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 1pto_1_K DATA FIRST_RESID 1 DATA SEQUENCE DVPYVLVKTN MVVTSVAMKP YEVTPTRMLV cGIAAKLGAA ASSPDAHVPF DATA SEQUENCE cFGKDLKRPG SSPMEVMLRA VFMQQRPLRM FLGPKQLTFE GKPALELIRM DATA SEQUENCE VEcSGKQDcP 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.291 176.300 -0.015 0.000 2.045 1 D CA 0.000 54.006 54.000 0.010 0.000 0.868 1 D CB 0.000 40.812 40.800 0.020 0.000 0.688 2 V N 1.772 121.662 119.914 -0.040 0.000 2.919 2 V HA 0.471 4.591 4.120 -0.000 0.000 0.316 2 V C -1.300 174.745 176.094 -0.083 0.000 1.077 2 V CA -1.274 60.964 62.300 -0.103 0.000 0.977 2 V CB 1.959 33.670 31.823 -0.187 0.000 1.039 2 V HN 0.548 nan 8.190 nan 0.000 0.441 3 P HA -0.007 nan 4.420 nan 0.000 0.222 3 P C -0.448 176.940 177.300 0.148 0.000 1.153 3 P CA 1.307 64.443 63.100 0.061 0.000 0.798 3 P CB 0.148 31.952 31.700 0.174 0.000 0.796 4 Y N -3.234 117.077 120.300 0.018 0.000 2.715 4 Y HA 0.582 5.132 4.550 -0.000 0.000 0.331 4 Y C -0.574 175.336 175.900 0.016 0.000 1.197 4 Y CA -1.968 56.142 58.100 0.016 0.000 1.079 4 Y CB 0.312 38.776 38.460 0.008 0.000 1.298 4 Y HN -0.443 nan 8.280 nan 0.000 0.477 5 V N 4.131 124.159 119.914 0.190 0.000 2.405 5 V HA 0.139 4.259 4.120 -0.000 0.000 0.264 5 V C 0.352 176.482 176.094 0.061 0.000 1.048 5 V CA -0.545 61.811 62.300 0.093 0.000 0.966 5 V CB -0.034 31.861 31.823 0.120 0.000 1.015 5 V HN 0.520 nan 8.190 nan 0.000 0.477 6 L N 5.286 126.490 121.223 -0.031 0.000 2.466 6 L HA 0.495 4.835 4.340 -0.000 0.000 0.257 6 L C -0.038 176.761 176.870 -0.118 0.000 1.189 6 L CA -0.085 54.724 54.840 -0.052 0.000 0.813 6 L CB 1.440 43.460 42.059 -0.065 0.000 1.118 6 L HN 0.387 nan 8.230 nan 0.000 0.471 7 V N 1.471 121.293 119.914 -0.153 0.000 2.568 7 V HA 0.231 4.351 4.120 -0.000 0.000 0.276 7 V C -0.052 175.939 176.094 -0.172 0.000 1.002 7 V CA -0.993 61.129 62.300 -0.297 0.000 0.879 7 V CB 1.484 33.017 31.823 -0.482 0.000 1.040 7 V HN 0.677 nan 8.190 nan 0.000 0.457 8 K N 1.448 121.780 120.400 -0.113 0.000 2.140 8 K HA 0.821 5.141 4.320 -0.000 0.000 0.237 8 K C 0.249 176.816 176.600 -0.054 0.000 1.045 8 K CA -0.039 56.213 56.287 -0.059 0.000 0.896 8 K CB 0.887 33.373 32.500 -0.023 0.000 1.122 8 K HN 0.689 nan 8.250 nan 0.000 0.503 9 T N 0.483 115.021 114.554 -0.027 0.000 2.853 9 T HA 0.257 4.607 4.350 -0.000 0.000 0.311 9 T C -0.847 173.850 174.700 -0.005 0.000 1.307 9 T CA -0.727 61.363 62.100 -0.017 0.000 1.019 9 T CB 0.726 69.581 68.868 -0.022 0.000 1.264 9 T HN 0.684 nan 8.240 nan 0.000 0.497 10 N N 1.029 119.729 118.700 -0.001 0.000 2.678 10 N HA -0.144 4.596 4.740 -0.000 0.000 0.249 10 N C -0.261 175.252 175.510 0.005 0.000 1.119 10 N CA 0.674 53.725 53.050 0.002 0.000 0.718 10 N CB -0.452 38.036 38.487 0.002 0.000 1.060 10 N HN 0.407 nan 8.380 nan 0.000 0.552 11 M N 0.756 120.358 119.600 0.005 0.000 2.211 11 M HA 0.255 4.735 4.480 -0.000 0.000 0.356 11 M C 0.746 177.054 176.300 0.013 0.000 1.216 11 M CA -0.386 54.922 55.300 0.013 0.000 1.134 11 M CB 0.785 33.388 32.600 0.004 0.000 1.564 11 M HN 0.012 nan 8.290 nan 0.000 0.463 12 V N 1.457 121.386 119.914 0.024 0.000 2.667 12 V HA 0.723 4.843 4.120 -0.000 0.000 0.308 12 V C -0.284 175.845 176.094 0.057 0.000 1.048 12 V CA -0.992 61.318 62.300 0.017 0.000 0.928 12 V CB 1.783 33.600 31.823 -0.011 0.000 1.004 12 V HN 0.512 nan 8.190 nan 0.000 0.444 13 V N 3.710 123.671 119.914 0.078 0.000 2.408 13 V HA 0.240 4.360 4.120 -0.000 0.000 0.267 13 V C 1.307 177.438 176.094 0.062 0.000 1.047 13 V CA 0.678 63.096 62.300 0.196 0.000 0.937 13 V CB 0.684 32.717 31.823 0.350 0.000 0.999 13 V HN 1.147 nan 8.190 nan 0.000 0.472 14 T N 2.783 117.383 114.554 0.077 0.000 3.044 14 T HA 0.114 4.464 4.350 -0.000 0.000 0.255 14 T C 0.671 175.407 174.700 0.059 0.000 1.073 14 T CA 0.896 62.987 62.100 -0.015 0.000 1.125 14 T CB 0.137 69.010 68.868 0.010 0.000 0.908 14 T HN 0.599 nan 8.240 nan 0.000 0.480 15 S N -0.125 115.694 115.700 0.198 0.000 2.542 15 S HA 0.591 5.061 4.470 -0.000 0.000 0.276 15 S C -1.460 173.243 174.600 0.173 0.000 1.148 15 S CA -0.803 57.571 58.200 0.290 0.000 0.886 15 S CB 1.498 64.795 63.200 0.161 0.000 1.109 15 S HN 0.160 nan 8.310 nan 0.000 0.458 16 V N 1.224 121.202 119.914 0.107 0.000 2.815 16 V HA 1.084 5.204 4.120 -0.000 0.000 0.314 16 V C 0.123 176.077 176.094 -0.233 0.000 1.064 16 V CA -0.722 61.494 62.300 -0.141 0.000 0.952 16 V CB 1.185 32.866 31.823 -0.237 0.000 1.020 16 V HN 1.196 nan 8.190 nan 0.000 0.439 17 A N 3.043 125.631 122.820 -0.388 0.000 2.606 17 A HA 0.943 5.263 4.320 -0.000 0.000 0.293 17 A C -1.184 176.160 177.584 -0.400 0.000 1.082 17 A CA -0.647 51.150 52.037 -0.399 0.000 0.685 17 A CB 2.143 20.780 19.000 -0.603 0.000 1.284 17 A HN 0.886 nan 8.150 nan 0.000 0.408 18 M N 1.595 121.026 119.600 -0.281 0.000 2.263 18 M HA 0.495 4.975 4.480 -0.000 0.000 0.295 18 M C -0.658 175.540 176.300 -0.170 0.000 1.028 18 M CA -0.138 55.020 55.300 -0.238 0.000 0.921 18 M CB 1.975 34.471 32.600 -0.174 0.000 1.601 18 M HN 0.780 nan 8.290 nan 0.000 0.440 19 K N 3.698 124.004 120.400 -0.157 0.000 2.512 19 K HA 0.816 5.136 4.320 -0.000 0.000 0.263 19 K C -3.273 173.307 176.600 -0.035 0.000 0.966 19 K CA -1.837 54.409 56.287 -0.068 0.000 0.851 19 K CB 2.136 34.620 32.500 -0.026 0.000 1.395 19 K HN 0.186 nan 8.250 nan 0.000 0.440 20 P HA 0.021 nan 4.420 nan 0.000 0.277 20 P C -1.469 175.911 177.300 0.133 0.000 1.240 20 P CA -0.349 62.782 63.100 0.051 0.000 0.798 20 P CB 0.152 31.875 31.700 0.037 0.000 0.979 21 Y N 3.828 124.115 120.300 -0.023 0.000 2.636 21 Y HA 0.025 4.575 4.550 -0.000 0.000 0.341 21 Y C 1.634 177.533 175.900 -0.002 0.000 1.169 21 Y CA -1.197 56.896 58.100 -0.012 0.000 1.498 21 Y CB -0.591 37.863 38.460 -0.010 0.000 1.362 21 Y HN 0.455 nan 8.280 nan 0.000 0.494 22 E N 1.691 121.930 120.200 0.064 0.000 2.233 22 E HA -0.264 4.086 4.350 -0.000 0.000 0.210 22 E C 1.283 177.769 176.600 -0.189 0.000 1.046 22 E CA 2.186 58.556 56.400 -0.051 0.000 0.844 22 E CB -0.974 28.722 29.700 -0.006 0.000 0.741 22 E HN 0.458 nan 8.360 nan 0.000 0.465 23 V N 0.848 120.487 119.914 -0.458 0.000 2.331 23 V HA -0.044 4.076 4.120 -0.000 0.000 0.242 23 V C 1.296 177.134 176.094 -0.426 0.000 1.034 23 V CA 1.696 63.701 62.300 -0.492 0.000 1.027 23 V CB -0.433 30.976 31.823 -0.692 0.000 0.667 23 V HN 0.212 nan 8.190 nan 0.000 0.457 24 T N 1.010 115.203 114.554 -0.601 0.000 2.779 24 T HA 0.375 4.725 4.350 -0.000 0.000 0.280 24 T C -2.153 172.536 174.700 -0.017 0.000 0.987 24 T CA -1.180 60.802 62.100 -0.197 0.000 0.966 24 T CB 1.938 70.792 68.868 -0.023 0.000 0.933 24 T HN 0.111 nan 8.240 nan 0.000 0.442 25 P HA 0.025 nan 4.420 nan 0.000 0.231 25 P C 1.591 178.914 177.300 0.038 0.000 1.168 25 P CA 0.415 63.526 63.100 0.018 0.000 0.779 25 P CB -0.010 31.689 31.700 -0.001 0.000 0.844 26 T N -3.924 110.659 114.554 0.049 0.000 3.113 26 T HA 0.174 4.524 4.350 -0.000 0.000 0.256 26 T C 0.828 175.567 174.700 0.065 0.000 1.131 26 T CA 0.140 62.269 62.100 0.048 0.000 1.074 26 T CB -0.123 68.771 68.868 0.044 0.000 0.944 26 T HN 0.042 nan 8.240 nan 0.000 0.516 27 R N 0.324 120.890 120.500 0.109 0.000 2.930 27 R HA 0.836 5.176 4.340 -0.000 0.000 0.257 27 R C -0.653 175.719 176.300 0.119 0.000 1.107 27 R CA -1.077 55.090 56.100 0.112 0.000 0.999 27 R CB 1.793 32.193 30.300 0.166 0.000 1.209 27 R HN 0.365 nan 8.270 nan 0.000 0.486 28 M N -0.640 118.979 119.600 0.032 0.000 2.924 28 M HA 0.571 5.051 4.480 -0.000 0.000 0.271 28 M C -1.692 174.524 176.300 -0.140 0.000 1.280 28 M CA -1.042 54.256 55.300 -0.003 0.000 0.813 28 M CB 1.694 34.274 32.600 -0.034 0.000 1.658 28 M HN 0.319 nan 8.290 nan 0.000 0.467 29 L N 0.898 122.010 121.223 -0.185 0.000 2.333 29 L HA 0.815 5.155 4.340 -0.000 0.000 0.269 29 L C -1.086 175.533 176.870 -0.419 0.000 1.010 29 L CA -1.270 53.379 54.840 -0.318 0.000 0.818 29 L CB 2.331 44.228 42.059 -0.270 0.000 1.306 29 L HN 0.512 nan 8.230 nan 0.000 0.430 30 V N 1.208 120.712 119.914 -0.685 0.000 2.313 30 V HA 0.328 4.448 4.120 -0.000 0.000 0.278 30 V C -0.430 175.202 176.094 -0.769 0.000 1.017 30 V CA -0.414 61.387 62.300 -0.831 0.000 0.823 30 V CB 1.140 32.123 31.823 -1.401 0.000 1.010 30 V HN 0.798 nan 8.190 nan 0.000 0.443 31 c N 3.727 121.930 118.600 -0.662 0.000 2.435 31 c HA 1.013 5.583 4.570 -0.000 0.000 0.333 31 c C 0.876 174.455 174.090 -0.852 0.000 1.202 31 c CA -0.424 55.448 56.329 -0.762 0.000 1.830 31 c CB 1.072 42.946 42.510 -1.060 0.000 2.326 31 c HN 1.040 nan 8.230 nan 0.000 0.507 32 G N 0.973 109.086 108.800 -1.145 0.000 2.727 32 G HA2 0.724 4.684 3.960 -0.000 0.000 0.289 32 G HA3 0.724 4.684 3.960 -0.000 0.000 0.289 32 G C -1.716 172.570 174.900 -1.023 0.000 1.418 32 G CA -0.321 44.152 45.100 -1.045 0.000 0.818 32 G HN 0.467 nan 8.290 nan 0.000 0.486 33 I N 1.574 121.928 120.570 -0.360 0.000 2.537 33 I HA 0.475 4.645 4.170 -0.000 0.000 0.276 33 I C 0.692 176.905 176.117 0.160 0.000 1.063 33 I CA -1.125 60.101 61.300 -0.124 0.000 1.144 33 I CB 0.371 38.292 38.000 -0.131 0.000 1.252 33 I HN 0.631 nan 8.210 nan 0.000 0.480 34 A N 4.759 127.848 122.820 0.449 0.000 2.304 34 A HA 0.898 5.218 4.320 -0.000 0.000 0.271 34 A C 0.065 177.736 177.584 0.145 0.000 1.091 34 A CA -0.249 51.987 52.037 0.331 0.000 0.812 34 A CB 0.879 20.046 19.000 0.279 0.000 1.056 34 A HN 0.859 nan 8.150 nan 0.000 0.489 35 A N 1.299 124.175 122.820 0.093 0.000 2.465 35 A HA 0.581 4.901 4.320 -0.000 0.000 0.292 35 A C -0.375 177.237 177.584 0.047 0.000 1.041 35 A CA -0.666 51.411 52.037 0.066 0.000 0.718 35 A CB 0.690 19.723 19.000 0.055 0.000 1.266 35 A HN 0.922 nan 8.150 nan 0.000 0.403 36 K N 2.476 122.902 120.400 0.043 0.000 2.484 36 K HA 0.246 4.566 4.320 -0.000 0.000 0.280 36 K C -0.237 176.376 176.600 0.022 0.000 1.013 36 K CA 0.011 56.314 56.287 0.028 0.000 1.029 36 K CB 0.133 32.648 32.500 0.025 0.000 0.902 36 K HN 0.690 nan 8.250 nan 0.000 0.481 37 L N 4.379 125.610 121.223 0.014 0.000 2.525 37 L HA -0.041 4.299 4.340 -0.000 0.000 0.278 37 L C 1.512 178.388 176.870 0.009 0.000 1.218 37 L CA 1.389 56.234 54.840 0.009 0.000 0.878 37 L CB 0.227 42.288 42.059 0.003 0.000 1.127 37 L HN 1.169 nan 8.230 nan 0.000 0.492 38 G N 2.622 111.427 108.800 0.008 0.000 2.609 38 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.235 38 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.235 38 G C 0.649 175.556 174.900 0.012 0.000 1.177 38 G CA 0.290 45.395 45.100 0.008 0.000 0.707 38 G HN 1.142 nan 8.290 nan 0.000 0.513 39 A N 1.026 123.854 122.820 0.015 0.000 2.622 39 A HA 0.456 4.776 4.320 -0.000 0.000 0.235 39 A C 1.278 178.873 177.584 0.018 0.000 1.013 39 A CA 1.451 53.498 52.037 0.017 0.000 0.765 39 A CB -0.250 18.764 19.000 0.023 0.000 0.921 39 A HN 2.356 nan 8.150 nan 0.000 0.506 40 A N 2.061 124.890 122.820 0.015 0.000 2.466 40 A HA 0.479 4.799 4.320 -0.000 0.000 0.238 40 A C 1.673 179.268 177.584 0.018 0.000 1.074 40 A CA 0.433 52.479 52.037 0.014 0.000 0.774 40 A CB -0.305 18.701 19.000 0.010 0.000 1.015 40 A HN 2.262 nan 8.150 nan 0.000 0.498 41 A N 1.447 124.277 122.820 0.016 0.000 2.032 41 A HA -0.116 4.204 4.320 -0.000 0.000 0.221 41 A C 2.346 179.938 177.584 0.014 0.000 1.165 41 A CA 2.463 54.511 52.037 0.019 0.000 0.645 41 A CB -1.032 17.976 19.000 0.012 0.000 0.807 41 A HN 1.562 nan 8.150 nan 0.000 0.453 42 S N -0.190 115.516 115.700 0.009 0.000 2.368 42 S HA -0.019 4.451 4.470 -0.000 0.000 0.224 42 S C 1.166 175.772 174.600 0.010 0.000 1.029 42 S CA 0.597 58.800 58.200 0.005 0.000 0.988 42 S CB -0.784 62.417 63.200 0.003 0.000 0.838 42 S HN 0.376 nan 8.310 nan 0.000 0.462 43 S N 4.000 119.710 115.700 0.016 0.000 2.553 43 S HA 0.067 4.537 4.470 -0.000 0.000 0.293 43 S C -0.955 173.663 174.600 0.030 0.000 1.296 43 S CA -0.224 57.989 58.200 0.021 0.000 1.046 43 S CB 0.475 63.690 63.200 0.024 0.000 0.810 43 S HN 0.456 nan 8.310 nan 0.000 0.505 44 P HA -0.021 nan 4.420 nan 0.000 0.221 44 P C 0.076 177.409 177.300 0.055 0.000 1.150 44 P CA 0.910 64.031 63.100 0.036 0.000 0.800 44 P CB 0.114 31.830 31.700 0.026 0.000 0.787 45 D N -0.309 120.120 120.400 0.049 0.000 2.336 45 D HA 0.212 4.852 4.640 -0.000 0.000 0.228 45 D C 1.311 177.652 176.300 0.069 0.000 1.120 45 D CA 0.099 54.132 54.000 0.056 0.000 0.839 45 D CB -0.247 40.575 40.800 0.036 0.000 0.932 45 D HN 0.124 nan 8.370 nan 0.000 0.509 46 A N 0.062 122.933 122.820 0.085 0.000 2.387 46 A HA 0.035 4.355 4.320 -0.000 0.000 0.234 46 A C 0.420 178.106 177.584 0.171 0.000 1.253 46 A CA 0.088 52.183 52.037 0.097 0.000 0.894 46 A CB -0.008 19.035 19.000 0.072 0.000 0.963 46 A HN 0.242 nan 8.150 nan 0.000 0.508 47 H N -0.410 118.688 119.070 0.046 0.000 3.361 47 H HA 0.240 4.796 4.556 -0.000 0.000 0.386 47 H C -2.418 172.951 175.328 0.068 0.000 1.599 47 H CA -0.105 55.974 56.048 0.053 0.000 1.641 47 H CB 0.359 30.139 29.762 0.029 0.000 2.241 47 H HN -0.066 nan 8.280 nan 0.000 0.639 48 V N 6.231 126.168 119.914 0.037 0.000 2.311 48 V HA 0.306 4.425 4.120 -0.000 0.000 0.275 48 V C -2.270 173.886 176.094 0.104 0.000 1.022 48 V CA -1.573 60.791 62.300 0.106 0.000 0.830 48 V CB 1.150 33.061 31.823 0.148 0.000 1.012 48 V HN 0.503 nan 8.190 nan 0.000 0.452 49 P HA 0.475 nan 4.420 nan 0.000 0.280 49 P C -0.906 176.501 177.300 0.178 0.000 1.244 49 P CA -0.095 63.037 63.100 0.052 0.000 0.784 49 P CB 0.506 32.246 31.700 0.067 0.000 0.913 50 F N 1.050 121.081 119.950 0.135 0.000 2.643 50 F HA 0.858 5.385 4.527 -0.000 0.000 0.314 50 F C -1.343 174.517 175.800 0.101 0.000 1.096 50 F CA -1.023 57.049 58.000 0.120 0.000 0.953 50 F CB 0.694 39.766 39.000 0.119 0.000 1.345 50 F HN 0.243 nan 8.300 nan 0.000 0.468 51 c N 0.864 119.658 118.600 0.322 0.000 3.318 51 c HA 0.888 5.458 4.570 -0.000 0.000 0.322 51 c C -1.370 172.900 174.090 0.300 0.000 1.398 51 c CA -1.081 55.319 56.329 0.118 0.000 1.339 51 c CB 1.678 44.176 42.510 -0.020 0.000 1.668 51 c HN 0.985 nan 8.230 nan 0.000 0.462 52 F N -0.859 119.096 119.950 0.009 0.000 2.688 52 F HA 0.696 5.223 4.527 -0.000 0.000 0.308 52 F C -0.134 175.601 175.800 -0.108 0.000 1.117 52 F CA -0.655 57.327 58.000 -0.029 0.000 0.976 52 F CB 0.453 39.461 39.000 0.012 0.000 1.291 52 F HN 0.777 nan 8.300 nan 0.000 0.439 53 G N 1.682 110.512 108.800 0.051 0.000 2.390 53 G HA2 0.468 4.428 3.960 -0.000 0.000 0.270 53 G HA3 0.468 4.428 3.960 -0.000 0.000 0.270 53 G C -1.497 173.424 174.900 0.035 0.000 1.211 53 G CA -0.808 44.233 45.100 -0.099 0.000 0.842 53 G HN 0.895 nan 8.290 nan 0.000 0.519 54 K N 2.187 122.561 120.400 -0.043 0.000 2.483 54 K HA 0.216 4.536 4.320 -0.000 0.000 0.256 54 K C -1.219 175.383 176.600 0.005 0.000 0.961 54 K CA -0.731 55.560 56.287 0.008 0.000 0.873 54 K CB 1.336 33.814 32.500 -0.037 0.000 1.107 54 K HN 0.458 nan 8.250 nan 0.000 0.432 55 D N 4.318 124.733 120.400 0.026 0.000 2.383 55 D HA 0.029 4.669 4.640 -0.000 0.000 0.252 55 D C 0.659 176.971 176.300 0.020 0.000 1.166 55 D CA -0.069 53.948 54.000 0.029 0.000 0.879 55 D CB 0.811 41.630 40.800 0.032 0.000 1.164 55 D HN 0.547 nan 8.370 nan 0.000 0.462 56 L N 3.730 124.966 121.223 0.021 0.000 2.672 56 L HA 0.115 4.455 4.340 -0.000 0.000 0.236 56 L C 1.572 178.450 176.870 0.013 0.000 1.186 56 L CA 0.229 55.077 54.840 0.014 0.000 0.977 56 L CB -0.167 41.901 42.059 0.014 0.000 1.203 56 L HN 0.377 nan 8.230 nan 0.000 0.448 57 K N -0.086 120.324 120.400 0.016 0.000 2.367 57 K HA 0.116 4.436 4.320 -0.000 0.000 0.198 57 K C 1.006 177.612 176.600 0.010 0.000 1.132 57 K CA -0.229 56.066 56.287 0.013 0.000 0.941 57 K CB 0.721 33.230 32.500 0.016 0.000 1.052 57 K HN 0.104 nan 8.250 nan 0.000 0.507 58 R N 3.259 123.766 120.500 0.012 0.000 2.390 58 R HA 0.152 4.492 4.340 -0.000 0.000 0.291 58 R C -2.417 173.888 176.300 0.008 0.000 1.070 58 R CA -1.301 54.805 56.100 0.009 0.000 1.014 58 R CB 0.553 30.859 30.300 0.011 0.000 1.007 58 R HN -0.062 nan 8.270 nan 0.000 0.466 59 P HA 0.367 nan 4.420 nan 0.000 0.278 59 P C -0.089 177.213 177.300 0.004 0.000 1.266 59 P CA 0.111 63.213 63.100 0.003 0.000 0.807 59 P CB 1.200 32.901 31.700 0.002 0.000 1.094 60 G N 0.064 108.866 108.800 0.003 0.000 2.451 60 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.208 60 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.208 60 G C -1.080 173.825 174.900 0.007 0.000 1.248 60 G CA -0.332 44.770 45.100 0.003 0.000 0.989 60 G HN 0.701 nan 8.290 nan 0.000 0.559 61 S N 0.175 115.881 115.700 0.010 0.000 2.750 61 S HA 0.650 5.120 4.470 -0.000 0.000 0.276 61 S C 0.210 174.825 174.600 0.024 0.000 1.165 61 S CA 0.271 58.483 58.200 0.021 0.000 1.047 61 S CB 1.237 64.448 63.200 0.018 0.000 1.056 61 S HN 1.956 nan 8.310 nan 0.000 0.481 62 S N 3.661 119.384 115.700 0.039 0.000 2.553 62 S HA 0.043 4.513 4.470 -0.000 0.000 0.293 62 S C -1.888 172.715 174.600 0.005 0.000 1.296 62 S CA -0.268 57.949 58.200 0.027 0.000 1.046 62 S CB -0.206 63.029 63.200 0.060 0.000 0.810 62 S HN 0.397 nan 8.310 nan 0.000 0.505 63 P HA -0.185 nan 4.420 nan 0.000 0.216 63 P C 1.793 179.050 177.300 -0.071 0.000 1.157 63 P CA 1.490 64.561 63.100 -0.047 0.000 0.880 63 P CB -0.055 31.606 31.700 -0.065 0.000 0.791 64 M N -0.979 118.540 119.600 -0.136 0.000 2.106 64 M HA -0.234 4.246 4.480 -0.000 0.000 0.259 64 M C 2.179 178.416 176.300 -0.104 0.000 1.068 64 M CA 1.829 56.970 55.300 -0.266 0.000 1.100 64 M CB -1.421 30.807 32.600 -0.621 0.000 1.351 64 M HN 0.084 nan 8.290 nan 0.000 0.404 65 E N 0.089 120.331 120.200 0.070 0.000 2.085 65 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 65 E C 1.978 178.638 176.600 0.099 0.000 0.994 65 E CA 1.360 57.885 56.400 0.208 0.000 0.801 65 E CB 0.188 29.995 29.700 0.180 0.000 0.743 65 E HN 0.297 nan 8.360 nan 0.000 0.453 66 V N 0.910 120.849 119.914 0.043 0.000 2.358 66 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 66 V C 2.378 178.487 176.094 0.025 0.000 1.047 66 V CA 1.957 64.272 62.300 0.024 0.000 1.035 66 V CB -0.465 31.363 31.823 0.007 0.000 0.658 66 V HN 0.393 nan 8.190 nan 0.000 0.452 67 M N -0.394 119.210 119.600 0.005 0.000 2.067 67 M HA -0.183 4.297 4.480 -0.000 0.000 0.260 67 M C 2.148 178.474 176.300 0.042 0.000 1.069 67 M CA 1.979 57.280 55.300 0.001 0.000 1.117 67 M CB -0.265 32.306 32.600 -0.048 0.000 1.334 67 M HN 0.326 nan 8.290 nan 0.000 0.407 68 L N 0.529 121.792 121.223 0.068 0.000 1.997 68 L HA -0.259 4.081 4.340 -0.000 0.000 0.216 68 L C 2.468 179.439 176.870 0.169 0.000 1.074 68 L CA 2.051 56.985 54.840 0.157 0.000 0.763 68 L CB -0.753 41.477 42.059 0.285 0.000 0.890 68 L HN 0.281 nan 8.230 nan 0.000 0.434 69 R N -0.580 119.985 120.500 0.108 0.000 2.081 69 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 69 R C 2.177 178.544 176.300 0.111 0.000 1.131 69 R CA 1.627 57.764 56.100 0.061 0.000 0.960 69 R CB -0.878 29.429 30.300 0.012 0.000 0.856 69 R HN 0.568 nan 8.270 nan 0.000 0.436 70 A N -0.126 122.747 122.820 0.089 0.000 1.845 70 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 70 A C 2.209 179.860 177.584 0.111 0.000 1.195 70 A CA 2.015 54.102 52.037 0.083 0.000 0.616 70 A CB -1.125 17.904 19.000 0.048 0.000 0.832 70 A HN 0.263 nan 8.150 nan 0.000 0.443 71 V N -2.951 117.027 119.914 0.106 0.000 2.594 71 V HA -0.186 3.934 4.120 -0.000 0.000 0.253 71 V C 2.218 178.396 176.094 0.139 0.000 1.069 71 V CA 2.100 64.457 62.300 0.095 0.000 1.082 71 V CB -1.260 30.603 31.823 0.065 0.000 0.680 71 V HN 0.449 nan 8.190 nan 0.000 0.469 72 F N 1.180 121.156 119.950 0.043 0.000 2.084 72 F HA -0.037 4.490 4.527 -0.000 0.000 0.296 72 F C 2.358 178.178 175.800 0.034 0.000 1.111 72 F CA 2.219 60.249 58.000 0.050 0.000 1.224 72 F CB -0.261 38.773 39.000 0.058 0.000 0.991 72 F HN 0.021 nan 8.300 nan 0.000 0.471 73 M N -0.274 119.612 119.600 0.476 0.000 2.213 73 M HA -0.176 4.304 4.480 -0.000 0.000 0.263 73 M C 1.692 178.046 176.300 0.090 0.000 1.062 73 M CA 1.326 56.807 55.300 0.302 0.000 1.105 73 M CB -0.726 32.024 32.600 0.250 0.000 1.385 73 M HN 0.271 nan 8.290 nan 0.000 0.417 74 Q N -0.115 119.727 119.800 0.069 0.000 2.392 74 Q HA 0.072 4.412 4.340 -0.000 0.000 0.203 74 Q C 0.056 176.048 176.000 -0.014 0.000 0.917 74 Q CA 0.178 55.996 55.803 0.024 0.000 0.939 74 Q CB 0.371 29.128 28.738 0.032 0.000 1.063 74 Q HN 0.451 nan 8.270 nan 0.000 0.516 75 Q N 1.300 121.072 119.800 -0.046 0.000 2.447 75 Q HA -0.185 4.155 4.340 -0.000 0.000 0.348 75 Q C -0.713 175.268 176.000 -0.031 0.000 1.421 75 Q CA 0.702 56.459 55.803 -0.076 0.000 0.978 75 Q CB -0.768 27.903 28.738 -0.110 0.000 1.191 75 Q HN 0.246 nan 8.270 nan 0.000 0.371 76 R N 1.637 122.133 120.500 -0.007 0.000 2.312 76 R HA 0.427 4.767 4.340 -0.000 0.000 0.311 76 R C -2.032 174.268 176.300 0.000 0.000 1.004 76 R CA -1.980 54.120 56.100 -0.000 0.000 0.902 76 R CB 0.663 30.968 30.300 0.009 0.000 1.073 76 R HN 0.126 nan 8.270 nan 0.000 0.457 77 P HA 0.127 nan 4.420 nan 0.000 0.271 77 P C -0.317 176.983 177.300 0.000 0.000 1.220 77 P CA 0.118 63.218 63.100 -0.000 0.000 0.768 77 P CB 0.842 32.541 31.700 -0.000 0.000 0.848 78 L N 3.590 124.812 121.223 -0.002 0.000 2.464 78 L HA 0.621 4.961 4.340 -0.000 0.000 0.264 78 L C 0.948 177.824 176.870 0.010 0.000 1.062 78 L CA -1.117 53.721 54.840 -0.003 0.000 0.935 78 L CB 0.848 42.891 42.059 -0.027 0.000 1.603 78 L HN 0.236 nan 8.230 nan 0.000 0.528 79 R N 0.761 121.280 120.500 0.032 0.000 2.984 79 R HA 0.390 4.730 4.340 -0.000 0.000 0.252 79 R C -1.508 174.879 176.300 0.146 0.000 1.842 79 R CA -0.184 55.957 56.100 0.069 0.000 1.389 79 R CB 1.094 31.467 30.300 0.122 0.000 1.454 79 R HN 0.513 nan 8.270 nan 0.000 0.578 80 M N 2.442 122.075 119.600 0.056 0.000 2.185 80 M HA 0.333 4.813 4.480 -0.000 0.000 0.357 80 M C -0.581 175.813 176.300 0.157 0.000 1.260 80 M CA -0.010 55.328 55.300 0.063 0.000 1.124 80 M CB 0.525 33.057 32.600 -0.114 0.000 1.600 80 M HN 0.090 nan 8.290 nan 0.000 0.467 81 F N 4.406 124.302 119.950 -0.090 0.000 2.335 81 F HA 0.442 4.969 4.527 0.000 0.000 0.365 81 F C -0.150 175.621 175.800 -0.049 0.000 1.122 81 F CA -0.569 57.400 58.000 -0.052 0.000 1.151 81 F CB 0.071 39.044 39.000 -0.044 0.000 1.282 81 F HN 0.417 nan 8.300 nan 0.000 0.513 82 L N 2.404 123.677 121.223 0.082 0.000 2.360 82 L HA 0.821 5.161 4.340 -0.000 0.000 0.271 82 L C 0.922 177.823 176.870 0.052 0.000 1.057 82 L CA -0.601 54.275 54.840 0.060 0.000 0.803 82 L CB 0.993 43.076 42.059 0.040 0.000 1.207 82 L HN 0.769 nan 8.230 nan 0.000 0.445 83 G N 1.733 110.569 108.800 0.060 0.000 2.697 83 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.240 83 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.240 83 G C -2.058 172.876 174.900 0.057 0.000 1.346 83 G CA -0.106 45.018 45.100 0.041 0.000 0.887 83 G HN 0.553 nan 8.290 nan 0.000 0.569 84 P HA 0.053 nan 4.420 nan 0.000 0.221 84 P C 0.883 178.199 177.300 0.027 0.000 1.155 84 P CA 0.988 64.101 63.100 0.021 0.000 0.812 84 P CB 0.100 31.821 31.700 0.035 0.000 0.801 85 K N 0.221 120.649 120.400 0.047 0.000 2.286 85 K HA 0.137 4.457 4.320 -0.000 0.000 0.256 85 K C 0.587 177.224 176.600 0.061 0.000 0.999 85 K CA 0.591 56.911 56.287 0.055 0.000 0.908 85 K CB 0.106 32.645 32.500 0.064 0.000 0.981 85 K HN 0.114 nan 8.250 nan 0.000 0.500 86 Q N 0.723 120.563 119.800 0.067 0.000 2.377 86 Q HA 0.373 4.713 4.340 -0.000 0.000 0.279 86 Q C -1.180 174.873 176.000 0.087 0.000 1.049 86 Q CA -0.827 55.021 55.803 0.075 0.000 0.825 86 Q CB 1.552 30.326 28.738 0.060 0.000 1.401 86 Q HN 0.160 nan 8.270 nan 0.000 0.404 87 L N 0.103 121.384 121.223 0.097 0.000 2.535 87 L HA 0.661 5.001 4.340 -0.000 0.000 0.259 87 L C 0.375 177.310 176.870 0.109 0.000 1.263 87 L CA -0.604 54.304 54.840 0.115 0.000 1.282 87 L CB 0.601 42.720 42.059 0.099 0.000 1.901 87 L HN 0.830 nan 8.230 nan 0.000 0.572 88 T N -1.320 113.308 114.554 0.124 0.000 3.305 88 T HA 0.335 4.685 4.350 -0.000 0.000 0.348 88 T C -0.644 174.140 174.700 0.139 0.000 1.394 88 T CA -0.246 61.915 62.100 0.103 0.000 1.549 88 T CB -0.014 68.898 68.868 0.073 0.000 0.962 88 T HN 0.202 nan 8.240 nan 0.000 0.609 89 F N 2.630 122.574 119.950 -0.010 0.000 2.396 89 F HA 0.492 5.019 4.527 0.000 0.000 0.343 89 F C 1.081 176.869 175.800 -0.020 0.000 1.104 89 F CA -0.964 57.014 58.000 -0.036 0.000 1.161 89 F CB 0.434 39.380 39.000 -0.090 0.000 1.146 89 F HN 0.758 nan 8.300 nan 0.000 0.522 90 E N 3.433 123.270 120.200 -0.604 0.000 3.070 90 E HA -0.259 4.091 4.350 -0.000 0.000 0.285 90 E C 1.101 177.549 176.600 -0.253 0.000 0.972 90 E CA 0.703 56.736 56.400 -0.610 0.000 0.915 90 E CB -1.458 27.659 29.700 -0.971 0.000 1.466 90 E HN 1.306 nan 8.360 nan 0.000 0.432 91 G N -0.032 108.695 108.800 -0.121 0.000 2.708 91 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.229 91 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.229 91 G C 0.426 175.296 174.900 -0.051 0.000 1.236 91 G CA 0.826 45.889 45.100 -0.062 0.000 0.749 91 G HN 0.244 nan 8.290 nan 0.000 0.515 92 K N 2.646 122.997 120.400 -0.081 0.000 2.219 92 K HA 0.396 4.716 4.320 -0.000 0.000 0.258 92 K C -1.867 174.720 176.600 -0.022 0.000 1.008 92 K CA -0.947 55.311 56.287 -0.048 0.000 0.928 92 K CB 0.869 33.335 32.500 -0.056 0.000 0.983 92 K HN 0.279 nan 8.250 nan 0.000 0.484 93 P HA 0.128 nan 4.420 nan 0.000 0.274 93 P C -1.412 175.920 177.300 0.052 0.000 1.256 93 P CA -0.348 62.773 63.100 0.035 0.000 0.795 93 P CB 0.960 32.680 31.700 0.033 0.000 1.038 94 A N 0.952 123.821 122.820 0.082 0.000 2.547 94 A HA 0.566 4.886 4.320 -0.000 0.000 0.297 94 A C -0.823 176.834 177.584 0.122 0.000 1.056 94 A CA -0.678 51.426 52.037 0.113 0.000 0.688 94 A CB 0.540 19.628 19.000 0.147 0.000 1.282 94 A HN 0.359 nan 8.150 nan 0.000 0.400 95 L N 1.252 122.559 121.223 0.139 0.000 2.453 95 L HA 0.407 4.747 4.340 -0.000 0.000 0.261 95 L C 0.965 177.940 176.870 0.174 0.000 1.179 95 L CA -0.110 54.807 54.840 0.130 0.000 0.813 95 L CB 0.597 42.721 42.059 0.109 0.000 1.110 95 L HN 0.817 nan 8.230 nan 0.000 0.466 96 E N 1.823 122.106 120.200 0.138 0.000 2.331 96 E HA 0.257 4.607 4.350 -0.000 0.000 0.272 96 E C -1.182 175.512 176.600 0.157 0.000 1.036 96 E CA -0.555 55.938 56.400 0.154 0.000 0.864 96 E CB 1.050 30.813 29.700 0.105 0.000 1.035 96 E HN 0.464 nan 8.360 nan 0.000 0.408 97 L N 6.396 127.735 121.223 0.194 0.000 2.289 97 L HA 0.306 4.646 4.340 -0.000 0.000 0.285 97 L C 0.687 177.559 176.870 0.003 0.000 1.049 97 L CA -0.191 54.693 54.840 0.073 0.000 0.804 97 L CB 0.821 42.883 42.059 0.006 0.000 1.195 97 L HN 0.726 nan 8.230 nan 0.000 0.428 98 I N 1.109 121.666 120.570 -0.021 0.000 4.327 98 I HA 0.437 4.606 4.170 -0.000 0.000 0.331 98 I C 0.094 176.122 176.117 -0.148 0.000 1.348 98 I CA -0.368 60.895 61.300 -0.061 0.000 1.152 98 I CB 0.502 38.502 38.000 -0.000 0.000 1.151 98 I HN 0.611 nan 8.210 nan 0.000 0.410 99 R N 2.555 122.949 120.500 -0.177 0.000 2.907 99 R HA 0.551 4.891 4.340 -0.000 0.000 0.246 99 R C -1.879 174.289 176.300 -0.221 0.000 1.082 99 R CA -0.488 55.432 56.100 -0.299 0.000 1.003 99 R CB 1.424 31.382 30.300 -0.570 0.000 1.261 99 R HN 0.350 nan 8.270 nan 0.000 0.474 100 M N 1.803 121.275 119.600 -0.213 0.000 2.575 100 M HA 0.766 5.246 4.480 -0.000 0.000 0.284 100 M C -1.454 174.784 176.300 -0.104 0.000 1.253 100 M CA -1.195 54.038 55.300 -0.110 0.000 0.861 100 M CB 2.536 35.052 32.600 -0.140 0.000 1.733 100 M HN 0.214 nan 8.290 nan 0.000 0.462 101 V N 0.256 120.149 119.914 -0.035 0.000 3.048 101 V HA 0.341 4.461 4.120 -0.000 0.000 0.303 101 V C -0.705 175.386 176.094 -0.005 0.000 1.214 101 V CA -0.706 61.577 62.300 -0.029 0.000 0.984 101 V CB 2.454 34.271 31.823 -0.011 0.000 1.054 101 V HN 0.936 nan 8.190 nan 0.000 0.430 102 E N 0.842 121.036 120.200 -0.010 0.000 2.383 102 E HA 0.215 4.565 4.350 -0.000 0.000 0.264 102 E C -0.679 175.924 176.600 0.006 0.000 1.050 102 E CA -0.319 56.079 56.400 -0.003 0.000 0.896 102 E CB 1.065 30.762 29.700 -0.004 0.000 0.982 102 E HN 0.708 nan 8.360 nan 0.000 0.424 103 c N 2.632 121.237 118.600 0.007 0.000 2.629 103 c HA 0.002 4.572 4.570 -0.000 0.000 0.410 103 c C 2.053 176.146 174.090 0.006 0.000 1.339 103 c CA -0.107 56.228 56.329 0.009 0.000 1.810 103 c CB -0.332 42.182 42.510 0.007 0.000 2.549 103 c HN 0.828 nan 8.230 nan 0.000 0.589 104 S N 2.879 118.583 115.700 0.007 0.000 2.395 104 S HA 0.345 4.815 4.470 -0.000 0.000 0.225 104 S C 0.821 175.423 174.600 0.004 0.000 1.027 104 S CA 0.629 58.832 58.200 0.004 0.000 0.965 104 S CB -0.017 63.186 63.200 0.005 0.000 0.812 104 S HN 1.289 nan 8.310 nan 0.000 0.482 105 G N 0.836 109.638 108.800 0.004 0.000 2.335 105 G HA2 0.277 4.237 3.960 -0.000 0.000 0.291 105 G HA3 0.277 4.237 3.960 -0.000 0.000 0.291 105 G C -0.048 174.854 174.900 0.003 0.000 1.261 105 G CA -0.052 45.049 45.100 0.003 0.000 0.871 105 G HN 0.069 nan 8.290 nan 0.000 0.491 106 K N 0.182 120.583 120.400 0.002 0.000 2.218 106 K HA -0.180 4.140 4.320 -0.000 0.000 0.205 106 K C 2.141 178.742 176.600 0.002 0.000 1.046 106 K CA 2.529 58.817 56.287 0.001 0.000 0.933 106 K CB -0.308 32.192 32.500 0.001 0.000 0.728 106 K HN 0.425 nan 8.250 nan 0.000 0.454 107 Q N 1.491 121.292 119.800 0.003 0.000 1.975 107 Q HA -0.169 4.171 4.340 -0.000 0.000 0.205 107 Q C 1.870 177.873 176.000 0.005 0.000 0.990 107 Q CA 2.375 58.180 55.803 0.003 0.000 0.845 107 Q CB -0.389 28.352 28.738 0.004 0.000 0.913 107 Q HN 0.656 nan 8.270 nan 0.000 0.420 108 D N -1.835 118.570 120.400 0.008 0.000 2.354 108 D HA -0.003 4.637 4.640 -0.000 0.000 0.209 108 D C -0.255 176.052 176.300 0.011 0.000 1.015 108 D CA 0.113 54.121 54.000 0.013 0.000 0.867 108 D CB 0.004 40.817 40.800 0.021 0.000 0.933 108 D HN 0.109 nan 8.370 nan 0.000 0.520 109 c N 2.571 121.175 118.600 0.006 0.000 2.534 109 c HA 0.532 5.102 4.570 -0.000 0.000 0.309 109 c C -2.516 171.574 174.090 -0.000 0.000 1.072 109 c CA -0.984 55.347 56.329 0.003 0.000 1.441 109 c CB 1.334 43.847 42.510 0.006 0.000 1.906 109 c HN 0.272 nan 8.230 nan 0.000 0.429 110 P HA 0.000 nan 4.420 nan 0.000 0.216 110 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 110 P CB 0.000 31.697 31.700 -0.005 0.000 0.726