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 3eoi_1_A DATA FIRST_RESID 2 DATA SEQUENCE LSRTVHHQQT AEITQQAADF IRYMNAINDY LYQHPERRAA GGQLTSAQLG DATA SEQUENCE LPATKNVSHL ISQQRVFVWA KEKPGLMGAL LEQSGDSALL ARVENGRLLD DATA SEQUENCE THGRRISITL PAVIPDQVII WMN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.871 176.870 0.001 0.000 1.165 2 L CA 0.000 54.842 54.840 0.002 0.000 0.813 2 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 3 S N 2.655 118.359 115.700 0.006 0.000 2.513 3 S HA 0.516 4.986 4.470 -0.000 0.000 0.276 3 S C 0.846 175.433 174.600 -0.022 0.000 1.254 3 S CA -0.482 57.718 58.200 -0.000 0.000 1.053 3 S CB 0.949 64.163 63.200 0.025 0.000 0.958 3 S HN 0.864 nan 8.310 nan 0.000 0.491 4 R N 1.731 122.205 120.500 -0.044 0.000 2.362 4 R HA 0.094 4.434 4.340 -0.000 0.000 0.227 4 R C 0.429 176.660 176.300 -0.115 0.000 0.905 4 R CA 0.108 56.171 56.100 -0.060 0.000 1.067 4 R CB -0.038 30.235 30.300 -0.045 0.000 1.078 4 R HN 0.764 nan 8.270 nan 0.000 0.516 5 T N -0.799 113.652 114.554 -0.172 0.000 2.902 5 T HA 0.144 4.494 4.350 -0.000 0.000 0.301 5 T C 0.463 174.876 174.700 -0.480 0.000 1.012 5 T CA -0.461 61.452 62.100 -0.311 0.000 1.151 5 T CB 1.412 70.069 68.868 -0.352 0.000 0.946 5 T HN -0.226 nan 8.240 nan 0.000 0.542 6 V N 5.123 124.828 119.914 -0.349 0.000 2.368 6 V HA 0.239 4.359 4.120 -0.000 0.000 0.266 6 V C 0.375 176.262 176.094 -0.345 0.000 1.045 6 V CA -0.644 61.484 62.300 -0.287 0.000 0.899 6 V CB -0.547 31.198 31.823 -0.130 0.000 1.006 6 V HN 0.941 nan 8.190 nan 0.000 0.470 7 H N 2.885 121.837 119.070 -0.196 0.000 2.505 7 H HA 0.455 5.011 4.556 0.000 0.000 0.358 7 H C 0.437 175.619 175.328 -0.243 0.000 1.304 7 H CA -0.226 55.619 56.048 -0.339 0.000 1.393 7 H CB 0.246 29.594 29.762 -0.689 0.000 1.591 7 H HN 0.862 nan 8.280 nan 0.000 0.595 8 H N -1.179 117.979 119.070 0.146 0.000 2.880 8 H HA -0.169 4.388 4.556 0.001 0.000 0.304 8 H C -0.364 174.993 175.328 0.048 0.000 1.259 8 H CA 0.122 56.216 56.048 0.078 0.000 1.153 8 H CB -1.439 28.364 29.762 0.069 0.000 1.395 8 H HN 0.605 nan 8.280 nan 0.000 0.420 9 Q N 0.504 120.379 119.800 0.126 0.000 2.286 9 Q HA 0.033 4.373 4.340 -0.000 0.000 0.281 9 Q C 1.187 177.224 176.000 0.061 0.000 0.897 9 Q CA -0.219 55.627 55.803 0.073 0.000 1.023 9 Q CB 0.496 29.255 28.738 0.035 0.000 1.151 9 Q HN 0.456 nan 8.270 nan 0.000 0.445 10 Q N -0.237 119.607 119.800 0.073 0.000 2.061 10 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 10 Q C 1.854 177.875 176.000 0.035 0.000 0.984 10 Q CA 2.029 57.863 55.803 0.052 0.000 0.846 10 Q CB -0.160 28.607 28.738 0.049 0.000 0.902 10 Q HN 0.317 nan 8.270 nan 0.000 0.421 11 T N 0.227 114.800 114.554 0.031 0.000 2.777 11 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 11 T C 1.791 176.503 174.700 0.019 0.000 1.040 11 T CA 1.133 63.245 62.100 0.020 0.000 1.141 11 T CB -0.440 68.438 68.868 0.017 0.000 0.868 11 T HN 0.422 nan 8.240 nan 0.000 0.444 12 A N 1.661 124.494 122.820 0.022 0.000 1.908 12 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 12 A C 2.177 179.773 177.584 0.020 0.000 1.181 12 A CA 1.871 53.919 52.037 0.018 0.000 0.627 12 A CB -0.602 18.409 19.000 0.018 0.000 0.818 12 A HN 0.583 nan 8.150 nan 0.000 0.445 13 E N -0.232 119.982 120.200 0.024 0.000 2.051 13 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 13 E C 2.007 178.622 176.600 0.025 0.000 0.991 13 E CA 1.586 58.001 56.400 0.026 0.000 0.799 13 E CB -0.450 29.268 29.700 0.031 0.000 0.748 13 E HN 0.904 nan 8.360 nan 0.000 0.449 14 I N -1.020 119.563 120.570 0.021 0.000 2.439 14 I HA -0.131 4.039 4.170 -0.000 0.000 0.251 14 I C 2.039 178.163 176.117 0.011 0.000 1.139 14 I CA 1.114 62.422 61.300 0.015 0.000 1.438 14 I CB -0.439 37.565 38.000 0.006 0.000 1.085 14 I HN -0.110 nan 8.210 nan 0.000 0.427 15 T N 0.655 115.215 114.554 0.011 0.000 2.746 15 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 15 T C 1.853 176.564 174.700 0.017 0.000 1.039 15 T CA 2.165 64.270 62.100 0.009 0.000 1.142 15 T CB -0.276 68.597 68.868 0.008 0.000 0.866 15 T HN 0.397 nan 8.240 nan 0.000 0.444 16 Q N 0.870 120.684 119.800 0.023 0.000 2.123 16 Q HA -0.058 4.282 4.340 -0.000 0.000 0.199 16 Q C 2.260 178.289 176.000 0.049 0.000 0.966 16 Q CA 1.424 57.247 55.803 0.032 0.000 0.845 16 Q CB -0.353 28.402 28.738 0.028 0.000 0.907 16 Q HN 0.462 nan 8.270 nan 0.000 0.439 17 Q N -0.300 119.529 119.800 0.049 0.000 2.084 17 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 17 Q C 1.760 177.820 176.000 0.100 0.000 0.978 17 Q CA 2.142 57.989 55.803 0.072 0.000 0.844 17 Q CB -0.627 28.147 28.738 0.060 0.000 0.898 17 Q HN 0.412 nan 8.270 nan 0.000 0.426 18 A N 0.164 123.014 122.820 0.050 0.000 1.930 18 A HA 0.072 4.392 4.320 -0.000 0.000 0.217 18 A C 2.293 179.926 177.584 0.082 0.000 1.175 18 A CA 1.606 53.662 52.037 0.030 0.000 0.627 18 A CB -1.098 17.883 19.000 -0.032 0.000 0.815 18 A HN 0.537 nan 8.150 nan 0.000 0.443 19 A N 0.301 123.158 122.820 0.062 0.000 1.902 19 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 19 A C 1.741 179.382 177.584 0.096 0.000 1.181 19 A CA 1.868 53.940 52.037 0.058 0.000 0.623 19 A CB -0.569 18.451 19.000 0.033 0.000 0.818 19 A HN 0.453 nan 8.150 nan 0.000 0.443 20 D N -0.926 119.551 120.400 0.128 0.000 2.097 20 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 20 D C 1.604 178.060 176.300 0.259 0.000 0.989 20 D CA 1.238 55.355 54.000 0.196 0.000 0.827 20 D CB -0.561 40.334 40.800 0.158 0.000 0.966 20 D HN 0.426 nan 8.370 nan 0.000 0.456 21 F N 1.355 121.332 119.950 0.045 0.000 2.065 21 F HA -0.183 4.344 4.527 0.000 0.000 0.298 21 F C 2.231 178.013 175.800 -0.030 0.000 1.112 21 F CA 1.256 59.260 58.000 0.007 0.000 1.212 21 F CB -0.363 38.629 39.000 -0.014 0.000 0.975 21 F HN -0.114 nan 8.300 nan 0.000 0.476 22 I N -0.382 120.360 120.570 0.286 0.000 2.315 22 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 22 I C 2.634 178.735 176.117 -0.027 0.000 1.117 22 I CA 1.248 62.612 61.300 0.107 0.000 1.404 22 I CB -0.476 37.552 38.000 0.046 0.000 1.071 22 I HN 0.074 nan 8.210 nan 0.000 0.419 23 R N 0.150 120.644 120.500 -0.010 0.000 2.073 23 R HA -0.209 4.131 4.340 -0.000 0.000 0.234 23 R C 2.389 178.556 176.300 -0.222 0.000 1.134 23 R CA 1.893 57.921 56.100 -0.120 0.000 0.952 23 R CB -0.304 29.918 30.300 -0.130 0.000 0.850 23 R HN 0.235 nan 8.270 nan 0.000 0.433 24 Y N 0.175 120.368 120.300 -0.178 0.000 2.163 24 Y HA -0.215 4.335 4.550 -0.000 0.000 0.288 24 Y C 2.517 178.224 175.900 -0.321 0.000 1.136 24 Y CA 1.894 59.848 58.100 -0.244 0.000 1.147 24 Y CB -0.344 37.950 38.460 -0.277 0.000 0.987 24 Y HN 0.101 nan 8.280 nan 0.000 0.509 25 M N 0.242 119.674 119.600 -0.280 0.000 2.151 25 M HA -0.356 4.124 4.480 -0.000 0.000 0.256 25 M C 1.831 177.881 176.300 -0.416 0.000 1.072 25 M CA 2.216 57.205 55.300 -0.520 0.000 1.090 25 M CB -0.300 31.880 32.600 -0.700 0.000 1.294 25 M HN 0.218 nan 8.290 nan 0.000 0.415 26 N N 0.577 119.101 118.700 -0.293 0.000 2.104 26 N HA -0.107 4.633 4.740 -0.000 0.000 0.190 26 N C 1.718 177.152 175.510 -0.126 0.000 1.024 26 N CA 1.826 54.760 53.050 -0.193 0.000 0.853 26 N CB -0.552 37.845 38.487 -0.150 0.000 1.008 26 N HN 0.560 nan 8.380 nan 0.000 0.424 27 A N 0.975 123.706 122.820 -0.147 0.000 1.898 27 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 27 A C 2.358 179.931 177.584 -0.018 0.000 1.181 27 A CA 0.805 52.783 52.037 -0.098 0.000 0.620 27 A CB -0.544 18.344 19.000 -0.186 0.000 0.819 27 A HN 0.209 nan 8.150 nan 0.000 0.442 28 I N -0.358 120.175 120.570 -0.061 0.000 2.202 28 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 28 I C 2.443 178.658 176.117 0.163 0.000 1.091 28 I CA 1.531 62.838 61.300 0.011 0.000 1.368 28 I CB -0.369 37.580 38.000 -0.085 0.000 1.058 28 I HN 0.369 nan 8.210 nan 0.000 0.410 29 N N 1.124 119.909 118.700 0.142 0.000 2.084 29 N HA -0.212 4.528 4.740 -0.000 0.000 0.190 29 N C 1.441 177.068 175.510 0.195 0.000 1.030 29 N CA 1.743 54.942 53.050 0.249 0.000 0.849 29 N CB -0.148 38.453 38.487 0.190 0.000 1.012 29 N HN 0.191 nan 8.380 nan 0.000 0.423 30 D N -1.006 119.462 120.400 0.114 0.000 2.117 30 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 30 D C 1.643 178.053 176.300 0.184 0.000 0.987 30 D CA 0.821 54.886 54.000 0.109 0.000 0.829 30 D CB -0.533 40.296 40.800 0.048 0.000 0.961 30 D HN 0.386 nan 8.370 nan 0.000 0.460 31 Y N 1.118 121.489 120.300 0.119 0.000 2.145 31 Y HA -0.122 4.428 4.550 -0.000 0.000 0.286 31 Y C 2.159 178.190 175.900 0.219 0.000 1.145 31 Y CA 1.350 59.556 58.100 0.176 0.000 1.148 31 Y CB -0.261 38.272 38.460 0.122 0.000 0.981 31 Y HN -0.088 nan 8.280 nan 0.000 0.507 32 L N -1.334 120.077 121.223 0.312 0.000 2.217 32 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 32 L C 2.149 179.102 176.870 0.139 0.000 1.107 32 L CA 1.163 56.142 54.840 0.233 0.000 0.783 32 L CB -0.721 41.491 42.059 0.255 0.000 0.919 32 L HN 0.295 nan 8.230 nan 0.000 0.442 33 Y N 1.112 121.426 120.300 0.024 0.000 2.181 33 Y HA -0.288 4.262 4.550 0.000 0.000 0.288 33 Y C 2.664 178.494 175.900 -0.118 0.000 1.146 33 Y CA 1.659 59.744 58.100 -0.024 0.000 1.164 33 Y CB -0.156 38.301 38.460 -0.005 0.000 0.982 33 Y HN 0.172 nan 8.280 nan 0.000 0.515 34 Q N -1.189 118.552 119.800 -0.098 0.000 2.124 34 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 34 Q C 0.094 175.672 176.000 -0.703 0.000 0.977 34 Q CA 1.348 56.887 55.803 -0.439 0.000 0.850 34 Q CB -0.074 28.362 28.738 -0.504 0.000 0.901 34 Q HN 0.522 nan 8.270 nan 0.000 0.429 35 H N -1.321 117.582 119.070 -0.278 0.000 2.336 35 H HA 0.187 4.743 4.556 -0.000 0.000 0.230 35 H C -1.985 173.283 175.328 -0.100 0.000 1.426 35 H CA -1.813 54.097 56.048 -0.231 0.000 1.359 35 H CB 1.037 30.568 29.762 -0.385 0.000 1.555 35 H HN 0.140 nan 8.280 nan 0.000 0.512 36 P HA -0.155 nan 4.420 nan 0.000 0.222 36 P C 1.738 179.065 177.300 0.046 0.000 1.147 36 P CA 0.910 64.015 63.100 0.007 0.000 0.790 36 P CB 0.409 32.079 31.700 -0.051 0.000 0.780 37 E N 0.731 120.961 120.200 0.049 0.000 2.333 37 E HA -0.213 4.137 4.350 -0.000 0.000 0.198 37 E C 1.881 178.532 176.600 0.085 0.000 1.007 37 E CA 0.974 57.408 56.400 0.057 0.000 0.845 37 E CB -0.603 29.127 29.700 0.050 0.000 0.766 37 E HN 0.093 nan 8.360 nan 0.000 0.507 38 R N 1.633 122.210 120.500 0.128 0.000 2.189 38 R HA 0.003 4.343 4.340 -0.000 0.000 0.223 38 R C 2.198 178.580 176.300 0.137 0.000 1.092 38 R CA 1.235 57.429 56.100 0.158 0.000 0.989 38 R CB -0.331 30.136 30.300 0.278 0.000 0.876 38 R HN 0.145 nan 8.270 nan 0.000 0.457 39 R N -0.349 120.225 120.500 0.123 0.000 2.117 39 R HA -0.110 4.230 4.340 -0.000 0.000 0.243 39 R C 2.113 178.466 176.300 0.089 0.000 1.143 39 R CA 1.559 57.723 56.100 0.108 0.000 0.968 39 R CB -0.473 29.877 30.300 0.082 0.000 0.863 39 R HN 0.301 nan 8.270 nan 0.000 0.444 40 A N 0.775 123.639 122.820 0.073 0.000 2.067 40 A HA -0.003 4.317 4.320 -0.000 0.000 0.219 40 A C 2.193 179.813 177.584 0.060 0.000 1.158 40 A CA 1.420 53.492 52.037 0.059 0.000 0.661 40 A CB -0.300 18.728 19.000 0.047 0.000 0.801 40 A HN 0.388 nan 8.150 nan 0.000 0.452 41 A N -1.354 121.506 122.820 0.067 0.000 2.123 41 A HA 0.453 4.773 4.320 -0.000 0.000 0.214 41 A C 1.616 179.236 177.584 0.059 0.000 1.152 41 A CA 1.369 53.441 52.037 0.057 0.000 0.728 41 A CB -0.950 18.083 19.000 0.056 0.000 0.814 41 A HN 2.044 nan 8.150 nan 0.000 0.464 42 G N -2.223 106.624 108.800 0.077 0.000 2.693 42 G HA2 0.343 4.303 3.960 -0.000 0.000 0.226 42 G HA3 0.343 4.303 3.960 -0.000 0.000 0.226 42 G C 1.070 176.011 174.900 0.069 0.000 1.354 42 G CA 0.204 45.352 45.100 0.079 0.000 0.873 42 G HN 2.387 nan 8.290 nan 0.000 0.562 43 G N -1.564 107.266 108.800 0.050 0.000 2.528 43 G HA2 0.244 4.204 3.960 -0.000 0.000 0.262 43 G HA3 0.244 4.204 3.960 -0.000 0.000 0.262 43 G C -0.152 174.740 174.900 -0.015 0.000 1.200 43 G CA 1.590 46.696 45.100 0.010 0.000 0.951 43 G HN 1.810 nan 8.290 nan 0.000 0.566 44 Q N -0.885 118.889 119.800 -0.044 0.000 2.451 44 Q HA 0.769 5.109 4.340 -0.000 0.000 0.281 44 Q C 0.239 176.305 176.000 0.111 0.000 1.099 44 Q CA -0.719 55.041 55.803 -0.073 0.000 0.806 44 Q CB 1.849 30.405 28.738 -0.303 0.000 1.419 44 Q HN 0.658 nan 8.270 nan 0.000 0.427 45 L N 0.798 122.224 121.223 0.338 0.000 2.453 45 L HA 0.479 4.818 4.340 -0.000 0.000 0.261 45 L C 0.649 177.537 176.870 0.030 0.000 1.179 45 L CA -0.532 54.340 54.840 0.053 0.000 0.813 45 L CB 0.575 42.578 42.059 -0.093 0.000 1.110 45 L HN 0.757 nan 8.230 nan 0.000 0.466 46 T N -2.405 112.099 114.554 -0.083 0.000 2.881 46 T HA 0.178 4.528 4.350 -0.000 0.000 0.278 46 T C 1.066 175.741 174.700 -0.042 0.000 0.982 46 T CA -0.647 61.427 62.100 -0.044 0.000 0.989 46 T CB 1.510 70.342 68.868 -0.059 0.000 1.058 46 T HN 0.504 nan 8.240 nan 0.000 0.529 47 S N 0.490 116.185 115.700 -0.009 0.000 2.370 47 S HA -0.085 4.385 4.470 -0.000 0.000 0.226 47 S C 2.439 177.020 174.600 -0.031 0.000 1.033 47 S CA 1.227 59.426 58.200 -0.001 0.000 1.011 47 S CB -1.018 62.190 63.200 0.015 0.000 0.852 47 S HN 0.874 nan 8.310 nan 0.000 0.457 48 A N 1.253 124.050 122.820 -0.038 0.000 1.877 48 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 48 A C 2.079 179.628 177.584 -0.058 0.000 1.186 48 A CA 1.567 53.580 52.037 -0.039 0.000 0.620 48 A CB -0.678 18.304 19.000 -0.030 0.000 0.822 48 A HN 0.566 nan 8.150 nan 0.000 0.443 49 Q N -0.441 119.284 119.800 -0.125 0.000 2.124 49 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 49 Q C 1.913 177.829 176.000 -0.141 0.000 0.977 49 Q CA 1.409 57.078 55.803 -0.222 0.000 0.850 49 Q CB -0.294 28.071 28.738 -0.623 0.000 0.901 49 Q HN 0.674 nan 8.270 nan 0.000 0.429 50 L N -1.019 120.126 121.223 -0.130 0.000 2.418 50 L HA 0.105 4.445 4.340 -0.000 0.000 0.218 50 L C 1.266 178.076 176.870 -0.100 0.000 1.125 50 L CA 0.470 55.246 54.840 -0.107 0.000 0.835 50 L CB -0.382 41.608 42.059 -0.116 0.000 0.953 50 L HN 0.442 nan 8.230 nan 0.000 0.454 51 G N 1.247 110.004 108.800 -0.071 0.000 2.198 51 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 51 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 51 G C -0.084 174.756 174.900 -0.101 0.000 1.025 51 G CA 0.264 45.324 45.100 -0.067 0.000 0.769 51 G HN 0.280 nan 8.290 nan 0.000 0.507 52 L N 0.209 121.365 121.223 -0.111 0.000 2.401 52 L HA 0.587 4.927 4.340 -0.000 0.000 0.266 52 L C -1.836 175.040 176.870 0.010 0.000 0.991 52 L CA -2.445 52.316 54.840 -0.131 0.000 0.818 52 L CB 2.616 44.419 42.059 -0.428 0.000 1.321 52 L HN -0.057 nan 8.230 nan 0.000 0.413 53 P HA 0.218 nan 4.420 nan 0.000 0.289 53 P C -0.699 176.684 177.300 0.139 0.000 1.299 53 P CA -0.502 62.640 63.100 0.071 0.000 0.766 53 P CB 0.514 32.242 31.700 0.047 0.000 1.226 54 A N -0.367 122.498 122.820 0.074 0.000 2.555 54 A HA 0.371 4.691 4.320 -0.000 0.000 0.233 54 A C 0.533 178.124 177.584 0.012 0.000 1.060 54 A CA 0.835 52.893 52.037 0.034 0.000 0.759 54 A CB -0.929 18.072 19.000 0.000 0.000 0.995 54 A HN 0.608 nan 8.150 nan 0.000 0.506 55 T N -0.072 114.418 114.554 -0.107 0.000 2.903 55 T HA 0.490 4.840 4.350 -0.000 0.000 0.299 55 T C 0.542 175.132 174.700 -0.184 0.000 1.093 55 T CA -0.649 61.349 62.100 -0.171 0.000 1.002 55 T CB 1.391 69.991 68.868 -0.446 0.000 1.127 55 T HN 0.520 nan 8.240 nan 0.000 0.488 56 K N 1.811 122.136 120.400 -0.125 0.000 2.354 56 K HA 0.179 4.499 4.320 -0.000 0.000 0.194 56 K C 1.151 177.690 176.600 -0.102 0.000 1.045 56 K CA 0.659 56.889 56.287 -0.095 0.000 1.026 56 K CB 0.061 32.533 32.500 -0.047 0.000 0.866 56 K HN 0.747 nan 8.250 nan 0.000 0.530 57 N N -0.123 118.506 118.700 -0.118 0.000 2.204 57 N HA 0.030 4.770 4.740 -0.000 0.000 0.219 57 N C -0.380 175.061 175.510 -0.116 0.000 1.151 57 N CA -0.352 52.653 53.050 -0.074 0.000 0.867 57 N CB 0.521 38.999 38.487 -0.014 0.000 1.043 57 N HN -0.123 nan 8.380 nan 0.000 0.516 58 V N -0.713 119.036 119.914 -0.275 0.000 2.808 58 V HA 0.706 4.826 4.120 -0.000 0.000 0.308 58 V C -1.345 174.426 176.094 -0.537 0.000 1.099 58 V CA -0.430 61.637 62.300 -0.389 0.000 0.920 58 V CB 1.952 33.513 31.823 -0.437 0.000 1.014 58 V HN 0.207 nan 8.190 nan 0.000 0.425 59 S N 5.462 120.707 115.700 -0.758 0.000 2.599 59 S HA 0.821 5.290 4.470 -0.000 0.000 0.294 59 S C -1.280 172.674 174.600 -1.078 0.000 1.094 59 S CA -0.569 57.053 58.200 -0.963 0.000 0.931 59 S CB 1.548 63.945 63.200 -1.339 0.000 1.093 59 S HN 1.174 nan 8.310 nan 0.000 0.488 60 H N 0.115 118.688 119.070 -0.828 0.000 3.008 60 H HA 0.829 5.385 4.556 -0.000 0.000 0.354 60 H C -2.099 173.207 175.328 -0.038 0.000 1.252 60 H CA -0.953 54.853 56.048 -0.403 0.000 1.117 60 H CB 1.212 30.885 29.762 -0.148 0.000 1.857 60 H HN 0.583 nan 8.280 nan 0.000 0.547 61 L N 1.752 123.129 121.223 0.256 0.000 2.565 61 L HA 0.477 4.817 4.340 -0.000 0.000 0.261 61 L C -1.865 175.242 176.870 0.396 0.000 0.932 61 L CA -0.421 54.552 54.840 0.222 0.000 0.878 61 L CB 1.685 43.931 42.059 0.312 0.000 1.333 61 L HN 0.686 nan 8.230 nan 0.000 0.409 62 I N 3.541 124.273 120.570 0.271 0.000 2.315 62 I HA 0.626 4.796 4.170 -0.000 0.000 0.291 62 I C -0.045 176.213 176.117 0.236 0.000 1.006 62 I CA -0.227 61.245 61.300 0.287 0.000 1.265 62 I CB 1.606 39.735 38.000 0.214 0.000 1.387 62 I HN 0.639 nan 8.210 nan 0.000 0.475 63 S N 5.261 121.144 115.700 0.305 0.000 2.572 63 S HA 0.258 4.728 4.470 -0.000 0.000 0.274 63 S C -0.445 174.286 174.600 0.219 0.000 1.150 63 S CA -0.467 57.859 58.200 0.210 0.000 0.944 63 S CB 1.039 64.314 63.200 0.126 0.000 1.071 63 S HN 0.619 nan 8.310 nan 0.000 0.479 64 Q N 3.201 123.078 119.800 0.129 0.000 2.453 64 Q HA -0.229 4.110 4.340 -0.000 0.000 0.294 64 Q C 0.178 176.237 176.000 0.098 0.000 1.295 64 Q CA 1.476 57.340 55.803 0.103 0.000 0.853 64 Q CB -2.164 26.636 28.738 0.103 0.000 1.193 64 Q HN 1.027 nan 8.270 nan 0.000 0.461 65 Q N -3.062 116.796 119.800 0.097 0.000 2.406 65 Q HA -0.257 4.083 4.340 -0.000 0.000 0.236 65 Q C -0.151 175.876 176.000 0.045 0.000 0.799 65 Q CA 1.746 57.592 55.803 0.071 0.000 1.286 65 Q CB -0.760 28.006 28.738 0.046 0.000 1.615 65 Q HN 0.527 nan 8.270 nan 0.000 0.621 66 R N 0.036 120.570 120.500 0.058 0.000 2.778 66 R HA 0.701 5.040 4.340 -0.000 0.000 0.277 66 R C -0.770 175.498 176.300 -0.053 0.000 0.977 66 R CA -0.686 55.358 56.100 -0.093 0.000 0.950 66 R CB 2.459 32.607 30.300 -0.253 0.000 1.165 66 R HN -0.003 nan 8.270 nan 0.000 0.474 67 V N 3.291 123.099 119.914 -0.176 0.000 2.547 67 V HA 0.583 4.703 4.120 -0.000 0.000 0.299 67 V C -1.418 174.562 176.094 -0.190 0.000 1.040 67 V CA -0.496 61.820 62.300 0.026 0.000 0.913 67 V CB 1.159 33.074 31.823 0.153 0.000 0.992 67 V HN 0.553 nan 8.190 nan 0.000 0.449 68 F N 4.640 124.750 119.950 0.267 0.000 2.529 68 F HA 0.734 5.260 4.527 -0.000 0.000 0.320 68 F C -0.199 175.906 175.800 0.508 0.000 1.118 68 F CA -0.795 57.428 58.000 0.371 0.000 0.915 68 F CB 2.313 41.553 39.000 0.401 0.000 1.161 68 F HN 0.238 nan 8.300 nan 0.000 0.445 69 V N 2.492 122.805 119.914 0.665 0.000 2.638 69 V HA 0.544 4.664 4.120 -0.000 0.000 0.306 69 V C -1.353 174.977 176.094 0.392 0.000 1.052 69 V CA -0.864 61.607 62.300 0.285 0.000 0.885 69 V CB 1.700 33.529 31.823 0.011 0.000 0.999 69 V HN 0.819 nan 8.190 nan 0.000 0.424 70 W N 3.629 124.984 121.300 0.092 0.000 3.118 70 W HA 0.946 5.605 4.660 -0.000 0.000 0.328 70 W C -0.952 175.731 176.519 0.272 0.000 1.239 70 W CA -1.012 56.513 57.345 0.300 0.000 1.176 70 W CB 1.466 31.071 29.460 0.243 0.000 1.433 70 W HN 0.802 nan 8.180 nan 0.000 0.562 71 A N 2.001 125.201 122.820 0.634 0.000 2.539 71 A HA 0.641 4.961 4.320 -0.000 0.000 0.296 71 A C -1.109 176.672 177.584 0.329 0.000 1.073 71 A CA -1.316 50.960 52.037 0.398 0.000 0.700 71 A CB 1.669 20.916 19.000 0.411 0.000 1.296 71 A HN 0.784 nan 8.150 nan 0.000 0.405 72 K N 1.376 121.917 120.400 0.234 0.000 2.484 72 K HA 0.048 4.368 4.320 -0.000 0.000 0.280 72 K C 0.162 176.834 176.600 0.120 0.000 1.013 72 K CA 0.326 56.713 56.287 0.166 0.000 1.029 72 K CB 0.323 32.895 32.500 0.121 0.000 0.902 72 K HN 0.728 nan 8.250 nan 0.000 0.481 73 E N 3.522 123.781 120.200 0.097 0.000 2.373 73 E HA 0.044 4.394 4.350 -0.000 0.000 0.267 73 E C -0.798 175.828 176.600 0.043 0.000 1.032 73 E CA -0.113 56.323 56.400 0.060 0.000 0.889 73 E CB 0.616 30.347 29.700 0.050 0.000 0.984 73 E HN 0.372 nan 8.360 nan 0.000 0.425 74 K N 3.683 124.100 120.400 0.027 0.000 2.512 74 K HA 0.399 4.719 4.320 -0.000 0.000 0.263 74 K C -2.604 174.001 176.600 0.009 0.000 0.966 74 K CA -2.153 54.147 56.287 0.021 0.000 0.851 74 K CB 1.310 33.824 32.500 0.023 0.000 1.395 74 K HN 0.430 nan 8.250 nan 0.000 0.440 75 P HA 0.014 nan 4.420 nan 0.000 0.264 75 P C 0.710 178.008 177.300 -0.003 0.000 1.193 75 P CA 0.785 63.886 63.100 0.002 0.000 0.763 75 P CB 0.203 31.905 31.700 0.003 0.000 0.810 76 G N 2.249 111.042 108.800 -0.010 0.000 2.184 76 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.264 76 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.264 76 G C 0.638 175.522 174.900 -0.027 0.000 0.975 76 G CA 0.326 45.416 45.100 -0.016 0.000 0.642 76 G HN 0.567 nan 8.290 nan 0.000 0.536 77 L N 0.040 121.246 121.223 -0.029 0.000 2.083 77 L HA 0.249 4.589 4.340 -0.000 0.000 0.209 77 L C 2.615 179.434 176.870 -0.085 0.000 1.083 77 L CA 3.217 58.028 54.840 -0.050 0.000 0.752 77 L CB -0.439 41.596 42.059 -0.039 0.000 0.899 77 L HN 0.422 nan 8.230 nan 0.000 0.433 78 M N -0.409 119.147 119.600 -0.073 0.000 2.086 78 M HA -0.024 4.456 4.480 -0.000 0.000 0.261 78 M C 2.069 178.322 176.300 -0.078 0.000 1.067 78 M CA 2.055 57.302 55.300 -0.088 0.000 1.116 78 M CB -1.113 31.449 32.600 -0.062 0.000 1.348 78 M HN 0.240 nan 8.290 nan 0.000 0.407 79 G N -0.990 107.777 108.800 -0.055 0.000 2.432 79 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.219 79 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.219 79 G C 1.507 176.379 174.900 -0.047 0.000 1.135 79 G CA 0.878 45.952 45.100 -0.044 0.000 0.767 79 G HN 0.660 nan 8.290 nan 0.000 0.550 80 A N 0.455 123.243 122.820 -0.053 0.000 1.929 80 A HA 0.208 4.528 4.320 -0.000 0.000 0.216 80 A C 2.391 179.935 177.584 -0.068 0.000 1.176 80 A CA 0.909 52.917 52.037 -0.049 0.000 0.628 80 A CB -0.312 18.664 19.000 -0.041 0.000 0.816 80 A HN 0.336 nan 8.150 nan 0.000 0.444 81 L N -0.581 120.575 121.223 -0.112 0.000 2.046 81 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 81 L C 2.546 179.359 176.870 -0.096 0.000 1.077 81 L CA 1.090 55.841 54.840 -0.149 0.000 0.747 81 L CB -0.527 41.363 42.059 -0.282 0.000 0.896 81 L HN 0.371 nan 8.230 nan 0.000 0.432 82 L N -0.518 120.659 121.223 -0.077 0.000 2.046 82 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 82 L C 2.632 179.481 176.870 -0.034 0.000 1.077 82 L CA 1.331 56.143 54.840 -0.046 0.000 0.747 82 L CB -0.521 41.515 42.059 -0.039 0.000 0.896 82 L HN 0.328 nan 8.230 nan 0.000 0.432 83 E N 0.258 120.438 120.200 -0.034 0.000 2.058 83 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 83 E C 2.071 178.657 176.600 -0.024 0.000 0.997 83 E CA 1.492 57.878 56.400 -0.025 0.000 0.801 83 E CB 0.008 29.695 29.700 -0.023 0.000 0.746 83 E HN 0.530 nan 8.360 nan 0.000 0.450 84 Q N -0.373 119.410 119.800 -0.029 0.000 2.472 84 Q HA -0.021 4.319 4.340 -0.000 0.000 0.208 84 Q C 1.435 177.419 176.000 -0.026 0.000 0.958 84 Q CA 0.949 56.737 55.803 -0.024 0.000 0.932 84 Q CB 0.392 29.117 28.738 -0.021 0.000 1.007 84 Q HN 0.210 nan 8.270 nan 0.000 0.508 85 S N -1.758 113.925 115.700 -0.029 0.000 2.593 85 S HA 0.299 4.769 4.470 -0.000 0.000 0.236 85 S C 1.101 175.690 174.600 -0.017 0.000 0.991 85 S CA 0.077 58.261 58.200 -0.027 0.000 0.963 85 S CB 0.715 63.896 63.200 -0.031 0.000 0.865 85 S HN 0.378 nan 8.310 nan 0.000 0.488 86 G N 2.068 110.858 108.800 -0.016 0.000 2.249 86 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.273 86 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.273 86 G C 0.138 175.035 174.900 -0.006 0.000 1.036 86 G CA 0.186 45.280 45.100 -0.010 0.000 0.824 86 G HN 0.562 nan 8.290 nan 0.000 0.504 87 D N -2.003 118.393 120.400 -0.007 0.000 3.076 87 D HA -0.233 4.407 4.640 -0.000 0.000 0.218 87 D C 1.640 177.946 176.300 0.009 0.000 1.156 87 D CA 2.045 56.044 54.000 -0.002 0.000 0.921 87 D CB -1.544 39.256 40.800 0.000 0.000 1.113 87 D HN 1.265 nan 8.370 nan 0.000 0.418 88 S N -1.461 114.246 115.700 0.012 0.000 2.492 88 S HA 0.376 4.846 4.470 -0.000 0.000 0.218 88 S C 1.097 175.732 174.600 0.058 0.000 1.016 88 S CA 0.374 58.592 58.200 0.030 0.000 0.916 88 S CB 0.556 63.769 63.200 0.021 0.000 0.791 88 S HN 0.478 nan 8.310 nan 0.000 0.513 89 A N 2.218 125.069 122.820 0.051 0.000 2.488 89 A HA 0.540 4.860 4.320 -0.000 0.000 0.249 89 A C -0.027 177.655 177.584 0.163 0.000 1.083 89 A CA -0.320 51.781 52.037 0.107 0.000 0.768 89 A CB -0.213 18.810 19.000 0.039 0.000 1.017 89 A HN 0.602 nan 8.150 nan 0.000 0.496 90 L N 4.036 125.427 121.223 0.281 0.000 2.259 90 L HA 0.385 4.725 4.340 -0.000 0.000 0.288 90 L C -0.391 176.644 176.870 0.276 0.000 1.051 90 L CA 0.048 55.014 54.840 0.211 0.000 0.824 90 L CB 0.081 42.231 42.059 0.151 0.000 1.206 90 L HN 0.596 nan 8.230 nan 0.000 0.429 91 L N 2.710 124.040 121.223 0.178 0.000 2.303 91 L HA 0.966 5.306 4.340 -0.000 0.000 0.266 91 L C 0.045 176.980 176.870 0.109 0.000 1.011 91 L CA -0.497 54.452 54.840 0.182 0.000 0.818 91 L CB 2.021 44.138 42.059 0.097 0.000 1.326 91 L HN 0.686 nan 8.230 nan 0.000 0.435 92 A N 1.150 124.047 122.820 0.128 0.000 2.533 92 A HA 0.904 5.224 4.320 -0.000 0.000 0.293 92 A C -1.261 176.383 177.584 0.100 0.000 1.228 92 A CA -0.687 51.406 52.037 0.093 0.000 0.689 92 A CB 1.934 20.989 19.000 0.092 0.000 1.303 92 A HN 0.693 nan 8.150 nan 0.000 0.444 93 R N -1.154 119.393 120.500 0.078 0.000 2.795 93 R HA 0.681 5.021 4.340 -0.000 0.000 0.275 93 R C -1.805 174.527 176.300 0.055 0.000 0.981 93 R CA -0.669 55.471 56.100 0.067 0.000 0.917 93 R CB 2.501 32.825 30.300 0.040 0.000 1.202 93 R HN 0.437 nan 8.270 nan 0.000 0.469 94 V N 1.358 121.294 119.914 0.038 0.000 2.444 94 V HA 0.408 4.528 4.120 -0.000 0.000 0.294 94 V C -0.665 175.427 176.094 -0.005 0.000 1.022 94 V CA -0.583 61.718 62.300 0.001 0.000 0.850 94 V CB 1.599 33.394 31.823 -0.047 0.000 0.992 94 V HN 0.762 nan 8.190 nan 0.000 0.426 95 E N 3.549 123.745 120.200 -0.007 0.000 2.290 95 E HA 0.414 4.764 4.350 -0.000 0.000 0.274 95 E C -0.240 176.352 176.600 -0.013 0.000 0.889 95 E CA -0.659 55.738 56.400 -0.006 0.000 0.760 95 E CB 1.201 30.903 29.700 0.005 0.000 1.206 95 E HN 0.761 nan 8.360 nan 0.000 0.419 96 N N 3.073 121.763 118.700 -0.017 0.000 2.716 96 N HA -0.272 4.468 4.740 -0.000 0.000 0.250 96 N C 0.600 176.094 175.510 -0.028 0.000 1.033 96 N CA 0.808 53.847 53.050 -0.020 0.000 0.727 96 N CB -0.981 37.499 38.487 -0.012 0.000 0.950 96 N HN 0.925 nan 8.380 nan 0.000 0.541 97 G N -1.620 107.154 108.800 -0.042 0.000 2.168 97 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.263 97 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.263 97 G C 0.005 174.876 174.900 -0.047 0.000 0.977 97 G CA 0.482 45.548 45.100 -0.056 0.000 0.659 97 G HN 0.377 nan 8.290 nan 0.000 0.533 98 R N -0.701 119.781 120.500 -0.029 0.000 2.589 98 R HA 0.617 4.957 4.340 -0.000 0.000 0.293 98 R C -0.244 176.055 176.300 -0.002 0.000 0.963 98 R CA -1.323 54.769 56.100 -0.013 0.000 0.905 98 R CB 1.464 31.762 30.300 -0.004 0.000 1.144 98 R HN 0.259 nan 8.270 nan 0.000 0.459 99 L N 3.688 124.920 121.223 0.014 0.000 2.313 99 L HA 0.358 4.698 4.340 -0.000 0.000 0.282 99 L C -0.860 176.031 176.870 0.036 0.000 1.092 99 L CA 0.277 55.138 54.840 0.036 0.000 0.831 99 L CB 0.311 42.408 42.059 0.063 0.000 1.159 99 L HN 0.425 nan 8.230 nan 0.000 0.442 100 L N 4.152 125.398 121.223 0.039 0.000 2.346 100 L HA 0.481 4.821 4.340 -0.000 0.000 0.274 100 L C -0.412 176.485 176.870 0.044 0.000 1.007 100 L CA -1.192 53.671 54.840 0.039 0.000 0.818 100 L CB 1.814 43.893 42.059 0.033 0.000 1.284 100 L HN 0.629 nan 8.230 nan 0.000 0.424 101 D N -0.682 119.747 120.400 0.048 0.000 2.414 101 D HA 0.018 4.658 4.640 -0.000 0.000 0.251 101 D C 1.130 177.444 176.300 0.022 0.000 1.252 101 D CA -0.116 53.912 54.000 0.046 0.000 0.999 101 D CB 0.472 41.312 40.800 0.066 0.000 1.093 101 D HN 0.670 nan 8.370 nan 0.000 0.515 102 T N -3.968 110.566 114.554 -0.033 0.000 3.051 102 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 102 T C 1.028 175.627 174.700 -0.170 0.000 1.127 102 T CA 0.783 62.813 62.100 -0.117 0.000 1.107 102 T CB -0.447 68.308 68.868 -0.188 0.000 0.898 102 T HN 0.453 nan 8.240 nan 0.000 0.517 103 H N 0.676 119.757 119.070 0.018 0.000 2.517 103 H HA 0.374 4.929 4.556 -0.000 0.000 0.282 103 H C 1.928 177.264 175.328 0.013 0.000 1.023 103 H CA 0.219 56.276 56.048 0.014 0.000 1.169 103 H CB 0.175 29.944 29.762 0.012 0.000 1.454 103 H HN 0.606 nan 8.280 nan 0.000 0.556 104 G N 1.649 110.510 108.800 0.102 0.000 2.157 104 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.248 104 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.248 104 G C 0.224 175.160 174.900 0.059 0.000 0.979 104 G CA -0.380 44.760 45.100 0.066 0.000 0.650 104 G HN 0.193 nan 8.290 nan 0.000 0.529 105 R N 0.429 120.972 120.500 0.072 0.000 2.357 105 R HA 0.458 4.797 4.340 -0.000 0.000 0.296 105 R C 0.689 177.014 176.300 0.042 0.000 1.052 105 R CA -0.917 55.214 56.100 0.051 0.000 0.988 105 R CB 0.657 30.989 30.300 0.054 0.000 1.025 105 R HN 0.388 nan 8.270 nan 0.000 0.469 106 R N 2.245 122.763 120.500 0.030 0.000 2.570 106 R HA 0.100 4.440 4.340 -0.000 0.000 0.277 106 R C -0.193 176.123 176.300 0.027 0.000 1.039 106 R CA 0.190 56.305 56.100 0.025 0.000 1.065 106 R CB 0.333 30.644 30.300 0.018 0.000 0.964 106 R HN 0.522 nan 8.270 nan 0.000 0.428 107 I N 2.810 123.397 120.570 0.028 0.000 2.330 107 I HA 0.074 4.243 4.170 -0.000 0.000 0.289 107 I C 0.191 176.323 176.117 0.025 0.000 1.001 107 I CA -0.104 61.213 61.300 0.027 0.000 1.193 107 I CB 1.965 39.984 38.000 0.031 0.000 1.345 107 I HN 0.520 nan 8.210 nan 0.000 0.461 108 S N 6.748 122.459 115.700 0.020 0.000 4.183 108 S HA 0.290 4.760 4.470 -0.000 0.000 0.195 108 S C -0.067 174.545 174.600 0.020 0.000 1.421 108 S CA -0.199 58.011 58.200 0.017 0.000 0.920 108 S CB -0.845 62.362 63.200 0.012 0.000 1.525 108 S HN 0.262 nan 8.310 nan 0.000 0.447 109 I N 1.630 122.217 120.570 0.029 0.000 2.530 109 I HA 0.282 4.452 4.170 -0.000 0.000 0.297 109 I C 0.432 176.571 176.117 0.037 0.000 1.011 109 I CA -0.613 60.712 61.300 0.042 0.000 1.107 109 I CB 1.856 39.898 38.000 0.070 0.000 1.285 109 I HN 0.079 nan 8.210 nan 0.000 0.436 110 T N 6.606 121.179 114.554 0.031 0.000 2.737 110 T HA 0.427 4.777 4.350 -0.000 0.000 0.296 110 T C 0.289 174.989 174.700 -0.001 0.000 0.922 110 T CA -0.351 61.754 62.100 0.008 0.000 1.079 110 T CB -0.092 68.775 68.868 -0.001 0.000 0.892 110 T HN 0.243 nan 8.240 nan 0.000 0.514 111 L N 5.093 126.289 121.223 -0.044 0.000 2.417 111 L HA 0.319 4.659 4.340 -0.000 0.000 0.268 111 L C -1.707 175.032 176.870 -0.219 0.000 1.158 111 L CA -2.167 52.592 54.840 -0.135 0.000 0.819 111 L CB 0.258 42.228 42.059 -0.148 0.000 1.112 111 L HN 0.359 nan 8.230 nan 0.000 0.458 112 P HA 0.004 nan 4.420 nan 0.000 0.266 112 P C -0.022 177.113 177.300 -0.275 0.000 1.195 112 P CA -0.061 62.843 63.100 -0.326 0.000 0.768 112 P CB 0.839 32.259 31.700 -0.467 0.000 0.838 113 A N 2.987 125.698 122.820 -0.182 0.000 2.172 113 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 113 A C 1.499 178.984 177.584 -0.164 0.000 1.154 113 A CA 1.335 53.282 52.037 -0.150 0.000 0.701 113 A CB -1.047 17.894 19.000 -0.097 0.000 0.789 113 A HN 0.510 nan 8.150 nan 0.000 0.465 114 V N -2.655 117.147 119.914 -0.187 0.000 3.633 114 V HA 0.347 4.467 4.120 -0.000 0.000 0.283 114 V C 0.525 176.447 176.094 -0.288 0.000 1.305 114 V CA -0.113 62.090 62.300 -0.160 0.000 1.153 114 V CB -1.002 30.777 31.823 -0.075 0.000 0.950 114 V HN 0.338 nan 8.190 nan 0.000 0.432 115 I N 3.402 123.685 120.570 -0.478 0.000 2.342 115 I HA 0.400 4.570 4.170 -0.000 0.000 0.291 115 I C -1.926 173.902 176.117 -0.482 0.000 1.010 115 I CA -1.825 58.998 61.300 -0.794 0.000 1.308 115 I CB 1.329 38.773 38.000 -0.927 0.000 1.400 115 I HN 0.177 nan 8.210 nan 0.000 0.488 116 P HA 0.223 nan 4.420 nan 0.000 0.276 116 P C -0.904 176.298 177.300 -0.163 0.000 1.252 116 P CA -0.502 62.483 63.100 -0.192 0.000 0.802 116 P CB 0.650 32.309 31.700 -0.067 0.000 1.035 117 D N 0.141 120.490 120.400 -0.086 0.000 2.371 117 D HA 0.046 4.686 4.640 -0.000 0.000 0.242 117 D C 0.464 176.755 176.300 -0.015 0.000 1.218 117 D CA 0.275 54.244 54.000 -0.052 0.000 0.945 117 D CB 0.078 40.858 40.800 -0.034 0.000 1.137 117 D HN 0.404 nan 8.370 nan 0.000 0.464 118 Q N -2.138 117.664 119.800 0.003 0.000 2.487 118 Q HA -0.161 4.179 4.340 -0.000 0.000 0.279 118 Q C -0.497 175.538 176.000 0.058 0.000 1.228 118 Q CA 0.134 55.953 55.803 0.028 0.000 0.873 118 Q CB -2.007 26.747 28.738 0.027 0.000 1.260 118 Q HN 0.354 nan 8.270 nan 0.000 0.471 119 V N -3.177 116.777 119.914 0.067 0.000 2.919 119 V HA 0.761 4.881 4.120 -0.000 0.000 0.316 119 V C 0.310 176.494 176.094 0.150 0.000 1.077 119 V CA -1.176 61.210 62.300 0.144 0.000 0.977 119 V CB 2.329 34.275 31.823 0.205 0.000 1.039 119 V HN 0.230 nan 8.190 nan 0.000 0.441 120 I N 3.210 123.895 120.570 0.192 0.000 2.396 120 I HA 0.548 4.718 4.170 -0.000 0.000 0.292 120 I C -0.276 176.061 176.117 0.368 0.000 0.999 120 I CA -0.219 61.188 61.300 0.178 0.000 1.310 120 I CB 1.548 39.569 38.000 0.036 0.000 1.404 120 I HN 0.658 nan 8.210 nan 0.000 0.496 121 I N 5.196 125.984 120.570 0.363 0.000 2.769 121 I HA 0.418 4.588 4.170 -0.000 0.000 0.298 121 I C -1.907 174.541 176.117 0.551 0.000 1.128 121 I CA -0.550 61.070 61.300 0.533 0.000 1.031 121 I CB 2.313 40.564 38.000 0.417 0.000 1.235 121 I HN 0.681 nan 8.210 nan 0.000 0.423 122 W N 8.998 130.552 121.300 0.424 0.000 2.600 122 W HA 0.644 5.304 4.660 -0.000 0.000 0.325 122 W C -1.682 174.924 176.519 0.145 0.000 1.034 122 W CA -0.869 56.640 57.345 0.273 0.000 1.226 122 W CB 1.501 31.169 29.460 0.347 0.000 1.379 122 W HN 0.363 nan 8.180 nan 0.000 0.466 123 M N 7.262 126.625 119.600 -0.395 0.000 2.253 123 M HA 0.398 4.878 4.480 -0.000 0.000 0.314 123 M C -1.628 174.102 176.300 -0.950 0.000 1.019 123 M CA -0.246 54.642 55.300 -0.686 0.000 0.932 123 M CB 1.316 33.573 32.600 -0.571 0.000 1.606 123 M HN 0.663 nan 8.290 nan 0.000 0.430 124 N N 0.000 118.086 118.700 -1.024 0.000 1.763 124 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 124 N CA 0.000 52.540 53.050 -0.850 0.000 0.885 124 N CB 0.000 37.662 38.487 -1.375 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667