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 1s1i_1_N DATA FIRST_RESID 5 DATA SEQUENCE ATSTNPAKSA SARGSYLRVS FKNTRETAQA INGWELTKAQ KYLEQVLDHQ DATA SEQUENCE RAIPFRRFNS SIGRTAQGKE FGVTKARWPA KSVKFVQGLL QNAAANAEAK DATA SEQUENCE GLDATKLYVS HIQVNQAPKQ RRRTYRAHGR INKYESSPSH IELVVTE 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.542 177.584 -0.070 0.000 1.274 5 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 5 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 6 T N 1.198 115.675 114.554 -0.127 0.000 2.882 6 T HA 0.523 4.873 4.350 -0.000 0.000 0.287 6 T C 0.587 175.254 174.700 -0.054 0.000 1.014 6 T CA 0.660 62.682 62.100 -0.130 0.000 1.049 6 T CB 1.106 69.849 68.868 -0.209 0.000 1.001 6 T HN 0.901 nan 8.240 nan 0.000 0.525 7 S N 0.281 115.959 115.700 -0.036 0.000 2.603 7 S HA 0.448 4.917 4.470 -0.000 0.000 0.268 7 S C 0.102 174.701 174.600 -0.001 0.000 1.317 7 S CA -0.448 57.745 58.200 -0.013 0.000 1.012 7 S CB 0.798 63.993 63.200 -0.008 0.000 0.926 7 S HN 0.746 nan 8.310 nan 0.000 0.539 8 T N 1.728 116.287 114.554 0.008 0.000 2.926 8 T HA 0.327 4.677 4.350 -0.000 0.000 0.289 8 T C 1.199 175.907 174.700 0.014 0.000 1.054 8 T CA -0.766 61.343 62.100 0.016 0.000 1.015 8 T CB 1.226 70.106 68.868 0.020 0.000 1.167 8 T HN 0.688 nan 8.240 nan 0.000 0.526 9 N N 1.238 119.948 118.700 0.016 0.000 2.022 9 N HA 0.041 4.781 4.740 -0.000 0.000 0.194 9 N C -1.479 174.038 175.510 0.011 0.000 1.057 9 N CA 1.070 54.128 53.050 0.013 0.000 0.849 9 N CB -1.122 37.374 38.487 0.014 0.000 1.044 9 N HN 0.522 nan 8.380 nan 0.000 0.424 10 P HA 0.396 nan 4.420 nan 0.000 0.281 10 P C -0.714 176.592 177.300 0.011 0.000 1.249 10 P CA 0.042 63.150 63.100 0.013 0.000 0.810 10 P CB 2.218 33.925 31.700 0.012 0.000 1.008 11 A N 1.228 124.055 122.820 0.011 0.000 3.545 11 A HA -0.061 4.259 4.320 -0.000 0.000 0.088 11 A C 1.505 179.095 177.584 0.010 0.000 1.304 11 A CA 0.481 52.523 52.037 0.009 0.000 1.228 11 A CB -1.300 17.705 19.000 0.009 0.000 0.906 11 A HN 0.385 nan 8.150 nan 0.000 0.426 12 K N 1.791 122.198 120.400 0.012 0.000 2.147 12 K HA 0.025 4.345 4.320 -0.000 0.000 0.205 12 K C 0.928 177.538 176.600 0.017 0.000 1.049 12 K CA 1.812 58.108 56.287 0.014 0.000 0.936 12 K CB -0.255 32.256 32.500 0.017 0.000 0.722 12 K HN 0.839 nan 8.250 nan 0.000 0.446 13 S N -1.133 114.579 115.700 0.020 0.000 2.593 13 S HA 0.792 5.262 4.470 -0.000 0.000 0.297 13 S C -0.679 173.934 174.600 0.021 0.000 1.112 13 S CA -0.664 57.550 58.200 0.025 0.000 1.043 13 S CB 2.188 65.407 63.200 0.032 0.000 1.054 13 S HN 0.154 nan 8.310 nan 0.000 0.516 14 A N 1.082 123.915 122.820 0.022 0.000 2.422 14 A HA 0.857 5.177 4.320 -0.000 0.000 0.302 14 A C -0.402 177.198 177.584 0.027 0.000 1.041 14 A CA -0.682 51.367 52.037 0.020 0.000 0.708 14 A CB 1.725 20.732 19.000 0.012 0.000 1.257 14 A HN 1.185 nan 8.150 nan 0.000 0.414 15 S N 0.288 116.006 115.700 0.029 0.000 2.556 15 S HA 0.893 5.363 4.470 -0.000 0.000 0.271 15 S C -0.983 173.638 174.600 0.035 0.000 1.135 15 S CA 0.258 58.481 58.200 0.038 0.000 0.858 15 S CB 1.674 64.904 63.200 0.050 0.000 1.114 15 S HN 2.444 nan 8.310 nan 0.000 0.468 16 A N 3.161 126.004 122.820 0.039 0.000 2.605 16 A HA 0.939 5.258 4.320 -0.000 0.000 0.294 16 A C -1.307 176.307 177.584 0.050 0.000 1.062 16 A CA -0.716 51.344 52.037 0.039 0.000 0.682 16 A CB 1.554 20.570 19.000 0.026 0.000 1.278 16 A HN 0.661 nan 8.150 nan 0.000 0.410 17 R N -0.424 120.112 120.500 0.060 0.000 2.747 17 R HA 0.613 4.952 4.340 -0.000 0.000 0.272 17 R C 0.104 176.458 176.300 0.091 0.000 1.032 17 R CA -0.108 56.040 56.100 0.080 0.000 0.896 17 R CB 1.304 31.664 30.300 0.100 0.000 1.253 17 R HN 1.309 nan 8.270 nan 0.000 0.461 18 G N 0.503 109.376 108.800 0.121 0.000 2.503 18 G HA2 0.360 4.320 3.960 -0.000 0.000 0.257 18 G HA3 0.360 4.320 3.960 -0.000 0.000 0.257 18 G C -0.133 174.852 174.900 0.142 0.000 1.214 18 G CA -0.022 45.162 45.100 0.139 0.000 0.839 18 G HN 0.343 nan 8.290 nan 0.000 0.559 19 S N -0.796 114.947 115.700 0.072 0.000 2.566 19 S HA 0.425 4.894 4.470 -0.000 0.000 0.277 19 S C -0.411 174.223 174.600 0.055 0.000 1.150 19 S CA -0.403 57.809 58.200 0.019 0.000 1.032 19 S CB 0.250 63.347 63.200 -0.171 0.000 1.157 19 S HN 0.619 nan 8.310 nan 0.000 0.507 20 Y N 1.189 121.545 120.300 0.093 0.000 2.569 20 Y HA 0.504 5.054 4.550 -0.000 0.000 0.332 20 Y C -0.209 175.716 175.900 0.042 0.000 1.120 20 Y CA -0.537 57.617 58.100 0.091 0.000 1.416 20 Y CB -0.682 37.817 38.460 0.065 0.000 1.210 20 Y HN 0.234 nan 8.280 nan 0.000 0.528 21 L N 4.569 125.906 121.223 0.190 0.000 2.472 21 L HA 0.491 4.831 4.340 -0.000 0.000 0.256 21 L C 1.163 178.076 176.870 0.071 0.000 1.111 21 L CA -1.121 53.738 54.840 0.032 0.000 0.800 21 L CB 1.044 43.078 42.059 -0.042 0.000 1.286 21 L HN 0.653 nan 8.230 nan 0.000 0.479 22 R N -0.236 120.244 120.500 -0.033 0.000 2.507 22 R HA 0.222 4.562 4.340 -0.000 0.000 0.298 22 R C -0.181 176.120 176.300 0.001 0.000 0.999 22 R CA -0.231 55.871 56.100 0.003 0.000 1.082 22 R CB 0.819 31.107 30.300 -0.020 0.000 1.246 22 R HN 0.323 nan 8.270 nan 0.000 0.553 23 V N 0.273 120.192 119.914 0.008 0.000 3.170 23 V HA 0.207 4.327 4.120 -0.000 0.000 0.309 23 V C 0.362 176.491 176.094 0.059 0.000 1.071 23 V CA -0.284 62.027 62.300 0.018 0.000 1.063 23 V CB 1.986 33.812 31.823 0.007 0.000 1.123 23 V HN 0.171 nan 8.190 nan 0.000 0.464 24 S N 2.584 118.302 115.700 0.030 0.000 2.568 24 S HA 0.242 4.712 4.470 -0.000 0.000 0.282 24 S C -0.654 173.934 174.600 -0.021 0.000 1.338 24 S CA 0.223 58.445 58.200 0.036 0.000 1.045 24 S CB 0.055 63.272 63.200 0.028 0.000 0.873 24 S HN 0.493 nan 8.310 nan 0.000 0.516 25 F N 4.573 124.548 119.950 0.042 0.000 2.427 25 F HA 0.541 5.068 4.527 -0.001 0.000 0.346 25 F C 0.070 175.919 175.800 0.082 0.000 1.120 25 F CA -0.195 57.829 58.000 0.041 0.000 1.033 25 F CB 0.529 39.544 39.000 0.024 0.000 1.126 25 F HN 0.741 nan 8.300 nan 0.000 0.462 26 K N 3.091 123.225 120.400 -0.443 0.000 10.675 26 K HA -0.153 4.166 4.320 -0.000 0.000 1.134 26 K C -0.332 176.107 176.600 -0.268 0.000 2.518 26 K CA 0.157 56.409 56.287 -0.058 0.000 0.950 26 K CB -1.101 31.632 32.500 0.389 0.000 1.346 26 K HN 0.779 nan 8.250 nan 0.000 0.438 27 N N -1.079 117.365 118.700 -0.427 0.000 2.778 27 N HA -0.258 4.482 4.740 -0.000 0.000 0.249 27 N C 0.230 175.531 175.510 -0.350 0.000 1.069 27 N CA 1.773 54.577 53.050 -0.410 0.000 0.831 27 N CB -0.932 37.438 38.487 -0.197 0.000 1.142 27 N HN 0.805 nan 8.380 nan 0.000 0.573 28 T N -2.322 111.945 114.554 -0.478 0.000 3.211 28 T HA 0.206 4.556 4.350 -0.000 0.000 0.261 28 T C 1.218 175.678 174.700 -0.401 0.000 0.880 28 T CA 0.136 61.930 62.100 -0.509 0.000 0.903 28 T CB 0.299 68.586 68.868 -0.968 0.000 1.264 28 T HN 0.139 nan 8.240 nan 0.000 0.532 29 R N 1.064 121.321 120.500 -0.406 0.000 2.073 29 R HA 0.000 4.340 4.340 -0.000 0.000 0.229 29 R C 2.289 178.514 176.300 -0.124 0.000 1.120 29 R CA 1.913 57.932 56.100 -0.134 0.000 0.967 29 R CB -0.078 30.219 30.300 -0.005 0.000 0.862 29 R HN 0.590 nan 8.270 nan 0.000 0.436 30 E N 0.336 120.413 120.200 -0.204 0.000 2.047 30 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 30 E C 0.883 177.386 176.600 -0.161 0.000 0.987 30 E CA 1.021 57.309 56.400 -0.187 0.000 0.799 30 E CB -0.508 29.002 29.700 -0.317 0.000 0.752 30 E HN -0.084 nan 8.360 nan 0.000 0.449 31 T N 0.092 114.534 114.554 -0.188 0.000 2.898 31 T HA 0.378 4.728 4.350 -0.000 0.000 0.301 31 T C -0.068 174.557 174.700 -0.124 0.000 1.049 31 T CA 0.550 62.556 62.100 -0.158 0.000 1.095 31 T CB -0.150 68.633 68.868 -0.142 0.000 0.976 31 T HN 0.915 nan 8.240 nan 0.000 0.539 32 A N 3.353 126.112 122.820 -0.102 0.000 2.435 32 A HA -0.029 4.291 4.320 -0.000 0.000 0.686 32 A C 0.484 178.037 177.584 -0.053 0.000 0.138 32 A CA 0.830 52.829 52.037 -0.063 0.000 0.025 32 A CB -1.700 17.275 19.000 -0.042 0.000 3.974 32 A HN 1.404 nan 8.150 nan 0.000 0.548 33 Q N -2.447 117.337 119.800 -0.026 0.000 2.475 33 Q HA -0.011 4.329 4.340 -0.000 0.000 0.280 33 Q C 0.641 176.644 176.000 0.006 0.000 1.234 33 Q CA 2.924 58.727 55.803 0.000 0.000 0.873 33 Q CB -2.023 26.715 28.738 0.000 0.000 1.256 33 Q HN 2.569 nan 8.270 nan 0.000 0.475 34 A N -0.482 122.332 122.820 -0.010 0.000 1.560 34 A HA 0.490 4.809 4.320 -0.000 0.000 0.162 34 A C -0.598 176.891 177.584 -0.158 0.000 1.499 34 A CA -0.079 51.897 52.037 -0.100 0.000 2.670 34 A CB 0.020 18.891 19.000 -0.215 0.000 2.896 34 A HN 0.564 nan 8.150 nan 0.000 1.269 35 I N 2.204 122.545 120.570 -0.380 0.000 2.270 35 I HA 0.291 4.461 4.170 -0.000 0.000 0.294 35 I C -0.929 175.268 176.117 0.134 0.000 1.164 35 I CA -0.084 60.895 61.300 -0.534 0.000 1.680 35 I CB -1.773 35.883 38.000 -0.574 0.000 1.494 35 I HN 0.436 nan 8.210 nan 0.000 0.767 36 N N 2.828 121.803 118.700 0.459 0.000 2.284 36 N HA 0.432 5.172 4.740 -0.000 0.000 0.300 36 N C 0.593 176.297 175.510 0.323 0.000 1.047 36 N CA -0.027 53.194 53.050 0.284 0.000 0.821 36 N CB 2.001 40.536 38.487 0.080 0.000 1.337 36 N HN 0.576 nan 8.380 nan 0.000 0.482 37 G N 0.253 109.147 108.800 0.157 0.000 2.143 37 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.248 37 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.248 37 G C -0.992 173.830 174.900 -0.132 0.000 0.991 37 G CA 0.059 45.136 45.100 -0.039 0.000 0.689 37 G HN 0.614 nan 8.290 nan 0.000 0.522 38 W N -0.327 121.042 121.300 0.115 0.000 2.671 38 W HA 0.577 5.236 4.660 -0.000 0.000 0.360 38 W C 1.461 178.157 176.519 0.295 0.000 1.128 38 W CA -0.364 57.089 57.345 0.180 0.000 1.184 38 W CB 0.627 30.152 29.460 0.109 0.000 1.415 38 W HN 0.186 nan 8.180 nan 0.000 0.604 39 E N 0.738 121.240 120.200 0.504 0.000 2.208 39 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 39 E C 1.203 177.822 176.600 0.031 0.000 0.988 39 E CA 1.649 58.126 56.400 0.129 0.000 0.828 39 E CB -0.185 29.511 29.700 -0.006 0.000 0.763 39 E HN 0.588 nan 8.360 nan 0.000 0.478 40 L N -2.190 119.112 121.223 0.131 0.000 4.800 40 L HA -0.145 4.194 4.340 -0.000 0.000 0.400 40 L C 0.478 177.368 176.870 0.034 0.000 0.857 40 L CA 2.124 57.004 54.840 0.066 0.000 1.908 40 L CB -2.355 39.719 42.059 0.025 0.000 1.598 40 L HN 0.089 nan 8.230 nan 0.000 0.593 41 T N -1.708 112.868 114.554 0.037 0.000 3.231 41 T HA 0.330 4.680 4.350 -0.000 0.000 0.292 41 T C 1.002 175.736 174.700 0.056 0.000 1.001 41 T CA 0.363 62.474 62.100 0.019 0.000 0.920 41 T CB 0.684 69.543 68.868 -0.015 0.000 1.140 41 T HN 0.450 nan 8.240 nan 0.000 0.525 42 K N 2.041 122.524 120.400 0.139 0.000 2.354 42 K HA 0.530 4.849 4.320 -0.000 0.000 0.210 42 K C 0.847 177.568 176.600 0.201 0.000 1.184 42 K CA 0.222 56.644 56.287 0.224 0.000 0.880 42 K CB 0.199 33.005 32.500 0.510 0.000 1.328 42 K HN 0.087 nan 8.250 nan 0.000 0.466 43 A N 2.008 124.960 122.820 0.220 0.000 2.922 43 A HA 0.312 4.632 4.320 -0.000 0.000 0.298 43 A C -0.035 177.602 177.584 0.088 0.000 1.588 43 A CA 0.281 52.404 52.037 0.143 0.000 1.288 43 A CB -0.635 18.371 19.000 0.009 0.000 1.130 43 A HN 0.548 nan 8.150 nan 0.000 0.557 44 Q N 0.899 120.741 119.800 0.070 0.000 1.700 44 Q HA -0.015 4.325 4.340 -0.000 0.000 0.157 44 Q C 0.494 176.480 176.000 -0.024 0.000 0.667 44 Q CA 0.253 56.064 55.803 0.013 0.000 0.718 44 Q CB -0.480 28.255 28.738 -0.004 0.000 1.160 44 Q HN 0.509 nan 8.270 nan 0.000 0.356 45 K N -0.330 120.029 120.400 -0.068 0.000 2.570 45 K HA 0.363 4.682 4.320 -0.000 0.000 0.210 45 K C -0.940 175.443 176.600 -0.361 0.000 1.048 45 K CA -0.332 55.862 56.287 -0.156 0.000 1.167 45 K CB 0.425 32.839 32.500 -0.145 0.000 0.892 45 K HN 0.000 nan 8.250 nan 0.000 0.480 46 Y N 0.434 120.677 120.300 -0.094 0.000 2.634 46 Y HA 0.275 4.825 4.550 -0.000 0.000 0.340 46 Y C 0.937 176.761 175.900 -0.127 0.000 1.058 46 Y CA -1.809 56.204 58.100 -0.145 0.000 1.081 46 Y CB 1.107 39.429 38.460 -0.231 0.000 1.295 46 Y HN -0.050 nan 8.280 nan 0.000 0.487 47 L N -1.028 120.421 121.223 0.376 0.000 2.848 47 L HA -0.357 3.983 4.340 -0.000 0.000 0.400 47 L C 1.606 178.511 176.870 0.057 0.000 2.308 47 L CA 2.141 57.032 54.840 0.086 0.000 2.916 47 L CB -1.735 40.334 42.059 0.017 0.000 1.824 47 L HN 0.593 nan 8.230 nan 0.000 0.807 48 E N -0.087 120.127 120.200 0.022 0.000 2.110 48 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 48 E C 1.981 178.549 176.600 -0.054 0.000 0.988 48 E CA 1.721 58.092 56.400 -0.048 0.000 0.804 48 E CB -0.122 29.535 29.700 -0.072 0.000 0.745 48 E HN 0.610 nan 8.360 nan 0.000 0.458 49 Q N -0.093 119.703 119.800 -0.006 0.000 2.084 49 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 49 Q C 2.027 178.044 176.000 0.029 0.000 0.978 49 Q CA 1.273 57.077 55.803 0.001 0.000 0.844 49 Q CB -0.107 28.655 28.738 0.039 0.000 0.898 49 Q HN 0.168 nan 8.270 nan 0.000 0.426 50 V N 0.576 120.538 119.914 0.080 0.000 2.261 50 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 50 V C 2.241 178.286 176.094 -0.082 0.000 1.047 50 V CA 1.938 64.264 62.300 0.044 0.000 1.015 50 V CB -0.751 31.093 31.823 0.035 0.000 0.642 50 V HN 0.492 nan 8.190 nan 0.000 0.446 51 L N 0.215 121.343 121.223 -0.158 0.000 2.083 51 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 51 L C 2.280 178.767 176.870 -0.638 0.000 1.083 51 L CA 2.204 56.841 54.840 -0.338 0.000 0.752 51 L CB -0.447 41.476 42.059 -0.227 0.000 0.899 51 L HN 0.393 nan 8.230 nan 0.000 0.433 52 D N -0.592 119.574 120.400 -0.390 0.000 2.309 52 D HA -0.223 4.416 4.640 -0.000 0.000 0.212 52 D C 0.733 176.808 176.300 -0.375 0.000 0.968 52 D CA 1.111 54.893 54.000 -0.364 0.000 0.882 52 D CB -0.038 40.662 40.800 -0.167 0.000 0.918 52 D HN 0.653 nan 8.370 nan 0.000 0.503 53 H N -2.952 115.978 119.070 -0.233 0.000 3.109 53 H HA -0.211 4.345 4.556 -0.000 0.000 0.245 53 H C 1.154 176.468 175.328 -0.023 0.000 1.187 53 H CA 0.673 56.602 56.048 -0.198 0.000 1.136 53 H CB -1.392 28.212 29.762 -0.264 0.000 1.243 53 H HN 0.154 nan 8.280 nan 0.000 0.328 54 Q N 1.133 120.972 119.800 0.066 0.000 2.083 54 Q HA 0.053 4.393 4.340 -0.000 0.000 0.198 54 Q C 1.003 177.067 176.000 0.106 0.000 0.969 54 Q CA 1.402 57.248 55.803 0.071 0.000 0.838 54 Q CB 0.406 29.159 28.738 0.026 0.000 0.900 54 Q HN 0.363 nan 8.270 nan 0.000 0.436 55 R N -0.715 119.861 120.500 0.126 0.000 2.832 55 R HA 0.764 5.104 4.340 -0.000 0.000 0.271 55 R C -1.703 174.687 176.300 0.151 0.000 0.996 55 R CA -0.223 55.968 56.100 0.151 0.000 0.977 55 R CB 1.778 32.211 30.300 0.221 0.000 1.168 55 R HN 0.177 nan 8.270 nan 0.000 0.482 56 A N 3.378 126.274 122.820 0.126 0.000 2.355 56 A HA 0.616 4.935 4.320 -0.000 0.000 0.324 56 A C -0.648 176.966 177.584 0.049 0.000 1.117 56 A CA -0.890 51.218 52.037 0.118 0.000 0.785 56 A CB 0.719 19.782 19.000 0.105 0.000 1.254 56 A HN 0.758 nan 8.150 nan 0.000 0.453 57 I N -0.018 120.566 120.570 0.024 0.000 2.330 57 I HA 0.472 4.642 4.170 -0.000 0.000 0.286 57 I C -2.741 173.341 176.117 -0.058 0.000 1.025 57 I CA -2.578 58.698 61.300 -0.040 0.000 1.197 57 I CB 1.369 39.314 38.000 -0.092 0.000 1.358 57 I HN 0.167 nan 8.210 nan 0.000 0.467 58 P HA 0.062 nan 4.420 nan 0.000 0.261 58 P C -1.013 176.159 177.300 -0.214 0.000 1.183 58 P CA 0.484 63.454 63.100 -0.216 0.000 0.761 58 P CB -0.010 31.592 31.700 -0.164 0.000 0.785 59 F N 1.775 121.691 119.950 -0.056 0.000 2.467 59 F HA 0.717 5.243 4.527 -0.000 0.000 0.336 59 F C 0.210 176.047 175.800 0.062 0.000 1.123 59 F CA -1.235 56.730 58.000 -0.059 0.000 0.964 59 F CB 1.414 40.261 39.000 -0.256 0.000 1.136 59 F HN 0.092 nan 8.300 nan 0.000 0.447 60 R N 2.791 123.346 120.500 0.091 0.000 2.803 60 R HA 0.543 4.882 4.340 -0.000 0.000 0.276 60 R C -0.110 176.280 176.300 0.149 0.000 0.978 60 R CA -0.775 55.384 56.100 0.099 0.000 0.939 60 R CB 1.390 31.720 30.300 0.050 0.000 1.179 60 R HN 0.940 nan 8.270 nan 0.000 0.472 61 R N 1.514 122.094 120.500 0.134 0.000 3.336 61 R HA -0.245 4.094 4.340 -0.000 0.000 0.260 61 R C -0.626 175.807 176.300 0.221 0.000 1.032 61 R CA 1.253 57.432 56.100 0.132 0.000 0.693 61 R CB -1.435 28.928 30.300 0.105 0.000 1.134 61 R HN 0.657 nan 8.270 nan 0.000 0.433 62 F N 0.070 120.035 119.950 0.026 0.000 1.929 62 F HA 0.079 4.606 4.527 -0.000 0.000 0.225 62 F C -0.412 175.381 175.800 -0.013 0.000 1.281 62 F CA 0.229 58.231 58.000 0.002 0.000 1.209 62 F CB -0.266 38.736 39.000 0.004 0.000 2.051 62 F HN 0.122 nan 8.300 nan 0.000 0.109 63 N N 1.541 120.198 118.700 -0.071 0.000 2.347 63 N HA 0.035 4.774 4.740 -0.000 0.000 0.278 63 N C 0.166 175.615 175.510 -0.101 0.000 1.367 63 N CA 0.745 53.683 53.050 -0.187 0.000 0.898 63 N CB 1.093 39.684 38.487 0.174 0.000 1.203 63 N HN 0.343 nan 8.380 nan 0.000 0.491 64 S N 1.983 117.570 115.700 -0.188 0.000 2.335 64 S HA -0.066 4.403 4.470 -0.000 0.000 0.217 64 S C 0.904 175.457 174.600 -0.078 0.000 1.032 64 S CA 0.382 58.519 58.200 -0.105 0.000 0.985 64 S CB -0.039 63.093 63.200 -0.114 0.000 0.896 64 S HN 0.643 nan 8.310 nan 0.000 0.445 65 S N 1.346 116.982 115.700 -0.106 0.000 2.598 65 S HA 0.447 4.916 4.470 -0.000 0.000 0.267 65 S C 0.051 174.609 174.600 -0.069 0.000 1.189 65 S CA -0.332 57.820 58.200 -0.080 0.000 1.010 65 S CB 0.049 63.196 63.200 -0.089 0.000 1.084 65 S HN 0.636 nan 8.310 nan 0.000 0.541 66 I N -1.840 118.696 120.570 -0.056 0.000 8.654 66 I HA -0.093 4.077 4.170 -0.000 0.000 0.126 66 I C -0.428 175.693 176.117 0.006 0.000 1.837 66 I CA 0.595 61.876 61.300 -0.032 0.000 2.076 66 I CB -2.011 35.965 38.000 -0.040 0.000 3.830 66 I HN 0.766 nan 8.210 nan 0.000 0.181 67 G N 7.029 115.829 108.800 -0.001 0.000 2.182 67 G HA2 0.692 4.652 3.960 -0.000 0.000 0.293 67 G HA3 0.692 4.652 3.960 -0.000 0.000 0.293 67 G C -0.585 174.308 174.900 -0.012 0.000 1.409 67 G CA -0.443 44.658 45.100 0.002 0.000 1.153 67 G HN 1.549 nan 8.290 nan 0.000 0.586 68 R N -0.026 120.467 120.500 -0.012 0.000 3.737 68 R HA 0.658 4.998 4.340 -0.000 0.000 0.240 68 R C -1.653 174.636 176.300 -0.019 0.000 1.044 68 R CA -0.868 55.220 56.100 -0.019 0.000 1.164 68 R CB 0.628 30.918 30.300 -0.017 0.000 1.244 68 R HN 0.297 nan 8.270 nan 0.000 0.537 69 T N 0.736 115.274 114.554 -0.026 0.000 2.769 69 T HA 0.810 5.160 4.350 -0.000 0.000 0.306 69 T C -1.321 173.372 174.700 -0.012 0.000 1.400 69 T CA -0.306 61.782 62.100 -0.019 0.000 1.007 69 T CB 1.830 70.670 68.868 -0.046 0.000 1.392 69 T HN 0.857 nan 8.240 nan 0.000 0.500 70 A N 0.416 123.241 122.820 0.008 0.000 2.430 70 A HA 0.668 4.988 4.320 -0.000 0.000 0.300 70 A C 0.861 178.463 177.584 0.030 0.000 1.124 70 A CA -0.587 51.460 52.037 0.017 0.000 0.766 70 A CB 1.183 20.201 19.000 0.029 0.000 1.328 70 A HN 0.700 nan 8.150 nan 0.000 0.424 71 Q N 0.597 120.421 119.800 0.039 0.000 2.226 71 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 71 Q C 1.917 177.966 176.000 0.082 0.000 0.975 71 Q CA 1.637 57.480 55.803 0.066 0.000 0.866 71 Q CB -0.345 28.435 28.738 0.069 0.000 0.915 71 Q HN 1.009 nan 8.270 nan 0.000 0.440 72 G N 2.456 111.297 108.800 0.068 0.000 2.475 72 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 72 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 72 G C 1.058 176.013 174.900 0.091 0.000 1.125 72 G CA 0.929 46.073 45.100 0.074 0.000 0.755 72 G HN 0.267 nan 8.290 nan 0.000 0.565 73 K N 0.069 120.522 120.400 0.088 0.000 3.239 73 K HA 0.331 4.651 4.320 -0.000 0.000 0.204 73 K C -0.539 176.110 176.600 0.081 0.000 1.126 73 K CA -0.365 55.983 56.287 0.101 0.000 0.948 73 K CB 0.579 33.145 32.500 0.110 0.000 0.818 73 K HN 0.318 nan 8.250 nan 0.000 0.480 74 E N 0.903 121.161 120.200 0.097 0.000 2.392 74 E HA 0.311 4.660 4.350 -0.000 0.000 0.281 74 E C -1.623 175.058 176.600 0.134 0.000 1.088 74 E CA -0.501 55.928 56.400 0.049 0.000 0.850 74 E CB 1.096 30.762 29.700 -0.057 0.000 1.267 74 E HN 0.050 nan 8.360 nan 0.000 0.438 75 F N -0.649 119.314 119.950 0.023 0.000 2.764 75 F HA 0.805 5.332 4.527 -0.000 0.000 0.347 75 F C 0.522 176.332 175.800 0.018 0.000 1.151 75 F CA -0.703 57.315 58.000 0.030 0.000 1.021 75 F CB 0.422 39.450 39.000 0.046 0.000 1.438 75 F HN 0.388 nan 8.300 nan 0.000 0.516 76 G N 1.121 109.967 108.800 0.076 0.000 2.239 76 G HA2 0.469 4.428 3.960 -0.000 0.000 0.278 76 G HA3 0.469 4.428 3.960 -0.000 0.000 0.278 76 G C -0.602 174.054 174.900 -0.407 0.000 1.071 76 G CA 0.646 45.700 45.100 -0.076 0.000 1.198 76 G HN 1.552 nan 8.290 nan 0.000 0.410 77 V N -0.787 118.856 119.914 -0.452 0.000 3.225 77 V HA 0.783 4.902 4.120 -0.000 0.000 0.298 77 V C 0.430 176.361 176.094 -0.270 0.000 1.674 77 V CA -0.109 61.930 62.300 -0.435 0.000 1.015 77 V CB 0.968 32.360 31.823 -0.719 0.000 1.104 77 V HN 0.863 nan 8.190 nan 0.000 0.482 78 T N -0.781 113.647 114.554 -0.211 0.000 3.405 78 T HA 0.491 4.841 4.350 -0.000 0.000 0.282 78 T C 0.413 175.018 174.700 -0.159 0.000 1.198 78 T CA 0.334 62.351 62.100 -0.137 0.000 0.959 78 T CB 0.101 68.923 68.868 -0.077 0.000 2.368 78 T HN 1.367 nan 8.240 nan 0.000 0.519 79 K N 0.464 120.798 120.400 -0.109 0.000 2.138 79 K HA 0.656 4.976 4.320 -0.000 0.000 0.251 79 K C -0.627 175.800 176.600 -0.288 0.000 1.015 79 K CA -0.730 55.498 56.287 -0.097 0.000 0.917 79 K CB 0.730 33.246 32.500 0.027 0.000 1.021 79 K HN 0.865 nan 8.250 nan 0.000 0.485 80 A N 0.899 123.643 122.820 -0.127 0.000 2.609 80 A HA 0.656 4.976 4.320 -0.000 0.000 0.291 80 A C -1.086 176.583 177.584 0.141 0.000 1.096 80 A CA -1.098 50.857 52.037 -0.137 0.000 0.684 80 A CB 1.332 20.256 19.000 -0.126 0.000 1.282 80 A HN 0.930 nan 8.150 nan 0.000 0.412 81 R N -1.193 119.417 120.500 0.184 0.000 3.515 81 R HA 0.487 4.826 4.340 -0.000 0.000 0.239 81 R C -0.388 176.045 176.300 0.222 0.000 1.336 81 R CA -0.366 55.781 56.100 0.079 0.000 0.959 81 R CB -0.419 29.822 30.300 -0.099 0.000 1.524 81 R HN 0.643 nan 8.270 nan 0.000 0.466 82 W N 1.123 122.438 121.300 0.025 0.000 1.843 82 W HA 0.420 5.080 4.660 -0.000 0.000 0.515 82 W C -1.729 174.784 176.519 -0.010 0.000 1.221 82 W CA -0.774 56.601 57.345 0.050 0.000 1.006 82 W CB -2.068 27.448 29.460 0.093 0.000 2.446 82 W HN 0.264 nan 8.180 nan 0.000 0.655 83 P HA 0.362 nan 4.420 nan 0.000 0.282 83 P C -0.701 176.753 177.300 0.257 0.000 1.259 83 P CA -0.176 63.109 63.100 0.309 0.000 0.826 83 P CB 1.082 32.873 31.700 0.152 0.000 1.064 84 A N 1.842 124.834 122.820 0.288 0.000 2.257 84 A HA 0.565 4.885 4.320 -0.000 0.000 0.289 84 A C 0.593 178.253 177.584 0.127 0.000 1.095 84 A CA 0.162 52.276 52.037 0.127 0.000 0.836 84 A CB -0.129 18.900 19.000 0.048 0.000 1.111 84 A HN 0.499 nan 8.150 nan 0.000 0.497 85 K N -1.402 119.057 120.400 0.100 0.000 4.018 85 K HA -0.235 4.085 4.320 -0.000 0.000 0.416 85 K C 1.659 178.330 176.600 0.119 0.000 0.464 85 K CA 2.857 59.217 56.287 0.121 0.000 1.816 85 K CB -2.198 30.364 32.500 0.103 0.000 0.928 85 K HN 1.035 nan 8.250 nan 0.000 0.497 86 S N 0.133 115.880 115.700 0.078 0.000 2.377 86 S HA 0.096 4.566 4.470 -0.000 0.000 0.223 86 S C 0.943 175.573 174.600 0.049 0.000 1.030 86 S CA 0.658 58.885 58.200 0.043 0.000 0.970 86 S CB 0.031 63.215 63.200 -0.027 0.000 0.830 86 S HN 0.090 nan 8.310 nan 0.000 0.473 87 V N 3.714 123.650 119.914 0.037 0.000 2.461 87 V HA 0.571 4.691 4.120 -0.000 0.000 0.275 87 V C -0.035 176.081 176.094 0.037 0.000 1.047 87 V CA -0.444 61.866 62.300 0.016 0.000 0.955 87 V CB 0.364 32.185 31.823 -0.004 0.000 0.988 87 V HN 0.669 nan 8.190 nan 0.000 0.471 88 K N 5.279 125.694 120.400 0.026 0.000 7.140 88 K HA -0.160 4.160 4.320 -0.000 0.000 0.736 88 K C -0.402 176.278 176.600 0.133 0.000 2.402 88 K CA -0.058 56.246 56.287 0.029 0.000 1.819 88 K CB -0.903 31.636 32.500 0.065 0.000 2.719 88 K HN 0.655 nan 8.250 nan 0.000 0.294 89 F N 0.733 120.682 119.950 -0.001 0.000 3.034 89 F HA -0.319 4.208 4.527 -0.000 0.000 0.286 89 F C 1.280 177.082 175.800 0.005 0.000 0.804 89 F CA 1.320 59.325 58.000 0.008 0.000 1.161 89 F CB -1.412 37.600 39.000 0.020 0.000 1.317 89 F HN 0.398 nan 8.300 nan 0.000 0.453 90 V N -2.616 117.317 119.914 0.031 0.000 3.570 90 V HA 0.079 4.199 4.120 -0.000 0.000 0.193 90 V C 0.884 176.951 176.094 -0.044 0.000 1.386 90 V CA 0.527 62.831 62.300 0.007 0.000 1.285 90 V CB -0.065 31.754 31.823 -0.006 0.000 1.237 90 V HN 0.124 nan 8.190 nan 0.000 0.553 91 Q N 1.101 120.863 119.800 -0.065 0.000 2.311 91 Q HA 0.332 4.671 4.340 -0.000 0.000 0.272 91 Q C 0.944 176.836 176.000 -0.180 0.000 1.012 91 Q CA 1.433 57.179 55.803 -0.094 0.000 0.891 91 Q CB 0.829 29.515 28.738 -0.087 0.000 1.201 91 Q HN 0.770 nan 8.270 nan 0.000 0.391 92 G N 3.599 112.298 108.800 -0.169 0.000 2.493 92 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.206 92 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.206 92 G C 0.553 175.366 174.900 -0.146 0.000 1.109 92 G CA 0.348 45.306 45.100 -0.237 0.000 0.689 92 G HN 0.663 nan 8.290 nan 0.000 0.516 93 L N 1.373 122.537 121.223 -0.098 0.000 2.109 93 L HA 0.362 4.702 4.340 -0.000 0.000 0.207 93 L C 2.486 179.344 176.870 -0.019 0.000 1.086 93 L CA 2.632 57.457 54.840 -0.025 0.000 0.760 93 L CB -0.677 41.394 42.059 0.019 0.000 0.910 93 L HN 0.699 nan 8.230 nan 0.000 0.437 94 L N -0.872 120.333 121.223 -0.030 0.000 2.240 94 L HA -0.025 4.315 4.340 -0.000 0.000 0.211 94 L C 2.330 179.184 176.870 -0.027 0.000 1.106 94 L CA 1.909 56.738 54.840 -0.018 0.000 0.793 94 L CB -1.891 40.160 42.059 -0.014 0.000 0.927 94 L HN 0.508 nan 8.230 nan 0.000 0.446 95 Q N 1.943 121.714 119.800 -0.048 0.000 2.020 95 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 95 Q C 1.277 177.256 176.000 -0.034 0.000 0.982 95 Q CA 1.219 56.994 55.803 -0.047 0.000 0.838 95 Q CB -0.285 28.414 28.738 -0.065 0.000 0.899 95 Q HN 0.790 nan 8.270 nan 0.000 0.423 96 N N 0.097 118.776 118.700 -0.034 0.000 2.453 96 N HA 0.095 4.835 4.740 -0.000 0.000 0.253 96 N C -0.926 174.578 175.510 -0.009 0.000 1.252 96 N CA 0.950 53.989 53.050 -0.019 0.000 0.917 96 N CB 0.311 38.789 38.487 -0.015 0.000 1.117 96 N HN 0.480 nan 8.380 nan 0.000 0.442 97 A N 0.903 123.723 122.820 -0.000 0.000 1.977 97 A HA 0.279 4.598 4.320 -0.000 0.000 0.256 97 A C 0.396 177.980 177.584 -0.001 0.000 1.365 97 A CA 0.912 52.953 52.037 0.007 0.000 0.721 97 A CB -2.077 16.933 19.000 0.018 0.000 1.192 97 A HN 2.174 nan 8.150 nan 0.000 0.289 98 A N 2.220 125.036 122.820 -0.007 0.000 2.435 98 A HA 0.709 5.029 4.320 -0.000 0.000 0.686 98 A C 0.909 178.483 177.584 -0.016 0.000 0.138 98 A CA 0.845 52.873 52.037 -0.015 0.000 0.025 98 A CB -1.837 17.152 19.000 -0.018 0.000 3.974 98 A HN 3.047 nan 8.150 nan 0.000 0.548 99 A N 0.517 123.326 122.820 -0.018 0.000 4.284 99 A HA -0.322 3.998 4.320 -0.000 0.000 0.318 99 A C 1.887 179.463 177.584 -0.012 0.000 1.954 99 A CA 2.430 54.456 52.037 -0.017 0.000 0.810 99 A CB -2.189 16.799 19.000 -0.019 0.000 1.361 99 A HN 2.929 nan 8.150 nan 0.000 0.492 100 N N 1.765 120.460 118.700 -0.009 0.000 2.272 100 N HA 0.031 4.770 4.740 -0.000 0.000 0.185 100 N C 1.720 177.228 175.510 -0.004 0.000 1.014 100 N CA 2.803 55.849 53.050 -0.005 0.000 0.870 100 N CB -0.968 37.519 38.487 -0.001 0.000 0.975 100 N HN 1.543 nan 8.380 nan 0.000 0.433 101 A N 1.347 124.164 122.820 -0.006 0.000 1.877 101 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 101 A C 2.178 179.756 177.584 -0.009 0.000 1.186 101 A CA 1.549 53.582 52.037 -0.007 0.000 0.620 101 A CB -0.713 18.280 19.000 -0.011 0.000 0.822 101 A HN 0.389 nan 8.150 nan 0.000 0.443 102 E N 0.373 120.566 120.200 -0.012 0.000 2.153 102 E HA -0.135 4.214 4.350 -0.000 0.000 0.194 102 E C 2.160 178.754 176.600 -0.010 0.000 0.988 102 E CA 1.149 57.541 56.400 -0.013 0.000 0.811 102 E CB -0.308 29.383 29.700 -0.015 0.000 0.746 102 E HN 0.470 nan 8.360 nan 0.000 0.466 103 A N 1.540 124.355 122.820 -0.008 0.000 1.908 103 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 103 A C 1.646 179.227 177.584 -0.005 0.000 1.181 103 A CA 0.980 53.013 52.037 -0.006 0.000 0.627 103 A CB -0.269 18.728 19.000 -0.005 0.000 0.818 103 A HN 0.010 nan 8.150 nan 0.000 0.445 104 K N 1.123 121.520 120.400 -0.004 0.000 2.270 104 K HA 0.257 4.576 4.320 -0.000 0.000 0.276 104 K C 0.145 176.743 176.600 -0.005 0.000 1.023 104 K CA 0.252 56.537 56.287 -0.003 0.000 0.955 104 K CB 0.696 33.195 32.500 -0.001 0.000 0.975 104 K HN 0.149 nan 8.250 nan 0.000 0.471 105 G N 5.895 114.693 108.800 -0.005 0.000 2.367 105 G HA2 0.389 4.349 3.960 -0.000 0.000 0.282 105 G HA3 0.389 4.349 3.960 -0.000 0.000 0.282 105 G C -0.330 174.566 174.900 -0.007 0.000 1.140 105 G CA -0.141 44.956 45.100 -0.006 0.000 1.088 105 G HN 0.460 nan 8.290 nan 0.000 0.431 106 L N 0.064 121.281 121.223 -0.011 0.000 2.643 106 L HA 0.431 4.771 4.340 -0.000 0.000 0.256 106 L C -1.508 175.349 176.870 -0.022 0.000 0.931 106 L CA -1.245 53.587 54.840 -0.014 0.000 0.895 106 L CB 1.111 43.163 42.059 -0.011 0.000 1.430 106 L HN 0.144 nan 8.230 nan 0.000 0.419 107 D N 2.165 122.547 120.400 -0.030 0.000 2.401 107 D HA 0.408 5.048 4.640 -0.000 0.000 0.254 107 D C 1.256 177.528 176.300 -0.047 0.000 1.192 107 D CA 0.672 54.649 54.000 -0.038 0.000 0.885 107 D CB 2.063 42.835 40.800 -0.047 0.000 1.147 107 D HN 0.743 nan 8.370 nan 0.000 0.478 108 A N 3.192 125.989 122.820 -0.039 0.000 1.902 108 A HA -0.090 4.229 4.320 -0.000 0.000 0.217 108 A C 1.342 178.893 177.584 -0.056 0.000 1.181 108 A CA 1.004 53.018 52.037 -0.040 0.000 0.623 108 A CB -0.364 18.618 19.000 -0.030 0.000 0.818 108 A HN 0.533 nan 8.150 nan 0.000 0.443 109 T N 0.959 115.478 114.554 -0.059 0.000 2.748 109 T HA 0.360 4.709 4.350 -0.000 0.000 0.304 109 T C 0.418 175.044 174.700 -0.124 0.000 1.041 109 T CA 0.435 62.490 62.100 -0.074 0.000 1.033 109 T CB 0.369 69.202 68.868 -0.057 0.000 0.995 109 T HN 0.767 nan 8.240 nan 0.000 0.536 110 K N -0.520 119.767 120.400 -0.188 0.000 1.850 110 K HA -0.293 4.027 4.320 -0.000 0.000 0.415 110 K C -0.401 175.961 176.600 -0.398 0.000 1.767 110 K CA 0.223 56.296 56.287 -0.357 0.000 0.759 110 K CB -1.816 30.533 32.500 -0.253 0.000 1.141 110 K HN 0.757 nan 8.250 nan 0.000 0.757 111 L N -1.037 119.945 121.223 -0.401 0.000 3.546 111 L HA -0.190 4.149 4.340 -0.000 0.000 0.668 111 L C -0.107 176.639 176.870 -0.207 0.000 1.139 111 L CA 1.189 55.896 54.840 -0.221 0.000 1.122 111 L CB -2.119 39.880 42.059 -0.100 0.000 1.545 111 L HN 0.480 nan 8.230 nan 0.000 0.851 112 Y N -0.326 119.992 120.300 0.030 0.000 2.511 112 Y HA 0.259 4.808 4.550 -0.000 0.000 0.332 112 Y C 0.956 176.885 175.900 0.048 0.000 1.177 112 Y CA 0.015 58.138 58.100 0.038 0.000 1.422 112 Y CB 0.581 39.047 38.460 0.010 0.000 1.271 112 Y HN 0.245 nan 8.280 nan 0.000 0.550 113 V N 4.251 124.305 119.914 0.233 0.000 2.409 113 V HA -0.062 4.058 4.120 -0.000 0.000 0.270 113 V C 1.046 177.229 176.094 0.149 0.000 1.019 113 V CA 0.944 63.341 62.300 0.162 0.000 1.066 113 V CB 0.484 32.398 31.823 0.152 0.000 1.021 113 V HN 1.046 nan 8.190 nan 0.000 0.476 114 S N 4.734 120.517 115.700 0.138 0.000 2.345 114 S HA -0.067 4.403 4.470 -0.000 0.000 0.220 114 S C 0.795 175.492 174.600 0.162 0.000 1.031 114 S CA 1.364 59.645 58.200 0.135 0.000 0.996 114 S CB -0.096 63.181 63.200 0.129 0.000 0.882 114 S HN 0.960 nan 8.310 nan 0.000 0.445 115 H N -0.636 118.473 119.070 0.065 0.000 2.908 115 H HA 0.651 5.207 4.556 -0.000 0.000 0.350 115 H C -0.207 175.161 175.328 0.067 0.000 1.217 115 H CA -0.466 55.618 56.048 0.060 0.000 1.168 115 H CB 1.429 31.220 29.762 0.050 0.000 1.891 115 H HN 0.243 nan 8.280 nan 0.000 0.566 116 I N -1.267 119.159 120.570 -0.241 0.000 3.631 116 I HA 0.468 4.638 4.170 -0.000 0.000 0.294 116 I C -0.942 175.212 176.117 0.062 0.000 1.154 116 I CA -0.901 60.365 61.300 -0.056 0.000 1.092 116 I CB 1.113 39.051 38.000 -0.103 0.000 1.367 116 I HN 0.766 nan 8.210 nan 0.000 0.470 117 Q N 0.616 120.450 119.800 0.056 0.000 3.078 117 Q HA 0.801 5.141 4.340 -0.000 0.000 0.348 117 Q C -0.610 175.460 176.000 0.117 0.000 0.861 117 Q CA -0.583 55.285 55.803 0.108 0.000 0.822 117 Q CB 2.322 31.123 28.738 0.105 0.000 1.395 117 Q HN 0.963 nan 8.270 nan 0.000 0.497 118 V N -0.351 119.652 119.914 0.147 0.000 5.503 118 V HA 0.095 4.214 4.120 -0.000 0.000 0.285 118 V C -1.950 174.185 176.094 0.068 0.000 1.679 118 V CA 0.789 63.292 62.300 0.339 0.000 0.879 118 V CB -0.586 31.412 31.823 0.291 0.000 1.082 118 V HN 1.314 nan 8.190 nan 0.000 0.538 119 N N 1.945 120.510 118.700 -0.224 0.000 2.513 119 N HA -0.203 4.537 4.740 -0.000 0.000 0.300 119 N C -0.556 174.466 175.510 -0.813 0.000 1.359 119 N CA 1.491 54.225 53.050 -0.526 0.000 0.673 119 N CB -1.687 36.581 38.487 -0.364 0.000 0.980 119 N HN 0.879 nan 8.380 nan 0.000 0.515 120 Q N 0.567 119.781 119.800 -0.976 0.000 2.330 120 Q HA 0.485 4.825 4.340 -0.000 0.000 0.279 120 Q C 0.635 176.511 176.000 -0.208 0.000 1.024 120 Q CA 0.621 55.996 55.803 -0.714 0.000 0.900 120 Q CB 0.604 28.992 28.738 -0.583 0.000 1.221 120 Q HN 0.820 nan 8.270 nan 0.000 0.396 121 A N 4.328 127.159 122.820 0.017 0.000 2.263 121 A HA 0.719 5.039 4.320 -0.000 0.000 0.318 121 A C -2.323 175.245 177.584 -0.026 0.000 1.111 121 A CA -1.599 50.518 52.037 0.132 0.000 0.901 121 A CB 0.229 19.396 19.000 0.278 0.000 1.280 121 A HN 0.522 nan 8.150 nan 0.000 0.503 122 P HA 0.177 nan 4.420 nan 0.000 0.271 122 P C -0.777 176.406 177.300 -0.194 0.000 1.218 122 P CA -0.302 62.725 63.100 -0.122 0.000 0.780 122 P CB 0.547 32.181 31.700 -0.109 0.000 0.901 123 K N 2.515 122.829 120.400 -0.144 0.000 2.180 123 K HA 0.179 4.499 4.320 -0.000 0.000 0.251 123 K C 0.338 176.838 176.600 -0.167 0.000 1.014 123 K CA -0.144 56.058 56.287 -0.141 0.000 0.913 123 K CB 0.273 32.715 32.500 -0.096 0.000 1.008 123 K HN 0.364 nan 8.250 nan 0.000 0.490 124 Q N 0.965 120.680 119.800 -0.141 0.000 2.544 124 Q HA 0.152 4.492 4.340 -0.000 0.000 0.194 124 Q C 0.137 176.095 176.000 -0.071 0.000 1.104 124 Q CA -0.115 55.622 55.803 -0.110 0.000 1.131 124 Q CB 0.305 29.005 28.738 -0.064 0.000 1.210 124 Q HN 0.502 nan 8.270 nan 0.000 0.639 125 R N 0.869 121.347 120.500 -0.037 0.000 2.679 125 R HA 0.166 4.506 4.340 -0.000 0.000 0.269 125 R C 0.580 176.883 176.300 0.005 0.000 1.076 125 R CA -0.331 55.761 56.100 -0.013 0.000 1.160 125 R CB 0.401 30.704 30.300 0.006 0.000 1.054 125 R HN 0.491 nan 8.270 nan 0.000 0.507 126 R N 1.103 121.615 120.500 0.020 0.000 2.797 126 R HA 0.479 4.818 4.340 -0.000 0.000 0.251 126 R C -0.359 175.997 176.300 0.093 0.000 1.107 126 R CA -0.845 55.284 56.100 0.048 0.000 1.084 126 R CB 0.633 30.952 30.300 0.032 0.000 1.205 126 R HN 0.328 nan 8.270 nan 0.000 0.515 127 R N -0.283 120.311 120.500 0.156 0.000 2.596 127 R HA 0.561 4.901 4.340 -0.000 0.000 0.267 127 R C -0.480 175.897 176.300 0.129 0.000 1.026 127 R CA -0.686 55.509 56.100 0.159 0.000 1.087 127 R CB 1.303 31.729 30.300 0.210 0.000 1.132 127 R HN 0.776 nan 8.270 nan 0.000 0.531 128 T N 0.775 115.405 114.554 0.128 0.000 2.912 128 T HA 0.635 4.985 4.350 -0.000 0.000 0.299 128 T C -1.593 173.240 174.700 0.221 0.000 1.052 128 T CA -0.498 61.676 62.100 0.124 0.000 0.996 128 T CB 1.298 70.216 68.868 0.084 0.000 1.070 128 T HN 0.475 nan 8.240 nan 0.000 0.465 129 Y N 0.986 121.293 120.300 0.011 0.000 2.823 129 Y HA 0.321 4.870 4.550 -0.000 0.000 0.377 129 Y C -0.916 174.987 175.900 0.005 0.000 1.158 129 Y CA -1.120 56.980 58.100 0.000 0.000 1.269 129 Y CB 0.951 39.402 38.460 -0.015 0.000 1.444 129 Y HN 0.802 nan 8.280 nan 0.000 0.497 130 R N 2.867 122.883 120.500 -0.806 0.000 3.139 130 R HA 1.050 5.389 4.340 -0.000 0.000 0.218 130 R C -0.753 175.505 176.300 -0.070 0.000 1.637 130 R CA -0.199 55.705 56.100 -0.327 0.000 0.971 130 R CB 1.216 31.293 30.300 -0.371 0.000 2.211 130 R HN 1.100 nan 8.270 nan 0.000 0.535 131 A N -0.922 121.872 122.820 -0.044 0.000 4.422 131 A HA 0.092 4.412 4.320 -0.000 0.000 0.098 131 A C 0.899 178.502 177.584 0.032 0.000 1.323 131 A CA 0.182 52.251 52.037 0.054 0.000 2.314 131 A CB -0.820 18.237 19.000 0.094 0.000 2.799 131 A HN 0.849 nan 8.150 nan 0.000 1.229 132 H N -0.159 118.906 119.070 -0.007 0.000 2.319 132 H HA 0.256 4.811 4.556 -0.001 0.000 0.299 132 H C 0.903 176.215 175.328 -0.027 0.000 1.092 132 H CA 2.749 58.789 56.048 -0.013 0.000 1.302 132 H CB 0.153 29.911 29.762 -0.007 0.000 1.373 132 H HN 1.249 nan 8.280 nan 0.000 0.497 133 G N -0.943 107.931 108.800 0.124 0.000 2.287 133 G HA2 0.473 4.433 3.960 -0.000 0.000 0.303 133 G HA3 0.473 4.433 3.960 -0.000 0.000 0.303 133 G C -1.557 173.360 174.900 0.028 0.000 2.212 133 G CA -0.673 44.451 45.100 0.040 0.000 0.928 133 G HN 0.327 nan 8.290 nan 0.000 0.440 134 R N 0.447 120.939 120.500 -0.014 0.000 2.993 134 R HA 0.659 4.999 4.340 -0.000 0.000 0.288 134 R C -1.986 174.299 176.300 -0.025 0.000 0.982 134 R CA -0.907 55.190 56.100 -0.005 0.000 0.832 134 R CB 0.513 30.825 30.300 0.019 0.000 1.340 134 R HN 1.316 nan 8.270 nan 0.000 0.516 135 I N -1.193 119.375 120.570 -0.002 0.000 2.722 135 I HA 0.663 4.833 4.170 -0.000 0.000 0.295 135 I C -1.216 174.923 176.117 0.037 0.000 1.161 135 I CA -0.588 60.717 61.300 0.010 0.000 1.032 135 I CB 2.491 40.490 38.000 -0.003 0.000 1.244 135 I HN 0.510 nan 8.210 nan 0.000 0.421 136 N N 3.448 122.189 118.700 0.068 0.000 2.295 136 N HA 0.502 5.242 4.740 -0.000 0.000 0.293 136 N C -1.362 174.211 175.510 0.105 0.000 1.040 136 N CA -1.093 52.006 53.050 0.081 0.000 0.840 136 N CB 1.885 40.434 38.487 0.104 0.000 1.468 136 N HN 0.636 nan 8.380 nan 0.000 0.478 137 K N 1.455 121.902 120.400 0.079 0.000 2.379 137 K HA 0.112 4.432 4.320 -0.000 0.000 0.284 137 K C -1.223 175.445 176.600 0.114 0.000 1.044 137 K CA -0.015 56.319 56.287 0.079 0.000 0.974 137 K CB 0.332 32.850 32.500 0.030 0.000 0.962 137 K HN 0.635 nan 8.250 nan 0.000 0.474 138 Y N 1.712 122.023 120.300 0.019 0.000 2.338 138 Y HA 0.395 4.944 4.550 -0.000 0.000 0.328 138 Y C -0.870 175.037 175.900 0.012 0.000 0.965 138 Y CA -0.572 57.538 58.100 0.017 0.000 1.208 138 Y CB 1.362 39.835 38.460 0.023 0.000 1.132 138 Y HN 0.916 nan 8.280 nan 0.000 0.469 139 E N 2.364 122.257 120.200 -0.512 0.000 2.409 139 E HA 0.436 4.786 4.350 -0.000 0.000 0.280 139 E C -1.521 174.863 176.600 -0.360 0.000 1.079 139 E CA -0.546 55.635 56.400 -0.366 0.000 0.840 139 E CB 1.351 30.973 29.700 -0.131 0.000 1.309 139 E HN 0.496 nan 8.360 nan 0.000 0.447 140 S N 0.351 115.913 115.700 -0.229 0.000 2.690 140 S HA 0.782 5.251 4.470 -0.000 0.000 0.291 140 S C -0.416 174.138 174.600 -0.077 0.000 1.138 140 S CA -0.718 57.394 58.200 -0.147 0.000 1.013 140 S CB 1.524 64.672 63.200 -0.086 0.000 1.053 140 S HN 0.306 nan 8.310 nan 0.000 0.539 141 S N 3.153 118.841 115.700 -0.020 0.000 2.457 141 S HA 0.532 5.002 4.470 -0.000 0.000 0.289 141 S C -2.440 172.198 174.600 0.063 0.000 1.163 141 S CA -1.044 57.163 58.200 0.011 0.000 1.078 141 S CB 0.884 64.116 63.200 0.054 0.000 0.987 141 S HN 0.618 nan 8.310 nan 0.000 0.482 142 P HA 0.306 nan 4.420 nan 0.000 0.276 142 P C -0.925 176.479 177.300 0.173 0.000 1.244 142 P CA -0.548 62.620 63.100 0.112 0.000 0.801 142 P CB 0.913 32.653 31.700 0.067 0.000 1.006 143 S N 0.072 115.927 115.700 0.258 0.000 2.549 143 S HA 0.591 5.060 4.470 -0.000 0.000 0.280 143 S C -0.839 173.930 174.600 0.280 0.000 1.109 143 S CA -0.758 57.596 58.200 0.256 0.000 0.905 143 S CB 1.334 64.851 63.200 0.529 0.000 1.081 143 S HN 0.650 nan 8.310 nan 0.000 0.477 144 H N 1.720 120.879 119.070 0.149 0.000 2.609 144 H HA 0.704 5.260 4.556 -0.000 0.000 0.344 144 H C -0.580 174.831 175.328 0.139 0.000 1.040 144 H CA -0.981 55.146 56.048 0.131 0.000 1.216 144 H CB 0.902 30.722 29.762 0.096 0.000 1.529 144 H HN 0.891 nan 8.280 nan 0.000 0.519 145 I N 0.194 120.864 120.570 0.168 0.000 2.982 145 I HA 0.705 4.875 4.170 -0.000 0.000 0.312 145 I C -0.864 175.336 176.117 0.139 0.000 1.041 145 I CA -1.246 60.127 61.300 0.122 0.000 1.053 145 I CB 2.301 40.382 38.000 0.135 0.000 1.248 145 I HN 0.640 nan 8.210 nan 0.000 0.471 146 E N 2.968 123.241 120.200 0.121 0.000 2.331 146 E HA 0.667 5.017 4.350 -0.000 0.000 0.275 146 E C -1.571 175.098 176.600 0.114 0.000 0.895 146 E CA -0.799 55.674 56.400 0.122 0.000 0.753 146 E CB 2.323 32.102 29.700 0.132 0.000 1.216 146 E HN 0.674 nan 8.360 nan 0.000 0.434 147 L N 2.322 123.605 121.223 0.100 0.000 2.293 147 L HA 0.750 5.090 4.340 -0.000 0.000 0.264 147 L C -0.648 176.285 176.870 0.104 0.000 1.029 147 L CA -0.699 54.197 54.840 0.094 0.000 0.897 147 L CB 1.784 43.884 42.059 0.069 0.000 1.497 147 L HN 0.709 nan 8.230 nan 0.000 0.495 148 V N -1.443 118.531 119.914 0.100 0.000 6.590 148 V HA 0.609 4.729 4.120 -0.000 0.000 0.138 148 V C -0.118 176.023 176.094 0.079 0.000 1.352 148 V CA 0.477 62.840 62.300 0.104 0.000 1.047 148 V CB 1.153 33.065 31.823 0.148 0.000 2.186 148 V HN 0.759 nan 8.190 nan 0.000 0.323 149 V N -2.417 117.547 119.914 0.083 0.000 5.434 149 V HA 0.847 4.967 4.120 -0.000 0.000 0.314 149 V C -0.307 175.823 176.094 0.061 0.000 1.666 149 V CA 0.453 62.790 62.300 0.061 0.000 0.768 149 V CB 0.888 32.742 31.823 0.052 0.000 1.288 149 V HN 1.019 nan 8.190 nan 0.000 0.436 150 T N -2.080 112.505 114.554 0.051 0.000 2.618 150 T HA 0.539 4.889 4.350 -0.000 0.000 0.286 150 T C -0.129 174.603 174.700 0.053 0.000 1.027 150 T CA 0.188 62.313 62.100 0.041 0.000 1.063 150 T CB 1.312 70.186 68.868 0.009 0.000 1.440 150 T HN 1.411 nan 8.240 nan 0.000 0.505 151 E N 0.000 120.225 120.200 0.041 0.000 2.725 151 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 151 E CA 0.000 56.430 56.400 0.050 0.000 0.976 151 E CB 0.000 29.720 29.700 0.034 0.000 0.812 151 E HN 0.000 nan 8.360 nan 0.000 0.440