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 3gxr_1_D DATA FIRST_RESID 4 DATA SEQUENCE GYGDITQVET SGASSKTSRQ DKLEYDGVRA SHTMAQTDAG RMEKYKSFIN DATA SEQUENCE NVAKKHVVDP AVIAAIISRE SRAGNVIFNT TPPGWGDNYN GFGLMQVDKR DATA SEQUENCE YHEPRGAWNS EEHIDQATGI LVNFIQLIQK KFPSWSTEQQ LKGAIAAYNT DATA SEQUENCE GDGRVESYES VDSRTTGKDY SNDVVARAQW YKKNGF 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 4 G C 0.000 174.966 174.900 0.110 0.000 0.946 4 G CA 0.000 45.285 45.100 0.308 0.000 0.502 5 Y N 1.823 122.162 120.300 0.065 0.000 2.481 5 Y HA 0.433 4.982 4.550 -0.000 0.000 0.247 5 Y C 1.823 177.774 175.900 0.085 0.000 1.151 5 Y CA -0.033 58.114 58.100 0.078 0.000 1.238 5 Y CB 0.659 39.166 38.460 0.078 0.000 1.179 5 Y HN 0.557 nan 8.280 nan 0.000 0.524 6 G N -0.832 108.097 108.800 0.216 0.000 2.529 6 G HA2 0.003 3.963 3.960 -0.001 0.000 0.220 6 G HA3 0.003 3.963 3.960 -0.001 0.000 0.220 6 G C -0.617 174.356 174.900 0.123 0.000 1.976 6 G CA 0.058 45.252 45.100 0.156 0.000 0.789 6 G HN 0.049 nan 8.290 nan 0.000 0.695 7 D N 0.418 120.874 120.400 0.093 0.000 2.454 7 D HA 0.268 4.907 4.640 -0.001 0.000 0.225 7 D C 1.053 177.397 176.300 0.072 0.000 1.081 7 D CA -0.709 53.335 54.000 0.074 0.000 0.864 7 D CB 1.435 42.267 40.800 0.053 0.000 1.040 7 D HN -0.014 nan 8.370 nan 0.000 0.517 8 I N 3.379 123.997 120.570 0.079 0.000 2.315 8 I HA -0.252 3.917 4.170 -0.001 0.000 0.251 8 I C 2.228 178.383 176.117 0.064 0.000 1.125 8 I CA 1.871 63.216 61.300 0.075 0.000 1.392 8 I CB -0.254 37.794 38.000 0.079 0.000 1.065 8 I HN 0.527 nan 8.210 nan 0.000 0.424 9 T N -2.420 112.167 114.554 0.055 0.000 3.072 9 T HA -0.115 4.235 4.350 -0.001 0.000 0.266 9 T C 1.421 176.146 174.700 0.042 0.000 1.127 9 T CA 0.988 63.115 62.100 0.046 0.000 1.107 9 T CB -0.362 68.526 68.868 0.035 0.000 0.910 9 T HN 0.563 nan 8.240 nan 0.000 0.513 10 Q N 0.509 120.335 119.800 0.043 0.000 2.219 10 Q HA 0.329 4.669 4.340 -0.001 0.000 0.209 10 Q C -0.365 175.657 176.000 0.037 0.000 0.854 10 Q CA -0.277 55.547 55.803 0.034 0.000 0.960 10 Q CB 1.003 29.758 28.738 0.028 0.000 1.116 10 Q HN 0.380 nan 8.270 nan 0.000 0.500 11 V N 1.590 121.534 119.914 0.050 0.000 2.546 11 V HA 0.099 4.219 4.120 -0.001 0.000 0.284 11 V C 0.256 176.385 176.094 0.058 0.000 1.050 11 V CA -0.373 61.963 62.300 0.060 0.000 0.981 11 V CB 1.549 33.415 31.823 0.072 0.000 0.990 11 V HN 0.193 nan 8.190 nan 0.000 0.474 12 E N 2.065 122.308 120.200 0.072 0.000 2.313 12 E HA 0.458 4.808 4.350 -0.001 0.000 0.276 12 E C -0.476 176.148 176.600 0.040 0.000 1.031 12 E CA -0.091 56.346 56.400 0.062 0.000 0.857 12 E CB 1.218 30.971 29.700 0.088 0.000 1.040 12 E HN 0.791 nan 8.360 nan 0.000 0.408 13 T N 1.007 115.572 114.554 0.017 0.000 2.956 13 T HA 0.195 4.545 4.350 -0.001 0.000 0.312 13 T C -0.020 174.667 174.700 -0.021 0.000 1.151 13 T CA -0.449 61.647 62.100 -0.007 0.000 1.024 13 T CB 1.166 70.039 68.868 0.008 0.000 1.140 13 T HN 0.353 nan 8.240 nan 0.000 0.473 14 S N 2.147 117.823 115.700 -0.040 0.000 2.572 14 S HA 0.552 5.022 4.470 -0.001 0.000 0.228 14 S C 1.419 175.992 174.600 -0.046 0.000 0.963 14 S CA 0.180 58.355 58.200 -0.042 0.000 0.939 14 S CB -0.520 62.652 63.200 -0.047 0.000 0.804 14 S HN 1.772 nan 8.310 nan 0.000 0.480 15 G N 1.872 110.645 108.800 -0.046 0.000 2.578 15 G HA2 0.002 3.962 3.960 -0.001 0.000 0.275 15 G HA3 0.002 3.962 3.960 -0.001 0.000 0.275 15 G C 0.148 175.016 174.900 -0.052 0.000 1.271 15 G CA -0.424 44.645 45.100 -0.051 0.000 0.941 15 G HN 1.466 nan 8.290 nan 0.000 0.564 16 A N -0.110 122.677 122.820 -0.055 0.000 2.401 16 A HA 0.687 5.007 4.320 -0.001 0.000 0.259 16 A C 1.128 178.684 177.584 -0.047 0.000 1.103 16 A CA 1.170 53.173 52.037 -0.057 0.000 0.789 16 A CB 0.165 19.123 19.000 -0.070 0.000 1.035 16 A HN 2.448 nan 8.150 nan 0.000 0.491 17 S N 2.184 117.860 115.700 -0.040 0.000 2.584 17 S HA 0.145 4.615 4.470 -0.001 0.000 0.270 17 S C 1.317 175.892 174.600 -0.041 0.000 1.346 17 S CA 0.039 58.219 58.200 -0.033 0.000 1.018 17 S CB 0.543 63.728 63.200 -0.023 0.000 0.899 17 S HN 1.295 nan 8.310 nan 0.000 0.542 18 S N 1.941 117.619 115.700 -0.036 0.000 2.365 18 S HA -0.258 4.211 4.470 -0.001 0.000 0.225 18 S C 1.729 176.300 174.600 -0.048 0.000 1.039 18 S CA 1.439 59.612 58.200 -0.044 0.000 1.033 18 S CB -0.772 62.409 63.200 -0.032 0.000 0.887 18 S HN 0.853 nan 8.310 nan 0.000 0.447 19 K N 0.981 121.361 120.400 -0.034 0.000 2.020 19 K HA -0.199 4.120 4.320 -0.001 0.000 0.212 19 K C 2.533 179.111 176.600 -0.037 0.000 1.050 19 K CA 1.964 58.233 56.287 -0.030 0.000 0.929 19 K CB -0.664 31.826 32.500 -0.017 0.000 0.714 19 K HN 0.522 nan 8.250 nan 0.000 0.443 20 T N -0.634 113.897 114.554 -0.038 0.000 2.821 20 T HA -0.096 4.254 4.350 -0.001 0.000 0.267 20 T C 1.948 176.606 174.700 -0.071 0.000 1.046 20 T CA 1.941 64.015 62.100 -0.044 0.000 1.139 20 T CB -0.381 68.467 68.868 -0.033 0.000 0.871 20 T HN 0.435 nan 8.240 nan 0.000 0.454 21 S N 0.704 116.349 115.700 -0.093 0.000 2.447 21 S HA -0.005 4.464 4.470 -0.001 0.000 0.233 21 S C 2.190 176.702 174.600 -0.147 0.000 1.006 21 S CA 0.554 58.667 58.200 -0.145 0.000 0.957 21 S CB -0.613 62.473 63.200 -0.192 0.000 0.773 21 S HN 0.585 nan 8.310 nan 0.000 0.507 22 R N 1.646 122.083 120.500 -0.105 0.000 2.159 22 R HA -0.161 4.179 4.340 -0.001 0.000 0.237 22 R C 2.737 178.994 176.300 -0.073 0.000 1.131 22 R CA 1.617 57.665 56.100 -0.086 0.000 0.982 22 R CB -0.412 29.852 30.300 -0.060 0.000 0.868 22 R HN 0.872 nan 8.270 nan 0.000 0.453 23 Q N 0.154 119.915 119.800 -0.066 0.000 2.226 23 Q HA -0.161 4.179 4.340 -0.001 0.000 0.204 23 Q C 0.281 176.247 176.000 -0.056 0.000 0.975 23 Q CA 1.661 57.433 55.803 -0.051 0.000 0.866 23 Q CB 0.163 28.877 28.738 -0.040 0.000 0.915 23 Q HN 0.130 nan 8.270 nan 0.000 0.440 24 D N 0.531 120.882 120.400 -0.081 0.000 2.388 24 D HA 0.148 4.787 4.640 -0.001 0.000 0.221 24 D C -0.571 175.673 176.300 -0.093 0.000 1.133 24 D CA -0.010 53.941 54.000 -0.082 0.000 0.831 24 D CB 0.370 41.111 40.800 -0.098 0.000 0.962 24 D HN 0.255 nan 8.370 nan 0.000 0.502 25 K N 0.034 120.378 120.400 -0.092 0.000 3.117 25 K HA -0.174 4.146 4.320 -0.001 0.000 0.269 25 K C -0.324 176.201 176.600 -0.125 0.000 1.098 25 K CA 0.306 56.541 56.287 -0.087 0.000 0.785 25 K CB -1.664 30.802 32.500 -0.056 0.000 1.242 25 K HN 0.282 nan 8.250 nan 0.000 0.491 26 L N 1.181 122.279 121.223 -0.208 0.000 2.326 26 L HA 0.107 4.447 4.340 -0.001 0.000 0.278 26 L C 1.771 178.465 176.870 -0.293 0.000 1.092 26 L CA -0.077 54.542 54.840 -0.367 0.000 0.810 26 L CB 0.839 42.488 42.059 -0.683 0.000 1.153 26 L HN 0.287 nan 8.230 nan 0.000 0.439 27 E N 2.928 123.007 120.200 -0.202 0.000 2.445 27 E HA 0.001 4.351 4.350 -0.001 0.000 0.189 27 E C -0.708 175.934 176.600 0.071 0.000 1.069 27 E CA -0.046 56.335 56.400 -0.031 0.000 0.871 27 E CB 0.131 29.870 29.700 0.065 0.000 0.991 27 E HN 0.585 nan 8.360 nan 0.000 0.481 28 Y N -0.727 119.553 120.300 -0.034 0.000 2.644 28 Y HA 0.553 5.103 4.550 -0.000 0.000 0.338 28 Y C -0.647 175.225 175.900 -0.047 0.000 1.119 28 Y CA -1.485 56.591 58.100 -0.039 0.000 1.060 28 Y CB 0.940 39.374 38.460 -0.043 0.000 1.294 28 Y HN -0.064 nan 8.280 nan 0.000 0.472 29 D N -0.231 120.229 120.400 0.101 0.000 2.726 29 D HA 0.689 5.328 4.640 -0.001 0.000 0.241 29 D C 0.638 176.976 176.300 0.063 0.000 1.150 29 D CA -0.176 53.834 54.000 0.015 0.000 1.089 29 D CB 0.766 41.557 40.800 -0.016 0.000 1.260 29 D HN 1.319 nan 8.370 nan 0.000 0.637 30 G N -1.232 107.567 108.800 -0.001 0.000 2.593 30 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.237 30 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.237 30 G C 0.972 175.838 174.900 -0.056 0.000 1.312 30 G CA 0.498 45.583 45.100 -0.025 0.000 0.896 30 G HN 0.910 nan 8.290 nan 0.000 0.574 31 V N 1.118 120.968 119.914 -0.107 0.000 2.332 31 V HA -0.239 3.881 4.120 -0.001 0.000 0.248 31 V C 3.057 178.942 176.094 -0.349 0.000 1.055 31 V CA 3.106 65.263 62.300 -0.239 0.000 1.038 31 V CB -0.757 30.895 31.823 -0.285 0.000 0.651 31 V HN 0.664 nan 8.190 nan 0.000 0.450 32 R N 0.277 120.658 120.500 -0.198 0.000 2.105 32 R HA -0.141 4.199 4.340 -0.001 0.000 0.239 32 R C 2.411 178.788 176.300 0.129 0.000 1.135 32 R CA 1.542 57.582 56.100 -0.100 0.000 0.967 32 R CB -0.595 29.627 30.300 -0.129 0.000 0.861 32 R HN 0.559 nan 8.270 nan 0.000 0.442 33 A N 0.584 123.512 122.820 0.180 0.000 1.929 33 A HA -0.082 4.237 4.320 -0.001 0.000 0.216 33 A C 2.239 179.797 177.584 -0.043 0.000 1.176 33 A CA 1.326 53.397 52.037 0.056 0.000 0.628 33 A CB -0.292 18.656 19.000 -0.086 0.000 0.816 33 A HN 0.190 nan 8.150 nan 0.000 0.444 34 S N -0.689 114.982 115.700 -0.048 0.000 2.359 34 S HA -0.187 4.283 4.470 -0.001 0.000 0.224 34 S C 1.779 176.352 174.600 -0.045 0.000 1.035 34 S CA 1.488 59.661 58.200 -0.045 0.000 1.018 34 S CB -0.644 62.554 63.200 -0.004 0.000 0.876 34 S HN 0.782 nan 8.310 nan 0.000 0.448 35 H N 0.442 119.399 119.070 -0.189 0.000 2.321 35 H HA -0.070 4.486 4.556 -0.001 0.000 0.300 35 H C 2.447 177.415 175.328 -0.600 0.000 1.087 35 H CA 1.422 57.233 56.048 -0.394 0.000 1.319 35 H CB -0.291 29.400 29.762 -0.119 0.000 1.379 35 H HN 0.314 nan 8.280 nan 0.000 0.501 36 T N 1.074 115.536 114.554 -0.152 0.000 2.635 36 T HA -0.215 4.135 4.350 -0.001 0.000 0.267 36 T C 2.144 176.680 174.700 -0.274 0.000 1.040 36 T CA 1.537 63.535 62.100 -0.170 0.000 1.156 36 T CB -0.245 68.635 68.868 0.019 0.000 0.863 36 T HN 0.277 nan 8.240 nan 0.000 0.430 37 M N 0.742 120.204 119.600 -0.231 0.000 2.159 37 M HA -0.023 4.457 4.480 -0.001 0.000 0.263 37 M C 2.797 178.925 176.300 -0.286 0.000 1.063 37 M CA 1.439 56.614 55.300 -0.208 0.000 1.110 37 M CB -0.446 32.066 32.600 -0.146 0.000 1.374 37 M HN 0.302 nan 8.290 nan 0.000 0.411 38 A N -0.051 122.490 122.820 -0.465 0.000 1.902 38 A HA -0.252 4.068 4.320 -0.001 0.000 0.217 38 A C 2.058 179.141 177.584 -0.836 0.000 1.181 38 A CA 1.918 53.556 52.037 -0.665 0.000 0.623 38 A CB -0.895 17.479 19.000 -1.044 0.000 0.818 38 A HN 0.593 nan 8.150 nan 0.000 0.443 39 Q N -0.816 118.235 119.800 -1.248 0.000 2.084 39 Q HA -0.175 4.165 4.340 -0.001 0.000 0.202 39 Q C 1.982 177.805 176.000 -0.294 0.000 0.978 39 Q CA 2.044 57.266 55.803 -0.969 0.000 0.844 39 Q CB -0.353 27.912 28.738 -0.790 0.000 0.898 39 Q HN 0.582 nan 8.270 nan 0.000 0.426 40 T N 1.333 115.746 114.554 -0.234 0.000 2.737 40 T HA -0.140 4.210 4.350 -0.001 0.000 0.269 40 T C 0.728 175.414 174.700 -0.024 0.000 1.040 40 T CA 1.601 63.645 62.100 -0.093 0.000 1.142 40 T CB -0.188 68.626 68.868 -0.090 0.000 0.861 40 T HN 0.377 nan 8.240 nan 0.000 0.456 41 D N 0.419 120.815 120.400 -0.006 0.000 2.339 41 D HA 0.307 4.946 4.640 -0.001 0.000 0.217 41 D C 1.925 178.332 176.300 0.179 0.000 1.050 41 D CA 0.210 54.267 54.000 0.094 0.000 0.856 41 D CB -0.105 40.771 40.800 0.126 0.000 0.922 41 D HN 0.375 nan 8.370 nan 0.000 0.518 42 A N 0.746 123.700 122.820 0.223 0.000 1.929 42 A HA 0.055 4.375 4.320 -0.001 0.000 0.216 42 A C 2.292 180.023 177.584 0.245 0.000 1.176 42 A CA 1.644 53.921 52.037 0.400 0.000 0.628 42 A CB -0.791 18.548 19.000 0.565 0.000 0.816 42 A HN 0.281 nan 8.150 nan 0.000 0.444 43 G N -0.572 108.319 108.800 0.151 0.000 2.421 43 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.216 43 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.216 43 G C 1.756 176.675 174.900 0.033 0.000 1.171 43 G CA 1.003 46.152 45.100 0.081 0.000 0.775 43 G HN 0.508 nan 8.290 nan 0.000 0.543 44 R N -0.880 119.641 120.500 0.035 0.000 2.096 44 R HA 0.046 4.386 4.340 -0.001 0.000 0.235 44 R C 2.451 178.740 176.300 -0.020 0.000 1.127 44 R CA 1.402 57.500 56.100 -0.004 0.000 0.968 44 R CB -0.268 30.066 30.300 0.058 0.000 0.861 44 R HN 0.368 nan 8.270 nan 0.000 0.440 45 M N 0.769 120.415 119.600 0.077 0.000 2.358 45 M HA -0.117 4.363 4.480 -0.001 0.000 0.264 45 M C 1.427 177.775 176.300 0.081 0.000 1.064 45 M CA 1.534 56.899 55.300 0.108 0.000 1.093 45 M CB 0.104 32.710 32.600 0.011 0.000 1.401 45 M HN 0.009 nan 8.290 nan 0.000 0.440 46 E N 0.941 121.159 120.200 0.031 0.000 2.118 46 E HA -0.222 4.128 4.350 -0.001 0.000 0.195 46 E C 1.732 178.243 176.600 -0.149 0.000 0.992 46 E CA 1.529 57.925 56.400 -0.006 0.000 0.804 46 E CB -0.413 29.269 29.700 -0.031 0.000 0.741 46 E HN 0.723 nan 8.360 nan 0.000 0.458 47 K N -0.554 119.642 120.400 -0.339 0.000 2.439 47 K HA -0.099 4.220 4.320 -0.001 0.000 0.197 47 K C 1.019 177.246 176.600 -0.622 0.000 1.041 47 K CA 0.854 56.830 56.287 -0.519 0.000 0.970 47 K CB -0.154 31.944 32.500 -0.670 0.000 0.773 47 K HN 0.126 nan 8.250 nan 0.000 0.479 48 Y N 1.677 121.884 120.300 -0.156 0.000 2.457 48 Y HA 0.215 4.765 4.550 -0.001 0.000 0.263 48 Y C 2.094 177.951 175.900 -0.071 0.000 1.164 48 Y CA -0.609 57.380 58.100 -0.184 0.000 1.274 48 Y CB 0.172 38.602 38.460 -0.049 0.000 1.097 48 Y HN 0.029 nan 8.280 nan 0.000 0.523 49 K N 0.142 120.585 120.400 0.071 0.000 2.063 49 K HA -0.222 4.097 4.320 -0.001 0.000 0.208 49 K C 2.467 179.107 176.600 0.066 0.000 1.048 49 K CA 1.642 58.005 56.287 0.126 0.000 0.928 49 K CB -0.180 32.280 32.500 -0.067 0.000 0.713 49 K HN 0.210 nan 8.250 nan 0.000 0.442 50 S N -0.245 115.436 115.700 -0.031 0.000 2.359 50 S HA -0.138 4.332 4.470 -0.001 0.000 0.224 50 S C 1.803 176.529 174.600 0.210 0.000 1.035 50 S CA 1.160 59.376 58.200 0.027 0.000 1.018 50 S CB -0.368 62.810 63.200 -0.036 0.000 0.876 50 S HN 0.339 nan 8.310 nan 0.000 0.448 51 F N 1.757 121.754 119.950 0.077 0.000 2.069 51 F HA 0.002 4.528 4.527 -0.001 0.000 0.298 51 F C 2.264 178.106 175.800 0.070 0.000 1.113 51 F CA 0.307 58.349 58.000 0.070 0.000 1.214 51 F CB -1.366 37.683 39.000 0.081 0.000 0.978 51 F HN 0.229 nan 8.300 nan 0.000 0.474 52 I N 0.060 120.817 120.570 0.311 0.000 2.151 52 I HA -0.371 3.799 4.170 -0.001 0.000 0.243 52 I C 2.236 178.462 176.117 0.182 0.000 1.080 52 I CA 1.459 62.887 61.300 0.213 0.000 1.339 52 I CB -0.512 37.635 38.000 0.245 0.000 1.039 52 I HN 0.126 nan 8.210 nan 0.000 0.409 53 N N 0.879 119.683 118.700 0.173 0.000 2.142 53 N HA -0.138 4.602 4.740 -0.001 0.000 0.186 53 N C 1.577 177.151 175.510 0.105 0.000 1.023 53 N CA 1.139 54.261 53.050 0.120 0.000 0.852 53 N CB -0.546 37.982 38.487 0.068 0.000 0.998 53 N HN 0.343 nan 8.380 nan 0.000 0.424 54 N N 0.591 119.363 118.700 0.120 0.000 2.084 54 N HA -0.089 4.650 4.740 -0.001 0.000 0.190 54 N C 1.854 177.415 175.510 0.084 0.000 1.030 54 N CA 0.691 53.797 53.050 0.093 0.000 0.849 54 N CB -0.621 37.928 38.487 0.103 0.000 1.012 54 N HN 0.038 nan 8.380 nan 0.000 0.423 55 V N 1.436 121.416 119.914 0.110 0.000 2.427 55 V HA -0.139 3.981 4.120 -0.001 0.000 0.248 55 V C 2.367 178.569 176.094 0.181 0.000 1.051 55 V CA 1.596 63.981 62.300 0.142 0.000 1.048 55 V CB -0.945 30.951 31.823 0.123 0.000 0.666 55 V HN 0.290 nan 8.190 nan 0.000 0.456 56 A N 0.060 122.964 122.820 0.140 0.000 1.858 56 A HA -0.230 4.089 4.320 -0.001 0.000 0.216 56 A C 2.304 179.959 177.584 0.118 0.000 1.190 56 A CA 1.971 54.090 52.037 0.137 0.000 0.617 56 A CB -0.439 18.633 19.000 0.120 0.000 0.827 56 A HN 0.519 nan 8.150 nan 0.000 0.443 57 K N -0.268 120.180 120.400 0.081 0.000 2.032 57 K HA -0.195 4.125 4.320 -0.001 0.000 0.209 57 K C 2.236 178.849 176.600 0.021 0.000 1.048 57 K CA 1.692 58.007 56.287 0.046 0.000 0.927 57 K CB -0.200 32.319 32.500 0.031 0.000 0.712 57 K HN 0.529 nan 8.250 nan 0.000 0.441 58 K N 0.559 120.960 120.400 0.001 0.000 2.020 58 K HA -0.212 4.108 4.320 -0.001 0.000 0.212 58 K C 1.734 178.233 176.600 -0.167 0.000 1.050 58 K CA 1.654 57.874 56.287 -0.112 0.000 0.929 58 K CB -0.054 32.336 32.500 -0.185 0.000 0.714 58 K HN 0.332 nan 8.250 nan 0.000 0.443 59 H N -0.724 118.381 119.070 0.058 0.000 2.553 59 H HA 0.084 4.640 4.556 -0.001 0.000 0.265 59 H C 0.253 175.668 175.328 0.146 0.000 0.964 59 H CA 0.919 57.028 56.048 0.102 0.000 1.156 59 H CB 0.529 30.352 29.762 0.102 0.000 1.411 59 H HN 0.041 nan 8.280 nan 0.000 0.558 60 V N 0.739 120.754 119.914 0.168 0.000 5.658 60 V HA -0.213 3.907 4.120 -0.001 0.000 0.312 60 V C 0.137 176.347 176.094 0.193 0.000 0.480 60 V CA 0.282 62.639 62.300 0.096 0.000 0.684 60 V CB -2.920 28.872 31.823 -0.051 0.000 0.426 60 V HN 0.021 nan 8.190 nan 0.000 1.241 61 V N 0.291 120.343 119.914 0.230 0.000 2.667 61 V HA 0.480 4.600 4.120 -0.001 0.000 0.308 61 V C 0.426 176.611 176.094 0.152 0.000 1.048 61 V CA -0.447 61.994 62.300 0.235 0.000 0.928 61 V CB 2.034 33.963 31.823 0.177 0.000 1.004 61 V HN 0.570 nan 8.190 nan 0.000 0.444 62 D N 5.291 125.773 120.400 0.135 0.000 2.417 62 D HA 0.106 4.746 4.640 -0.001 0.000 0.250 62 D C -1.466 174.898 176.300 0.106 0.000 1.166 62 D CA -1.379 52.688 54.000 0.111 0.000 0.881 62 D CB 2.041 42.903 40.800 0.105 0.000 1.164 62 D HN 0.222 nan 8.370 nan 0.000 0.467 63 P HA -0.182 nan 4.420 nan 0.000 0.217 63 P C 0.930 178.297 177.300 0.111 0.000 1.148 63 P CA 1.335 64.536 63.100 0.168 0.000 0.834 63 P CB 0.092 31.954 31.700 0.269 0.000 0.783 64 A N -0.550 122.350 122.820 0.134 0.000 1.969 64 A HA -0.105 4.215 4.320 -0.001 0.000 0.218 64 A C 2.380 179.975 177.584 0.019 0.000 1.169 64 A CA 1.536 53.618 52.037 0.075 0.000 0.635 64 A CB -1.555 17.555 19.000 0.183 0.000 0.810 64 A HN 0.077 nan 8.150 nan 0.000 0.445 65 V N 0.327 120.259 119.914 0.029 0.000 2.358 65 V HA -0.264 3.856 4.120 -0.001 0.000 0.246 65 V C 2.404 178.457 176.094 -0.069 0.000 1.047 65 V CA 1.996 64.295 62.300 -0.001 0.000 1.035 65 V CB -0.695 31.138 31.823 0.016 0.000 0.658 65 V HN 0.579 nan 8.190 nan 0.000 0.452 66 I N 0.567 121.089 120.570 -0.080 0.000 2.179 66 I HA -0.224 3.946 4.170 -0.001 0.000 0.242 66 I C 2.764 178.767 176.117 -0.189 0.000 1.088 66 I CA 1.470 62.697 61.300 -0.123 0.000 1.357 66 I CB -0.758 37.202 38.000 -0.067 0.000 1.051 66 I HN 0.284 nan 8.210 nan 0.000 0.409 67 A N 1.076 123.702 122.820 -0.324 0.000 1.892 67 A HA -0.277 4.042 4.320 -0.001 0.000 0.218 67 A C 2.558 179.947 177.584 -0.326 0.000 1.188 67 A CA 2.341 54.019 52.037 -0.598 0.000 0.631 67 A CB -0.972 17.174 19.000 -1.424 0.000 0.822 67 A HN 0.473 nan 8.150 nan 0.000 0.447 68 A N -0.277 122.501 122.820 -0.071 0.000 1.902 68 A HA -0.101 4.219 4.320 -0.001 0.000 0.217 68 A C 2.138 179.710 177.584 -0.021 0.000 1.181 68 A CA 1.610 53.714 52.037 0.111 0.000 0.623 68 A CB -0.621 18.429 19.000 0.084 0.000 0.818 68 A HN 0.533 nan 8.150 nan 0.000 0.443 69 I N -0.476 120.039 120.570 -0.092 0.000 2.179 69 I HA -0.251 3.918 4.170 -0.001 0.000 0.242 69 I C 2.297 178.389 176.117 -0.041 0.000 1.088 69 I CA 1.294 62.532 61.300 -0.104 0.000 1.357 69 I CB -0.373 37.494 38.000 -0.221 0.000 1.051 69 I HN 0.287 nan 8.210 nan 0.000 0.409 70 I N 0.111 120.641 120.570 -0.065 0.000 2.151 70 I HA -0.376 3.793 4.170 -0.001 0.000 0.243 70 I C 2.814 178.940 176.117 0.014 0.000 1.080 70 I CA 1.730 63.012 61.300 -0.029 0.000 1.339 70 I CB -0.386 37.565 38.000 -0.081 0.000 1.039 70 I HN 0.252 nan 8.210 nan 0.000 0.409 71 S N 0.591 116.304 115.700 0.021 0.000 2.348 71 S HA -0.262 4.207 4.470 -0.001 0.000 0.221 71 S C 2.229 176.850 174.600 0.034 0.000 1.033 71 S CA 1.834 60.078 58.200 0.073 0.000 1.010 71 S CB -0.208 63.106 63.200 0.191 0.000 0.891 71 S HN 0.312 nan 8.310 nan 0.000 0.442 72 R N 1.199 121.697 120.500 -0.003 0.000 2.092 72 R HA 0.039 4.378 4.340 -0.001 0.000 0.231 72 R C 2.136 178.460 176.300 0.040 0.000 1.119 72 R CA 1.857 57.936 56.100 -0.036 0.000 0.970 72 R CB -0.596 29.598 30.300 -0.177 0.000 0.864 72 R HN 0.381 nan 8.270 nan 0.000 0.440 73 E N -0.347 119.904 120.200 0.084 0.000 2.076 73 E HA -0.030 4.319 4.350 -0.001 0.000 0.190 73 E C 0.947 177.601 176.600 0.090 0.000 0.979 73 E CA 1.610 58.093 56.400 0.138 0.000 0.807 73 E CB 0.190 30.004 29.700 0.191 0.000 0.761 73 E HN 0.495 nan 8.360 nan 0.000 0.454 74 S N -0.738 115.005 115.700 0.072 0.000 3.053 74 S HA 0.180 4.650 4.470 -0.001 0.000 0.255 74 S C 0.013 174.660 174.600 0.080 0.000 0.976 74 S CA -0.582 57.655 58.200 0.063 0.000 1.159 74 S CB 0.498 63.734 63.200 0.061 0.000 1.110 74 S HN -0.023 nan 8.310 nan 0.000 0.633 75 R N 1.439 121.981 120.500 0.070 0.000 3.322 75 R HA -0.201 4.139 4.340 -0.001 0.000 0.253 75 R C 0.858 177.230 176.300 0.120 0.000 0.987 75 R CA 0.782 56.929 56.100 0.079 0.000 0.666 75 R CB -3.196 27.144 30.300 0.066 0.000 1.072 75 R HN 1.731 nan 8.270 nan 0.000 0.447 76 A N -2.089 120.809 122.820 0.129 0.000 2.783 76 A HA -0.082 4.238 4.320 -0.001 0.000 0.292 76 A C 1.692 179.455 177.584 0.298 0.000 1.495 76 A CA 2.078 54.233 52.037 0.197 0.000 0.787 76 A CB -1.668 17.458 19.000 0.209 0.000 1.017 76 A HN 2.196 nan 8.150 nan 0.000 0.516 77 G N -1.353 107.610 108.800 0.272 0.000 2.258 77 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.233 77 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.233 77 G C 0.852 175.949 174.900 0.329 0.000 1.006 77 G CA 0.917 46.266 45.100 0.413 0.000 0.620 77 G HN 1.457 nan 8.290 nan 0.000 0.511 78 N N 0.749 119.601 118.700 0.253 0.000 2.205 78 N HA -0.066 4.674 4.740 -0.001 0.000 0.186 78 N C 2.373 178.056 175.510 0.287 0.000 1.015 78 N CA 2.737 55.949 53.050 0.271 0.000 0.862 78 N CB -0.123 38.456 38.487 0.153 0.000 0.986 78 N HN 1.143 nan 8.380 nan 0.000 0.429 79 V N -1.341 118.657 119.914 0.140 0.000 3.647 79 V HA 0.209 4.329 4.120 -0.001 0.000 0.279 79 V C 1.371 177.424 176.094 -0.069 0.000 1.314 79 V CA 0.520 62.843 62.300 0.038 0.000 1.125 79 V CB -0.630 31.201 31.823 0.013 0.000 0.907 79 V HN 0.375 nan 8.190 nan 0.000 0.434 80 I N -3.470 117.040 120.570 -0.100 0.000 4.227 80 I HA 0.362 4.531 4.170 -0.001 0.000 0.334 80 I C 1.937 177.709 176.117 -0.574 0.000 1.341 80 I CA 0.004 61.116 61.300 -0.314 0.000 1.123 80 I CB -0.059 37.734 38.000 -0.345 0.000 1.097 80 I HN 0.195 nan 8.210 nan 0.000 0.399 81 F N 1.196 120.854 119.950 -0.486 0.000 2.407 81 F HA 0.231 4.758 4.527 -0.000 0.000 0.299 81 F C 1.489 177.109 175.800 -0.301 0.000 1.097 81 F CA 0.713 58.368 58.000 -0.576 0.000 1.422 81 F CB -0.672 38.293 39.000 -0.058 0.000 1.067 81 F HN -0.019 nan 8.300 nan 0.000 0.539 82 N N 0.644 118.624 118.700 -1.199 0.000 2.214 82 N HA 0.051 4.791 4.740 -0.001 0.000 0.214 82 N C 0.109 175.366 175.510 -0.421 0.000 1.132 82 N CA 0.601 53.111 53.050 -0.899 0.000 0.856 82 N CB 0.056 37.851 38.487 -1.153 0.000 1.020 82 N HN 0.466 nan 8.380 nan 0.000 0.509 83 T N -1.652 112.705 114.554 -0.329 0.000 2.788 83 T HA 0.289 4.639 4.350 -0.001 0.000 0.287 83 T C 0.464 175.153 174.700 -0.019 0.000 1.007 83 T CA -0.417 61.611 62.100 -0.119 0.000 1.005 83 T CB 1.444 70.295 68.868 -0.029 0.000 1.012 83 T HN 0.116 nan 8.240 nan 0.000 0.530 84 T N 0.790 115.395 114.554 0.085 0.000 2.864 84 T HA 0.574 4.923 4.350 -0.001 0.000 0.299 84 T C -2.543 172.211 174.700 0.091 0.000 1.011 84 T CA -1.419 60.726 62.100 0.075 0.000 0.975 84 T CB 0.934 69.816 68.868 0.022 0.000 0.962 84 T HN 0.701 nan 8.240 nan 0.000 0.448 85 P HA 0.487 nan 4.420 nan 0.000 0.276 85 P C -2.938 174.542 177.300 0.300 0.000 1.261 85 P CA -1.862 61.345 63.100 0.178 0.000 0.800 85 P CB -0.327 31.493 31.700 0.199 0.000 1.066 86 P HA 0.180 nan 4.420 nan 0.000 0.271 86 P C 0.788 177.876 177.300 -0.353 0.000 1.218 86 P CA 0.863 63.853 63.100 -0.183 0.000 0.780 86 P CB 0.092 31.641 31.700 -0.252 0.000 0.901 87 G N -0.338 107.983 108.800 -0.799 0.000 2.157 87 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.239 87 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.239 87 G C -0.667 173.846 174.900 -0.644 0.000 0.982 87 G CA -0.702 43.848 45.100 -0.917 0.000 0.650 87 G HN 0.368 nan 8.290 nan 0.000 0.527 88 W N 0.350 121.551 121.300 -0.166 0.000 2.417 88 W HA 0.645 5.304 4.660 -0.000 0.000 0.317 88 W C 0.676 177.105 176.519 -0.150 0.000 1.121 88 W CA 0.392 57.723 57.345 -0.023 0.000 1.208 88 W CB 1.931 31.493 29.460 0.170 0.000 1.253 88 W HN 0.486 nan 8.180 nan 0.000 0.533 89 G N 0.957 109.841 108.800 0.139 0.000 2.949 89 G HA2 0.398 4.358 3.960 -0.001 0.000 0.285 89 G HA3 0.398 4.358 3.960 -0.001 0.000 0.285 89 G C -0.756 174.172 174.900 0.045 0.000 1.395 89 G CA -0.713 44.394 45.100 0.013 0.000 0.901 89 G HN 0.330 nan 8.290 nan 0.000 0.519 90 D N -0.785 119.613 120.400 -0.003 0.000 2.697 90 D HA -0.208 4.432 4.640 -0.001 0.000 0.238 90 D C 0.694 176.993 176.300 -0.001 0.000 1.152 90 D CA 1.405 55.418 54.000 0.023 0.000 0.666 90 D CB -1.002 39.850 40.800 0.086 0.000 1.037 90 D HN 0.819 nan 8.370 nan 0.000 0.423 91 N N 0.416 119.041 118.700 -0.125 0.000 2.705 91 N HA -0.314 4.426 4.740 -0.001 0.000 0.255 91 N C -0.359 175.122 175.510 -0.048 0.000 1.008 91 N CA 1.686 54.635 53.050 -0.169 0.000 0.742 91 N CB -1.659 36.821 38.487 -0.012 0.000 0.906 91 N HN 0.582 nan 8.380 nan 0.000 0.541 92 Y N -3.525 116.850 120.300 0.124 0.000 3.825 92 Y HA -0.374 4.176 4.550 -0.000 0.000 0.221 92 Y C 1.182 177.191 175.900 0.182 0.000 1.195 92 Y CA 1.087 59.231 58.100 0.074 0.000 1.699 92 Y CB -2.239 36.019 38.460 -0.336 0.000 1.531 92 Y HN 0.545 nan 8.280 nan 0.000 0.640 93 N N -0.573 118.356 118.700 0.381 0.000 2.414 93 N HA 0.206 4.946 4.740 -0.001 0.000 0.177 93 N C 1.137 176.938 175.510 0.484 0.000 1.062 93 N CA 0.486 53.762 53.050 0.377 0.000 0.890 93 N CB 0.483 39.096 38.487 0.210 0.000 1.070 93 N HN 0.380 nan 8.380 nan 0.000 0.454 94 G N 0.035 109.090 108.800 0.425 0.000 2.372 94 G HA2 0.487 4.446 3.960 -0.001 0.000 0.323 94 G HA3 0.487 4.446 3.960 -0.001 0.000 0.323 94 G C -1.625 173.313 174.900 0.063 0.000 1.152 94 G CA -0.323 44.928 45.100 0.251 0.000 0.906 94 G HN 0.072 nan 8.290 nan 0.000 0.460 95 F N 2.722 122.487 119.950 -0.309 0.000 2.495 95 F HA 0.702 5.229 4.527 -0.001 0.000 0.327 95 F C 0.585 176.107 175.800 -0.464 0.000 1.103 95 F CA 0.542 58.069 58.000 -0.788 0.000 0.949 95 F CB 1.698 40.077 39.000 -1.036 0.000 1.142 95 F HN 1.195 nan 8.300 nan 0.000 0.457 96 G N 4.700 112.605 108.800 -1.491 0.000 2.796 96 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.571 96 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.571 96 G C 0.446 175.039 174.900 -0.512 0.000 1.370 96 G CA -0.400 43.830 45.100 -1.450 0.000 0.856 96 G HN 0.950 nan 8.290 nan 0.000 0.538 97 L N -0.570 120.502 121.223 -0.251 0.000 2.103 97 L HA -0.155 4.185 4.340 -0.001 0.000 0.215 97 L C 2.752 179.714 176.870 0.152 0.000 1.080 97 L CA 2.488 57.357 54.840 0.049 0.000 0.764 97 L CB -0.279 41.741 42.059 -0.064 0.000 0.890 97 L HN 0.604 nan 8.230 nan 0.000 0.435 98 M N -1.529 118.303 119.600 0.387 0.000 2.405 98 M HA 0.113 4.593 4.480 -0.001 0.000 0.292 98 M C -0.269 176.229 176.300 0.329 0.000 1.111 98 M CA -0.058 55.407 55.300 0.275 0.000 0.979 98 M CB 0.906 33.580 32.600 0.123 0.000 1.426 98 M HN 0.057 nan 8.290 nan 0.000 0.509 99 Q N 0.641 120.577 119.800 0.227 0.000 2.443 99 Q HA -0.134 4.205 4.340 -0.001 0.000 0.337 99 Q C -0.650 175.465 176.000 0.192 0.000 1.401 99 Q CA 0.432 56.325 55.803 0.150 0.000 0.943 99 Q CB -1.946 26.875 28.738 0.137 0.000 1.177 99 Q HN 0.316 nan 8.270 nan 0.000 0.394 100 V N 1.373 121.439 119.914 0.254 0.000 2.655 100 V HA -0.018 4.101 4.120 -0.001 0.000 0.300 100 V C 0.955 177.198 176.094 0.248 0.000 1.044 100 V CA 0.255 62.677 62.300 0.203 0.000 1.095 100 V CB 1.097 33.071 31.823 0.251 0.000 0.952 100 V HN 0.300 nan 8.190 nan 0.000 0.485 101 D N 4.761 125.341 120.400 0.300 0.000 2.339 101 D HA 0.094 4.733 4.640 -0.001 0.000 0.241 101 D C 1.173 177.694 176.300 0.369 0.000 1.183 101 D CA -0.414 53.798 54.000 0.354 0.000 0.859 101 D CB 1.154 42.192 40.800 0.396 0.000 1.067 101 D HN 0.716 nan 8.370 nan 0.000 0.484 102 K N 3.293 123.886 120.400 0.322 0.000 2.360 102 K HA -0.098 4.222 4.320 -0.001 0.000 0.201 102 K C 1.242 177.897 176.600 0.092 0.000 1.046 102 K CA 0.657 57.099 56.287 0.258 0.000 0.945 102 K CB 0.213 32.924 32.500 0.351 0.000 0.750 102 K HN 0.243 nan 8.250 nan 0.000 0.464 103 R N -0.442 120.053 120.500 -0.009 0.000 2.193 103 R HA -0.028 4.311 4.340 -0.001 0.000 0.213 103 R C 0.924 176.909 176.300 -0.526 0.000 1.055 103 R CA 1.186 57.091 56.100 -0.324 0.000 0.995 103 R CB -0.070 29.906 30.300 -0.541 0.000 0.893 103 R HN 0.342 nan 8.270 nan 0.000 0.459 104 Y N -1.584 118.661 120.300 -0.092 0.000 2.483 104 Y HA 0.246 4.796 4.550 -0.000 0.000 0.258 104 Y C 0.431 175.983 175.900 -0.579 0.000 1.083 104 Y CA -0.119 57.773 58.100 -0.346 0.000 1.283 104 Y CB 0.655 38.845 38.460 -0.449 0.000 1.178 104 Y HN -0.047 nan 8.280 nan 0.000 0.515 105 H N 0.050 119.217 119.070 0.161 0.000 2.806 105 H HA 0.212 4.767 4.556 -0.001 0.000 0.367 105 H C -0.993 174.387 175.328 0.087 0.000 1.136 105 H CA -1.008 55.104 56.048 0.107 0.000 1.178 105 H CB 2.009 31.834 29.762 0.105 0.000 1.718 105 H HN 0.088 nan 8.280 nan 0.000 0.540 106 E N 4.278 124.577 120.200 0.165 0.000 2.217 106 E HA 0.121 4.471 4.350 -0.001 0.000 0.279 106 E C -2.264 174.397 176.600 0.102 0.000 1.068 106 E CA -1.757 54.705 56.400 0.102 0.000 0.882 106 E CB 0.628 30.364 29.700 0.060 0.000 1.039 106 E HN 0.260 nan 8.360 nan 0.000 0.418 107 P HA 0.090 nan 4.420 nan 0.000 0.276 107 P C -1.013 176.224 177.300 -0.104 0.000 1.264 107 P CA 0.225 63.315 63.100 -0.017 0.000 0.769 107 P CB 0.462 32.001 31.700 -0.269 0.000 0.840 108 R N 1.994 122.534 120.500 0.067 0.000 2.720 108 R HA 0.742 5.082 4.340 -0.001 0.000 0.272 108 R C 0.453 176.865 176.300 0.187 0.000 0.991 108 R CA -0.504 55.641 56.100 0.075 0.000 1.010 108 R CB 1.245 31.595 30.300 0.083 0.000 1.141 108 R HN 0.693 nan 8.270 nan 0.000 0.494 109 G N 0.212 109.093 108.800 0.136 0.000 2.781 109 G HA2 -0.046 3.914 3.960 -0.001 0.000 0.683 109 G HA3 -0.046 3.914 3.960 -0.001 0.000 0.683 109 G C -0.499 174.560 174.900 0.265 0.000 1.390 109 G CA -0.492 44.705 45.100 0.162 0.000 0.850 109 G HN 0.806 nan 8.290 nan 0.000 0.557 110 A N 0.768 123.698 122.820 0.184 0.000 2.425 110 A HA 0.488 4.808 4.320 -0.001 0.000 0.242 110 A C 1.471 179.131 177.584 0.126 0.000 1.077 110 A CA 0.904 53.064 52.037 0.204 0.000 0.781 110 A CB -0.014 19.010 19.000 0.041 0.000 1.020 110 A HN 2.007 nan 8.150 nan 0.000 0.494 111 W N 1.859 123.149 121.300 -0.017 0.000 2.392 111 W HA -0.148 4.512 4.660 -0.000 0.000 0.279 111 W C 0.115 176.322 176.519 -0.520 0.000 1.225 111 W CA 1.221 58.125 57.345 -0.734 0.000 1.233 111 W CB -0.612 28.365 29.460 -0.805 0.000 1.122 111 W HN 0.795 nan 8.180 nan 0.000 0.561 112 N N 1.263 119.324 118.700 -1.065 0.000 2.338 112 N HA 0.041 4.781 4.740 -0.001 0.000 0.251 112 N C -0.229 175.110 175.510 -0.285 0.000 1.199 112 N CA 0.146 52.626 53.050 -0.949 0.000 0.879 112 N CB -0.413 37.215 38.487 -1.431 0.000 1.159 112 N HN 0.046 nan 8.380 nan 0.000 0.514 113 S N -1.132 114.467 115.700 -0.167 0.000 2.646 113 S HA 0.223 4.693 4.470 -0.001 0.000 0.276 113 S C 0.985 175.420 174.600 -0.276 0.000 1.222 113 S CA -0.702 57.417 58.200 -0.135 0.000 1.014 113 S CB 2.228 65.376 63.200 -0.087 0.000 0.991 113 S HN 0.281 nan 8.310 nan 0.000 0.533 114 E N 0.710 120.407 120.200 -0.838 0.000 2.077 114 E HA -0.245 4.105 4.350 -0.001 0.000 0.193 114 E C 1.780 178.202 176.600 -0.296 0.000 0.989 114 E CA 1.540 57.476 56.400 -0.773 0.000 0.800 114 E CB -0.249 28.829 29.700 -1.036 0.000 0.746 114 E HN 0.878 nan 8.360 nan 0.000 0.452 115 E N 0.161 120.234 120.200 -0.212 0.000 2.118 115 E HA -0.274 4.075 4.350 -0.001 0.000 0.195 115 E C 2.054 178.649 176.600 -0.008 0.000 0.992 115 E CA 1.710 58.066 56.400 -0.073 0.000 0.804 115 E CB -0.357 29.326 29.700 -0.028 0.000 0.741 115 E HN 0.479 nan 8.360 nan 0.000 0.458 116 H N 0.456 119.500 119.070 -0.043 0.000 2.321 116 H HA -0.111 4.445 4.556 -0.000 0.000 0.300 116 H C 2.144 177.459 175.328 -0.022 0.000 1.087 116 H CA 1.937 57.991 56.048 0.010 0.000 1.319 116 H CB -0.175 29.589 29.762 0.003 0.000 1.379 116 H HN 0.291 nan 8.280 nan 0.000 0.501 117 I N 0.957 121.337 120.570 -0.317 0.000 2.264 117 I HA -0.251 3.919 4.170 -0.001 0.000 0.248 117 I C 2.542 178.531 176.117 -0.212 0.000 1.111 117 I CA 1.380 62.495 61.300 -0.309 0.000 1.382 117 I CB -0.351 37.587 38.000 -0.105 0.000 1.060 117 I HN 0.314 nan 8.210 nan 0.000 0.418 118 D N 0.582 120.910 120.400 -0.119 0.000 2.097 118 D HA -0.238 4.402 4.640 -0.001 0.000 0.197 118 D C 2.117 178.387 176.300 -0.050 0.000 0.984 118 D CA 1.382 55.377 54.000 -0.008 0.000 0.826 118 D CB -0.045 40.776 40.800 0.035 0.000 0.973 118 D HN 0.380 nan 8.370 nan 0.000 0.460 119 Q N 0.105 119.858 119.800 -0.079 0.000 2.030 119 Q HA -0.185 4.155 4.340 -0.001 0.000 0.204 119 Q C 2.076 177.992 176.000 -0.140 0.000 0.986 119 Q CA 2.056 57.813 55.803 -0.075 0.000 0.843 119 Q CB -0.191 28.533 28.738 -0.023 0.000 0.904 119 Q HN 0.230 nan 8.270 nan 0.000 0.420 120 A N -0.010 122.691 122.820 -0.199 0.000 1.902 120 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 120 A C 2.258 179.808 177.584 -0.057 0.000 1.181 120 A CA 1.972 53.954 52.037 -0.092 0.000 0.623 120 A CB -1.075 17.826 19.000 -0.166 0.000 0.818 120 A HN 0.536 nan 8.150 nan 0.000 0.443 121 T N -0.185 114.250 114.554 -0.200 0.000 2.708 121 T HA -0.062 4.288 4.350 -0.001 0.000 0.266 121 T C 1.972 176.405 174.700 -0.445 0.000 1.037 121 T CA 1.510 63.432 62.100 -0.296 0.000 1.146 121 T CB -0.693 67.991 68.868 -0.307 0.000 0.865 121 T HN 0.597 nan 8.240 nan 0.000 0.435 122 G N 1.214 109.691 108.800 -0.537 0.000 2.442 122 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.219 122 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.219 122 G C 1.525 176.318 174.900 -0.177 0.000 1.141 122 G CA 0.552 45.438 45.100 -0.356 0.000 0.763 122 G HN 0.500 nan 8.290 nan 0.000 0.554 123 I N 0.034 120.515 120.570 -0.148 0.000 2.179 123 I HA -0.149 4.021 4.170 -0.001 0.000 0.242 123 I C 2.575 178.694 176.117 0.003 0.000 1.088 123 I CA 0.713 61.920 61.300 -0.156 0.000 1.357 123 I CB -0.237 37.643 38.000 -0.201 0.000 1.051 123 I HN 0.192 nan 8.210 nan 0.000 0.409 124 L N 0.392 121.729 121.223 0.189 0.000 2.046 124 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 124 L C 2.384 179.289 176.870 0.059 0.000 1.077 124 L CA 1.723 56.718 54.840 0.259 0.000 0.747 124 L CB -0.374 41.709 42.059 0.040 0.000 0.896 124 L HN -0.031 nan 8.230 nan 0.000 0.432 125 V N 0.235 120.097 119.914 -0.086 0.000 2.407 125 V HA -0.312 3.807 4.120 -0.001 0.000 0.248 125 V C 2.477 178.507 176.094 -0.108 0.000 1.055 125 V CA 2.046 64.263 62.300 -0.139 0.000 1.049 125 V CB -0.989 30.803 31.823 -0.051 0.000 0.662 125 V HN 0.655 nan 8.190 nan 0.000 0.455 126 N N -0.329 118.299 118.700 -0.119 0.000 2.104 126 N HA -0.207 4.532 4.740 -0.001 0.000 0.190 126 N C 1.864 177.287 175.510 -0.146 0.000 1.024 126 N CA 1.584 54.531 53.050 -0.172 0.000 0.853 126 N CB -0.116 38.197 38.487 -0.290 0.000 1.008 126 N HN 0.407 nan 8.380 nan 0.000 0.424 127 F N 1.551 121.495 119.950 -0.010 0.000 2.186 127 F HA 0.035 4.562 4.527 -0.001 0.000 0.299 127 F C 2.283 178.076 175.800 -0.012 0.000 1.090 127 F CA 0.393 58.396 58.000 0.005 0.000 1.307 127 F CB -0.555 38.471 39.000 0.043 0.000 1.019 127 F HN 0.009 nan 8.300 nan 0.000 0.489 128 I N -0.150 120.483 120.570 0.104 0.000 2.118 128 I HA -0.394 3.776 4.170 -0.001 0.000 0.241 128 I C 2.370 178.484 176.117 -0.005 0.000 1.070 128 I CA 1.618 62.896 61.300 -0.036 0.000 1.327 128 I CB -0.643 37.141 38.000 -0.360 0.000 1.034 128 I HN 0.220 nan 8.210 nan 0.000 0.405 129 Q N 0.324 120.111 119.800 -0.021 0.000 2.084 129 Q HA -0.182 4.157 4.340 -0.001 0.000 0.202 129 Q C 2.381 178.404 176.000 0.039 0.000 0.978 129 Q CA 1.355 57.173 55.803 0.025 0.000 0.844 129 Q CB -0.160 28.590 28.738 0.020 0.000 0.898 129 Q HN 0.546 nan 8.270 nan 0.000 0.426 130 L N 0.101 121.358 121.223 0.057 0.000 2.056 130 L HA -0.161 4.178 4.340 -0.001 0.000 0.207 130 L C 2.264 179.166 176.870 0.053 0.000 1.078 130 L CA 0.532 55.408 54.840 0.059 0.000 0.749 130 L CB -0.317 41.814 42.059 0.119 0.000 0.901 130 L HN 0.273 nan 8.230 nan 0.000 0.433 131 I N -0.181 120.459 120.570 0.116 0.000 2.315 131 I HA -0.265 3.905 4.170 -0.001 0.000 0.248 131 I C 2.511 178.686 176.117 0.096 0.000 1.117 131 I CA 1.474 62.859 61.300 0.141 0.000 1.404 131 I CB -0.971 37.162 38.000 0.222 0.000 1.071 131 I HN 0.400 nan 8.210 nan 0.000 0.419 132 Q N 0.430 120.284 119.800 0.090 0.000 2.170 132 Q HA -0.196 4.144 4.340 -0.001 0.000 0.203 132 Q C 2.196 178.210 176.000 0.024 0.000 0.976 132 Q CA 1.377 57.232 55.803 0.086 0.000 0.858 132 Q CB 0.048 28.851 28.738 0.109 0.000 0.907 132 Q HN 0.486 nan 8.270 nan 0.000 0.433 133 K N 0.480 120.873 120.400 -0.011 0.000 2.062 133 K HA -0.128 4.192 4.320 -0.001 0.000 0.205 133 K C 2.038 178.547 176.600 -0.151 0.000 1.051 133 K CA 0.942 57.196 56.287 -0.056 0.000 0.941 133 K CB -0.051 32.422 32.500 -0.045 0.000 0.719 133 K HN 0.015 nan 8.250 nan 0.000 0.440 134 K N 0.366 120.618 120.400 -0.247 0.000 2.057 134 K HA -0.085 4.235 4.320 -0.001 0.000 0.206 134 K C 0.040 176.174 176.600 -0.778 0.000 1.050 134 K CA 1.134 57.101 56.287 -0.533 0.000 0.935 134 K CB 0.152 32.251 32.500 -0.668 0.000 0.715 134 K HN -0.040 nan 8.250 nan 0.000 0.439 135 F N 1.058 120.782 119.950 -0.377 0.000 2.532 135 F HA 0.305 4.832 4.527 -0.001 0.000 0.313 135 F C -1.996 173.614 175.800 -0.316 0.000 1.301 135 F CA -2.405 55.230 58.000 -0.608 0.000 1.154 135 F CB 1.489 39.596 39.000 -1.487 0.000 1.335 135 F HN 0.046 nan 8.300 nan 0.000 0.542 136 P HA -0.046 nan 4.420 nan 0.000 0.233 136 P C 1.285 178.640 177.300 0.092 0.000 1.167 136 P CA 0.892 64.012 63.100 0.035 0.000 0.770 136 P CB 0.302 32.006 31.700 0.007 0.000 0.837 137 S N -1.432 114.337 115.700 0.115 0.000 2.368 137 S HA -0.081 4.388 4.470 -0.001 0.000 0.224 137 S C 0.677 175.456 174.600 0.299 0.000 1.029 137 S CA 0.489 58.803 58.200 0.191 0.000 0.988 137 S CB -0.746 62.590 63.200 0.226 0.000 0.838 137 S HN 0.167 nan 8.310 nan 0.000 0.462 138 W N 3.372 124.717 121.300 0.074 0.000 2.123 138 W HA 0.308 4.968 4.660 -0.001 0.000 0.351 138 W C 1.216 177.730 176.519 -0.008 0.000 1.292 138 W CA -1.432 55.910 57.345 -0.005 0.000 1.263 138 W CB -0.343 29.119 29.460 0.002 0.000 1.165 138 W HN 0.165 nan 8.180 nan 0.000 0.590 139 S N -0.149 115.631 115.700 0.133 0.000 2.600 139 S HA 0.101 4.571 4.470 -0.001 0.000 0.265 139 S C 1.034 175.715 174.600 0.135 0.000 1.325 139 S CA 0.139 58.386 58.200 0.080 0.000 1.002 139 S CB 0.884 64.072 63.200 -0.020 0.000 0.921 139 S HN 0.436 nan 8.310 nan 0.000 0.554 140 T N 1.416 116.039 114.554 0.114 0.000 2.759 140 T HA -0.092 4.258 4.350 -0.001 0.000 0.269 140 T C 1.427 176.211 174.700 0.141 0.000 1.042 140 T CA 1.916 64.101 62.100 0.141 0.000 1.140 140 T CB -0.516 68.424 68.868 0.119 0.000 0.864 140 T HN 0.711 nan 8.240 nan 0.000 0.455 141 E N 1.418 121.673 120.200 0.092 0.000 2.072 141 E HA -0.053 4.297 4.350 -0.001 0.000 0.190 141 E C 2.466 179.125 176.600 0.098 0.000 0.982 141 E CA 0.896 57.346 56.400 0.083 0.000 0.803 141 E CB -0.326 29.400 29.700 0.044 0.000 0.755 141 E HN 0.556 nan 8.360 nan 0.000 0.453 142 Q N 0.319 120.139 119.800 0.034 0.000 2.084 142 Q HA -0.210 4.130 4.340 -0.001 0.000 0.202 142 Q C 2.247 178.447 176.000 0.334 0.000 0.978 142 Q CA 1.455 57.272 55.803 0.023 0.000 0.844 142 Q CB -0.180 28.280 28.738 -0.463 0.000 0.898 142 Q HN 0.391 nan 8.270 nan 0.000 0.426 143 Q N 0.231 120.283 119.800 0.421 0.000 2.061 143 Q HA -0.192 4.147 4.340 -0.001 0.000 0.204 143 Q C 2.131 178.302 176.000 0.285 0.000 0.984 143 Q CA 1.110 57.174 55.803 0.434 0.000 0.846 143 Q CB -0.216 28.712 28.738 0.317 0.000 0.902 143 Q HN 0.233 nan 8.270 nan 0.000 0.421 144 L N 1.408 122.756 121.223 0.209 0.000 2.042 144 L HA -0.228 4.112 4.340 -0.001 0.000 0.210 144 L C 2.167 179.128 176.870 0.151 0.000 1.076 144 L CA 1.940 56.873 54.840 0.155 0.000 0.749 144 L CB -0.487 41.654 42.059 0.137 0.000 0.893 144 L HN 0.070 nan 8.230 nan 0.000 0.432 145 K N -1.124 119.374 120.400 0.164 0.000 2.026 145 K HA -0.121 4.199 4.320 -0.001 0.000 0.208 145 K C 2.001 178.688 176.600 0.145 0.000 1.048 145 K CA 1.341 57.704 56.287 0.127 0.000 0.929 145 K CB -0.618 31.946 32.500 0.107 0.000 0.713 145 K HN 0.477 nan 8.250 nan 0.000 0.439 146 G N 0.384 109.330 108.800 0.242 0.000 2.440 146 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.218 146 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.218 146 G C 1.560 176.564 174.900 0.173 0.000 1.154 146 G CA 0.969 46.235 45.100 0.276 0.000 0.767 146 G HN 0.446 nan 8.290 nan 0.000 0.552 147 A N 0.818 123.742 122.820 0.173 0.000 1.902 147 A HA 0.013 4.333 4.320 -0.001 0.000 0.217 147 A C 2.401 180.048 177.584 0.105 0.000 1.181 147 A CA 1.347 53.465 52.037 0.135 0.000 0.623 147 A CB -0.363 18.721 19.000 0.141 0.000 0.818 147 A HN 0.393 nan 8.150 nan 0.000 0.443 148 I N -0.234 120.413 120.570 0.128 0.000 2.208 148 I HA -0.306 3.863 4.170 -0.001 0.000 0.245 148 I C 2.991 179.244 176.117 0.227 0.000 1.097 148 I CA 1.063 62.473 61.300 0.183 0.000 1.363 148 I CB -0.430 37.663 38.000 0.155 0.000 1.051 148 I HN 0.369 nan 8.210 nan 0.000 0.413 149 A N 0.925 123.830 122.820 0.142 0.000 1.883 149 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 149 A C 2.567 180.039 177.584 -0.186 0.000 1.186 149 A CA 2.072 54.132 52.037 0.037 0.000 0.624 149 A CB -0.949 18.073 19.000 0.037 0.000 0.822 149 A HN 0.447 nan 8.150 nan 0.000 0.444 150 A N -1.781 120.889 122.820 -0.251 0.000 1.978 150 A HA -0.170 4.150 4.320 -0.001 0.000 0.220 150 A C 2.093 179.049 177.584 -1.046 0.000 1.170 150 A CA 1.725 53.373 52.037 -0.648 0.000 0.636 150 A CB -0.826 17.769 19.000 -0.675 0.000 0.810 150 A HN 0.750 nan 8.150 nan 0.000 0.448 151 Y N 1.012 120.895 120.300 -0.695 0.000 2.207 151 Y HA -0.230 4.319 4.550 -0.001 0.000 0.287 151 Y C 2.325 177.962 175.900 -0.438 0.000 1.156 151 Y CA 2.114 59.984 58.100 -0.383 0.000 1.182 151 Y CB -0.123 38.300 38.460 -0.061 0.000 0.979 151 Y HN 0.520 nan 8.280 nan 0.000 0.521 152 N N -1.874 116.474 118.700 -0.586 0.000 2.305 152 N HA -0.122 4.618 4.740 -0.001 0.000 0.179 152 N C 1.399 176.641 175.510 -0.446 0.000 1.019 152 N CA 1.651 54.275 53.050 -0.711 0.000 0.869 152 N CB 0.053 37.794 38.487 -1.243 0.000 1.000 152 N HN 0.301 nan 8.380 nan 0.000 0.431 153 T N -0.703 113.608 114.554 -0.404 0.000 3.043 153 T HA 0.349 4.699 4.350 -0.001 0.000 0.272 153 T C -0.029 174.508 174.700 -0.273 0.000 0.990 153 T CA 0.553 62.491 62.100 -0.271 0.000 0.897 153 T CB -0.161 68.598 68.868 -0.182 0.000 1.111 153 T HN 0.532 nan 8.240 nan 0.000 0.529 154 G N 2.013 110.564 108.800 -0.415 0.000 2.721 154 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.686 154 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.686 154 G C 0.193 174.934 174.900 -0.265 0.000 1.236 154 G CA -0.055 44.828 45.100 -0.363 0.000 0.786 154 G HN 0.341 nan 8.290 nan 0.000 0.616 155 D N 0.429 120.743 120.400 -0.143 0.000 2.218 155 D HA -0.081 4.559 4.640 -0.001 0.000 0.204 155 D C 2.160 178.467 176.300 0.012 0.000 0.976 155 D CA 1.655 55.645 54.000 -0.015 0.000 0.853 155 D CB -0.640 40.244 40.800 0.140 0.000 0.939 155 D HN 1.075 nan 8.370 nan 0.000 0.481 156 G N 0.350 109.151 108.800 0.001 0.000 2.509 156 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.218 156 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.218 156 G C 1.670 176.573 174.900 0.005 0.000 1.124 156 G CA -0.137 44.963 45.100 -0.001 0.000 0.776 156 G HN 0.238 nan 8.290 nan 0.000 0.547 157 R N -0.498 119.995 120.500 -0.012 0.000 2.468 157 R HA 0.235 4.575 4.340 -0.001 0.000 0.280 157 R C -0.567 175.747 176.300 0.024 0.000 0.963 157 R CA -0.149 55.949 56.100 -0.004 0.000 1.083 157 R CB 1.074 31.352 30.300 -0.037 0.000 1.200 157 R HN 0.150 nan 8.270 nan 0.000 0.541 158 V N 1.197 121.153 119.914 0.069 0.000 2.328 158 V HA 0.142 4.261 4.120 -0.001 0.000 0.278 158 V C 0.414 176.685 176.094 0.296 0.000 1.021 158 V CA -0.025 62.366 62.300 0.152 0.000 0.838 158 V CB 1.504 33.434 31.823 0.178 0.000 0.999 158 V HN 0.218 nan 8.190 nan 0.000 0.447 159 E N 2.254 122.613 120.200 0.264 0.000 2.332 159 E HA 0.165 4.515 4.350 -0.001 0.000 0.202 159 E C 0.577 177.419 176.600 0.404 0.000 0.877 159 E CA 0.425 57.010 56.400 0.308 0.000 0.979 159 E CB 0.960 30.759 29.700 0.165 0.000 0.969 159 E HN 0.789 nan 8.360 nan 0.000 0.495 160 S N -1.632 114.248 115.700 0.300 0.000 2.671 160 S HA 0.205 4.675 4.470 -0.001 0.000 0.277 160 S C -0.057 174.680 174.600 0.228 0.000 1.165 160 S CA -0.818 57.589 58.200 0.346 0.000 0.822 160 S CB 0.666 64.007 63.200 0.234 0.000 1.150 160 S HN 0.152 nan 8.310 nan 0.000 0.479 161 Y N 1.606 121.869 120.300 -0.062 0.000 2.243 161 Y HA 0.035 4.585 4.550 -0.000 0.000 0.293 161 Y C 2.258 177.972 175.900 -0.311 0.000 1.124 161 Y CA 2.105 59.819 58.100 -0.643 0.000 1.159 161 Y CB -0.453 37.282 38.460 -1.209 0.000 1.008 161 Y HN 0.902 nan 8.280 nan 0.000 0.527 162 E N -0.568 119.545 120.200 -0.146 0.000 2.118 162 E HA -0.204 4.146 4.350 -0.001 0.000 0.195 162 E C 1.727 178.225 176.600 -0.169 0.000 0.992 162 E CA 1.607 57.922 56.400 -0.141 0.000 0.804 162 E CB -0.527 29.168 29.700 -0.008 0.000 0.741 162 E HN 0.426 nan 8.360 nan 0.000 0.458 163 S N 0.273 115.913 115.700 -0.101 0.000 2.575 163 S HA 0.183 4.653 4.470 -0.001 0.000 0.237 163 S C 1.584 176.143 174.600 -0.068 0.000 0.975 163 S CA -0.133 58.031 58.200 -0.060 0.000 0.960 163 S CB 0.707 63.911 63.200 0.007 0.000 0.822 163 S HN 0.159 nan 8.310 nan 0.000 0.472 164 V N 2.183 122.004 119.914 -0.155 0.000 2.313 164 V HA -0.222 3.898 4.120 -0.001 0.000 0.253 164 V C 1.352 177.413 176.094 -0.055 0.000 1.070 164 V CA 2.586 64.820 62.300 -0.110 0.000 1.057 164 V CB -0.435 31.238 31.823 -0.249 0.000 0.653 164 V HN 0.534 nan 8.190 nan 0.000 0.450 165 D N -1.057 119.301 120.400 -0.069 0.000 2.349 165 D HA 0.071 4.710 4.640 -0.001 0.000 0.214 165 D C 2.153 178.447 176.300 -0.011 0.000 1.063 165 D CA 0.949 54.938 54.000 -0.018 0.000 0.847 165 D CB 0.284 41.077 40.800 -0.011 0.000 0.933 165 D HN 0.691 nan 8.370 nan 0.000 0.513 166 S N 0.553 116.242 115.700 -0.019 0.000 2.399 166 S HA -0.131 4.339 4.470 -0.001 0.000 0.231 166 S C 1.566 176.164 174.600 -0.004 0.000 1.022 166 S CA 0.539 58.733 58.200 -0.010 0.000 0.983 166 S CB -0.098 63.097 63.200 -0.008 0.000 0.803 166 S HN 0.205 nan 8.310 nan 0.000 0.480 167 R N 2.159 122.655 120.500 -0.006 0.000 2.466 167 R HA 0.191 4.531 4.340 -0.001 0.000 0.279 167 R C 0.422 176.707 176.300 -0.027 0.000 0.976 167 R CA 0.392 56.485 56.100 -0.012 0.000 1.081 167 R CB -0.224 30.069 30.300 -0.012 0.000 1.215 167 R HN 0.655 nan 8.270 nan 0.000 0.546 168 T N -1.439 113.106 114.554 -0.015 0.000 2.927 168 T HA 0.242 4.592 4.350 -0.001 0.000 0.281 168 T C 0.420 175.134 174.700 0.024 0.000 0.998 168 T CA -0.471 61.621 62.100 -0.013 0.000 1.019 168 T CB 1.800 70.694 68.868 0.043 0.000 1.061 168 T HN -0.108 nan 8.240 nan 0.000 0.518 169 T N 1.679 116.257 114.554 0.040 0.000 2.867 169 T HA 0.422 4.772 4.350 -0.001 0.000 0.297 169 T C 1.592 176.345 174.700 0.089 0.000 0.989 169 T CA 0.870 63.010 62.100 0.066 0.000 1.159 169 T CB -0.167 68.759 68.868 0.098 0.000 0.928 169 T HN 1.490 nan 8.240 nan 0.000 0.538 170 G N 2.917 111.747 108.800 0.050 0.000 2.184 170 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.264 170 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.264 170 G C 0.543 175.458 174.900 0.025 0.000 0.975 170 G CA 0.134 45.255 45.100 0.035 0.000 0.642 170 G HN 0.699 nan 8.290 nan 0.000 0.536 171 K N -0.311 120.107 120.400 0.030 0.000 3.016 171 K HA -0.215 4.105 4.320 -0.001 0.000 0.262 171 K C 0.608 177.216 176.600 0.014 0.000 1.043 171 K CA 2.039 58.336 56.287 0.017 0.000 0.761 171 K CB -1.655 30.846 32.500 0.002 0.000 1.230 171 K HN 1.187 nan 8.250 nan 0.000 0.485 172 D N -3.507 116.917 120.400 0.039 0.000 2.755 172 D HA 0.007 4.646 4.640 -0.001 0.000 0.293 172 D C 0.764 177.087 176.300 0.038 0.000 1.642 172 D CA -0.497 53.512 54.000 0.014 0.000 0.825 172 D CB -0.866 39.926 40.800 -0.014 0.000 1.303 172 D HN 0.146 nan 8.370 nan 0.000 0.434 173 Y N 2.502 122.787 120.300 -0.025 0.000 2.089 173 Y HA -0.245 4.305 4.550 -0.001 0.000 0.282 173 Y C 2.467 178.361 175.900 -0.010 0.000 1.139 173 Y CA 2.993 61.088 58.100 -0.009 0.000 1.123 173 Y CB -0.011 38.451 38.460 0.003 0.000 0.980 173 Y HN 0.107 nan 8.280 nan 0.000 0.493 174 S N -0.112 115.700 115.700 0.186 0.000 2.383 174 S HA -0.178 4.292 4.470 -0.001 0.000 0.227 174 S C 1.805 176.389 174.600 -0.027 0.000 1.026 174 S CA 1.157 59.406 58.200 0.083 0.000 0.981 174 S CB -0.655 62.606 63.200 0.102 0.000 0.818 174 S HN 0.527 nan 8.310 nan 0.000 0.472 175 N N 2.105 120.782 118.700 -0.039 0.000 2.084 175 N HA -0.132 4.607 4.740 -0.001 0.000 0.190 175 N C 1.551 177.024 175.510 -0.062 0.000 1.030 175 N CA 1.738 54.756 53.050 -0.053 0.000 0.849 175 N CB -0.680 37.772 38.487 -0.058 0.000 1.012 175 N HN 0.535 nan 8.380 nan 0.000 0.423 176 D N 0.880 121.223 120.400 -0.096 0.000 2.084 176 D HA -0.082 4.557 4.640 -0.001 0.000 0.194 176 D C 2.009 178.232 176.300 -0.129 0.000 0.990 176 D CA 0.671 54.602 54.000 -0.114 0.000 0.826 176 D CB -0.160 40.550 40.800 -0.150 0.000 0.971 176 D HN -0.072 nan 8.370 nan 0.000 0.453 177 V N 0.044 119.826 119.914 -0.221 0.000 2.343 177 V HA -0.210 3.910 4.120 -0.001 0.000 0.247 177 V C 2.722 178.775 176.094 -0.068 0.000 1.051 177 V CA 1.307 63.485 62.300 -0.203 0.000 1.036 177 V CB -0.364 31.254 31.823 -0.341 0.000 0.654 177 V HN 0.134 nan 8.190 nan 0.000 0.451 178 V N 0.163 120.054 119.914 -0.039 0.000 2.343 178 V HA -0.266 3.854 4.120 -0.001 0.000 0.247 178 V C 2.670 178.794 176.094 0.051 0.000 1.051 178 V CA 2.014 64.324 62.300 0.017 0.000 1.036 178 V CB -1.062 30.776 31.823 0.024 0.000 0.654 178 V HN 0.572 nan 8.190 nan 0.000 0.451 179 A N 0.112 122.962 122.820 0.050 0.000 1.858 179 A HA -0.229 4.091 4.320 -0.001 0.000 0.216 179 A C 2.367 180.048 177.584 0.162 0.000 1.190 179 A CA 1.876 53.995 52.037 0.136 0.000 0.617 179 A CB -0.514 18.538 19.000 0.086 0.000 0.827 179 A HN 0.511 nan 8.150 nan 0.000 0.443 180 R N -0.495 120.037 120.500 0.054 0.000 2.091 180 R HA -0.107 4.233 4.340 -0.001 0.000 0.238 180 R C 2.469 178.779 176.300 0.017 0.000 1.136 180 R CA 1.240 57.317 56.100 -0.038 0.000 0.959 180 R CB -0.545 29.720 30.300 -0.058 0.000 0.856 180 R HN 0.519 nan 8.270 nan 0.000 0.437 181 A N 1.284 124.170 122.820 0.109 0.000 1.902 181 A HA -0.230 4.090 4.320 -0.001 0.000 0.217 181 A C 2.084 179.748 177.584 0.134 0.000 1.181 181 A CA 1.303 53.441 52.037 0.169 0.000 0.623 181 A CB -0.413 18.649 19.000 0.103 0.000 0.818 181 A HN 0.341 nan 8.150 nan 0.000 0.443 182 Q N -2.180 117.675 119.800 0.091 0.000 2.124 182 Q HA -0.235 4.105 4.340 -0.001 0.000 0.202 182 Q C 1.905 177.887 176.000 -0.029 0.000 0.977 182 Q CA 1.699 57.537 55.803 0.058 0.000 0.850 182 Q CB -0.243 28.557 28.738 0.103 0.000 0.901 182 Q HN 0.886 nan 8.270 nan 0.000 0.429 183 W N -0.137 120.967 121.300 -0.327 0.000 2.379 183 W HA -0.234 4.426 4.660 -0.000 0.000 0.307 183 W C 1.492 177.859 176.519 -0.253 0.000 1.200 183 W CA 1.357 58.402 57.345 -0.501 0.000 1.297 183 W CB -0.198 28.797 29.460 -0.774 0.000 1.140 183 W HN 0.130 nan 8.180 nan 0.000 0.507 184 Y N 0.836 121.249 120.300 0.188 0.000 2.224 184 Y HA -0.218 4.332 4.550 -0.001 0.000 0.289 184 Y C 2.401 178.332 175.900 0.051 0.000 1.146 184 Y CA 1.955 60.128 58.100 0.122 0.000 1.182 184 Y CB -1.361 37.124 38.460 0.043 0.000 0.983 184 Y HN -0.077 nan 8.280 nan 0.000 0.524 185 K N 1.526 122.028 120.400 0.170 0.000 2.152 185 K HA -0.196 4.123 4.320 -0.001 0.000 0.206 185 K C 1.384 177.968 176.600 -0.027 0.000 1.048 185 K CA 1.687 58.030 56.287 0.093 0.000 0.933 185 K CB -0.172 32.367 32.500 0.065 0.000 0.721 185 K HN 0.429 nan 8.250 nan 0.000 0.447 186 K N -1.169 119.132 120.400 -0.165 0.000 2.446 186 K HA 0.134 4.454 4.320 -0.001 0.000 0.203 186 K C -0.068 176.324 176.600 -0.345 0.000 1.027 186 K CA 0.084 56.229 56.287 -0.237 0.000 1.166 186 K CB 0.352 32.693 32.500 -0.264 0.000 0.869 186 K HN -0.026 nan 8.250 nan 0.000 0.504 187 N N 0.749 119.263 118.700 -0.309 0.000 2.547 187 N HA 0.097 4.836 4.740 -0.001 0.000 0.285 187 N C -0.224 175.267 175.510 -0.031 0.000 1.600 187 N CA 0.441 53.296 53.050 -0.324 0.000 0.872 187 N CB 1.672 39.621 38.487 -0.897 0.000 1.412 187 N HN 0.475 nan 8.380 nan 0.000 0.489 188 G N 0.253 109.018 108.800 -0.057 0.000 2.148 188 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.203 188 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.203 188 G C -0.276 174.369 174.900 -0.426 0.000 0.993 188 G CA -0.303 44.676 45.100 -0.202 0.000 0.661 188 G HN 0.259 nan 8.290 nan 0.000 0.518 189 F N 0.000 119.945 119.950 -0.008 0.000 2.286 189 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 189 F CA 0.000 58.003 58.000 0.006 0.000 1.383 189 F CB 0.000 39.014 39.000 0.024 0.000 1.145 189 F HN 0.000 nan 8.300 nan 0.000 0.574