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 2qnf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLLTGKLYKE EKQKFYDAQN GKCLICQREL NPDVQANHLD HDNELNGPKA DATA SEQUENCE GKVRGLLCNL CNAAEGQMKH KFNRSGLKGQ GVDYLEWLEN LLTYLKSDYT DATA SEQUENCE QNNIHPNFVG DKSKEFSRLG KEEMMAEMLQ RGFEYNESDT KTQLIASFKK DATA SEQUENCE QLRKSLK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.333 176.300 0.056 0.000 1.140 1 M CA 0.000 55.328 55.300 0.046 0.000 0.988 1 M CB 0.000 32.624 32.600 0.041 0.000 1.302 2 L N 2.969 124.221 121.223 0.047 0.000 2.281 2 L HA 0.396 4.740 4.340 0.007 0.000 0.285 2 L C 0.192 177.098 176.870 0.060 0.000 1.074 2 L CA 0.185 55.055 54.840 0.049 0.000 0.817 2 L CB 0.433 42.511 42.059 0.031 0.000 1.168 2 L HN 0.252 nan 8.230 nan 0.000 0.434 3 L N 5.170 126.444 121.223 0.086 0.000 2.858 3 L HA 0.045 4.389 4.340 0.007 0.000 0.243 3 L C 1.129 178.060 176.870 0.101 0.000 1.416 3 L CA -0.018 54.898 54.840 0.128 0.000 1.182 3 L CB -1.338 40.854 42.059 0.222 0.000 1.564 3 L HN 0.732 nan 8.230 nan 0.000 0.436 4 T N -0.342 114.244 114.554 0.054 0.000 2.715 4 T HA 0.411 4.765 4.350 0.007 0.000 0.320 4 T C 1.299 176.022 174.700 0.038 0.000 1.046 4 T CA 0.510 62.623 62.100 0.021 0.000 0.983 4 T CB 0.833 69.707 68.868 0.011 0.000 1.183 4 T HN 0.670 nan 8.240 nan 0.000 0.522 5 G N 1.350 110.159 108.800 0.016 0.000 2.596 5 G HA2 -0.371 3.593 3.960 0.007 0.000 0.334 5 G HA3 -0.371 3.593 3.960 0.007 0.000 0.334 5 G C 0.727 175.665 174.900 0.063 0.000 1.351 5 G CA 1.263 46.380 45.100 0.027 0.000 0.965 5 G HN 1.078 nan 8.290 nan 0.000 0.533 6 K N 0.103 120.541 120.400 0.062 0.000 2.439 6 K HA 0.294 4.618 4.320 0.007 0.000 0.197 6 K C 2.344 179.002 176.600 0.096 0.000 1.041 6 K CA 1.211 57.545 56.287 0.078 0.000 0.970 6 K CB -0.123 32.406 32.500 0.048 0.000 0.773 6 K HN 0.406 nan 8.250 nan 0.000 0.479 7 L N 0.498 121.777 121.223 0.093 0.000 2.551 7 L HA -0.162 4.182 4.340 0.007 0.000 0.230 7 L C 2.109 179.062 176.870 0.138 0.000 1.163 7 L CA 0.790 55.686 54.840 0.093 0.000 0.826 7 L CB -0.529 41.580 42.059 0.083 0.000 0.943 7 L HN 0.252 nan 8.230 nan 0.000 0.452 8 Y N 1.076 121.390 120.300 0.025 0.000 2.138 8 Y HA -0.196 4.356 4.550 0.004 0.000 0.286 8 Y C 2.533 178.456 175.900 0.039 0.000 1.115 8 Y CA 1.422 59.539 58.100 0.029 0.000 1.105 8 Y CB -0.112 38.355 38.460 0.013 0.000 1.004 8 Y HN -0.064 nan 8.280 nan 0.000 0.494 9 K N 0.204 120.624 120.400 0.033 0.000 2.074 9 K HA -0.236 4.088 4.320 0.007 0.000 0.209 9 K C 1.986 178.550 176.600 -0.060 0.000 1.048 9 K CA 2.051 58.305 56.287 -0.056 0.000 0.926 9 K CB -0.237 32.279 32.500 0.027 0.000 0.713 9 K HN 0.485 nan 8.250 nan 0.000 0.444 10 E N 0.748 120.941 120.200 -0.012 0.000 2.012 10 E HA -0.252 4.102 4.350 0.007 0.000 0.197 10 E C 2.043 178.641 176.600 -0.004 0.000 1.007 10 E CA 1.372 57.767 56.400 -0.007 0.000 0.816 10 E CB -0.073 29.633 29.700 0.010 0.000 0.762 10 E HN 0.228 nan 8.360 nan 0.000 0.451 11 E N 1.295 121.503 120.200 0.013 0.000 2.253 11 E HA -0.255 4.099 4.350 0.007 0.000 0.202 11 E C 1.660 178.339 176.600 0.133 0.000 1.014 11 E CA 1.565 58.007 56.400 0.070 0.000 0.823 11 E CB 0.038 29.806 29.700 0.113 0.000 0.736 11 E HN 0.089 nan 8.360 nan 0.000 0.478 12 K N -0.497 119.904 120.400 0.001 0.000 1.984 12 K HA -0.197 4.127 4.320 0.007 0.000 0.209 12 K C 2.279 178.939 176.600 0.100 0.000 1.046 12 K CA 1.430 57.730 56.287 0.021 0.000 0.934 12 K CB -0.232 32.190 32.500 -0.129 0.000 0.717 12 K HN 0.048 nan 8.250 nan 0.000 0.438 13 Q N 1.604 121.418 119.800 0.023 0.000 2.082 13 Q HA -0.238 4.106 4.340 0.007 0.000 0.211 13 Q C 1.703 177.761 176.000 0.097 0.000 1.002 13 Q CA 2.068 57.886 55.803 0.026 0.000 0.868 13 Q CB -0.033 28.689 28.738 -0.027 0.000 0.931 13 Q HN 0.139 nan 8.270 nan 0.000 0.414 14 K N -0.940 119.486 120.400 0.042 0.000 2.032 14 K HA -0.215 4.109 4.320 0.007 0.000 0.218 14 K C 1.956 178.546 176.600 -0.017 0.000 1.054 14 K CA 1.871 58.141 56.287 -0.028 0.000 0.941 14 K CB -0.459 31.960 32.500 -0.136 0.000 0.720 14 K HN 0.223 nan 8.250 nan 0.000 0.449 15 F N -0.444 119.531 119.950 0.042 0.000 2.269 15 F HA -0.188 4.344 4.527 0.007 0.000 0.301 15 F C 2.269 178.112 175.800 0.072 0.000 1.082 15 F CA 1.079 59.104 58.000 0.042 0.000 1.360 15 F CB -0.408 38.608 39.000 0.027 0.000 1.041 15 F HN 0.149 nan 8.300 nan 0.000 0.512 16 Y N 0.727 121.109 120.300 0.138 0.000 2.263 16 Y HA -0.188 4.367 4.550 0.007 0.000 0.292 16 Y C 2.012 177.937 175.900 0.042 0.000 1.130 16 Y CA 1.549 59.692 58.100 0.072 0.000 1.179 16 Y CB -0.369 38.112 38.460 0.035 0.000 0.998 16 Y HN -0.061 nan 8.280 nan 0.000 0.532 17 D N 0.219 120.752 120.400 0.222 0.000 2.084 17 D HA -0.115 4.529 4.640 0.007 0.000 0.199 17 D C 2.329 178.633 176.300 0.007 0.000 0.981 17 D CA 1.577 55.641 54.000 0.106 0.000 0.841 17 D CB -0.845 40.013 40.800 0.096 0.000 0.997 17 D HN 0.387 nan 8.370 nan 0.000 0.454 18 A N 0.723 123.542 122.820 -0.000 0.000 2.093 18 A HA -0.240 4.084 4.320 0.007 0.000 0.222 18 A C 1.827 179.405 177.584 -0.008 0.000 1.162 18 A CA 1.526 53.551 52.037 -0.020 0.000 0.655 18 A CB -0.592 18.376 19.000 -0.053 0.000 0.805 18 A HN 0.321 nan 8.150 nan 0.000 0.461 19 Q N -1.405 118.386 119.800 -0.015 0.000 2.319 19 Q HA 0.127 4.471 4.340 0.007 0.000 0.202 19 Q C -0.319 175.608 176.000 -0.121 0.000 0.896 19 Q CA 0.140 55.917 55.803 -0.043 0.000 0.942 19 Q CB -0.021 28.708 28.738 -0.014 0.000 1.083 19 Q HN 0.815 nan 8.270 nan 0.000 0.510 20 N N -0.141 118.470 118.700 -0.147 0.000 2.714 20 N HA -0.230 4.514 4.740 0.007 0.000 0.250 20 N C 0.337 175.681 175.510 -0.277 0.000 1.117 20 N CA -0.102 52.851 53.050 -0.162 0.000 0.719 20 N CB -0.998 37.435 38.487 -0.089 0.000 1.081 20 N HN 0.558 nan 8.380 nan 0.000 0.557 21 G N -0.647 107.812 108.800 -0.568 0.000 2.160 21 G HA2 -0.341 3.623 3.960 0.007 0.000 0.251 21 G HA3 -0.341 3.623 3.960 0.007 0.000 0.251 21 G C -0.195 174.507 174.900 -0.330 0.000 1.008 21 G CA 0.697 45.349 45.100 -0.746 0.000 0.724 21 G HN 0.325 nan 8.290 nan 0.000 0.514 22 K N -0.446 119.817 120.400 -0.229 0.000 2.203 22 K HA 0.572 4.896 4.320 0.007 0.000 0.251 22 K C 0.303 176.858 176.600 -0.074 0.000 0.944 22 K CA -0.793 55.427 56.287 -0.112 0.000 0.829 22 K CB 1.813 34.266 32.500 -0.079 0.000 1.125 22 K HN 0.419 nan 8.250 nan 0.000 0.430 23 C N 4.116 123.394 119.300 -0.038 0.000 2.499 23 C HA 0.248 4.712 4.460 0.007 0.000 0.386 23 C C 1.653 176.637 174.990 -0.010 0.000 1.293 23 C CA -0.661 58.349 59.018 -0.014 0.000 1.884 23 C CB -1.286 26.455 27.740 0.001 0.000 2.509 23 C HN 0.788 nan 8.230 nan 0.000 0.566 24 L N 6.098 127.318 121.223 -0.005 0.000 2.786 24 L HA 0.037 4.381 4.340 0.007 0.000 0.250 24 L C 1.056 177.926 176.870 -0.000 0.000 1.151 24 L CA 0.764 55.603 54.840 -0.002 0.000 0.910 24 L CB -0.795 41.264 42.059 0.001 0.000 1.082 24 L HN 0.794 nan 8.230 nan 0.000 0.433 25 I N -1.599 118.973 120.570 0.003 0.000 3.557 25 I HA -0.115 4.059 4.170 0.007 0.000 0.259 25 I C 2.158 178.279 176.117 0.007 0.000 1.108 25 I CA 0.286 61.590 61.300 0.006 0.000 1.536 25 I CB 0.082 38.091 38.000 0.014 0.000 1.727 25 I HN 0.269 nan 8.210 nan 0.000 0.408 26 C N 0.975 120.282 119.300 0.011 0.000 2.472 26 C HA 0.078 4.543 4.460 0.007 0.000 0.278 26 C C 1.318 176.309 174.990 0.003 0.000 1.447 26 C CA -0.302 58.722 59.018 0.010 0.000 1.773 26 C CB -0.666 27.083 27.740 0.015 0.000 1.793 26 C HN 0.714 nan 8.230 nan 0.000 0.544 27 Q N 0.028 119.826 119.800 -0.003 0.000 2.439 27 Q HA -0.204 4.140 4.340 0.007 0.000 0.247 27 Q C 0.229 176.222 176.000 -0.012 0.000 0.899 27 Q CA 1.401 57.198 55.803 -0.010 0.000 1.201 27 Q CB -1.494 27.239 28.738 -0.009 0.000 1.608 27 Q HN 0.837 nan 8.270 nan 0.000 0.563 28 R N 0.582 121.078 120.500 -0.008 0.000 2.574 28 R HA 0.330 4.674 4.340 0.007 0.000 0.266 28 R C 0.129 176.421 176.300 -0.014 0.000 1.157 28 R CA -0.638 55.459 56.100 -0.006 0.000 1.187 28 R CB 0.325 30.627 30.300 0.003 0.000 1.179 28 R HN 0.036 nan 8.270 nan 0.000 0.600 29 E N 1.512 121.707 120.200 -0.008 0.000 2.166 29 E HA 0.100 4.455 4.350 0.007 0.000 0.279 29 E C -0.354 176.251 176.600 0.009 0.000 1.095 29 E CA -0.029 56.365 56.400 -0.009 0.000 0.888 29 E CB 0.125 29.827 29.700 0.003 0.000 1.041 29 E HN 0.235 nan 8.360 nan 0.000 0.414 30 L N 2.724 123.949 121.223 0.004 0.000 2.506 30 L HA -0.014 4.330 4.340 0.007 0.000 0.281 30 L C 1.216 178.153 176.870 0.112 0.000 1.228 30 L CA -0.086 54.790 54.840 0.060 0.000 0.850 30 L CB 0.166 42.280 42.059 0.091 0.000 1.110 30 L HN 0.663 nan 8.230 nan 0.000 0.496 31 N N 3.791 122.541 118.700 0.084 0.000 2.345 31 N HA -0.042 4.702 4.740 0.007 0.000 0.243 31 N C -1.516 174.055 175.510 0.103 0.000 1.246 31 N CA -0.850 52.236 53.050 0.061 0.000 0.863 31 N CB 1.170 39.664 38.487 0.012 0.000 1.096 31 N HN 0.402 nan 8.380 nan 0.000 0.446 32 P HA -0.142 nan 4.420 nan 0.000 0.214 32 P C 0.091 177.367 177.300 -0.041 0.000 1.162 32 P CA 0.976 64.107 63.100 0.052 0.000 0.879 32 P CB -0.117 31.600 31.700 0.028 0.000 0.786 33 D N 0.362 120.733 120.400 -0.048 0.000 2.402 33 D HA -0.022 4.622 4.640 0.007 0.000 0.268 33 D C 1.391 177.611 176.300 -0.133 0.000 1.294 33 D CA 0.132 54.079 54.000 -0.088 0.000 0.945 33 D CB 0.727 41.493 40.800 -0.055 0.000 1.112 33 D HN -0.199 nan 8.370 nan 0.000 0.517 34 V N 4.600 124.363 119.914 -0.253 0.000 2.223 34 V HA -0.269 3.855 4.120 0.007 0.000 0.244 34 V C 2.436 178.437 176.094 -0.155 0.000 1.045 34 V CA 1.326 63.423 62.300 -0.338 0.000 1.000 34 V CB -0.620 30.896 31.823 -0.512 0.000 0.635 34 V HN 0.555 nan 8.190 nan 0.000 0.445 35 Q N 0.041 119.765 119.800 -0.126 0.000 2.308 35 Q HA -0.166 4.178 4.340 0.007 0.000 0.209 35 Q C 2.158 178.128 176.000 -0.051 0.000 0.985 35 Q CA 1.783 57.541 55.803 -0.075 0.000 0.881 35 Q CB -0.706 28.001 28.738 -0.051 0.000 0.917 35 Q HN 0.724 nan 8.270 nan 0.000 0.443 36 A N 0.557 123.339 122.820 -0.064 0.000 2.238 36 A HA 0.001 4.325 4.320 0.007 0.000 0.208 36 A C 0.676 178.163 177.584 -0.160 0.000 1.177 36 A CA -0.162 51.831 52.037 -0.073 0.000 0.804 36 A CB -0.001 18.963 19.000 -0.060 0.000 0.823 36 A HN 0.192 nan 8.150 nan 0.000 0.482 37 N N 0.726 119.345 118.700 -0.134 0.000 2.515 37 N HA 0.165 4.909 4.740 0.007 0.000 0.279 37 N C -0.994 174.412 175.510 -0.174 0.000 1.164 37 N CA -0.205 52.733 53.050 -0.187 0.000 0.982 37 N CB 0.329 38.796 38.487 -0.033 0.000 1.170 37 N HN 0.303 nan 8.380 nan 0.000 0.474 38 H N 1.366 120.455 119.070 0.033 0.000 2.620 38 H HA 0.106 4.663 4.556 0.001 0.000 0.313 38 H C -0.069 175.268 175.328 0.015 0.000 1.075 38 H CA -0.475 55.594 56.048 0.035 0.000 1.397 38 H CB 0.837 30.626 29.762 0.045 0.000 1.446 38 H HN 0.292 nan 8.280 nan 0.000 0.493 39 L N 4.556 125.859 121.223 0.133 0.000 2.404 39 L HA 0.123 4.467 4.340 0.007 0.000 0.277 39 L C 0.250 177.172 176.870 0.087 0.000 1.184 39 L CA -0.328 54.528 54.840 0.027 0.000 1.013 39 L CB -0.632 41.386 42.059 -0.068 0.000 1.318 39 L HN 0.515 nan 8.230 nan 0.000 0.435 40 D N 3.215 123.659 120.400 0.073 0.000 2.364 40 D HA 0.181 4.825 4.640 0.007 0.000 0.236 40 D C -0.317 176.079 176.300 0.161 0.000 1.221 40 D CA 0.766 54.834 54.000 0.114 0.000 0.891 40 D CB 0.432 41.260 40.800 0.046 0.000 1.190 40 D HN 0.698 nan 8.370 nan 0.000 0.449 41 H N -0.315 118.752 119.070 -0.005 0.000 3.024 41 H HA 0.226 4.785 4.556 0.006 0.000 0.324 41 H C -1.652 173.687 175.328 0.018 0.000 1.347 41 H CA -0.947 55.101 56.048 0.000 0.000 1.182 41 H CB 0.398 30.174 29.762 0.022 0.000 1.889 41 H HN 0.309 nan 8.280 nan 0.000 0.528 42 D N 1.095 121.444 120.400 -0.085 0.000 2.339 42 D HA 0.024 4.668 4.640 0.007 0.000 0.256 42 D C 0.791 176.974 176.300 -0.196 0.000 1.214 42 D CA -0.081 53.839 54.000 -0.133 0.000 0.877 42 D CB 0.545 41.339 40.800 -0.011 0.000 1.111 42 D HN 0.594 nan 8.370 nan 0.000 0.478 43 N N 2.954 121.484 118.700 -0.283 0.000 2.314 43 N HA -0.056 4.688 4.740 0.007 0.000 0.200 43 N C 0.038 175.531 175.510 -0.028 0.000 1.135 43 N CA -0.187 52.764 53.050 -0.164 0.000 0.835 43 N CB 0.072 38.448 38.487 -0.185 0.000 0.989 43 N HN 0.315 nan 8.380 nan 0.000 0.478 44 E N 0.463 120.657 120.200 -0.011 0.000 2.442 44 E HA 0.034 4.388 4.350 0.007 0.000 0.260 44 E C 0.923 177.541 176.600 0.031 0.000 1.148 44 E CA -0.003 56.408 56.400 0.018 0.000 0.976 44 E CB 1.105 30.821 29.700 0.027 0.000 0.967 44 E HN 0.237 nan 8.360 nan 0.000 0.454 45 L N 0.345 121.586 121.223 0.030 0.000 2.642 45 L HA 0.127 4.471 4.340 0.007 0.000 0.233 45 L C 0.537 177.425 176.870 0.030 0.000 1.077 45 L CA 0.129 54.987 54.840 0.032 0.000 0.879 45 L CB 0.167 42.242 42.059 0.026 0.000 1.151 45 L HN 0.261 nan 8.230 nan 0.000 0.495 46 N N 0.071 118.788 118.700 0.029 0.000 2.381 46 N HA 0.602 5.346 4.740 0.007 0.000 0.294 46 N C -0.040 175.488 175.510 0.029 0.000 1.216 46 N CA 0.433 53.499 53.050 0.027 0.000 0.803 46 N CB 2.073 40.575 38.487 0.024 0.000 1.372 46 N HN 0.063 nan 8.380 nan 0.000 0.500 47 G N 0.731 109.547 108.800 0.027 0.000 2.746 47 G HA2 -0.147 3.817 3.960 0.007 0.000 0.685 47 G HA3 -0.147 3.817 3.960 0.007 0.000 0.685 47 G C -2.023 172.895 174.900 0.030 0.000 1.350 47 G CA -0.574 44.542 45.100 0.027 0.000 0.837 47 G HN 0.456 nan 8.290 nan 0.000 0.564 48 P HA 0.061 nan 4.420 nan 0.000 0.236 48 P C 1.086 178.408 177.300 0.036 0.000 1.177 48 P CA 0.834 63.953 63.100 0.032 0.000 0.773 48 P CB 0.116 31.833 31.700 0.028 0.000 0.878 49 K N 0.235 120.656 120.400 0.035 0.000 2.525 49 K HA 0.201 4.525 4.320 0.007 0.000 0.192 49 K C 0.942 177.568 176.600 0.043 0.000 1.029 49 K CA -0.136 56.172 56.287 0.037 0.000 1.029 49 K CB -0.090 32.428 32.500 0.030 0.000 0.814 49 K HN 0.054 nan 8.250 nan 0.000 0.503 50 A N 1.333 124.180 122.820 0.045 0.000 2.505 50 A HA 0.303 4.627 4.320 0.007 0.000 0.271 50 A C 1.265 178.894 177.584 0.075 0.000 1.112 50 A CA 0.666 52.735 52.037 0.053 0.000 0.781 50 A CB -0.736 18.291 19.000 0.046 0.000 1.059 50 A HN 0.524 nan 8.150 nan 0.000 0.508 51 G N 2.192 111.054 108.800 0.103 0.000 2.212 51 G HA2 -0.256 3.708 3.960 0.007 0.000 0.267 51 G HA3 -0.256 3.708 3.960 0.007 0.000 0.267 51 G C 0.233 175.236 174.900 0.171 0.000 1.002 51 G CA 0.726 45.933 45.100 0.179 0.000 0.729 51 G HN 0.726 nan 8.290 nan 0.000 0.517 52 K N 0.655 121.130 120.400 0.125 0.000 2.276 52 K HA 0.457 4.781 4.320 0.007 0.000 0.283 52 K C 0.932 177.601 176.600 0.116 0.000 1.044 52 K CA -0.547 55.805 56.287 0.108 0.000 0.944 52 K CB 1.753 34.302 32.500 0.081 0.000 1.012 52 K HN 0.129 nan 8.250 nan 0.000 0.472 53 V N 3.964 123.938 119.914 0.100 0.000 2.872 53 V HA -0.011 4.113 4.120 0.007 0.000 0.307 53 V C 1.510 177.575 176.094 -0.050 0.000 1.072 53 V CA 0.301 62.619 62.300 0.031 0.000 1.148 53 V CB 0.120 31.907 31.823 -0.060 0.000 0.954 53 V HN 0.734 nan 8.190 nan 0.000 0.490 54 R N 1.736 122.170 120.500 -0.109 0.000 2.344 54 R HA 0.488 4.832 4.340 0.007 0.000 0.209 54 R C 0.687 176.845 176.300 -0.236 0.000 0.886 54 R CA 0.543 56.576 56.100 -0.111 0.000 1.040 54 R CB 0.935 31.208 30.300 -0.045 0.000 1.114 54 R HN 1.011 nan 8.270 nan 0.000 0.547 55 G N 1.576 110.110 108.800 -0.444 0.000 2.521 55 G HA2 -0.033 3.931 3.960 0.007 0.000 0.589 55 G HA3 -0.033 3.931 3.960 0.007 0.000 0.589 55 G C -1.399 173.341 174.900 -0.268 0.000 1.501 55 G CA -1.168 43.612 45.100 -0.533 0.000 0.887 55 G HN 0.043 nan 8.290 nan 0.000 0.654 56 L N 2.004 123.096 121.223 -0.217 0.000 2.628 56 L HA 0.548 4.892 4.340 0.007 0.000 0.274 56 L C 0.149 177.018 176.870 -0.001 0.000 1.209 56 L CA 0.555 55.365 54.840 -0.050 0.000 0.930 56 L CB -0.133 41.953 42.059 0.045 0.000 1.183 56 L HN 0.475 nan 8.230 nan 0.000 0.492 57 L N 4.840 126.079 121.223 0.026 0.000 2.301 57 L HA 0.522 4.866 4.340 0.007 0.000 0.264 57 L C 0.021 176.917 176.870 0.042 0.000 1.016 57 L CA -1.163 53.700 54.840 0.039 0.000 0.821 57 L CB 1.601 43.692 42.059 0.052 0.000 1.346 57 L HN 0.794 nan 8.230 nan 0.000 0.429 58 C N 0.003 119.323 119.300 0.033 0.000 2.679 58 C HA 0.070 4.534 4.460 0.007 0.000 0.417 58 C C 1.877 176.898 174.990 0.051 0.000 1.302 58 C CA -0.521 58.505 59.018 0.014 0.000 1.973 58 C CB -0.077 27.675 27.740 0.020 0.000 2.715 58 C HN 1.011 nan 8.230 nan 0.000 0.628 59 N N 3.196 121.880 118.700 -0.026 0.000 2.036 59 N HA -0.251 4.493 4.740 0.007 0.000 0.199 59 N C 1.171 176.820 175.510 0.231 0.000 1.036 59 N CA 2.449 55.579 53.050 0.134 0.000 0.870 59 N CB -1.020 37.481 38.487 0.024 0.000 1.055 59 N HN 0.886 nan 8.380 nan 0.000 0.436 60 L N 0.263 121.553 121.223 0.112 0.000 1.978 60 L HA -0.235 4.109 4.340 0.007 0.000 0.218 60 L C 2.882 179.804 176.870 0.086 0.000 1.075 60 L CA 1.958 56.849 54.840 0.086 0.000 0.767 60 L CB -1.023 41.069 42.059 0.056 0.000 0.890 60 L HN 0.282 nan 8.230 nan 0.000 0.434 61 C N -0.637 118.711 119.300 0.080 0.000 2.440 61 C HA -0.112 4.352 4.460 0.007 0.000 0.278 61 C C 2.755 177.794 174.990 0.081 0.000 1.295 61 C CA 1.005 60.065 59.018 0.070 0.000 1.738 61 C CB -1.214 26.557 27.740 0.053 0.000 1.987 61 C HN 0.629 nan 8.230 nan 0.000 0.492 62 N N 1.396 120.166 118.700 0.117 0.000 2.166 62 N HA -0.083 4.661 4.740 0.007 0.000 0.186 62 N C 1.653 177.194 175.510 0.052 0.000 1.019 62 N CA 2.006 55.116 53.050 0.100 0.000 0.856 62 N CB -0.259 38.325 38.487 0.161 0.000 0.993 62 N HN 0.459 nan 8.380 nan 0.000 0.426 63 A N 0.336 123.188 122.820 0.053 0.000 1.872 63 A HA 0.181 4.506 4.320 0.007 0.000 0.214 63 A C 2.365 179.968 177.584 0.031 0.000 1.187 63 A CA 1.716 53.760 52.037 0.013 0.000 0.614 63 A CB -1.210 17.802 19.000 0.019 0.000 0.826 63 A HN 0.399 nan 8.150 nan 0.000 0.442 64 A N -0.499 122.352 122.820 0.051 0.000 1.978 64 A HA -0.186 4.138 4.320 0.007 0.000 0.220 64 A C 2.062 179.691 177.584 0.075 0.000 1.170 64 A CA 1.880 53.953 52.037 0.061 0.000 0.636 64 A CB -0.406 18.632 19.000 0.063 0.000 0.810 64 A HN 0.548 nan 8.150 nan 0.000 0.448 65 E N -0.003 120.241 120.200 0.073 0.000 2.001 65 E HA -0.119 4.235 4.350 0.007 0.000 0.193 65 E C 2.288 178.942 176.600 0.091 0.000 0.994 65 E CA 1.384 57.840 56.400 0.093 0.000 0.815 65 E CB -0.851 28.895 29.700 0.075 0.000 0.770 65 E HN 0.400 nan 8.360 nan 0.000 0.453 66 G N 0.895 109.725 108.800 0.050 0.000 2.507 66 G HA2 -0.361 3.603 3.960 0.007 0.000 0.221 66 G HA3 -0.361 3.603 3.960 0.007 0.000 0.221 66 G C 1.614 176.540 174.900 0.044 0.000 1.119 66 G CA 1.316 46.433 45.100 0.029 0.000 0.751 66 G HN 0.341 nan 8.290 nan 0.000 0.574 67 Q N -0.405 119.423 119.800 0.048 0.000 2.084 67 Q HA -0.023 4.321 4.340 0.007 0.000 0.202 67 Q C 2.695 178.758 176.000 0.106 0.000 0.978 67 Q CA 1.366 57.207 55.803 0.064 0.000 0.844 67 Q CB -0.205 28.565 28.738 0.053 0.000 0.898 67 Q HN 0.462 nan 8.270 nan 0.000 0.426 68 M N -0.152 119.516 119.600 0.115 0.000 2.086 68 M HA -0.163 4.321 4.480 0.007 0.000 0.261 68 M C 2.165 178.484 176.300 0.032 0.000 1.067 68 M CA 1.606 56.992 55.300 0.145 0.000 1.116 68 M CB -0.762 31.985 32.600 0.246 0.000 1.348 68 M HN 0.172 nan 8.290 nan 0.000 0.407 69 K N -0.531 119.825 120.400 -0.073 0.000 2.032 69 K HA -0.248 4.076 4.320 0.007 0.000 0.209 69 K C 2.035 178.558 176.600 -0.129 0.000 1.048 69 K CA 1.898 57.968 56.287 -0.362 0.000 0.927 69 K CB -0.251 32.120 32.500 -0.216 0.000 0.712 69 K HN 0.288 nan 8.250 nan 0.000 0.441 70 H N 0.852 119.864 119.070 -0.098 0.000 2.267 70 H HA -0.088 4.474 4.556 0.010 0.000 0.297 70 H C 1.764 177.047 175.328 -0.076 0.000 1.080 70 H CA 2.018 58.022 56.048 -0.073 0.000 1.278 70 H CB 0.181 29.915 29.762 -0.047 0.000 1.365 70 H HN -0.037 nan 8.280 nan 0.000 0.489 71 K N -0.097 120.307 120.400 0.006 0.000 2.211 71 K HA -0.155 4.169 4.320 0.007 0.000 0.204 71 K C 2.170 178.680 176.600 -0.150 0.000 1.047 71 K CA 1.117 57.366 56.287 -0.063 0.000 0.935 71 K CB -0.705 31.820 32.500 0.041 0.000 0.728 71 K HN 0.330 nan 8.250 nan 0.000 0.452 72 F N 2.659 122.424 119.950 -0.308 0.000 2.074 72 F HA -0.108 4.422 4.527 0.006 0.000 0.293 72 F C 1.694 177.260 175.800 -0.390 0.000 1.116 72 F CA 1.275 59.017 58.000 -0.430 0.000 1.212 72 F CB -0.471 38.187 39.000 -0.570 0.000 0.998 72 F HN 0.018 nan 8.300 nan 0.000 0.471 73 N N 0.617 119.098 118.700 -0.364 0.000 2.334 73 N HA -0.165 4.579 4.740 0.007 0.000 0.187 73 N C 1.626 176.872 175.510 -0.441 0.000 1.016 73 N CA 0.922 53.730 53.050 -0.403 0.000 0.879 73 N CB -0.330 38.029 38.487 -0.214 0.000 0.965 73 N HN 0.349 nan 8.380 nan 0.000 0.438 74 R N 0.050 120.282 120.500 -0.448 0.000 2.265 74 R HA 0.148 4.492 4.340 0.007 0.000 0.194 74 R C 2.133 178.237 176.300 -0.327 0.000 0.931 74 R CA 0.363 56.239 56.100 -0.374 0.000 1.032 74 R CB -0.420 29.636 30.300 -0.407 0.000 0.980 74 R HN 0.340 nan 8.270 nan 0.000 0.497 75 S N -0.425 115.036 115.700 -0.398 0.000 2.353 75 S HA -0.087 4.387 4.470 0.007 0.000 0.222 75 S C 1.641 176.049 174.600 -0.320 0.000 1.035 75 S CA 1.736 59.728 58.200 -0.346 0.000 1.025 75 S CB -0.148 62.784 63.200 -0.448 0.000 0.902 75 S HN 0.430 nan 8.310 nan 0.000 0.440 76 G N 0.513 109.064 108.800 -0.416 0.000 2.480 76 G HA2 -0.166 3.798 3.960 0.007 0.000 0.193 76 G HA3 -0.166 3.798 3.960 0.007 0.000 0.193 76 G C 0.751 175.444 174.900 -0.346 0.000 1.004 76 G CA 0.117 45.029 45.100 -0.312 0.000 0.696 76 G HN 0.439 nan 8.290 nan 0.000 0.478 77 L N 0.751 121.690 121.223 -0.474 0.000 2.189 77 L HA -0.064 4.280 4.340 0.007 0.000 0.214 77 L C 2.719 179.363 176.870 -0.378 0.000 1.097 77 L CA 2.055 56.646 54.840 -0.415 0.000 0.764 77 L CB -0.284 41.447 42.059 -0.548 0.000 0.900 77 L HN 0.374 nan 8.230 nan 0.000 0.436 78 K N 0.293 120.357 120.400 -0.561 0.000 2.097 78 K HA -0.116 4.208 4.320 0.007 0.000 0.205 78 K C 2.017 178.521 176.600 -0.159 0.000 1.050 78 K CA 1.204 57.306 56.287 -0.309 0.000 0.938 78 K CB -0.195 32.092 32.500 -0.356 0.000 0.718 78 K HN 0.317 nan 8.250 nan 0.000 0.442 79 G N 0.255 108.946 108.800 -0.183 0.000 2.471 79 G HA2 -0.174 3.790 3.960 0.007 0.000 0.219 79 G HA3 -0.174 3.790 3.960 0.007 0.000 0.219 79 G C 1.013 175.866 174.900 -0.079 0.000 1.125 79 G CA 0.198 45.229 45.100 -0.115 0.000 0.775 79 G HN 0.271 nan 8.290 nan 0.000 0.548 80 Q N 0.381 120.130 119.800 -0.085 0.000 2.244 80 Q HA 0.209 4.553 4.340 0.007 0.000 0.239 80 Q C 1.390 177.383 176.000 -0.011 0.000 0.890 80 Q CA 0.163 55.939 55.803 -0.044 0.000 0.964 80 Q CB 0.022 28.733 28.738 -0.045 0.000 1.076 80 Q HN 0.419 nan 8.270 nan 0.000 0.447 81 G N 0.605 109.400 108.800 -0.008 0.000 2.379 81 G HA2 -0.271 3.693 3.960 0.007 0.000 0.297 81 G HA3 -0.271 3.693 3.960 0.007 0.000 0.297 81 G C 0.231 175.171 174.900 0.067 0.000 1.004 81 G CA 0.504 45.619 45.100 0.025 0.000 0.921 81 G HN 0.269 nan 8.290 nan 0.000 0.511 82 V N -0.504 119.466 119.914 0.095 0.000 2.539 82 V HA 0.529 4.653 4.120 0.007 0.000 0.292 82 V C 0.306 176.576 176.094 0.293 0.000 1.045 82 V CA -0.697 61.715 62.300 0.188 0.000 0.945 82 V CB 1.948 33.904 31.823 0.221 0.000 0.993 82 V HN 0.381 nan 8.190 nan 0.000 0.464 83 D N 1.317 121.866 120.400 0.248 0.000 2.210 83 D HA 0.241 4.885 4.640 0.007 0.000 0.249 83 D C 0.461 176.850 176.300 0.148 0.000 1.078 83 D CA -0.347 53.778 54.000 0.209 0.000 0.875 83 D CB 0.947 41.821 40.800 0.122 0.000 1.175 83 D HN 0.468 nan 8.370 nan 0.000 0.440 84 Y N 4.108 124.261 120.300 -0.244 0.000 2.006 84 Y HA -0.255 4.299 4.550 0.007 0.000 0.266 84 Y C 1.644 177.410 175.900 -0.223 0.000 1.133 84 Y CA 1.799 59.497 58.100 -0.671 0.000 1.098 84 Y CB -0.858 37.250 38.460 -0.587 0.000 0.969 84 Y HN 0.563 nan 8.280 nan 0.000 0.482 85 L N 0.241 121.313 121.223 -0.251 0.000 2.064 85 L HA -0.321 4.023 4.340 0.007 0.000 0.216 85 L C 2.603 179.392 176.870 -0.135 0.000 1.077 85 L CA 2.085 56.754 54.840 -0.286 0.000 0.766 85 L CB -0.757 41.206 42.059 -0.159 0.000 0.890 85 L HN 0.415 nan 8.230 nan 0.000 0.435 86 E N -0.437 119.749 120.200 -0.024 0.000 2.017 86 E HA -0.280 4.074 4.350 0.007 0.000 0.193 86 E C 2.062 178.702 176.600 0.065 0.000 0.997 86 E CA 1.639 58.056 56.400 0.029 0.000 0.804 86 E CB -0.311 29.436 29.700 0.079 0.000 0.757 86 E HN 0.444 nan 8.360 nan 0.000 0.448 87 W N 1.783 123.053 121.300 -0.050 0.000 2.317 87 W HA -0.258 4.406 4.660 0.006 0.000 0.318 87 W C 2.117 178.619 176.519 -0.028 0.000 1.227 87 W CA 1.972 59.318 57.345 0.001 0.000 1.269 87 W CB -0.644 28.862 29.460 0.076 0.000 1.155 87 W HN 0.170 nan 8.180 nan 0.000 0.484 88 L N 0.564 121.800 121.223 0.021 0.000 1.990 88 L HA -0.296 4.048 4.340 0.007 0.000 0.213 88 L C 2.620 179.346 176.870 -0.240 0.000 1.072 88 L CA 2.506 57.237 54.840 -0.182 0.000 0.755 88 L CB -0.915 41.027 42.059 -0.195 0.000 0.889 88 L HN 0.166 nan 8.230 nan 0.000 0.432 89 E N -0.190 119.910 120.200 -0.168 0.000 2.070 89 E HA -0.283 4.071 4.350 0.007 0.000 0.197 89 E C 1.836 178.353 176.600 -0.139 0.000 1.004 89 E CA 1.696 58.018 56.400 -0.130 0.000 0.805 89 E CB -0.002 29.643 29.700 -0.091 0.000 0.744 89 E HN 0.536 nan 8.360 nan 0.000 0.451 90 N N 0.705 119.306 118.700 -0.164 0.000 2.205 90 N HA -0.183 4.561 4.740 0.007 0.000 0.186 90 N C 1.855 177.246 175.510 -0.199 0.000 1.015 90 N CA 0.891 53.842 53.050 -0.164 0.000 0.862 90 N CB -0.375 38.009 38.487 -0.173 0.000 0.986 90 N HN 0.229 nan 8.380 nan 0.000 0.429 91 L N 0.812 121.830 121.223 -0.342 0.000 2.005 91 L HA -0.007 4.337 4.340 0.007 0.000 0.207 91 L C 2.069 178.889 176.870 -0.083 0.000 1.072 91 L CA 1.206 55.881 54.840 -0.275 0.000 0.744 91 L CB -1.094 40.632 42.059 -0.555 0.000 0.895 91 L HN 0.020 nan 8.230 nan 0.000 0.433 92 L N -0.233 120.917 121.223 -0.121 0.000 1.997 92 L HA -0.251 4.093 4.340 0.007 0.000 0.216 92 L C 2.399 179.250 176.870 -0.032 0.000 1.074 92 L CA 2.658 57.457 54.840 -0.069 0.000 0.763 92 L CB -1.394 40.621 42.059 -0.073 0.000 0.890 92 L HN 0.423 nan 8.230 nan 0.000 0.434 93 T N -1.534 113.005 114.554 -0.024 0.000 2.849 93 T HA -0.249 4.105 4.350 0.007 0.000 0.270 93 T C 1.619 176.353 174.700 0.058 0.000 1.066 93 T CA 1.705 63.808 62.100 0.005 0.000 1.130 93 T CB -0.494 68.371 68.868 -0.005 0.000 0.864 93 T HN 0.515 nan 8.240 nan 0.000 0.481 94 Y N 1.287 121.535 120.300 -0.088 0.000 2.286 94 Y HA 0.175 4.729 4.550 0.006 0.000 0.293 94 Y C 1.756 177.620 175.900 -0.059 0.000 1.124 94 Y CA 0.619 58.667 58.100 -0.086 0.000 1.178 94 Y CB -0.403 37.979 38.460 -0.130 0.000 1.010 94 Y HN 0.152 nan 8.280 nan 0.000 0.536 95 L N -0.255 120.858 121.223 -0.184 0.000 2.341 95 L HA -0.029 4.315 4.340 0.007 0.000 0.214 95 L C 2.122 178.967 176.870 -0.042 0.000 1.115 95 L CA 0.746 55.455 54.840 -0.218 0.000 0.820 95 L CB -0.280 41.694 42.059 -0.143 0.000 0.944 95 L HN 0.002 nan 8.230 nan 0.000 0.452 96 K N 0.172 120.562 120.400 -0.018 0.000 2.432 96 K HA 0.008 4.332 4.320 0.007 0.000 0.196 96 K C 1.170 177.790 176.600 0.034 0.000 1.038 96 K CA 0.189 56.481 56.287 0.008 0.000 0.986 96 K CB 0.129 32.627 32.500 -0.002 0.000 0.782 96 K HN 0.326 nan 8.250 nan 0.000 0.485 97 S N 0.843 116.576 115.700 0.054 0.000 2.580 97 S HA -0.037 4.437 4.470 0.007 0.000 0.266 97 S C -0.052 174.640 174.600 0.153 0.000 1.354 97 S CA -0.575 57.679 58.200 0.090 0.000 1.008 97 S CB 0.890 64.148 63.200 0.097 0.000 0.898 97 S HN 0.078 nan 8.310 nan 0.000 0.555 98 D N 0.716 121.182 120.400 0.110 0.000 2.192 98 D HA 0.318 4.962 4.640 0.007 0.000 0.246 98 D C -0.511 175.875 176.300 0.143 0.000 1.042 98 D CA -0.540 53.481 54.000 0.035 0.000 0.847 98 D CB 1.122 41.901 40.800 -0.035 0.000 1.186 98 D HN 0.776 nan 8.370 nan 0.000 0.461 99 Y N -0.437 119.837 120.300 -0.043 0.000 2.791 99 Y HA 0.125 4.679 4.550 0.006 0.000 0.263 99 Y C 1.714 177.589 175.900 -0.041 0.000 1.089 99 Y CA -0.114 57.964 58.100 -0.037 0.000 1.253 99 Y CB -0.761 37.674 38.460 -0.042 0.000 1.360 99 Y HN 0.221 nan 8.280 nan 0.000 0.569 100 T N -2.404 111.976 114.554 -0.290 0.000 3.003 100 T HA -0.197 4.157 4.350 0.007 0.000 0.270 100 T C 1.202 175.845 174.700 -0.096 0.000 1.153 100 T CA 1.655 63.617 62.100 -0.231 0.000 1.089 100 T CB -0.142 68.599 68.868 -0.212 0.000 0.838 100 T HN 0.375 nan 8.240 nan 0.000 0.562 101 Q N 0.238 120.016 119.800 -0.036 0.000 2.378 101 Q HA 0.280 4.624 4.340 0.007 0.000 0.216 101 Q C 0.700 176.708 176.000 0.013 0.000 0.892 101 Q CA -0.012 55.784 55.803 -0.012 0.000 0.931 101 Q CB -0.004 28.733 28.738 -0.003 0.000 1.086 101 Q HN 0.589 nan 8.270 nan 0.000 0.528 102 N N 1.948 120.680 118.700 0.054 0.000 2.255 102 N HA 0.002 4.746 4.740 0.007 0.000 0.253 102 N C -0.061 175.466 175.510 0.029 0.000 1.313 102 N CA 0.160 53.247 53.050 0.061 0.000 0.912 102 N CB 0.203 38.757 38.487 0.112 0.000 1.145 102 N HN 0.069 nan 8.380 nan 0.000 0.511 103 N N -0.392 118.322 118.700 0.024 0.000 2.515 103 N HA 0.355 5.099 4.740 0.007 0.000 0.279 103 N C -0.349 175.165 175.510 0.007 0.000 1.164 103 N CA -0.304 52.750 53.050 0.005 0.000 0.982 103 N CB 1.069 39.556 38.487 -0.000 0.000 1.170 103 N HN 0.347 nan 8.380 nan 0.000 0.474 104 I N 1.146 121.710 120.570 -0.010 0.000 2.365 104 I HA 0.085 4.259 4.170 0.007 0.000 0.291 104 I C 0.623 176.791 176.117 0.085 0.000 1.004 104 I CA -0.596 60.697 61.300 -0.012 0.000 1.311 104 I CB 0.551 38.487 38.000 -0.107 0.000 1.401 104 I HN 0.442 nan 8.210 nan 0.000 0.491 105 H N 8.175 127.277 119.070 0.053 0.000 2.790 105 H HA 0.097 4.658 4.556 0.007 0.000 0.358 105 H C -1.802 173.614 175.328 0.147 0.000 1.103 105 H CA -1.419 54.686 56.048 0.094 0.000 1.426 105 H CB 1.572 31.395 29.762 0.103 0.000 1.424 105 H HN 0.354 nan 8.280 nan 0.000 0.599 106 P HA -0.130 nan 4.420 nan 0.000 0.214 106 P C 1.033 178.494 177.300 0.268 0.000 1.163 106 P CA 1.145 64.417 63.100 0.287 0.000 0.883 106 P CB 0.368 32.193 31.700 0.209 0.000 0.788 107 N N -1.141 117.727 118.700 0.281 0.000 2.503 107 N HA -0.175 4.569 4.740 0.007 0.000 0.189 107 N C 1.357 176.925 175.510 0.096 0.000 1.048 107 N CA 0.651 53.761 53.050 0.100 0.000 0.905 107 N CB -0.990 37.476 38.487 -0.036 0.000 0.951 107 N HN 0.212 nan 8.380 nan 0.000 0.446 108 F N 1.253 121.245 119.950 0.070 0.000 2.186 108 F HA -0.113 4.418 4.527 0.007 0.000 0.299 108 F C 1.951 177.794 175.800 0.072 0.000 1.090 108 F CA 0.732 58.771 58.000 0.066 0.000 1.307 108 F CB -0.249 38.804 39.000 0.087 0.000 1.019 108 F HN -0.195 nan 8.300 nan 0.000 0.489 109 V N 0.761 120.660 119.914 -0.024 0.000 2.223 109 V HA -0.247 3.877 4.120 0.007 0.000 0.244 109 V C 2.865 178.864 176.094 -0.159 0.000 1.045 109 V CA 2.118 64.335 62.300 -0.138 0.000 1.000 109 V CB -1.722 30.108 31.823 0.011 0.000 0.635 109 V HN 0.506 nan 8.190 nan 0.000 0.445 110 G N -0.132 108.634 108.800 -0.057 0.000 2.556 110 G HA2 -0.367 3.597 3.960 0.007 0.000 0.220 110 G HA3 -0.367 3.597 3.960 0.007 0.000 0.220 110 G C 1.175 176.035 174.900 -0.066 0.000 1.156 110 G CA 1.587 46.666 45.100 -0.036 0.000 0.766 110 G HN 0.552 nan 8.290 nan 0.000 0.583 111 D N -0.030 120.304 120.400 -0.110 0.000 2.144 111 D HA -0.024 4.620 4.640 0.007 0.000 0.199 111 D C 2.333 178.547 176.300 -0.144 0.000 0.984 111 D CA 1.108 55.044 54.000 -0.107 0.000 0.834 111 D CB -0.107 40.641 40.800 -0.087 0.000 0.955 111 D HN 0.284 nan 8.370 nan 0.000 0.465 112 K N 0.266 120.489 120.400 -0.294 0.000 2.062 112 K HA 0.073 4.397 4.320 0.007 0.000 0.205 112 K C 1.958 178.564 176.600 0.010 0.000 1.051 112 K CA 0.876 57.037 56.287 -0.211 0.000 0.941 112 K CB -0.179 32.043 32.500 -0.464 0.000 0.719 112 K HN -0.102 nan 8.250 nan 0.000 0.440 113 S N 0.526 116.259 115.700 0.054 0.000 2.383 113 S HA -0.087 4.387 4.470 0.007 0.000 0.227 113 S C 1.746 176.364 174.600 0.030 0.000 1.026 113 S CA 1.074 59.334 58.200 0.100 0.000 0.981 113 S CB -0.181 63.094 63.200 0.125 0.000 0.818 113 S HN 0.312 nan 8.310 nan 0.000 0.472 114 K N 1.107 121.509 120.400 0.003 0.000 2.097 114 K HA -0.096 4.228 4.320 0.007 0.000 0.206 114 K C 2.197 178.787 176.600 -0.018 0.000 1.049 114 K CA 1.172 57.453 56.287 -0.009 0.000 0.933 114 K CB -0.066 32.424 32.500 -0.016 0.000 0.717 114 K HN 0.416 nan 8.250 nan 0.000 0.442 115 E N -0.489 119.704 120.200 -0.012 0.000 2.216 115 E HA -0.141 4.213 4.350 0.007 0.000 0.192 115 E C 1.661 178.245 176.600 -0.027 0.000 0.988 115 E CA 0.335 56.726 56.400 -0.015 0.000 0.834 115 E CB -0.017 29.686 29.700 0.006 0.000 0.772 115 E HN 0.295 nan 8.360 nan 0.000 0.479 116 F N 1.320 121.133 119.950 -0.229 0.000 2.367 116 F HA -0.097 4.434 4.527 0.007 0.000 0.298 116 F C 2.382 178.006 175.800 -0.293 0.000 1.094 116 F CA 1.463 59.248 58.000 -0.360 0.000 1.409 116 F CB -0.188 38.318 39.000 -0.824 0.000 1.064 116 F HN 0.058 nan 8.300 nan 0.000 0.528 117 S N 0.511 116.121 115.700 -0.149 0.000 2.399 117 S HA -0.182 4.292 4.470 0.007 0.000 0.231 117 S C 1.834 176.295 174.600 -0.231 0.000 1.022 117 S CA 0.714 58.802 58.200 -0.188 0.000 0.983 117 S CB -0.764 62.396 63.200 -0.066 0.000 0.803 117 S HN 0.505 nan 8.310 nan 0.000 0.480 118 R N 0.938 121.326 120.500 -0.185 0.000 2.386 118 R HA 0.316 4.660 4.340 0.007 0.000 0.216 118 R C -0.212 175.969 176.300 -0.198 0.000 1.119 118 R CA 0.079 56.087 56.100 -0.154 0.000 1.158 118 R CB -0.499 29.742 30.300 -0.100 0.000 1.057 118 R HN 0.468 nan 8.270 nan 0.000 0.489 119 L N -1.439 119.594 121.223 -0.316 0.000 2.304 119 L HA 0.505 4.849 4.340 0.007 0.000 0.268 119 L C 0.848 177.546 176.870 -0.287 0.000 1.010 119 L CA -1.139 53.509 54.840 -0.321 0.000 0.813 119 L CB 1.290 43.065 42.059 -0.474 0.000 1.315 119 L HN -0.005 nan 8.230 nan 0.000 0.445 120 G N -0.420 108.250 108.800 -0.217 0.000 2.420 120 G HA2 0.187 4.151 3.960 0.007 0.000 0.284 120 G HA3 0.187 4.151 3.960 0.007 0.000 0.284 120 G C 0.495 175.286 174.900 -0.181 0.000 1.177 120 G CA -0.371 44.628 45.100 -0.167 0.000 0.841 120 G HN 0.779 nan 8.290 nan 0.000 0.527 121 K N 0.285 120.597 120.400 -0.146 0.000 2.077 121 K HA -0.210 4.114 4.320 0.007 0.000 0.213 121 K C 2.071 178.599 176.600 -0.122 0.000 1.051 121 K CA 2.044 58.251 56.287 -0.134 0.000 0.929 121 K CB 0.065 32.511 32.500 -0.090 0.000 0.715 121 K HN 0.479 nan 8.250 nan 0.000 0.451 122 E N 0.610 120.757 120.200 -0.088 0.000 2.072 122 E HA -0.170 4.184 4.350 0.007 0.000 0.191 122 E C 1.837 178.401 176.600 -0.059 0.000 0.985 122 E CA 1.343 57.708 56.400 -0.058 0.000 0.801 122 E CB -0.099 29.581 29.700 -0.034 0.000 0.750 122 E HN 0.501 nan 8.360 nan 0.000 0.452 123 E N -0.041 120.108 120.200 -0.086 0.000 2.274 123 E HA -0.051 4.303 4.350 0.007 0.000 0.194 123 E C 2.049 178.592 176.600 -0.095 0.000 0.996 123 E CA 0.494 56.847 56.400 -0.078 0.000 0.840 123 E CB -0.051 29.589 29.700 -0.101 0.000 0.772 123 E HN 0.247 nan 8.360 nan 0.000 0.491 124 M N -0.047 119.444 119.600 -0.181 0.000 2.134 124 M HA -0.079 4.405 4.480 0.007 0.000 0.262 124 M C 2.359 178.699 176.300 0.065 0.000 1.076 124 M CA 1.382 56.579 55.300 -0.172 0.000 1.143 124 M CB -0.195 32.198 32.600 -0.344 0.000 1.346 124 M HN 0.143 nan 8.290 nan 0.000 0.421 125 M N 0.143 119.680 119.600 -0.105 0.000 2.108 125 M HA -0.186 4.298 4.480 0.007 0.000 0.261 125 M C 2.461 178.798 176.300 0.061 0.000 1.066 125 M CA 1.850 57.006 55.300 -0.240 0.000 1.107 125 M CB -0.782 31.640 32.600 -0.297 0.000 1.356 125 M HN 0.371 nan 8.290 nan 0.000 0.406 126 A N 0.392 123.255 122.820 0.072 0.000 1.892 126 A HA -0.253 4.071 4.320 0.007 0.000 0.218 126 A C 1.983 179.662 177.584 0.159 0.000 1.188 126 A CA 2.327 54.431 52.037 0.111 0.000 0.631 126 A CB -0.817 18.221 19.000 0.064 0.000 0.822 126 A HN 0.517 nan 8.150 nan 0.000 0.447 127 E N -0.478 119.838 120.200 0.194 0.000 2.204 127 E HA -0.099 4.255 4.350 0.007 0.000 0.194 127 E C 1.885 178.677 176.600 0.320 0.000 0.989 127 E CA 1.388 57.943 56.400 0.260 0.000 0.824 127 E CB -0.315 29.592 29.700 0.345 0.000 0.756 127 E HN 0.640 nan 8.360 nan 0.000 0.477 128 M N -0.376 119.448 119.600 0.374 0.000 2.419 128 M HA -0.010 4.474 4.480 0.007 0.000 0.264 128 M C 1.760 178.264 176.300 0.339 0.000 1.082 128 M CA 0.736 56.312 55.300 0.460 0.000 1.119 128 M CB 0.035 32.954 32.600 0.532 0.000 1.398 128 M HN 0.188 nan 8.290 nan 0.000 0.453 129 L N -0.551 120.848 121.223 0.294 0.000 2.109 129 L HA -0.153 4.191 4.340 0.007 0.000 0.207 129 L C 2.325 179.243 176.870 0.080 0.000 1.086 129 L CA 1.068 56.019 54.840 0.185 0.000 0.760 129 L CB -0.553 41.616 42.059 0.184 0.000 0.910 129 L HN 0.342 nan 8.230 nan 0.000 0.437 130 Q N 0.069 119.921 119.800 0.087 0.000 2.466 130 Q HA -0.043 4.301 4.340 0.007 0.000 0.210 130 Q C 1.705 177.694 176.000 -0.018 0.000 0.961 130 Q CA 0.355 56.181 55.803 0.039 0.000 0.953 130 Q CB 0.299 29.075 28.738 0.063 0.000 1.011 130 Q HN 0.364 nan 8.270 nan 0.000 0.516 131 R N -1.878 118.577 120.500 -0.075 0.000 2.369 131 R HA 0.160 4.504 4.340 0.007 0.000 0.210 131 R C 0.654 176.596 176.300 -0.596 0.000 0.881 131 R CA 0.735 56.635 56.100 -0.333 0.000 1.031 131 R CB 1.127 31.214 30.300 -0.354 0.000 1.184 131 R HN 0.263 nan 8.270 nan 0.000 0.581 132 G N 1.916 110.511 108.800 -0.341 0.000 2.203 132 G HA2 -0.225 3.739 3.960 0.007 0.000 0.231 132 G HA3 -0.225 3.739 3.960 0.007 0.000 0.231 132 G C -0.441 174.308 174.900 -0.252 0.000 1.058 132 G CA -0.268 44.669 45.100 -0.272 0.000 0.781 132 G HN 0.090 nan 8.290 nan 0.000 0.496 133 F N 0.492 120.472 119.950 0.050 0.000 2.450 133 F HA 0.579 5.110 4.527 0.007 0.000 0.332 133 F C 0.728 176.569 175.800 0.069 0.000 1.093 133 F CA -1.586 56.448 58.000 0.056 0.000 1.003 133 F CB 1.389 40.433 39.000 0.074 0.000 1.151 133 F HN 0.113 nan 8.300 nan 0.000 0.474 134 E N 2.278 122.627 120.200 0.248 0.000 2.227 134 E HA 0.402 4.756 4.350 0.007 0.000 0.282 134 E C -1.393 175.304 176.600 0.163 0.000 1.015 134 E CA -0.384 56.059 56.400 0.072 0.000 0.823 134 E CB 1.345 31.070 29.700 0.041 0.000 1.081 134 E HN 0.531 nan 8.360 nan 0.000 0.396 135 Y N 0.096 120.450 120.300 0.089 0.000 2.705 135 Y HA 0.485 5.039 4.550 0.007 0.000 0.332 135 Y C -1.034 174.902 175.900 0.061 0.000 1.221 135 Y CA -1.489 56.657 58.100 0.077 0.000 1.059 135 Y CB 1.031 39.553 38.460 0.104 0.000 1.298 135 Y HN 0.208 nan 8.280 nan 0.000 0.459 136 N N 1.089 120.011 118.700 0.370 0.000 2.405 136 N HA 0.160 4.904 4.740 0.007 0.000 0.299 136 N C 0.108 175.807 175.510 0.316 0.000 1.075 136 N CA -0.487 52.709 53.050 0.243 0.000 0.884 136 N CB 2.143 40.712 38.487 0.135 0.000 1.194 136 N HN 1.016 nan 8.380 nan 0.000 0.491 137 E N 0.726 121.073 120.200 0.244 0.000 2.285 137 E HA -0.100 4.254 4.350 0.007 0.000 0.194 137 E C 1.108 177.770 176.600 0.103 0.000 0.997 137 E CA 0.722 57.239 56.400 0.195 0.000 0.845 137 E CB 0.243 30.040 29.700 0.161 0.000 0.782 137 E HN 0.609 nan 8.360 nan 0.000 0.491 138 S N 0.054 115.808 115.700 0.090 0.000 2.522 138 S HA -0.039 4.435 4.470 0.007 0.000 0.227 138 S C 0.483 175.113 174.600 0.050 0.000 0.986 138 S CA -0.056 58.178 58.200 0.057 0.000 0.929 138 S CB -0.050 63.179 63.200 0.049 0.000 0.769 138 S HN 0.093 nan 8.310 nan 0.000 0.529 139 D N 3.296 123.736 120.400 0.067 0.000 2.423 139 D HA 0.170 4.814 4.640 0.007 0.000 0.238 139 D C 0.784 177.099 176.300 0.025 0.000 1.142 139 D CA 0.699 54.731 54.000 0.053 0.000 0.884 139 D CB 1.208 42.054 40.800 0.076 0.000 1.199 139 D HN 0.531 nan 8.370 nan 0.000 0.438 140 T N -1.389 113.175 114.554 0.017 0.000 2.847 140 T HA 0.216 4.570 4.350 0.007 0.000 0.279 140 T C 1.280 175.976 174.700 -0.008 0.000 0.984 140 T CA -0.658 61.443 62.100 0.001 0.000 0.988 140 T CB 1.507 70.376 68.868 0.001 0.000 1.040 140 T HN 0.187 nan 8.240 nan 0.000 0.528 141 K N 0.227 120.611 120.400 -0.027 0.000 2.001 141 K HA -0.145 4.180 4.320 0.007 0.000 0.214 141 K C 2.557 179.149 176.600 -0.014 0.000 1.050 141 K CA 2.125 58.386 56.287 -0.044 0.000 0.934 141 K CB -0.941 31.517 32.500 -0.071 0.000 0.718 141 K HN 0.677 nan 8.250 nan 0.000 0.443 142 T N 1.620 116.169 114.554 -0.010 0.000 2.624 142 T HA -0.236 4.118 4.350 0.007 0.000 0.268 142 T C 1.907 176.622 174.700 0.026 0.000 1.041 142 T CA 1.636 63.739 62.100 0.006 0.000 1.159 142 T CB -0.251 68.617 68.868 0.001 0.000 0.863 142 T HN 0.335 nan 8.240 nan 0.000 0.434 143 Q N 0.069 119.884 119.800 0.026 0.000 2.124 143 Q HA 0.022 4.366 4.340 0.007 0.000 0.202 143 Q C 2.467 178.502 176.000 0.057 0.000 0.977 143 Q CA 0.955 56.781 55.803 0.037 0.000 0.850 143 Q CB -0.301 28.458 28.738 0.035 0.000 0.901 143 Q HN 0.491 nan 8.270 nan 0.000 0.429 144 L N 0.257 121.518 121.223 0.063 0.000 2.093 144 L HA -0.170 4.174 4.340 0.007 0.000 0.208 144 L C 2.257 179.235 176.870 0.180 0.000 1.085 144 L CA 0.861 55.762 54.840 0.102 0.000 0.755 144 L CB -0.371 41.731 42.059 0.072 0.000 0.904 144 L HN 0.274 nan 8.230 nan 0.000 0.435 145 I N -0.101 120.578 120.570 0.183 0.000 2.142 145 I HA -0.278 3.896 4.170 0.007 0.000 0.240 145 I C 2.858 179.056 176.117 0.134 0.000 1.078 145 I CA 1.287 62.717 61.300 0.218 0.000 1.343 145 I CB -0.638 37.443 38.000 0.136 0.000 1.046 145 I HN 0.169 nan 8.210 nan 0.000 0.405 146 A N 0.252 123.122 122.820 0.084 0.000 1.858 146 A HA -0.267 4.057 4.320 0.007 0.000 0.216 146 A C 2.529 180.128 177.584 0.026 0.000 1.190 146 A CA 2.335 54.403 52.037 0.051 0.000 0.617 146 A CB -1.074 17.944 19.000 0.031 0.000 0.827 146 A HN 0.407 nan 8.150 nan 0.000 0.443 147 S N -1.357 114.359 115.700 0.027 0.000 2.392 147 S HA -0.234 4.240 4.470 0.007 0.000 0.232 147 S C 1.753 176.292 174.600 -0.103 0.000 1.041 147 S CA 1.999 60.190 58.200 -0.015 0.000 1.026 147 S CB -0.607 62.613 63.200 0.034 0.000 0.845 147 S HN 0.667 nan 8.310 nan 0.000 0.465 148 F N 2.477 122.261 119.950 -0.277 0.000 2.146 148 F HA 0.043 4.574 4.527 0.007 0.000 0.298 148 F C 2.181 177.683 175.800 -0.496 0.000 1.096 148 F CA 2.023 59.710 58.000 -0.522 0.000 1.275 148 F CB -0.691 37.852 39.000 -0.763 0.000 1.008 148 F HN 0.218 nan 8.300 nan 0.000 0.480 149 K N 1.025 121.431 120.400 0.010 0.000 2.063 149 K HA -0.280 4.044 4.320 0.007 0.000 0.208 149 K C 2.346 178.805 176.600 -0.235 0.000 1.048 149 K CA 1.902 58.141 56.287 -0.081 0.000 0.928 149 K CB -0.431 32.094 32.500 0.043 0.000 0.713 149 K HN 0.395 nan 8.250 nan 0.000 0.442 150 K N 0.651 120.934 120.400 -0.196 0.000 1.991 150 K HA -0.220 4.104 4.320 0.007 0.000 0.212 150 K C 2.248 178.694 176.600 -0.257 0.000 1.049 150 K CA 2.027 58.210 56.287 -0.173 0.000 0.932 150 K CB -0.114 32.315 32.500 -0.119 0.000 0.717 150 K HN 0.286 nan 8.250 nan 0.000 0.441 151 Q N 0.292 119.835 119.800 -0.428 0.000 2.135 151 Q HA -0.186 4.158 4.340 0.007 0.000 0.204 151 Q C 2.191 177.875 176.000 -0.528 0.000 0.981 151 Q CA 1.399 56.878 55.803 -0.540 0.000 0.856 151 Q CB -0.158 27.983 28.738 -0.994 0.000 0.902 151 Q HN 0.305 nan 8.270 nan 0.000 0.425 152 L N 0.942 121.714 121.223 -0.751 0.000 2.046 152 L HA -0.178 4.166 4.340 0.007 0.000 0.208 152 L C 2.368 179.156 176.870 -0.137 0.000 1.077 152 L CA 1.801 56.395 54.840 -0.409 0.000 0.747 152 L CB -0.452 41.212 42.059 -0.659 0.000 0.896 152 L HN 0.035 nan 8.230 nan 0.000 0.432 153 R N -0.239 120.171 120.500 -0.150 0.000 2.091 153 R HA -0.237 4.107 4.340 0.007 0.000 0.238 153 R C 2.468 178.758 176.300 -0.017 0.000 1.136 153 R CA 2.026 58.097 56.100 -0.048 0.000 0.959 153 R CB -0.306 29.963 30.300 -0.051 0.000 0.856 153 R HN 0.463 nan 8.270 nan 0.000 0.437 154 K N 0.248 120.628 120.400 -0.034 0.000 2.025 154 K HA -0.093 4.231 4.320 0.007 0.000 0.207 154 K C 1.789 178.408 176.600 0.033 0.000 1.049 154 K CA 1.744 58.031 56.287 0.000 0.000 0.933 154 K CB -0.129 32.368 32.500 -0.004 0.000 0.714 154 K HN 0.297 nan 8.250 nan 0.000 0.438 155 S N 0.174 115.916 115.700 0.070 0.000 2.595 155 S HA -0.021 4.453 4.470 0.007 0.000 0.235 155 S C 1.355 175.989 174.600 0.058 0.000 0.974 155 S CA 0.479 58.733 58.200 0.091 0.000 0.942 155 S CB -0.153 63.154 63.200 0.178 0.000 0.766 155 S HN 0.372 nan 8.310 nan 0.000 0.536 156 L N -0.808 120.444 121.223 0.049 0.000 2.966 156 L HA 0.342 4.686 4.340 0.007 0.000 0.262 156 L C 0.885 177.772 176.870 0.028 0.000 1.165 156 L CA -0.468 54.397 54.840 0.042 0.000 0.978 156 L CB 0.125 42.225 42.059 0.068 0.000 1.337 156 L HN 0.015 nan 8.230 nan 0.000 0.563 157 K N 0.000 120.414 120.400 0.024 0.000 2.780 157 K HA 0.000 4.324 4.320 0.007 0.000 0.191 157 K CA 0.000 56.297 56.287 0.017 0.000 0.838 157 K CB 0.000 32.508 32.500 0.013 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543