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_D 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 0.000 176.305 176.300 0.009 0.000 2.045 1 D CA 0.000 54.016 54.000 0.026 0.000 0.868 1 D CB 0.000 40.819 40.800 0.032 0.000 0.688 2 V N 1.616 121.527 119.914 -0.006 0.000 2.960 2 V HA 0.353 4.479 4.120 0.009 0.000 0.315 2 V C -1.258 174.821 176.094 -0.026 0.000 1.087 2 V CA -1.662 60.612 62.300 -0.043 0.000 0.982 2 V CB 2.221 33.986 31.823 -0.097 0.000 1.039 2 V HN 0.463 nan 8.190 nan 0.000 0.437 3 P HA -0.103 nan 4.420 nan 0.000 0.214 3 P C -0.466 176.944 177.300 0.185 0.000 1.163 3 P CA 1.823 64.985 63.100 0.103 0.000 0.883 3 P CB 0.081 31.909 31.700 0.214 0.000 0.788 4 Y N -3.761 116.540 120.300 0.003 0.000 2.615 4 Y HA 0.578 5.133 4.550 0.009 0.000 0.341 4 Y C -0.543 175.352 175.900 -0.009 0.000 1.089 4 Y CA -2.010 56.089 58.100 -0.002 0.000 1.049 4 Y CB 0.379 38.834 38.460 -0.009 0.000 1.296 4 Y HN -0.370 nan 8.280 nan 0.000 0.470 5 V N 3.413 123.396 119.914 0.114 0.000 2.557 5 V HA -0.005 4.120 4.120 0.009 0.000 0.301 5 V C -0.144 175.921 176.094 -0.048 0.000 1.026 5 V CA 0.407 62.717 62.300 0.017 0.000 1.137 5 V CB -0.036 31.824 31.823 0.061 0.000 0.917 5 V HN 0.522 nan 8.190 nan 0.000 0.484 6 L N 6.133 127.270 121.223 -0.142 0.000 2.325 6 L HA 0.490 4.835 4.340 0.009 0.000 0.279 6 L C -0.018 176.724 176.870 -0.213 0.000 1.054 6 L CA 0.191 54.933 54.840 -0.163 0.000 0.804 6 L CB 1.793 43.750 42.059 -0.170 0.000 1.200 6 L HN 0.364 nan 8.230 nan 0.000 0.436 7 V N 4.280 124.046 119.914 -0.248 0.000 2.305 7 V HA 0.386 4.512 4.120 0.009 0.000 0.275 7 V C -0.273 175.698 176.094 -0.205 0.000 1.020 7 V CA -0.904 61.166 62.300 -0.383 0.000 0.811 7 V CB 0.981 32.432 31.823 -0.620 0.000 1.031 7 V HN 0.616 nan 8.190 nan 0.000 0.439 8 K N 2.609 122.924 120.400 -0.141 0.000 2.110 8 K HA 0.694 5.019 4.320 0.009 0.000 0.263 8 K C 0.160 176.727 176.600 -0.056 0.000 0.975 8 K CA -0.446 55.792 56.287 -0.082 0.000 0.895 8 K CB 2.129 34.591 32.500 -0.065 0.000 1.060 8 K HN 0.663 nan 8.250 nan 0.000 0.448 9 T N -1.787 112.745 114.554 -0.036 0.000 2.940 9 T HA 0.281 4.636 4.350 0.009 0.000 0.288 9 T C 0.126 174.821 174.700 -0.008 0.000 1.045 9 T CA -0.736 61.355 62.100 -0.014 0.000 1.018 9 T CB 0.686 69.548 68.868 -0.010 0.000 1.151 9 T HN 0.560 nan 8.240 nan 0.000 0.529 10 N N 0.508 119.209 118.700 0.002 0.000 2.727 10 N HA -0.108 4.637 4.740 0.009 0.000 0.249 10 N C -0.625 174.891 175.510 0.009 0.000 1.048 10 N CA 0.680 53.734 53.050 0.006 0.000 0.714 10 N CB -1.202 37.288 38.487 0.004 0.000 0.959 10 N HN 0.626 nan 8.380 nan 0.000 0.544 11 M N -0.103 119.501 119.600 0.007 0.000 2.409 11 M HA 0.570 5.055 4.480 0.009 0.000 0.329 11 M C 0.646 176.968 176.300 0.036 0.000 1.180 11 M CA -1.058 54.251 55.300 0.014 0.000 1.053 11 M CB 1.482 34.075 32.600 -0.013 0.000 1.586 11 M HN 0.006 nan 8.290 nan 0.000 0.461 12 V N 0.258 120.212 119.914 0.066 0.000 2.686 12 V HA 0.690 4.815 4.120 0.009 0.000 0.306 12 V C -0.439 175.740 176.094 0.141 0.000 1.065 12 V CA -1.098 61.262 62.300 0.100 0.000 0.894 12 V CB 1.319 33.200 31.823 0.098 0.000 1.004 12 V HN 0.567 nan 8.190 nan 0.000 0.424 13 V N 3.387 123.409 119.914 0.180 0.000 2.488 13 V HA 0.377 4.502 4.120 0.009 0.000 0.277 13 V C 1.481 177.684 176.094 0.183 0.000 1.046 13 V CA 0.632 63.049 62.300 0.195 0.000 0.986 13 V CB 0.572 32.511 31.823 0.192 0.000 0.989 13 V HN 1.128 nan 8.190 nan 0.000 0.475 14 T N -0.232 114.399 114.554 0.129 0.000 3.001 14 T HA 0.176 4.531 4.350 0.009 0.000 0.251 14 T C 0.810 175.553 174.700 0.073 0.000 1.040 14 T CA 0.585 62.783 62.100 0.163 0.000 0.985 14 T CB 0.487 69.449 68.868 0.156 0.000 1.011 14 T HN 0.636 nan 8.240 nan 0.000 0.509 15 S N -0.285 115.344 115.700 -0.119 0.000 2.855 15 S HA 0.860 5.336 4.470 0.009 0.000 0.308 15 S C -1.377 172.905 174.600 -0.529 0.000 1.077 15 S CA -0.102 57.978 58.200 -0.201 0.000 0.896 15 S CB 1.634 64.779 63.200 -0.091 0.000 1.339 15 S HN 0.814 nan 8.310 nan 0.000 0.602 16 V N -0.520 119.122 119.914 -0.453 0.000 3.121 16 V HA 0.743 4.868 4.120 0.009 0.000 0.263 16 V C -1.431 174.451 176.094 -0.354 0.000 1.795 16 V CA 0.356 62.339 62.300 -0.529 0.000 0.979 16 V CB 0.974 32.376 31.823 -0.702 0.000 1.335 16 V HN 1.889 nan 8.190 nan 0.000 0.462 17 A N 5.319 127.908 122.820 -0.386 0.000 2.483 17 A HA 0.988 5.313 4.320 0.009 0.000 0.294 17 A C -1.521 175.895 177.584 -0.280 0.000 1.077 17 A CA -0.379 51.502 52.037 -0.259 0.000 0.633 17 A CB 1.758 20.656 19.000 -0.170 0.000 1.318 17 A HN 1.356 nan 8.150 nan 0.000 0.455 18 M N 0.146 119.645 119.600 -0.167 0.000 2.520 18 M HA 0.557 5.042 4.480 0.009 0.000 0.283 18 M C -0.859 175.396 176.300 -0.075 0.000 1.237 18 M CA -0.497 54.708 55.300 -0.159 0.000 0.885 18 M CB 3.033 35.562 32.600 -0.118 0.000 1.727 18 M HN 0.911 nan 8.290 nan 0.000 0.468 19 K N -0.194 120.162 120.400 -0.072 0.000 2.672 19 K HA 0.760 5.085 4.320 0.009 0.000 0.295 19 K C -3.423 173.166 176.600 -0.018 0.000 1.042 19 K CA -1.506 54.772 56.287 -0.016 0.000 0.869 19 K CB 1.401 33.921 32.500 0.033 0.000 1.541 19 K HN 0.204 nan 8.250 nan 0.000 0.396 20 P HA 0.194 nan 4.420 nan 0.000 0.283 20 P C -1.577 175.796 177.300 0.121 0.000 1.278 20 P CA -0.587 62.545 63.100 0.054 0.000 0.834 20 P CB 0.300 32.033 31.700 0.055 0.000 1.150 21 Y N 1.272 121.570 120.300 -0.003 0.000 2.404 21 Y HA 0.161 4.714 4.550 0.004 0.000 0.344 21 Y C 1.143 177.048 175.900 0.007 0.000 0.970 21 Y CA -0.864 57.238 58.100 0.005 0.000 1.180 21 Y CB 0.057 38.522 38.460 0.008 0.000 1.138 21 Y HN 0.404 nan 8.280 nan 0.000 0.510 22 E N 2.394 122.806 120.200 0.353 0.000 2.339 22 E HA -0.189 4.166 4.350 0.009 0.000 0.201 22 E C 1.904 178.482 176.600 -0.037 0.000 1.015 22 E CA 1.669 58.143 56.400 0.122 0.000 0.841 22 E CB -0.087 29.690 29.700 0.128 0.000 0.754 22 E HN 0.613 nan 8.360 nan 0.000 0.508 23 V N -2.643 117.109 119.914 -0.270 0.000 2.446 23 V HA 0.068 4.193 4.120 0.009 0.000 0.244 23 V C 0.986 176.941 176.094 -0.231 0.000 1.039 23 V CA 1.159 63.247 62.300 -0.353 0.000 1.045 23 V CB -0.369 31.061 31.823 -0.655 0.000 0.681 23 V HN 0.192 nan 8.190 nan 0.000 0.459 24 T N -2.753 111.675 114.554 -0.209 0.000 2.843 24 T HA 0.560 4.916 4.350 0.009 0.000 0.302 24 T C -2.738 171.961 174.700 -0.003 0.000 1.232 24 T CA -0.789 61.260 62.100 -0.086 0.000 1.009 24 T CB 1.875 70.692 68.868 -0.085 0.000 1.254 24 T HN 0.147 nan 8.240 nan 0.000 0.504 25 P HA 0.189 nan 4.420 nan 0.000 0.266 25 P C 0.689 178.007 177.300 0.030 0.000 1.381 25 P CA -0.101 63.013 63.100 0.025 0.000 0.940 25 P CB -0.164 31.543 31.700 0.012 0.000 1.435 26 T N -3.115 111.459 114.554 0.033 0.000 3.069 26 T HA 0.302 4.657 4.350 0.009 0.000 0.252 26 T C 0.872 175.610 174.700 0.063 0.000 1.053 26 T CA -0.215 61.907 62.100 0.037 0.000 0.964 26 T CB 0.522 69.405 68.868 0.024 0.000 1.005 26 T HN 0.038 nan 8.240 nan 0.000 0.532 27 R N 0.671 121.229 120.500 0.097 0.000 2.795 27 R HA 0.806 5.151 4.340 0.009 0.000 0.268 27 R C -1.261 175.128 176.300 0.147 0.000 1.041 27 R CA -0.927 55.259 56.100 0.144 0.000 0.927 27 R CB 2.026 32.478 30.300 0.253 0.000 1.235 27 R HN 0.371 nan 8.270 nan 0.000 0.463 28 M N -0.687 118.970 119.600 0.095 0.000 2.643 28 M HA 0.467 4.952 4.480 0.009 0.000 0.276 28 M C -1.628 174.606 176.300 -0.109 0.000 1.200 28 M CA -0.983 54.329 55.300 0.021 0.000 0.863 28 M CB 1.620 34.218 32.600 -0.002 0.000 1.711 28 M HN 0.291 nan 8.290 nan 0.000 0.492 29 L N 0.949 122.057 121.223 -0.191 0.000 2.448 29 L HA 0.779 5.124 4.340 0.009 0.000 0.258 29 L C -0.278 176.367 176.870 -0.375 0.000 1.104 29 L CA -1.157 53.494 54.840 -0.315 0.000 0.800 29 L CB 1.717 43.580 42.059 -0.327 0.000 1.241 29 L HN 0.701 nan 8.230 nan 0.000 0.472 30 V N -0.287 119.276 119.914 -0.586 0.000 2.939 30 V HA 0.087 4.212 4.120 0.009 0.000 0.320 30 V C 0.191 175.783 176.094 -0.837 0.000 1.101 30 V CA -0.590 61.271 62.300 -0.733 0.000 1.345 30 V CB 0.643 31.813 31.823 -1.088 0.000 1.079 30 V HN 0.863 nan 8.190 nan 0.000 0.549 31 c N 1.075 119.190 118.600 -0.809 0.000 2.877 31 c HA 0.681 5.256 4.570 0.009 0.000 0.302 31 c C 1.341 174.673 174.090 -1.264 0.000 1.416 31 c CA 0.773 56.405 56.329 -1.161 0.000 2.113 31 c CB -0.073 41.294 42.510 -1.904 0.000 2.271 31 c HN 1.010 nan 8.230 nan 0.000 0.729 32 G N -0.890 106.930 108.800 -1.633 0.000 2.338 32 G HA2 0.508 4.473 3.960 0.009 0.000 0.295 32 G HA3 0.508 4.473 3.960 0.009 0.000 0.295 32 G C -2.104 172.102 174.900 -1.158 0.000 1.461 32 G CA -0.507 43.801 45.100 -1.320 0.000 0.817 32 G HN 0.454 nan 8.290 nan 0.000 0.556 33 I N 0.828 121.159 120.570 -0.398 0.000 2.509 33 I HA 0.790 4.965 4.170 0.009 0.000 0.293 33 I C 0.495 176.772 176.117 0.267 0.000 1.020 33 I CA -0.636 60.674 61.300 0.016 0.000 1.088 33 I CB 1.881 39.926 38.000 0.076 0.000 1.267 33 I HN 0.961 nan 8.210 nan 0.000 0.430 34 A N 4.574 127.628 122.820 0.390 0.000 2.380 34 A HA 0.999 5.324 4.320 0.009 0.000 0.315 34 A C -1.026 176.658 177.584 0.167 0.000 1.101 34 A CA -0.512 51.692 52.037 0.279 0.000 0.771 34 A CB 1.516 20.642 19.000 0.210 0.000 1.287 34 A HN 0.824 nan 8.150 nan 0.000 0.436 35 A N 1.127 124.016 122.820 0.115 0.000 2.401 35 A HA 0.722 5.047 4.320 0.009 0.000 0.310 35 A C -0.431 177.173 177.584 0.034 0.000 1.075 35 A CA -0.653 51.423 52.037 0.066 0.000 0.746 35 A CB 1.168 20.212 19.000 0.074 0.000 1.277 35 A HN 0.770 nan 8.150 nan 0.000 0.425 36 K N 2.239 122.639 120.400 0.001 0.000 2.185 36 K HA 0.531 4.856 4.320 0.009 0.000 0.269 36 K C -0.835 175.762 176.600 -0.006 0.000 0.987 36 K CA -0.547 55.737 56.287 -0.004 0.000 0.865 36 K CB 0.616 33.105 32.500 -0.018 0.000 1.090 36 K HN 0.653 nan 8.250 nan 0.000 0.450 37 L N 2.586 123.811 121.223 0.003 0.000 2.492 37 L HA 0.001 4.346 4.340 0.009 0.000 0.280 37 L C 1.638 178.505 176.870 -0.004 0.000 1.240 37 L CA 1.886 56.729 54.840 0.004 0.000 0.831 37 L CB 0.420 42.485 42.059 0.009 0.000 1.100 37 L HN 1.103 nan 8.230 nan 0.000 0.505 38 G N 1.190 109.988 108.800 -0.003 0.000 2.609 38 G HA2 -0.345 3.621 3.960 0.009 0.000 0.235 38 G HA3 -0.345 3.621 3.960 0.009 0.000 0.235 38 G C 0.613 175.504 174.900 -0.015 0.000 1.177 38 G CA 0.249 45.345 45.100 -0.007 0.000 0.707 38 G HN 1.127 nan 8.290 nan 0.000 0.513 39 A N 1.209 124.014 122.820 -0.025 0.000 2.580 39 A HA 0.575 4.900 4.320 0.009 0.000 0.244 39 A C 1.072 178.626 177.584 -0.050 0.000 1.045 39 A CA 1.492 53.504 52.037 -0.042 0.000 0.761 39 A CB -0.109 18.855 19.000 -0.061 0.000 0.962 39 A HN 2.222 nan 8.150 nan 0.000 0.512 40 A N 2.339 125.134 122.820 -0.042 0.000 2.332 40 A HA 0.568 4.893 4.320 0.009 0.000 0.258 40 A C 1.560 179.108 177.584 -0.060 0.000 1.087 40 A CA 0.177 52.194 52.037 -0.033 0.000 0.802 40 A CB -0.010 18.981 19.000 -0.016 0.000 1.042 40 A HN 2.078 nan 8.150 nan 0.000 0.489 41 A N 0.532 123.335 122.820 -0.029 0.000 2.125 41 A HA -0.034 4.291 4.320 0.009 0.000 0.219 41 A C 2.175 179.767 177.584 0.014 0.000 1.156 41 A CA 2.122 54.155 52.037 -0.008 0.000 0.671 41 A CB -0.908 18.149 19.000 0.095 0.000 0.794 41 A HN 1.357 nan 8.150 nan 0.000 0.459 42 S N -0.672 115.030 115.700 0.002 0.000 2.395 42 S HA 0.017 4.492 4.470 0.009 0.000 0.225 42 S C 1.245 175.840 174.600 -0.008 0.000 1.027 42 S CA 0.599 58.806 58.200 0.012 0.000 0.965 42 S CB -0.655 62.550 63.200 0.008 0.000 0.812 42 S HN 0.425 nan 8.310 nan 0.000 0.482 43 S N 3.408 119.084 115.700 -0.040 0.000 2.549 43 S HA 0.181 4.656 4.470 0.009 0.000 0.286 43 S C -1.152 173.402 174.600 -0.077 0.000 1.314 43 S CA -1.207 56.962 58.200 -0.051 0.000 1.062 43 S CB 0.867 64.031 63.200 -0.061 0.000 0.865 43 S HN 0.275 nan 8.310 nan 0.000 0.498 44 P HA 0.049 nan 4.420 nan 0.000 0.231 44 P C 0.130 177.409 177.300 -0.035 0.000 1.168 44 P CA 0.565 63.658 63.100 -0.013 0.000 0.779 44 P CB 0.114 31.818 31.700 0.007 0.000 0.844 45 D N 0.276 120.640 120.400 -0.059 0.000 2.363 45 D HA 0.061 4.706 4.640 0.009 0.000 0.220 45 D C 1.750 177.996 176.300 -0.091 0.000 0.994 45 D CA 0.484 54.453 54.000 -0.051 0.000 0.890 45 D CB -0.330 40.446 40.800 -0.040 0.000 0.906 45 D HN 0.149 nan 8.370 nan 0.000 0.530 46 A N 0.053 122.737 122.820 -0.227 0.000 2.251 46 A HA -0.010 4.315 4.320 0.009 0.000 0.209 46 A C 0.173 177.485 177.584 -0.453 0.000 1.187 46 A CA 0.333 52.149 52.037 -0.369 0.000 0.823 46 A CB -0.060 18.629 19.000 -0.519 0.000 0.846 46 A HN 0.157 nan 8.150 nan 0.000 0.486 47 H N -0.615 118.485 119.070 0.051 0.000 2.695 47 H HA 0.252 4.813 4.556 0.009 0.000 0.222 47 H C -1.275 174.102 175.328 0.082 0.000 1.412 47 H CA -0.596 55.489 56.048 0.062 0.000 1.347 47 H CB -0.279 29.510 29.762 0.045 0.000 1.858 47 H HN 0.019 nan 8.280 nan 0.000 0.519 48 V N 4.424 124.448 119.914 0.185 0.000 2.334 48 V HA 0.214 4.339 4.120 0.009 0.000 0.267 48 V C -1.884 174.385 176.094 0.293 0.000 1.040 48 V CA -1.342 61.070 62.300 0.187 0.000 0.866 48 V CB 1.322 33.219 31.823 0.124 0.000 1.019 48 V HN 0.276 nan 8.190 nan 0.000 0.468 49 P HA 0.541 nan 4.420 nan 0.000 0.276 49 P C -0.976 176.527 177.300 0.339 0.000 1.244 49 P CA -0.057 63.182 63.100 0.233 0.000 0.801 49 P CB 1.385 33.230 31.700 0.242 0.000 1.006 50 F N -1.725 118.205 119.950 -0.034 0.000 2.926 50 F HA 0.725 5.257 4.527 0.008 0.000 0.321 50 F C -1.683 174.020 175.800 -0.161 0.000 1.168 50 F CA -0.903 57.068 58.000 -0.047 0.000 0.890 50 F CB 0.315 39.313 39.000 -0.002 0.000 1.357 50 F HN 0.402 nan 8.300 nan 0.000 0.468 51 c N 0.146 118.866 118.600 0.200 0.000 3.253 51 c HA 0.791 5.366 4.570 0.009 0.000 0.342 51 c C -1.377 172.835 174.090 0.205 0.000 1.306 51 c CA -1.233 55.060 56.329 -0.060 0.000 1.207 51 c CB 1.126 43.495 42.510 -0.235 0.000 1.479 51 c HN 1.011 nan 8.230 nan 0.000 0.469 52 F N -0.406 119.503 119.950 -0.068 0.000 2.664 52 F HA 0.878 5.409 4.527 0.006 0.000 0.317 52 F C 0.213 175.947 175.800 -0.110 0.000 1.108 52 F CA -0.739 57.227 58.000 -0.058 0.000 0.957 52 F CB 0.548 39.543 39.000 -0.009 0.000 1.365 52 F HN 0.796 nan 8.300 nan 0.000 0.475 53 G N 0.520 109.446 108.800 0.211 0.000 2.448 53 G HA2 0.530 4.495 3.960 0.009 0.000 0.285 53 G HA3 0.530 4.495 3.960 0.009 0.000 0.285 53 G C -1.738 173.255 174.900 0.155 0.000 1.176 53 G CA -0.847 44.298 45.100 0.076 0.000 0.852 53 G HN 0.895 nan 8.290 nan 0.000 0.530 54 K N 0.895 121.340 120.400 0.074 0.000 2.507 54 K HA 0.277 4.603 4.320 0.009 0.000 0.251 54 K C -1.665 174.978 176.600 0.071 0.000 0.943 54 K CA -0.760 55.577 56.287 0.083 0.000 0.794 54 K CB 2.033 34.552 32.500 0.031 0.000 1.188 54 K HN 0.434 nan 8.250 nan 0.000 0.428 55 D N 4.578 125.022 120.400 0.073 0.000 2.295 55 D HA 0.119 4.764 4.640 0.009 0.000 0.248 55 D C 0.656 176.985 176.300 0.048 0.000 1.154 55 D CA -0.235 53.804 54.000 0.064 0.000 0.857 55 D CB 0.948 41.782 40.800 0.057 0.000 1.117 55 D HN 0.574 nan 8.370 nan 0.000 0.468 56 L N 3.361 124.611 121.223 0.045 0.000 2.645 56 L HA 0.084 4.429 4.340 0.009 0.000 0.235 56 L C 1.792 178.679 176.870 0.028 0.000 1.150 56 L CA 0.326 55.186 54.840 0.033 0.000 0.911 56 L CB -0.071 42.007 42.059 0.031 0.000 1.077 56 L HN 0.311 nan 8.230 nan 0.000 0.438 57 K N -0.009 120.409 120.400 0.029 0.000 2.276 57 K HA 0.086 4.412 4.320 0.009 0.000 0.198 57 K C 1.003 177.616 176.600 0.022 0.000 1.052 57 K CA 0.010 56.311 56.287 0.023 0.000 0.984 57 K CB 0.461 32.974 32.500 0.023 0.000 0.836 57 K HN 0.055 nan 8.250 nan 0.000 0.490 58 R N 3.055 123.570 120.500 0.026 0.000 2.230 58 R HA 0.145 4.490 4.340 0.009 0.000 0.337 58 R C -2.497 173.818 176.300 0.024 0.000 1.063 58 R CA -1.760 54.354 56.100 0.024 0.000 0.935 58 R CB 0.627 30.942 30.300 0.026 0.000 1.121 58 R HN -0.052 nan 8.270 nan 0.000 0.486 59 P HA 0.242 nan 4.420 nan 0.000 0.271 59 P C -0.158 177.154 177.300 0.020 0.000 1.220 59 P CA 0.287 63.398 63.100 0.019 0.000 0.768 59 P CB 1.476 33.186 31.700 0.015 0.000 0.848 60 G N 1.725 110.538 108.800 0.022 0.000 2.331 60 G HA2 0.064 4.029 3.960 0.009 0.000 0.402 60 G HA3 0.064 4.029 3.960 0.009 0.000 0.402 60 G C -1.373 173.547 174.900 0.032 0.000 1.275 60 G CA -0.766 44.349 45.100 0.024 0.000 1.003 60 G HN 0.483 nan 8.290 nan 0.000 0.500 61 S N 0.146 115.867 115.700 0.035 0.000 2.437 61 S HA 0.703 5.178 4.470 0.009 0.000 0.305 61 S C 0.696 175.327 174.600 0.051 0.000 1.109 61 S CA 0.213 58.442 58.200 0.048 0.000 1.099 61 S CB 1.303 64.533 63.200 0.050 0.000 1.004 61 S HN 1.738 nan 8.310 nan 0.000 0.475 62 S N 3.587 119.331 115.700 0.073 0.000 2.576 62 S HA 0.185 4.660 4.470 0.009 0.000 0.272 62 S C -2.101 172.524 174.600 0.042 0.000 1.352 62 S CA -0.714 57.523 58.200 0.062 0.000 1.021 62 S CB 0.138 63.403 63.200 0.108 0.000 0.887 62 S HN 0.357 nan 8.310 nan 0.000 0.542 63 P HA -0.010 nan 4.420 nan 0.000 0.220 63 P C 1.351 178.628 177.300 -0.038 0.000 1.148 63 P CA 1.277 64.365 63.100 -0.019 0.000 0.803 63 P CB 0.006 31.680 31.700 -0.043 0.000 0.782 64 M N -1.552 117.995 119.600 -0.088 0.000 2.419 64 M HA -0.090 4.395 4.480 0.009 0.000 0.264 64 M C 1.841 178.165 176.300 0.039 0.000 1.082 64 M CA 1.417 56.595 55.300 -0.203 0.000 1.119 64 M CB -0.405 31.796 32.600 -0.666 0.000 1.398 64 M HN 0.010 nan 8.290 nan 0.000 0.453 65 E N 0.012 120.337 120.200 0.208 0.000 2.008 65 E HA -0.139 4.216 4.350 0.009 0.000 0.191 65 E C 1.959 178.655 176.600 0.159 0.000 0.986 65 E CA 1.223 57.794 56.400 0.285 0.000 0.807 65 E CB -0.025 29.797 29.700 0.204 0.000 0.766 65 E HN 0.194 nan 8.360 nan 0.000 0.450 66 V N 1.707 121.681 119.914 0.099 0.000 2.363 66 V HA -0.350 3.775 4.120 0.009 0.000 0.254 66 V C 2.325 178.459 176.094 0.066 0.000 1.074 66 V CA 2.133 64.474 62.300 0.068 0.000 1.069 66 V CB -0.494 31.353 31.823 0.041 0.000 0.659 66 V HN 0.371 nan 8.190 nan 0.000 0.455 67 M N -0.954 118.679 119.600 0.056 0.000 2.216 67 M HA -0.051 4.434 4.480 0.009 0.000 0.264 67 M C 2.140 178.495 176.300 0.093 0.000 1.080 67 M CA 1.590 56.918 55.300 0.046 0.000 1.153 67 M CB -0.148 32.453 32.600 0.000 0.000 1.356 67 M HN 0.348 nan 8.290 nan 0.000 0.432 68 L N 1.044 122.347 121.223 0.133 0.000 1.997 68 L HA -0.261 4.084 4.340 0.009 0.000 0.216 68 L C 2.320 179.322 176.870 0.221 0.000 1.074 68 L CA 2.080 57.037 54.840 0.196 0.000 0.763 68 L CB -0.978 41.255 42.059 0.289 0.000 0.890 68 L HN 0.301 nan 8.230 nan 0.000 0.434 69 R N -0.784 119.836 120.500 0.199 0.000 2.115 69 R HA -0.214 4.132 4.340 0.009 0.000 0.239 69 R C 2.272 178.685 176.300 0.189 0.000 1.133 69 R CA 2.136 58.367 56.100 0.218 0.000 0.935 69 R CB -0.880 29.506 30.300 0.144 0.000 0.853 69 R HN 0.599 nan 8.270 nan 0.000 0.433 70 A N 0.024 122.916 122.820 0.120 0.000 1.883 70 A HA -0.180 4.145 4.320 0.009 0.000 0.217 70 A C 2.268 179.905 177.584 0.087 0.000 1.186 70 A CA 2.131 54.215 52.037 0.078 0.000 0.624 70 A CB -0.923 18.109 19.000 0.053 0.000 0.822 70 A HN 0.330 nan 8.150 nan 0.000 0.444 71 V N -3.563 116.421 119.914 0.118 0.000 2.667 71 V HA -0.080 4.045 4.120 0.009 0.000 0.252 71 V C 2.177 178.385 176.094 0.191 0.000 1.065 71 V CA 1.728 64.100 62.300 0.120 0.000 1.083 71 V CB -1.135 30.751 31.823 0.106 0.000 0.692 71 V HN 0.423 nan 8.190 nan 0.000 0.468 72 F N 1.126 121.108 119.950 0.053 0.000 2.053 72 F HA 0.038 4.571 4.527 0.008 0.000 0.292 72 F C 2.344 178.168 175.800 0.040 0.000 1.125 72 F CA 1.865 59.899 58.000 0.057 0.000 1.193 72 F CB -0.554 38.483 39.000 0.062 0.000 0.996 72 F HN 0.005 nan 8.300 nan 0.000 0.470 73 M N 0.293 119.768 119.600 -0.209 0.000 2.143 73 M HA -0.229 4.257 4.480 0.009 0.000 0.258 73 M C 1.745 177.933 176.300 -0.187 0.000 1.071 73 M CA 1.590 56.684 55.300 -0.344 0.000 1.088 73 M CB -1.202 31.305 32.600 -0.155 0.000 1.360 73 M HN 0.321 nan 8.290 nan 0.000 0.404 74 Q N -0.445 119.316 119.800 -0.065 0.000 2.319 74 Q HA 0.052 4.397 4.340 0.009 0.000 0.202 74 Q C 0.093 176.093 176.000 0.000 0.000 0.896 74 Q CA 0.066 55.851 55.803 -0.029 0.000 0.942 74 Q CB 0.360 29.097 28.738 -0.001 0.000 1.083 74 Q HN 0.441 nan 8.270 nan 0.000 0.510 75 Q N 0.734 120.553 119.800 0.031 0.000 2.453 75 Q HA -0.188 4.157 4.340 0.009 0.000 0.294 75 Q C -0.507 175.529 176.000 0.061 0.000 1.295 75 Q CA 0.726 56.570 55.803 0.068 0.000 0.853 75 Q CB -1.189 27.575 28.738 0.043 0.000 1.193 75 Q HN 0.295 nan 8.270 nan 0.000 0.461 76 R N 0.527 121.067 120.500 0.066 0.000 2.441 76 R HA 0.402 4.747 4.340 0.009 0.000 0.284 76 R C -2.007 174.326 176.300 0.055 0.000 1.070 76 R CA -1.599 54.531 56.100 0.050 0.000 1.047 76 R CB 0.324 30.653 30.300 0.048 0.000 1.016 76 R HN 0.052 nan 8.270 nan 0.000 0.477 77 P HA 0.464 nan 4.420 nan 0.000 0.280 77 P C -0.950 176.366 177.300 0.026 0.000 1.272 77 P CA -0.559 62.562 63.100 0.035 0.000 0.819 77 P CB 0.786 32.502 31.700 0.026 0.000 1.122 78 L N -3.004 118.229 121.223 0.017 0.000 2.671 78 L HA 0.640 4.985 4.340 0.009 0.000 0.259 78 L C -0.648 176.228 176.870 0.009 0.000 1.021 78 L CA -1.203 53.643 54.840 0.009 0.000 0.871 78 L CB 1.923 43.981 42.059 -0.002 0.000 1.472 78 L HN 0.070 nan 8.230 nan 0.000 0.410 79 R N 1.351 121.871 120.500 0.032 0.000 2.229 79 R HA 0.761 5.107 4.340 0.009 0.000 0.328 79 R C -1.230 175.138 176.300 0.113 0.000 1.009 79 R CA -0.294 55.852 56.100 0.078 0.000 0.864 79 R CB 1.168 31.553 30.300 0.142 0.000 1.085 79 R HN 0.657 nan 8.270 nan 0.000 0.453 80 M N 4.055 123.704 119.600 0.081 0.000 2.321 80 M HA 0.385 4.870 4.480 0.009 0.000 0.315 80 M C -1.202 175.184 176.300 0.144 0.000 1.052 80 M CA -0.639 54.709 55.300 0.082 0.000 0.936 80 M CB 1.967 34.500 32.600 -0.112 0.000 1.639 80 M HN 0.303 nan 8.290 nan 0.000 0.433 81 F N 4.846 124.731 119.950 -0.107 0.000 2.293 81 F HA 0.523 5.056 4.527 0.009 0.000 0.370 81 F C -0.429 175.323 175.800 -0.080 0.000 1.090 81 F CA -0.953 57.003 58.000 -0.074 0.000 1.133 81 F CB 0.445 39.410 39.000 -0.059 0.000 1.360 81 F HN 0.366 nan 8.300 nan 0.000 0.489 82 L N 1.148 122.387 121.223 0.027 0.000 2.342 82 L HA 1.111 5.456 4.340 0.009 0.000 0.271 82 L C 0.272 177.136 176.870 -0.009 0.000 1.008 82 L CA -0.902 53.941 54.840 0.005 0.000 0.818 82 L CB 1.734 43.780 42.059 -0.023 0.000 1.296 82 L HN 0.660 nan 8.230 nan 0.000 0.427 83 G N 1.670 110.477 108.800 0.011 0.000 2.462 83 G HA2 -0.039 3.926 3.960 0.009 0.000 0.685 83 G HA3 -0.039 3.926 3.960 0.009 0.000 0.685 83 G C -2.707 172.210 174.900 0.029 0.000 1.295 83 G CA -0.178 44.919 45.100 -0.004 0.000 0.941 83 G HN 0.562 nan 8.290 nan 0.000 0.554 84 P HA 0.131 nan 4.420 nan 0.000 0.245 84 P C 0.505 177.814 177.300 0.016 0.000 1.203 84 P CA 0.482 63.586 63.100 0.008 0.000 0.792 84 P CB 0.228 31.948 31.700 0.034 0.000 0.997 85 K N 0.634 121.056 120.400 0.037 0.000 2.258 85 K HA 0.228 4.554 4.320 0.009 0.000 0.264 85 K C 0.441 177.070 176.600 0.049 0.000 1.007 85 K CA 0.030 56.347 56.287 0.049 0.000 0.941 85 K CB 0.544 33.086 32.500 0.069 0.000 0.966 85 K HN 0.107 nan 8.250 nan 0.000 0.480 86 Q N 1.469 121.302 119.800 0.055 0.000 2.365 86 Q HA 0.495 4.840 4.340 0.009 0.000 0.269 86 Q C -1.031 175.012 176.000 0.072 0.000 1.061 86 Q CA -0.650 55.188 55.803 0.058 0.000 0.816 86 Q CB 1.907 30.672 28.738 0.046 0.000 1.325 86 Q HN 0.387 nan 8.270 nan 0.000 0.446 87 L N 0.593 121.858 121.223 0.070 0.000 2.333 87 L HA 0.606 4.952 4.340 0.009 0.000 0.263 87 L C -0.563 176.355 176.870 0.079 0.000 1.014 87 L CA -0.799 54.081 54.840 0.067 0.000 0.820 87 L CB 2.650 44.708 42.059 -0.001 0.000 1.352 87 L HN 0.590 nan 8.230 nan 0.000 0.421 88 T N 1.332 115.938 114.554 0.087 0.000 2.767 88 T HA 0.538 4.894 4.350 0.009 0.000 0.288 88 T C -0.925 173.857 174.700 0.137 0.000 0.963 88 T CA -0.227 61.926 62.100 0.089 0.000 1.019 88 T CB 0.860 69.768 68.868 0.066 0.000 0.923 88 T HN 0.345 nan 8.240 nan 0.000 0.468 89 F N 2.376 122.294 119.950 -0.053 0.000 2.605 89 F HA 0.544 5.076 4.527 0.008 0.000 0.320 89 F C -0.083 175.673 175.800 -0.074 0.000 1.159 89 F CA -0.943 57.007 58.000 -0.083 0.000 0.999 89 F CB 1.460 40.383 39.000 -0.128 0.000 1.258 89 F HN 0.546 nan 8.300 nan 0.000 0.464 90 E N 4.151 123.949 120.200 -0.670 0.000 2.513 90 E HA -0.104 4.251 4.350 0.009 0.000 0.257 90 E C 0.919 177.303 176.600 -0.360 0.000 1.098 90 E CA 1.611 57.604 56.400 -0.678 0.000 0.752 90 E CB -1.386 27.621 29.700 -1.155 0.000 1.324 90 E HN 1.941 nan 8.360 nan 0.000 0.403 91 G N -0.812 107.866 108.800 -0.204 0.000 2.168 91 G HA2 -0.355 3.611 3.960 0.009 0.000 0.257 91 G HA3 -0.355 3.611 3.960 0.009 0.000 0.257 91 G C 0.154 175.000 174.900 -0.091 0.000 0.997 91 G CA 0.972 46.004 45.100 -0.114 0.000 0.708 91 G HN 0.271 nan 8.290 nan 0.000 0.520 92 K N -0.415 119.926 120.400 -0.098 0.000 2.466 92 K HA 0.604 4.929 4.320 0.009 0.000 0.260 92 K C -2.889 173.716 176.600 0.009 0.000 1.011 92 K CA -2.074 54.184 56.287 -0.048 0.000 0.871 92 K CB 2.246 34.704 32.500 -0.070 0.000 1.404 92 K HN 0.044 nan 8.250 nan 0.000 0.450 93 P HA 0.363 nan 4.420 nan 0.000 0.279 93 P C -1.301 176.049 177.300 0.083 0.000 1.239 93 P CA -0.395 62.737 63.100 0.054 0.000 0.789 93 P CB 1.162 32.885 31.700 0.039 0.000 0.933 94 A N 3.685 126.567 122.820 0.103 0.000 2.488 94 A HA 0.510 4.836 4.320 0.009 0.000 0.298 94 A C -0.557 177.095 177.584 0.112 0.000 1.044 94 A CA -0.811 51.305 52.037 0.132 0.000 0.693 94 A CB 0.791 19.899 19.000 0.181 0.000 1.272 94 A HN 0.428 nan 8.150 nan 0.000 0.402 95 L N 2.295 123.591 121.223 0.121 0.000 2.530 95 L HA 0.160 4.505 4.340 0.009 0.000 0.273 95 L C 1.026 177.970 176.870 0.125 0.000 1.141 95 L CA 0.091 54.989 54.840 0.097 0.000 0.905 95 L CB 0.192 42.291 42.059 0.066 0.000 1.202 95 L HN 0.838 nan 8.230 nan 0.000 0.473 96 E N 3.805 124.063 120.200 0.097 0.000 2.529 96 E HA -0.007 4.349 4.350 0.009 0.000 0.259 96 E C -0.653 176.010 176.600 0.105 0.000 0.966 96 E CA -0.189 56.276 56.400 0.110 0.000 0.937 96 E CB 0.645 30.394 29.700 0.083 0.000 0.923 96 E HN 0.485 nan 8.360 nan 0.000 0.468 97 L N 6.112 127.418 121.223 0.139 0.000 2.312 97 L HA 0.225 4.570 4.340 0.009 0.000 0.281 97 L C 0.908 177.774 176.870 -0.008 0.000 1.070 97 L CA -0.191 54.672 54.840 0.040 0.000 0.805 97 L CB 0.817 42.877 42.059 0.003 0.000 1.174 97 L HN 0.711 nan 8.230 nan 0.000 0.434 98 I N 0.717 121.275 120.570 -0.021 0.000 4.456 98 I HA 0.399 4.575 4.170 0.009 0.000 0.329 98 I C 0.273 176.321 176.117 -0.115 0.000 1.313 98 I CA -0.333 60.941 61.300 -0.043 0.000 1.205 98 I CB 0.542 38.553 38.000 0.019 0.000 1.179 98 I HN 0.578 nan 8.210 nan 0.000 0.419 99 R N 2.518 122.940 120.500 -0.129 0.000 2.858 99 R HA 0.546 4.891 4.340 0.009 0.000 0.252 99 R C -1.905 174.284 176.300 -0.184 0.000 1.063 99 R CA -0.535 55.428 56.100 -0.228 0.000 0.955 99 R CB 1.407 31.487 30.300 -0.367 0.000 1.259 99 R HN 0.350 nan 8.270 nan 0.000 0.477 100 M N 1.658 121.140 119.600 -0.197 0.000 2.575 100 M HA 0.755 5.240 4.480 0.009 0.000 0.284 100 M C -1.656 174.574 176.300 -0.117 0.000 1.253 100 M CA -1.054 54.179 55.300 -0.112 0.000 0.861 100 M CB 2.700 35.230 32.600 -0.118 0.000 1.733 100 M HN 0.197 nan 8.290 nan 0.000 0.462 101 V N 0.787 120.669 119.914 -0.054 0.000 2.777 101 V HA 0.316 4.441 4.120 0.009 0.000 0.306 101 V C -0.599 175.489 176.094 -0.011 0.000 1.112 101 V CA -0.576 61.696 62.300 -0.047 0.000 0.917 101 V CB 1.929 33.718 31.823 -0.057 0.000 1.018 101 V HN 1.016 nan 8.190 nan 0.000 0.426 102 E N 2.404 122.596 120.200 -0.012 0.000 2.442 102 E HA 0.038 4.393 4.350 0.009 0.000 0.262 102 E C -0.510 176.095 176.600 0.008 0.000 1.004 102 E CA -0.285 56.116 56.400 0.002 0.000 0.928 102 E CB 0.623 30.325 29.700 0.002 0.000 0.937 102 E HN 0.788 nan 8.360 nan 0.000 0.446 103 c N 4.089 122.697 118.600 0.013 0.000 2.576 103 c HA 0.055 4.631 4.570 0.009 0.000 0.401 103 c C 1.754 175.851 174.090 0.011 0.000 1.314 103 c CA -0.298 56.040 56.329 0.015 0.000 1.855 103 c CB 0.334 42.854 42.510 0.016 0.000 2.537 103 c HN 0.832 nan 8.230 nan 0.000 0.578 104 S N 1.618 117.324 115.700 0.010 0.000 2.421 104 S HA 0.360 4.836 4.470 0.009 0.000 0.224 104 S C 0.763 175.368 174.600 0.008 0.000 1.035 104 S CA 1.011 59.216 58.200 0.008 0.000 0.953 104 S CB 0.034 63.238 63.200 0.006 0.000 0.810 104 S HN 1.113 nan 8.310 nan 0.000 0.497 105 G N 0.265 109.070 108.800 0.009 0.000 2.342 105 G HA2 0.273 4.238 3.960 0.009 0.000 0.297 105 G HA3 0.273 4.238 3.960 0.009 0.000 0.297 105 G C -0.145 174.760 174.900 0.008 0.000 1.313 105 G CA -0.123 44.982 45.100 0.008 0.000 0.830 105 G HN 0.164 nan 8.290 nan 0.000 0.506 106 K N -0.346 120.058 120.400 0.006 0.000 2.211 106 K HA -0.171 4.154 4.320 0.009 0.000 0.204 106 K C 1.810 178.413 176.600 0.006 0.000 1.047 106 K CA 1.960 58.250 56.287 0.006 0.000 0.935 106 K CB -0.151 32.352 32.500 0.004 0.000 0.728 106 K HN 0.420 nan 8.250 nan 0.000 0.452 107 Q N 1.835 121.639 119.800 0.007 0.000 2.443 107 Q HA -0.183 4.162 4.340 0.009 0.000 0.213 107 Q C 0.642 176.648 176.000 0.011 0.000 0.982 107 Q CA 1.792 57.599 55.803 0.007 0.000 0.894 107 Q CB -0.277 28.465 28.738 0.006 0.000 0.947 107 Q HN 0.832 nan 8.270 nan 0.000 0.480 108 D N -2.087 118.321 120.400 0.013 0.000 2.460 108 D HA 0.066 4.711 4.640 0.009 0.000 0.263 108 D C -0.288 176.025 176.300 0.022 0.000 1.209 108 D CA -0.315 53.697 54.000 0.021 0.000 0.818 108 D CB -0.245 40.570 40.800 0.025 0.000 1.239 108 D HN 0.076 nan 8.370 nan 0.000 0.530 109 c N 2.444 121.052 118.600 0.015 0.000 3.445 109 c HA 0.422 4.997 4.570 0.009 0.000 0.213 109 c C -2.396 171.697 174.090 0.005 0.000 1.319 109 c CA -1.066 55.270 56.329 0.011 0.000 1.402 109 c CB 0.270 42.788 42.510 0.013 0.000 1.819 109 c HN 0.125 nan 8.230 nan 0.000 0.491 110 P HA 0.000 nan 4.420 nan 0.000 0.216 110 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 110 P CB 0.000 31.698 31.700 -0.003 0.000 0.726