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 2bk0_1_A DATA FIRST_RESID 2 DATA SEQUENCE GVQTHVLELT SSVSAEKIFQ GFVIDVDTVL PKAAPGAYKS VEIKGDGGPG DATA SEQUENCE TLKIITLPDG GPITTMTLRI DGVNKEALTF DYSVIDGDIL LGFIESIENH DATA SEQUENCE VVLVPTADGG SICKTTAIFH TKGDAVVPEE NIKYANEQNT ALFKALEAYL DATA SEQUENCE IAN 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.960 174.900 0.100 0.000 0.946 2 G CA 0.000 45.150 45.100 0.084 0.000 0.502 3 V N 0.201 120.155 119.914 0.067 0.000 2.686 3 V HA 0.736 4.856 4.120 0.000 0.000 0.306 3 V C -0.486 175.627 176.094 0.031 0.000 1.065 3 V CA -0.582 61.736 62.300 0.029 0.000 0.894 3 V CB 1.609 33.437 31.823 0.009 0.000 1.004 3 V HN 0.889 nan 8.190 nan 0.000 0.424 4 Q N 1.638 121.477 119.800 0.066 0.000 2.347 4 Q HA 0.639 4.979 4.340 0.000 0.000 0.271 4 Q C -1.269 174.816 176.000 0.142 0.000 1.064 4 Q CA -0.439 55.422 55.803 0.098 0.000 0.800 4 Q CB 2.564 31.407 28.738 0.174 0.000 1.304 4 Q HN 0.816 nan 8.270 nan 0.000 0.438 5 T N 3.411 117.959 114.554 -0.011 0.000 2.797 5 T HA 0.502 4.852 4.350 0.000 0.000 0.279 5 T C -1.097 173.495 174.700 -0.179 0.000 0.991 5 T CA -0.541 61.546 62.100 -0.022 0.000 0.979 5 T CB 0.610 69.435 68.868 -0.072 0.000 0.943 5 T HN 0.408 nan 8.240 nan 0.000 0.444 6 H N 0.960 120.104 119.070 0.123 0.000 2.679 6 H HA 0.550 5.107 4.556 0.001 0.000 0.360 6 H C -1.033 174.330 175.328 0.059 0.000 1.105 6 H CA -0.579 55.538 56.048 0.115 0.000 1.196 6 H CB 2.073 31.960 29.762 0.209 0.000 1.636 6 H HN 0.292 nan 8.280 nan 0.000 0.531 7 V N 3.660 123.653 119.914 0.131 0.000 2.628 7 V HA 0.310 4.431 4.120 0.000 0.000 0.306 7 V C -0.448 175.684 176.094 0.062 0.000 1.045 7 V CA -0.821 61.518 62.300 0.065 0.000 0.905 7 V CB 2.317 34.152 31.823 0.020 0.000 0.997 7 V HN 0.420 nan 8.190 nan 0.000 0.436 8 L N 3.631 124.873 121.223 0.032 0.000 2.410 8 L HA 0.693 5.033 4.340 0.000 0.000 0.270 8 L C -0.616 176.227 176.870 -0.046 0.000 0.983 8 L CA 0.053 54.894 54.840 0.000 0.000 0.822 8 L CB 2.051 44.112 42.059 0.004 0.000 1.285 8 L HN 0.750 nan 8.230 nan 0.000 0.409 9 E N 5.282 125.441 120.200 -0.067 0.000 2.210 9 E HA 0.648 4.998 4.350 0.000 0.000 0.266 9 E C -1.481 175.023 176.600 -0.161 0.000 0.883 9 E CA -0.475 55.865 56.400 -0.100 0.000 0.761 9 E CB 2.256 31.921 29.700 -0.060 0.000 1.156 9 E HN 0.517 nan 8.360 nan 0.000 0.412 10 L N 2.485 123.555 121.223 -0.254 0.000 2.406 10 L HA 0.417 4.757 4.340 0.000 0.000 0.272 10 L C -0.290 176.429 176.870 -0.251 0.000 0.980 10 L CA -0.810 53.790 54.840 -0.401 0.000 0.831 10 L CB 2.043 43.516 42.059 -0.976 0.000 1.253 10 L HN 0.552 nan 8.230 nan 0.000 0.406 11 T N -0.616 113.875 114.554 -0.104 0.000 2.795 11 T HA 0.600 4.950 4.350 0.000 0.000 0.282 11 T C -0.231 174.540 174.700 0.120 0.000 0.980 11 T CA -0.539 61.566 62.100 0.008 0.000 1.012 11 T CB 1.864 70.738 68.868 0.011 0.000 0.936 11 T HN 0.478 nan 8.240 nan 0.000 0.457 12 S N 1.501 117.308 115.700 0.178 0.000 2.638 12 S HA 0.550 5.020 4.470 0.000 0.000 0.302 12 S C 0.944 175.608 174.600 0.108 0.000 1.096 12 S CA -0.304 58.020 58.200 0.207 0.000 0.953 12 S CB 1.494 64.862 63.200 0.281 0.000 1.107 12 S HN 1.041 nan 8.310 nan 0.000 0.503 13 S N 1.161 116.909 115.700 0.079 0.000 2.660 13 S HA 0.323 4.793 4.470 0.000 0.000 0.227 13 S C 0.032 174.654 174.600 0.037 0.000 0.948 13 S CA -0.413 57.816 58.200 0.048 0.000 0.948 13 S CB -0.422 62.800 63.200 0.037 0.000 0.779 13 S HN 0.444 nan 8.310 nan 0.000 0.487 14 V N 2.762 122.702 119.914 0.045 0.000 2.630 14 V HA 0.546 4.666 4.120 0.000 0.000 0.305 14 V C 0.661 176.780 176.094 0.042 0.000 1.046 14 V CA -0.823 61.495 62.300 0.031 0.000 0.934 14 V CB 1.707 33.539 31.823 0.015 0.000 1.003 14 V HN 0.595 nan 8.190 nan 0.000 0.451 15 S N 3.256 118.977 115.700 0.034 0.000 2.568 15 S HA 0.291 4.761 4.470 0.000 0.000 0.282 15 S C 1.326 175.959 174.600 0.055 0.000 1.338 15 S CA 0.165 58.388 58.200 0.037 0.000 1.045 15 S CB 1.217 64.434 63.200 0.028 0.000 0.873 15 S HN 1.186 nan 8.310 nan 0.000 0.516 16 A N 2.014 124.865 122.820 0.051 0.000 1.902 16 A HA -0.097 4.223 4.320 0.000 0.000 0.217 16 A C 2.150 179.794 177.584 0.100 0.000 1.181 16 A CA 1.662 53.739 52.037 0.067 0.000 0.623 16 A CB -1.073 17.945 19.000 0.029 0.000 0.818 16 A HN 0.982 nan 8.150 nan 0.000 0.443 17 E N -0.612 119.629 120.200 0.068 0.000 2.070 17 E HA -0.239 4.111 4.350 0.000 0.000 0.197 17 E C 2.146 178.829 176.600 0.139 0.000 1.004 17 E CA 1.575 58.031 56.400 0.093 0.000 0.805 17 E CB -0.119 29.612 29.700 0.051 0.000 0.744 17 E HN 0.621 nan 8.360 nan 0.000 0.451 18 K N 0.480 120.937 120.400 0.095 0.000 2.097 18 K HA -0.110 4.210 4.320 0.000 0.000 0.205 18 K C 2.086 178.748 176.600 0.103 0.000 1.050 18 K CA 0.784 57.120 56.287 0.081 0.000 0.938 18 K CB 0.036 32.564 32.500 0.046 0.000 0.718 18 K HN 0.093 nan 8.250 nan 0.000 0.442 19 I N 0.215 120.857 120.570 0.120 0.000 2.162 19 I HA -0.240 3.930 4.170 0.000 0.000 0.238 19 I C 2.146 178.378 176.117 0.192 0.000 1.076 19 I CA 0.829 62.211 61.300 0.136 0.000 1.353 19 I CB -0.291 37.756 38.000 0.079 0.000 1.063 19 I HN 0.108 nan 8.210 nan 0.000 0.408 20 F N 1.770 121.749 119.950 0.049 0.000 2.115 20 F HA -0.381 4.146 4.527 0.000 0.000 0.300 20 F C 2.597 178.411 175.800 0.024 0.000 1.092 20 F CA 2.335 60.357 58.000 0.038 0.000 1.245 20 F CB -0.372 38.640 39.000 0.020 0.000 0.995 20 F HN 0.070 nan 8.300 nan 0.000 0.481 21 Q N 0.005 119.869 119.800 0.107 0.000 1.993 21 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 21 Q C 2.429 178.382 176.000 -0.078 0.000 0.984 21 Q CA 2.271 58.072 55.803 -0.003 0.000 0.837 21 Q CB -1.049 27.730 28.738 0.067 0.000 0.902 21 Q HN 0.445 nan 8.270 nan 0.000 0.423 22 G N -1.485 107.317 108.800 0.004 0.000 2.448 22 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 22 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 22 G C 0.988 175.825 174.900 -0.106 0.000 1.135 22 G CA 0.312 45.402 45.100 -0.017 0.000 0.784 22 G HN 0.370 nan 8.290 nan 0.000 0.543 23 F N -0.585 119.233 119.950 -0.220 0.000 2.619 23 F HA 0.245 4.772 4.527 0.000 0.000 0.293 23 F C 2.136 177.665 175.800 -0.451 0.000 1.119 23 F CA 0.475 58.324 58.000 -0.251 0.000 1.445 23 F CB 0.801 39.717 39.000 -0.139 0.000 1.119 23 F HN 0.002 nan 8.300 nan 0.000 0.573 24 V N -1.416 118.208 119.914 -0.483 0.000 3.161 24 V HA 0.027 4.148 4.120 0.000 0.000 0.221 24 V C 1.771 177.496 176.094 -0.616 0.000 1.296 24 V CA 0.392 62.174 62.300 -0.864 0.000 1.306 24 V CB -0.013 30.968 31.823 -1.405 0.000 1.171 24 V HN -0.011 nan 8.190 nan 0.000 0.513 25 I N 0.753 121.016 120.570 -0.511 0.000 2.333 25 I HA -0.071 4.099 4.170 0.000 0.000 0.246 25 I C 1.066 177.061 176.117 -0.204 0.000 1.106 25 I CA 1.489 62.612 61.300 -0.296 0.000 1.411 25 I CB -0.012 37.875 38.000 -0.189 0.000 1.082 25 I HN 0.317 nan 8.210 nan 0.000 0.420 26 D N -0.166 120.121 120.400 -0.189 0.000 2.501 26 D HA 0.082 4.722 4.640 0.000 0.000 0.226 26 D C 1.675 177.867 176.300 -0.180 0.000 1.198 26 D CA 0.154 54.069 54.000 -0.142 0.000 0.830 26 D CB 0.788 41.538 40.800 -0.084 0.000 1.014 26 D HN 0.009 nan 8.370 nan 0.000 0.496 27 V N 0.963 120.728 119.914 -0.247 0.000 2.407 27 V HA -0.206 3.914 4.120 0.000 0.000 0.248 27 V C 1.162 177.091 176.094 -0.275 0.000 1.055 27 V CA 1.839 63.957 62.300 -0.302 0.000 1.049 27 V CB 0.036 31.634 31.823 -0.375 0.000 0.662 27 V HN 0.053 nan 8.190 nan 0.000 0.455 28 D N -0.551 119.714 120.400 -0.226 0.000 2.350 28 D HA -0.074 4.566 4.640 0.000 0.000 0.216 28 D C 1.961 178.167 176.300 -0.156 0.000 0.968 28 D CA 1.578 55.459 54.000 -0.197 0.000 0.894 28 D CB 0.038 40.747 40.800 -0.150 0.000 0.909 28 D HN 0.535 nan 8.370 nan 0.000 0.520 29 T N -0.800 113.665 114.554 -0.149 0.000 3.034 29 T HA 0.072 4.422 4.350 0.000 0.000 0.248 29 T C 2.160 176.761 174.700 -0.165 0.000 1.040 29 T CA -0.035 61.993 62.100 -0.119 0.000 1.107 29 T CB 0.486 69.304 68.868 -0.083 0.000 0.932 29 T HN -0.043 nan 8.240 nan 0.000 0.474 30 V N 1.541 121.328 119.914 -0.211 0.000 2.500 30 V HA 0.095 4.216 4.120 0.000 0.000 0.243 30 V C 2.424 178.295 176.094 -0.372 0.000 1.039 30 V CA 0.768 62.882 62.300 -0.311 0.000 1.053 30 V CB -0.606 31.080 31.823 -0.230 0.000 0.695 30 V HN 0.361 nan 8.190 nan 0.000 0.463 31 L N 0.328 121.362 121.223 -0.315 0.000 1.991 31 L HA -0.211 4.129 4.340 0.000 0.000 0.221 31 L C 0.063 176.841 176.870 -0.154 0.000 1.079 31 L CA 2.494 57.167 54.840 -0.277 0.000 0.778 31 L CB -1.659 40.195 42.059 -0.343 0.000 0.893 31 L HN 0.374 nan 8.230 nan 0.000 0.437 32 P HA -0.143 nan 4.420 nan 0.000 0.218 32 P C 1.210 178.460 177.300 -0.084 0.000 1.149 32 P CA 1.365 64.495 63.100 0.049 0.000 0.817 32 P CB -0.009 31.734 31.700 0.072 0.000 0.785 33 K N -0.475 119.798 120.400 -0.211 0.000 2.103 33 K HA 0.032 4.352 4.320 0.000 0.000 0.204 33 K C 2.085 178.477 176.600 -0.346 0.000 1.052 33 K CA 1.485 57.600 56.287 -0.285 0.000 0.945 33 K CB -0.439 31.803 32.500 -0.431 0.000 0.722 33 K HN 0.053 nan 8.250 nan 0.000 0.443 34 A N 0.658 123.199 122.820 -0.466 0.000 2.030 34 A HA 0.279 4.599 4.320 0.000 0.000 0.215 34 A C 0.981 178.486 177.584 -0.132 0.000 1.164 34 A CA 0.791 52.620 52.037 -0.346 0.000 0.697 34 A CB 0.383 19.133 19.000 -0.416 0.000 0.827 34 A HN 0.203 nan 8.150 nan 0.000 0.457 35 A N -0.503 122.253 122.820 -0.107 0.000 3.158 35 A HA 0.588 4.908 4.320 0.000 0.000 0.302 35 A C -2.148 175.442 177.584 0.010 0.000 1.162 35 A CA -0.697 51.319 52.037 -0.036 0.000 0.824 35 A CB 0.362 19.345 19.000 -0.030 0.000 1.322 35 A HN 0.065 nan 8.150 nan 0.000 0.510 36 P HA -0.043 nan 4.420 nan 0.000 0.216 36 P C 1.626 178.858 177.300 -0.114 0.000 1.153 36 P CA 1.911 64.978 63.100 -0.054 0.000 0.844 36 P CB 0.301 31.956 31.700 -0.074 0.000 0.787 37 G N -0.434 108.326 108.800 -0.067 0.000 2.848 37 G HA2 0.020 3.980 3.960 0.000 0.000 0.208 37 G HA3 0.020 3.980 3.960 0.000 0.000 0.208 37 G C 1.493 176.381 174.900 -0.020 0.000 1.152 37 G CA 0.546 45.605 45.100 -0.069 0.000 0.789 37 G HN 0.300 nan 8.290 nan 0.000 0.531 38 A N -0.098 122.748 122.820 0.044 0.000 2.019 38 A HA 0.299 4.619 4.320 0.000 0.000 0.219 38 A C 0.967 178.655 177.584 0.174 0.000 1.164 38 A CA 1.223 53.321 52.037 0.101 0.000 0.644 38 A CB -0.350 18.714 19.000 0.108 0.000 0.805 38 A HN 0.741 nan 8.150 nan 0.000 0.449 39 Y N -4.871 115.411 120.300 -0.031 0.000 2.889 39 Y HA 0.699 5.249 4.550 0.001 0.000 0.317 39 Y C 0.601 176.487 175.900 -0.024 0.000 1.414 39 Y CA -0.627 57.458 58.100 -0.025 0.000 1.091 39 Y CB 1.008 39.446 38.460 -0.037 0.000 1.358 39 Y HN -0.204 nan 8.280 nan 0.000 0.487 40 K N 0.112 120.382 120.400 -0.217 0.000 2.485 40 K HA 0.357 4.677 4.320 0.000 0.000 0.200 40 K C -0.711 175.773 176.600 -0.193 0.000 1.352 40 K CA 0.829 56.964 56.287 -0.254 0.000 0.953 40 K CB 0.745 33.202 32.500 -0.072 0.000 1.387 40 K HN 0.839 nan 8.250 nan 0.000 0.512 41 S N -0.262 115.487 115.700 0.082 0.000 2.570 41 S HA 0.627 5.097 4.470 0.000 0.000 0.270 41 S C -1.114 173.638 174.600 0.254 0.000 1.149 41 S CA -0.836 57.449 58.200 0.142 0.000 0.837 41 S CB 2.562 65.795 63.200 0.055 0.000 1.124 41 S HN -0.115 nan 8.310 nan 0.000 0.465 42 V N 1.126 121.144 119.914 0.173 0.000 2.777 42 V HA 0.508 4.628 4.120 0.000 0.000 0.306 42 V C -1.058 175.057 176.094 0.035 0.000 1.112 42 V CA -0.495 61.850 62.300 0.076 0.000 0.917 42 V CB 1.887 33.716 31.823 0.009 0.000 1.018 42 V HN 0.992 nan 8.190 nan 0.000 0.426 43 E N 4.460 124.669 120.200 0.014 0.000 2.183 43 E HA 0.659 5.009 4.350 0.000 0.000 0.271 43 E C -1.264 175.330 176.600 -0.011 0.000 0.919 43 E CA -0.666 55.736 56.400 0.003 0.000 0.781 43 E CB 2.864 32.568 29.700 0.006 0.000 1.140 43 E HN 0.524 nan 8.360 nan 0.000 0.402 44 I N 3.454 124.015 120.570 -0.015 0.000 2.448 44 I HA 0.186 4.356 4.170 0.000 0.000 0.281 44 I C -0.730 175.379 176.117 -0.013 0.000 1.027 44 I CA -0.674 60.613 61.300 -0.021 0.000 1.111 44 I CB 1.098 39.077 38.000 -0.035 0.000 1.236 44 I HN 0.211 nan 8.210 nan 0.000 0.452 45 K N 5.773 126.168 120.400 -0.008 0.000 2.264 45 K HA 0.811 5.131 4.320 0.000 0.000 0.277 45 K C 0.084 176.682 176.600 -0.003 0.000 1.067 45 K CA -0.619 55.665 56.287 -0.005 0.000 0.900 45 K CB 1.459 33.958 32.500 -0.002 0.000 1.124 45 K HN 0.796 nan 8.250 nan 0.000 0.469 46 G N 2.447 111.245 108.800 -0.003 0.000 2.334 46 G HA2 -0.153 3.807 3.960 0.000 0.000 0.566 46 G HA3 -0.153 3.807 3.960 0.000 0.000 0.566 46 G C -0.223 174.676 174.900 -0.002 0.000 1.413 46 G CA -0.500 44.600 45.100 0.000 0.000 0.993 46 G HN 0.635 nan 8.290 nan 0.000 0.642 47 D N -0.789 119.611 120.400 0.001 0.000 2.117 47 D HA 0.318 4.958 4.640 0.000 0.000 0.197 47 D C 1.831 178.127 176.300 -0.005 0.000 0.987 47 D CA 2.314 56.314 54.000 -0.001 0.000 0.829 47 D CB 0.135 40.938 40.800 0.004 0.000 0.961 47 D HN 1.866 nan 8.370 nan 0.000 0.460 48 G N -0.881 107.920 108.800 0.001 0.000 3.768 48 G HA2 0.013 3.973 3.960 0.000 0.000 0.214 48 G HA3 0.013 3.973 3.960 0.000 0.000 0.214 48 G C 0.722 175.637 174.900 0.024 0.000 1.058 48 G CA -0.085 45.013 45.100 -0.003 0.000 0.890 48 G HN 0.666 nan 8.290 nan 0.000 0.393 49 G N 0.975 109.795 108.800 0.033 0.000 2.570 49 G HA2 0.523 4.483 3.960 0.000 0.000 0.276 49 G HA3 0.523 4.483 3.960 0.000 0.000 0.276 49 G C -2.262 172.675 174.900 0.061 0.000 1.346 49 G CA -0.660 44.475 45.100 0.058 0.000 1.034 49 G HN 0.224 nan 8.290 nan 0.000 0.512 50 P HA 0.084 nan 4.420 nan 0.000 0.263 50 P C 0.940 178.260 177.300 0.033 0.000 1.168 50 P CA 1.920 65.051 63.100 0.051 0.000 0.759 50 P CB 0.585 32.312 31.700 0.045 0.000 0.782 51 G N 1.492 110.307 108.800 0.025 0.000 2.258 51 G HA2 -0.224 3.736 3.960 0.000 0.000 0.233 51 G HA3 -0.224 3.736 3.960 0.000 0.000 0.233 51 G C 0.283 175.192 174.900 0.016 0.000 1.006 51 G CA 0.118 45.228 45.100 0.016 0.000 0.620 51 G HN 0.621 nan 8.290 nan 0.000 0.511 52 T N 2.266 116.834 114.554 0.023 0.000 2.888 52 T HA 0.504 4.854 4.350 0.000 0.000 0.301 52 T C 0.560 175.269 174.700 0.015 0.000 1.001 52 T CA 0.269 62.380 62.100 0.017 0.000 1.147 52 T CB 1.196 70.076 68.868 0.020 0.000 0.931 52 T HN 0.379 nan 8.240 nan 0.000 0.541 53 L N 4.012 125.239 121.223 0.006 0.000 2.309 53 L HA 0.472 4.812 4.340 0.000 0.000 0.282 53 L C 0.576 177.442 176.870 -0.005 0.000 1.036 53 L CA -0.621 54.221 54.840 0.004 0.000 0.806 53 L CB 0.931 42.991 42.059 0.002 0.000 1.220 53 L HN 0.420 nan 8.230 nan 0.000 0.429 54 K N 5.347 125.742 120.400 -0.009 0.000 2.572 54 K HA 0.476 4.796 4.320 0.000 0.000 0.244 54 K C -0.972 175.617 176.600 -0.017 0.000 0.965 54 K CA -0.394 55.877 56.287 -0.026 0.000 0.943 54 K CB 1.873 34.340 32.500 -0.054 0.000 1.154 54 K HN 0.496 nan 8.250 nan 0.000 0.447 55 I N 4.802 125.367 120.570 -0.009 0.000 2.379 55 I HA 0.223 4.393 4.170 0.000 0.000 0.290 55 I C 0.179 176.300 176.117 0.007 0.000 1.063 55 I CA -0.362 60.940 61.300 0.003 0.000 1.351 55 I CB 0.269 38.274 38.000 0.008 0.000 1.410 55 I HN 0.352 nan 8.210 nan 0.000 0.505 56 I N 5.663 126.242 120.570 0.014 0.000 2.562 56 I HA 0.409 4.579 4.170 0.000 0.000 0.301 56 I C -0.092 176.061 176.117 0.061 0.000 1.003 56 I CA -0.322 60.998 61.300 0.033 0.000 1.127 56 I CB 2.102 40.106 38.000 0.007 0.000 1.304 56 I HN 0.464 nan 8.210 nan 0.000 0.446 57 T N 5.575 120.189 114.554 0.099 0.000 2.841 57 T HA 0.629 4.979 4.350 0.000 0.000 0.283 57 T C -0.343 174.419 174.700 0.103 0.000 1.000 57 T CA -0.623 61.526 62.100 0.081 0.000 0.977 57 T CB 1.496 70.399 68.868 0.059 0.000 0.979 57 T HN 0.237 nan 8.240 nan 0.000 0.446 58 L N 2.810 124.079 121.223 0.076 0.000 2.358 58 L HA 0.518 4.858 4.340 0.000 0.000 0.268 58 L C -2.106 174.790 176.870 0.043 0.000 1.032 58 L CA -2.661 52.225 54.840 0.078 0.000 0.805 58 L CB 0.733 42.841 42.059 0.082 0.000 1.253 58 L HN 0.360 nan 8.230 nan 0.000 0.452 59 P HA -0.040 nan 4.420 nan 0.000 0.266 59 P C -0.297 177.012 177.300 0.015 0.000 1.193 59 P CA 0.006 63.112 63.100 0.009 0.000 0.770 59 P CB 0.500 32.208 31.700 0.014 0.000 0.836 60 D N 1.952 122.354 120.400 0.003 0.000 2.103 60 D HA -0.117 4.523 4.640 0.000 0.000 0.190 60 D C 1.634 177.941 176.300 0.011 0.000 0.997 60 D CA 1.897 55.900 54.000 0.005 0.000 0.833 60 D CB -0.716 40.083 40.800 -0.002 0.000 0.961 60 D HN 0.532 nan 8.370 nan 0.000 0.447 61 G N -0.329 108.479 108.800 0.013 0.000 3.709 61 G HA2 0.462 4.422 3.960 0.000 0.000 0.272 61 G HA3 0.462 4.422 3.960 0.000 0.000 0.272 61 G C 0.355 175.269 174.900 0.024 0.000 1.259 61 G CA 0.142 45.251 45.100 0.015 0.000 1.512 61 G HN 0.313 nan 8.290 nan 0.000 0.625 62 G N 0.071 108.889 108.800 0.030 0.000 2.735 62 G HA2 0.603 4.563 3.960 0.000 0.000 0.301 62 G HA3 0.603 4.563 3.960 0.000 0.000 0.301 62 G C -0.947 173.963 174.900 0.017 0.000 1.279 62 G CA -0.910 44.215 45.100 0.042 0.000 1.019 62 G HN 0.062 nan 8.290 nan 0.000 0.497 63 P HA 0.101 nan 4.420 nan 0.000 0.213 63 P C 0.457 177.746 177.300 -0.018 0.000 1.170 63 P CA 0.663 63.732 63.100 -0.052 0.000 0.889 63 P CB 0.103 31.700 31.700 -0.172 0.000 0.782 64 I N -0.953 119.625 120.570 0.013 0.000 2.499 64 I HA 0.124 4.294 4.170 0.000 0.000 0.296 64 I C 1.065 177.209 176.117 0.045 0.000 0.992 64 I CA -0.091 61.229 61.300 0.034 0.000 1.297 64 I CB 1.626 39.667 38.000 0.069 0.000 1.410 64 I HN -0.137 nan 8.210 nan 0.000 0.507 65 T N 1.517 116.093 114.554 0.036 0.000 3.056 65 T HA 0.124 4.474 4.350 0.000 0.000 0.243 65 T C 0.418 175.143 174.700 0.041 0.000 0.995 65 T CA 0.400 62.521 62.100 0.035 0.000 1.091 65 T CB 0.463 69.345 68.868 0.023 0.000 0.990 65 T HN 0.655 nan 8.240 nan 0.000 0.464 66 T N 2.996 117.573 114.554 0.037 0.000 2.906 66 T HA 0.759 5.109 4.350 0.000 0.000 0.295 66 T C -0.858 173.866 174.700 0.039 0.000 1.061 66 T CA -0.888 61.234 62.100 0.037 0.000 1.000 66 T CB 2.071 70.954 68.868 0.026 0.000 1.103 66 T HN 0.358 nan 8.240 nan 0.000 0.486 67 M N -0.074 119.550 119.600 0.039 0.000 2.414 67 M HA 0.635 5.115 4.480 0.000 0.000 0.287 67 M C -1.794 174.524 176.300 0.031 0.000 1.181 67 M CA -0.659 54.664 55.300 0.039 0.000 0.933 67 M CB 2.183 34.816 32.600 0.055 0.000 1.732 67 M HN 0.413 nan 8.290 nan 0.000 0.486 68 T N 4.142 118.713 114.554 0.028 0.000 2.807 68 T HA 0.715 5.065 4.350 0.000 0.000 0.279 68 T C -0.568 174.151 174.700 0.032 0.000 0.993 68 T CA -0.612 61.501 62.100 0.022 0.000 0.970 68 T CB 1.424 70.301 68.868 0.015 0.000 0.950 68 T HN 0.599 nan 8.240 nan 0.000 0.441 69 L N 2.809 124.051 121.223 0.032 0.000 2.329 69 L HA 0.633 4.973 4.340 0.000 0.000 0.279 69 L C 0.314 177.208 176.870 0.041 0.000 1.014 69 L CA -0.974 53.902 54.840 0.059 0.000 0.814 69 L CB 1.861 43.951 42.059 0.052 0.000 1.257 69 L HN 0.365 nan 8.230 nan 0.000 0.424 70 R N 2.509 123.037 120.500 0.047 0.000 2.460 70 R HA 0.602 4.942 4.340 0.000 0.000 0.303 70 R C -0.915 175.409 176.300 0.040 0.000 0.968 70 R CA -0.661 55.455 56.100 0.027 0.000 0.889 70 R CB 1.420 31.721 30.300 0.002 0.000 1.123 70 R HN 0.561 nan 8.270 nan 0.000 0.455 71 I N 4.094 124.691 120.570 0.044 0.000 2.325 71 I HA 0.051 4.221 4.170 0.000 0.000 0.291 71 I C 0.396 176.523 176.117 0.017 0.000 1.019 71 I CA -0.142 61.192 61.300 0.056 0.000 1.302 71 I CB 1.506 39.591 38.000 0.142 0.000 1.401 71 I HN 0.655 nan 8.210 nan 0.000 0.485 72 D N 4.448 124.825 120.400 -0.040 0.000 2.323 72 D HA 0.174 4.814 4.640 0.000 0.000 0.218 72 D C 0.755 177.055 176.300 0.000 0.000 0.973 72 D CA 0.580 54.554 54.000 -0.044 0.000 0.890 72 D CB 0.845 41.576 40.800 -0.115 0.000 1.011 72 D HN 0.670 nan 8.370 nan 0.000 0.499 73 G N -0.207 108.606 108.800 0.021 0.000 2.703 73 G HA2 0.477 4.437 3.960 0.000 0.000 0.294 73 G HA3 0.477 4.437 3.960 0.000 0.000 0.294 73 G C -1.728 173.311 174.900 0.231 0.000 1.451 73 G CA -0.385 44.775 45.100 0.100 0.000 0.869 73 G HN -0.068 nan 8.290 nan 0.000 0.516 74 V N 1.892 121.958 119.914 0.254 0.000 2.524 74 V HA 0.484 4.604 4.120 0.000 0.000 0.297 74 V C -0.897 175.359 176.094 0.270 0.000 1.035 74 V CA -1.136 61.376 62.300 0.354 0.000 0.867 74 V CB 1.837 33.834 31.823 0.290 0.000 1.004 74 V HN 0.687 nan 8.190 nan 0.000 0.426 75 N N 3.982 122.856 118.700 0.289 0.000 2.564 75 N HA 0.347 5.087 4.740 0.000 0.000 0.248 75 N C 0.855 176.405 175.510 0.068 0.000 0.986 75 N CA -0.436 52.706 53.050 0.152 0.000 0.921 75 N CB 1.724 40.264 38.487 0.088 0.000 1.136 75 N HN 0.609 nan 8.380 nan 0.000 0.509 76 K N 2.040 122.493 120.400 0.088 0.000 2.097 76 K HA -0.101 4.219 4.320 0.000 0.000 0.205 76 K C 0.757 177.238 176.600 -0.198 0.000 1.050 76 K CA 1.282 57.562 56.287 -0.012 0.000 0.938 76 K CB 0.377 32.955 32.500 0.131 0.000 0.718 76 K HN 0.453 nan 8.250 nan 0.000 0.442 77 E N 0.667 120.810 120.200 -0.095 0.000 2.208 77 E HA -0.078 4.272 4.350 0.000 0.000 0.193 77 E C 1.638 178.161 176.600 -0.128 0.000 0.988 77 E CA 1.015 57.359 56.400 -0.094 0.000 0.828 77 E CB 0.075 29.751 29.700 -0.040 0.000 0.763 77 E HN 0.346 nan 8.360 nan 0.000 0.478 78 A N 0.077 122.813 122.820 -0.139 0.000 2.220 78 A HA 0.197 4.517 4.320 0.000 0.000 0.211 78 A C 0.660 178.123 177.584 -0.202 0.000 1.176 78 A CA -0.128 51.838 52.037 -0.118 0.000 0.834 78 A CB -0.064 18.910 19.000 -0.043 0.000 0.868 78 A HN 0.224 nan 8.150 nan 0.000 0.488 79 L N 0.174 121.122 121.223 -0.459 0.000 3.548 79 L HA -0.168 4.172 4.340 0.000 0.000 0.443 79 L C -0.365 176.401 176.870 -0.174 0.000 1.286 79 L CA 0.349 54.741 54.840 -0.746 0.000 0.863 79 L CB -2.722 39.075 42.059 -0.437 0.000 1.734 79 L HN 0.280 nan 8.230 nan 0.000 0.873 80 T N 0.302 114.882 114.554 0.044 0.000 2.876 80 T HA 0.764 5.114 4.350 0.000 0.000 0.289 80 T C -1.011 174.005 174.700 0.526 0.000 1.014 80 T CA -0.400 61.859 62.100 0.265 0.000 0.986 80 T CB 2.404 71.362 68.868 0.150 0.000 1.021 80 T HN 0.187 nan 8.240 nan 0.000 0.458 81 F N 2.642 122.758 119.950 0.277 0.000 2.588 81 F HA 0.477 5.004 4.527 -0.000 0.000 0.314 81 F C -1.747 174.166 175.800 0.189 0.000 1.134 81 F CA -1.194 56.959 58.000 0.254 0.000 0.961 81 F CB 1.638 40.798 39.000 0.266 0.000 1.239 81 F HN 0.428 nan 8.300 nan 0.000 0.448 82 D N 6.208 126.389 120.400 -0.366 0.000 2.629 82 D HA 0.380 5.020 4.640 0.000 0.000 0.250 82 D C -1.526 174.429 176.300 -0.575 0.000 1.126 82 D CA 0.070 53.778 54.000 -0.487 0.000 0.852 82 D CB 2.454 43.076 40.800 -0.296 0.000 1.335 82 D HN 0.569 nan 8.370 nan 0.000 0.518 83 Y N -1.618 118.261 120.300 -0.700 0.000 2.544 83 Y HA 0.620 5.170 4.550 -0.000 0.000 0.342 83 Y C -1.336 174.373 175.900 -0.319 0.000 1.062 83 Y CA -0.897 56.912 58.100 -0.485 0.000 1.023 83 Y CB 1.331 39.482 38.460 -0.515 0.000 1.308 83 Y HN 0.056 nan 8.280 nan 0.000 0.457 84 S N 1.845 117.452 115.700 -0.155 0.000 2.532 84 S HA 0.633 5.103 4.470 0.000 0.000 0.301 84 S C -0.965 173.621 174.600 -0.024 0.000 1.083 84 S CA -0.910 57.193 58.200 -0.161 0.000 1.025 84 S CB 1.862 64.990 63.200 -0.119 0.000 1.056 84 S HN 0.589 nan 8.310 nan 0.000 0.494 85 V N 4.039 123.930 119.914 -0.039 0.000 2.408 85 V HA 0.256 4.376 4.120 0.000 0.000 0.267 85 V C 0.879 176.971 176.094 -0.003 0.000 1.047 85 V CA -0.168 62.139 62.300 0.012 0.000 0.937 85 V CB 0.172 32.006 31.823 0.020 0.000 0.999 85 V HN 0.922 nan 8.190 nan 0.000 0.472 86 I N -0.347 120.225 120.570 0.004 0.000 4.181 86 I HA 0.598 4.768 4.170 0.000 0.000 0.331 86 I C 0.256 176.372 176.117 -0.001 0.000 1.312 86 I CA 0.255 61.552 61.300 -0.005 0.000 1.146 86 I CB 0.782 38.776 38.000 -0.009 0.000 1.074 86 I HN 0.557 nan 8.210 nan 0.000 0.402 87 D N -0.015 120.388 120.400 0.005 0.000 2.671 87 D HA 0.625 5.265 4.640 0.000 0.000 0.273 87 D C -0.497 175.808 176.300 0.010 0.000 1.264 87 D CA 0.876 54.879 54.000 0.005 0.000 0.788 87 D CB 2.053 42.856 40.800 0.005 0.000 1.324 87 D HN 0.432 nan 8.370 nan 0.000 0.424 88 G N 0.695 109.500 108.800 0.008 0.000 2.612 88 G HA2 0.008 3.968 3.960 0.000 0.000 0.686 88 G HA3 0.008 3.968 3.960 0.000 0.000 0.686 88 G C 0.031 174.934 174.900 0.006 0.000 1.274 88 G CA 0.205 45.313 45.100 0.012 0.000 0.849 88 G HN 0.710 nan 8.290 nan 0.000 0.595 89 D N -0.909 119.497 120.400 0.010 0.000 2.336 89 D HA 0.144 4.784 4.640 0.000 0.000 0.229 89 D C 1.978 178.279 176.300 0.002 0.000 1.061 89 D CA 0.468 54.470 54.000 0.003 0.000 0.875 89 D CB 0.033 40.837 40.800 0.006 0.000 0.904 89 D HN 0.545 nan 8.370 nan 0.000 0.525 90 I N 0.117 120.696 120.570 0.014 0.000 2.493 90 I HA -0.165 4.005 4.170 0.000 0.000 0.254 90 I C 1.774 177.882 176.117 -0.015 0.000 1.160 90 I CA 0.716 62.031 61.300 0.025 0.000 1.445 90 I CB -0.106 37.930 38.000 0.061 0.000 1.086 90 I HN 0.136 nan 8.210 nan 0.000 0.433 91 L N 0.400 121.596 121.223 -0.045 0.000 2.610 91 L HA 0.036 4.376 4.340 0.000 0.000 0.232 91 L C 1.184 177.919 176.870 -0.226 0.000 1.149 91 L CA 0.026 54.788 54.840 -0.130 0.000 0.872 91 L CB -0.400 41.607 42.059 -0.087 0.000 0.992 91 L HN 0.228 nan 8.230 nan 0.000 0.447 92 L N -1.168 119.985 121.223 -0.117 0.000 6.706 92 L HA -0.339 4.001 4.340 0.000 0.000 0.053 92 L C 1.525 178.377 176.870 -0.030 0.000 1.950 92 L CA 1.017 55.821 54.840 -0.060 0.000 1.620 92 L CB -1.867 40.172 42.059 -0.033 0.000 2.781 92 L HN 0.242 nan 8.230 nan 0.000 1.068 93 G N -1.191 107.638 108.800 0.048 0.000 2.576 93 G HA2 0.089 4.049 3.960 0.000 0.000 0.210 93 G HA3 0.089 4.049 3.960 0.000 0.000 0.210 93 G C 0.946 175.900 174.900 0.089 0.000 1.143 93 G CA 0.819 45.963 45.100 0.073 0.000 0.819 93 G HN 0.660 nan 8.290 nan 0.000 0.534 94 F N 0.420 120.383 119.950 0.020 0.000 2.512 94 F HA 0.471 4.998 4.527 -0.001 0.000 0.296 94 F C 0.606 176.434 175.800 0.048 0.000 1.110 94 F CA -0.598 57.418 58.000 0.026 0.000 1.446 94 F CB -0.073 38.933 39.000 0.011 0.000 1.092 94 F HN -0.162 nan 8.300 nan 0.000 0.554 95 I N 1.764 122.082 120.570 -0.419 0.000 2.304 95 I HA 0.117 4.287 4.170 0.000 0.000 0.291 95 I C 1.274 177.354 176.117 -0.062 0.000 1.018 95 I CA -0.219 60.919 61.300 -0.269 0.000 1.260 95 I CB 1.507 39.252 38.000 -0.425 0.000 1.390 95 I HN 0.173 nan 8.210 nan 0.000 0.475 96 E N 3.974 124.198 120.200 0.040 0.000 2.046 96 E HA -0.084 4.266 4.350 0.000 0.000 0.190 96 E C 0.273 176.894 176.600 0.035 0.000 0.982 96 E CA 0.833 57.258 56.400 0.042 0.000 0.800 96 E CB 0.451 30.188 29.700 0.062 0.000 0.756 96 E HN 0.756 nan 8.360 nan 0.000 0.449 97 S N -1.170 114.582 115.700 0.087 0.000 2.587 97 S HA 0.442 4.912 4.470 0.000 0.000 0.269 97 S C -0.960 173.705 174.600 0.107 0.000 1.154 97 S CA -1.002 57.239 58.200 0.068 0.000 0.824 97 S CB 0.929 64.142 63.200 0.021 0.000 1.118 97 S HN 0.115 nan 8.310 nan 0.000 0.462 98 I N 1.527 122.090 120.570 -0.010 0.000 2.382 98 I HA 0.410 4.580 4.170 0.000 0.000 0.285 98 I C -0.034 175.952 176.117 -0.219 0.000 1.007 98 I CA -0.301 60.882 61.300 -0.194 0.000 1.142 98 I CB 1.565 39.378 38.000 -0.311 0.000 1.289 98 I HN 0.809 nan 8.210 nan 0.000 0.453 99 E N 6.843 126.937 120.200 -0.177 0.000 2.089 99 E HA 0.299 4.649 4.350 0.000 0.000 0.284 99 E C -0.973 175.439 176.600 -0.314 0.000 1.023 99 E CA -0.455 55.839 56.400 -0.177 0.000 0.819 99 E CB 0.685 30.446 29.700 0.102 0.000 1.076 99 E HN 0.595 nan 8.360 nan 0.000 0.396 100 N N 2.881 121.234 118.700 -0.579 0.000 2.361 100 N HA 0.354 5.094 4.740 0.000 0.000 0.302 100 N C -1.311 173.787 175.510 -0.687 0.000 1.074 100 N CA -0.606 52.067 53.050 -0.628 0.000 0.850 100 N CB 1.229 39.066 38.487 -1.083 0.000 1.228 100 N HN 0.424 nan 8.380 nan 0.000 0.491 101 H N 0.135 119.052 119.070 -0.256 0.000 2.840 101 H HA 0.371 4.927 4.556 0.000 0.000 0.340 101 H C -1.111 174.201 175.328 -0.027 0.000 1.004 101 H CA -0.773 55.198 56.048 -0.129 0.000 1.288 101 H CB 1.870 31.582 29.762 -0.083 0.000 1.607 101 H HN 0.289 nan 8.280 nan 0.000 0.522 102 V N 3.225 123.240 119.914 0.167 0.000 2.581 102 V HA 0.636 4.756 4.120 0.000 0.000 0.303 102 V C -0.989 175.238 176.094 0.222 0.000 1.041 102 V CA -0.409 62.022 62.300 0.219 0.000 0.907 102 V CB 1.686 33.712 31.823 0.339 0.000 0.994 102 V HN 0.448 nan 8.190 nan 0.000 0.442 103 V N 6.895 126.899 119.914 0.150 0.000 2.577 103 V HA 0.487 4.607 4.120 0.000 0.000 0.303 103 V C -0.530 175.616 176.094 0.086 0.000 1.042 103 V CA -0.632 61.736 62.300 0.114 0.000 0.872 103 V CB 1.615 33.477 31.823 0.064 0.000 0.998 103 V HN 0.791 nan 8.190 nan 0.000 0.423 104 L N 4.953 126.227 121.223 0.085 0.000 2.325 104 L HA 0.707 5.047 4.340 0.000 0.000 0.279 104 L C -0.346 176.532 176.870 0.013 0.000 1.054 104 L CA -0.318 54.556 54.840 0.056 0.000 0.804 104 L CB 1.846 43.956 42.059 0.085 0.000 1.200 104 L HN 0.407 nan 8.230 nan 0.000 0.436 105 V N 3.998 123.919 119.914 0.012 0.000 2.686 105 V HA 0.401 4.521 4.120 0.000 0.000 0.306 105 V C -2.273 173.824 176.094 0.005 0.000 1.065 105 V CA -1.488 60.812 62.300 0.000 0.000 0.894 105 V CB 2.623 34.446 31.823 -0.001 0.000 1.004 105 V HN 0.636 nan 8.190 nan 0.000 0.424 106 P HA 0.378 nan 4.420 nan 0.000 0.274 106 P C -0.394 176.910 177.300 0.006 0.000 1.231 106 P CA -0.037 63.065 63.100 0.005 0.000 0.790 106 P CB 0.701 32.400 31.700 -0.002 0.000 0.951 107 T N -2.527 112.033 114.554 0.010 0.000 2.940 107 T HA 0.631 4.981 4.350 0.000 0.000 0.288 107 T C 1.002 175.707 174.700 0.008 0.000 1.045 107 T CA -0.457 61.648 62.100 0.009 0.000 1.018 107 T CB 1.372 70.248 68.868 0.012 0.000 1.151 107 T HN 0.220 nan 8.240 nan 0.000 0.529 108 A N 0.501 123.325 122.820 0.006 0.000 2.119 108 A HA 0.077 4.397 4.320 0.000 0.000 0.217 108 A C 1.621 179.209 177.584 0.006 0.000 1.153 108 A CA 1.404 53.444 52.037 0.005 0.000 0.692 108 A CB -1.025 17.977 19.000 0.003 0.000 0.799 108 A HN 0.969 nan 8.150 nan 0.000 0.458 109 D N -2.600 117.806 120.400 0.009 0.000 2.349 109 D HA 0.298 4.938 4.640 0.000 0.000 0.224 109 D C 1.130 177.437 176.300 0.012 0.000 1.029 109 D CA 0.908 54.914 54.000 0.010 0.000 0.879 109 D CB -0.255 40.553 40.800 0.012 0.000 0.906 109 D HN 0.623 nan 8.370 nan 0.000 0.528 110 G N -1.406 107.402 108.800 0.012 0.000 2.159 110 G HA2 -0.109 3.851 3.960 0.000 0.000 0.227 110 G HA3 -0.109 3.851 3.960 0.000 0.000 0.227 110 G C 0.588 175.499 174.900 0.019 0.000 0.986 110 G CA -0.059 45.048 45.100 0.013 0.000 0.651 110 G HN 0.793 nan 8.290 nan 0.000 0.523 111 G N -0.467 108.347 108.800 0.023 0.000 2.849 111 G HA2 0.926 4.886 3.960 0.000 0.000 0.174 111 G HA3 0.926 4.886 3.960 0.000 0.000 0.174 111 G C 0.165 175.087 174.900 0.037 0.000 1.370 111 G CA 0.685 45.806 45.100 0.034 0.000 1.040 111 G HN 1.807 nan 8.290 nan 0.000 0.582 112 S N -1.719 114.011 115.700 0.050 0.000 2.588 112 S HA 0.654 5.124 4.470 0.000 0.000 0.269 112 S C -1.243 173.385 174.600 0.047 0.000 1.157 112 S CA -0.827 57.402 58.200 0.049 0.000 0.824 112 S CB 1.515 64.755 63.200 0.067 0.000 1.126 112 S HN 0.666 nan 8.310 nan 0.000 0.464 113 I N 0.775 121.361 120.570 0.026 0.000 2.436 113 I HA 0.457 4.627 4.170 0.000 0.000 0.289 113 I C -0.723 175.388 176.117 -0.011 0.000 1.010 113 I CA -0.739 60.560 61.300 -0.001 0.000 1.098 113 I CB 1.677 39.670 38.000 -0.011 0.000 1.266 113 I HN 0.803 nan 8.210 nan 0.000 0.434 114 C N 7.087 126.350 119.300 -0.061 0.000 2.239 114 C HA 0.313 4.773 4.460 0.000 0.000 0.323 114 C C 0.304 175.237 174.990 -0.095 0.000 1.205 114 C CA -0.546 58.428 59.018 -0.074 0.000 1.584 114 C CB -0.290 27.365 27.740 -0.142 0.000 2.201 114 C HN 0.836 nan 8.230 nan 0.000 0.475 115 K N 4.562 124.943 120.400 -0.031 0.000 2.264 115 K HA 0.381 4.701 4.320 0.000 0.000 0.277 115 K C -0.201 176.409 176.600 0.015 0.000 1.067 115 K CA 0.091 56.366 56.287 -0.020 0.000 0.900 115 K CB 0.850 33.345 32.500 -0.008 0.000 1.124 115 K HN 0.722 nan 8.250 nan 0.000 0.469 116 T N 2.423 116.983 114.554 0.011 0.000 2.794 116 T HA 0.304 4.654 4.350 0.000 0.000 0.280 116 T C -0.857 173.860 174.700 0.027 0.000 0.987 116 T CA -0.346 61.781 62.100 0.045 0.000 0.993 116 T CB 1.082 69.995 68.868 0.075 0.000 0.939 116 T HN 0.520 nan 8.240 nan 0.000 0.449 117 T N 4.316 118.887 114.554 0.028 0.000 2.809 117 T HA 0.680 5.030 4.350 0.000 0.000 0.296 117 T C -0.249 174.439 174.700 -0.020 0.000 1.015 117 T CA -0.531 61.576 62.100 0.012 0.000 0.954 117 T CB 0.965 69.832 68.868 -0.002 0.000 0.950 117 T HN 0.862 nan 8.240 nan 0.000 0.450 118 A N 3.926 126.711 122.820 -0.057 0.000 2.305 118 A HA 0.829 5.149 4.320 0.000 0.000 0.322 118 A C -0.322 177.135 177.584 -0.211 0.000 1.187 118 A CA -0.686 51.220 52.037 -0.218 0.000 0.825 118 A CB 0.268 19.079 19.000 -0.315 0.000 1.164 118 A HN 0.883 nan 8.150 nan 0.000 0.498 119 I N 2.617 122.993 120.570 -0.323 0.000 2.466 119 I HA 0.237 4.407 4.170 0.000 0.000 0.279 119 I C -1.270 174.587 176.117 -0.433 0.000 1.033 119 I CA -0.096 61.042 61.300 -0.270 0.000 1.123 119 I CB 0.929 38.811 38.000 -0.197 0.000 1.237 119 I HN 0.535 nan 8.210 nan 0.000 0.460 120 F N 4.368 124.233 119.950 -0.142 0.000 2.472 120 F HA 0.219 4.746 4.527 0.000 0.000 0.364 120 F C 1.014 176.690 175.800 -0.208 0.000 1.090 120 F CA -0.083 57.855 58.000 -0.102 0.000 1.188 120 F CB 0.224 39.242 39.000 0.031 0.000 1.105 120 F HN 0.367 nan 8.300 nan 0.000 0.536 121 H N 2.457 121.628 119.070 0.167 0.000 2.724 121 H HA 0.201 4.756 4.556 -0.000 0.000 0.278 121 H C 0.379 175.788 175.328 0.134 0.000 1.159 121 H CA -0.346 55.773 56.048 0.119 0.000 1.254 121 H CB 0.479 30.274 29.762 0.054 0.000 1.412 121 H HN 0.611 nan 8.280 nan 0.000 0.488 122 T N 0.545 115.247 114.554 0.246 0.000 2.862 122 T HA 0.419 4.769 4.350 0.000 0.000 0.276 122 T C 0.326 175.145 174.700 0.198 0.000 0.974 122 T CA -1.086 61.170 62.100 0.260 0.000 0.966 122 T CB 1.818 70.891 68.868 0.341 0.000 1.072 122 T HN 0.337 nan 8.240 nan 0.000 0.538 123 K N 0.717 121.232 120.400 0.192 0.000 2.156 123 K HA 0.573 4.893 4.320 0.000 0.000 0.271 123 K C 1.085 177.746 176.600 0.102 0.000 0.995 123 K CA -0.251 56.113 56.287 0.128 0.000 0.890 123 K CB 1.136 33.703 32.500 0.113 0.000 1.073 123 K HN 1.060 nan 8.250 nan 0.000 0.454 124 G N 2.554 111.398 108.800 0.073 0.000 2.582 124 G HA2 -0.320 3.640 3.960 0.000 0.000 0.288 124 G HA3 -0.320 3.640 3.960 0.000 0.000 0.288 124 G C 0.128 175.056 174.900 0.047 0.000 1.247 124 G CA 0.240 45.371 45.100 0.051 0.000 0.972 124 G HN 0.735 nan 8.290 nan 0.000 0.557 125 D N 2.001 122.417 120.400 0.026 0.000 2.319 125 D HA 0.420 5.060 4.640 0.000 0.000 0.230 125 D C 1.514 177.812 176.300 -0.003 0.000 1.094 125 D CA 0.904 54.912 54.000 0.012 0.000 0.856 125 D CB -0.417 40.383 40.800 -0.001 0.000 0.915 125 D HN 0.854 nan 8.370 nan 0.000 0.517 126 A N 0.428 123.252 122.820 0.007 0.000 2.546 126 A HA 0.220 4.541 4.320 0.000 0.000 0.243 126 A C 0.255 177.802 177.584 -0.062 0.000 1.063 126 A CA 0.174 52.178 52.037 -0.055 0.000 0.757 126 A CB 0.551 19.561 19.000 0.016 0.000 0.991 126 A HN 0.014 nan 8.150 nan 0.000 0.503 127 V N 3.818 123.626 119.914 -0.176 0.000 2.555 127 V HA 0.289 4.409 4.120 0.000 0.000 0.302 127 V C 0.017 175.956 176.094 -0.258 0.000 1.038 127 V CA -0.626 61.597 62.300 -0.129 0.000 0.887 127 V CB 1.968 33.742 31.823 -0.081 0.000 0.991 127 V HN 0.665 nan 8.190 nan 0.000 0.434 128 V N 7.198 127.045 119.914 -0.112 0.000 2.470 128 V HA 0.211 4.331 4.120 0.000 0.000 0.276 128 V C -1.975 174.034 176.094 -0.141 0.000 1.040 128 V CA -1.336 60.895 62.300 -0.115 0.000 1.008 128 V CB 0.794 32.473 31.823 -0.239 0.000 0.990 128 V HN 0.769 nan 8.190 nan 0.000 0.477 129 P HA 0.086 nan 4.420 nan 0.000 0.269 129 P C 0.896 178.144 177.300 -0.086 0.000 1.217 129 P CA -0.093 62.948 63.100 -0.098 0.000 0.783 129 P CB 0.679 32.327 31.700 -0.085 0.000 0.898 130 E N 1.076 121.247 120.200 -0.048 0.000 2.118 130 E HA -0.218 4.133 4.350 0.000 0.000 0.195 130 E C 1.564 178.147 176.600 -0.028 0.000 0.992 130 E CA 1.111 57.493 56.400 -0.030 0.000 0.804 130 E CB -0.063 29.637 29.700 -0.001 0.000 0.741 130 E HN 0.579 nan 8.360 nan 0.000 0.458 131 E N 1.070 121.258 120.200 -0.020 0.000 2.106 131 E HA -0.161 4.189 4.350 0.000 0.000 0.192 131 E C 1.652 178.265 176.600 0.023 0.000 0.984 131 E CA 0.770 57.173 56.400 0.005 0.000 0.806 131 E CB -0.362 29.336 29.700 -0.003 0.000 0.750 131 E HN 0.252 nan 8.360 nan 0.000 0.458 132 N N 1.107 119.799 118.700 -0.014 0.000 2.171 132 N HA -0.047 4.693 4.740 0.000 0.000 0.184 132 N C 2.097 177.614 175.510 0.012 0.000 1.021 132 N CA 0.689 53.741 53.050 0.004 0.000 0.854 132 N CB -0.254 38.218 38.487 -0.024 0.000 0.994 132 N HN 0.166 nan 8.380 nan 0.000 0.426 133 I N 1.282 121.788 120.570 -0.107 0.000 2.315 133 I HA -0.174 3.996 4.170 0.000 0.000 0.248 133 I C 2.387 178.489 176.117 -0.025 0.000 1.117 133 I CA 1.021 62.224 61.300 -0.161 0.000 1.404 133 I CB -0.026 37.704 38.000 -0.449 0.000 1.071 133 I HN 0.058 nan 8.210 nan 0.000 0.419 134 K N -0.125 120.280 120.400 0.008 0.000 2.148 134 K HA -0.226 4.094 4.320 0.000 0.000 0.204 134 K C 2.270 178.922 176.600 0.086 0.000 1.050 134 K CA 1.316 57.629 56.287 0.044 0.000 0.942 134 K CB -0.119 32.408 32.500 0.045 0.000 0.724 134 K HN 0.288 nan 8.250 nan 0.000 0.446 135 Y N 0.887 121.188 120.300 0.002 0.000 2.242 135 Y HA -0.170 4.380 4.550 0.000 0.000 0.291 135 Y C 1.969 177.892 175.900 0.038 0.000 1.137 135 Y CA 1.547 59.659 58.100 0.020 0.000 1.181 135 Y CB -0.252 38.219 38.460 0.017 0.000 0.989 135 Y HN 0.101 nan 8.280 nan 0.000 0.527 136 A N 0.256 123.133 122.820 0.094 0.000 1.930 136 A HA -0.184 4.136 4.320 0.000 0.000 0.217 136 A C 2.070 179.653 177.584 -0.001 0.000 1.175 136 A CA 1.763 53.827 52.037 0.046 0.000 0.627 136 A CB -0.893 18.200 19.000 0.155 0.000 0.815 136 A HN 0.685 nan 8.150 nan 0.000 0.443 137 N N -0.820 117.888 118.700 0.014 0.000 2.039 137 N HA -0.198 4.542 4.740 0.000 0.000 0.193 137 N C 1.845 177.343 175.510 -0.020 0.000 1.044 137 N CA 1.416 54.473 53.050 0.011 0.000 0.847 137 N CB -0.181 38.319 38.487 0.022 0.000 1.030 137 N HN 0.570 nan 8.380 nan 0.000 0.422 138 E N 0.981 121.153 120.200 -0.046 0.000 2.086 138 E HA -0.250 4.100 4.350 0.000 0.000 0.205 138 E C 2.086 178.624 176.600 -0.104 0.000 1.027 138 E CA 1.605 57.964 56.400 -0.069 0.000 0.830 138 E CB 0.115 29.761 29.700 -0.091 0.000 0.751 138 E HN 0.294 nan 8.360 nan 0.000 0.456 139 Q N -0.247 119.431 119.800 -0.204 0.000 2.033 139 Q HA -0.057 4.283 4.340 0.000 0.000 0.196 139 Q C 2.099 178.073 176.000 -0.043 0.000 0.970 139 Q CA 0.882 56.569 55.803 -0.193 0.000 0.828 139 Q CB -0.435 28.088 28.738 -0.357 0.000 0.895 139 Q HN 0.370 nan 8.270 nan 0.000 0.440 140 N N 0.227 118.926 118.700 -0.002 0.000 2.104 140 N HA -0.122 4.618 4.740 0.000 0.000 0.190 140 N C 1.745 177.338 175.510 0.138 0.000 1.024 140 N CA 1.709 54.812 53.050 0.088 0.000 0.853 140 N CB -0.034 38.514 38.487 0.101 0.000 1.008 140 N HN 0.247 nan 8.380 nan 0.000 0.424 141 T N 1.329 115.934 114.554 0.085 0.000 2.652 141 T HA -0.124 4.226 4.350 0.000 0.000 0.267 141 T C 2.034 176.838 174.700 0.174 0.000 1.039 141 T CA 1.538 63.704 62.100 0.109 0.000 1.153 141 T CB -0.454 68.442 68.868 0.046 0.000 0.863 141 T HN 0.354 nan 8.240 nan 0.000 0.428 142 A N 1.023 123.904 122.820 0.101 0.000 1.948 142 A HA -0.094 4.226 4.320 0.000 0.000 0.220 142 A C 2.274 179.929 177.584 0.117 0.000 1.177 142 A CA 1.557 53.648 52.037 0.091 0.000 0.636 142 A CB -0.893 18.129 19.000 0.036 0.000 0.815 142 A HN 0.414 nan 8.150 nan 0.000 0.449 143 L N -1.928 119.374 121.223 0.132 0.000 2.056 143 L HA -0.054 4.286 4.340 0.000 0.000 0.207 143 L C 2.236 179.239 176.870 0.221 0.000 1.078 143 L CA 2.101 57.017 54.840 0.127 0.000 0.749 143 L CB -0.547 41.578 42.059 0.111 0.000 0.901 143 L HN 0.456 nan 8.230 nan 0.000 0.433 144 F N 0.285 120.368 119.950 0.222 0.000 2.102 144 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 144 F C 2.348 178.279 175.800 0.218 0.000 1.105 144 F CA 1.786 59.995 58.000 0.348 0.000 1.239 144 F CB -0.193 38.940 39.000 0.223 0.000 0.991 144 F HN -0.045 nan 8.300 nan 0.000 0.474 145 K N 0.161 120.746 120.400 0.309 0.000 2.147 145 K HA -0.120 4.200 4.320 0.000 0.000 0.205 145 K C 2.235 178.868 176.600 0.056 0.000 1.049 145 K CA 1.024 57.407 56.287 0.160 0.000 0.936 145 K CB -0.494 32.113 32.500 0.179 0.000 0.722 145 K HN 0.391 nan 8.250 nan 0.000 0.446 146 A N 1.364 124.220 122.820 0.061 0.000 1.872 146 A HA -0.127 4.194 4.320 0.000 0.000 0.214 146 A C 2.040 179.628 177.584 0.006 0.000 1.187 146 A CA 0.989 53.044 52.037 0.029 0.000 0.614 146 A CB -0.342 18.671 19.000 0.020 0.000 0.826 146 A HN 0.049 nan 8.150 nan 0.000 0.442 147 L N 0.125 121.328 121.223 -0.033 0.000 1.970 147 L HA -0.205 4.135 4.340 0.000 0.000 0.212 147 L C 2.448 179.319 176.870 0.001 0.000 1.071 147 L CA 2.381 57.191 54.840 -0.051 0.000 0.751 147 L CB -1.655 40.309 42.059 -0.158 0.000 0.889 147 L HN 0.727 nan 8.230 nan 0.000 0.432 148 E N -0.159 119.969 120.200 -0.119 0.000 2.113 148 E HA -0.340 4.010 4.350 0.000 0.000 0.210 148 E C 2.122 178.700 176.600 -0.036 0.000 1.040 148 E CA 2.088 58.394 56.400 -0.157 0.000 0.847 148 E CB -0.133 29.397 29.700 -0.283 0.000 0.755 148 E HN 0.404 nan 8.360 nan 0.000 0.459 149 A N 0.189 123.009 122.820 0.000 0.000 1.869 149 A HA -0.271 4.049 4.320 0.000 0.000 0.218 149 A C 2.207 179.816 177.584 0.042 0.000 1.203 149 A CA 1.955 54.008 52.037 0.026 0.000 0.638 149 A CB -1.406 17.620 19.000 0.044 0.000 0.831 149 A HN 0.685 nan 8.150 nan 0.000 0.450 150 Y N 0.446 120.720 120.300 -0.043 0.000 2.165 150 Y HA -0.196 4.354 4.550 0.000 0.000 0.286 150 Y C 2.036 177.913 175.900 -0.039 0.000 1.155 150 Y CA 1.946 60.021 58.100 -0.041 0.000 1.164 150 Y CB -0.281 38.149 38.460 -0.051 0.000 0.978 150 Y HN 0.236 nan 8.280 nan 0.000 0.513 151 L N -0.499 120.726 121.223 0.003 0.000 2.046 151 L HA -0.249 4.091 4.340 0.000 0.000 0.208 151 L C 2.454 179.247 176.870 -0.128 0.000 1.077 151 L CA 1.597 56.394 54.840 -0.073 0.000 0.747 151 L CB -0.620 41.447 42.059 0.015 0.000 0.896 151 L HN 0.299 nan 8.230 nan 0.000 0.432 152 I N 0.001 120.518 120.570 -0.087 0.000 2.163 152 I HA -0.314 3.856 4.170 0.000 0.000 0.243 152 I C 2.761 178.811 176.117 -0.111 0.000 1.085 152 I CA 1.377 62.632 61.300 -0.076 0.000 1.347 152 I CB -0.355 37.620 38.000 -0.041 0.000 1.044 152 I HN 0.207 nan 8.210 nan 0.000 0.408 153 A N 0.156 122.885 122.820 -0.151 0.000 1.972 153 A HA -0.089 4.231 4.320 0.000 0.000 0.219 153 A C 1.240 178.698 177.584 -0.210 0.000 1.169 153 A CA 1.206 53.147 52.037 -0.160 0.000 0.635 153 A CB -0.492 18.417 19.000 -0.152 0.000 0.810 153 A HN 0.452 nan 8.150 nan 0.000 0.446 154 N N 0.000 118.504 118.700 -0.326 0.000 1.763 154 N HA 0.000 4.740 4.740 0.000 0.000 0.220 154 N CA 0.000 52.864 53.050 -0.310 0.000 0.885 154 N CB 0.000 38.157 38.487 -0.550 0.000 1.341 154 N HN 0.000 nan 8.380 nan 0.000 0.667