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 1yu5_1_X DATA FIRST_RESID 10 DATA SEQUENCE PTKLETFPLD VLVNTAAEDL PRGVDPSRKE NHLSDEDFKA VFGMTRSAFA DATA SEQUENCE NLPLWKQQNL KKEKGLF 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.307 177.300 0.011 0.000 1.155 10 P CA 0.000 63.110 63.100 0.016 0.000 0.800 10 P CB 0.000 31.712 31.700 0.020 0.000 0.726 11 T N -1.039 113.518 114.554 0.004 0.000 3.081 11 T HA 0.195 4.550 4.350 0.008 0.000 0.250 11 T C 0.554 175.253 174.700 -0.002 0.000 1.100 11 T CA 0.759 62.859 62.100 -0.000 0.000 1.038 11 T CB -0.034 68.831 68.868 -0.005 0.000 0.962 11 T HN 0.649 nan 8.240 nan 0.000 0.516 12 K N 0.049 120.450 120.400 0.002 0.000 2.617 12 K HA 0.488 4.813 4.320 0.008 0.000 0.293 12 K C -1.516 175.094 176.600 0.017 0.000 1.034 12 K CA -1.075 55.211 56.287 -0.002 0.000 0.884 12 K CB 0.558 33.047 32.500 -0.018 0.000 1.541 12 K HN -0.104 nan 8.250 nan 0.000 0.409 13 L N 1.888 123.121 121.223 0.016 0.000 2.453 13 L HA 0.150 4.495 4.340 0.008 0.000 0.272 13 L C 0.209 177.131 176.870 0.087 0.000 1.182 13 L CA -0.129 54.757 54.840 0.076 0.000 0.858 13 L CB 0.315 42.367 42.059 -0.013 0.000 1.120 13 L HN 0.583 nan 8.230 nan 0.000 0.474 14 E N 1.315 121.626 120.200 0.184 0.000 2.354 14 E HA 0.195 4.550 4.350 0.008 0.000 0.269 14 E C -0.174 176.443 176.600 0.027 0.000 1.036 14 E CA -0.257 56.162 56.400 0.032 0.000 0.876 14 E CB 0.978 30.694 29.700 0.026 0.000 1.009 14 E HN 0.608 nan 8.360 nan 0.000 0.416 15 T N -0.464 113.908 114.554 -0.303 0.000 2.918 15 T HA 0.689 5.043 4.350 0.008 0.000 0.286 15 T C -0.622 173.681 174.700 -0.661 0.000 1.026 15 T CA -0.761 61.213 62.100 -0.209 0.000 1.031 15 T CB 0.668 69.484 68.868 -0.085 0.000 1.046 15 T HN 0.270 nan 8.240 nan 0.000 0.479 16 F N -0.202 119.799 119.950 0.085 0.000 2.626 16 F HA 0.597 5.130 4.527 0.010 0.000 0.311 16 F C -2.609 173.220 175.800 0.048 0.000 1.088 16 F CA -2.599 55.432 58.000 0.053 0.000 0.949 16 F CB 1.393 40.416 39.000 0.039 0.000 1.322 16 F HN 0.384 nan 8.300 nan 0.000 0.461 17 P HA 0.036 nan 4.420 nan 0.000 0.267 17 P C 0.753 178.122 177.300 0.115 0.000 1.200 17 P CA -0.107 63.065 63.100 0.121 0.000 0.772 17 P CB 0.655 32.410 31.700 0.092 0.000 0.855 18 L N 3.045 124.311 121.223 0.071 0.000 2.013 18 L HA -0.234 4.111 4.340 0.008 0.000 0.212 18 L C 1.709 178.598 176.870 0.032 0.000 1.073 18 L CA 2.170 57.036 54.840 0.044 0.000 0.753 18 L CB -1.230 40.829 42.059 -0.000 0.000 0.890 18 L HN 0.325 nan 8.230 nan 0.000 0.432 19 D N -1.379 119.037 120.400 0.026 0.000 2.178 19 D HA -0.164 4.481 4.640 0.008 0.000 0.201 19 D C 2.111 178.422 176.300 0.019 0.000 0.980 19 D CA 1.268 55.277 54.000 0.016 0.000 0.842 19 D CB 0.066 40.873 40.800 0.013 0.000 0.948 19 D HN 0.258 nan 8.370 nan 0.000 0.472 20 V N 0.218 120.154 119.914 0.037 0.000 2.358 20 V HA -0.171 3.954 4.120 0.008 0.000 0.246 20 V C 2.519 178.606 176.094 -0.012 0.000 1.047 20 V CA 1.068 63.379 62.300 0.018 0.000 1.035 20 V CB -0.358 31.498 31.823 0.054 0.000 0.658 20 V HN 0.304 nan 8.190 nan 0.000 0.452 21 L N -0.619 120.616 121.223 0.020 0.000 2.141 21 L HA -0.109 4.236 4.340 0.008 0.000 0.209 21 L C 2.368 179.240 176.870 0.005 0.000 1.094 21 L CA 0.940 55.784 54.840 0.006 0.000 0.763 21 L CB -0.513 41.590 42.059 0.073 0.000 0.908 21 L HN 0.209 nan 8.230 nan 0.000 0.437 22 V N -0.952 118.969 119.914 0.011 0.000 2.407 22 V HA -0.094 4.031 4.120 0.008 0.000 0.245 22 V C 0.831 176.927 176.094 0.002 0.000 1.041 22 V CA 1.165 63.471 62.300 0.010 0.000 1.040 22 V CB -0.295 31.530 31.823 0.002 0.000 0.671 22 V HN 0.446 nan 8.190 nan 0.000 0.455 23 N N 1.140 119.838 118.700 -0.004 0.000 3.040 23 N HA 0.294 5.038 4.740 0.008 0.000 0.305 23 N C -0.590 174.910 175.510 -0.017 0.000 1.611 23 N CA 0.203 53.248 53.050 -0.007 0.000 1.049 23 N CB 1.187 39.672 38.487 -0.004 0.000 1.342 23 N HN 0.325 nan 8.380 nan 0.000 0.497 24 T N -0.212 114.326 114.554 -0.026 0.000 2.993 24 T HA 0.457 4.812 4.350 0.008 0.000 0.312 24 T C -0.187 174.490 174.700 -0.039 0.000 1.115 24 T CA -0.589 61.486 62.100 -0.040 0.000 1.027 24 T CB 2.253 71.079 68.868 -0.070 0.000 1.116 24 T HN 0.291 nan 8.240 nan 0.000 0.464 25 A N 1.683 124.482 122.820 -0.035 0.000 2.445 25 A HA 0.651 4.976 4.320 0.008 0.000 0.242 25 A C 1.718 179.275 177.584 -0.046 0.000 1.075 25 A CA 0.217 52.235 52.037 -0.031 0.000 0.777 25 A CB -0.192 18.794 19.000 -0.025 0.000 1.013 25 A HN 1.161 nan 8.150 nan 0.000 0.493 26 A N 1.283 124.078 122.820 -0.042 0.000 1.903 26 A HA -0.224 4.101 4.320 0.008 0.000 0.219 26 A C 1.896 179.446 177.584 -0.058 0.000 1.191 26 A CA 2.031 54.036 52.037 -0.053 0.000 0.638 26 A CB -0.633 18.341 19.000 -0.043 0.000 0.823 26 A HN 0.958 nan 8.150 nan 0.000 0.451 27 E N -0.311 119.863 120.200 -0.045 0.000 2.204 27 E HA -0.204 4.151 4.350 0.008 0.000 0.195 27 E C 0.287 176.856 176.600 -0.051 0.000 0.990 27 E CA 1.422 57.796 56.400 -0.042 0.000 0.821 27 E CB -0.493 29.189 29.700 -0.030 0.000 0.750 27 E HN 0.590 nan 8.360 nan 0.000 0.477 28 D N 0.675 121.041 120.400 -0.057 0.000 2.339 28 D HA 0.093 4.738 4.640 0.008 0.000 0.217 28 D C 0.393 176.633 176.300 -0.100 0.000 1.050 28 D CA -0.216 53.746 54.000 -0.064 0.000 0.856 28 D CB 0.041 40.810 40.800 -0.052 0.000 0.922 28 D HN 0.105 nan 8.370 nan 0.000 0.518 29 L N 2.111 123.261 121.223 -0.121 0.000 2.490 29 L HA 0.161 4.505 4.340 0.008 0.000 0.274 29 L C -2.075 174.658 176.870 -0.228 0.000 1.201 29 L CA -0.971 53.755 54.840 -0.191 0.000 0.869 29 L CB 0.166 42.118 42.059 -0.178 0.000 1.123 29 L HN -0.233 nan 8.230 nan 0.000 0.484 30 P HA 0.042 nan 4.420 nan 0.000 0.267 30 P C -0.054 177.112 177.300 -0.223 0.000 1.200 30 P CA -0.084 62.820 63.100 -0.326 0.000 0.772 30 P CB 0.368 31.641 31.700 -0.711 0.000 0.855 31 R N 1.964 122.406 120.500 -0.098 0.000 2.159 31 R HA -0.084 4.261 4.340 0.008 0.000 0.237 31 R C 1.658 177.928 176.300 -0.051 0.000 1.131 31 R CA 1.826 57.890 56.100 -0.061 0.000 0.982 31 R CB -1.345 28.944 30.300 -0.018 0.000 0.868 31 R HN 0.527 nan 8.270 nan 0.000 0.453 32 G N 1.101 109.901 108.800 -0.000 0.000 2.956 32 G HA2 0.156 4.121 3.960 0.008 0.000 0.207 32 G HA3 0.156 4.121 3.960 0.008 0.000 0.207 32 G C -0.078 174.739 174.900 -0.137 0.000 1.162 32 G CA -0.212 44.922 45.100 0.056 0.000 0.796 32 G HN 0.110 nan 8.290 nan 0.000 0.527 33 V N 1.006 120.715 119.914 -0.342 0.000 2.398 33 V HA 0.209 4.334 4.120 0.008 0.000 0.286 33 V C -0.673 175.200 176.094 -0.369 0.000 1.026 33 V CA -1.238 60.639 62.300 -0.706 0.000 0.868 33 V CB 1.850 33.350 31.823 -0.538 0.000 0.982 33 V HN 0.135 nan 8.190 nan 0.000 0.443 34 D N 8.030 128.292 120.400 -0.230 0.000 2.338 34 D HA 0.163 4.808 4.640 0.008 0.000 0.255 34 D C -1.085 175.214 176.300 -0.001 0.000 1.237 34 D CA -1.940 52.072 54.000 0.021 0.000 0.883 34 D CB 1.820 42.739 40.800 0.199 0.000 1.087 34 D HN 0.266 nan 8.370 nan 0.000 0.485 35 P HA -0.097 nan 4.420 nan 0.000 0.221 35 P C 0.783 178.041 177.300 -0.069 0.000 1.145 35 P CA 0.585 63.645 63.100 -0.067 0.000 0.795 35 P CB 0.421 32.068 31.700 -0.089 0.000 0.775 36 S N -0.846 114.827 115.700 -0.045 0.000 2.548 36 S HA 0.133 4.608 4.470 0.008 0.000 0.215 36 S C 1.070 175.686 174.600 0.027 0.000 0.976 36 S CA 0.144 58.308 58.200 -0.061 0.000 0.908 36 S CB 0.004 63.177 63.200 -0.044 0.000 0.781 36 S HN 0.086 nan 8.310 nan 0.000 0.519 37 R N 0.811 121.365 120.500 0.091 0.000 2.718 37 R HA 0.302 4.647 4.340 0.008 0.000 0.307 37 R C 0.215 176.654 176.300 0.232 0.000 1.244 37 R CA -0.179 56.012 56.100 0.151 0.000 1.348 37 R CB -0.018 30.362 30.300 0.133 0.000 1.304 37 R HN 0.194 nan 8.270 nan 0.000 0.663 38 K N 1.113 121.637 120.400 0.206 0.000 2.152 38 K HA -0.191 4.134 4.320 0.008 0.000 0.206 38 K C 1.698 178.467 176.600 0.281 0.000 1.048 38 K CA 1.631 58.070 56.287 0.253 0.000 0.933 38 K CB 0.330 32.922 32.500 0.154 0.000 0.721 38 K HN 0.297 nan 8.250 nan 0.000 0.447 39 E N 1.139 121.485 120.200 0.243 0.000 2.209 39 E HA -0.225 4.130 4.350 0.008 0.000 0.196 39 E C 1.042 177.785 176.600 0.238 0.000 0.993 39 E CA 1.251 57.815 56.400 0.274 0.000 0.819 39 E CB -0.370 29.394 29.700 0.106 0.000 0.745 39 E HN 0.223 nan 8.360 nan 0.000 0.477 40 N N 0.705 119.451 118.700 0.077 0.000 2.453 40 N HA -0.087 4.658 4.740 0.008 0.000 0.183 40 N C 0.930 176.245 175.510 -0.323 0.000 1.041 40 N CA 0.798 53.750 53.050 -0.164 0.000 0.900 40 N CB -0.240 38.069 38.487 -0.296 0.000 0.961 40 N HN 0.447 nan 8.380 nan 0.000 0.443 41 H N -0.626 118.535 119.070 0.152 0.000 2.549 41 H HA 0.250 4.811 4.556 0.008 0.000 0.279 41 H C 0.290 175.729 175.328 0.184 0.000 1.018 41 H CA -0.172 55.984 56.048 0.181 0.000 1.175 41 H CB 0.932 30.855 29.762 0.269 0.000 1.485 41 H HN 0.082 nan 8.280 nan 0.000 0.543 42 L N 1.808 123.168 121.223 0.229 0.000 2.399 42 L HA 0.135 4.480 4.340 0.008 0.000 0.266 42 L C 1.012 177.965 176.870 0.138 0.000 1.114 42 L CA -0.578 54.384 54.840 0.204 0.000 0.804 42 L CB 1.178 43.388 42.059 0.253 0.000 1.146 42 L HN 0.144 nan 8.230 nan 0.000 0.451 43 S N -0.176 115.584 115.700 0.100 0.000 2.596 43 S HA 0.018 4.493 4.470 0.008 0.000 0.260 43 S C 0.562 175.217 174.600 0.090 0.000 1.336 43 S CA -0.637 57.598 58.200 0.058 0.000 0.993 43 S CB 0.802 64.024 63.200 0.037 0.000 0.923 43 S HN 0.595 nan 8.310 nan 0.000 0.567 44 D N 1.216 121.646 120.400 0.049 0.000 2.144 44 D HA -0.076 4.569 4.640 0.008 0.000 0.199 44 D C 1.847 178.213 176.300 0.111 0.000 0.984 44 D CA 1.660 55.697 54.000 0.060 0.000 0.834 44 D CB -0.418 40.387 40.800 0.009 0.000 0.955 44 D HN 0.759 nan 8.370 nan 0.000 0.465 45 E N 0.635 120.879 120.200 0.073 0.000 2.077 45 E HA -0.126 4.229 4.350 0.008 0.000 0.193 45 E C 1.648 178.292 176.600 0.073 0.000 0.989 45 E CA 0.993 57.431 56.400 0.063 0.000 0.800 45 E CB -0.083 29.638 29.700 0.035 0.000 0.746 45 E HN 0.190 nan 8.360 nan 0.000 0.452 46 D N -0.321 120.126 120.400 0.079 0.000 2.144 46 D HA -0.107 4.538 4.640 0.008 0.000 0.200 46 D C 1.577 177.920 176.300 0.072 0.000 0.978 46 D CA 0.540 54.571 54.000 0.053 0.000 0.833 46 D CB -0.241 40.591 40.800 0.054 0.000 0.961 46 D HN 0.101 nan 8.370 nan 0.000 0.470 47 F N 1.739 121.712 119.950 0.038 0.000 2.134 47 F HA -0.177 4.355 4.527 0.008 0.000 0.299 47 F C 2.258 178.119 175.800 0.102 0.000 1.097 47 F CA 1.465 59.531 58.000 0.110 0.000 1.264 47 F CB 0.124 39.170 39.000 0.077 0.000 1.001 47 F HN -0.201 nan 8.300 nan 0.000 0.479 48 K N 0.279 120.852 120.400 0.289 0.000 2.057 48 K HA -0.163 4.162 4.320 0.008 0.000 0.207 48 K C 2.205 178.824 176.600 0.032 0.000 1.049 48 K CA 1.237 57.633 56.287 0.182 0.000 0.931 48 K CB -0.416 32.170 32.500 0.143 0.000 0.714 48 K HN 0.311 nan 8.250 nan 0.000 0.440 49 A N 0.537 123.350 122.820 -0.012 0.000 1.902 49 A HA -0.097 4.228 4.320 0.008 0.000 0.217 49 A C 2.211 179.693 177.584 -0.170 0.000 1.181 49 A CA 1.610 53.606 52.037 -0.068 0.000 0.623 49 A CB -0.517 18.449 19.000 -0.057 0.000 0.818 49 A HN 0.184 nan 8.150 nan 0.000 0.443 50 V N -1.822 117.910 119.914 -0.303 0.000 2.323 50 V HA -0.133 3.992 4.120 0.008 0.000 0.244 50 V C 2.132 177.765 176.094 -0.768 0.000 1.041 50 V CA 1.865 63.807 62.300 -0.596 0.000 1.025 50 V CB -0.751 30.545 31.823 -0.878 0.000 0.656 50 V HN 0.564 nan 8.190 nan 0.000 0.451 51 F N 0.078 119.778 119.950 -0.417 0.000 2.582 51 F HA 0.439 4.970 4.527 0.007 0.000 0.290 51 F C 1.993 177.701 175.800 -0.154 0.000 1.115 51 F CA 0.702 58.471 58.000 -0.386 0.000 1.445 51 F CB -0.437 38.071 39.000 -0.820 0.000 1.126 51 F HN 0.248 nan 8.300 nan 0.000 0.574 52 G N 1.400 110.226 108.800 0.044 0.000 2.155 52 G HA2 -0.306 3.659 3.960 0.008 0.000 0.257 52 G HA3 -0.306 3.659 3.960 0.008 0.000 0.257 52 G C 0.182 175.158 174.900 0.127 0.000 0.983 52 G CA 0.674 45.817 45.100 0.072 0.000 0.676 52 G HN 0.412 nan 8.290 nan 0.000 0.528 53 M N -1.599 118.123 119.600 0.204 0.000 2.664 53 M HA 0.746 5.231 4.480 0.008 0.000 0.279 53 M C 0.296 176.782 176.300 0.311 0.000 1.275 53 M CA -0.377 55.054 55.300 0.219 0.000 0.829 53 M CB 1.128 33.861 32.600 0.221 0.000 1.727 53 M HN 0.529 nan 8.290 nan 0.000 0.459 54 T N -1.366 113.314 114.554 0.209 0.000 2.813 54 T HA 0.363 4.718 4.350 0.008 0.000 0.297 54 T C 0.802 175.585 174.700 0.139 0.000 1.036 54 T CA -0.365 61.821 62.100 0.144 0.000 1.044 54 T CB 1.006 69.904 68.868 0.050 0.000 0.993 54 T HN 0.825 nan 8.240 nan 0.000 0.535 55 R N 0.424 120.807 120.500 -0.196 0.000 2.096 55 R HA -0.081 4.264 4.340 0.008 0.000 0.235 55 R C 2.870 179.123 176.300 -0.077 0.000 1.127 55 R CA 1.415 57.256 56.100 -0.433 0.000 0.968 55 R CB -0.685 29.208 30.300 -0.679 0.000 0.861 55 R HN 0.762 nan 8.270 nan 0.000 0.440 56 S N 0.460 116.126 115.700 -0.057 0.000 2.383 56 S HA -0.104 4.371 4.470 0.008 0.000 0.227 56 S C 2.065 176.675 174.600 0.018 0.000 1.026 56 S CA 1.115 59.301 58.200 -0.023 0.000 0.981 56 S CB -0.064 63.118 63.200 -0.030 0.000 0.818 56 S HN 0.424 nan 8.310 nan 0.000 0.472 57 A N 0.453 123.308 122.820 0.058 0.000 1.898 57 A HA 0.035 4.360 4.320 0.008 0.000 0.216 57 A C 1.970 179.603 177.584 0.083 0.000 1.181 57 A CA 1.466 53.542 52.037 0.065 0.000 0.620 57 A CB -1.042 18.013 19.000 0.092 0.000 0.819 57 A HN 0.672 nan 8.150 nan 0.000 0.442 58 F N 1.013 120.969 119.950 0.010 0.000 2.146 58 F HA -0.029 4.502 4.527 0.007 0.000 0.298 58 F C 2.451 178.205 175.800 -0.077 0.000 1.096 58 F CA 1.142 59.123 58.000 -0.031 0.000 1.275 58 F CB -0.343 38.677 39.000 0.033 0.000 1.008 58 F HN 0.230 nan 8.300 nan 0.000 0.480 59 A N 0.041 122.863 122.820 0.003 0.000 2.070 59 A HA -0.178 4.147 4.320 0.008 0.000 0.220 59 A C 1.783 179.274 177.584 -0.156 0.000 1.159 59 A CA 1.721 53.700 52.037 -0.096 0.000 0.656 59 A CB -0.755 18.231 19.000 -0.023 0.000 0.800 59 A HN 0.485 nan 8.150 nan 0.000 0.453 60 N N -0.339 118.282 118.700 -0.131 0.000 2.463 60 N HA 0.129 4.873 4.740 0.008 0.000 0.181 60 N C 0.294 175.691 175.510 -0.188 0.000 1.078 60 N CA 0.188 53.163 53.050 -0.125 0.000 0.902 60 N CB -0.238 38.205 38.487 -0.074 0.000 0.970 60 N HN 0.458 nan 8.380 nan 0.000 0.451 61 L N 1.485 122.533 121.223 -0.291 0.000 2.452 61 L HA 0.226 4.570 4.340 0.008 0.000 0.267 61 L C -1.890 174.720 176.870 -0.433 0.000 1.188 61 L CA -1.600 53.014 54.840 -0.377 0.000 0.821 61 L CB 0.147 41.906 42.059 -0.500 0.000 1.102 61 L HN -0.174 nan 8.230 nan 0.000 0.470 62 P HA -0.056 nan 4.420 nan 0.000 0.268 62 P C 0.426 177.378 177.300 -0.581 0.000 1.208 62 P CA -0.331 62.448 63.100 -0.536 0.000 0.777 62 P CB 0.575 31.780 31.700 -0.825 0.000 0.875 63 L N 4.037 125.078 121.223 -0.303 0.000 2.043 63 L HA -0.144 4.201 4.340 0.008 0.000 0.212 63 L C 1.909 178.711 176.870 -0.113 0.000 1.075 63 L CA 1.725 56.464 54.840 -0.168 0.000 0.752 63 L CB -1.404 40.649 42.059 -0.010 0.000 0.891 63 L HN 0.577 nan 8.230 nan 0.000 0.432 64 W N -0.732 120.553 121.300 -0.025 0.000 2.374 64 W HA -0.193 4.471 4.660 0.007 0.000 0.288 64 W C 2.007 178.510 176.519 -0.027 0.000 1.218 64 W CA 1.020 58.357 57.345 -0.013 0.000 1.245 64 W CB -0.963 28.488 29.460 -0.016 0.000 1.126 64 W HN 0.188 nan 8.180 nan 0.000 0.545 65 K N 1.114 121.096 120.400 -0.696 0.000 2.116 65 K HA -0.111 4.213 4.320 0.008 0.000 0.203 65 K C 2.296 178.724 176.600 -0.288 0.000 1.052 65 K CA 1.722 57.664 56.287 -0.576 0.000 0.952 65 K CB -0.603 31.286 32.500 -1.017 0.000 0.729 65 K HN 0.167 nan 8.250 nan 0.000 0.446 66 Q N 0.082 119.642 119.800 -0.399 0.000 2.061 66 Q HA -0.212 4.133 4.340 0.008 0.000 0.204 66 Q C 2.213 178.271 176.000 0.096 0.000 0.984 66 Q CA 1.922 57.506 55.803 -0.366 0.000 0.846 66 Q CB -0.118 28.272 28.738 -0.580 0.000 0.902 66 Q HN 0.452 nan 8.270 nan 0.000 0.421 67 Q N 0.148 120.015 119.800 0.111 0.000 2.084 67 Q HA -0.143 4.202 4.340 0.008 0.000 0.202 67 Q C 1.829 177.901 176.000 0.120 0.000 0.978 67 Q CA 1.093 57.043 55.803 0.245 0.000 0.844 67 Q CB -0.046 28.849 28.738 0.262 0.000 0.898 67 Q HN 0.367 nan 8.270 nan 0.000 0.426 68 N N 0.696 119.446 118.700 0.082 0.000 2.120 68 N HA -0.118 4.627 4.740 0.008 0.000 0.188 68 N C 1.793 177.362 175.510 0.098 0.000 1.024 68 N CA 0.978 54.063 53.050 0.059 0.000 0.852 68 N CB -0.251 38.311 38.487 0.124 0.000 1.003 68 N HN 0.193 nan 8.380 nan 0.000 0.424 69 L N 0.929 122.250 121.223 0.163 0.000 2.046 69 L HA -0.126 4.219 4.340 0.008 0.000 0.208 69 L C 2.130 179.159 176.870 0.265 0.000 1.077 69 L CA 1.216 56.195 54.840 0.232 0.000 0.747 69 L CB -0.240 42.048 42.059 0.381 0.000 0.896 69 L HN 0.118 nan 8.230 nan 0.000 0.432 70 K N -0.060 120.553 120.400 0.354 0.000 2.147 70 K HA -0.169 4.156 4.320 0.008 0.000 0.205 70 K C 2.111 178.853 176.600 0.236 0.000 1.049 70 K CA 1.130 57.627 56.287 0.351 0.000 0.936 70 K CB -0.021 32.748 32.500 0.449 0.000 0.722 70 K HN 0.221 nan 8.250 nan 0.000 0.446 71 K N 0.756 121.252 120.400 0.161 0.000 2.032 71 K HA -0.158 4.167 4.320 0.008 0.000 0.209 71 K C 1.911 178.548 176.600 0.062 0.000 1.048 71 K CA 1.328 57.661 56.287 0.076 0.000 0.927 71 K CB 0.011 32.442 32.500 -0.116 0.000 0.712 71 K HN 0.113 nan 8.250 nan 0.000 0.441 72 E N 0.910 121.136 120.200 0.044 0.000 2.150 72 E HA -0.152 4.203 4.350 0.008 0.000 0.193 72 E C 1.419 178.024 176.600 0.008 0.000 0.985 72 E CA 1.189 57.602 56.400 0.021 0.000 0.814 72 E CB -0.016 29.694 29.700 0.016 0.000 0.752 72 E HN 0.306 nan 8.360 nan 0.000 0.466 73 K N -0.389 120.017 120.400 0.009 0.000 2.444 73 K HA 0.120 4.445 4.320 0.008 0.000 0.193 73 K C 0.956 177.549 176.600 -0.012 0.000 1.024 73 K CA 0.478 56.737 56.287 -0.046 0.000 1.077 73 K CB 0.407 32.823 32.500 -0.139 0.000 0.833 73 K HN 0.197 nan 8.250 nan 0.000 0.517 74 G N 1.347 110.173 108.800 0.043 0.000 2.148 74 G HA2 -0.262 3.702 3.960 0.008 0.000 0.254 74 G HA3 -0.262 3.702 3.960 0.008 0.000 0.254 74 G C 0.489 175.441 174.900 0.087 0.000 0.981 74 G CA 0.065 45.201 45.100 0.060 0.000 0.670 74 G HN 0.303 nan 8.290 nan 0.000 0.528 75 L N -0.782 120.519 121.223 0.129 0.000 2.728 75 L HA 0.459 4.803 4.340 0.008 0.000 0.238 75 L C 1.400 178.397 176.870 0.212 0.000 1.143 75 L CA -0.648 54.284 54.840 0.153 0.000 0.937 75 L CB -0.031 42.132 42.059 0.173 0.000 1.225 75 L HN 0.274 nan 8.230 nan 0.000 0.507 76 F N 0.000 120.005 119.950 0.092 0.000 2.286 76 F HA 0.000 4.528 4.527 0.002 0.000 0.279 76 F CA 0.000 58.057 58.000 0.095 0.000 1.383 76 F CB 0.000 39.052 39.000 0.086 0.000 1.145 76 F HN 0.000 nan 8.300 nan 0.000 0.574