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 1y6x_1_A DATA FIRST_RESID 7 DATA SEQUENCE VKTFEDLFAE LGDRARTRPA DSTTVAALDG GVHALGKKLL EEAGEVWLAA DATA SEQUENCE EHESNDALAE EISQLLYWTQ VLXISRGLSL DDVYRKL 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.113 176.094 0.031 0.000 1.182 7 V CA 0.000 62.311 62.300 0.018 0.000 1.235 7 V CB 0.000 31.831 31.823 0.013 0.000 1.184 8 K N 1.280 121.704 120.400 0.040 0.000 2.335 8 K HA 0.292 4.657 4.320 0.075 0.000 0.195 8 K C 0.596 177.236 176.600 0.066 0.000 1.058 8 K CA 0.945 57.259 56.287 0.045 0.000 0.988 8 K CB 1.018 33.541 32.500 0.038 0.000 0.880 8 K HN 0.835 nan 8.250 nan 0.000 0.513 9 T N -3.337 111.271 114.554 0.089 0.000 2.864 9 T HA 0.252 4.647 4.350 0.075 0.000 0.299 9 T C 0.306 175.123 174.700 0.195 0.000 1.166 9 T CA -0.870 61.314 62.100 0.140 0.000 1.007 9 T CB 1.037 69.988 68.868 0.139 0.000 1.219 9 T HN -0.011 nan 8.240 nan 0.000 0.506 10 F N 0.996 121.003 119.950 0.095 0.000 2.154 10 F HA -0.039 4.531 4.527 0.071 0.000 0.301 10 F C 2.389 178.272 175.800 0.140 0.000 1.087 10 F CA 2.220 60.293 58.000 0.121 0.000 1.274 10 F CB -0.037 39.057 39.000 0.157 0.000 1.009 10 F HN 0.904 nan 8.300 nan 0.000 0.485 11 E N -0.109 120.286 120.200 0.325 0.000 2.153 11 E HA -0.233 4.162 4.350 0.075 0.000 0.194 11 E C 1.733 178.420 176.600 0.145 0.000 0.988 11 E CA 1.489 58.024 56.400 0.225 0.000 0.811 11 E CB -0.160 29.669 29.700 0.215 0.000 0.746 11 E HN 0.400 nan 8.360 nan 0.000 0.466 12 D N 0.535 120.995 120.400 0.101 0.000 2.104 12 D HA -0.184 4.501 4.640 0.075 0.000 0.194 12 D C 1.953 178.266 176.300 0.022 0.000 0.994 12 D CA 0.765 54.799 54.000 0.056 0.000 0.830 12 D CB -0.310 40.516 40.800 0.043 0.000 0.959 12 D HN 0.204 nan 8.370 nan 0.000 0.452 13 L N -0.244 120.974 121.223 -0.009 0.000 2.046 13 L HA -0.084 4.301 4.340 0.075 0.000 0.208 13 L C 2.120 178.956 176.870 -0.056 0.000 1.077 13 L CA 1.367 56.175 54.840 -0.054 0.000 0.747 13 L CB -0.659 41.335 42.059 -0.109 0.000 0.896 13 L HN -0.029 nan 8.230 nan 0.000 0.432 14 F N -0.109 119.720 119.950 -0.202 0.000 2.134 14 F HA -0.201 4.369 4.527 0.073 0.000 0.299 14 F C 2.318 178.056 175.800 -0.102 0.000 1.097 14 F CA 1.539 59.431 58.000 -0.180 0.000 1.264 14 F CB -0.273 38.630 39.000 -0.161 0.000 1.001 14 F HN 0.171 nan 8.300 nan 0.000 0.479 15 A N -0.240 122.596 122.820 0.026 0.000 1.902 15 A HA -0.249 4.116 4.320 0.075 0.000 0.217 15 A C 2.176 179.700 177.584 -0.101 0.000 1.181 15 A CA 1.799 53.814 52.037 -0.037 0.000 0.623 15 A CB -0.988 18.029 19.000 0.028 0.000 0.818 15 A HN 0.562 nan 8.150 nan 0.000 0.443 16 E N 0.045 120.196 120.200 -0.082 0.000 2.058 16 E HA -0.190 4.205 4.350 0.075 0.000 0.194 16 E C 1.931 178.456 176.600 -0.124 0.000 0.997 16 E CA 1.377 57.728 56.400 -0.082 0.000 0.801 16 E CB -0.240 29.427 29.700 -0.056 0.000 0.746 16 E HN 0.634 nan 8.360 nan 0.000 0.450 17 L N 0.058 121.169 121.223 -0.185 0.000 2.093 17 L HA -0.063 4.322 4.340 0.075 0.000 0.208 17 L C 2.674 179.386 176.870 -0.263 0.000 1.085 17 L CA 1.000 55.707 54.840 -0.222 0.000 0.755 17 L CB -0.702 41.179 42.059 -0.296 0.000 0.904 17 L HN 0.305 nan 8.230 nan 0.000 0.435 18 G N 0.117 108.709 108.800 -0.347 0.000 2.422 18 G HA2 -0.346 3.659 3.960 0.075 0.000 0.218 18 G HA3 -0.346 3.659 3.960 0.075 0.000 0.218 18 G C 1.183 175.988 174.900 -0.158 0.000 1.146 18 G CA 1.154 46.085 45.100 -0.282 0.000 0.769 18 G HN 0.437 nan 8.290 nan 0.000 0.547 19 D N -0.169 120.155 120.400 -0.126 0.000 2.117 19 D HA -0.102 4.583 4.640 0.075 0.000 0.197 19 D C 2.594 178.851 176.300 -0.072 0.000 0.987 19 D CA 0.727 54.679 54.000 -0.080 0.000 0.829 19 D CB 0.054 40.816 40.800 -0.062 0.000 0.961 19 D HN 0.036 nan 8.370 nan 0.000 0.460 20 R N 0.348 120.800 120.500 -0.081 0.000 2.096 20 R HA -0.029 4.356 4.340 0.075 0.000 0.235 20 R C 2.289 178.552 176.300 -0.061 0.000 1.127 20 R CA 1.144 57.206 56.100 -0.063 0.000 0.968 20 R CB -1.040 29.223 30.300 -0.061 0.000 0.861 20 R HN 0.298 nan 8.270 nan 0.000 0.440 21 A N 1.142 123.912 122.820 -0.083 0.000 1.969 21 A HA -0.131 4.234 4.320 0.075 0.000 0.218 21 A C 2.266 179.818 177.584 -0.053 0.000 1.169 21 A CA 1.071 53.065 52.037 -0.071 0.000 0.635 21 A CB -0.293 18.649 19.000 -0.096 0.000 0.810 21 A HN 0.204 nan 8.150 nan 0.000 0.445 22 R N -0.835 119.632 120.500 -0.056 0.000 2.057 22 R HA -0.079 4.306 4.340 0.075 0.000 0.229 22 R C 2.452 178.734 176.300 -0.031 0.000 1.136 22 R CA 1.899 57.974 56.100 -0.041 0.000 0.952 22 R CB -0.519 29.756 30.300 -0.041 0.000 0.848 22 R HN 0.716 nan 8.270 nan 0.000 0.430 23 T N -2.321 112.214 114.554 -0.032 0.000 3.054 23 T HA 0.077 4.472 4.350 0.075 0.000 0.259 23 T C 0.501 175.189 174.700 -0.021 0.000 1.092 23 T CA -0.203 61.882 62.100 -0.024 0.000 1.121 23 T CB 0.024 68.877 68.868 -0.025 0.000 0.912 23 T HN 0.189 nan 8.240 nan 0.000 0.489 24 R N 1.551 122.037 120.500 -0.023 0.000 3.146 24 R HA -0.086 4.299 4.340 0.075 0.000 0.250 24 R C -2.497 173.796 176.300 -0.013 0.000 0.912 24 R CA 0.189 56.279 56.100 -0.016 0.000 0.633 24 R CB -1.810 28.483 30.300 -0.012 0.000 1.180 24 R HN 0.509 nan 8.270 nan 0.000 0.464 25 P HA 0.121 nan 4.420 nan 0.000 0.277 25 P C 0.576 177.872 177.300 -0.008 0.000 1.240 25 P CA 0.116 63.209 63.100 -0.012 0.000 0.798 25 P CB 1.034 32.724 31.700 -0.016 0.000 0.979 26 A N 1.601 124.418 122.820 -0.006 0.000 1.978 26 A HA -0.213 4.152 4.320 0.075 0.000 0.220 26 A C 1.782 179.365 177.584 -0.001 0.000 1.170 26 A CA 2.094 54.130 52.037 -0.002 0.000 0.636 26 A CB -1.259 17.740 19.000 -0.002 0.000 0.810 26 A HN 0.602 nan 8.150 nan 0.000 0.448 27 D N -0.894 119.502 120.400 -0.007 0.000 2.349 27 D HA 0.047 4.732 4.640 0.075 0.000 0.224 27 D C 0.562 176.855 176.300 -0.013 0.000 1.029 27 D CA 0.517 54.511 54.000 -0.010 0.000 0.879 27 D CB -0.034 40.755 40.800 -0.017 0.000 0.906 27 D HN 0.236 nan 8.370 nan 0.000 0.528 28 S N -0.779 114.917 115.700 -0.008 0.000 2.439 28 S HA 0.126 4.641 4.470 0.075 0.000 0.282 28 S C 1.305 175.914 174.600 0.017 0.000 1.170 28 S CA -0.426 57.771 58.200 -0.006 0.000 1.054 28 S CB 0.943 64.138 63.200 -0.010 0.000 0.956 28 S HN 0.115 nan 8.310 nan 0.000 0.490 29 T N 4.514 119.080 114.554 0.021 0.000 2.788 29 T HA -0.103 4.292 4.350 0.075 0.000 0.268 29 T C 1.869 176.631 174.700 0.104 0.000 1.044 29 T CA 2.043 64.185 62.100 0.070 0.000 1.139 29 T CB -0.422 68.467 68.868 0.035 0.000 0.867 29 T HN 0.727 nan 8.240 nan 0.000 0.454 30 T N 1.845 116.444 114.554 0.075 0.000 2.720 30 T HA -0.095 4.300 4.350 0.075 0.000 0.268 30 T C 2.156 176.869 174.700 0.022 0.000 1.037 30 T CA 0.956 63.065 62.100 0.016 0.000 1.144 30 T CB -0.522 68.315 68.868 -0.052 0.000 0.864 30 T HN 0.180 nan 8.240 nan 0.000 0.444 31 V N 1.752 121.678 119.914 0.019 0.000 2.255 31 V HA -0.205 3.960 4.120 0.075 0.000 0.247 31 V C 2.908 179.025 176.094 0.039 0.000 1.051 31 V CA 1.863 64.172 62.300 0.016 0.000 1.018 31 V CB -1.282 30.546 31.823 0.009 0.000 0.641 31 V HN 0.539 nan 8.190 nan 0.000 0.445 32 A N -0.120 122.735 122.820 0.059 0.000 1.902 32 A HA -0.132 4.233 4.320 0.075 0.000 0.217 32 A C 2.408 180.051 177.584 0.099 0.000 1.181 32 A CA 2.231 54.311 52.037 0.073 0.000 0.623 32 A CB -0.824 18.225 19.000 0.083 0.000 0.818 32 A HN 0.599 nan 8.150 nan 0.000 0.443 33 A N -0.374 122.533 122.820 0.145 0.000 1.902 33 A HA -0.015 4.350 4.320 0.075 0.000 0.217 33 A C 2.167 179.823 177.584 0.121 0.000 1.181 33 A CA 1.474 53.629 52.037 0.196 0.000 0.623 33 A CB -0.555 18.663 19.000 0.362 0.000 0.818 33 A HN 0.472 nan 8.150 nan 0.000 0.443 34 L N -0.559 120.709 121.223 0.075 0.000 2.093 34 L HA -0.150 4.235 4.340 0.075 0.000 0.208 34 L C 1.827 178.719 176.870 0.037 0.000 1.085 34 L CA 1.221 56.086 54.840 0.041 0.000 0.755 34 L CB -0.580 41.483 42.059 0.007 0.000 0.904 34 L HN 0.279 nan 8.230 nan 0.000 0.435 35 D N 0.085 120.508 120.400 0.038 0.000 2.219 35 D HA -0.112 4.573 4.640 0.075 0.000 0.205 35 D C 2.061 178.383 176.300 0.037 0.000 0.970 35 D CA 1.331 55.350 54.000 0.032 0.000 0.851 35 D CB -0.161 40.656 40.800 0.029 0.000 0.943 35 D HN 0.338 nan 8.370 nan 0.000 0.488 36 G N -0.669 108.161 108.800 0.051 0.000 2.712 36 G HA2 0.356 4.361 3.960 0.075 0.000 0.212 36 G HA3 0.356 4.361 3.960 0.075 0.000 0.212 36 G C 0.762 175.692 174.900 0.051 0.000 1.142 36 G CA 0.454 45.585 45.100 0.051 0.000 0.789 36 G HN 0.560 nan 8.290 nan 0.000 0.535 37 G N -1.580 107.252 108.800 0.053 0.000 2.663 37 G HA2 -0.035 3.970 3.960 0.075 0.000 0.686 37 G HA3 -0.035 3.970 3.960 0.075 0.000 0.686 37 G C 0.597 175.538 174.900 0.067 0.000 1.246 37 G CA -0.161 44.972 45.100 0.055 0.000 0.795 37 G HN 0.756 nan 8.290 nan 0.000 0.627 38 V N 1.233 121.188 119.914 0.068 0.000 2.515 38 V HA -0.151 4.014 4.120 0.075 0.000 0.250 38 V C 2.290 178.421 176.094 0.062 0.000 1.058 38 V CA 2.877 65.214 62.300 0.061 0.000 1.064 38 V CB -0.582 31.274 31.823 0.055 0.000 0.675 38 V HN 0.900 nan 8.190 nan 0.000 0.461 39 H N 0.339 119.409 119.070 -0.001 0.000 2.319 39 H HA -0.136 4.473 4.556 0.088 0.000 0.299 39 H C 2.191 177.502 175.328 -0.028 0.000 1.092 39 H CA 1.962 58.004 56.048 -0.011 0.000 1.302 39 H CB -0.034 29.722 29.762 -0.009 0.000 1.373 39 H HN 0.511 nan 8.280 nan 0.000 0.497 40 A N 0.993 123.857 122.820 0.074 0.000 1.969 40 A HA -0.074 4.291 4.320 0.075 0.000 0.218 40 A C 2.811 180.326 177.584 -0.116 0.000 1.169 40 A CA 0.950 52.979 52.037 -0.014 0.000 0.635 40 A CB -0.660 18.350 19.000 0.016 0.000 0.810 40 A HN 0.397 nan 8.150 nan 0.000 0.445 41 L N -0.885 120.298 121.223 -0.067 0.000 2.056 41 L HA -0.087 4.298 4.340 0.075 0.000 0.207 41 L C 2.850 179.651 176.870 -0.114 0.000 1.078 41 L CA 1.076 55.872 54.840 -0.074 0.000 0.749 41 L CB -0.926 41.161 42.059 0.048 0.000 0.901 41 L HN 0.472 nan 8.230 nan 0.000 0.433 42 G N 0.056 108.789 108.800 -0.112 0.000 2.418 42 G HA2 -0.299 3.706 3.960 0.075 0.000 0.217 42 G HA3 -0.299 3.706 3.960 0.075 0.000 0.217 42 G C 1.688 176.487 174.900 -0.169 0.000 1.158 42 G CA 0.847 45.870 45.100 -0.127 0.000 0.771 42 G HN 0.266 nan 8.290 nan 0.000 0.545 43 K N 0.202 120.467 120.400 -0.225 0.000 2.026 43 K HA -0.127 4.238 4.320 0.075 0.000 0.208 43 K C 2.471 178.945 176.600 -0.209 0.000 1.048 43 K CA 1.604 57.771 56.287 -0.201 0.000 0.929 43 K CB -0.115 32.274 32.500 -0.185 0.000 0.713 43 K HN 0.159 nan 8.250 nan 0.000 0.439 44 K N 0.880 121.091 120.400 -0.316 0.000 2.057 44 K HA -0.138 4.227 4.320 0.075 0.000 0.207 44 K C 1.963 178.333 176.600 -0.383 0.000 1.049 44 K CA 1.139 57.122 56.287 -0.506 0.000 0.931 44 K CB -0.438 31.440 32.500 -1.038 0.000 0.714 44 K HN 0.150 nan 8.250 nan 0.000 0.440 45 L N 0.278 121.361 121.223 -0.234 0.000 2.046 45 L HA -0.102 4.283 4.340 0.075 0.000 0.208 45 L C 2.047 178.902 176.870 -0.024 0.000 1.077 45 L CA 1.450 56.262 54.840 -0.048 0.000 0.747 45 L CB -0.623 41.447 42.059 0.018 0.000 0.896 45 L HN 0.292 nan 8.230 nan 0.000 0.432 46 L N -0.169 121.022 121.223 -0.052 0.000 2.017 46 L HA -0.221 4.164 4.340 0.075 0.000 0.208 46 L C 2.520 179.388 176.870 -0.003 0.000 1.073 46 L CA 2.175 57.003 54.840 -0.020 0.000 0.745 46 L CB -0.890 41.148 42.059 -0.036 0.000 0.894 46 L HN 0.571 nan 8.230 nan 0.000 0.432 47 E N -0.812 119.363 120.200 -0.042 0.000 2.070 47 E HA -0.287 4.108 4.350 0.075 0.000 0.197 47 E C 1.902 178.514 176.600 0.020 0.000 1.004 47 E CA 1.609 57.994 56.400 -0.024 0.000 0.805 47 E CB -0.102 29.554 29.700 -0.073 0.000 0.744 47 E HN 0.494 nan 8.360 nan 0.000 0.451 48 E N 0.113 120.325 120.200 0.020 0.000 2.106 48 E HA -0.122 4.273 4.350 0.075 0.000 0.192 48 E C 1.919 178.586 176.600 0.113 0.000 0.984 48 E CA 0.972 57.427 56.400 0.092 0.000 0.806 48 E CB -0.294 29.504 29.700 0.163 0.000 0.750 48 E HN 0.416 nan 8.360 nan 0.000 0.458 49 A N 0.771 123.649 122.820 0.097 0.000 1.933 49 A HA -0.106 4.259 4.320 0.075 0.000 0.218 49 A C 2.453 180.136 177.584 0.165 0.000 1.175 49 A CA 1.947 54.050 52.037 0.109 0.000 0.628 49 A CB -1.002 18.044 19.000 0.076 0.000 0.814 49 A HN 0.339 nan 8.150 nan 0.000 0.444 50 G N -0.538 108.357 108.800 0.159 0.000 2.418 50 G HA2 -0.192 3.813 3.960 0.075 0.000 0.217 50 G HA3 -0.192 3.813 3.960 0.075 0.000 0.217 50 G C 1.403 176.408 174.900 0.175 0.000 1.158 50 G CA 0.906 46.124 45.100 0.197 0.000 0.771 50 G HN 0.509 nan 8.290 nan 0.000 0.545 51 E N 0.394 120.670 120.200 0.127 0.000 2.077 51 E HA -0.098 4.297 4.350 0.075 0.000 0.193 51 E C 2.844 179.531 176.600 0.145 0.000 0.989 51 E CA 0.877 57.345 56.400 0.114 0.000 0.800 51 E CB -0.466 29.293 29.700 0.098 0.000 0.746 51 E HN 0.321 nan 8.360 nan 0.000 0.452 52 V N 0.682 120.693 119.914 0.162 0.000 2.343 52 V HA -0.222 3.943 4.120 0.075 0.000 0.247 52 V C 2.045 178.280 176.094 0.235 0.000 1.051 52 V CA 1.672 64.071 62.300 0.164 0.000 1.036 52 V CB -0.544 31.360 31.823 0.135 0.000 0.654 52 V HN 0.370 nan 8.190 nan 0.000 0.451 53 W N 0.583 121.909 121.300 0.044 0.000 2.355 53 W HA -0.137 4.517 4.660 -0.010 0.000 0.309 53 W C 2.224 178.777 176.519 0.057 0.000 1.206 53 W CA 1.484 58.852 57.345 0.039 0.000 1.284 53 W CB -0.924 28.558 29.460 0.036 0.000 1.145 53 W HN 0.184 nan 8.180 nan 0.000 0.502 54 L N 0.608 121.958 121.223 0.211 0.000 2.013 54 L HA -0.269 4.116 4.340 0.075 0.000 0.212 54 L C 2.688 179.659 176.870 0.168 0.000 1.073 54 L CA 2.013 56.925 54.840 0.120 0.000 0.753 54 L CB -1.277 40.821 42.059 0.065 0.000 0.890 54 L HN -0.003 nan 8.230 nan 0.000 0.432 55 A N -0.511 122.398 122.820 0.150 0.000 1.930 55 A HA -0.116 4.249 4.320 0.075 0.000 0.217 55 A C 2.483 180.134 177.584 0.112 0.000 1.175 55 A CA 1.519 53.630 52.037 0.123 0.000 0.627 55 A CB -0.669 18.393 19.000 0.104 0.000 0.815 55 A HN 0.421 nan 8.150 nan 0.000 0.443 56 A N -0.380 122.523 122.820 0.139 0.000 1.933 56 A HA -0.139 4.227 4.320 0.075 0.000 0.218 56 A C 1.959 179.580 177.584 0.063 0.000 1.175 56 A CA 1.581 53.685 52.037 0.112 0.000 0.628 56 A CB -0.329 18.760 19.000 0.147 0.000 0.814 56 A HN 0.529 nan 8.150 nan 0.000 0.444 57 E N -1.369 118.854 120.200 0.038 0.000 2.170 57 E HA -0.058 4.337 4.350 0.075 0.000 0.191 57 E C 0.899 177.223 176.600 -0.459 0.000 0.981 57 E CA 0.926 57.186 56.400 -0.232 0.000 0.830 57 E CB -0.056 29.426 29.700 -0.365 0.000 0.775 57 E HN 0.787 nan 8.360 nan 0.000 0.470 58 H N -1.058 118.033 119.070 0.035 0.000 3.535 58 H HA 0.268 4.866 4.556 0.070 0.000 0.260 58 H C 0.250 175.590 175.328 0.018 0.000 1.173 58 H CA 0.026 56.083 56.048 0.015 0.000 1.168 58 H CB 1.484 31.242 29.762 -0.008 0.000 1.568 58 H HN -0.026 nan 8.280 nan 0.000 0.602 59 E N 1.207 121.476 120.200 0.116 0.000 2.355 59 E HA 0.284 4.679 4.350 0.075 0.000 0.261 59 E C 0.247 176.882 176.600 0.057 0.000 0.943 59 E CA -0.622 55.828 56.400 0.084 0.000 0.806 59 E CB 1.718 31.467 29.700 0.080 0.000 1.286 59 E HN 0.107 nan 8.360 nan 0.000 0.424 60 S N 0.239 115.967 115.700 0.047 0.000 2.589 60 S HA 0.069 4.584 4.470 0.075 0.000 0.265 60 S C 0.884 175.506 174.600 0.037 0.000 1.342 60 S CA -0.336 57.886 58.200 0.037 0.000 1.005 60 S CB 0.475 63.694 63.200 0.031 0.000 0.909 60 S HN 0.365 nan 8.310 nan 0.000 0.555 61 N N 1.343 120.061 118.700 0.030 0.000 2.094 61 N HA -0.140 4.645 4.740 0.075 0.000 0.191 61 N C 1.295 176.824 175.510 0.032 0.000 1.023 61 N CA 1.804 54.872 53.050 0.030 0.000 0.857 61 N CB -0.768 37.733 38.487 0.024 0.000 1.013 61 N HN 0.895 nan 8.380 nan 0.000 0.426 62 D N -0.201 120.217 120.400 0.029 0.000 2.117 62 D HA -0.018 4.667 4.640 0.075 0.000 0.197 62 D C 1.754 178.074 176.300 0.034 0.000 0.987 62 D CA 1.376 55.393 54.000 0.028 0.000 0.829 62 D CB -0.159 40.655 40.800 0.023 0.000 0.961 62 D HN 0.264 nan 8.370 nan 0.000 0.460 63 A N -0.034 122.809 122.820 0.038 0.000 1.902 63 A HA -0.097 4.268 4.320 0.075 0.000 0.217 63 A C 2.136 179.753 177.584 0.055 0.000 1.181 63 A CA 1.326 53.390 52.037 0.045 0.000 0.623 63 A CB -0.888 18.140 19.000 0.047 0.000 0.818 63 A HN 0.396 nan 8.150 nan 0.000 0.443 64 L N -0.210 121.047 121.223 0.057 0.000 2.046 64 L HA -0.036 4.349 4.340 0.075 0.000 0.208 64 L C 2.651 179.559 176.870 0.063 0.000 1.077 64 L CA 2.180 57.059 54.840 0.065 0.000 0.747 64 L CB -0.843 41.252 42.059 0.060 0.000 0.896 64 L HN 0.335 nan 8.230 nan 0.000 0.432 65 A N -0.670 122.181 122.820 0.052 0.000 1.908 65 A HA -0.264 4.101 4.320 0.075 0.000 0.218 65 A C 2.231 179.848 177.584 0.054 0.000 1.181 65 A CA 1.772 53.839 52.037 0.051 0.000 0.627 65 A CB -0.750 18.274 19.000 0.040 0.000 0.818 65 A HN 0.576 nan 8.150 nan 0.000 0.445 66 E N 0.340 120.569 120.200 0.049 0.000 2.038 66 E HA -0.202 4.193 4.350 0.075 0.000 0.195 66 E C 1.871 178.512 176.600 0.068 0.000 1.000 66 E CA 1.841 58.269 56.400 0.048 0.000 0.803 66 E CB -0.233 29.491 29.700 0.040 0.000 0.750 66 E HN 0.544 nan 8.360 nan 0.000 0.448 67 E N 0.222 120.470 120.200 0.081 0.000 2.106 67 E HA -0.116 4.279 4.350 0.075 0.000 0.192 67 E C 2.406 179.079 176.600 0.122 0.000 0.984 67 E CA 0.922 57.386 56.400 0.106 0.000 0.806 67 E CB -0.324 29.440 29.700 0.106 0.000 0.750 67 E HN 0.445 nan 8.360 nan 0.000 0.458 68 I N 1.699 122.332 120.570 0.106 0.000 2.226 68 I HA -0.290 3.925 4.170 0.075 0.000 0.245 68 I C 2.604 178.797 176.117 0.127 0.000 1.100 68 I CA 1.478 62.846 61.300 0.113 0.000 1.374 68 I CB -0.410 37.645 38.000 0.092 0.000 1.057 68 I HN 0.093 nan 8.210 nan 0.000 0.413 69 S N 0.302 116.064 115.700 0.104 0.000 2.382 69 S HA -0.233 4.282 4.470 0.075 0.000 0.228 69 S C 1.965 176.634 174.600 0.116 0.000 1.027 69 S CA 0.937 59.194 58.200 0.095 0.000 0.991 69 S CB -0.342 62.889 63.200 0.052 0.000 0.823 69 S HN 0.420 nan 8.310 nan 0.000 0.469 70 Q N 0.555 120.436 119.800 0.135 0.000 2.123 70 Q HA 0.094 4.479 4.340 0.075 0.000 0.199 70 Q C 2.263 178.474 176.000 0.351 0.000 0.966 70 Q CA 0.997 56.925 55.803 0.207 0.000 0.845 70 Q CB -0.697 28.184 28.738 0.239 0.000 0.907 70 Q HN 0.575 nan 8.270 nan 0.000 0.439 71 L N 0.706 122.103 121.223 0.290 0.000 2.012 71 L HA -0.165 4.220 4.340 0.075 0.000 0.210 71 L C 2.147 179.178 176.870 0.268 0.000 1.073 71 L CA 1.492 56.505 54.840 0.288 0.000 0.748 71 L CB -0.600 41.578 42.059 0.198 0.000 0.891 71 L HN 0.136 nan 8.230 nan 0.000 0.431 72 L N -1.935 119.427 121.223 0.231 0.000 2.046 72 L HA -0.257 4.128 4.340 0.075 0.000 0.208 72 L C 2.524 179.479 176.870 0.141 0.000 1.077 72 L CA 1.737 56.723 54.840 0.242 0.000 0.747 72 L CB -0.931 41.288 42.059 0.266 0.000 0.896 72 L HN 0.376 nan 8.230 nan 0.000 0.432 73 Y N -0.104 120.173 120.300 -0.038 0.000 2.097 73 Y HA -0.310 4.282 4.550 0.071 0.000 0.282 73 Y C 2.256 178.039 175.900 -0.194 0.000 1.152 73 Y CA 1.789 59.763 58.100 -0.210 0.000 1.136 73 Y CB -0.517 37.722 38.460 -0.369 0.000 0.975 73 Y HN 0.038 nan 8.280 nan 0.000 0.498 74 W N 0.118 121.413 121.300 -0.009 0.000 2.402 74 W HA -0.141 4.574 4.660 0.090 0.000 0.286 74 W C 2.502 178.975 176.519 -0.076 0.000 1.221 74 W CA 1.502 58.788 57.345 -0.098 0.000 1.257 74 W CB -0.600 28.896 29.460 0.060 0.000 1.120 74 W HN -0.041 nan 8.180 nan 0.000 0.551 75 T N 0.159 114.833 114.554 0.200 0.000 2.746 75 T HA -0.253 4.142 4.350 0.075 0.000 0.267 75 T C 1.623 176.399 174.700 0.126 0.000 1.039 75 T CA 1.599 63.801 62.100 0.170 0.000 1.142 75 T CB -0.341 68.655 68.868 0.215 0.000 0.866 75 T HN 0.262 nan 8.240 nan 0.000 0.444 76 Q N 0.214 120.045 119.800 0.051 0.000 2.084 76 Q HA -0.061 4.324 4.340 0.075 0.000 0.202 76 Q C 2.594 178.581 176.000 -0.022 0.000 0.978 76 Q CA 1.103 56.949 55.803 0.072 0.000 0.844 76 Q CB -0.374 28.337 28.738 -0.043 0.000 0.898 76 Q HN 0.364 nan 8.270 nan 0.000 0.426 77 V N 1.074 120.856 119.914 -0.219 0.000 2.343 77 V HA -0.189 3.977 4.120 0.075 0.000 0.247 77 V C 1.502 177.593 176.094 -0.005 0.000 1.051 77 V CA 0.777 62.963 62.300 -0.190 0.000 1.036 77 V CB -0.541 31.111 31.823 -0.285 0.000 0.654 77 V HN 0.250 nan 8.190 nan 0.000 0.451 81 S N 1.396 117.106 115.700 0.018 0.000 2.370 81 S HA -0.104 4.411 4.470 0.075 0.000 0.226 81 S C 1.902 176.520 174.600 0.030 0.000 1.033 81 S CA 1.600 59.814 58.200 0.024 0.000 1.011 81 S CB -0.025 63.198 63.200 0.038 0.000 0.852 81 S HN 0.214 nan 8.310 nan 0.000 0.457 82 R N 0.073 120.596 120.500 0.040 0.000 2.317 82 R HA 0.196 4.581 4.340 0.075 0.000 0.208 82 R C 1.459 177.781 176.300 0.037 0.000 0.914 82 R CA 0.705 56.827 56.100 0.037 0.000 1.060 82 R CB -0.472 29.851 30.300 0.038 0.000 1.015 82 R HN 0.580 nan 8.270 nan 0.000 0.498 83 G N 1.394 110.220 108.800 0.044 0.000 2.149 83 G HA2 -0.243 3.762 3.960 0.075 0.000 0.235 83 G HA3 -0.243 3.762 3.960 0.075 0.000 0.235 83 G C 0.011 174.946 174.900 0.059 0.000 1.018 83 G CA -0.106 45.021 45.100 0.045 0.000 0.728 83 G HN 0.195 nan 8.290 nan 0.000 0.508 84 L N 1.336 122.607 121.223 0.079 0.000 2.350 84 L HA 0.578 4.963 4.340 0.075 0.000 0.275 84 L C 1.304 178.235 176.870 0.102 0.000 1.099 84 L CA -0.094 54.783 54.840 0.061 0.000 0.808 84 L CB 1.423 43.504 42.059 0.037 0.000 1.149 84 L HN 0.444 nan 8.230 nan 0.000 0.442 85 S N 1.958 117.667 115.700 0.015 0.000 2.687 85 S HA 0.401 4.916 4.470 0.075 0.000 0.283 85 S C 1.061 175.472 174.600 -0.316 0.000 1.170 85 S CA -0.895 57.282 58.200 -0.039 0.000 1.008 85 S CB 1.323 64.510 63.200 -0.023 0.000 1.026 85 S HN 0.568 nan 8.310 nan 0.000 0.541 86 L N 0.411 121.288 121.223 -0.576 0.000 2.042 86 L HA -0.151 4.235 4.340 0.075 0.000 0.210 86 L C 2.090 178.554 176.870 -0.677 0.000 1.076 86 L CA 1.629 55.948 54.840 -0.869 0.000 0.749 86 L CB -0.716 40.797 42.059 -0.911 0.000 0.893 86 L HN 0.666 nan 8.230 nan 0.000 0.432 87 D N -0.112 120.087 120.400 -0.334 0.000 2.149 87 D HA -0.187 4.498 4.640 0.075 0.000 0.198 87 D C 1.812 178.056 176.300 -0.093 0.000 0.990 87 D CA 1.121 55.038 54.000 -0.138 0.000 0.839 87 D CB -0.269 40.498 40.800 -0.055 0.000 0.948 87 D HN 0.292 nan 8.370 nan 0.000 0.460 88 D N -0.183 120.152 120.400 -0.110 0.000 2.123 88 D HA -0.109 4.576 4.640 0.075 0.000 0.196 88 D C 2.191 178.458 176.300 -0.057 0.000 0.992 88 D CA 0.576 54.538 54.000 -0.064 0.000 0.833 88 D CB -0.091 40.677 40.800 -0.054 0.000 0.954 88 D HN 0.128 nan 8.370 nan 0.000 0.455 89 V N 0.359 120.209 119.914 -0.107 0.000 2.446 89 V HA -0.178 3.987 4.120 0.075 0.000 0.244 89 V C 2.126 178.265 176.094 0.074 0.000 1.039 89 V CA 0.902 63.172 62.300 -0.049 0.000 1.045 89 V CB -0.523 31.238 31.823 -0.102 0.000 0.681 89 V HN 0.117 nan 8.190 nan 0.000 0.459 90 Y N 0.925 121.159 120.300 -0.110 0.000 2.333 90 Y HA -0.067 4.527 4.550 0.073 0.000 0.290 90 Y C 2.588 178.442 175.900 -0.076 0.000 1.144 90 Y CA 0.641 58.677 58.100 -0.107 0.000 1.228 90 Y CB -0.764 37.635 38.460 -0.103 0.000 0.985 90 Y HN 0.219 nan 8.280 nan 0.000 0.542 91 R N 0.295 120.854 120.500 0.098 0.000 2.241 91 R HA -0.121 4.264 4.340 0.075 0.000 0.224 91 R C 1.475 177.786 176.300 0.018 0.000 1.101 91 R CA 0.935 57.060 56.100 0.041 0.000 0.995 91 R CB -0.062 30.251 30.300 0.022 0.000 0.870 91 R HN 0.323 nan 8.270 nan 0.000 0.463 92 K N -0.170 120.241 120.400 0.018 0.000 2.358 92 K HA 0.178 4.543 4.320 0.075 0.000 0.197 92 K C 0.396 176.988 176.600 -0.014 0.000 1.025 92 K CA 0.023 56.310 56.287 -0.000 0.000 1.104 92 K CB 0.526 33.025 32.500 -0.002 0.000 0.855 92 K HN 0.045 nan 8.250 nan 0.000 0.531 93 L N 0.000 121.210 121.223 -0.021 0.000 2.949 93 L HA 0.000 4.385 4.340 0.075 0.000 0.249 93 L CA 0.000 54.806 54.840 -0.056 0.000 0.813 93 L CB 0.000 41.998 42.059 -0.101 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502