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 1v62_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDTV ANASGPLMVE IVKTPGSALG ISLTTTSLRN KSVITIDRIK DATA SEQUENCE PASVVDRSGA LHPGDHILSI DGTSMEHCSL LEATKLLASI SEKVRLEILP DATA SEQUENCE VPQSQRPLRP SSGPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N 1.485 117.185 115.700 -0.000 0.000 2.578 2 S HA 0.146 4.616 4.470 -0.001 0.000 0.272 2 S C -0.411 174.189 174.600 -0.001 0.000 1.145 2 S CA -0.364 57.836 58.200 -0.001 0.000 0.835 2 S CB 1.528 64.727 63.200 -0.001 0.000 1.104 2 S HN -0.175 8.135 8.310 -0.000 0.000 0.458 3 S N 0.513 116.212 115.700 -0.001 0.000 3.654 3 S HA -0.244 4.226 4.470 -0.001 0.000 0.640 3 S C -0.187 174.412 174.600 -0.000 0.000 2.223 3 S CA 0.190 58.390 58.200 -0.001 0.000 2.391 3 S CB 0.203 63.403 63.200 -0.001 0.000 0.328 3 S HN 0.161 8.471 8.310 -0.001 0.000 1.790 4 G N -0.279 108.521 108.800 -0.000 0.000 2.061 4 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.059 4 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.059 4 G C -0.988 173.912 174.900 -0.000 0.000 1.013 4 G CA -0.392 44.708 45.100 -0.000 0.000 1.185 4 G HN 0.021 8.311 8.290 -0.001 0.000 0.410 5 S N 1.260 116.961 115.700 0.000 0.000 3.634 5 S HA -0.248 4.222 4.470 0.000 0.000 0.501 5 S C -0.873 173.727 174.600 0.001 0.000 0.789 5 S CA -0.225 57.975 58.200 0.000 0.000 1.378 5 S CB 0.121 63.322 63.200 0.000 0.000 0.896 5 S HN 0.206 8.516 8.310 0.000 0.000 0.703 6 S N 1.665 117.365 115.700 0.001 0.000 2.512 6 S HA 0.204 4.674 4.470 0.001 0.000 0.291 6 S C -0.020 174.581 174.600 0.001 0.000 1.151 6 S CA -0.109 58.092 58.200 0.001 0.000 1.120 6 S CB -0.141 63.059 63.200 0.001 0.000 1.029 6 S HN 0.225 8.535 8.310 0.001 0.000 0.485 7 G N 4.716 113.517 108.800 0.001 0.000 2.892 7 G HA2 0.070 4.030 3.960 0.001 0.000 0.184 7 G HA3 0.070 4.030 3.960 0.001 0.000 0.184 7 G C -1.841 173.060 174.900 0.002 0.000 1.238 7 G CA 0.132 45.232 45.100 0.001 0.000 0.722 7 G HN 0.457 8.747 8.290 0.001 0.000 0.777 8 D N 0.289 120.690 120.400 0.002 0.000 2.787 8 D HA 0.007 4.648 4.640 0.002 0.000 0.215 8 D C -1.362 174.940 176.300 0.002 0.000 1.246 8 D CA -0.391 53.610 54.000 0.002 0.000 0.798 8 D CB 1.502 42.303 40.800 0.002 0.000 1.649 8 D HN -0.342 8.029 8.370 0.002 0.000 0.507 9 T N 3.962 118.518 114.554 0.003 0.000 3.579 9 T HA 0.156 4.508 4.350 0.003 0.000 0.328 9 T C -0.284 174.418 174.700 0.004 0.000 1.481 9 T CA -0.246 61.856 62.100 0.003 0.000 1.144 9 T CB -0.812 68.057 68.868 0.002 0.000 1.205 9 T HN 0.183 8.425 8.240 0.003 0.000 0.812 10 V N 3.746 123.663 119.914 0.004 0.000 3.585 10 V HA -0.425 3.698 4.120 0.006 0.000 0.489 10 V C -1.359 174.738 176.094 0.005 0.000 0.682 10 V CA 1.251 63.554 62.300 0.005 0.000 2.013 10 V CB -0.599 31.228 31.823 0.006 0.000 2.442 10 V HN -0.239 7.954 8.190 0.004 0.000 0.504 11 A N 6.688 129.512 122.820 0.005 0.000 2.547 11 A HA 0.293 4.617 4.320 0.005 0.000 0.279 11 A C -1.580 176.007 177.584 0.005 0.000 1.088 11 A CA 0.276 52.316 52.037 0.005 0.000 0.796 11 A CB 1.387 20.389 19.000 0.004 0.000 1.308 11 A HN 0.356 8.509 8.150 0.005 0.000 0.415 12 N N 2.775 121.479 118.700 0.005 0.000 2.820 12 N HA -0.002 4.740 4.740 0.004 0.000 0.236 12 N C -0.215 175.298 175.510 0.004 0.000 1.023 12 N CA -0.160 52.892 53.050 0.005 0.000 1.062 12 N CB 0.456 38.947 38.487 0.006 0.000 1.582 12 N HN 0.254 8.637 8.380 0.006 0.000 0.485 13 A N -1.673 121.150 122.820 0.005 0.000 2.832 13 A HA -0.215 4.108 4.320 0.005 0.000 0.280 13 A C -0.808 176.778 177.584 0.003 0.000 1.464 13 A CA 0.925 52.965 52.037 0.004 0.000 0.804 13 A CB -1.331 17.671 19.000 0.004 0.000 1.020 13 A HN 0.127 8.280 8.150 0.006 0.000 0.563 14 S N -3.934 111.768 115.700 0.003 0.000 3.171 14 S HA 0.146 4.617 4.470 0.001 0.000 0.258 14 S C 1.589 176.190 174.600 0.002 0.000 1.083 14 S CA 0.886 59.087 58.200 0.002 0.000 0.801 14 S CB 0.338 63.539 63.200 0.002 0.000 0.831 14 S HN 0.222 8.514 8.310 0.004 0.021 0.462 15 G N 2.593 111.395 108.800 0.003 0.000 2.752 15 G HA2 0.023 3.984 3.960 0.002 0.000 0.209 15 G HA3 0.023 3.987 3.960 0.006 0.000 0.209 15 G C -1.996 172.907 174.900 0.005 0.000 1.392 15 G CA 0.516 45.618 45.100 0.004 0.000 0.873 15 G HN 0.059 8.352 8.290 0.004 0.000 0.586 16 P HA -0.180 4.248 4.420 0.013 0.000 0.269 16 P C -1.829 175.477 177.300 0.009 0.000 1.211 16 P CA 0.065 63.172 63.100 0.012 0.000 0.781 16 P CB 0.420 32.129 31.700 0.016 0.000 0.877 17 L N 1.599 122.828 121.223 0.011 0.000 2.322 17 L HA 0.374 4.718 4.340 0.006 0.000 0.281 17 L C -1.389 175.489 176.870 0.012 0.000 1.014 17 L CA -1.212 53.634 54.840 0.009 0.000 0.815 17 L CB 3.000 45.062 42.059 0.005 0.000 1.247 17 L HN 0.612 8.750 8.230 0.014 0.100 0.421 18 M N 4.827 124.433 119.600 0.011 0.000 2.201 18 M HA 0.067 4.662 4.480 0.014 -0.107 0.345 18 M C -0.387 175.921 176.300 0.013 0.000 1.352 18 M CA 0.226 55.533 55.300 0.012 0.000 1.218 18 M CB -0.769 31.837 32.600 0.010 0.000 1.512 18 M HN 0.490 8.785 8.290 0.009 0.000 0.447 19 V N 7.094 127.019 119.914 0.017 0.000 2.222 19 V HA -0.002 4.128 4.120 0.017 0.000 0.253 19 V C -0.970 175.135 176.094 0.018 0.000 1.210 19 V CA -0.549 61.763 62.300 0.019 0.000 1.079 19 V CB -1.330 30.509 31.823 0.026 0.000 1.265 19 V HN 0.976 9.089 8.190 0.019 0.088 0.494 20 E N 6.422 126.631 120.200 0.015 0.000 2.373 20 E HA 0.284 4.909 4.350 0.013 -0.267 0.263 20 E C -0.592 176.016 176.600 0.014 0.000 1.073 20 E CA -0.436 55.972 56.400 0.013 0.000 0.894 20 E CB 1.589 31.295 29.700 0.010 0.000 1.008 20 E HN -0.434 7.934 8.360 0.014 0.000 0.420 21 I N 1.884 122.462 120.570 0.012 0.000 2.497 21 I HA 0.171 4.349 4.170 0.013 0.000 0.284 21 I C -1.086 175.036 176.117 0.009 0.000 1.060 21 I CA -0.826 60.481 61.300 0.012 0.000 1.071 21 I CB 2.902 40.910 38.000 0.013 0.000 1.216 21 I HN -0.148 8.069 8.210 0.011 0.000 0.442 22 V N 8.569 128.488 119.914 0.008 0.000 2.356 22 V HA -0.216 3.907 4.120 0.006 0.000 0.244 22 V C -0.223 175.874 176.094 0.005 0.000 1.120 22 V CA 0.760 63.064 62.300 0.006 0.000 1.181 22 V CB -1.402 30.424 31.823 0.006 0.000 1.244 22 V HN 0.448 8.644 8.190 0.009 0.000 0.487 23 K N 6.133 126.536 120.400 0.005 0.000 2.362 23 K HA 0.255 4.577 4.320 0.003 0.000 0.245 23 K C -0.715 175.886 176.600 0.003 0.000 1.040 23 K CA -1.506 54.783 56.287 0.003 0.000 0.961 23 K CB 1.395 33.897 32.500 0.003 0.000 1.252 23 K HN -0.382 7.854 8.250 0.005 0.017 0.503 24 T N -2.448 112.107 114.554 0.002 0.000 2.868 24 T HA 0.100 4.451 4.350 0.002 0.000 0.292 24 T C -0.815 173.886 174.700 0.002 0.000 1.028 24 T CA -1.742 60.358 62.100 0.002 0.000 1.059 24 T CB 0.036 68.905 68.868 0.001 0.000 0.991 24 T HN 0.096 8.337 8.240 0.001 0.000 0.531 25 P HA -0.035 4.604 4.420 0.002 -0.218 0.275 25 P C 0.986 178.287 177.300 0.001 0.000 1.276 25 P CA -0.520 62.581 63.100 0.002 0.000 0.782 25 P CB -0.494 31.207 31.700 0.001 0.000 0.851 26 G N 5.648 114.449 108.800 0.001 0.000 2.249 26 G HA2 -0.470 3.491 3.960 0.001 0.000 0.273 26 G HA3 -0.470 3.491 3.960 0.001 0.000 0.273 26 G C -0.954 173.946 174.900 0.001 0.000 1.036 26 G CA 0.587 45.687 45.100 0.001 0.000 0.824 26 G HN 0.316 8.607 8.290 0.002 0.000 0.504 27 S N 1.120 116.820 115.700 0.001 0.000 2.532 27 S HA 0.182 4.652 4.470 -0.000 0.000 0.301 27 S C -1.470 173.130 174.600 -0.000 0.000 1.083 27 S CA -0.953 57.247 58.200 0.000 0.000 1.025 27 S CB 2.718 65.918 63.200 0.000 0.000 1.056 27 S HN -0.710 7.580 8.310 0.001 0.021 0.494 28 A N 2.817 125.637 122.820 -0.001 0.000 2.290 28 A HA 0.286 4.606 4.320 -0.001 0.000 0.310 28 A C 0.008 177.591 177.584 -0.002 0.000 1.202 28 A CA -0.496 51.540 52.037 -0.001 0.000 0.837 28 A CB 0.931 19.930 19.000 -0.002 0.000 1.139 28 A HN 0.203 8.352 8.150 -0.001 0.000 0.509 29 L N 2.090 123.312 121.223 -0.003 0.000 2.115 29 L HA 0.089 4.427 4.340 -0.004 0.000 0.200 29 L C 0.660 177.526 176.870 -0.006 0.000 1.094 29 L CA 0.097 54.934 54.840 -0.004 0.000 0.769 29 L CB 1.015 43.072 42.059 -0.004 0.000 0.931 29 L HN 0.233 8.462 8.230 -0.002 0.000 0.455 30 G N -4.826 103.970 108.800 -0.007 0.000 2.370 30 G HA2 -0.160 3.796 3.960 -0.007 0.000 0.225 30 G HA3 -0.160 3.794 3.960 -0.010 0.000 0.225 30 G C -0.966 173.928 174.900 -0.010 0.000 1.109 30 G CA -0.826 44.269 45.100 -0.008 0.000 0.871 30 G HN -0.235 8.052 8.290 -0.005 0.000 0.498 31 I N 0.195 120.761 120.570 -0.008 0.000 2.416 31 I HA -0.103 4.059 4.170 -0.012 0.000 0.288 31 I C -0.818 175.295 176.117 -0.007 0.000 1.051 31 I CA -0.075 61.221 61.300 -0.008 0.000 1.375 31 I CB 0.814 38.812 38.000 -0.003 0.000 1.407 31 I HN -0.317 7.890 8.210 -0.006 0.000 0.516 32 S N 8.395 124.090 115.700 -0.009 0.000 2.456 32 S HA 0.328 4.794 4.470 -0.007 0.000 0.316 32 S C -0.941 173.655 174.600 -0.006 0.000 1.089 32 S CA -0.844 57.352 58.200 -0.008 0.000 1.101 32 S CB 1.038 64.232 63.200 -0.009 0.000 0.995 32 S HN 0.116 8.419 8.310 -0.012 0.000 0.468 33 L N 4.947 126.166 121.223 -0.006 0.000 2.358 33 L HA 0.415 4.888 4.340 -0.004 -0.136 0.268 33 L C 0.091 176.954 176.870 -0.011 0.000 1.032 33 L CA -0.806 54.030 54.840 -0.007 0.000 0.805 33 L CB 2.023 44.078 42.059 -0.007 0.000 1.253 33 L HN 0.489 8.716 8.230 -0.006 0.000 0.452 34 T N 1.709 116.253 114.554 -0.017 0.000 3.355 34 T HA 0.261 4.600 4.350 -0.018 0.000 0.324 34 T C -0.820 173.859 174.700 -0.035 0.000 0.932 34 T CA -1.136 60.951 62.100 -0.021 0.000 1.032 34 T CB 1.031 69.890 68.868 -0.016 0.000 1.027 34 T HN 1.001 9.108 8.240 -0.019 0.122 0.456 35 T N 6.198 120.730 114.554 -0.036 0.000 2.904 35 T HA 0.513 4.986 4.350 -0.064 -0.162 0.290 35 T C -0.316 174.355 174.700 -0.049 0.000 1.018 35 T CA -1.251 60.819 62.100 -0.049 0.000 1.075 35 T CB 1.290 70.134 68.868 -0.041 0.000 0.986 35 T HN 0.091 8.314 8.240 -0.028 0.000 0.523 36 T N 1.181 115.697 114.554 -0.063 0.000 2.804 36 T HA 0.394 4.720 4.350 -0.040 0.000 0.290 36 T C -1.122 173.546 174.700 -0.055 0.000 1.099 36 T CA -1.477 60.591 62.100 -0.053 0.000 1.011 36 T CB 2.016 70.851 68.868 -0.056 0.000 1.291 36 T HN 0.433 8.625 8.240 -0.079 0.000 0.523 37 S N -0.777 114.899 115.700 -0.042 0.000 2.745 37 S HA 0.176 4.619 4.470 -0.046 0.000 0.292 37 S C -0.639 173.940 174.600 -0.035 0.000 1.127 37 S CA -0.552 57.626 58.200 -0.038 0.000 1.007 37 S CB 1.543 64.727 63.200 -0.027 0.000 1.165 37 S HN 0.197 8.487 8.310 -0.034 0.000 0.544 38 L N -1.019 120.187 121.223 -0.029 0.000 2.455 38 L HA 0.214 4.545 4.340 -0.015 0.000 0.138 38 L C -0.022 176.839 176.870 -0.014 0.000 1.398 38 L CA 0.964 55.792 54.840 -0.020 0.000 0.998 38 L CB 1.275 43.320 42.059 -0.023 0.000 1.985 38 L HN 0.379 8.592 8.230 -0.029 0.000 0.493 39 R N -2.814 117.677 120.500 -0.016 0.000 4.109 39 R HA 0.095 4.429 4.340 -0.009 0.000 0.101 39 R C 0.615 176.907 176.300 -0.013 0.000 0.690 39 R CA 0.263 56.357 56.100 -0.011 0.000 1.473 39 R CB 1.981 32.278 30.300 -0.006 0.000 1.608 39 R HN 0.018 8.275 8.270 -0.023 0.000 0.431 40 N N -0.950 117.740 118.700 -0.017 0.000 2.397 40 N HA 0.119 4.852 4.740 -0.012 0.000 0.190 40 N C -0.722 174.768 175.510 -0.034 0.000 1.099 40 N CA 0.829 53.868 53.050 -0.017 0.000 0.876 40 N CB 1.454 39.935 38.487 -0.010 0.000 1.143 40 N HN -0.172 8.197 8.380 -0.019 0.000 0.468 41 K N -0.794 119.576 120.400 -0.051 0.000 2.283 41 K HA 0.315 4.582 4.320 -0.087 0.000 0.257 41 K C -1.788 174.764 176.600 -0.081 0.000 1.066 41 K CA -1.116 55.118 56.287 -0.087 0.000 0.891 41 K CB 2.481 34.898 32.500 -0.138 0.000 1.438 41 K HN -0.652 7.573 8.250 -0.042 0.000 0.464 42 S N -1.036 114.602 115.700 -0.103 0.000 2.751 42 S HA 0.366 4.832 4.470 -0.073 -0.039 0.310 42 S C -1.173 173.368 174.600 -0.099 0.000 1.128 42 S CA -1.178 56.969 58.200 -0.087 0.000 0.931 42 S CB 2.317 65.473 63.200 -0.074 0.000 1.177 42 S HN 0.220 8.446 8.310 -0.139 0.000 0.530 43 V N -1.987 117.867 119.914 -0.101 0.000 2.808 43 V HA 0.216 4.277 4.120 -0.099 0.000 0.308 43 V C -1.230 174.792 176.094 -0.119 0.000 1.099 43 V CA -0.548 61.681 62.300 -0.117 0.000 0.920 43 V CB 4.028 35.755 31.823 -0.160 0.000 1.014 43 V HN -0.019 8.114 8.190 -0.095 0.000 0.425 44 I N 6.306 126.819 120.570 -0.095 0.000 2.342 44 I HA 0.264 4.392 4.170 -0.070 0.000 0.291 44 I C -0.949 175.116 176.117 -0.087 0.000 1.010 44 I CA -0.038 61.218 61.300 -0.074 0.000 1.308 44 I CB -0.453 37.523 38.000 -0.040 0.000 1.400 44 I HN 0.693 8.854 8.210 -0.080 0.000 0.488 45 T N 2.852 117.358 114.554 -0.080 0.000 2.773 45 T HA 0.618 5.037 4.350 -0.043 -0.095 0.278 45 T C -0.721 173.971 174.700 -0.014 0.000 1.011 45 T CA -2.630 59.434 62.100 -0.059 0.000 1.014 45 T CB 3.452 72.259 68.868 -0.102 0.000 1.293 45 T HN -0.246 7.952 8.240 -0.070 0.000 0.554 46 I N -1.023 119.556 120.570 0.016 0.000 2.336 46 I HA 0.054 4.229 4.170 0.008 0.000 0.292 46 I C -1.183 174.944 176.117 0.015 0.000 0.991 46 I CA -0.247 61.065 61.300 0.019 0.000 1.227 46 I CB 0.620 38.641 38.000 0.035 0.000 1.366 46 I HN -0.166 8.066 8.210 0.037 0.000 0.466 47 D N 8.746 129.148 120.400 0.003 0.000 2.107 47 D HA -0.023 4.620 4.640 0.004 0.000 0.204 47 D C -0.034 176.265 176.300 -0.002 0.000 0.978 47 D CA 1.675 55.675 54.000 0.001 0.000 0.852 47 D CB 1.373 42.170 40.800 -0.005 0.000 1.008 47 D HN 0.724 8.981 8.370 -0.001 0.113 0.458 48 R N -4.518 115.976 120.500 -0.011 0.000 2.692 48 R HA 0.173 4.494 4.340 -0.031 0.000 0.269 48 R C -2.587 173.694 176.300 -0.032 0.000 1.030 48 R CA -0.550 55.535 56.100 -0.024 0.000 0.882 48 R CB 3.507 33.795 30.300 -0.021 0.000 1.250 48 R HN -0.548 7.716 8.270 -0.010 0.000 0.465 49 I N -0.641 119.897 120.570 -0.053 0.000 2.793 49 I HA 0.191 4.339 4.170 -0.037 0.000 0.313 49 I C -0.291 175.800 176.117 -0.042 0.000 0.998 49 I CA -1.386 59.883 61.300 -0.052 0.000 1.140 49 I CB 1.558 39.509 38.000 -0.082 0.000 1.327 49 I HN 0.270 8.439 8.210 -0.069 0.000 0.491 50 K N 4.273 124.654 120.400 -0.032 0.000 2.218 50 K HA 0.299 4.605 4.320 -0.023 0.000 0.276 50 K C -1.700 174.884 176.600 -0.027 0.000 1.022 50 K CA -2.172 54.100 56.287 -0.025 0.000 0.946 50 K CB 0.497 32.986 32.500 -0.017 0.000 1.000 50 K HN 0.110 8.342 8.250 -0.030 0.000 0.468 51 P HA -0.028 4.376 4.420 -0.026 0.000 0.275 51 P C -0.766 176.524 177.300 -0.016 0.000 1.227 51 P CA -0.032 63.056 63.100 -0.021 0.000 0.781 51 P CB 0.174 31.863 31.700 -0.017 0.000 0.906 52 A N 0.818 123.629 122.820 -0.015 0.000 2.832 52 A HA -0.348 3.967 4.320 -0.009 0.000 0.280 52 A C -0.928 176.651 177.584 -0.009 0.000 1.464 52 A CA 1.027 53.058 52.037 -0.010 0.000 0.804 52 A CB -1.179 17.816 19.000 -0.008 0.000 1.020 52 A HN 0.395 8.534 8.150 -0.017 0.000 0.563 53 S N -3.355 112.337 115.700 -0.012 0.000 2.745 53 S HA 0.151 4.616 4.470 -0.008 0.000 0.292 53 S C 0.850 175.446 174.600 -0.008 0.000 1.133 53 S CA -1.758 56.435 58.200 -0.010 0.000 0.998 53 S CB 2.051 65.243 63.200 -0.014 0.000 1.087 53 S HN -0.830 7.448 8.310 -0.017 0.022 0.551 54 V N 2.134 122.045 119.914 -0.005 0.000 2.515 54 V HA -0.296 3.825 4.120 0.000 0.000 0.250 54 V C 1.193 177.287 176.094 0.000 0.000 1.058 54 V CA 3.527 65.826 62.300 -0.001 0.000 1.064 54 V CB 0.053 31.877 31.823 0.001 0.000 0.675 54 V HN 0.550 8.737 8.190 -0.005 0.000 0.461 55 V N -0.717 119.195 119.914 -0.004 0.000 2.535 55 V HA -0.341 3.783 4.120 0.007 0.000 0.246 55 V C 1.820 177.906 176.094 -0.014 0.000 1.045 55 V CA 3.547 65.845 62.300 -0.003 0.000 1.058 55 V CB -0.515 31.304 31.823 -0.007 0.000 0.689 55 V HN -0.585 7.580 8.190 -0.007 0.021 0.461 56 D N -0.853 119.532 120.400 -0.026 0.000 2.120 56 D HA -0.164 4.434 4.640 -0.071 0.000 0.202 56 D C 1.702 177.991 176.300 -0.019 0.000 0.972 56 D CA 3.004 56.978 54.000 -0.042 0.000 0.837 56 D CB 0.355 41.127 40.800 -0.046 0.000 0.989 56 D HN 0.066 8.423 8.370 -0.022 0.000 0.469 57 R N -2.407 118.087 120.500 -0.009 0.000 2.120 57 R HA -0.207 4.132 4.340 -0.001 0.000 0.234 57 R C 1.702 178.007 176.300 0.009 0.000 1.123 57 R CA 2.560 58.660 56.100 -0.000 0.000 0.975 57 R CB 0.060 30.360 30.300 -0.000 0.000 0.866 57 R HN 0.125 8.275 8.270 -0.011 0.114 0.446 58 S N -2.119 113.588 115.700 0.011 0.000 2.406 58 S HA -0.054 4.426 4.470 0.017 0.000 0.224 58 S C 0.797 175.418 174.600 0.035 0.000 1.030 58 S CA 1.197 59.409 58.200 0.019 0.000 0.958 58 S CB 1.295 64.505 63.200 0.017 0.000 0.811 58 S HN -0.643 7.654 8.310 0.006 0.017 0.489 59 G N -0.111 108.715 108.800 0.042 0.000 2.248 59 G HA2 -0.351 3.686 3.960 0.086 0.000 0.252 59 G HA3 -0.351 3.671 3.960 0.104 0.000 0.252 59 G C -1.060 173.910 174.900 0.117 0.000 1.085 59 G CA 0.076 45.231 45.100 0.092 0.000 0.845 59 G HN -0.322 7.870 8.290 0.023 0.112 0.494 60 A N -0.563 122.308 122.820 0.085 0.000 1.887 60 A HA 0.152 4.514 4.320 0.070 0.000 0.210 60 A C -0.724 176.928 177.584 0.113 0.000 1.221 60 A CA 0.771 52.855 52.037 0.078 0.000 0.635 60 A CB 1.293 20.320 19.000 0.045 0.000 0.881 60 A HN -0.540 7.644 8.150 0.056 0.000 0.456 61 L N -3.702 117.581 121.223 0.099 0.000 2.400 61 L HA 0.089 4.499 4.340 0.117 0.000 0.264 61 L C -1.780 175.184 176.870 0.157 0.000 1.061 61 L CA -0.855 54.049 54.840 0.107 0.000 0.799 61 L CB 2.082 44.168 42.059 0.046 0.000 1.240 61 L HN -0.388 7.879 8.230 0.061 0.000 0.461 62 H N -3.022 116.057 119.070 0.015 0.000 3.046 62 H HA 0.298 4.861 4.556 0.012 0.000 0.363 62 H C -2.111 173.230 175.328 0.022 0.000 1.203 62 H CA -1.997 54.061 56.048 0.016 0.000 1.169 62 H CB 4.272 34.042 29.762 0.013 0.000 1.851 62 H HN 0.130 8.508 8.280 0.163 0.000 0.546 63 P HA -0.140 4.475 4.420 0.043 -0.169 0.269 63 P C -0.233 177.125 177.300 0.097 0.000 1.263 63 P CA 0.675 63.812 63.100 0.060 0.000 0.813 63 P CB -0.734 30.980 31.700 0.023 0.000 0.868 64 G N 5.831 114.690 108.800 0.099 0.000 2.421 64 G HA2 -0.283 3.745 3.960 0.113 0.000 0.188 64 G HA3 -0.283 3.748 3.960 0.118 0.000 0.188 64 G C -0.856 174.169 174.900 0.208 0.000 1.001 64 G CA -0.167 45.010 45.100 0.129 0.000 0.693 64 G HN 0.273 8.614 8.290 0.084 0.000 0.479 65 D N 2.518 123.021 120.400 0.172 0.000 2.449 65 D HA -0.136 4.592 4.640 0.147 0.000 0.236 65 D C -1.242 175.238 176.300 0.301 0.000 1.149 65 D CA 2.339 56.451 54.000 0.187 0.000 0.878 65 D CB 0.706 41.578 40.800 0.121 0.000 1.198 65 D HN -0.714 7.741 8.370 0.143 0.000 0.446 66 H N 1.592 120.669 119.070 0.012 0.000 2.741 66 H HA 0.206 4.765 4.556 0.006 0.000 0.282 66 H C 0.140 175.472 175.328 0.007 0.000 1.122 66 H CA -1.068 54.984 56.048 0.007 0.000 1.293 66 H CB -0.777 28.987 29.762 0.002 0.000 1.415 66 H HN 0.442 8.864 8.280 0.236 0.000 0.472 67 I N 4.034 124.653 120.570 0.081 0.000 2.505 67 I HA -0.324 3.988 4.170 0.057 -0.108 0.287 67 I C -0.943 175.197 176.117 0.040 0.000 1.104 67 I CA 1.684 63.014 61.300 0.049 0.000 1.387 67 I CB -0.941 37.073 38.000 0.024 0.000 1.404 67 I HN -0.429 7.806 8.210 0.042 0.000 0.528 68 L N 6.709 127.958 121.223 0.043 0.000 2.298 68 L HA 0.021 4.382 4.340 0.035 0.000 0.209 68 L C -0.381 176.504 176.870 0.026 0.000 1.084 68 L CA 1.188 56.049 54.840 0.035 0.000 0.816 68 L CB 0.673 42.754 42.059 0.037 0.000 0.967 68 L HN 0.823 8.979 8.230 0.045 0.101 0.460 69 S N -4.643 111.072 115.700 0.024 0.000 2.595 69 S HA 0.640 5.295 4.470 0.020 -0.172 0.270 69 S C -1.872 172.739 174.600 0.018 0.000 1.145 69 S CA -0.260 57.952 58.200 0.021 0.000 0.825 69 S CB 3.198 66.410 63.200 0.020 0.000 1.107 69 S HN -0.253 8.073 8.310 0.026 0.000 0.461 70 I N -0.782 119.798 120.570 0.016 0.000 2.563 70 I HA 0.345 4.696 4.170 0.015 -0.172 0.285 70 I C -0.146 175.978 176.117 0.012 0.000 1.123 70 I CA -0.151 61.157 61.300 0.014 0.000 1.059 70 I CB 3.633 41.640 38.000 0.013 0.000 1.229 70 I HN 0.378 8.490 8.210 0.016 0.108 0.442 71 D N 7.479 127.886 120.400 0.011 0.000 2.870 71 D HA -0.356 4.289 4.640 0.009 0.000 0.228 71 D C -0.395 175.911 176.300 0.010 0.000 1.147 71 D CA 1.915 55.921 54.000 0.010 0.000 0.757 71 D CB -0.128 40.677 40.800 0.009 0.000 1.091 71 D HN 1.123 9.403 8.370 0.012 0.098 0.429 72 G N -5.018 103.789 108.800 0.011 0.000 2.157 72 G HA2 -0.409 3.558 3.960 0.012 0.000 0.248 72 G HA3 -0.409 3.557 3.960 0.009 0.000 0.248 72 G C -0.842 174.066 174.900 0.013 0.000 0.979 72 G CA 0.161 45.268 45.100 0.011 0.000 0.650 72 G HN 0.368 8.642 8.290 0.012 0.023 0.529 73 T N 3.759 118.321 114.554 0.014 0.000 2.743 73 T HA 0.050 4.410 4.350 0.017 0.000 0.292 73 T C -0.505 174.208 174.700 0.021 0.000 0.972 73 T CA -0.432 61.678 62.100 0.017 0.000 0.967 73 T CB 0.827 69.705 68.868 0.015 0.000 0.926 73 T HN -0.497 7.558 8.240 0.014 0.193 0.459 74 S N 8.552 124.268 115.700 0.027 0.000 2.537 74 S HA -0.142 4.346 4.470 0.030 0.000 0.286 74 S C -0.217 174.405 174.600 0.037 0.000 1.299 74 S CA 1.467 59.688 58.200 0.035 0.000 1.067 74 S CB 0.426 63.654 63.200 0.046 0.000 0.864 74 S HN 0.758 9.084 8.310 0.026 0.000 0.494 75 M N 3.976 123.592 119.600 0.027 0.000 2.853 75 M HA 0.192 4.681 4.480 0.015 0.000 0.274 75 M C -0.333 175.966 176.300 -0.001 0.000 1.289 75 M CA -1.784 53.524 55.300 0.013 0.000 1.031 75 M CB -1.797 30.805 32.600 0.004 0.000 1.352 75 M HN 0.081 8.386 8.290 0.026 0.000 0.485 76 E N -0.368 119.845 120.200 0.023 0.000 2.290 76 E HA -0.061 4.253 4.350 -0.059 0.000 0.197 76 E C -0.247 176.273 176.600 -0.133 0.000 0.948 76 E CA 0.751 57.141 56.400 -0.018 0.000 0.895 76 E CB 1.137 30.879 29.700 0.070 0.000 0.865 76 E HN -0.050 8.245 8.360 0.056 0.099 0.486 77 H N -3.276 115.792 119.070 -0.004 0.000 2.651 77 H HA 0.234 4.787 4.556 -0.006 0.000 0.241 77 H C -0.809 174.516 175.328 -0.005 0.000 1.225 77 H CA -0.776 55.269 56.048 -0.005 0.000 0.942 77 H CB 0.033 29.794 29.762 -0.003 0.000 1.996 77 H HN -0.087 8.280 8.280 0.145 0.000 0.600 78 C N -0.554 118.776 119.300 0.052 0.000 2.531 78 C HA 0.158 4.646 4.460 0.047 0.000 0.369 78 C C -1.114 173.880 174.990 0.006 0.000 1.258 78 C CA -0.822 58.215 59.018 0.033 0.000 1.876 78 C CB 2.578 30.332 27.740 0.024 0.000 2.256 78 C HN -0.265 7.975 8.230 0.015 0.000 0.510 79 S N -2.052 113.652 115.700 0.006 0.000 2.823 79 S HA 0.303 4.766 4.470 -0.012 0.000 0.316 79 S C 0.552 175.148 174.600 -0.006 0.000 1.116 79 S CA -1.531 56.667 58.200 -0.004 0.000 0.911 79 S CB 2.693 65.893 63.200 0.001 0.000 1.276 79 S HN 0.060 8.377 8.310 0.011 0.000 0.565 80 L N 2.442 123.660 121.223 -0.009 0.000 2.131 80 L HA -0.115 4.219 4.340 -0.010 0.000 0.206 80 L C 1.831 178.699 176.870 -0.004 0.000 1.087 80 L CA 3.015 57.850 54.840 -0.009 0.000 0.767 80 L CB 0.118 42.170 42.059 -0.010 0.000 0.917 80 L HN 0.506 8.731 8.230 -0.009 0.000 0.441 81 L N -1.543 119.678 121.223 -0.002 0.000 2.027 81 L HA -0.317 4.022 4.340 -0.001 0.000 0.206 81 L C 2.132 179.003 176.870 0.002 0.000 1.074 81 L CA 3.229 58.069 54.840 -0.000 0.000 0.745 81 L CB -0.822 41.238 42.059 0.001 0.000 0.898 81 L HN -0.295 7.933 8.230 -0.002 0.000 0.433 82 E N -0.933 119.269 120.200 0.004 0.000 2.051 82 E HA -0.354 4.000 4.350 0.006 0.000 0.192 82 E C 1.905 178.509 176.600 0.005 0.000 0.991 82 E CA 3.250 59.654 56.400 0.006 0.000 0.799 82 E CB -0.214 29.491 29.700 0.010 0.000 0.748 82 E HN 0.256 8.618 8.360 0.004 0.000 0.449 83 A N -1.671 121.151 122.820 0.003 0.000 1.877 83 A HA -0.286 4.037 4.320 0.005 0.000 0.216 83 A C 2.154 179.739 177.584 0.002 0.000 1.186 83 A CA 3.269 55.308 52.037 0.003 0.000 0.620 83 A CB -0.590 18.409 19.000 -0.001 0.000 0.822 83 A HN -0.524 7.627 8.150 0.002 0.000 0.443 84 T N -0.130 114.424 114.554 0.001 0.000 2.833 84 T HA -0.369 3.981 4.350 0.000 0.000 0.269 84 T C 2.111 176.812 174.700 0.001 0.000 1.054 84 T CA 5.128 67.228 62.100 0.000 0.000 1.135 84 T CB -0.468 68.399 68.868 -0.001 0.000 0.869 84 T HN -0.165 8.075 8.240 -0.000 0.000 0.466 85 K N 1.310 121.711 120.400 0.002 0.000 2.155 85 K HA -0.213 4.108 4.320 0.002 0.000 0.203 85 K C 2.268 178.870 176.600 0.003 0.000 1.052 85 K CA 3.001 59.289 56.287 0.003 0.000 0.948 85 K CB -0.237 32.265 32.500 0.003 0.000 0.728 85 K HN -0.459 7.670 8.250 0.002 0.122 0.448 86 L N -1.680 119.545 121.223 0.004 0.000 2.056 86 L HA -0.307 4.036 4.340 0.005 0.000 0.207 86 L C 1.483 178.356 176.870 0.005 0.000 1.078 86 L CA 2.483 57.327 54.840 0.005 0.000 0.749 86 L CB -0.014 42.049 42.059 0.007 0.000 0.901 86 L HN -0.677 7.429 8.230 0.004 0.127 0.433 87 L N -4.627 116.599 121.223 0.005 0.000 2.131 87 L HA -0.342 4.001 4.340 0.006 0.000 0.210 87 L C 1.471 178.342 176.870 0.003 0.000 1.092 87 L CA 2.147 56.990 54.840 0.004 0.000 0.759 87 L CB -0.106 41.955 42.059 0.004 0.000 0.903 87 L HN -0.751 7.481 8.230 0.004 0.000 0.435 88 A N -3.195 119.626 122.820 0.003 0.000 1.970 88 A HA -0.162 4.159 4.320 0.001 0.000 0.216 88 A C 1.029 178.614 177.584 0.002 0.000 1.170 88 A CA 1.693 53.731 52.037 0.002 0.000 0.645 88 A CB -0.031 18.970 19.000 0.001 0.000 0.816 88 A HN -0.592 7.438 8.150 0.003 0.121 0.447 89 S N -0.438 115.263 115.700 0.003 0.000 4.120 89 S HA 0.043 4.514 4.470 0.003 0.000 0.196 89 S C -1.630 172.972 174.600 0.004 0.000 1.447 89 S CA 0.527 58.729 58.200 0.003 0.000 0.939 89 S CB -1.249 61.953 63.200 0.003 0.000 1.496 89 S HN -0.585 7.620 8.310 0.003 0.106 0.460 90 I N 1.559 122.131 120.570 0.003 0.000 2.582 90 I HA 0.246 4.419 4.170 0.004 0.000 0.292 90 I C -0.337 175.782 176.117 0.003 0.000 1.066 90 I CA -2.217 59.086 61.300 0.004 0.000 1.053 90 I CB 2.621 40.624 38.000 0.004 0.000 1.241 90 I HN -0.504 7.655 8.210 0.003 0.053 0.421 91 S N 4.579 120.281 115.700 0.003 0.000 2.371 91 S HA -0.240 4.232 4.470 0.003 0.000 0.221 91 S C 0.565 175.167 174.600 0.003 0.000 1.036 91 S CA 2.504 60.706 58.200 0.003 0.000 0.965 91 S CB 0.916 64.118 63.200 0.003 0.000 0.845 91 S HN 0.478 8.790 8.310 0.004 0.000 0.475 92 E N -2.490 117.712 120.200 0.003 0.000 3.590 92 E HA 0.121 4.473 4.350 0.003 0.000 0.223 92 E C -2.566 174.037 176.600 0.004 0.000 1.195 92 E CA 1.055 57.457 56.400 0.004 0.000 1.670 92 E CB 1.992 31.694 29.700 0.003 0.000 1.578 92 E HN 0.206 8.569 8.360 0.004 0.000 0.763 93 K N -1.559 118.844 120.400 0.005 0.000 2.182 93 K HA 0.462 5.014 4.320 0.006 -0.228 0.262 93 K C -1.119 175.485 176.600 0.007 0.000 0.957 93 K CA -1.756 54.535 56.287 0.006 0.000 0.842 93 K CB 1.863 34.366 32.500 0.006 0.000 1.099 93 K HN -0.548 7.705 8.250 0.005 0.000 0.438 94 V N 3.683 123.602 119.914 0.008 0.000 2.408 94 V HA 0.052 4.177 4.120 0.008 0.000 0.267 94 V C -1.156 174.944 176.094 0.010 0.000 1.047 94 V CA -2.058 60.247 62.300 0.008 0.000 0.937 94 V CB 1.607 33.435 31.823 0.009 0.000 0.999 94 V HN -0.118 8.077 8.190 0.008 0.000 0.472 95 R N 9.277 129.783 120.500 0.010 0.000 2.893 95 R HA 0.116 4.462 4.340 0.011 0.000 0.243 95 R C -1.692 174.616 176.300 0.013 0.000 1.481 95 R CA -0.838 55.269 56.100 0.011 0.000 1.250 95 R CB -0.480 29.826 30.300 0.010 0.000 1.213 95 R HN 0.463 8.739 8.270 0.009 0.000 0.609 96 L N 5.133 126.365 121.223 0.015 0.000 2.265 96 L HA 0.231 4.581 4.340 0.017 0.000 0.289 96 L C -1.803 175.079 176.870 0.020 0.000 1.033 96 L CA -0.803 54.048 54.840 0.018 0.000 0.814 96 L CB 2.160 44.231 42.059 0.021 0.000 1.203 96 L HN -0.198 8.041 8.230 0.015 0.000 0.423 97 E N 5.937 126.150 120.200 0.021 0.000 2.014 97 E HA 0.493 5.048 4.350 0.020 -0.192 0.275 97 E C -0.928 175.690 176.600 0.029 0.000 0.997 97 E CA -0.531 55.882 56.400 0.022 0.000 0.804 97 E CB 0.897 30.609 29.700 0.020 0.000 1.090 97 E HN 0.845 9.114 8.360 0.020 0.102 0.401 98 I N 3.855 124.444 120.570 0.031 0.000 2.607 98 I HA 0.228 4.545 4.170 0.052 -0.116 0.305 98 I C -1.218 174.919 176.117 0.033 0.000 0.995 98 I CA -1.414 59.910 61.300 0.041 0.000 1.148 98 I CB 3.220 41.246 38.000 0.043 0.000 1.323 98 I HN 0.894 9.119 8.210 0.026 0.000 0.461 99 L N 5.254 126.503 121.223 0.043 0.000 2.397 99 L HA 0.195 4.546 4.340 0.018 0.000 0.271 99 L C -2.141 174.724 176.870 -0.009 0.000 1.148 99 L CA -2.138 52.714 54.840 0.020 0.000 0.825 99 L CB 0.795 42.872 42.059 0.030 0.000 1.117 99 L HN -0.001 8.272 8.230 0.071 0.000 0.456 100 P HA -0.116 4.290 4.420 -0.022 0.000 0.250 100 P C -1.239 176.032 177.300 -0.049 0.000 1.198 100 P CA 0.425 63.508 63.100 -0.027 0.000 1.118 100 P CB -1.139 30.548 31.700 -0.023 0.000 1.208 101 V N 0.539 120.421 119.914 -0.054 0.000 2.834 101 V HA 0.515 4.579 4.120 -0.093 0.000 0.313 101 V C -0.375 175.676 176.094 -0.072 0.000 1.060 101 V CA -4.035 58.219 62.300 -0.077 0.000 0.989 101 V CB 1.637 33.412 31.823 -0.080 0.000 1.041 101 V HN -0.540 7.626 8.190 -0.040 0.000 0.459 102 P HA -0.155 4.229 4.420 -0.060 0.000 0.220 102 P C 1.119 178.363 177.300 -0.093 0.000 1.148 102 P CA 2.187 65.244 63.100 -0.071 0.000 0.803 102 P CB 0.165 31.827 31.700 -0.063 0.000 0.782 103 Q N -4.041 115.685 119.800 -0.123 0.000 2.172 103 Q HA -0.111 4.100 4.340 -0.215 0.000 0.200 103 Q C 0.297 176.167 176.000 -0.217 0.000 0.964 103 Q CA 1.395 57.068 55.803 -0.216 0.000 0.855 103 Q CB 0.532 29.099 28.738 -0.285 0.000 0.918 103 Q HN 0.234 8.409 8.270 -0.106 0.031 0.444 104 S N -2.094 113.529 115.700 -0.128 0.000 2.689 104 S HA 0.189 4.611 4.470 -0.080 0.000 0.274 104 S C -1.994 172.579 174.600 -0.046 0.000 1.176 104 S CA 0.247 58.399 58.200 -0.080 0.000 1.014 104 S CB 1.749 64.918 63.200 -0.051 0.000 1.071 104 S HN -0.616 7.512 8.310 -0.104 0.119 0.478 105 Q N 2.884 122.662 119.800 -0.037 0.000 2.088 105 Q HA 0.123 4.449 4.340 -0.022 0.000 0.270 105 Q C -1.903 174.087 176.000 -0.017 0.000 0.854 105 Q CA 0.303 56.091 55.803 -0.026 0.000 1.104 105 Q CB 0.900 29.620 28.738 -0.030 0.000 1.251 105 Q HN 0.262 8.509 8.270 -0.039 0.000 0.436 106 R N -1.166 119.326 120.500 -0.012 0.000 2.561 106 R HA 0.339 4.676 4.340 -0.005 0.000 0.266 106 R C -1.702 174.598 176.300 -0.000 0.000 1.091 106 R CA -1.861 54.236 56.100 -0.006 0.000 0.927 106 R CB 1.564 31.859 30.300 -0.008 0.000 1.240 106 R HN -0.336 7.927 8.270 -0.013 0.000 0.449 107 P HA 0.017 4.443 4.420 0.009 0.000 0.221 107 P C -0.638 176.666 177.300 0.007 0.000 1.155 107 P CA 1.117 64.221 63.100 0.007 0.000 0.812 107 P CB 0.660 32.364 31.700 0.006 0.000 0.801 108 L N -1.410 119.816 121.223 0.005 0.000 2.489 108 L HA 0.320 4.664 4.340 0.007 0.000 0.257 108 L C -1.369 175.503 176.870 0.003 0.000 1.215 108 L CA -0.789 54.054 54.840 0.005 0.000 0.915 108 L CB -0.010 42.052 42.059 0.005 0.000 1.146 108 L HN -0.474 7.757 8.230 0.003 0.000 0.494 109 R N 1.211 121.713 120.500 0.003 0.000 2.536 109 R HA 0.534 4.874 4.340 -0.001 0.000 0.279 109 R C -1.723 174.578 176.300 0.002 0.000 1.001 109 R CA -1.855 54.245 56.100 0.000 0.000 1.027 109 R CB -0.196 30.102 30.300 -0.003 0.000 1.096 109 R HN -0.010 8.263 8.270 0.005 0.000 0.502 110 P HA 0.026 4.447 4.420 0.003 0.000 0.272 110 P C -1.380 175.921 177.300 0.003 0.000 1.230 110 P CA -0.388 62.714 63.100 0.002 0.000 0.788 110 P CB 0.551 32.252 31.700 0.000 0.000 0.949 111 S N 1.338 117.041 115.700 0.004 0.000 2.389 111 S HA 0.219 4.692 4.470 0.005 0.000 0.201 111 S C -0.743 173.860 174.600 0.005 0.000 1.422 111 S CA 0.180 58.383 58.200 0.006 0.000 1.216 111 S CB -0.009 63.196 63.200 0.009 0.000 1.130 111 S HN 0.087 8.400 8.310 0.004 0.000 0.465 112 S N 4.779 120.481 115.700 0.004 0.000 2.687 112 S HA 0.361 4.834 4.470 0.003 0.000 0.283 112 S C -1.162 173.440 174.600 0.004 0.000 1.170 112 S CA -0.339 57.863 58.200 0.003 0.000 1.008 112 S CB 0.755 63.956 63.200 0.002 0.000 1.026 112 S HN 0.013 8.324 8.310 0.003 0.000 0.541 113 G N 1.956 110.758 108.800 0.003 0.000 2.326 113 G HA2 -0.018 3.943 3.960 0.003 0.000 0.478 113 G HA3 -0.018 3.944 3.960 0.005 0.000 0.478 113 G C -2.126 172.776 174.900 0.004 0.000 1.551 113 G CA -0.550 44.553 45.100 0.004 0.000 0.946 113 G HN -0.266 8.025 8.290 0.003 0.000 0.671 114 P HA -0.038 4.383 4.420 0.003 0.000 0.212 114 P C 0.122 177.424 177.300 0.004 0.000 1.178 114 P CA 0.685 63.786 63.100 0.003 0.000 0.915 114 P CB 0.545 32.246 31.700 0.003 0.000 0.788 115 S N -1.928 113.774 115.700 0.004 0.000 2.654 115 S HA 0.214 4.686 4.470 0.004 0.000 0.283 115 S C -0.115 174.488 174.600 0.006 0.000 1.180 115 S CA -0.055 58.148 58.200 0.005 0.000 1.021 115 S CB 1.366 64.568 63.200 0.005 0.000 1.018 115 S HN -0.157 8.155 8.310 0.004 0.000 0.532 116 S N 1.823 117.527 115.700 0.007 0.000 3.324 116 S HA -0.047 4.429 4.470 0.010 0.000 0.229 116 S C -0.330 174.274 174.600 0.008 0.000 1.043 116 S CA 0.248 58.453 58.200 0.008 0.000 1.107 116 S CB 0.545 63.750 63.200 0.008 0.000 1.057 116 S HN 0.253 8.567 8.310 0.006 0.000 0.418 117 G N 0.000 108.803 108.800 0.006 0.000 5.446 117 G HA2 0.000 nan 3.960 nan 0.000 0.244 117 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 117 G CA 0.000 45.103 45.100 0.004 0.000 0.502 117 G HN 0.000 8.293 8.290 0.005 0.000 0.925