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 3og9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTDYVFKAGR KDLAPLLLLH STGGDEHQLV EIAEMIAPSH PILSIRGRIN DATA SEQUENCE EQGVNRYFKL RGLGGFTKEN FDLESLDEET DWLTDEVSLL AEKHDLDVHK DATA SEQUENCE MIAIGYSNGA NVALNMFLRG KINFDKIIAF HGMQLEDFEQ TVQLDDKHVF DATA SEQUENCE LSYAPNDMIV PQKNFGDLKG DLEDSGCQLE IYESSLGHQL TQEEVLAAKK DATA SEQUENCE WLTETK 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 0.000 176.403 176.300 0.171 0.000 1.140 1 M CA 0.000 55.375 55.300 0.125 0.000 0.988 1 M CB 0.000 32.659 32.600 0.098 0.000 1.302 2 T N 3.185 117.892 114.554 0.256 0.000 2.871 2 T HA 0.150 4.500 4.350 -0.000 0.000 0.296 2 T C -0.402 174.513 174.700 0.358 0.000 0.998 2 T CA 0.232 62.545 62.100 0.355 0.000 1.162 2 T CB -0.047 69.073 68.868 0.420 0.000 0.947 2 T HN 0.470 nan 8.240 nan 0.000 0.536 3 D N 3.537 124.113 120.400 0.294 0.000 2.339 3 D HA 0.324 4.964 4.640 -0.000 0.000 0.241 3 D C -0.192 176.300 176.300 0.319 0.000 1.183 3 D CA 0.072 54.209 54.000 0.229 0.000 0.859 3 D CB 0.580 41.466 40.800 0.143 0.000 1.067 3 D HN 0.700 nan 8.370 nan 0.000 0.484 4 Y N -0.868 119.497 120.300 0.110 0.000 2.609 4 Y HA 0.581 5.133 4.550 0.003 0.000 0.336 4 Y C -1.805 174.119 175.900 0.041 0.000 1.129 4 Y CA -1.171 56.987 58.100 0.096 0.000 1.040 4 Y CB 0.844 39.390 38.460 0.144 0.000 1.310 4 Y HN 0.019 nan 8.280 nan 0.000 0.460 5 V N 3.697 123.619 119.914 0.013 0.000 2.513 5 V HA 0.471 4.591 4.120 -0.000 0.000 0.299 5 V C -1.196 174.999 176.094 0.169 0.000 1.035 5 V CA -0.630 61.618 62.300 -0.086 0.000 0.889 5 V CB 1.505 33.228 31.823 -0.166 0.000 0.988 5 V HN 0.714 nan 8.190 nan 0.000 0.440 6 F N 4.704 124.614 119.950 -0.066 0.000 2.507 6 F HA 0.674 5.200 4.527 -0.002 0.000 0.325 6 F C -0.252 175.491 175.800 -0.095 0.000 1.116 6 F CA -0.747 57.207 58.000 -0.077 0.000 0.930 6 F CB 1.538 40.351 39.000 -0.311 0.000 1.146 6 F HN 0.343 nan 8.300 nan 0.000 0.447 7 K N 5.034 124.841 120.400 -0.988 0.000 2.502 7 K HA 0.575 4.894 4.320 -0.000 0.000 0.254 7 K C 0.337 176.333 176.600 -1.008 0.000 0.947 7 K CA -0.416 55.416 56.287 -0.759 0.000 0.834 7 K CB 1.888 34.186 32.500 -0.336 0.000 1.112 7 K HN 0.744 nan 8.250 nan 0.000 0.427 8 A N 3.283 125.615 122.820 -0.813 0.000 1.940 8 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 8 A C 1.221 178.691 177.584 -0.189 0.000 1.176 8 A CA 1.834 53.595 52.037 -0.459 0.000 0.631 8 A CB -1.004 17.970 19.000 -0.042 0.000 0.814 8 A HN 1.067 nan 8.150 nan 0.000 0.446 9 G N -0.721 107.981 108.800 -0.163 0.000 2.581 9 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.291 9 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.291 9 G C -0.012 174.860 174.900 -0.047 0.000 1.277 9 G CA 0.311 45.361 45.100 -0.083 0.000 0.959 9 G HN 0.816 nan 8.290 nan 0.000 0.554 10 R N 1.037 121.505 120.500 -0.053 0.000 2.221 10 R HA 0.339 4.679 4.340 -0.000 0.000 0.327 10 R C 1.728 178.006 176.300 -0.037 0.000 1.033 10 R CA 0.088 56.159 56.100 -0.049 0.000 0.887 10 R CB 1.213 31.466 30.300 -0.077 0.000 1.057 10 R HN 0.786 nan 8.270 nan 0.000 0.455 11 K N 2.023 122.425 120.400 0.002 0.000 2.211 11 K HA -0.183 4.137 4.320 -0.000 0.000 0.204 11 K C 0.156 176.760 176.600 0.006 0.000 1.047 11 K CA 1.537 57.843 56.287 0.031 0.000 0.935 11 K CB 0.186 32.717 32.500 0.051 0.000 0.728 11 K HN 0.485 nan 8.250 nan 0.000 0.452 12 D N 0.383 120.768 120.400 -0.025 0.000 2.349 12 D HA 0.024 4.664 4.640 -0.000 0.000 0.215 12 D C 0.063 176.324 176.300 -0.066 0.000 1.016 12 D CA 0.225 54.207 54.000 -0.031 0.000 0.870 12 D CB 0.185 40.968 40.800 -0.029 0.000 0.917 12 D HN 0.103 nan 8.370 nan 0.000 0.524 13 L N 1.032 122.179 121.223 -0.126 0.000 2.399 13 L HA 0.313 4.653 4.340 -0.000 0.000 0.266 13 L C 0.473 177.279 176.870 -0.106 0.000 1.114 13 L CA -0.918 53.775 54.840 -0.245 0.000 0.804 13 L CB 0.880 42.581 42.059 -0.597 0.000 1.146 13 L HN -0.146 nan 8.230 nan 0.000 0.451 14 A N 4.681 127.503 122.820 0.004 0.000 2.540 14 A HA 0.420 4.740 4.320 -0.000 0.000 0.239 14 A C -2.241 175.473 177.584 0.217 0.000 1.061 14 A CA -0.611 51.503 52.037 0.129 0.000 0.758 14 A CB -0.912 18.185 19.000 0.162 0.000 0.991 14 A HN 0.500 nan 8.150 nan 0.000 0.502 15 P HA 0.429 nan 4.420 nan 0.000 0.282 15 P C -0.893 176.477 177.300 0.116 0.000 1.249 15 P CA -0.198 62.987 63.100 0.142 0.000 0.806 15 P CB 0.685 32.465 31.700 0.134 0.000 0.984 16 L N 2.484 123.766 121.223 0.100 0.000 2.295 16 L HA 0.478 4.818 4.340 -0.000 0.000 0.285 16 L C 0.129 177.035 176.870 0.061 0.000 1.035 16 L CA -1.023 53.842 54.840 0.041 0.000 0.806 16 L CB 1.099 43.164 42.059 0.009 0.000 1.214 16 L HN 0.227 nan 8.230 nan 0.000 0.426 17 L N 5.079 126.318 121.223 0.028 0.000 2.265 17 L HA 0.499 4.839 4.340 -0.000 0.000 0.289 17 L C -0.691 176.182 176.870 0.004 0.000 1.033 17 L CA 0.013 54.885 54.840 0.052 0.000 0.814 17 L CB 0.930 43.049 42.059 0.100 0.000 1.203 17 L HN 0.422 nan 8.230 nan 0.000 0.423 18 L N 6.021 127.280 121.223 0.060 0.000 2.309 18 L HA 0.506 4.846 4.340 -0.000 0.000 0.282 18 L C -1.031 175.905 176.870 0.110 0.000 1.036 18 L CA -0.795 54.089 54.840 0.074 0.000 0.806 18 L CB 1.482 43.605 42.059 0.105 0.000 1.220 18 L HN 0.445 nan 8.230 nan 0.000 0.429 19 L N 2.955 124.227 121.223 0.082 0.000 2.406 19 L HA 0.332 4.672 4.340 -0.000 0.000 0.270 19 L C -0.073 176.895 176.870 0.163 0.000 0.982 19 L CA -0.440 54.432 54.840 0.053 0.000 0.843 19 L CB 1.155 43.062 42.059 -0.253 0.000 1.225 19 L HN 0.556 nan 8.230 nan 0.000 0.412 20 H N 0.259 119.572 119.070 0.406 0.000 2.660 20 H HA 0.637 5.194 4.556 0.002 0.000 0.374 20 H C 0.528 176.021 175.328 0.274 0.000 1.291 20 H CA -0.504 55.730 56.048 0.310 0.000 1.437 20 H CB 0.386 30.279 29.762 0.219 0.000 1.509 20 H HN 0.560 nan 8.280 nan 0.000 0.614 21 S N 0.118 116.011 115.700 0.322 0.000 2.661 21 S HA 0.197 4.667 4.470 -0.000 0.000 0.265 21 S C -0.107 174.620 174.600 0.211 0.000 1.225 21 S CA -0.667 57.572 58.200 0.064 0.000 0.986 21 S CB 0.337 63.326 63.200 -0.353 0.000 1.008 21 S HN 0.796 nan 8.310 nan 0.000 0.565 22 T N 1.261 115.858 114.554 0.072 0.000 2.871 22 T HA 0.455 4.804 4.350 -0.000 0.000 0.296 22 T C 1.465 176.192 174.700 0.045 0.000 0.998 22 T CA 0.975 63.111 62.100 0.058 0.000 1.162 22 T CB -0.204 68.669 68.868 0.008 0.000 0.947 22 T HN 1.558 nan 8.240 nan 0.000 0.536 23 G N 2.518 111.329 108.800 0.018 0.000 2.205 23 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.261 23 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.261 23 G C 0.549 175.412 174.900 -0.062 0.000 0.980 23 G CA 0.004 45.090 45.100 -0.024 0.000 0.632 23 G HN 1.122 nan 8.290 nan 0.000 0.533 24 G N -0.085 108.676 108.800 -0.065 0.000 2.563 24 G HA2 0.625 4.585 3.960 -0.000 0.000 0.283 24 G HA3 0.625 4.585 3.960 -0.000 0.000 0.283 24 G C -0.070 174.482 174.900 -0.580 0.000 1.309 24 G CA 0.756 45.766 45.100 -0.150 0.000 1.022 24 G HN 1.020 nan 8.290 nan 0.000 0.501 25 D N -3.804 116.347 120.400 -0.415 0.000 2.812 25 D HA 0.169 4.809 4.640 -0.000 0.000 0.318 25 D C 1.115 177.382 176.300 -0.056 0.000 1.234 25 D CA -0.341 53.417 54.000 -0.403 0.000 0.989 25 D CB 0.240 40.961 40.800 -0.131 0.000 1.442 25 D HN 0.396 nan 8.370 nan 0.000 0.537 26 E N -0.115 120.099 120.200 0.023 0.000 2.333 26 E HA -0.232 4.117 4.350 -0.000 0.000 0.198 26 E C 0.635 177.171 176.600 -0.108 0.000 1.007 26 E CA 1.431 57.850 56.400 0.030 0.000 0.845 26 E CB -0.635 29.051 29.700 -0.025 0.000 0.766 26 E HN 0.649 nan 8.360 nan 0.000 0.507 27 H N 0.233 119.342 119.070 0.066 0.000 2.563 27 H HA 0.122 4.677 4.556 -0.001 0.000 0.264 27 H C 2.119 177.480 175.328 0.055 0.000 0.957 27 H CA 0.725 56.802 56.048 0.047 0.000 1.173 27 H CB 0.256 30.028 29.762 0.016 0.000 1.420 27 H HN 0.201 nan 8.280 nan 0.000 0.551 28 Q N 0.985 120.885 119.800 0.166 0.000 2.077 28 Q HA -0.165 4.175 4.340 -0.000 0.000 0.206 28 Q C 1.198 177.275 176.000 0.127 0.000 0.989 28 Q CA 1.530 57.420 55.803 0.145 0.000 0.853 28 Q CB 0.005 28.850 28.738 0.178 0.000 0.907 28 Q HN 0.508 nan 8.270 nan 0.000 0.418 29 L N -0.170 121.136 121.223 0.139 0.000 2.607 29 L HA 0.046 4.386 4.340 -0.000 0.000 0.228 29 L C 1.873 178.784 176.870 0.068 0.000 1.123 29 L CA -0.371 54.533 54.840 0.107 0.000 0.890 29 L CB 0.472 42.620 42.059 0.149 0.000 1.103 29 L HN 0.083 nan 8.230 nan 0.000 0.468 30 V N 0.303 120.260 119.914 0.070 0.000 2.255 30 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 30 V C 2.291 178.398 176.094 0.022 0.000 1.051 30 V CA 2.005 64.333 62.300 0.047 0.000 1.018 30 V CB -0.318 31.543 31.823 0.063 0.000 0.641 30 V HN 0.495 nan 8.190 nan 0.000 0.445 31 E N -0.473 119.737 120.200 0.017 0.000 2.150 31 E HA -0.163 4.186 4.350 -0.000 0.000 0.193 31 E C 2.237 178.823 176.600 -0.023 0.000 0.985 31 E CA 1.052 57.448 56.400 -0.006 0.000 0.814 31 E CB -0.093 29.600 29.700 -0.011 0.000 0.752 31 E HN 0.441 nan 8.360 nan 0.000 0.466 32 I N 1.210 121.763 120.570 -0.028 0.000 2.179 32 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 32 I C 2.542 178.642 176.117 -0.029 0.000 1.088 32 I CA 1.186 62.453 61.300 -0.055 0.000 1.357 32 I CB -1.415 36.535 38.000 -0.083 0.000 1.051 32 I HN 0.022 nan 8.210 nan 0.000 0.409 33 A N 0.466 123.285 122.820 -0.001 0.000 1.908 33 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 33 A C 2.228 179.799 177.584 -0.022 0.000 1.181 33 A CA 1.691 53.725 52.037 -0.004 0.000 0.627 33 A CB -0.708 18.296 19.000 0.008 0.000 0.818 33 A HN 0.490 nan 8.150 nan 0.000 0.445 34 E N -0.700 119.491 120.200 -0.015 0.000 2.160 34 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 34 E C 2.056 178.643 176.600 -0.022 0.000 0.991 34 E CA 1.485 57.876 56.400 -0.015 0.000 0.810 34 E CB -0.265 29.426 29.700 -0.014 0.000 0.742 34 E HN 0.701 nan 8.360 nan 0.000 0.466 35 M N -0.017 119.563 119.600 -0.034 0.000 2.077 35 M HA -0.127 4.353 4.480 -0.000 0.000 0.261 35 M C 2.311 178.582 176.300 -0.049 0.000 1.070 35 M CA 1.382 56.656 55.300 -0.043 0.000 1.125 35 M CB -0.236 32.328 32.600 -0.061 0.000 1.339 35 M HN 0.109 nan 8.290 nan 0.000 0.409 36 I N -0.163 120.374 120.570 -0.055 0.000 2.252 36 I HA -0.149 4.020 4.170 -0.000 0.000 0.245 36 I C 1.013 177.071 176.117 -0.098 0.000 1.102 36 I CA 0.726 61.984 61.300 -0.070 0.000 1.385 36 I CB -0.157 37.811 38.000 -0.053 0.000 1.064 36 I HN 0.200 nan 8.210 nan 0.000 0.414 37 A N 1.064 123.816 122.820 -0.112 0.000 3.159 37 A HA 0.497 4.817 4.320 -0.000 0.000 0.330 37 A C -2.561 175.034 177.584 0.019 0.000 1.032 37 A CA -1.224 50.697 52.037 -0.194 0.000 0.841 37 A CB -0.289 18.399 19.000 -0.520 0.000 1.093 37 A HN -0.075 nan 8.150 nan 0.000 0.478 38 P HA 0.187 nan 4.420 nan 0.000 0.265 38 P C 0.758 178.143 177.300 0.143 0.000 1.193 38 P CA 1.207 64.351 63.100 0.074 0.000 0.765 38 P CB 0.798 32.520 31.700 0.036 0.000 0.823 39 S N -1.005 114.741 115.700 0.076 0.000 2.596 39 S HA -0.179 4.291 4.470 -0.000 0.000 0.260 39 S C 0.467 175.073 174.600 0.010 0.000 1.282 39 S CA 0.571 58.784 58.200 0.022 0.000 1.357 39 S CB -2.132 61.056 63.200 -0.020 0.000 1.674 39 S HN 0.667 nan 8.310 nan 0.000 0.641 40 H N 2.566 121.617 119.070 -0.033 0.000 2.652 40 H HA 0.243 4.798 4.556 -0.001 0.000 0.349 40 H C -2.469 172.836 175.328 -0.039 0.000 1.099 40 H CA -1.241 54.792 56.048 -0.025 0.000 1.417 40 H CB 0.320 30.071 29.762 -0.019 0.000 1.457 40 H HN 0.181 nan 8.280 nan 0.000 0.568 41 P HA 0.031 nan 4.420 nan 0.000 0.268 41 P C -0.250 177.066 177.300 0.026 0.000 1.208 41 P CA 0.498 63.599 63.100 0.002 0.000 0.777 41 P CB 0.655 32.432 31.700 0.129 0.000 0.875 42 I N 2.287 122.802 120.570 -0.091 0.000 2.466 42 I HA 0.323 4.492 4.170 -0.000 0.000 0.289 42 I C -0.756 175.413 176.117 0.086 0.000 1.026 42 I CA -0.853 60.443 61.300 -0.007 0.000 1.078 42 I CB 1.771 39.742 38.000 -0.048 0.000 1.249 42 I HN 0.114 nan 8.210 nan 0.000 0.429 43 L N 6.146 127.482 121.223 0.189 0.000 2.325 43 L HA 0.586 4.926 4.340 -0.000 0.000 0.281 43 L C -0.578 176.409 176.870 0.194 0.000 1.004 43 L CA 0.132 55.132 54.840 0.268 0.000 0.823 43 L CB 1.696 43.907 42.059 0.254 0.000 1.236 43 L HN 0.512 nan 8.230 nan 0.000 0.415 44 S N 5.912 121.745 115.700 0.222 0.000 2.707 44 S HA 0.721 5.191 4.470 -0.000 0.000 0.303 44 S C -0.856 173.902 174.600 0.264 0.000 1.132 44 S CA -0.492 57.825 58.200 0.194 0.000 1.046 44 S CB 0.463 63.735 63.200 0.120 0.000 1.004 44 S HN 0.509 nan 8.310 nan 0.000 0.483 45 I N 4.416 125.161 120.570 0.292 0.000 2.406 45 I HA 0.480 4.650 4.170 -0.000 0.000 0.290 45 I C 0.454 176.838 176.117 0.445 0.000 0.999 45 I CA -0.785 60.729 61.300 0.356 0.000 1.124 45 I CB 1.600 39.768 38.000 0.280 0.000 1.289 45 I HN 0.482 nan 8.210 nan 0.000 0.441 46 R N 3.843 124.579 120.500 0.394 0.000 2.543 46 R HA 0.337 4.677 4.340 -0.000 0.000 0.277 46 R C 0.310 176.750 176.300 0.232 0.000 1.074 46 R CA -0.229 56.084 56.100 0.354 0.000 1.076 46 R CB 0.932 31.347 30.300 0.192 0.000 0.993 46 R HN 0.865 nan 8.270 nan 0.000 0.459 47 G N 2.220 110.920 108.800 -0.168 0.000 2.554 47 G HA2 -0.016 3.943 3.960 -0.000 0.000 0.238 47 G HA3 -0.016 3.943 3.960 -0.000 0.000 0.238 47 G C 0.362 175.164 174.900 -0.164 0.000 1.259 47 G CA -0.441 44.347 45.100 -0.519 0.000 0.843 47 G HN 0.724 nan 8.290 nan 0.000 0.582 48 R N 0.145 120.532 120.500 -0.188 0.000 2.276 48 R HA 0.073 4.413 4.340 -0.000 0.000 0.196 48 R C 0.317 176.516 176.300 -0.168 0.000 0.961 48 R CA -0.074 55.871 56.100 -0.258 0.000 1.024 48 R CB 0.108 30.095 30.300 -0.521 0.000 0.940 48 R HN 0.319 nan 8.270 nan 0.000 0.480 49 I N 2.747 123.241 120.570 -0.127 0.000 2.371 49 I HA 0.027 4.197 4.170 -0.000 0.000 0.290 49 I C -0.093 175.974 176.117 -0.083 0.000 1.028 49 I CA -0.238 61.009 61.300 -0.089 0.000 1.345 49 I CB 0.740 38.700 38.000 -0.066 0.000 1.407 49 I HN 0.206 nan 8.210 nan 0.000 0.501 50 N N 3.702 122.363 118.700 -0.065 0.000 2.646 50 N HA 0.134 4.874 4.740 -0.000 0.000 0.296 50 N C -0.678 174.808 175.510 -0.040 0.000 1.886 50 N CA -0.601 52.416 53.050 -0.055 0.000 0.855 50 N CB 0.109 38.563 38.487 -0.054 0.000 1.336 50 N HN 0.416 nan 8.380 nan 0.000 0.496 51 E N 1.332 121.510 120.200 -0.036 0.000 2.406 51 E HA -0.019 4.331 4.350 -0.000 0.000 0.258 51 E C -0.286 176.301 176.600 -0.022 0.000 1.043 51 E CA 0.083 56.469 56.400 -0.024 0.000 0.929 51 E CB 0.262 29.952 29.700 -0.017 0.000 0.969 51 E HN 0.365 nan 8.360 nan 0.000 0.462 52 Q N 1.531 121.320 119.800 -0.018 0.000 2.475 52 Q HA -0.269 4.071 4.340 -0.000 0.000 0.280 52 Q C 0.753 176.741 176.000 -0.019 0.000 1.234 52 Q CA 0.374 56.168 55.803 -0.015 0.000 0.873 52 Q CB -1.928 26.803 28.738 -0.011 0.000 1.256 52 Q HN 1.125 nan 8.270 nan 0.000 0.475 53 G N -1.458 107.327 108.800 -0.024 0.000 2.166 53 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 53 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 53 G C 0.185 175.064 174.900 -0.034 0.000 0.986 53 G CA 0.279 45.362 45.100 -0.028 0.000 0.683 53 G HN 0.436 nan 8.290 nan 0.000 0.527 54 V N 1.678 121.571 119.914 -0.035 0.000 2.348 54 V HA 0.300 4.420 4.120 -0.000 0.000 0.270 54 V C 0.362 176.425 176.094 -0.052 0.000 1.037 54 V CA -1.316 60.961 62.300 -0.039 0.000 0.872 54 V CB 1.074 32.880 31.823 -0.029 0.000 1.002 54 V HN 0.324 nan 8.190 nan 0.000 0.464 55 N N 5.494 124.151 118.700 -0.070 0.000 2.492 55 N HA 0.390 5.130 4.740 -0.000 0.000 0.262 55 N C -0.025 175.475 175.510 -0.016 0.000 1.202 55 N CA 0.216 53.219 53.050 -0.079 0.000 0.926 55 N CB 0.784 39.155 38.487 -0.193 0.000 1.078 55 N HN 0.629 nan 8.380 nan 0.000 0.454 56 R N 0.835 121.296 120.500 -0.066 0.000 2.734 56 R HA 0.214 4.554 4.340 -0.000 0.000 0.271 56 R C -0.110 176.035 176.300 -0.257 0.000 1.021 56 R CA -0.624 55.399 56.100 -0.127 0.000 0.893 56 R CB 0.780 30.982 30.300 -0.164 0.000 1.244 56 R HN 0.466 nan 8.270 nan 0.000 0.464 57 Y N 0.146 120.413 120.300 -0.054 0.000 2.517 57 Y HA 0.147 4.699 4.550 0.003 0.000 0.281 57 Y C 0.362 176.369 175.900 0.179 0.000 1.125 57 Y CA 0.575 58.722 58.100 0.078 0.000 1.283 57 Y CB 0.393 38.943 38.460 0.149 0.000 1.042 57 Y HN 0.410 nan 8.280 nan 0.000 0.547 58 F N -2.868 117.166 119.950 0.141 0.000 2.713 58 F HA 0.573 5.101 4.527 0.001 0.000 0.311 58 F C -1.139 174.709 175.800 0.080 0.000 1.141 58 F CA -2.267 55.790 58.000 0.095 0.000 0.939 58 F CB 0.938 39.993 39.000 0.092 0.000 1.325 58 F HN -0.508 nan 8.300 nan 0.000 0.453 59 K N 1.884 122.419 120.400 0.225 0.000 2.202 59 K HA 0.582 4.902 4.320 -0.000 0.000 0.264 59 K C -0.681 176.034 176.600 0.191 0.000 1.010 59 K CA -0.546 55.811 56.287 0.116 0.000 0.940 59 K CB 1.052 33.628 32.500 0.127 0.000 0.983 59 K HN 0.564 nan 8.250 nan 0.000 0.475 60 L N 1.749 123.037 121.223 0.109 0.000 2.416 60 L HA 0.373 4.713 4.340 -0.000 0.000 0.263 60 L C 1.334 178.280 176.870 0.127 0.000 1.065 60 L CA -0.640 54.301 54.840 0.169 0.000 0.798 60 L CB 0.892 43.017 42.059 0.110 0.000 1.267 60 L HN 0.553 nan 8.230 nan 0.000 0.467 61 R N 0.452 121.016 120.500 0.107 0.000 2.317 61 R HA 0.087 4.427 4.340 -0.000 0.000 0.208 61 R C 0.659 176.978 176.300 0.030 0.000 0.914 61 R CA 0.058 56.192 56.100 0.057 0.000 1.060 61 R CB -0.013 30.303 30.300 0.027 0.000 1.015 61 R HN 0.827 nan 8.270 nan 0.000 0.498 62 G N 2.171 110.993 108.800 0.036 0.000 2.689 62 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.298 62 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.298 62 G C 0.144 175.070 174.900 0.042 0.000 0.527 62 G CA 0.348 45.472 45.100 0.040 0.000 1.247 62 G HN 0.267 nan 8.290 nan 0.000 0.232 63 L N 3.155 124.411 121.223 0.056 0.000 2.784 63 L HA 0.249 4.589 4.340 -0.000 0.000 0.241 63 L C 1.864 178.848 176.870 0.189 0.000 1.352 63 L CA -0.431 54.478 54.840 0.115 0.000 0.911 63 L CB 0.832 42.874 42.059 -0.028 0.000 1.227 63 L HN 0.556 nan 8.230 nan 0.000 0.501 64 G N 0.220 109.092 108.800 0.120 0.000 2.501 64 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.220 64 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.220 64 G C 1.376 176.310 174.900 0.056 0.000 1.114 64 G CA 0.794 45.942 45.100 0.079 0.000 0.757 64 G HN 0.632 nan 8.290 nan 0.000 0.559 65 G N -0.647 108.204 108.800 0.085 0.000 2.679 65 G HA2 0.266 4.226 3.960 -0.000 0.000 0.212 65 G HA3 0.266 4.226 3.960 -0.000 0.000 0.212 65 G C 0.100 174.787 174.900 -0.355 0.000 1.137 65 G CA -0.232 44.795 45.100 -0.121 0.000 0.787 65 G HN 0.318 nan 8.290 nan 0.000 0.534 66 F N -1.464 118.446 119.950 -0.067 0.000 2.575 66 F HA 0.503 5.030 4.527 -0.001 0.000 0.330 66 F C 1.154 176.854 175.800 -0.167 0.000 1.056 66 F CA -0.871 57.070 58.000 -0.100 0.000 0.964 66 F CB 1.933 40.869 39.000 -0.107 0.000 1.258 66 F HN -0.161 nan 8.300 nan 0.000 0.484 67 T N -0.148 114.394 114.554 -0.020 0.000 3.538 67 T HA 0.047 4.397 4.350 -0.000 0.000 0.204 67 T C 1.683 176.002 174.700 -0.635 0.000 0.870 67 T CA 0.169 62.150 62.100 -0.198 0.000 1.727 67 T CB -0.071 68.790 68.868 -0.013 0.000 1.685 67 T HN 0.403 nan 8.240 nan 0.000 0.454 68 K N 0.963 121.159 120.400 -0.341 0.000 2.147 68 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 68 K C 2.204 178.629 176.600 -0.290 0.000 1.049 68 K CA 1.194 57.282 56.287 -0.332 0.000 0.936 68 K CB -0.109 32.428 32.500 0.063 0.000 0.722 68 K HN 0.277 nan 8.250 nan 0.000 0.446 69 E N 0.643 120.741 120.200 -0.170 0.000 2.265 69 E HA -0.155 4.195 4.350 -0.000 0.000 0.196 69 E C 1.355 177.852 176.600 -0.172 0.000 0.996 69 E CA 0.762 57.071 56.400 -0.152 0.000 0.832 69 E CB -0.103 29.454 29.700 -0.239 0.000 0.756 69 E HN 0.161 nan 8.360 nan 0.000 0.491 70 N N -0.341 118.208 118.700 -0.252 0.000 2.412 70 N HA -0.025 4.715 4.740 -0.000 0.000 0.184 70 N C -0.883 174.672 175.510 0.074 0.000 1.101 70 N CA 0.079 53.054 53.050 -0.124 0.000 0.881 70 N CB 0.172 38.604 38.487 -0.092 0.000 0.969 70 N HN -0.064 nan 8.380 nan 0.000 0.459 71 F N 0.900 120.961 119.950 0.184 0.000 2.411 71 F HA 0.222 4.749 4.527 -0.000 0.000 0.355 71 F C 0.644 176.556 175.800 0.187 0.000 1.117 71 F CA -1.906 56.272 58.000 0.295 0.000 1.139 71 F CB 0.323 39.487 39.000 0.273 0.000 1.120 71 F HN -0.115 nan 8.300 nan 0.000 0.493 72 D N 4.609 125.269 120.400 0.432 0.000 2.383 72 D HA 0.082 4.722 4.640 -0.000 0.000 0.245 72 D C 1.064 177.453 176.300 0.149 0.000 1.263 72 D CA 0.239 54.385 54.000 0.242 0.000 0.936 72 D CB 0.510 41.442 40.800 0.221 0.000 1.053 72 D HN 0.553 nan 8.370 nan 0.000 0.507 73 L N 2.739 124.007 121.223 0.075 0.000 2.201 73 L HA -0.090 4.250 4.340 -0.000 0.000 0.212 73 L C 2.160 179.017 176.870 -0.023 0.000 1.105 73 L CA 0.715 55.547 54.840 -0.014 0.000 0.775 73 L CB -0.161 41.895 42.059 -0.005 0.000 0.913 73 L HN 0.413 nan 8.230 nan 0.000 0.440 74 E N -0.288 119.921 120.200 0.015 0.000 2.077 74 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 74 E C 2.372 178.991 176.600 0.032 0.000 0.989 74 E CA 1.489 57.898 56.400 0.015 0.000 0.800 74 E CB -0.052 29.662 29.700 0.023 0.000 0.746 74 E HN 0.299 nan 8.360 nan 0.000 0.452 75 S N 0.814 116.557 115.700 0.072 0.000 2.356 75 S HA -0.161 4.309 4.470 -0.000 0.000 0.223 75 S C 2.046 176.712 174.600 0.109 0.000 1.032 75 S CA 0.916 59.187 58.200 0.117 0.000 1.005 75 S CB -0.208 63.108 63.200 0.194 0.000 0.867 75 S HN 0.195 nan 8.310 nan 0.000 0.449 76 L N 2.085 123.313 121.223 0.008 0.000 2.013 76 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 76 L C 2.015 178.834 176.870 -0.086 0.000 1.073 76 L CA 2.733 57.459 54.840 -0.190 0.000 0.753 76 L CB -1.127 40.597 42.059 -0.557 0.000 0.890 76 L HN 0.371 nan 8.230 nan 0.000 0.432 77 D N -0.915 119.443 120.400 -0.071 0.000 2.117 77 D HA -0.199 4.441 4.640 -0.000 0.000 0.198 77 D C 2.016 178.323 176.300 0.012 0.000 0.982 77 D CA 1.549 55.517 54.000 -0.053 0.000 0.828 77 D CB 0.010 40.773 40.800 -0.062 0.000 0.967 77 D HN 0.556 nan 8.370 nan 0.000 0.464 78 E N -0.189 120.036 120.200 0.042 0.000 2.077 78 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 78 E C 2.048 178.737 176.600 0.149 0.000 0.989 78 E CA 0.953 57.401 56.400 0.080 0.000 0.800 78 E CB 0.029 29.769 29.700 0.067 0.000 0.746 78 E HN 0.301 nan 8.360 nan 0.000 0.452 79 E N -0.071 120.232 120.200 0.172 0.000 2.158 79 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 79 E C 2.333 179.133 176.600 0.334 0.000 0.982 79 E CA 1.533 58.106 56.400 0.289 0.000 0.823 79 E CB -0.284 29.595 29.700 0.298 0.000 0.766 79 E HN 0.410 nan 8.360 nan 0.000 0.468 80 T N -0.511 114.153 114.554 0.183 0.000 2.904 80 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 80 T C 1.385 176.134 174.700 0.082 0.000 1.059 80 T CA 1.074 63.243 62.100 0.115 0.000 1.137 80 T CB -0.065 68.820 68.868 0.027 0.000 0.879 80 T HN -0.143 nan 8.240 nan 0.000 0.467 81 D N 0.405 120.860 120.400 0.090 0.000 2.117 81 D HA -0.041 4.599 4.640 -0.000 0.000 0.197 81 D C 1.425 177.781 176.300 0.093 0.000 0.987 81 D CA 0.894 54.933 54.000 0.065 0.000 0.829 81 D CB -0.556 40.284 40.800 0.066 0.000 0.961 81 D HN 0.623 nan 8.370 nan 0.000 0.460 82 W N 1.190 122.505 121.300 0.024 0.000 2.355 82 W HA -0.157 4.502 4.660 -0.001 0.000 0.309 82 W C 1.996 178.539 176.519 0.040 0.000 1.206 82 W CA 0.894 58.260 57.345 0.035 0.000 1.284 82 W CB -0.550 28.942 29.460 0.054 0.000 1.145 82 W HN -0.018 nan 8.180 nan 0.000 0.502 83 L N 1.294 122.479 121.223 -0.064 0.000 2.056 83 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 83 L C 2.821 179.501 176.870 -0.317 0.000 1.078 83 L CA 2.934 57.563 54.840 -0.350 0.000 0.749 83 L CB -1.563 40.535 42.059 0.065 0.000 0.901 83 L HN 0.264 nan 8.230 nan 0.000 0.433 84 T N -3.779 110.670 114.554 -0.175 0.000 2.788 84 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 84 T C 1.663 176.238 174.700 -0.209 0.000 1.044 84 T CA 1.481 63.479 62.100 -0.170 0.000 1.139 84 T CB -0.498 68.296 68.868 -0.124 0.000 0.867 84 T HN 0.331 nan 8.240 nan 0.000 0.454 85 D N 0.819 121.077 120.400 -0.236 0.000 2.149 85 D HA 0.006 4.646 4.640 -0.000 0.000 0.201 85 D C 2.176 178.291 176.300 -0.309 0.000 0.972 85 D CA 1.082 54.949 54.000 -0.222 0.000 0.835 85 D CB -0.367 40.336 40.800 -0.162 0.000 0.966 85 D HN 0.509 nan 8.370 nan 0.000 0.476 86 E N 0.479 120.361 120.200 -0.529 0.000 2.072 86 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 86 E C 2.053 178.433 176.600 -0.366 0.000 0.985 86 E CA 0.485 56.547 56.400 -0.563 0.000 0.801 86 E CB -0.139 28.928 29.700 -1.055 0.000 0.750 86 E HN -0.019 nan 8.360 nan 0.000 0.452 87 V N 0.117 119.848 119.914 -0.305 0.000 2.287 87 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 87 V C 2.339 178.340 176.094 -0.154 0.000 1.053 87 V CA 2.039 64.230 62.300 -0.181 0.000 1.027 87 V CB -0.657 31.095 31.823 -0.119 0.000 0.646 87 V HN 0.252 nan 8.190 nan 0.000 0.447 88 S N -0.340 115.264 115.700 -0.160 0.000 2.382 88 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 88 S C 1.878 176.400 174.600 -0.130 0.000 1.027 88 S CA 1.823 59.949 58.200 -0.125 0.000 0.991 88 S CB -0.355 62.776 63.200 -0.115 0.000 0.823 88 S HN 0.546 nan 8.310 nan 0.000 0.469 89 L N 1.018 122.144 121.223 -0.161 0.000 2.056 89 L HA 0.032 4.372 4.340 -0.000 0.000 0.207 89 L C 1.855 178.610 176.870 -0.191 0.000 1.078 89 L CA 1.329 56.074 54.840 -0.158 0.000 0.749 89 L CB -0.161 41.804 42.059 -0.157 0.000 0.901 89 L HN 0.270 nan 8.230 nan 0.000 0.433 90 L N -0.598 120.491 121.223 -0.223 0.000 2.240 90 L HA -0.025 4.315 4.340 -0.000 0.000 0.211 90 L C 2.730 179.495 176.870 -0.174 0.000 1.106 90 L CA 0.680 55.369 54.840 -0.253 0.000 0.793 90 L CB -0.720 41.139 42.059 -0.333 0.000 0.927 90 L HN 0.319 nan 8.230 nan 0.000 0.446 91 A N -0.334 122.411 122.820 -0.124 0.000 1.898 91 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 91 A C 2.238 179.763 177.584 -0.099 0.000 1.181 91 A CA 1.198 53.189 52.037 -0.077 0.000 0.620 91 A CB -0.290 18.681 19.000 -0.048 0.000 0.819 91 A HN 0.274 nan 8.150 nan 0.000 0.442 92 E N 0.041 120.171 120.200 -0.117 0.000 2.033 92 E HA -0.253 4.097 4.350 -0.000 0.000 0.199 92 E C 2.047 178.543 176.600 -0.173 0.000 1.011 92 E CA 1.745 58.073 56.400 -0.119 0.000 0.815 92 E CB -0.334 29.298 29.700 -0.113 0.000 0.755 92 E HN 0.692 nan 8.360 nan 0.000 0.451 93 K N -0.238 120.001 120.400 -0.268 0.000 2.103 93 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 93 K C 1.468 177.732 176.600 -0.561 0.000 1.048 93 K CA 1.431 57.461 56.287 -0.429 0.000 0.930 93 K CB -0.039 32.119 32.500 -0.570 0.000 0.716 93 K HN 0.208 nan 8.250 nan 0.000 0.444 94 H N 0.174 119.080 119.070 -0.272 0.000 2.542 94 H HA 0.099 4.654 4.556 -0.001 0.000 0.283 94 H C -0.442 174.745 175.328 -0.235 0.000 1.059 94 H CA 0.089 55.882 56.048 -0.425 0.000 1.162 94 H CB 0.426 29.554 29.762 -1.057 0.000 1.539 94 H HN 0.298 nan 8.280 nan 0.000 0.543 95 D N 1.273 121.629 120.400 -0.073 0.000 2.699 95 D HA -0.171 4.469 4.640 -0.000 0.000 0.239 95 D C -0.276 176.033 176.300 0.014 0.000 1.136 95 D CA 0.473 54.462 54.000 -0.019 0.000 0.668 95 D CB -1.112 39.692 40.800 0.007 0.000 1.060 95 D HN 0.386 nan 8.370 nan 0.000 0.429 96 L N 0.153 121.380 121.223 0.007 0.000 2.344 96 L HA 0.414 4.754 4.340 -0.000 0.000 0.272 96 L C 0.617 177.491 176.870 0.008 0.000 1.035 96 L CA -0.823 54.036 54.840 0.032 0.000 0.807 96 L CB 1.338 43.433 42.059 0.060 0.000 1.237 96 L HN -0.230 nan 8.230 nan 0.000 0.442 97 D N 1.344 121.733 120.400 -0.018 0.000 2.359 97 D HA 0.151 4.791 4.640 -0.000 0.000 0.230 97 D C 0.973 177.204 176.300 -0.116 0.000 1.118 97 D CA -0.261 53.699 54.000 -0.068 0.000 0.844 97 D CB 2.347 43.029 40.800 -0.197 0.000 1.059 97 D HN 0.170 nan 8.370 nan 0.000 0.493 98 V N 2.855 122.755 119.914 -0.022 0.000 2.407 98 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 98 V C 2.259 178.353 176.094 0.000 0.000 1.055 98 V CA 1.562 63.858 62.300 -0.007 0.000 1.049 98 V CB -0.748 31.064 31.823 -0.018 0.000 0.662 98 V HN 0.704 nan 8.190 nan 0.000 0.455 99 H N 0.697 119.786 119.070 0.032 0.000 2.543 99 H HA -0.077 4.479 4.556 0.000 0.000 0.286 99 H C 1.647 177.028 175.328 0.087 0.000 1.037 99 H CA 1.263 57.343 56.048 0.053 0.000 1.250 99 H CB -0.143 29.640 29.762 0.036 0.000 1.373 99 H HN 0.413 nan 8.280 nan 0.000 0.580 100 K N 0.085 120.237 120.400 -0.413 0.000 2.367 100 K HA 0.161 4.481 4.320 -0.000 0.000 0.194 100 K C 0.695 177.288 176.600 -0.012 0.000 1.027 100 K CA -0.346 55.820 56.287 -0.202 0.000 1.075 100 K CB 0.545 32.884 32.500 -0.268 0.000 0.845 100 K HN 0.161 nan 8.250 nan 0.000 0.529 101 M N 1.930 121.560 119.600 0.050 0.000 2.248 101 M HA 0.076 4.556 4.480 -0.000 0.000 0.345 101 M C -0.624 175.764 176.300 0.147 0.000 1.243 101 M CA 0.556 55.942 55.300 0.145 0.000 1.090 101 M CB 0.391 33.145 32.600 0.257 0.000 1.683 101 M HN -0.029 nan 8.290 nan 0.000 0.450 102 I N 4.843 125.436 120.570 0.039 0.000 2.354 102 I HA 0.372 4.542 4.170 -0.000 0.000 0.286 102 I C -0.060 175.932 176.117 -0.208 0.000 1.007 102 I CA -0.654 60.602 61.300 -0.074 0.000 1.167 102 I CB 1.421 39.381 38.000 -0.065 0.000 1.320 102 I HN 0.723 nan 8.210 nan 0.000 0.458 103 A N 8.131 130.646 122.820 -0.509 0.000 2.366 103 A HA 0.722 5.042 4.320 -0.000 0.000 0.272 103 A C -0.322 177.027 177.584 -0.391 0.000 1.135 103 A CA -0.142 51.509 52.037 -0.643 0.000 0.804 103 A CB 0.157 18.345 19.000 -1.353 0.000 1.064 103 A HN 0.708 nan 8.150 nan 0.000 0.499 104 I N 2.684 123.110 120.570 -0.240 0.000 2.439 104 I HA 0.530 4.700 4.170 -0.000 0.000 0.283 104 I C 0.560 176.645 176.117 -0.053 0.000 1.023 104 I CA -0.190 61.023 61.300 -0.145 0.000 1.100 104 I CB 2.039 40.013 38.000 -0.044 0.000 1.238 104 I HN 0.728 nan 8.210 nan 0.000 0.445 105 G N 4.482 113.257 108.800 -0.042 0.000 2.574 105 G HA2 0.590 4.550 3.960 -0.000 0.000 0.299 105 G HA3 0.590 4.550 3.960 -0.000 0.000 0.299 105 G C -2.278 172.792 174.900 0.283 0.000 1.298 105 G CA -0.402 44.741 45.100 0.072 0.000 0.952 105 G HN 0.335 nan 8.290 nan 0.000 0.477 106 Y N 1.341 121.742 120.300 0.168 0.000 2.361 106 Y HA 0.573 5.123 4.550 -0.001 0.000 0.337 106 Y C 0.713 176.718 175.900 0.174 0.000 0.965 106 Y CA -0.352 57.883 58.100 0.225 0.000 1.091 106 Y CB 1.517 40.107 38.460 0.216 0.000 1.182 106 Y HN 1.115 nan 8.280 nan 0.000 0.450 107 S N 3.666 119.415 115.700 0.082 0.000 4.139 107 S HA -0.401 4.069 4.470 -0.000 0.000 0.603 107 S C 1.762 176.403 174.600 0.068 0.000 1.897 107 S CA 1.972 60.157 58.200 -0.026 0.000 4.241 107 S CB -1.636 61.347 63.200 -0.362 0.000 0.221 107 S HN 1.063 nan 8.310 nan 0.000 0.488 108 N N 1.055 119.785 118.700 0.051 0.000 2.049 108 N HA -0.197 4.543 4.740 -0.000 0.000 0.198 108 N C 1.848 177.419 175.510 0.101 0.000 1.030 108 N CA 2.095 55.202 53.050 0.095 0.000 0.870 108 N CB -1.076 37.462 38.487 0.087 0.000 1.045 108 N HN 0.672 nan 8.380 nan 0.000 0.434 109 G N 0.126 108.966 108.800 0.067 0.000 2.422 109 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.218 109 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.218 109 G C 1.607 176.428 174.900 -0.130 0.000 1.146 109 G CA 1.052 46.046 45.100 -0.177 0.000 0.769 109 G HN 0.534 nan 8.290 nan 0.000 0.547 110 A N 1.297 124.117 122.820 0.001 0.000 1.902 110 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 110 A C 2.294 179.882 177.584 0.006 0.000 1.181 110 A CA 1.912 53.951 52.037 0.003 0.000 0.623 110 A CB -0.427 18.627 19.000 0.089 0.000 0.818 110 A HN 0.351 nan 8.150 nan 0.000 0.443 111 N N -0.095 118.634 118.700 0.048 0.000 2.120 111 N HA -0.122 4.617 4.740 -0.000 0.000 0.188 111 N C 1.717 177.243 175.510 0.027 0.000 1.024 111 N CA 1.483 54.568 53.050 0.058 0.000 0.852 111 N CB -0.724 37.811 38.487 0.079 0.000 1.003 111 N HN 0.290 nan 8.380 nan 0.000 0.424 112 V N 1.099 121.016 119.914 0.004 0.000 2.379 112 V HA -0.067 4.053 4.120 -0.000 0.000 0.245 112 V C 2.133 178.225 176.094 -0.004 0.000 1.044 112 V CA 1.777 64.063 62.300 -0.024 0.000 1.036 112 V CB -0.759 31.026 31.823 -0.062 0.000 0.664 112 V HN 0.282 nan 8.190 nan 0.000 0.453 113 A N -0.100 122.693 122.820 -0.045 0.000 1.892 113 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 113 A C 2.168 179.829 177.584 0.128 0.000 1.188 113 A CA 2.346 54.394 52.037 0.018 0.000 0.631 113 A CB -0.702 18.170 19.000 -0.214 0.000 0.822 113 A HN 0.576 nan 8.150 nan 0.000 0.447 114 L N -0.316 120.948 121.223 0.069 0.000 2.083 114 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 114 L C 2.650 179.651 176.870 0.219 0.000 1.083 114 L CA 1.483 56.411 54.840 0.147 0.000 0.752 114 L CB -0.562 41.551 42.059 0.090 0.000 0.899 114 L HN 0.581 nan 8.230 nan 0.000 0.433 115 N N 0.428 119.214 118.700 0.143 0.000 2.106 115 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 115 N C 1.992 177.583 175.510 0.134 0.000 1.029 115 N CA 1.383 54.511 53.050 0.130 0.000 0.848 115 N CB 0.007 38.496 38.487 0.004 0.000 1.007 115 N HN 0.280 nan 8.380 nan 0.000 0.423 116 M N -0.355 119.329 119.600 0.139 0.000 2.108 116 M HA -0.186 4.294 4.480 -0.000 0.000 0.261 116 M C 1.979 178.409 176.300 0.218 0.000 1.066 116 M CA 1.390 56.771 55.300 0.135 0.000 1.107 116 M CB -0.401 32.288 32.600 0.149 0.000 1.356 116 M HN 0.115 nan 8.290 nan 0.000 0.406 117 F N 1.094 121.135 119.950 0.151 0.000 2.084 117 F HA -0.146 4.381 4.527 0.000 0.000 0.296 117 F C 1.918 177.787 175.800 0.116 0.000 1.111 117 F CA 1.525 59.621 58.000 0.161 0.000 1.224 117 F CB -0.474 38.666 39.000 0.234 0.000 0.991 117 F HN -0.039 nan 8.300 nan 0.000 0.471 118 L N -0.377 120.976 121.223 0.217 0.000 2.201 118 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 118 L C 2.320 179.330 176.870 0.232 0.000 1.105 118 L CA 0.761 55.688 54.840 0.144 0.000 0.775 118 L CB -0.443 41.770 42.059 0.256 0.000 0.913 118 L HN -0.038 nan 8.230 nan 0.000 0.440 119 R N 0.208 120.820 120.500 0.188 0.000 2.299 119 R HA 0.094 4.434 4.340 -0.000 0.000 0.197 119 R C 1.207 177.517 176.300 0.017 0.000 0.971 119 R CA 0.766 56.908 56.100 0.070 0.000 1.030 119 R CB -0.198 30.034 30.300 -0.113 0.000 0.932 119 R HN 0.415 nan 8.270 nan 0.000 0.477 120 G N 1.756 110.554 108.800 -0.003 0.000 2.198 120 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.260 120 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.260 120 G C 0.788 175.659 174.900 -0.047 0.000 1.025 120 G CA 0.771 45.844 45.100 -0.045 0.000 0.769 120 G HN 0.348 nan 8.290 nan 0.000 0.507 121 K N -0.958 119.417 120.400 -0.042 0.000 2.243 121 K HA 0.303 4.623 4.320 -0.000 0.000 0.201 121 K C 1.027 177.556 176.600 -0.119 0.000 1.051 121 K CA 0.769 57.015 56.287 -0.068 0.000 0.970 121 K CB 0.465 32.931 32.500 -0.057 0.000 0.755 121 K HN 0.523 nan 8.250 nan 0.000 0.465 122 I N 0.987 121.458 120.570 -0.165 0.000 2.533 122 I HA 0.083 4.253 4.170 -0.000 0.000 0.290 122 I C -0.760 175.201 176.117 -0.260 0.000 1.056 122 I CA -0.893 60.194 61.300 -0.355 0.000 1.057 122 I CB 1.928 39.432 38.000 -0.826 0.000 1.240 122 I HN -0.116 nan 8.210 nan 0.000 0.423 123 N N 5.829 124.426 118.700 -0.172 0.000 3.245 123 N HA 0.237 4.977 4.740 -0.000 0.000 0.296 123 N C -0.695 174.872 175.510 0.096 0.000 1.254 123 N CA -0.240 52.826 53.050 0.026 0.000 1.190 123 N CB -0.209 38.300 38.487 0.037 0.000 1.460 123 N HN 0.220 nan 8.380 nan 0.000 0.538 124 F N -0.041 120.061 119.950 0.253 0.000 2.595 124 F HA 0.008 4.534 4.527 -0.001 0.000 0.359 124 F C 1.871 177.765 175.800 0.157 0.000 1.147 124 F CA -0.115 57.945 58.000 0.099 0.000 1.341 124 F CB 0.467 39.382 39.000 -0.142 0.000 1.104 124 F HN 0.322 nan 8.300 nan 0.000 0.603 125 D N 0.845 121.422 120.400 0.295 0.000 2.123 125 D HA -0.020 4.620 4.640 -0.000 0.000 0.200 125 D C -0.072 176.345 176.300 0.194 0.000 0.976 125 D CA 1.510 55.643 54.000 0.223 0.000 0.831 125 D CB 0.292 41.178 40.800 0.144 0.000 0.974 125 D HN 0.482 nan 8.370 nan 0.000 0.469 126 K N -0.664 119.794 120.400 0.097 0.000 2.509 126 K HA 0.540 4.860 4.320 -0.000 0.000 0.266 126 K C -1.109 175.393 176.600 -0.163 0.000 0.987 126 K CA -0.769 55.558 56.287 0.065 0.000 0.868 126 K CB 2.704 35.301 32.500 0.162 0.000 1.421 126 K HN -0.109 nan 8.250 nan 0.000 0.444 127 I N 2.318 122.781 120.570 -0.179 0.000 2.582 127 I HA 0.413 4.583 4.170 -0.000 0.000 0.292 127 I C -0.899 175.076 176.117 -0.236 0.000 1.066 127 I CA -0.827 60.263 61.300 -0.350 0.000 1.053 127 I CB 1.914 39.606 38.000 -0.514 0.000 1.241 127 I HN 0.399 nan 8.210 nan 0.000 0.421 128 I N 5.330 125.718 120.570 -0.303 0.000 2.382 128 I HA 0.480 4.650 4.170 -0.000 0.000 0.285 128 I C -0.033 175.791 176.117 -0.487 0.000 1.007 128 I CA -0.376 60.675 61.300 -0.416 0.000 1.142 128 I CB 1.683 39.393 38.000 -0.483 0.000 1.289 128 I HN 0.589 nan 8.210 nan 0.000 0.453 129 A N 7.270 129.848 122.820 -0.403 0.000 2.293 129 A HA 0.693 5.013 4.320 -0.000 0.000 0.312 129 A C -0.909 176.526 177.584 -0.248 0.000 1.309 129 A CA -0.335 51.545 52.037 -0.262 0.000 0.839 129 A CB 0.095 19.031 19.000 -0.107 0.000 1.155 129 A HN 0.499 nan 8.150 nan 0.000 0.501 130 F N 2.897 122.896 119.950 0.082 0.000 2.424 130 F HA 0.351 4.877 4.527 -0.001 0.000 0.356 130 F C 1.052 176.920 175.800 0.113 0.000 1.110 130 F CA 0.138 58.151 58.000 0.022 0.000 1.161 130 F CB 0.203 39.223 39.000 0.033 0.000 1.115 130 F HN 0.703 nan 8.300 nan 0.000 0.507 131 H N 0.466 119.713 119.070 0.295 0.000 2.692 131 H HA -0.151 4.405 4.556 -0.000 0.000 0.316 131 H C 0.716 176.184 175.328 0.233 0.000 1.176 131 H CA 0.452 56.608 56.048 0.180 0.000 1.142 131 H CB -1.232 28.526 29.762 -0.006 0.000 1.475 131 H HN 0.819 nan 8.280 nan 0.000 0.423 132 G N 0.090 109.067 108.800 0.295 0.000 2.547 132 G HA2 0.654 4.614 3.960 -0.000 0.000 0.291 132 G HA3 0.654 4.614 3.960 -0.000 0.000 0.291 132 G C 0.549 175.682 174.900 0.389 0.000 1.211 132 G CA -0.139 45.135 45.100 0.291 0.000 0.950 132 G HN 0.351 nan 8.290 nan 0.000 0.504 133 M N -1.283 118.497 119.600 0.301 0.000 2.773 133 M HA 0.471 4.951 4.480 -0.000 0.000 0.270 133 M C -1.133 175.288 176.300 0.201 0.000 1.238 133 M CA -0.932 54.554 55.300 0.310 0.000 0.832 133 M CB 1.948 34.754 32.600 0.344 0.000 1.672 133 M HN 0.448 nan 8.290 nan 0.000 0.480 134 Q N 1.195 121.107 119.800 0.187 0.000 2.296 134 Q HA 0.329 4.669 4.340 -0.000 0.000 0.262 134 Q C -0.350 175.784 176.000 0.224 0.000 0.981 134 Q CA -0.170 55.727 55.803 0.157 0.000 0.905 134 Q CB 1.078 29.883 28.738 0.112 0.000 1.186 134 Q HN 0.909 nan 8.270 nan 0.000 0.399 135 L N 2.881 124.201 121.223 0.161 0.000 2.249 135 L HA 0.093 4.433 4.340 -0.000 0.000 0.207 135 L C 0.317 177.356 176.870 0.282 0.000 1.090 135 L CA 0.663 55.596 54.840 0.155 0.000 0.802 135 L CB 0.069 42.039 42.059 -0.148 0.000 0.947 135 L HN 0.708 nan 8.230 nan 0.000 0.453 136 E N -1.653 118.690 120.200 0.239 0.000 2.392 136 E HA 0.307 4.657 4.350 -0.000 0.000 0.279 136 E C -1.570 175.217 176.600 0.311 0.000 0.964 136 E CA -0.874 55.679 56.400 0.255 0.000 0.777 136 E CB 1.726 31.539 29.700 0.189 0.000 1.249 136 E HN -0.233 nan 8.360 nan 0.000 0.449 137 D N 1.287 121.828 120.400 0.235 0.000 2.193 137 D HA 0.535 5.175 4.640 -0.000 0.000 0.244 137 D C -1.277 175.171 176.300 0.246 0.000 1.064 137 D CA -0.226 53.853 54.000 0.132 0.000 0.845 137 D CB 0.671 41.505 40.800 0.057 0.000 1.148 137 D HN 0.467 nan 8.370 nan 0.000 0.464 138 F N -0.073 119.875 119.950 -0.003 0.000 2.779 138 F HA 0.431 4.958 4.527 0.000 0.000 0.316 138 F C -0.553 175.238 175.800 -0.016 0.000 1.164 138 F CA -1.250 56.745 58.000 -0.009 0.000 0.924 138 F CB 0.935 39.928 39.000 -0.012 0.000 1.348 138 F HN 0.114 nan 8.300 nan 0.000 0.467 139 E N 1.417 121.699 120.200 0.135 0.000 2.070 139 E HA 0.184 4.533 4.350 -0.000 0.000 0.282 139 E C -1.158 175.492 176.600 0.083 0.000 1.104 139 E CA -0.454 55.961 56.400 0.025 0.000 0.876 139 E CB 0.707 30.436 29.700 0.049 0.000 1.055 139 E HN 0.567 nan 8.360 nan 0.000 0.401 140 Q N 2.080 121.810 119.800 -0.117 0.000 2.296 140 Q HA 0.075 4.415 4.340 -0.000 0.000 0.263 140 Q C 0.285 176.278 176.000 -0.012 0.000 1.026 140 Q CA 0.186 55.965 55.803 -0.040 0.000 0.912 140 Q CB 1.154 29.781 28.738 -0.185 0.000 1.198 140 Q HN 0.491 nan 8.270 nan 0.000 0.407 141 T N -1.214 113.359 114.554 0.031 0.000 3.258 141 T HA 0.417 4.767 4.350 -0.000 0.000 0.259 141 T C -0.202 174.484 174.700 -0.023 0.000 0.963 141 T CA -0.436 61.663 62.100 -0.002 0.000 0.919 141 T CB -0.111 68.761 68.868 0.008 0.000 1.110 141 T HN 0.207 nan 8.240 nan 0.000 0.550 142 V N 1.588 121.475 119.914 -0.045 0.000 2.444 142 V HA 0.513 4.633 4.120 -0.000 0.000 0.294 142 V C -0.706 175.321 176.094 -0.111 0.000 1.022 142 V CA -0.872 61.377 62.300 -0.084 0.000 0.850 142 V CB 1.698 33.453 31.823 -0.113 0.000 0.992 142 V HN 0.288 nan 8.190 nan 0.000 0.426 143 Q N 3.862 123.602 119.800 -0.099 0.000 2.303 143 Q HA 0.593 4.933 4.340 -0.000 0.000 0.257 143 Q C -0.312 175.620 176.000 -0.113 0.000 0.941 143 Q CA 0.044 55.793 55.803 -0.090 0.000 0.931 143 Q CB 1.438 30.141 28.738 -0.059 0.000 1.215 143 Q HN 0.722 nan 8.270 nan 0.000 0.437 144 L N 2.046 123.197 121.223 -0.121 0.000 3.255 144 L HA 0.241 4.581 4.340 -0.000 0.000 0.293 144 L C 0.502 177.345 176.870 -0.044 0.000 1.302 144 L CA -0.139 54.627 54.840 -0.123 0.000 0.977 144 L CB 0.770 42.678 42.059 -0.251 0.000 1.390 144 L HN 0.505 nan 8.230 nan 0.000 0.588 145 D N 1.386 121.765 120.400 -0.035 0.000 2.263 145 D HA -0.168 4.471 4.640 -0.000 0.000 0.208 145 D C 1.450 177.741 176.300 -0.015 0.000 0.971 145 D CA 1.346 55.330 54.000 -0.027 0.000 0.867 145 D CB 0.405 41.191 40.800 -0.023 0.000 0.929 145 D HN 0.497 nan 8.370 nan 0.000 0.492 146 D N -1.099 119.309 120.400 0.014 0.000 2.349 146 D HA -0.039 4.601 4.640 -0.000 0.000 0.214 146 D C 0.247 176.587 176.300 0.066 0.000 1.063 146 D CA -0.027 53.997 54.000 0.040 0.000 0.847 146 D CB 0.080 40.920 40.800 0.067 0.000 0.933 146 D HN -0.070 nan 8.370 nan 0.000 0.513 147 K N 0.852 121.297 120.400 0.076 0.000 2.144 147 K HA 0.266 4.586 4.320 -0.000 0.000 0.270 147 K C 0.037 176.684 176.600 0.078 0.000 1.005 147 K CA -0.383 56.020 56.287 0.193 0.000 0.932 147 K CB 1.123 33.849 32.500 0.377 0.000 1.021 147 K HN 0.231 nan 8.250 nan 0.000 0.462 148 H N 0.399 119.626 119.070 0.262 0.000 2.489 148 H HA 0.440 4.996 4.556 -0.000 0.000 0.343 148 H C -0.817 174.796 175.328 0.476 0.000 1.086 148 H CA -0.731 55.535 56.048 0.362 0.000 1.198 148 H CB 1.829 31.765 29.762 0.291 0.000 1.490 148 H HN 0.096 nan 8.280 nan 0.000 0.504 149 V N 4.588 124.795 119.914 0.489 0.000 2.733 149 V HA 0.169 4.289 4.120 -0.000 0.000 0.306 149 V C -0.896 175.069 176.094 -0.214 0.000 1.084 149 V CA -0.850 61.532 62.300 0.137 0.000 0.905 149 V CB 2.554 34.417 31.823 0.066 0.000 1.010 149 V HN 0.570 nan 8.190 nan 0.000 0.424 150 F N 5.862 125.308 119.950 -0.841 0.000 2.436 150 F HA 0.809 5.336 4.527 -0.000 0.000 0.340 150 F C -0.881 174.589 175.800 -0.550 0.000 1.113 150 F CA -0.451 56.922 58.000 -1.045 0.000 1.022 150 F CB 1.043 39.064 39.000 -1.631 0.000 1.128 150 F HN 0.317 nan 8.300 nan 0.000 0.466 151 L N 5.507 126.263 121.223 -0.777 0.000 2.408 151 L HA 0.534 4.874 4.340 -0.000 0.000 0.268 151 L C -0.550 176.040 176.870 -0.466 0.000 0.986 151 L CA -0.872 53.748 54.840 -0.366 0.000 0.820 151 L CB 2.256 44.328 42.059 0.022 0.000 1.303 151 L HN 0.687 nan 8.230 nan 0.000 0.411 152 S N 1.265 116.826 115.700 -0.232 0.000 2.638 152 S HA 0.760 5.230 4.470 -0.000 0.000 0.298 152 S C -1.148 173.284 174.600 -0.279 0.000 1.111 152 S CA -0.609 57.484 58.200 -0.179 0.000 1.027 152 S CB 2.120 65.283 63.200 -0.061 0.000 1.064 152 S HN 0.541 nan 8.310 nan 0.000 0.525 153 Y N 0.214 120.249 120.300 -0.442 0.000 2.513 153 Y HA 0.630 5.180 4.550 -0.000 0.000 0.340 153 Y C -1.240 174.570 175.900 -0.151 0.000 1.055 153 Y CA -0.710 57.065 58.100 -0.542 0.000 1.020 153 Y CB 1.358 39.056 38.460 -1.270 0.000 1.301 153 Y HN 1.139 nan 8.280 nan 0.000 0.453 154 A N 6.285 128.684 122.820 -0.702 0.000 2.342 154 A HA 0.675 4.995 4.320 -0.000 0.000 0.323 154 A C -2.560 174.432 177.584 -0.988 0.000 1.125 154 A CA -1.915 49.769 52.037 -0.589 0.000 0.785 154 A CB 1.329 20.208 19.000 -0.203 0.000 1.221 154 A HN 0.568 nan 8.150 nan 0.000 0.463 155 P HA -0.022 nan 4.420 nan 0.000 0.241 155 P C 0.258 177.456 177.300 -0.169 0.000 1.191 155 P CA 0.687 63.600 63.100 -0.311 0.000 0.771 155 P CB 0.081 31.757 31.700 -0.041 0.000 0.929 156 N N -1.016 117.580 118.700 -0.174 0.000 2.235 156 N HA -0.002 4.738 4.740 -0.000 0.000 0.209 156 N C -0.130 175.322 175.510 -0.097 0.000 1.122 156 N CA -0.127 52.863 53.050 -0.100 0.000 0.845 156 N CB -0.750 37.694 38.487 -0.071 0.000 1.004 156 N HN -0.080 nan 8.380 nan 0.000 0.499 157 D N 1.867 122.180 120.400 -0.144 0.000 2.342 157 D HA -0.019 4.621 4.640 -0.000 0.000 0.260 157 D C 1.600 177.888 176.300 -0.020 0.000 1.278 157 D CA -0.231 53.729 54.000 -0.068 0.000 0.910 157 D CB 0.717 41.484 40.800 -0.054 0.000 1.079 157 D HN 0.283 nan 8.370 nan 0.000 0.496 158 M N 3.298 122.884 119.600 -0.025 0.000 2.374 158 M HA -0.103 4.376 4.480 -0.000 0.000 0.264 158 M C 0.907 177.194 176.300 -0.021 0.000 1.067 158 M CA 1.319 56.606 55.300 -0.023 0.000 1.103 158 M CB -0.076 32.502 32.600 -0.036 0.000 1.402 158 M HN 0.290 nan 8.290 nan 0.000 0.444 159 I N 0.645 121.181 120.570 -0.057 0.000 2.584 159 I HA 0.006 4.176 4.170 -0.000 0.000 0.255 159 I C 0.289 176.445 176.117 0.065 0.000 1.145 159 I CA 0.132 61.378 61.300 -0.090 0.000 1.462 159 I CB 0.359 38.090 38.000 -0.448 0.000 1.102 159 I HN 0.041 nan 8.210 nan 0.000 0.433 160 V N 3.108 123.112 119.914 0.150 0.000 2.313 160 V HA 0.292 4.412 4.120 -0.000 0.000 0.278 160 V C -2.300 173.960 176.094 0.277 0.000 1.017 160 V CA -1.649 60.813 62.300 0.270 0.000 0.823 160 V CB 0.709 32.765 31.823 0.389 0.000 1.010 160 V HN -0.012 nan 8.190 nan 0.000 0.443 161 P HA 0.069 nan 4.420 nan 0.000 0.269 161 P C 0.809 178.268 177.300 0.265 0.000 1.209 161 P CA 0.064 63.285 63.100 0.202 0.000 0.776 161 P CB 0.716 32.502 31.700 0.143 0.000 0.876 162 Q N 3.180 123.126 119.800 0.243 0.000 2.077 162 Q HA -0.288 4.051 4.340 -0.000 0.000 0.206 162 Q C 1.868 177.930 176.000 0.103 0.000 0.989 162 Q CA 1.982 57.896 55.803 0.185 0.000 0.853 162 Q CB -0.177 28.657 28.738 0.160 0.000 0.907 162 Q HN 0.317 nan 8.270 nan 0.000 0.418 163 K N 0.248 120.704 120.400 0.092 0.000 2.057 163 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 163 K C 2.072 178.710 176.600 0.064 0.000 1.049 163 K CA 1.561 57.882 56.287 0.057 0.000 0.931 163 K CB -0.231 32.299 32.500 0.051 0.000 0.714 163 K HN 0.236 nan 8.250 nan 0.000 0.440 164 N N 0.312 119.082 118.700 0.116 0.000 2.058 164 N HA -0.217 4.523 4.740 -0.000 0.000 0.191 164 N C 1.764 177.354 175.510 0.133 0.000 1.037 164 N CA 1.489 54.622 53.050 0.138 0.000 0.848 164 N CB -0.321 38.287 38.487 0.202 0.000 1.021 164 N HN 0.230 nan 8.380 nan 0.000 0.422 165 F N 1.546 121.497 119.950 0.002 0.000 2.161 165 F HA -0.008 4.519 4.527 -0.000 0.000 0.300 165 F C 2.325 178.041 175.800 -0.140 0.000 1.089 165 F CA 1.726 59.671 58.000 -0.093 0.000 1.282 165 F CB -0.816 38.011 39.000 -0.289 0.000 1.010 165 F HN 0.096 nan 8.300 nan 0.000 0.485 166 G N -0.354 108.367 108.800 -0.131 0.000 2.442 166 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.219 166 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.219 166 G C 1.453 176.242 174.900 -0.185 0.000 1.141 166 G CA 1.152 46.145 45.100 -0.179 0.000 0.763 166 G HN 0.317 nan 8.290 nan 0.000 0.554 167 D N -0.069 120.258 120.400 -0.122 0.000 2.117 167 D HA -0.064 4.575 4.640 -0.000 0.000 0.198 167 D C 2.438 178.648 176.300 -0.150 0.000 0.982 167 D CA 0.526 54.462 54.000 -0.106 0.000 0.828 167 D CB -0.236 40.539 40.800 -0.042 0.000 0.967 167 D HN 0.256 nan 8.370 nan 0.000 0.464 168 L N 1.493 122.606 121.223 -0.184 0.000 2.012 168 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 168 L C 1.964 178.655 176.870 -0.298 0.000 1.073 168 L CA 1.829 56.541 54.840 -0.213 0.000 0.748 168 L CB -0.296 41.633 42.059 -0.217 0.000 0.891 168 L HN -0.162 nan 8.230 nan 0.000 0.431 169 K N -0.615 119.504 120.400 -0.469 0.000 2.057 169 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 169 K C 2.014 178.475 176.600 -0.233 0.000 1.049 169 K CA 1.239 57.285 56.287 -0.403 0.000 0.931 169 K CB -0.741 31.465 32.500 -0.489 0.000 0.714 169 K HN 0.580 nan 8.250 nan 0.000 0.440 170 G N 1.733 110.408 108.800 -0.207 0.000 2.446 170 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 170 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 170 G C 1.018 175.834 174.900 -0.140 0.000 1.168 170 G CA 1.153 46.164 45.100 -0.148 0.000 0.771 170 G HN 0.200 nan 8.290 nan 0.000 0.551 171 D N 0.497 120.804 120.400 -0.155 0.000 2.104 171 D HA -0.073 4.567 4.640 -0.000 0.000 0.194 171 D C 2.661 178.882 176.300 -0.132 0.000 0.994 171 D CA 0.536 54.437 54.000 -0.165 0.000 0.830 171 D CB -0.345 40.337 40.800 -0.196 0.000 0.959 171 D HN 0.305 nan 8.370 nan 0.000 0.452 172 L N 0.643 121.802 121.223 -0.107 0.000 2.046 172 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 172 L C 2.353 179.182 176.870 -0.067 0.000 1.077 172 L CA 1.227 56.031 54.840 -0.060 0.000 0.747 172 L CB -0.322 41.718 42.059 -0.033 0.000 0.896 172 L HN 0.006 nan 8.230 nan 0.000 0.432 173 E N -0.167 119.982 120.200 -0.086 0.000 2.106 173 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 173 E C 1.693 178.249 176.600 -0.074 0.000 0.984 173 E CA 1.038 57.393 56.400 -0.074 0.000 0.806 173 E CB -0.013 29.640 29.700 -0.079 0.000 0.750 173 E HN 0.434 nan 8.360 nan 0.000 0.458 174 D N 0.132 120.479 120.400 -0.087 0.000 2.221 174 D HA -0.087 4.553 4.640 -0.000 0.000 0.204 174 D C 1.551 177.800 176.300 -0.085 0.000 0.982 174 D CA 0.862 54.811 54.000 -0.086 0.000 0.857 174 D CB -0.105 40.635 40.800 -0.101 0.000 0.934 174 D HN -0.055 nan 8.370 nan 0.000 0.475 175 S N -1.392 114.252 115.700 -0.094 0.000 2.593 175 S HA 0.285 4.755 4.470 -0.000 0.000 0.217 175 S C 1.530 176.081 174.600 -0.081 0.000 0.966 175 S CA 0.559 58.700 58.200 -0.098 0.000 0.914 175 S CB 0.733 63.855 63.200 -0.130 0.000 0.776 175 S HN 0.454 nan 8.310 nan 0.000 0.523 176 G N 0.344 109.105 108.800 -0.065 0.000 2.179 176 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 176 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 176 G C 0.252 175.125 174.900 -0.045 0.000 0.990 176 G CA -0.258 44.811 45.100 -0.052 0.000 0.646 176 G HN 0.497 nan 8.290 nan 0.000 0.517 177 C N 1.039 120.320 119.300 -0.033 0.000 2.679 177 C HA 0.513 4.973 4.460 -0.000 0.000 0.417 177 C C 0.830 175.792 174.990 -0.046 0.000 1.302 177 C CA 0.177 59.190 59.018 -0.008 0.000 1.973 177 C CB 0.811 28.592 27.740 0.068 0.000 2.715 177 C HN 0.582 nan 8.230 nan 0.000 0.628 178 Q N 1.943 121.678 119.800 -0.108 0.000 2.331 178 Q HA 0.604 4.944 4.340 -0.000 0.000 0.257 178 Q C -0.633 175.390 176.000 0.039 0.000 0.957 178 Q CA 0.350 56.088 55.803 -0.109 0.000 0.923 178 Q CB 0.675 29.179 28.738 -0.390 0.000 1.212 178 Q HN 0.544 nan 8.270 nan 0.000 0.443 179 L N 1.800 123.054 121.223 0.051 0.000 2.325 179 L HA 0.548 4.888 4.340 -0.000 0.000 0.278 179 L C -0.045 176.862 176.870 0.062 0.000 1.023 179 L CA -0.960 53.901 54.840 0.036 0.000 0.811 179 L CB 1.746 43.777 42.059 -0.048 0.000 1.249 179 L HN 0.515 nan 8.230 nan 0.000 0.431 180 E N 3.317 123.500 120.200 -0.029 0.000 2.158 180 E HA 0.444 4.794 4.350 -0.000 0.000 0.271 180 E C -1.269 175.117 176.600 -0.357 0.000 0.911 180 E CA -0.484 55.850 56.400 -0.110 0.000 0.767 180 E CB 1.102 30.738 29.700 -0.108 0.000 1.120 180 E HN 0.265 nan 8.360 nan 0.000 0.405 181 I N 5.148 125.591 120.570 -0.211 0.000 2.339 181 I HA 0.238 4.408 4.170 -0.000 0.000 0.290 181 I C -0.831 175.173 176.117 -0.189 0.000 0.994 181 I CA -0.821 60.356 61.300 -0.204 0.000 1.191 181 I CB 0.544 38.538 38.000 -0.009 0.000 1.343 181 I HN 0.641 nan 8.210 nan 0.000 0.458 182 Y N 5.557 125.603 120.300 -0.424 0.000 2.331 182 Y HA 0.351 4.901 4.550 0.000 0.000 0.338 182 Y C 0.215 176.058 175.900 -0.096 0.000 0.992 182 Y CA -0.496 57.480 58.100 -0.206 0.000 1.121 182 Y CB 1.246 39.631 38.460 -0.125 0.000 1.184 182 Y HN 0.621 nan 8.280 nan 0.000 0.469 183 E N 4.767 124.546 120.200 -0.701 0.000 2.081 183 E HA 0.333 4.683 4.350 -0.000 0.000 0.276 183 E C -0.846 175.465 176.600 -0.480 0.000 0.950 183 E CA -0.462 55.698 56.400 -0.400 0.000 0.776 183 E CB 0.678 30.236 29.700 -0.236 0.000 1.094 183 E HN 0.753 nan 8.360 nan 0.000 0.402 184 S N 2.389 118.041 115.700 -0.080 0.000 2.730 184 S HA 0.370 4.840 4.470 -0.000 0.000 0.284 184 S C 0.461 175.065 174.600 0.007 0.000 1.153 184 S CA -0.691 57.577 58.200 0.113 0.000 0.995 184 S CB 1.815 65.210 63.200 0.326 0.000 1.058 184 S HN 0.345 nan 8.310 nan 0.000 0.552 185 S N -0.289 115.427 115.700 0.026 0.000 2.603 185 S HA 0.305 4.775 4.470 -0.000 0.000 0.232 185 S C 0.214 174.798 174.600 -0.027 0.000 1.016 185 S CA -0.321 57.868 58.200 -0.019 0.000 0.976 185 S CB -0.277 62.917 63.200 -0.010 0.000 0.921 185 S HN 0.546 nan 8.310 nan 0.000 0.516 186 L N 2.257 123.467 121.223 -0.022 0.000 3.034 186 L HA 0.404 4.744 4.340 -0.000 0.000 0.245 186 L C 1.272 178.092 176.870 -0.082 0.000 1.295 186 L CA -0.047 54.767 54.840 -0.043 0.000 1.068 186 L CB -0.274 41.766 42.059 -0.031 0.000 1.426 186 L HN 0.375 nan 8.230 nan 0.000 0.531 187 G N 0.041 108.781 108.800 -0.099 0.000 2.596 187 G HA2 -0.479 3.480 3.960 -0.000 0.000 0.295 187 G HA3 -0.479 3.480 3.960 -0.000 0.000 0.295 187 G C 0.732 175.507 174.900 -0.209 0.000 1.240 187 G CA 0.784 45.816 45.100 -0.113 0.000 0.985 187 G HN 0.475 nan 8.290 nan 0.000 0.555 188 H N 1.367 120.288 119.070 -0.249 0.000 2.546 188 H HA 0.169 4.725 4.556 -0.001 0.000 0.277 188 H C 1.728 176.859 175.328 -0.328 0.000 1.004 188 H CA 1.570 57.429 56.048 -0.315 0.000 1.231 188 H CB -0.061 29.644 29.762 -0.095 0.000 1.382 188 H HN 0.577 nan 8.280 nan 0.000 0.580 189 Q N 0.841 120.523 119.800 -0.197 0.000 2.311 189 Q HA 0.077 4.417 4.340 -0.000 0.000 0.272 189 Q C -0.619 175.269 176.000 -0.187 0.000 1.012 189 Q CA -0.531 55.215 55.803 -0.096 0.000 0.891 189 Q CB 0.457 29.163 28.738 -0.053 0.000 1.201 189 Q HN 0.319 nan 8.270 nan 0.000 0.391 190 L N 4.772 125.858 121.223 -0.228 0.000 2.462 190 L HA 0.162 4.502 4.340 -0.000 0.000 0.272 190 L C -0.267 176.447 176.870 -0.260 0.000 1.166 190 L CA 0.774 55.374 54.840 -0.400 0.000 0.880 190 L CB 0.715 42.171 42.059 -1.005 0.000 1.142 190 L HN 0.786 nan 8.230 nan 0.000 0.473 191 T N 0.704 115.149 114.554 -0.182 0.000 2.925 191 T HA 0.342 4.692 4.350 -0.000 0.000 0.285 191 T C 0.729 175.312 174.700 -0.195 0.000 1.021 191 T CA -0.631 61.392 62.100 -0.128 0.000 1.042 191 T CB 1.294 70.156 68.868 -0.010 0.000 1.037 191 T HN 0.717 nan 8.240 nan 0.000 0.481 192 Q N 0.332 120.046 119.800 -0.143 0.000 2.135 192 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 192 Q C 1.820 177.733 176.000 -0.145 0.000 0.981 192 Q CA 1.867 57.583 55.803 -0.146 0.000 0.856 192 Q CB -0.125 28.557 28.738 -0.093 0.000 0.902 192 Q HN 0.769 nan 8.270 nan 0.000 0.425 193 E N 0.670 120.812 120.200 -0.097 0.000 2.107 193 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 193 E C 1.742 178.157 176.600 -0.308 0.000 0.982 193 E CA 1.371 57.718 56.400 -0.087 0.000 0.809 193 E CB -0.045 29.703 29.700 0.079 0.000 0.756 193 E HN 0.523 nan 8.360 nan 0.000 0.459 194 E N 0.588 120.586 120.200 -0.337 0.000 2.152 194 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 194 E C 1.903 178.321 176.600 -0.302 0.000 0.983 194 E CA 1.126 57.201 56.400 -0.542 0.000 0.818 194 E CB -0.181 29.441 29.700 -0.130 0.000 0.758 194 E HN 0.077 nan 8.360 nan 0.000 0.467 195 V N 1.953 121.647 119.914 -0.366 0.000 2.343 195 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 195 V C 2.514 178.491 176.094 -0.196 0.000 1.051 195 V CA 1.503 63.617 62.300 -0.310 0.000 1.036 195 V CB -0.500 31.096 31.823 -0.378 0.000 0.654 195 V HN 0.304 nan 8.190 nan 0.000 0.451 196 L N 0.092 121.205 121.223 -0.184 0.000 2.083 196 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 196 L C 2.741 179.538 176.870 -0.121 0.000 1.083 196 L CA 1.488 56.253 54.840 -0.125 0.000 0.752 196 L CB -0.850 41.158 42.059 -0.086 0.000 0.899 196 L HN 0.376 nan 8.230 nan 0.000 0.433 197 A N 0.175 122.879 122.820 -0.192 0.000 1.902 197 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 197 A C 2.539 180.024 177.584 -0.164 0.000 1.181 197 A CA 1.772 53.746 52.037 -0.105 0.000 0.623 197 A CB -0.593 18.246 19.000 -0.268 0.000 0.818 197 A HN 0.404 nan 8.150 nan 0.000 0.443 198 A N -0.290 122.216 122.820 -0.522 0.000 1.898 198 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 198 A C 2.115 179.553 177.584 -0.244 0.000 1.181 198 A CA 1.878 53.386 52.037 -0.882 0.000 0.620 198 A CB -0.463 18.021 19.000 -0.860 0.000 0.819 198 A HN 0.551 nan 8.150 nan 0.000 0.442 199 K N 0.077 120.387 120.400 -0.149 0.000 2.044 199 K HA -0.253 4.067 4.320 -0.000 0.000 0.210 199 K C 2.182 178.765 176.600 -0.028 0.000 1.049 199 K CA 2.088 58.331 56.287 -0.074 0.000 0.927 199 K CB -0.214 32.244 32.500 -0.069 0.000 0.713 199 K HN 0.450 nan 8.250 nan 0.000 0.443 200 K N -0.416 119.984 120.400 0.000 0.000 2.026 200 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 200 K C 2.024 178.679 176.600 0.092 0.000 1.048 200 K CA 1.668 57.982 56.287 0.044 0.000 0.929 200 K CB -0.400 32.143 32.500 0.071 0.000 0.713 200 K HN 0.365 nan 8.250 nan 0.000 0.439 201 W N 1.343 122.607 121.300 -0.059 0.000 2.338 201 W HA -0.246 4.413 4.660 -0.001 0.000 0.304 201 W C 1.675 178.155 176.519 -0.064 0.000 1.212 201 W CA 1.333 58.670 57.345 -0.012 0.000 1.264 201 W CB -0.429 29.064 29.460 0.056 0.000 1.142 201 W HN 0.178 nan 8.180 nan 0.000 0.512 202 L N 1.299 122.514 121.223 -0.013 0.000 2.046 202 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 202 L C 2.896 179.606 176.870 -0.267 0.000 1.077 202 L CA 2.934 57.619 54.840 -0.259 0.000 0.747 202 L CB -1.539 40.453 42.059 -0.111 0.000 0.896 202 L HN 0.270 nan 8.230 nan 0.000 0.432 203 T N -3.627 110.837 114.554 -0.150 0.000 2.803 203 T HA -0.230 4.120 4.350 -0.000 0.000 0.269 203 T C 1.627 176.233 174.700 -0.157 0.000 1.052 203 T CA 1.763 63.791 62.100 -0.119 0.000 1.136 203 T CB -0.502 68.329 68.868 -0.061 0.000 0.864 203 T HN 0.548 nan 8.240 nan 0.000 0.467 204 E N 0.438 120.513 120.200 -0.208 0.000 2.170 204 E HA 0.014 4.363 4.350 -0.000 0.000 0.191 204 E C 1.704 178.093 176.600 -0.353 0.000 0.981 204 E CA 1.342 57.607 56.400 -0.224 0.000 0.830 204 E CB 0.148 29.746 29.700 -0.170 0.000 0.775 204 E HN 0.608 nan 8.360 nan 0.000 0.470 205 T N -0.098 114.119 114.554 -0.562 0.000 3.003 205 T HA 0.099 4.449 4.350 -0.000 0.000 0.261 205 T C 0.628 175.012 174.700 -0.527 0.000 1.003 205 T CA -0.405 61.260 62.100 -0.725 0.000 0.917 205 T CB 0.649 68.747 68.868 -1.284 0.000 1.084 205 T HN -0.055 nan 8.240 nan 0.000 0.522 206 K N 0.000 120.173 120.400 -0.379 0.000 2.780 206 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 206 K CA 0.000 56.156 56.287 -0.218 0.000 0.838 206 K CB 0.000 32.422 32.500 -0.131 0.000 1.064 206 K HN 0.000 nan 8.250 nan 0.000 0.543