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 1yjn_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRD AWENPGDGQL AELQWQRQQE WRNEGAVERI ERPTRLDKAR DATA SEQUENCE SQGYKAKQGV IVARVSVRKG SARKRRHKAG RRSKRQGVTR ITRRKDIQRV DATA SEQUENCE AEERASRTFP NLRVLNSYSV GQDGRQKWHE VILIDPNHPA IQNDDDLSWI DATA SEQUENCE CADDQADRVF RGLTGAGRRN RGLSGKGKGS EKTRPSLRSN GGKG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.598 177.584 0.024 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.013 19.000 0.022 0.000 0.831 2 R N 0.491 121.014 120.500 0.039 0.000 2.758 2 R HA 0.343 4.683 4.340 0.000 0.000 0.263 2 R C 0.704 177.053 176.300 0.083 0.000 1.010 2 R CA 0.925 57.051 56.100 0.045 0.000 1.114 2 R CB 0.301 30.620 30.300 0.033 0.000 0.985 2 R HN 0.934 nan 8.270 nan 0.000 0.439 3 S N 0.510 116.254 115.700 0.073 0.000 2.651 3 S HA 0.387 4.857 4.470 0.000 0.000 0.291 3 S C 1.063 175.730 174.600 0.111 0.000 1.141 3 S CA -0.386 57.819 58.200 0.008 0.000 1.027 3 S CB 1.973 65.138 63.200 -0.059 0.000 1.043 3 S HN 0.660 nan 8.310 nan 0.000 0.530 4 A N 1.338 124.119 122.820 -0.065 0.000 1.917 4 A HA -0.051 4.269 4.320 0.000 0.000 0.219 4 A C 1.767 179.503 177.584 0.253 0.000 1.182 4 A CA 1.592 53.643 52.037 0.023 0.000 0.633 4 A CB -1.582 17.335 19.000 -0.138 0.000 0.819 4 A HN 0.944 nan 8.150 nan 0.000 0.448 5 Y N 0.928 121.318 120.300 0.150 0.000 2.053 5 Y HA -0.302 4.248 4.550 0.000 0.000 0.277 5 Y C 3.153 179.127 175.900 0.123 0.000 1.159 5 Y CA 1.301 59.467 58.100 0.109 0.000 1.125 5 Y CB -0.558 37.937 38.460 0.059 0.000 0.969 5 Y HN 0.539 nan 8.280 nan 0.000 0.492 6 S N -0.051 115.806 115.700 0.261 0.000 2.444 6 S HA -0.312 4.158 4.470 0.000 0.000 0.244 6 S C 1.436 176.034 174.600 -0.003 0.000 1.025 6 S CA 1.776 60.021 58.200 0.074 0.000 0.995 6 S CB -1.063 62.110 63.200 -0.045 0.000 0.781 6 S HN 0.494 nan 8.310 nan 0.000 0.496 7 Y N 1.424 121.779 120.300 0.093 0.000 2.201 7 Y HA 0.245 4.795 4.550 0.000 0.000 0.292 7 Y C 2.456 178.424 175.900 0.114 0.000 1.119 7 Y CA 0.612 58.762 58.100 0.083 0.000 1.127 7 Y CB -0.529 37.971 38.460 0.066 0.000 1.019 7 Y HN 0.199 nan 8.280 nan 0.000 0.514 8 I N 0.040 120.793 120.570 0.306 0.000 2.113 8 I HA -0.417 3.753 4.170 0.000 0.000 0.242 8 I C 2.649 178.921 176.117 0.259 0.000 1.064 8 I CA 1.906 63.363 61.300 0.262 0.000 1.320 8 I CB -0.520 37.585 38.000 0.174 0.000 1.028 8 I HN 0.158 nan 8.210 nan 0.000 0.406 9 R N 1.149 121.743 120.500 0.157 0.000 2.088 9 R HA -0.269 4.071 4.340 0.000 0.000 0.232 9 R C 2.259 178.642 176.300 0.137 0.000 1.136 9 R CA 2.396 58.563 56.100 0.113 0.000 0.926 9 R CB -0.590 29.741 30.300 0.051 0.000 0.837 9 R HN 0.385 nan 8.270 nan 0.000 0.429 10 D N -0.309 120.136 120.400 0.075 0.000 2.271 10 D HA -0.183 4.457 4.640 0.000 0.000 0.207 10 D C 1.389 177.731 176.300 0.071 0.000 0.983 10 D CA 1.360 55.382 54.000 0.037 0.000 0.878 10 D CB 0.123 40.892 40.800 -0.053 0.000 0.920 10 D HN 0.473 nan 8.370 nan 0.000 0.479 11 A N -0.385 122.511 122.820 0.127 0.000 1.930 11 A HA -0.085 4.235 4.320 0.000 0.000 0.215 11 A C 1.693 179.296 177.584 0.030 0.000 1.176 11 A CA 0.406 52.492 52.037 0.082 0.000 0.632 11 A CB -1.042 18.025 19.000 0.111 0.000 0.819 11 A HN 0.319 nan 8.150 nan 0.000 0.445 12 W N 1.138 122.449 121.300 0.018 0.000 3.077 12 W HA 0.154 4.814 4.660 0.000 0.000 0.245 12 W C 1.603 178.132 176.519 0.017 0.000 1.316 12 W CA 0.487 57.843 57.345 0.019 0.000 1.537 12 W CB 0.079 29.547 29.460 0.012 0.000 1.131 12 W HN 0.474 nan 8.180 nan 0.000 0.695 13 E N -0.071 120.222 120.200 0.155 0.000 2.274 13 E HA -0.071 4.279 4.350 0.000 0.000 0.194 13 E C 0.239 176.873 176.600 0.057 0.000 0.996 13 E CA 0.704 57.164 56.400 0.101 0.000 0.840 13 E CB -0.049 29.688 29.700 0.061 0.000 0.772 13 E HN 0.178 nan 8.360 nan 0.000 0.491 14 N N 0.581 119.287 118.700 0.010 0.000 2.726 14 N HA 0.081 4.821 4.740 0.000 0.000 0.253 14 N C -2.343 173.098 175.510 -0.115 0.000 1.530 14 N CA -0.740 52.291 53.050 -0.031 0.000 0.772 14 N CB 1.370 39.840 38.487 -0.028 0.000 1.220 14 N HN 0.013 nan 8.380 nan 0.000 0.508 15 P HA -0.032 nan 4.420 nan 0.000 0.236 15 P C 1.015 178.180 177.300 -0.226 0.000 1.172 15 P CA 0.684 63.569 63.100 -0.359 0.000 0.759 15 P CB 0.089 31.539 31.700 -0.417 0.000 0.843 16 G N -1.371 107.354 108.800 -0.125 0.000 2.921 16 G HA2 0.042 4.002 3.960 0.000 0.000 0.213 16 G HA3 0.042 4.002 3.960 0.000 0.000 0.213 16 G C 0.323 175.175 174.900 -0.081 0.000 1.143 16 G CA -0.034 45.018 45.100 -0.081 0.000 0.764 16 G HN 0.207 nan 8.290 nan 0.000 0.542 17 D N -0.249 120.096 120.400 -0.091 0.000 2.595 17 D HA 0.470 5.110 4.640 0.000 0.000 0.268 17 D C 1.243 177.488 176.300 -0.092 0.000 1.181 17 D CA 0.350 54.304 54.000 -0.077 0.000 1.085 17 D CB 0.526 41.292 40.800 -0.057 0.000 1.186 17 D HN 0.214 nan 8.370 nan 0.000 0.621 18 G N 0.063 108.820 108.800 -0.071 0.000 2.586 18 G HA2 -0.351 3.609 3.960 0.000 0.000 0.308 18 G HA3 -0.351 3.609 3.960 0.000 0.000 0.308 18 G C 0.765 175.617 174.900 -0.080 0.000 1.317 18 G CA 0.772 45.832 45.100 -0.067 0.000 0.922 18 G HN 0.551 nan 8.290 nan 0.000 0.551 19 Q N -1.127 118.633 119.800 -0.067 0.000 2.084 19 Q HA -0.061 4.279 4.340 0.000 0.000 0.202 19 Q C 2.789 178.733 176.000 -0.093 0.000 0.978 19 Q CA 1.460 57.224 55.803 -0.065 0.000 0.844 19 Q CB -0.184 28.531 28.738 -0.038 0.000 0.898 19 Q HN 0.505 nan 8.270 nan 0.000 0.426 20 L N 1.064 122.206 121.223 -0.134 0.000 2.081 20 L HA -0.226 4.114 4.340 0.000 0.000 0.212 20 L C 2.085 178.812 176.870 -0.238 0.000 1.080 20 L CA 2.075 56.773 54.840 -0.235 0.000 0.754 20 L CB -0.883 40.928 42.059 -0.414 0.000 0.893 20 L HN 0.151 nan 8.230 nan 0.000 0.433 21 A N -0.614 122.098 122.820 -0.181 0.000 1.841 21 A HA -0.297 4.023 4.320 0.000 0.000 0.216 21 A C 2.331 179.871 177.584 -0.075 0.000 1.199 21 A CA 1.828 53.784 52.037 -0.134 0.000 0.621 21 A CB -0.979 17.956 19.000 -0.108 0.000 0.835 21 A HN 0.603 nan 8.150 nan 0.000 0.445 22 E N -0.410 119.746 120.200 -0.074 0.000 2.130 22 E HA -0.204 4.146 4.350 0.000 0.000 0.196 22 E C 1.967 178.581 176.600 0.022 0.000 0.998 22 E CA 1.120 57.498 56.400 -0.036 0.000 0.806 22 E CB -0.210 29.443 29.700 -0.077 0.000 0.738 22 E HN 0.601 nan 8.360 nan 0.000 0.459 23 L N 0.447 121.643 121.223 -0.045 0.000 2.046 23 L HA -0.226 4.114 4.340 0.000 0.000 0.208 23 L C 2.718 179.510 176.870 -0.130 0.000 1.077 23 L CA 1.177 55.977 54.840 -0.066 0.000 0.747 23 L CB -0.216 41.799 42.059 -0.074 0.000 0.896 23 L HN 0.268 nan 8.230 nan 0.000 0.432 24 Q N -1.215 118.488 119.800 -0.161 0.000 2.046 24 Q HA -0.269 4.071 4.340 0.000 0.000 0.200 24 Q C 1.816 177.693 176.000 -0.204 0.000 0.975 24 Q CA 1.862 57.510 55.803 -0.257 0.000 0.836 24 Q CB -0.653 27.958 28.738 -0.212 0.000 0.896 24 Q HN 0.610 nan 8.270 nan 0.000 0.428 25 W N 2.080 123.248 121.300 -0.221 0.000 2.321 25 W HA -0.249 4.411 4.660 0.000 0.000 0.285 25 W C 1.910 178.317 176.519 -0.187 0.000 1.213 25 W CA 1.846 59.091 57.345 -0.166 0.000 1.205 25 W CB 0.121 29.511 29.460 -0.116 0.000 1.134 25 W HN 0.247 nan 8.180 nan 0.000 0.549 26 Q N -0.595 119.188 119.800 -0.027 0.000 2.036 26 Q HA -0.092 4.248 4.340 0.000 0.000 0.195 26 Q C 2.352 178.129 176.000 -0.371 0.000 0.971 26 Q CA 1.347 57.054 55.803 -0.161 0.000 0.826 26 Q CB -0.323 28.415 28.738 -0.001 0.000 0.896 26 Q HN 0.230 nan 8.270 nan 0.000 0.449 27 R N 0.852 121.062 120.500 -0.483 0.000 2.097 27 R HA -0.202 4.138 4.340 0.000 0.000 0.236 27 R C 2.287 177.956 176.300 -1.052 0.000 1.135 27 R CA 1.737 57.353 56.100 -0.807 0.000 0.934 27 R CB -0.389 29.184 30.300 -1.212 0.000 0.846 27 R HN 0.303 nan 8.270 nan 0.000 0.431 28 Q N 0.522 119.641 119.800 -1.135 0.000 2.268 28 Q HA -0.305 4.035 4.340 0.000 0.000 0.213 28 Q C 2.189 177.963 176.000 -0.376 0.000 0.995 28 Q CA 1.790 57.112 55.803 -0.801 0.000 0.901 28 Q CB -0.130 28.305 28.738 -0.506 0.000 0.921 28 Q HN 0.489 nan 8.270 nan 0.000 0.421 29 Q N 0.014 119.576 119.800 -0.397 0.000 2.084 29 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 29 Q C 1.754 177.679 176.000 -0.126 0.000 0.978 29 Q CA 1.285 56.931 55.803 -0.261 0.000 0.844 29 Q CB 0.047 28.575 28.738 -0.351 0.000 0.898 29 Q HN 0.462 nan 8.270 nan 0.000 0.426 30 E N -0.568 119.551 120.200 -0.135 0.000 2.112 30 E HA -0.145 4.205 4.350 0.000 0.000 0.190 30 E C 1.664 178.357 176.600 0.155 0.000 0.979 30 E CA 0.504 56.907 56.400 0.006 0.000 0.814 30 E CB 0.022 29.731 29.700 0.015 0.000 0.762 30 E HN 0.397 nan 8.360 nan 0.000 0.460 31 W N 1.447 122.644 121.300 -0.172 0.000 2.358 31 W HA -0.088 4.572 4.660 0.000 0.000 0.303 31 W C 1.926 178.487 176.519 0.071 0.000 1.208 31 W CA 0.644 57.873 57.345 -0.194 0.000 1.274 31 W CB -0.639 28.400 29.460 -0.702 0.000 1.138 31 W HN 0.017 nan 8.180 nan 0.000 0.515 32 R N 0.144 120.852 120.500 0.346 0.000 2.328 32 R HA -0.084 4.256 4.340 0.000 0.000 0.207 32 R C 0.971 177.397 176.300 0.211 0.000 1.056 32 R CA 0.767 57.083 56.100 0.360 0.000 1.016 32 R CB -0.304 30.149 30.300 0.255 0.000 0.872 32 R HN 0.162 nan 8.270 nan 0.000 0.471 33 N N 0.318 119.116 118.700 0.163 0.000 2.184 33 N HA 0.039 4.779 4.740 0.000 0.000 0.206 33 N C -0.170 175.403 175.510 0.105 0.000 1.151 33 N CA 0.241 53.355 53.050 0.106 0.000 0.878 33 N CB 0.689 39.215 38.487 0.066 0.000 1.014 33 N HN 0.305 nan 8.380 nan 0.000 0.512 34 E N -0.140 120.143 120.200 0.139 0.000 2.359 34 E HA 0.392 4.742 4.350 0.000 0.000 0.255 34 E C 0.786 177.445 176.600 0.099 0.000 1.191 34 E CA -0.701 55.762 56.400 0.104 0.000 0.952 34 E CB 0.862 30.615 29.700 0.089 0.000 1.152 34 E HN 0.035 nan 8.360 nan 0.000 0.496 35 G N -0.299 108.540 108.800 0.065 0.000 2.468 35 G HA2 0.186 4.146 3.960 0.000 0.000 0.264 35 G HA3 0.186 4.146 3.960 0.000 0.000 0.264 35 G C 0.621 175.557 174.900 0.059 0.000 1.460 35 G CA 0.362 45.492 45.100 0.049 0.000 1.060 35 G HN 0.497 nan 8.290 nan 0.000 0.543 36 A N -2.056 120.782 122.820 0.030 0.000 1.984 36 A HA 0.464 4.784 4.320 0.000 0.000 0.214 36 A C 0.538 178.136 177.584 0.023 0.000 1.173 36 A CA 0.853 52.903 52.037 0.021 0.000 0.673 36 A CB 0.142 19.141 19.000 -0.003 0.000 0.830 36 A HN 0.601 nan 8.150 nan 0.000 0.453 37 V N 1.818 121.742 119.914 0.016 0.000 2.447 37 V HA 0.381 4.501 4.120 0.000 0.000 0.292 37 V C -1.500 174.618 176.094 0.040 0.000 1.021 37 V CA -0.773 61.546 62.300 0.031 0.000 0.850 37 V CB 1.532 33.365 31.823 0.016 0.000 1.005 37 V HN 0.307 nan 8.190 nan 0.000 0.426 38 E N 3.670 123.892 120.200 0.038 0.000 2.155 38 E HA 0.371 4.721 4.350 0.000 0.000 0.264 38 E C -0.273 176.360 176.600 0.055 0.000 0.886 38 E CA -0.695 55.725 56.400 0.033 0.000 0.752 38 E CB 2.427 32.115 29.700 -0.019 0.000 1.133 38 E HN 0.619 nan 8.360 nan 0.000 0.414 39 R N 3.709 124.283 120.500 0.125 0.000 2.537 39 R HA 0.299 4.639 4.340 0.000 0.000 0.280 39 R C 0.106 176.425 176.300 0.032 0.000 1.058 39 R CA -0.065 56.100 56.100 0.108 0.000 1.057 39 R CB 0.267 30.674 30.300 0.178 0.000 0.973 39 R HN 0.589 nan 8.270 nan 0.000 0.438 40 I N 0.219 120.783 120.570 -0.009 0.000 2.545 40 I HA 0.307 4.477 4.170 0.000 0.000 0.292 40 I C 0.476 176.591 176.117 -0.004 0.000 1.040 40 I CA -0.900 60.394 61.300 -0.011 0.000 1.068 40 I CB 2.288 40.264 38.000 -0.039 0.000 1.251 40 I HN 0.720 nan 8.210 nan 0.000 0.424 41 E N 3.102 123.311 120.200 0.016 0.000 2.110 41 E HA -0.014 4.336 4.350 0.000 0.000 0.193 41 E C 0.080 176.702 176.600 0.037 0.000 0.988 41 E CA 0.996 57.413 56.400 0.030 0.000 0.804 41 E CB 0.472 30.194 29.700 0.036 0.000 0.745 41 E HN 0.484 nan 8.360 nan 0.000 0.458 42 R N 0.326 120.835 120.500 0.016 0.000 2.686 42 R HA 0.361 4.701 4.340 0.000 0.000 0.283 42 R C -2.707 173.551 176.300 -0.071 0.000 0.978 42 R CA -2.301 53.794 56.100 -0.007 0.000 0.897 42 R CB 1.316 31.631 30.300 0.026 0.000 1.192 42 R HN -0.058 nan 8.270 nan 0.000 0.457 43 P HA 0.078 nan 4.420 nan 0.000 0.264 43 P C 0.366 177.614 177.300 -0.087 0.000 1.193 43 P CA 0.196 63.177 63.100 -0.198 0.000 0.763 43 P CB 0.591 32.011 31.700 -0.466 0.000 0.810 44 T N 2.341 116.896 114.554 0.001 0.000 3.072 44 T HA -0.016 4.334 4.350 0.000 0.000 0.266 44 T C 0.648 175.293 174.700 -0.092 0.000 1.127 44 T CA 0.992 63.121 62.100 0.049 0.000 1.107 44 T CB -0.214 68.765 68.868 0.184 0.000 0.910 44 T HN 0.354 nan 8.240 nan 0.000 0.513 45 R N 0.610 120.936 120.500 -0.289 0.000 2.639 45 R HA 0.377 4.717 4.340 0.000 0.000 0.273 45 R C 0.642 176.643 176.300 -0.498 0.000 1.732 45 R CA -0.205 55.581 56.100 -0.524 0.000 1.586 45 R CB 0.343 30.051 30.300 -0.987 0.000 1.263 45 R HN 0.159 nan 8.270 nan 0.000 0.615 46 L N 1.656 122.697 121.223 -0.304 0.000 1.991 46 L HA -0.366 3.974 4.340 0.000 0.000 0.221 46 L C 2.162 178.800 176.870 -0.387 0.000 1.079 46 L CA 2.326 56.982 54.840 -0.307 0.000 0.778 46 L CB -0.200 41.750 42.059 -0.182 0.000 0.893 46 L HN 0.662 nan 8.230 nan 0.000 0.437 47 D N -0.108 120.082 120.400 -0.350 0.000 2.160 47 D HA -0.345 4.295 4.640 0.000 0.000 0.189 47 D C 1.942 178.059 176.300 -0.305 0.000 1.003 47 D CA 2.098 55.903 54.000 -0.324 0.000 0.846 47 D CB -0.431 40.287 40.800 -0.137 0.000 0.949 47 D HN 0.172 nan 8.370 nan 0.000 0.446 48 K N 1.314 121.484 120.400 -0.382 0.000 2.009 48 K HA -0.092 4.228 4.320 0.000 0.000 0.210 48 K C 2.319 178.706 176.600 -0.355 0.000 1.049 48 K CA 2.124 58.159 56.287 -0.420 0.000 0.929 48 K CB -0.825 31.240 32.500 -0.725 0.000 0.714 48 K HN 0.233 nan 8.250 nan 0.000 0.440 49 A N 0.929 123.475 122.820 -0.457 0.000 1.873 49 A HA -0.230 4.090 4.320 0.000 0.000 0.218 49 A C 2.185 179.774 177.584 0.009 0.000 1.193 49 A CA 2.093 54.022 52.037 -0.180 0.000 0.629 49 A CB -0.630 18.158 19.000 -0.353 0.000 0.826 49 A HN 0.395 nan 8.150 nan 0.000 0.447 50 R N -0.795 119.684 120.500 -0.036 0.000 2.073 50 R HA -0.110 4.230 4.340 0.000 0.000 0.234 50 R C 2.643 178.932 176.300 -0.018 0.000 1.134 50 R CA 1.483 57.589 56.100 0.011 0.000 0.952 50 R CB -0.557 29.660 30.300 -0.137 0.000 0.850 50 R HN 0.557 nan 8.270 nan 0.000 0.433 51 S N 0.752 116.407 115.700 -0.074 0.000 2.400 51 S HA -0.181 4.289 4.470 0.000 0.000 0.232 51 S C 1.740 176.338 174.600 -0.004 0.000 1.025 51 S CA 1.353 59.526 58.200 -0.044 0.000 0.993 51 S CB 0.025 63.182 63.200 -0.072 0.000 0.808 51 S HN 0.359 nan 8.310 nan 0.000 0.478 52 Q N -0.988 118.819 119.800 0.013 0.000 2.408 52 Q HA 0.255 4.595 4.340 0.000 0.000 0.205 52 Q C 1.387 177.443 176.000 0.094 0.000 0.919 52 Q CA 0.548 56.386 55.803 0.059 0.000 0.932 52 Q CB 0.552 29.343 28.738 0.089 0.000 1.058 52 Q HN 0.698 nan 8.270 nan 0.000 0.517 53 G N 0.075 108.933 108.800 0.097 0.000 2.425 53 G HA2 -0.240 3.720 3.960 0.000 0.000 0.177 53 G HA3 -0.240 3.720 3.960 0.000 0.000 0.177 53 G C -0.337 174.625 174.900 0.103 0.000 0.999 53 G CA -0.562 44.604 45.100 0.109 0.000 0.723 53 G HN 0.295 nan 8.290 nan 0.000 0.491 54 Y N 2.168 122.461 120.300 -0.012 0.000 2.683 54 Y HA 0.495 5.045 4.550 0.000 0.000 0.340 54 Y C 0.384 176.260 175.900 -0.041 0.000 1.245 54 Y CA 0.594 58.676 58.100 -0.031 0.000 1.485 54 Y CB 0.524 38.960 38.460 -0.040 0.000 1.328 54 Y HN 0.106 nan 8.280 nan 0.000 0.603 55 K N 4.021 123.855 120.400 -0.943 0.000 2.565 55 K HA 0.558 4.878 4.320 0.000 0.000 0.251 55 K C -1.437 174.610 176.600 -0.922 0.000 0.956 55 K CA -0.781 55.086 56.287 -0.700 0.000 0.809 55 K CB 1.698 33.995 32.500 -0.338 0.000 1.267 55 K HN 0.703 nan 8.250 nan 0.000 0.438 56 A N 3.894 126.359 122.820 -0.593 0.000 2.655 56 A HA 0.175 4.495 4.320 0.000 0.000 0.297 56 A C -0.175 177.267 177.584 -0.236 0.000 1.461 56 A CA 0.640 52.481 52.037 -0.327 0.000 1.146 56 A CB -0.321 18.620 19.000 -0.098 0.000 1.108 56 A HN 0.700 nan 8.150 nan 0.000 0.550 57 K N 1.276 121.522 120.400 -0.256 0.000 2.571 57 K HA 0.339 4.659 4.320 0.000 0.000 0.289 57 K C -1.038 175.433 176.600 -0.215 0.000 1.028 57 K CA -0.697 55.466 56.287 -0.207 0.000 0.895 57 K CB 1.088 33.456 32.500 -0.219 0.000 1.534 57 K HN 0.650 nan 8.250 nan 0.000 0.421 58 Q N 0.304 119.946 119.800 -0.263 0.000 2.295 58 Q HA 0.352 4.692 4.340 0.000 0.000 0.259 58 Q C 0.388 176.114 176.000 -0.457 0.000 0.976 58 Q CA 0.588 56.169 55.803 -0.370 0.000 0.923 58 Q CB 1.240 29.654 28.738 -0.540 0.000 1.185 58 Q HN 0.923 nan 8.270 nan 0.000 0.410 59 G N 1.452 110.082 108.800 -0.285 0.000 2.201 59 G HA2 -0.216 3.744 3.960 0.000 0.000 0.212 59 G HA3 -0.216 3.744 3.960 0.000 0.000 0.212 59 G C -0.076 174.734 174.900 -0.150 0.000 0.994 59 G CA -0.385 44.602 45.100 -0.188 0.000 0.644 59 G HN 0.474 nan 8.290 nan 0.000 0.508 60 V N 1.837 121.656 119.914 -0.158 0.000 2.350 60 V HA 0.722 4.842 4.120 0.000 0.000 0.276 60 V C 0.053 176.109 176.094 -0.063 0.000 1.028 60 V CA -0.507 61.719 62.300 -0.124 0.000 0.860 60 V CB 1.294 32.996 31.823 -0.202 0.000 0.990 60 V HN 0.265 nan 8.190 nan 0.000 0.453 61 I N 5.063 125.584 120.570 -0.081 0.000 2.693 61 I HA 0.656 4.826 4.170 0.000 0.000 0.303 61 I C -0.312 175.737 176.117 -0.114 0.000 1.025 61 I CA -0.522 60.700 61.300 -0.130 0.000 1.086 61 I CB 2.333 40.143 38.000 -0.316 0.000 1.268 61 I HN 0.281 nan 8.210 nan 0.000 0.440 62 V N 3.484 123.322 119.914 -0.127 0.000 2.686 62 V HA 0.899 5.019 4.120 0.000 0.000 0.306 62 V C -0.669 175.336 176.094 -0.148 0.000 1.065 62 V CA -0.646 61.574 62.300 -0.134 0.000 0.894 62 V CB 1.575 33.331 31.823 -0.111 0.000 1.004 62 V HN 0.866 nan 8.190 nan 0.000 0.424 63 A N 4.389 127.119 122.820 -0.150 0.000 2.475 63 A HA 0.886 5.206 4.320 0.000 0.000 0.301 63 A C -0.739 176.780 177.584 -0.110 0.000 1.059 63 A CA -0.828 51.166 52.037 -0.072 0.000 0.710 63 A CB 1.853 20.894 19.000 0.068 0.000 1.288 63 A HN 0.801 nan 8.150 nan 0.000 0.408 64 R N 1.741 122.169 120.500 -0.119 0.000 2.294 64 R HA 0.623 4.963 4.340 0.000 0.000 0.319 64 R C -1.551 174.715 176.300 -0.055 0.000 0.984 64 R CA -0.219 55.777 56.100 -0.174 0.000 0.861 64 R CB 1.055 31.132 30.300 -0.372 0.000 1.104 64 R HN 0.499 nan 8.270 nan 0.000 0.451 65 V N 3.436 123.350 119.914 -0.001 0.000 2.555 65 V HA 0.376 4.496 4.120 0.000 0.000 0.302 65 V C -0.283 175.849 176.094 0.063 0.000 1.038 65 V CA -0.701 61.620 62.300 0.035 0.000 0.887 65 V CB 1.858 33.682 31.823 0.001 0.000 0.991 65 V HN 0.947 nan 8.190 nan 0.000 0.434 66 S N 3.687 119.383 115.700 -0.007 0.000 2.472 66 S HA 0.885 5.355 4.470 0.000 0.000 0.303 66 S C -0.971 173.511 174.600 -0.197 0.000 1.099 66 S CA -0.589 57.461 58.200 -0.249 0.000 1.077 66 S CB 1.792 64.779 63.200 -0.355 0.000 1.031 66 S HN 0.481 nan 8.310 nan 0.000 0.487 67 V N 3.346 123.119 119.914 -0.235 0.000 2.876 67 V HA 0.617 4.737 4.120 0.000 0.000 0.312 67 V C 0.023 176.013 176.094 -0.173 0.000 1.085 67 V CA -1.189 61.018 62.300 -0.154 0.000 0.945 67 V CB 1.994 33.752 31.823 -0.107 0.000 1.017 67 V HN 1.104 nan 8.190 nan 0.000 0.428 68 R N 2.731 123.158 120.500 -0.121 0.000 2.679 68 R HA 0.277 4.617 4.340 0.000 0.000 0.268 68 R C -0.487 175.764 176.300 -0.081 0.000 1.044 68 R CA -0.047 55.991 56.100 -0.104 0.000 1.105 68 R CB 0.113 30.372 30.300 -0.067 0.000 0.989 68 R HN 0.700 nan 8.270 nan 0.000 0.447 69 K N 0.747 121.104 120.400 -0.072 0.000 2.098 69 K HA 0.517 4.837 4.320 0.000 0.000 0.244 69 K C 0.162 176.748 176.600 -0.024 0.000 1.014 69 K CA 0.358 56.620 56.287 -0.041 0.000 0.917 69 K CB 0.724 33.205 32.500 -0.032 0.000 1.072 69 K HN 0.934 nan 8.250 nan 0.000 0.477 70 G N 0.191 108.985 108.800 -0.010 0.000 2.610 70 G HA2 -0.220 3.740 3.960 0.000 0.000 0.304 70 G HA3 -0.220 3.740 3.960 0.000 0.000 0.304 70 G C -0.146 174.752 174.900 -0.004 0.000 1.309 70 G CA -0.329 44.769 45.100 -0.004 0.000 0.906 70 G HN 0.724 nan 8.290 nan 0.000 0.521 71 S N -0.114 115.585 115.700 -0.001 0.000 2.602 71 S HA 0.738 5.208 4.470 0.000 0.000 0.257 71 S C 1.082 175.680 174.600 -0.003 0.000 1.250 71 S CA 0.863 59.063 58.200 -0.000 0.000 0.986 71 S CB 0.651 63.853 63.200 0.003 0.000 1.040 71 S HN 2.474 nan 8.310 nan 0.000 0.562 72 A N 0.225 123.044 122.820 -0.001 0.000 2.425 72 A HA 0.496 4.816 4.320 0.000 0.000 0.249 72 A C 0.131 177.714 177.584 -0.002 0.000 1.084 72 A CA -0.474 51.562 52.037 -0.002 0.000 0.781 72 A CB -0.287 18.714 19.000 0.001 0.000 1.019 72 A HN 0.661 nan 8.150 nan 0.000 0.490 73 R N 1.437 121.935 120.500 -0.004 0.000 2.891 73 R HA 0.237 4.577 4.340 0.000 0.000 0.248 73 R C -0.082 176.218 176.300 -0.001 0.000 1.439 73 R CA 0.369 56.467 56.100 -0.004 0.000 1.288 73 R CB -0.106 30.189 30.300 -0.008 0.000 1.212 73 R HN 0.667 nan 8.270 nan 0.000 0.605 74 K N 1.687 122.089 120.400 0.003 0.000 2.164 74 K HA 0.392 4.712 4.320 0.000 0.000 0.258 74 K C -0.427 176.179 176.600 0.009 0.000 0.951 74 K CA -0.775 55.517 56.287 0.008 0.000 0.844 74 K CB 1.114 33.622 32.500 0.014 0.000 1.099 74 K HN 0.336 nan 8.250 nan 0.000 0.435 75 R N 2.798 123.304 120.500 0.009 0.000 2.357 75 R HA 0.213 4.553 4.340 0.000 0.000 0.296 75 R C 0.085 176.393 176.300 0.014 0.000 1.052 75 R CA -0.688 55.415 56.100 0.004 0.000 0.988 75 R CB 1.151 31.451 30.300 -0.000 0.000 1.025 75 R HN 0.509 nan 8.270 nan 0.000 0.469 76 R N 3.009 123.506 120.500 -0.005 0.000 2.643 76 R HA -0.018 4.322 4.340 0.000 0.000 0.270 76 R C 0.276 176.547 176.300 -0.049 0.000 1.061 76 R CA -0.417 55.677 56.100 -0.010 0.000 1.107 76 R CB 0.515 30.766 30.300 -0.083 0.000 0.999 76 R HN 0.696 nan 8.270 nan 0.000 0.460 77 H N 2.598 121.667 119.070 -0.002 0.000 3.001 77 H HA -0.009 4.547 4.556 0.000 0.000 0.334 77 H C -0.690 174.637 175.328 -0.002 0.000 1.034 77 H CA 0.382 56.429 56.048 -0.002 0.000 1.420 77 H CB 0.557 30.318 29.762 -0.001 0.000 1.405 77 H HN 0.554 nan 8.280 nan 0.000 0.593 78 K N 1.954 122.356 120.400 0.004 0.000 2.498 78 K HA 0.480 4.800 4.320 0.000 0.000 0.207 78 K C -0.322 176.294 176.600 0.027 0.000 1.033 78 K CA 0.054 56.324 56.287 -0.029 0.000 1.138 78 K CB 0.658 33.146 32.500 -0.020 0.000 0.860 78 K HN 0.737 nan 8.250 nan 0.000 0.490 79 A N -0.207 122.676 122.820 0.106 0.000 2.536 79 A HA 0.610 4.930 4.320 0.000 0.000 0.293 79 A C -0.629 177.055 177.584 0.167 0.000 1.119 79 A CA -0.607 51.492 52.037 0.103 0.000 0.654 79 A CB 0.243 19.281 19.000 0.063 0.000 1.291 79 A HN 0.166 nan 8.150 nan 0.000 0.439 80 G N -0.385 108.468 108.800 0.087 0.000 2.353 80 G HA2 0.475 4.435 3.960 0.000 0.000 0.239 80 G HA3 0.475 4.435 3.960 0.000 0.000 0.239 80 G C -0.263 174.635 174.900 -0.003 0.000 1.295 80 G CA 0.343 45.475 45.100 0.054 0.000 0.884 80 G HN 0.709 nan 8.290 nan 0.000 0.537 81 R N 0.035 120.486 120.500 -0.082 0.000 2.536 81 R HA 0.253 4.593 4.340 0.000 0.000 0.269 81 R C 0.192 176.395 176.300 -0.162 0.000 1.113 81 R CA -0.800 55.189 56.100 -0.184 0.000 0.948 81 R CB 1.297 31.324 30.300 -0.455 0.000 1.237 81 R HN 0.838 nan 8.270 nan 0.000 0.441 82 R N 1.499 121.935 120.500 -0.107 0.000 2.694 82 R HA 0.143 4.483 4.340 0.000 0.000 0.268 82 R C 0.605 176.849 176.300 -0.094 0.000 1.061 82 R CA 0.382 56.436 56.100 -0.076 0.000 1.133 82 R CB 0.542 30.812 30.300 -0.050 0.000 1.020 82 R HN 0.810 nan 8.270 nan 0.000 0.475 83 S N 1.044 116.706 115.700 -0.064 0.000 2.409 83 S HA -0.277 4.193 4.470 0.000 0.000 0.237 83 S C 1.665 176.232 174.600 -0.054 0.000 1.060 83 S CA 1.334 59.503 58.200 -0.053 0.000 1.052 83 S CB -0.278 62.906 63.200 -0.027 0.000 0.871 83 S HN 0.662 nan 8.310 nan 0.000 0.465 84 K N 1.483 121.854 120.400 -0.049 0.000 2.032 84 K HA 0.009 4.329 4.320 0.000 0.000 0.209 84 K C 1.693 178.262 176.600 -0.051 0.000 1.048 84 K CA 1.210 57.473 56.287 -0.040 0.000 0.927 84 K CB -0.327 32.153 32.500 -0.033 0.000 0.712 84 K HN 0.359 nan 8.250 nan 0.000 0.441 85 R N 0.835 121.287 120.500 -0.080 0.000 2.391 85 R HA 0.100 4.440 4.340 0.000 0.000 0.249 85 R C 0.967 177.169 176.300 -0.163 0.000 0.957 85 R CA 0.164 56.207 56.100 -0.096 0.000 1.093 85 R CB 0.046 30.291 30.300 -0.093 0.000 1.156 85 R HN 0.358 nan 8.270 nan 0.000 0.526 86 Q N 0.190 119.890 119.800 -0.167 0.000 2.246 86 Q HA 0.167 4.507 4.340 0.000 0.000 0.202 86 Q C 0.486 176.497 176.000 0.017 0.000 0.883 86 Q CA -0.152 55.531 55.803 -0.200 0.000 0.952 86 Q CB 1.024 29.662 28.738 -0.166 0.000 1.078 86 Q HN 0.218 nan 8.270 nan 0.000 0.493 87 G N -0.499 108.306 108.800 0.009 0.000 2.503 87 G HA2 0.336 4.296 3.960 0.000 0.000 0.257 87 G HA3 0.336 4.296 3.960 0.000 0.000 0.257 87 G C 0.468 175.400 174.900 0.054 0.000 1.214 87 G CA -0.292 44.828 45.100 0.033 0.000 0.839 87 G HN 0.097 nan 8.290 nan 0.000 0.559 88 V N 0.465 120.406 119.914 0.045 0.000 3.219 88 V HA 0.020 4.140 4.120 0.000 0.000 0.214 88 V C 2.463 178.571 176.094 0.023 0.000 1.433 88 V CA 1.187 63.510 62.300 0.039 0.000 1.301 88 V CB -0.207 31.641 31.823 0.042 0.000 1.160 88 V HN 0.634 nan 8.190 nan 0.000 0.505 89 T N 1.066 115.632 114.554 0.021 0.000 2.732 89 T HA -0.097 4.253 4.350 0.000 0.000 0.261 89 T C 1.804 176.511 174.700 0.012 0.000 1.040 89 T CA 1.704 63.813 62.100 0.014 0.000 1.145 89 T CB -0.169 68.707 68.868 0.014 0.000 0.866 89 T HN 0.353 nan 8.240 nan 0.000 0.427 90 R N 0.407 120.915 120.500 0.012 0.000 2.310 90 R HA 0.267 4.607 4.340 0.000 0.000 0.202 90 R C 0.288 176.593 176.300 0.008 0.000 0.933 90 R CA 0.019 56.125 56.100 0.010 0.000 1.054 90 R CB -0.269 30.036 30.300 0.009 0.000 0.985 90 R HN 0.394 nan 8.270 nan 0.000 0.489 91 I N 2.242 122.818 120.570 0.009 0.000 2.618 91 I HA -0.031 4.139 4.170 0.000 0.000 0.284 91 I C 0.672 176.792 176.117 0.006 0.000 1.146 91 I CA 0.476 61.781 61.300 0.008 0.000 1.425 91 I CB 0.757 38.763 38.000 0.010 0.000 1.383 91 I HN 0.078 nan 8.210 nan 0.000 0.562 92 T N 3.793 118.350 114.554 0.005 0.000 2.907 92 T HA 0.541 4.891 4.350 0.000 0.000 0.292 92 T C -0.110 174.591 174.700 0.002 0.000 1.043 92 T CA -1.270 60.832 62.100 0.004 0.000 1.003 92 T CB 1.655 70.526 68.868 0.005 0.000 1.084 92 T HN 0.382 nan 8.240 nan 0.000 0.483 93 R N 1.097 121.597 120.500 0.000 0.000 2.679 93 R HA 0.318 4.658 4.340 0.000 0.000 0.269 93 R C 0.870 177.170 176.300 -0.001 0.000 1.076 93 R CA -0.538 55.562 56.100 -0.001 0.000 1.160 93 R CB 0.662 30.960 30.300 -0.004 0.000 1.054 93 R HN 0.735 nan 8.270 nan 0.000 0.507 94 R N 0.688 121.188 120.500 -0.000 0.000 2.334 94 R HA 0.095 4.435 4.340 0.000 0.000 0.220 94 R C 0.312 176.611 176.300 -0.002 0.000 0.917 94 R CA 0.196 56.296 56.100 0.000 0.000 1.073 94 R CB 0.283 30.584 30.300 0.002 0.000 1.056 94 R HN 0.307 nan 8.270 nan 0.000 0.506 95 K N 2.464 122.860 120.400 -0.006 0.000 2.450 95 K HA 0.061 4.381 4.320 0.000 0.000 0.257 95 K C -0.890 175.697 176.600 -0.021 0.000 0.953 95 K CA -0.656 55.623 56.287 -0.013 0.000 0.844 95 K CB 1.132 33.625 32.500 -0.012 0.000 1.103 95 K HN 0.005 nan 8.250 nan 0.000 0.429 96 D N 4.181 124.566 120.400 -0.024 0.000 2.362 96 D HA -0.031 4.609 4.640 0.000 0.000 0.242 96 D C 1.476 177.738 176.300 -0.063 0.000 1.132 96 D CA -0.218 53.765 54.000 -0.028 0.000 0.907 96 D CB 0.885 41.678 40.800 -0.012 0.000 1.195 96 D HN 0.491 nan 8.370 nan 0.000 0.429 97 I N 0.139 120.672 120.570 -0.061 0.000 2.185 97 I HA -0.377 3.793 4.170 0.000 0.000 0.246 97 I C 2.662 178.616 176.117 -0.272 0.000 1.088 97 I CA 1.665 62.899 61.300 -0.111 0.000 1.347 97 I CB -0.433 37.539 38.000 -0.047 0.000 1.041 97 I HN 0.558 nan 8.210 nan 0.000 0.415 98 Q N 0.981 120.571 119.800 -0.349 0.000 2.181 98 Q HA -0.267 4.073 4.340 0.000 0.000 0.205 98 Q C 2.296 178.086 176.000 -0.351 0.000 0.980 98 Q CA 1.667 57.086 55.803 -0.641 0.000 0.862 98 Q CB -0.009 28.556 28.738 -0.288 0.000 0.905 98 Q HN 0.355 nan 8.270 nan 0.000 0.429 99 R N -0.882 119.501 120.500 -0.194 0.000 2.090 99 R HA -0.058 4.282 4.340 0.000 0.000 0.228 99 R C 2.135 178.357 176.300 -0.130 0.000 1.110 99 R CA 1.110 57.129 56.100 -0.135 0.000 0.973 99 R CB 0.058 30.308 30.300 -0.082 0.000 0.869 99 R HN 0.153 nan 8.270 nan 0.000 0.440 100 V N 0.754 120.593 119.914 -0.125 0.000 2.343 100 V HA -0.239 3.881 4.120 0.000 0.000 0.247 100 V C 2.372 178.402 176.094 -0.106 0.000 1.051 100 V CA 1.914 64.160 62.300 -0.090 0.000 1.036 100 V CB -0.882 30.893 31.823 -0.079 0.000 0.654 100 V HN 0.478 nan 8.190 nan 0.000 0.451 101 A N -0.012 122.704 122.820 -0.173 0.000 1.865 101 A HA -0.288 4.032 4.320 0.000 0.000 0.217 101 A C 2.194 179.705 177.584 -0.121 0.000 1.191 101 A CA 2.141 54.081 52.037 -0.162 0.000 0.623 101 A CB -0.606 18.227 19.000 -0.279 0.000 0.826 101 A HN 0.626 nan 8.150 nan 0.000 0.444 102 E N -0.528 119.581 120.200 -0.151 0.000 2.097 102 E HA -0.243 4.107 4.350 0.000 0.000 0.196 102 E C 2.069 178.589 176.600 -0.133 0.000 1.000 102 E CA 1.508 57.828 56.400 -0.133 0.000 0.804 102 E CB -0.216 29.396 29.700 -0.147 0.000 0.740 102 E HN 0.756 nan 8.360 nan 0.000 0.454 103 E N 0.485 120.606 120.200 -0.133 0.000 2.047 103 E HA -0.145 4.205 4.350 0.000 0.000 0.191 103 E C 2.167 178.787 176.600 0.032 0.000 0.987 103 E CA 0.631 56.967 56.400 -0.106 0.000 0.799 103 E CB 0.003 29.698 29.700 -0.009 0.000 0.752 103 E HN 0.130 nan 8.360 nan 0.000 0.449 104 R N 0.231 120.742 120.500 0.019 0.000 2.127 104 R HA -0.147 4.193 4.340 0.000 0.000 0.238 104 R C 2.212 178.540 176.300 0.048 0.000 1.134 104 R CA 1.067 57.187 56.100 0.033 0.000 0.975 104 R CB -0.198 30.101 30.300 -0.001 0.000 0.865 104 R HN 0.112 nan 8.270 nan 0.000 0.447 105 A N 0.035 122.888 122.820 0.055 0.000 1.843 105 A HA -0.125 4.195 4.320 0.000 0.000 0.213 105 A C 2.152 179.872 177.584 0.226 0.000 1.202 105 A CA 1.428 53.553 52.037 0.146 0.000 0.607 105 A CB -0.793 18.272 19.000 0.108 0.000 0.847 105 A HN 0.256 nan 8.150 nan 0.000 0.445 106 S N -0.592 115.182 115.700 0.123 0.000 2.392 106 S HA -0.241 4.229 4.470 0.000 0.000 0.232 106 S C 2.177 176.931 174.600 0.257 0.000 1.041 106 S CA 1.827 60.114 58.200 0.144 0.000 1.026 106 S CB -0.383 62.753 63.200 -0.107 0.000 0.845 106 S HN 0.564 nan 8.310 nan 0.000 0.465 107 R N -0.369 120.286 120.500 0.258 0.000 2.115 107 R HA -0.028 4.312 4.340 0.000 0.000 0.230 107 R C 2.345 178.667 176.300 0.036 0.000 1.111 107 R CA 1.675 57.892 56.100 0.195 0.000 0.976 107 R CB -0.693 29.700 30.300 0.155 0.000 0.870 107 R HN 0.374 nan 8.270 nan 0.000 0.445 108 T N 0.090 114.617 114.554 -0.046 0.000 2.915 108 T HA -0.074 4.276 4.350 0.000 0.000 0.269 108 T C 0.248 174.595 174.700 -0.590 0.000 1.071 108 T CA 1.063 62.953 62.100 -0.350 0.000 1.132 108 T CB -0.012 68.552 68.868 -0.507 0.000 0.878 108 T HN 0.057 nan 8.240 nan 0.000 0.479 109 F N 1.320 121.289 119.950 0.031 0.000 2.471 109 F HA 0.318 4.845 4.527 0.000 0.000 0.318 109 F C -1.617 174.207 175.800 0.041 0.000 1.308 109 F CA -2.574 55.441 58.000 0.025 0.000 1.162 109 F CB 1.132 40.139 39.000 0.012 0.000 1.383 109 F HN -0.071 nan 8.300 nan 0.000 0.552 110 P HA -0.289 nan 4.420 nan 0.000 0.219 110 P C 1.001 178.368 177.300 0.112 0.000 1.151 110 P CA 1.809 64.975 63.100 0.109 0.000 0.850 110 P CB 0.183 31.911 31.700 0.047 0.000 0.784 111 N N -0.437 118.332 118.700 0.116 0.000 2.415 111 N HA -0.021 4.719 4.740 0.000 0.000 0.176 111 N C 1.006 176.563 175.510 0.077 0.000 1.042 111 N CA 0.325 53.426 53.050 0.085 0.000 0.902 111 N CB -0.803 37.729 38.487 0.074 0.000 0.986 111 N HN 0.223 nan 8.380 nan 0.000 0.447 112 L N 0.488 121.775 121.223 0.106 0.000 2.454 112 L HA 0.408 4.748 4.340 0.000 0.000 0.256 112 L C 0.480 177.371 176.870 0.035 0.000 1.136 112 L CA -0.724 54.144 54.840 0.047 0.000 0.804 112 L CB 0.609 42.676 42.059 0.013 0.000 1.181 112 L HN -0.091 nan 8.230 nan 0.000 0.469 113 R N -0.143 120.342 120.500 -0.025 0.000 2.621 113 R HA 0.484 4.824 4.340 0.000 0.000 0.292 113 R C -1.313 174.947 176.300 -0.066 0.000 0.969 113 R CA -0.922 55.155 56.100 -0.038 0.000 0.887 113 R CB 2.293 32.558 30.300 -0.058 0.000 1.180 113 R HN 0.252 nan 8.270 nan 0.000 0.450 114 V N 4.362 124.236 119.914 -0.068 0.000 2.585 114 V HA -0.044 4.076 4.120 0.000 0.000 0.296 114 V C 1.102 177.184 176.094 -0.020 0.000 1.035 114 V CA 0.222 62.483 62.300 -0.065 0.000 1.084 114 V CB 0.993 32.757 31.823 -0.098 0.000 0.953 114 V HN 0.669 nan 8.190 nan 0.000 0.483 115 L N 3.754 124.974 121.223 -0.005 0.000 2.362 115 L HA 0.410 4.750 4.340 0.000 0.000 0.204 115 L C 0.607 177.532 176.870 0.092 0.000 1.060 115 L CA 1.402 56.281 54.840 0.066 0.000 0.827 115 L CB 0.407 42.492 42.059 0.044 0.000 1.027 115 L HN 0.818 nan 8.230 nan 0.000 0.474 116 N N -1.239 117.489 118.700 0.046 0.000 3.413 116 N HA 0.223 4.963 4.740 0.000 0.000 0.273 116 N C -1.479 174.036 175.510 0.008 0.000 1.458 116 N CA 0.390 53.468 53.050 0.047 0.000 0.860 116 N CB 1.497 40.038 38.487 0.090 0.000 1.556 116 N HN 0.136 nan 8.380 nan 0.000 0.475 117 S N -0.620 115.093 115.700 0.020 0.000 2.588 117 S HA 0.817 5.287 4.470 0.000 0.000 0.269 117 S C -1.866 172.762 174.600 0.047 0.000 1.157 117 S CA -0.751 57.408 58.200 -0.067 0.000 0.824 117 S CB 1.870 65.018 63.200 -0.088 0.000 1.126 117 S HN 0.639 nan 8.310 nan 0.000 0.464 118 Y N -1.521 118.796 120.300 0.028 0.000 2.581 118 Y HA 0.814 5.364 4.550 0.000 0.000 0.337 118 Y C -0.356 175.523 175.900 -0.036 0.000 1.108 118 Y CA -1.041 57.059 58.100 0.000 0.000 1.033 118 Y CB 1.032 39.434 38.460 -0.097 0.000 1.318 118 Y HN 0.804 nan 8.280 nan 0.000 0.459 119 S N 0.812 116.558 115.700 0.076 0.000 2.548 119 S HA 0.427 4.897 4.470 0.000 0.000 0.277 119 S C 0.127 174.728 174.600 0.003 0.000 1.315 119 S CA -0.017 58.050 58.200 -0.221 0.000 1.050 119 S CB 0.315 63.415 63.200 -0.168 0.000 0.918 119 S HN 1.254 nan 8.310 nan 0.000 0.497 120 V N 2.141 122.072 119.914 0.028 0.000 2.915 120 V HA 0.732 4.852 4.120 0.000 0.000 0.364 120 V C 0.781 177.252 176.094 0.629 0.000 1.354 120 V CA 0.117 62.563 62.300 0.244 0.000 1.213 120 V CB -0.959 30.979 31.823 0.191 0.000 1.268 120 V HN 1.309 nan 8.190 nan 0.000 0.557 121 G N 0.832 109.933 108.800 0.501 0.000 2.549 121 G HA2 0.228 4.188 3.960 0.000 0.000 0.404 121 G HA3 0.228 4.188 3.960 0.000 0.000 0.404 121 G C -0.865 174.347 174.900 0.521 0.000 1.292 121 G CA -0.037 45.369 45.100 0.510 0.000 0.935 121 G HN 1.592 nan 8.290 nan 0.000 0.512 122 Q N -1.073 119.033 119.800 0.510 0.000 2.666 122 Q HA 0.585 4.925 4.340 0.000 0.000 0.276 122 Q C -0.939 175.283 176.000 0.371 0.000 0.952 122 Q CA -0.200 55.857 55.803 0.424 0.000 0.850 122 Q CB 1.342 30.190 28.738 0.184 0.000 1.512 122 Q HN 0.949 nan 8.270 nan 0.000 0.395 123 D N 0.730 121.317 120.400 0.313 0.000 2.607 123 D HA 0.434 5.074 4.640 0.000 0.000 0.253 123 D C 1.095 177.461 176.300 0.109 0.000 1.171 123 D CA -0.096 54.043 54.000 0.232 0.000 1.084 123 D CB -0.216 40.755 40.800 0.285 0.000 1.203 123 D HN 0.619 nan 8.370 nan 0.000 0.629 124 G N -1.393 107.458 108.800 0.085 0.000 2.470 124 G HA2 -0.196 3.764 3.960 0.000 0.000 0.220 124 G HA3 -0.196 3.764 3.960 0.000 0.000 0.220 124 G C 1.080 175.991 174.900 0.019 0.000 1.121 124 G CA 0.892 46.022 45.100 0.050 0.000 0.766 124 G HN 0.602 nan 8.290 nan 0.000 0.553 125 R N -0.650 119.847 120.500 -0.005 0.000 2.566 125 R HA 0.324 4.665 4.340 0.000 0.000 0.388 125 R C 0.052 176.285 176.300 -0.111 0.000 0.989 125 R CA -0.323 55.753 56.100 -0.040 0.000 1.164 125 R CB -0.014 30.271 30.300 -0.026 0.000 1.459 125 R HN 0.475 nan 8.270 nan 0.000 0.553 126 Q N 0.419 120.107 119.800 -0.187 0.000 2.578 126 Q HA 0.462 4.802 4.340 0.000 0.000 0.284 126 Q C -1.773 173.965 176.000 -0.436 0.000 0.960 126 Q CA -1.246 54.340 55.803 -0.362 0.000 0.809 126 Q CB 1.718 30.114 28.738 -0.569 0.000 1.462 126 Q HN -0.018 nan 8.270 nan 0.000 0.392 127 K N 0.758 120.923 120.400 -0.391 0.000 2.318 127 K HA 0.552 4.872 4.320 0.000 0.000 0.249 127 K C -1.312 175.159 176.600 -0.216 0.000 0.942 127 K CA -0.679 55.507 56.287 -0.169 0.000 0.808 127 K CB 1.965 34.507 32.500 0.069 0.000 1.189 127 K HN 0.455 nan 8.250 nan 0.000 0.428 128 W N 1.564 122.907 121.300 0.073 0.000 2.702 128 W HA 0.293 4.953 4.660 0.000 0.000 0.331 128 W C -0.285 176.133 176.519 -0.168 0.000 1.049 128 W CA -0.458 56.883 57.345 -0.006 0.000 1.230 128 W CB 1.766 31.177 29.460 -0.080 0.000 1.408 128 W HN 0.634 nan 8.180 nan 0.000 0.492 129 H N 0.386 119.484 119.070 0.047 0.000 2.768 129 H HA 0.274 4.830 4.556 0.000 0.000 0.371 129 H C -1.015 174.148 175.328 -0.275 0.000 1.151 129 H CA -0.693 55.287 56.048 -0.112 0.000 1.165 129 H CB 2.338 32.032 29.762 -0.112 0.000 1.722 129 H HN 0.233 nan 8.280 nan 0.000 0.543 130 E N 1.595 121.503 120.200 -0.486 0.000 2.113 130 E HA 0.413 4.763 4.350 0.000 0.000 0.273 130 E C -0.929 175.298 176.600 -0.621 0.000 0.924 130 E CA -0.633 55.389 56.400 -0.629 0.000 0.764 130 E CB 1.228 30.394 29.700 -0.891 0.000 1.104 130 E HN 0.244 nan 8.360 nan 0.000 0.406 131 V N 5.286 125.009 119.914 -0.318 0.000 2.539 131 V HA 0.359 4.479 4.120 0.000 0.000 0.292 131 V C 0.133 176.121 176.094 -0.176 0.000 1.045 131 V CA -0.616 61.555 62.300 -0.215 0.000 0.945 131 V CB 1.390 33.136 31.823 -0.128 0.000 0.993 131 V HN 0.617 nan 8.190 nan 0.000 0.464 132 I N 5.471 125.977 120.570 -0.107 0.000 2.328 132 I HA 0.385 4.555 4.170 0.000 0.000 0.287 132 I C -0.727 175.348 176.117 -0.069 0.000 1.012 132 I CA -0.238 61.034 61.300 -0.047 0.000 1.195 132 I CB 1.128 39.163 38.000 0.057 0.000 1.350 132 I HN 0.374 nan 8.210 nan 0.000 0.464 133 L N 7.044 128.189 121.223 -0.130 0.000 2.332 133 L HA 0.591 4.931 4.340 0.000 0.000 0.269 133 L C -0.310 176.477 176.870 -0.137 0.000 1.016 133 L CA -0.597 54.153 54.840 -0.149 0.000 0.809 133 L CB 1.364 43.280 42.059 -0.238 0.000 1.280 133 L HN 0.324 nan 8.230 nan 0.000 0.447 134 I N 0.528 121.020 120.570 -0.130 0.000 2.533 134 I HA 0.208 4.378 4.170 0.000 0.000 0.290 134 I C -0.853 175.198 176.117 -0.109 0.000 1.056 134 I CA -0.524 60.695 61.300 -0.135 0.000 1.057 134 I CB 1.781 39.674 38.000 -0.178 0.000 1.240 134 I HN 0.543 nan 8.210 nan 0.000 0.423 135 D N 8.871 129.221 120.400 -0.083 0.000 2.374 135 D HA 0.175 4.815 4.640 0.000 0.000 0.240 135 D C -1.486 174.792 176.300 -0.036 0.000 1.229 135 D CA -1.777 52.205 54.000 -0.031 0.000 0.895 135 D CB 1.404 42.218 40.800 0.024 0.000 1.046 135 D HN 0.254 nan 8.370 nan 0.000 0.498 136 P HA -0.047 nan 4.420 nan 0.000 0.239 136 P C 0.285 177.566 177.300 -0.031 0.000 1.184 136 P CA 0.429 63.488 63.100 -0.067 0.000 0.760 136 P CB 0.538 32.197 31.700 -0.068 0.000 0.884 137 N N -1.637 117.061 118.700 -0.003 0.000 2.220 137 N HA -0.010 4.730 4.740 0.000 0.000 0.195 137 N C 0.427 175.938 175.510 0.001 0.000 1.123 137 N CA -0.005 53.042 53.050 -0.005 0.000 0.874 137 N CB -0.140 38.340 38.487 -0.011 0.000 0.995 137 N HN 0.267 nan 8.380 nan 0.000 0.498 138 H N 3.679 122.722 119.070 -0.045 0.000 2.690 138 H HA 0.127 4.683 4.556 0.000 0.000 0.314 138 H C -1.456 173.845 175.328 -0.045 0.000 1.069 138 H CA -1.390 54.633 56.048 -0.042 0.000 1.436 138 H CB 1.685 31.419 29.762 -0.047 0.000 1.462 138 H HN -0.013 nan 8.280 nan 0.000 0.511 139 P HA -0.127 nan 4.420 nan 0.000 0.222 139 P C 1.009 178.415 177.300 0.176 0.000 1.147 139 P CA 1.195 64.362 63.100 0.111 0.000 0.790 139 P CB 0.117 31.833 31.700 0.027 0.000 0.780 140 A N -0.474 122.583 122.820 0.395 0.000 2.070 140 A HA -0.095 4.225 4.320 0.000 0.000 0.220 140 A C 2.209 179.770 177.584 -0.037 0.000 1.159 140 A CA 1.158 53.226 52.037 0.052 0.000 0.656 140 A CB -1.150 17.663 19.000 -0.311 0.000 0.800 140 A HN 0.218 nan 8.150 nan 0.000 0.453 141 I N -2.219 118.348 120.570 -0.006 0.000 3.883 141 I HA -0.074 4.096 4.170 0.000 0.000 0.305 141 I C 2.249 178.339 176.117 -0.045 0.000 1.247 141 I CA 0.213 61.476 61.300 -0.061 0.000 1.350 141 I CB -0.123 37.823 38.000 -0.090 0.000 1.194 141 I HN 0.280 nan 8.210 nan 0.000 0.441 142 Q N 1.034 120.830 119.800 -0.007 0.000 2.297 142 Q HA -0.129 4.212 4.340 0.000 0.000 0.208 142 Q C 1.083 177.077 176.000 -0.009 0.000 0.981 142 Q CA 1.056 56.850 55.803 -0.014 0.000 0.876 142 Q CB -0.004 28.734 28.738 -0.000 0.000 0.921 142 Q HN 0.501 nan 8.270 nan 0.000 0.446 143 N N 0.304 119.002 118.700 -0.003 0.000 2.205 143 N HA -0.016 4.724 4.740 0.000 0.000 0.201 143 N C -0.342 175.165 175.510 -0.005 0.000 1.128 143 N CA 0.160 53.210 53.050 0.000 0.000 0.867 143 N CB 0.483 38.975 38.487 0.007 0.000 0.996 143 N HN 0.172 nan 8.380 nan 0.000 0.503 144 D N 1.527 121.915 120.400 -0.020 0.000 2.348 144 D HA 0.014 4.654 4.640 0.000 0.000 0.253 144 D C 0.323 176.625 176.300 0.004 0.000 1.161 144 D CA -0.009 53.979 54.000 -0.021 0.000 0.876 144 D CB 1.209 41.980 40.800 -0.049 0.000 1.160 144 D HN -0.018 nan 8.370 nan 0.000 0.459 145 D N 2.265 122.678 120.400 0.021 0.000 2.269 145 D HA -0.105 4.535 4.640 0.000 0.000 0.208 145 D C 0.469 176.822 176.300 0.089 0.000 0.963 145 D CA 0.816 54.845 54.000 0.048 0.000 0.864 145 D CB 0.398 41.220 40.800 0.037 0.000 0.936 145 D HN 0.527 nan 8.370 nan 0.000 0.505 146 D N -0.375 120.074 120.400 0.082 0.000 2.349 146 D HA 0.116 4.757 4.640 0.000 0.000 0.214 146 D C 1.663 178.095 176.300 0.221 0.000 1.063 146 D CA 0.109 54.196 54.000 0.144 0.000 0.847 146 D CB 1.026 41.880 40.800 0.091 0.000 0.933 146 D HN 0.265 nan 8.370 nan 0.000 0.513 147 L N -0.065 121.198 121.223 0.067 0.000 3.284 147 L HA 0.014 4.354 4.340 0.000 0.000 0.294 147 L C 1.967 178.593 176.870 -0.408 0.000 1.183 147 L CA 0.150 54.869 54.840 -0.201 0.000 1.056 147 L CB 0.259 42.202 42.059 -0.194 0.000 1.513 147 L HN -0.146 nan 8.230 nan 0.000 0.601 148 S N 0.903 116.519 115.700 -0.140 0.000 2.440 148 S HA -0.202 4.268 4.470 0.000 0.000 0.240 148 S C 1.777 176.313 174.600 -0.108 0.000 1.014 148 S CA 1.062 59.194 58.200 -0.114 0.000 0.980 148 S CB -0.704 62.489 63.200 -0.012 0.000 0.775 148 S HN 0.685 nan 8.310 nan 0.000 0.499 149 W N 1.204 122.503 121.300 -0.002 0.000 2.350 149 W HA 0.041 4.701 4.660 0.000 0.000 0.289 149 W C 1.681 178.201 176.519 0.001 0.000 1.215 149 W CA 0.270 57.615 57.345 -0.000 0.000 1.236 149 W CB -0.890 28.569 29.460 -0.002 0.000 1.130 149 W HN 0.342 nan 8.180 nan 0.000 0.541 150 I N 1.069 121.081 120.570 -0.930 0.000 3.334 150 I HA -0.167 4.003 4.170 0.000 0.000 0.282 150 I C 1.491 177.414 176.117 -0.322 0.000 1.313 150 I CA 0.660 61.431 61.300 -0.882 0.000 1.396 150 I CB -0.122 37.064 38.000 -1.357 0.000 1.054 150 I HN -0.043 nan 8.210 nan 0.000 0.495 151 C N 1.134 120.313 119.300 -0.202 0.000 2.563 151 C HA 0.306 4.766 4.460 0.000 0.000 0.268 151 C C 1.618 176.593 174.990 -0.025 0.000 1.365 151 C CA -0.206 58.754 59.018 -0.097 0.000 1.754 151 C CB -1.397 26.298 27.740 -0.076 0.000 1.932 151 C HN 0.532 nan 8.230 nan 0.000 0.536 152 A N 1.436 124.268 122.820 0.019 0.000 2.498 152 A HA 0.118 4.438 4.320 0.000 0.000 0.239 152 A C 1.036 178.645 177.584 0.043 0.000 1.068 152 A CA 0.262 52.329 52.037 0.049 0.000 0.766 152 A CB 0.219 19.274 19.000 0.091 0.000 1.003 152 A HN 0.479 nan 8.150 nan 0.000 0.497 153 D N 1.469 121.891 120.400 0.036 0.000 2.190 153 D HA -0.184 4.456 4.640 0.000 0.000 0.200 153 D C 1.111 177.439 176.300 0.046 0.000 0.992 153 D CA 2.047 56.067 54.000 0.034 0.000 0.854 153 D CB -0.282 40.535 40.800 0.028 0.000 0.936 153 D HN 0.867 nan 8.370 nan 0.000 0.462 154 D N -0.335 120.098 120.400 0.055 0.000 2.371 154 D HA -0.093 4.547 4.640 0.000 0.000 0.234 154 D C 1.279 177.628 176.300 0.082 0.000 1.049 154 D CA 0.417 54.454 54.000 0.062 0.000 0.907 154 D CB -0.049 40.786 40.800 0.059 0.000 0.891 154 D HN 0.001 nan 8.370 nan 0.000 0.531 155 Q N -0.051 119.801 119.800 0.087 0.000 2.247 155 Q HA 0.324 4.664 4.340 0.000 0.000 0.211 155 Q C 0.188 176.233 176.000 0.076 0.000 0.861 155 Q CA -0.078 55.788 55.803 0.105 0.000 0.949 155 Q CB 0.822 29.630 28.738 0.117 0.000 1.115 155 Q HN 0.421 nan 8.270 nan 0.000 0.507 156 A N 1.758 124.619 122.820 0.069 0.000 2.488 156 A HA 0.125 4.445 4.320 0.000 0.000 0.249 156 A C 0.142 177.796 177.584 0.118 0.000 1.083 156 A CA 0.026 52.109 52.037 0.076 0.000 0.768 156 A CB 0.070 19.109 19.000 0.064 0.000 1.017 156 A HN 0.376 nan 8.150 nan 0.000 0.496 157 D N 0.590 121.088 120.400 0.164 0.000 2.882 157 D HA -0.238 4.402 4.640 0.000 0.000 0.229 157 D C 1.359 177.768 176.300 0.181 0.000 1.167 157 D CA 1.360 55.548 54.000 0.313 0.000 0.759 157 D CB -0.857 40.201 40.800 0.430 0.000 1.088 157 D HN 0.948 nan 8.370 nan 0.000 0.425 158 R N -0.359 120.187 120.500 0.077 0.000 2.170 158 R HA -0.136 4.204 4.340 0.000 0.000 0.242 158 R C 1.951 178.231 176.300 -0.033 0.000 1.145 158 R CA 1.489 57.617 56.100 0.046 0.000 0.984 158 R CB -0.599 29.744 30.300 0.071 0.000 0.869 158 R HN 0.306 nan 8.270 nan 0.000 0.455 159 V N 1.038 120.841 119.914 -0.185 0.000 2.379 159 V HA -0.145 3.975 4.120 0.000 0.000 0.245 159 V C 1.579 177.478 176.094 -0.324 0.000 1.044 159 V CA 1.415 63.519 62.300 -0.326 0.000 1.036 159 V CB -0.402 31.090 31.823 -0.552 0.000 0.664 159 V HN 0.343 nan 8.190 nan 0.000 0.453 160 F N 0.317 120.275 119.950 0.014 0.000 2.771 160 F HA 0.097 4.624 4.527 0.000 0.000 0.299 160 F C 2.191 177.996 175.800 0.009 0.000 1.177 160 F CA 0.666 58.671 58.000 0.008 0.000 1.450 160 F CB -0.154 38.850 39.000 0.007 0.000 1.114 160 F HN 0.079 nan 8.300 nan 0.000 0.587 161 R N -0.206 120.364 120.500 0.118 0.000 2.543 161 R HA 0.256 4.596 4.340 0.000 0.000 0.323 161 R C 1.122 177.446 176.300 0.040 0.000 1.002 161 R CA 0.359 56.509 56.100 0.085 0.000 1.106 161 R CB 0.621 30.972 30.300 0.086 0.000 1.280 161 R HN 0.196 nan 8.270 nan 0.000 0.549 162 G N 1.730 110.538 108.800 0.013 0.000 2.273 162 G HA2 -0.250 3.710 3.960 0.000 0.000 0.280 162 G HA3 -0.250 3.710 3.960 0.000 0.000 0.280 162 G C 0.471 175.371 174.900 -0.000 0.000 1.047 162 G CA 0.005 45.102 45.100 -0.004 0.000 0.869 162 G HN 0.309 nan 8.290 nan 0.000 0.502 163 L N -0.143 121.083 121.223 0.004 0.000 2.592 163 L HA 0.117 4.457 4.340 0.000 0.000 0.227 163 L C 1.714 178.594 176.870 0.017 0.000 1.127 163 L CA 0.364 55.215 54.840 0.017 0.000 0.884 163 L CB -0.251 41.833 42.059 0.042 0.000 1.065 163 L HN 0.277 nan 8.230 nan 0.000 0.457 164 T N -0.235 114.320 114.554 0.000 0.000 2.748 164 T HA 0.117 4.467 4.350 0.000 0.000 0.304 164 T C 1.415 176.116 174.700 0.002 0.000 1.041 164 T CA 0.446 62.548 62.100 0.004 0.000 1.033 164 T CB 1.636 70.487 68.868 -0.029 0.000 0.995 164 T HN 0.347 nan 8.240 nan 0.000 0.536 165 G N 0.337 109.143 108.800 0.011 0.000 2.404 165 G HA2 -0.052 3.908 3.960 0.000 0.000 0.215 165 G HA3 -0.052 3.908 3.960 0.000 0.000 0.215 165 G C 1.763 176.665 174.900 0.003 0.000 1.174 165 G CA 0.709 45.812 45.100 0.006 0.000 0.780 165 G HN 0.781 nan 8.290 nan 0.000 0.537 166 A N 0.838 123.659 122.820 0.002 0.000 1.972 166 A HA 0.167 4.487 4.320 0.000 0.000 0.219 166 A C 2.631 180.207 177.584 -0.013 0.000 1.169 166 A CA 2.034 54.068 52.037 -0.004 0.000 0.635 166 A CB -0.919 18.071 19.000 -0.016 0.000 0.810 166 A HN 0.495 nan 8.150 nan 0.000 0.446 167 G N -0.397 108.391 108.800 -0.019 0.000 2.433 167 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 167 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 167 G C 1.750 176.644 174.900 -0.010 0.000 1.186 167 G CA 0.875 45.964 45.100 -0.019 0.000 0.779 167 G HN 0.550 nan 8.290 nan 0.000 0.543 168 R N -0.099 120.397 120.500 -0.007 0.000 2.120 168 R HA 0.043 4.383 4.340 0.000 0.000 0.234 168 R C 2.800 179.098 176.300 -0.004 0.000 1.123 168 R CA 0.990 57.086 56.100 -0.006 0.000 0.975 168 R CB -0.177 30.117 30.300 -0.011 0.000 0.866 168 R HN 0.275 nan 8.270 nan 0.000 0.446 169 R N -0.121 120.378 120.500 -0.002 0.000 2.090 169 R HA -0.064 4.276 4.340 0.000 0.000 0.228 169 R C 1.890 178.191 176.300 0.003 0.000 1.110 169 R CA 1.389 57.491 56.100 0.002 0.000 0.973 169 R CB -0.266 30.039 30.300 0.008 0.000 0.869 169 R HN 0.150 nan 8.270 nan 0.000 0.440 170 N N 0.932 119.632 118.700 -0.000 0.000 2.459 170 N HA -0.088 4.652 4.740 0.000 0.000 0.181 170 N C 1.039 176.549 175.510 -0.000 0.000 1.046 170 N CA 0.823 53.872 53.050 -0.001 0.000 0.904 170 N CB 0.225 38.708 38.487 -0.007 0.000 0.964 170 N HN 0.045 nan 8.380 nan 0.000 0.444 171 R N -0.741 119.759 120.500 -0.000 0.000 2.334 171 R HA 0.184 4.524 4.340 0.000 0.000 0.220 171 R C 0.539 176.840 176.300 0.001 0.000 0.917 171 R CA 0.525 56.625 56.100 0.001 0.000 1.073 171 R CB 0.060 30.360 30.300 0.001 0.000 1.056 171 R HN 0.261 nan 8.270 nan 0.000 0.506 172 G N 1.388 110.189 108.800 0.001 0.000 2.198 172 G HA2 -0.250 3.710 3.960 0.000 0.000 0.257 172 G HA3 -0.250 3.710 3.960 0.000 0.000 0.257 172 G C 0.428 175.328 174.900 -0.000 0.000 1.042 172 G CA -0.055 45.046 45.100 0.002 0.000 0.791 172 G HN 0.325 nan 8.290 nan 0.000 0.502 173 L N 0.066 121.288 121.223 -0.002 0.000 2.607 173 L HA 0.136 4.476 4.340 0.000 0.000 0.228 173 L C 2.600 179.467 176.870 -0.005 0.000 1.123 173 L CA 0.674 55.511 54.840 -0.004 0.000 0.890 173 L CB -0.008 42.048 42.059 -0.006 0.000 1.103 173 L HN 0.264 nan 8.230 nan 0.000 0.468 174 S N 0.515 116.214 115.700 -0.003 0.000 2.359 174 S HA -0.122 4.348 4.470 0.000 0.000 0.223 174 S C 1.313 175.911 174.600 -0.003 0.000 1.039 174 S CA 1.258 59.457 58.200 -0.002 0.000 1.042 174 S CB -0.492 62.709 63.200 0.002 0.000 0.915 174 S HN 0.543 nan 8.310 nan 0.000 0.439 175 G N 0.410 109.209 108.800 -0.002 0.000 2.442 175 G HA2 0.314 4.274 3.960 0.000 0.000 0.249 175 G HA3 0.314 4.274 3.960 0.000 0.000 0.249 175 G C 0.258 175.156 174.900 -0.004 0.000 1.263 175 G CA -0.465 44.634 45.100 -0.002 0.000 0.846 175 G HN 0.327 nan 8.290 nan 0.000 0.555 176 K N 1.446 121.843 120.400 -0.004 0.000 2.354 176 K HA 0.162 4.482 4.320 0.000 0.000 0.194 176 K C 1.496 178.094 176.600 -0.004 0.000 1.038 176 K CA 0.381 56.664 56.287 -0.006 0.000 1.052 176 K CB 1.008 33.504 32.500 -0.007 0.000 0.861 176 K HN 0.531 nan 8.250 nan 0.000 0.535 177 G N 1.119 109.917 108.800 -0.003 0.000 3.341 177 G HA2 0.101 4.061 3.960 0.000 0.000 0.177 177 G HA3 0.101 4.061 3.960 0.000 0.000 0.177 177 G C -0.969 173.930 174.900 -0.001 0.000 1.236 177 G CA -0.495 44.604 45.100 -0.002 0.000 0.888 177 G HN -0.056 nan 8.290 nan 0.000 0.644 178 K N 0.685 121.085 120.400 -0.001 0.000 2.504 178 K HA 0.240 4.560 4.320 0.000 0.000 0.278 178 K C 1.091 177.691 176.600 0.000 0.000 1.025 178 K CA 1.406 57.693 56.287 -0.000 0.000 1.093 178 K CB -0.177 32.323 32.500 0.000 0.000 0.873 178 K HN 1.226 nan 8.250 nan 0.000 0.483 179 G N 2.047 110.848 108.800 0.001 0.000 2.254 179 G HA2 -0.281 3.679 3.960 0.000 0.000 0.225 179 G HA3 -0.281 3.679 3.960 0.000 0.000 0.225 179 G C 0.316 175.216 174.900 0.001 0.000 1.003 179 G CA 0.344 45.445 45.100 0.001 0.000 0.622 179 G HN 0.775 nan 8.290 nan 0.000 0.507 180 S N 0.290 115.990 115.700 0.000 0.000 2.552 180 S HA 0.486 4.956 4.470 0.000 0.000 0.246 180 S C 1.131 175.731 174.600 -0.001 0.000 1.019 180 S CA 0.748 58.948 58.200 -0.000 0.000 1.045 180 S CB 0.761 63.960 63.200 -0.001 0.000 0.784 180 S HN 0.361 nan 8.310 nan 0.000 0.453 181 E N 2.544 122.744 120.200 -0.000 0.000 2.106 181 E HA -0.021 4.329 4.350 0.000 0.000 0.192 181 E C 1.352 177.952 176.600 0.000 0.000 0.984 181 E CA 1.039 57.439 56.400 -0.000 0.000 0.806 181 E CB -0.056 29.643 29.700 -0.000 0.000 0.750 181 E HN 0.614 nan 8.360 nan 0.000 0.458 182 K N 0.033 120.433 120.400 0.000 0.000 2.397 182 K HA 0.151 4.471 4.320 0.000 0.000 0.202 182 K C 1.130 177.730 176.600 0.001 0.000 1.022 182 K CA 0.707 56.995 56.287 0.001 0.000 1.141 182 K CB 0.844 33.345 32.500 0.001 0.000 0.857 182 K HN 0.187 nan 8.250 nan 0.000 0.514 183 T N -1.931 112.624 114.554 0.001 0.000 3.111 183 T HA 0.052 4.402 4.350 0.000 0.000 0.236 183 T C 1.030 175.730 174.700 0.000 0.000 0.984 183 T CA -0.271 61.829 62.100 0.001 0.000 1.195 183 T CB 0.039 68.907 68.868 0.000 0.000 0.929 183 T HN 0.040 nan 8.240 nan 0.000 0.431 184 R N 2.860 123.360 120.500 -0.001 0.000 2.490 184 R HA 0.307 4.647 4.340 0.000 0.000 0.278 184 R C -1.686 174.614 176.300 -0.001 0.000 1.069 184 R CA -1.621 54.478 56.100 -0.002 0.000 1.080 184 R CB 0.869 31.167 30.300 -0.004 0.000 1.030 184 R HN 0.173 nan 8.270 nan 0.000 0.491 185 P HA 0.021 nan 4.420 nan 0.000 0.245 185 P C -0.766 176.534 177.300 0.001 0.000 1.206 185 P CA 0.441 63.541 63.100 -0.001 0.000 0.781 185 P CB 0.474 32.174 31.700 -0.001 0.000 0.994 186 S N -1.746 113.956 115.700 0.002 0.000 2.578 186 S HA 0.231 4.701 4.470 0.000 0.000 0.285 186 S C 0.456 175.059 174.600 0.004 0.000 1.126 186 S CA -0.811 57.392 58.200 0.004 0.000 0.878 186 S CB 0.292 63.496 63.200 0.006 0.000 1.091 186 S HN -0.147 nan 8.310 nan 0.000 0.450 187 L N 1.991 123.217 121.223 0.005 0.000 2.012 187 L HA -0.034 4.306 4.340 0.000 0.000 0.210 187 L C 2.948 179.822 176.870 0.005 0.000 1.073 187 L CA 1.871 56.714 54.840 0.005 0.000 0.748 187 L CB -0.402 41.661 42.059 0.006 0.000 0.891 187 L HN 0.883 nan 8.230 nan 0.000 0.431 188 R N 0.056 120.560 120.500 0.007 0.000 2.120 188 R HA -0.161 4.179 4.340 0.000 0.000 0.234 188 R C 2.449 178.753 176.300 0.005 0.000 1.123 188 R CA 1.552 57.656 56.100 0.007 0.000 0.975 188 R CB -0.121 30.185 30.300 0.009 0.000 0.866 188 R HN 0.433 nan 8.270 nan 0.000 0.446 189 S N -0.374 115.329 115.700 0.005 0.000 2.522 189 S HA 0.023 4.493 4.470 0.000 0.000 0.227 189 S C 0.997 175.599 174.600 0.003 0.000 0.986 189 S CA 0.466 58.668 58.200 0.004 0.000 0.929 189 S CB 0.039 63.241 63.200 0.004 0.000 0.769 189 S HN 0.335 nan 8.310 nan 0.000 0.529 190 N N 1.159 119.861 118.700 0.003 0.000 2.235 190 N HA 0.217 4.957 4.740 0.000 0.000 0.209 190 N C 1.022 176.533 175.510 0.002 0.000 1.122 190 N CA 0.645 53.697 53.050 0.002 0.000 0.845 190 N CB 0.575 39.063 38.487 0.002 0.000 1.004 190 N HN 0.644 nan 8.380 nan 0.000 0.499 191 G N 0.812 109.614 108.800 0.002 0.000 2.160 191 G HA2 -0.270 3.690 3.960 0.000 0.000 0.251 191 G HA3 -0.270 3.690 3.960 0.000 0.000 0.251 191 G C 0.697 175.598 174.900 0.002 0.000 1.008 191 G CA 0.476 45.577 45.100 0.002 0.000 0.724 191 G HN 0.649 nan 8.290 nan 0.000 0.514 192 G N -0.650 108.152 108.800 0.003 0.000 2.359 192 G HA2 -0.207 3.753 3.960 0.000 0.000 0.298 192 G HA3 -0.207 3.753 3.960 0.000 0.000 0.298 192 G C 0.480 175.382 174.900 0.002 0.000 1.030 192 G CA 1.064 46.166 45.100 0.003 0.000 1.149 192 G HN 1.133 nan 8.290 nan 0.000 0.512 193 K N -0.187 120.214 120.400 0.002 0.000 2.478 193 K HA 0.360 4.680 4.320 0.000 0.000 0.205 193 K C 1.372 177.973 176.600 0.002 0.000 1.033 193 K CA 0.133 56.421 56.287 0.001 0.000 1.091 193 K CB 1.217 33.718 32.500 0.001 0.000 0.844 193 K HN 0.451 nan 8.250 nan 0.000 0.507 194 G N 0.000 108.801 108.800 0.002 0.000 5.446 194 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 194 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 194 G CA 0.000 45.101 45.100 0.002 0.000 0.502 194 G HN 0.000 nan 8.290 nan 0.000 0.925