 73 A HA -0.057 4.263 4.320 0.000 0.000 0.214 73 A C 2.019 179.348 177.584 -0.424 0.000 1.198 73 A CA 0.687 52.064 52.037 -1.100 0.000 0.608 73 A CB -0.899 17.674 19.000 -0.713 0.000 0.839 73 A HN 0.209 nan 8.150 nan 0.000 0.443 74 L N 0.636 121.723 121.223 -0.225 0.000 2.081 74 L HA -0.234 4.106 4.340 0.000 0.000 0.212 74 L C 1.921 178.770 176.870 -0.036 0.000 1.080 74 L CA 2.369 57.165 54.840 -0.074 0.000 0.754 74 L CB -0.805 41.233 42.059 -0.036 0.000 0.893 74 L HN 0.440 nan 8.230 nan 0.000 0.433 75 N N -0.280 118.372 118.700 -0.079 0.000 2.062 75 N HA -0.125 4.615 4.740 0.000 0.000 0.191 75 N C 1.876 177.379 175.510 -0.012 0.000 1.042 75 N CA 1.694 54.725 53.050 -0.032 0.000 0.845 75 N CB -0.717 37.743 38.487 -0.044 0.000 1.024 75 N HN 0.441 nan 8.380 nan 0.000 0.424 76 A N 0.911 123.699 122.820 -0.054 0.000 1.917 76 A HA -0.128 4.192 4.320 0.000 0.000 0.219 76 A C 2.226 179.836 177.584 0.042 0.000 1.182 76 A CA 1.202 53.256 52.037 0.029 0.000 0.633 76 A CB -0.968 18.102 19.000 0.116 0.000 0.819 76 A HN 0.258 nan 8.150 nan 0.000 0.448 77 L N -0.778 120.450 121.223 0.008 0.000 2.083 77 L HA -0.225 4.115 4.340 0.000 0.000 0.209 77 L C 2.625 179.505 176.870 0.016 0.000 1.083 77 L CA 1.698 56.542 54.840 0.006 0.000 0.752 77 L CB -0.546 41.507 42.059 -0.011 0.000 0.899 77 L HN 0.504 nan 8.230 nan 0.000 0.433 78 E N -0.374 119.885 120.200 0.098 0.000 2.072 78 E HA -0.266 4.084 4.350 0.000 0.000 0.191 78 E C 1.951 178.618 176.600 0.112 0.000 0.985 78 E CA 1.095 57.611 56.400 0.194 0.000 0.801 78 E CB -0.013 29.810 29.700 0.205 0.000 0.750 78 E HN 0.357 nan 8.360 nan 0.000 0.452 79 E N 0.955 121.197 120.200 0.069 0.000 2.033 79 E HA -0.222 4.128 4.350 0.000 0.000 0.199 79 E C 2.141 178.763 176.600 0.037 0.000 1.011 79 E CA 2.684 59.114 56.400 0.051 0.000 0.815 79 E CB -0.524 29.204 29.700 0.047 0.000 0.755 79 E HN 0.312 nan 8.360 nan 0.000 0.451 80 T N -1.251 113.317 114.554 0.023 0.000 2.746 80 T HA -0.155 4.195 4.350 0.000 0.000 0.267 80 T C 1.967 176.654 174.700 -0.022 0.000 1.039 80 T CA 1.602 63.702 62.100 0.001 0.000 1.142 80 T CB -0.298 68.566 68.868 -0.006 0.000 0.866 80 T HN 0.067 nan 8.240 nan 0.000 0.444 81 M N 1.847 121.418 119.600 -0.049 0.000 2.337 81 M HA -0.068 4.412 4.480 0.000 0.000 0.261 81 M C 2.026 178.325 176.300 -0.002 0.000 1.067 81 M CA 1.730 56.970 55.300 -0.100 0.000 1.074 81 M CB -0.616 31.840 32.600 -0.241 0.000 1.395 81 M HN 0.611 nan 8.290 nan 0.000 0.431 82 K N -2.235 118.188 120.400 0.039 0.000 2.391 82 K HA 0.246 4.566 4.320 0.000 0.000 0.197 82 K C 1.575 178.192 176.600 0.029 0.000 1.087 82 K CA 0.457 56.774 56.287 0.050 0.000 1.012 82 K CB -0.271 32.272 32.500 0.072 0.000 0.925 82 K HN -0.118 nan 8.250 nan 0.000 0.547 83 S N 1.483 117.195 115.700 0.020 0.000 2.355 83 S HA -0.083 4.387 4.470 0.000 0.000 0.222 83 S C 1.328 175.933 174.600 0.008 0.000 1.031 83 S CA 1.672 59.880 58.200 0.014 0.000 0.993 83 S CB -0.226 62.982 63.200 0.013 0.000 0.859 83 S HN 0.399 nan 8.310 nan 0.000 0.453 84 E N 0.154 120.354 120.200 0.000 0.000 2.478 84 E HA 0.282 4.632 4.350 0.000 0.000 0.194 84 E C 0.801 177.400 176.600 -0.002 0.000 1.045 84 E CA 0.313 56.711 56.400 -0.003 0.000 0.868 84 E CB 0.117 29.810 29.700 -0.012 0.000 0.885 84 E HN 0.474 nan 8.360 nan 0.000 0.505 85 G N 1.269 110.071 108.800 0.003 0.000 2.417 85 G HA2 -0.244 3.716 3.960 0.000 0.000 0.291 85 G HA3 -0.244 3.716 3.960 0.000 0.000 0.291 85 G C -0.191 174.709 174.900 0.000 0.000 1.094 85 G CA -0.044 45.062 45.100 0.010 0.000 1.146 85 G HN 0.210 nan 8.290 nan 0.000 0.519 86 L N 0.754 121.969 121.223 -0.013 0.000 2.825 86 L HA 0.603 4.943 4.340 0.000 0.000 0.236 86 L C 1.164 178.019 176.870 -0.025 0.000 1.301 86 L CA -0.089 54.728 54.840 -0.039 0.000 0.977 86 L CB 0.126 42.133 42.059 -0.086 0.000 1.300 86 L HN 1.349 nan 8.230 nan 0.000 0.486 87 G N 1.325 110.149 108.800 0.041 0.000 2.710 87 G HA2 -0.037 3.923 3.960 0.000 0.000 0.668 87 G HA3 -0.037 3.923 3.960 0.000 0.000 0.668 87 G C -0.817 174.220 174.900 0.229 0.000 1.320 87 G CA -0.166 45.007 45.100 0.122 0.000 0.860 87 G HN 0.660 nan 8.290 nan 0.000 0.538 88 E N 0.000 120.378 120.200 0.296 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.542 56.400 0.236 0.000 0.976 88 E CB 0.000 29.771 29.700 0.118 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440