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 2db0_1_B DATA FIRST_RESID 9 DATA SEQUENCE DIREALANGE HLEKILIMAK YDESVLKKLI ELLDDDLWTV VKNAISIIMV DATA SEQUENCE IAKTREDLYE PMLKKLFSLL KKSEAIPLTQ EIAKAFGQMA KEKPELVKSM DATA SEQUENCE IPVLFANYRI GDEKTKINVS YALEEIAKAN PMLMASIVRD FMSMLSSKNR DATA SEQUENCE EDKLTALNFI EAMGENSFKY VNPFLPRIIN LLHDGDEIVR ASAVEALVHL DATA SEQUENCE ATLNDKLRKV VIKRLEELND TSSLVNKTVK EGISRLLLLE 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.288 176.300 -0.020 0.000 2.045 9 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 9 D CB 0.000 40.789 40.800 -0.017 0.000 0.688 10 I N 0.385 120.948 120.570 -0.013 0.000 2.208 10 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 10 I C 2.627 178.736 176.117 -0.013 0.000 1.097 10 I CA 0.938 62.233 61.300 -0.008 0.000 1.363 10 I CB -0.496 37.503 38.000 -0.002 0.000 1.051 10 I HN 0.427 nan 8.210 nan 0.000 0.413 11 R N 1.394 121.884 120.500 -0.016 0.000 2.096 11 R HA -0.214 4.125 4.340 -0.000 0.000 0.240 11 R C 2.031 178.312 176.300 -0.032 0.000 1.139 11 R CA 2.125 58.212 56.100 -0.022 0.000 0.952 11 R CB -0.416 29.872 30.300 -0.019 0.000 0.854 11 R HN 0.532 nan 8.270 nan 0.000 0.436 12 E N -0.614 119.567 120.200 -0.032 0.000 2.112 12 E HA -0.033 4.317 4.350 -0.000 0.000 0.190 12 E C 1.939 178.517 176.600 -0.037 0.000 0.979 12 E CA 0.787 57.164 56.400 -0.039 0.000 0.814 12 E CB -0.074 29.603 29.700 -0.037 0.000 0.762 12 E HN 0.402 nan 8.360 nan 0.000 0.460 13 A N 1.339 124.142 122.820 -0.028 0.000 1.930 13 A HA -0.114 4.205 4.320 -0.000 0.000 0.217 13 A C 2.172 179.764 177.584 0.013 0.000 1.175 13 A CA 0.913 52.944 52.037 -0.010 0.000 0.627 13 A CB -0.473 18.524 19.000 -0.005 0.000 0.815 13 A HN 0.108 nan 8.150 nan 0.000 0.443 14 L N -0.998 120.218 121.223 -0.011 0.000 2.072 14 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 14 L C 3.017 179.851 176.870 -0.061 0.000 1.079 14 L CA 0.968 55.795 54.840 -0.022 0.000 0.752 14 L CB -0.379 41.664 42.059 -0.025 0.000 0.906 14 L HN 0.405 nan 8.230 nan 0.000 0.436 15 A N -0.623 122.149 122.820 -0.080 0.000 2.015 15 A HA -0.066 4.253 4.320 -0.000 0.000 0.219 15 A C 1.414 178.909 177.584 -0.147 0.000 1.163 15 A CA 1.035 52.986 52.037 -0.143 0.000 0.646 15 A CB -0.308 18.616 19.000 -0.125 0.000 0.806 15 A HN 0.373 nan 8.150 nan 0.000 0.448 16 N N -0.887 117.771 118.700 -0.071 0.000 2.752 16 N HA 0.391 5.131 4.740 -0.000 0.000 0.316 16 N C 0.657 176.176 175.510 0.016 0.000 1.343 16 N CA 0.379 53.408 53.050 -0.035 0.000 0.875 16 N CB -0.727 37.756 38.487 -0.007 0.000 1.120 16 N HN 0.293 nan 8.380 nan 0.000 0.562 17 G N 0.612 109.469 108.800 0.096 0.000 2.953 17 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.304 17 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.304 17 G C 0.133 175.100 174.900 0.111 0.000 0.243 17 G CA 0.352 45.577 45.100 0.207 0.000 1.218 17 G HN 0.595 nan 8.290 nan 0.000 0.250 18 E N 1.855 122.005 120.200 -0.084 0.000 2.676 18 E HA 0.067 4.417 4.350 -0.000 0.000 0.318 18 E C 0.061 176.501 176.600 -0.267 0.000 1.514 18 E CA -0.316 56.009 56.400 -0.124 0.000 1.667 18 E CB -0.204 29.436 29.700 -0.100 0.000 1.336 18 E HN 0.668 nan 8.360 nan 0.000 0.492 19 H N 0.503 119.570 119.070 -0.006 0.000 2.727 19 H HA 0.080 4.635 4.556 -0.001 0.000 0.312 19 H C 0.838 176.166 175.328 -0.000 0.000 1.204 19 H CA -0.212 55.835 56.048 -0.002 0.000 1.122 19 H CB 0.130 29.889 29.762 -0.005 0.000 1.453 19 H HN 0.309 nan 8.280 nan 0.000 0.514 20 L N 0.200 121.456 121.223 0.056 0.000 2.275 20 L HA -0.125 4.215 4.340 -0.000 0.000 0.215 20 L C 2.405 179.299 176.870 0.040 0.000 1.119 20 L CA 1.434 56.298 54.840 0.040 0.000 0.790 20 L CB -0.038 42.031 42.059 0.017 0.000 0.919 20 L HN 0.497 nan 8.230 nan 0.000 0.443 21 E N -0.519 119.705 120.200 0.040 0.000 2.112 21 E HA -0.235 4.115 4.350 -0.000 0.000 0.190 21 E C 2.123 178.751 176.600 0.046 0.000 0.979 21 E CA 0.646 57.068 56.400 0.037 0.000 0.814 21 E CB 0.179 29.898 29.700 0.031 0.000 0.762 21 E HN 0.120 nan 8.360 nan 0.000 0.460 22 K N 0.728 121.158 120.400 0.051 0.000 2.026 22 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 22 K C 1.884 178.511 176.600 0.045 0.000 1.048 22 K CA 1.205 57.520 56.287 0.046 0.000 0.929 22 K CB -0.282 32.243 32.500 0.042 0.000 0.713 22 K HN 0.177 nan 8.250 nan 0.000 0.439 23 I N 0.985 121.581 120.570 0.043 0.000 2.248 23 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 23 I C 2.138 178.277 176.117 0.035 0.000 1.107 23 I CA 0.985 62.306 61.300 0.035 0.000 1.373 23 I CB -1.109 36.909 38.000 0.030 0.000 1.055 23 I HN 0.229 nan 8.210 nan 0.000 0.418 24 L N 0.758 122.003 121.223 0.037 0.000 2.056 24 L HA -0.132 4.207 4.340 -0.000 0.000 0.207 24 L C 2.337 179.241 176.870 0.056 0.000 1.078 24 L CA 1.722 56.582 54.840 0.034 0.000 0.749 24 L CB -0.599 41.477 42.059 0.029 0.000 0.901 24 L HN -0.022 nan 8.230 nan 0.000 0.433 25 I N 0.016 120.636 120.570 0.082 0.000 2.099 25 I HA -0.326 3.843 4.170 -0.000 0.000 0.239 25 I C 2.600 178.850 176.117 0.221 0.000 1.066 25 I CA 1.997 63.387 61.300 0.150 0.000 1.324 25 I CB -1.240 36.822 38.000 0.104 0.000 1.037 25 I HN 0.346 nan 8.210 nan 0.000 0.401 26 M N 0.161 119.842 119.600 0.135 0.000 2.267 26 M HA -0.174 4.306 4.480 -0.000 0.000 0.263 26 M C 2.243 178.599 176.300 0.093 0.000 1.063 26 M CA 1.840 57.210 55.300 0.117 0.000 1.090 26 M CB -0.515 32.121 32.600 0.060 0.000 1.392 26 M HN 0.271 nan 8.290 nan 0.000 0.422 27 A N 0.466 123.320 122.820 0.057 0.000 1.898 27 A HA -0.123 4.197 4.320 -0.000 0.000 0.214 27 A C 2.167 179.732 177.584 -0.031 0.000 1.183 27 A CA 1.460 53.504 52.037 0.012 0.000 0.622 27 A CB -0.494 18.503 19.000 -0.004 0.000 0.824 27 A HN 0.460 nan 8.150 nan 0.000 0.444 28 K N -1.936 118.426 120.400 -0.063 0.000 2.362 28 K HA -0.095 4.224 4.320 -0.000 0.000 0.200 28 K C 0.925 177.213 176.600 -0.521 0.000 1.046 28 K CA 1.230 57.364 56.287 -0.255 0.000 0.952 28 K CB -0.176 32.169 32.500 -0.259 0.000 0.753 28 K HN 0.600 nan 8.250 nan 0.000 0.466 29 Y N -0.486 119.808 120.300 -0.011 0.000 2.442 29 Y HA 0.141 4.690 4.550 -0.000 0.000 0.250 29 Y C -0.270 175.624 175.900 -0.010 0.000 1.113 29 Y CA -0.454 57.640 58.100 -0.010 0.000 1.273 29 Y CB 0.891 39.347 38.460 -0.007 0.000 1.138 29 Y HN 0.068 nan 8.280 nan 0.000 0.522 30 D N -0.173 120.283 120.400 0.092 0.000 2.479 30 D HA 0.077 4.717 4.640 -0.000 0.000 0.246 30 D C 0.531 176.840 176.300 0.015 0.000 1.336 30 D CA -0.232 53.801 54.000 0.055 0.000 0.967 30 D CB 1.217 42.056 40.800 0.065 0.000 1.275 30 D HN 0.020 nan 8.370 nan 0.000 0.577 31 E N 2.013 122.212 120.200 -0.001 0.000 2.171 31 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 31 E C 1.256 177.852 176.600 -0.007 0.000 0.997 31 E CA 1.627 58.018 56.400 -0.014 0.000 0.810 31 E CB 0.008 29.698 29.700 -0.017 0.000 0.738 31 E HN 0.363 nan 8.360 nan 0.000 0.467 32 S N -0.850 114.850 115.700 0.001 0.000 2.374 32 S HA -0.210 4.260 4.470 -0.000 0.000 0.227 32 S C 1.939 176.540 174.600 0.002 0.000 1.037 32 S CA 1.627 59.828 58.200 0.003 0.000 1.024 32 S CB -0.437 62.767 63.200 0.007 0.000 0.861 32 S HN 0.450 nan 8.310 nan 0.000 0.456 33 V N -0.402 119.516 119.914 0.006 0.000 2.535 33 V HA 0.096 4.216 4.120 -0.000 0.000 0.246 33 V C 1.996 178.090 176.094 -0.000 0.000 1.045 33 V CA 1.000 63.304 62.300 0.006 0.000 1.058 33 V CB -0.974 30.858 31.823 0.014 0.000 0.689 33 V HN 0.415 nan 8.190 nan 0.000 0.461 34 L N 0.035 121.254 121.223 -0.006 0.000 1.976 34 L HA -0.253 4.086 4.340 -0.000 0.000 0.223 34 L C 2.900 179.763 176.870 -0.012 0.000 1.081 34 L CA 2.369 57.200 54.840 -0.015 0.000 0.784 34 L CB -0.458 41.585 42.059 -0.027 0.000 0.896 34 L HN 0.239 nan 8.230 nan 0.000 0.438 35 K N -0.194 120.200 120.400 -0.010 0.000 2.152 35 K HA -0.235 4.085 4.320 -0.000 0.000 0.206 35 K C 2.019 178.617 176.600 -0.003 0.000 1.048 35 K CA 1.482 57.765 56.287 -0.007 0.000 0.933 35 K CB -0.256 32.241 32.500 -0.006 0.000 0.721 35 K HN 0.241 nan 8.250 nan 0.000 0.447 36 K N 1.325 121.724 120.400 -0.002 0.000 2.057 36 K HA -0.010 4.310 4.320 -0.000 0.000 0.206 36 K C 2.067 178.667 176.600 0.000 0.000 1.050 36 K CA 0.886 57.173 56.287 -0.000 0.000 0.935 36 K CB -0.333 32.168 32.500 0.000 0.000 0.715 36 K HN 0.002 nan 8.250 nan 0.000 0.439 37 L N 0.482 121.704 121.223 -0.001 0.000 2.010 37 L HA -0.274 4.065 4.340 -0.000 0.000 0.219 37 L C 2.464 179.335 176.870 0.002 0.000 1.077 37 L CA 1.886 56.725 54.840 -0.000 0.000 0.773 37 L CB -0.630 41.427 42.059 -0.003 0.000 0.892 37 L HN 0.221 nan 8.230 nan 0.000 0.436 38 I N -0.388 120.182 120.570 -0.001 0.000 2.142 38 I HA -0.311 3.858 4.170 -0.000 0.000 0.240 38 I C 2.666 178.787 176.117 0.007 0.000 1.078 38 I CA 1.564 62.865 61.300 0.002 0.000 1.343 38 I CB -0.385 37.614 38.000 -0.003 0.000 1.046 38 I HN 0.355 nan 8.210 nan 0.000 0.405 39 E N 1.197 121.400 120.200 0.005 0.000 2.209 39 E HA -0.219 4.130 4.350 -0.000 0.000 0.196 39 E C 2.174 178.780 176.600 0.010 0.000 0.993 39 E CA 1.021 57.426 56.400 0.008 0.000 0.819 39 E CB 0.012 29.715 29.700 0.005 0.000 0.745 39 E HN 0.507 nan 8.360 nan 0.000 0.477 40 L N 0.289 121.517 121.223 0.009 0.000 2.509 40 L HA -0.053 4.287 4.340 -0.000 0.000 0.222 40 L C 1.695 178.575 176.870 0.016 0.000 1.123 40 L CA -0.212 54.633 54.840 0.009 0.000 0.856 40 L CB 0.047 42.108 42.059 0.004 0.000 0.985 40 L HN 0.193 nan 8.230 nan 0.000 0.456 41 L N -0.440 120.795 121.223 0.021 0.000 2.349 41 L HA -0.223 4.117 4.340 -0.000 0.000 0.220 41 L C 1.518 178.410 176.870 0.036 0.000 1.130 41 L CA 1.514 56.373 54.840 0.032 0.000 0.791 41 L CB -0.681 41.397 42.059 0.032 0.000 0.918 41 L HN 0.231 nan 8.230 nan 0.000 0.444 42 D N -0.968 119.449 120.400 0.028 0.000 2.325 42 D HA -0.028 4.612 4.640 -0.000 0.000 0.225 42 D C 0.457 176.773 176.300 0.028 0.000 1.096 42 D CA 0.058 54.075 54.000 0.029 0.000 0.844 42 D CB 0.048 40.863 40.800 0.024 0.000 0.925 42 D HN 0.380 nan 8.370 nan 0.000 0.513 43 D N 1.378 121.794 120.400 0.026 0.000 2.472 43 D HA -0.082 4.557 4.640 -0.000 0.000 0.237 43 D C 0.836 177.155 176.300 0.033 0.000 1.141 43 D CA 0.069 54.082 54.000 0.021 0.000 0.875 43 D CB 1.284 42.090 40.800 0.010 0.000 1.192 43 D HN -0.097 nan 8.370 nan 0.000 0.450 44 D N 1.635 122.050 120.400 0.026 0.000 2.218 44 D HA -0.089 4.550 4.640 -0.000 0.000 0.204 44 D C 0.284 176.620 176.300 0.060 0.000 0.976 44 D CA 0.709 54.732 54.000 0.039 0.000 0.853 44 D CB 0.176 40.993 40.800 0.029 0.000 0.939 44 D HN 0.205 nan 8.370 nan 0.000 0.481 45 L N 1.880 123.122 121.223 0.031 0.000 2.287 45 L HA 0.146 4.486 4.340 -0.000 0.000 0.287 45 L C 0.961 177.831 176.870 0.000 0.000 1.022 45 L CA -0.687 54.144 54.840 -0.014 0.000 0.814 45 L CB 1.027 43.026 42.059 -0.101 0.000 1.217 45 L HN 0.103 nan 8.230 nan 0.000 0.420 46 W N 2.287 123.595 121.300 0.014 0.000 2.392 46 W HA -0.104 4.556 4.660 -0.001 0.000 0.279 46 W C 0.573 177.103 176.519 0.017 0.000 1.225 46 W CA 1.136 58.490 57.345 0.015 0.000 1.233 46 W CB -1.067 28.403 29.460 0.017 0.000 1.122 46 W HN 0.530 nan 8.180 nan 0.000 0.561 47 T N 1.786 115.943 114.554 -0.660 0.000 2.985 47 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 47 T C 2.123 176.694 174.700 -0.215 0.000 1.076 47 T CA 1.360 63.066 62.100 -0.657 0.000 1.135 47 T CB -0.351 67.956 68.868 -0.936 0.000 0.890 47 T HN 0.012 nan 8.240 nan 0.000 0.480 48 V N 1.289 121.107 119.914 -0.160 0.000 2.270 48 V HA -0.141 3.979 4.120 -0.000 0.000 0.245 48 V C 2.664 178.755 176.094 -0.005 0.000 1.043 48 V CA 1.358 63.618 62.300 -0.067 0.000 1.014 48 V CB -0.694 31.095 31.823 -0.057 0.000 0.645 48 V HN 0.296 nan 8.190 nan 0.000 0.447 49 V N -0.047 119.887 119.914 0.033 0.000 2.295 49 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 49 V C 2.423 178.565 176.094 0.081 0.000 1.049 49 V CA 2.455 64.794 62.300 0.066 0.000 1.024 49 V CB -0.691 31.191 31.823 0.100 0.000 0.648 49 V HN 0.561 nan 8.190 nan 0.000 0.447 50 K N 0.200 120.678 120.400 0.129 0.000 2.009 50 K HA -0.227 4.092 4.320 -0.000 0.000 0.210 50 K C 2.042 178.695 176.600 0.089 0.000 1.049 50 K CA 2.059 58.434 56.287 0.146 0.000 0.929 50 K CB -0.191 32.465 32.500 0.260 0.000 0.714 50 K HN 0.475 nan 8.250 nan 0.000 0.440 51 N N 0.369 119.103 118.700 0.056 0.000 2.207 51 N HA -0.093 4.647 4.740 -0.000 0.000 0.182 51 N C 1.808 177.332 175.510 0.024 0.000 1.020 51 N CA 1.050 54.119 53.050 0.032 0.000 0.858 51 N CB -0.368 38.124 38.487 0.008 0.000 0.991 51 N HN 0.276 nan 8.380 nan 0.000 0.427 52 A N 2.255 125.086 122.820 0.019 0.000 1.906 52 A HA -0.234 4.085 4.320 -0.000 0.000 0.222 52 A C 2.304 179.899 177.584 0.018 0.000 1.282 52 A CA 1.650 53.697 52.037 0.016 0.000 0.675 52 A CB -1.107 17.902 19.000 0.016 0.000 0.838 52 A HN 0.254 nan 8.150 nan 0.000 0.469 53 I N 0.351 120.938 120.570 0.028 0.000 2.163 53 I HA -0.294 3.875 4.170 -0.000 0.000 0.243 53 I C 2.929 179.058 176.117 0.019 0.000 1.085 53 I CA 1.817 63.132 61.300 0.024 0.000 1.347 53 I CB -0.369 37.652 38.000 0.035 0.000 1.044 53 I HN 0.560 nan 8.210 nan 0.000 0.408 54 S N 0.972 116.688 115.700 0.027 0.000 2.382 54 S HA -0.131 4.339 4.470 -0.000 0.000 0.228 54 S C 1.992 176.600 174.600 0.014 0.000 1.027 54 S CA 0.960 59.174 58.200 0.023 0.000 0.991 54 S CB -0.843 62.375 63.200 0.030 0.000 0.823 54 S HN 0.380 nan 8.310 nan 0.000 0.469 55 I N 1.564 122.140 120.570 0.011 0.000 2.142 55 I HA -0.137 4.033 4.170 -0.000 0.000 0.240 55 I C 2.436 178.548 176.117 -0.008 0.000 1.078 55 I CA 1.364 62.666 61.300 0.004 0.000 1.343 55 I CB -0.430 37.574 38.000 0.007 0.000 1.046 55 I HN 0.240 nan 8.210 nan 0.000 0.405 56 I N 0.033 120.597 120.570 -0.010 0.000 2.248 56 I HA -0.341 3.828 4.170 -0.000 0.000 0.248 56 I C 2.410 178.506 176.117 -0.034 0.000 1.107 56 I CA 1.295 62.580 61.300 -0.025 0.000 1.373 56 I CB -0.231 37.756 38.000 -0.021 0.000 1.055 56 I HN 0.282 nan 8.210 nan 0.000 0.418 57 M N -0.481 119.111 119.600 -0.014 0.000 2.394 57 M HA -0.072 4.408 4.480 -0.000 0.000 0.264 57 M C 2.299 178.601 176.300 0.004 0.000 1.073 57 M CA 1.150 56.452 55.300 0.002 0.000 1.111 57 M CB -0.934 31.677 32.600 0.018 0.000 1.401 57 M HN 0.095 nan 8.290 nan 0.000 0.448 58 V N 0.158 120.069 119.914 -0.005 0.000 2.307 58 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 58 V C 2.392 178.466 176.094 -0.034 0.000 1.045 58 V CA 1.159 63.455 62.300 -0.008 0.000 1.024 58 V CB -0.519 31.301 31.823 -0.004 0.000 0.651 58 V HN 0.227 nan 8.190 nan 0.000 0.449 59 I N 1.003 121.540 120.570 -0.055 0.000 2.226 59 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 59 I C 2.648 178.687 176.117 -0.130 0.000 1.100 59 I CA 1.732 62.979 61.300 -0.087 0.000 1.374 59 I CB -1.712 36.237 38.000 -0.085 0.000 1.057 59 I HN 0.294 nan 8.210 nan 0.000 0.413 60 A N -0.121 122.601 122.820 -0.163 0.000 2.139 60 A HA -0.221 4.098 4.320 -0.000 0.000 0.221 60 A C 2.255 179.646 177.584 -0.322 0.000 1.159 60 A CA 1.367 53.202 52.037 -0.336 0.000 0.662 60 A CB -0.517 18.267 19.000 -0.360 0.000 0.796 60 A HN 0.228 nan 8.150 nan 0.000 0.463 61 K N -0.151 120.184 120.400 -0.108 0.000 2.366 61 K HA -0.043 4.276 4.320 -0.000 0.000 0.198 61 K C 0.812 177.395 176.600 -0.029 0.000 1.044 61 K CA 1.561 57.847 56.287 -0.001 0.000 0.973 61 K CB -0.088 32.428 32.500 0.027 0.000 0.767 61 K HN 0.616 nan 8.250 nan 0.000 0.475 62 T N -1.891 112.614 114.554 -0.082 0.000 3.339 62 T HA 0.354 4.704 4.350 -0.000 0.000 0.292 62 T C 0.295 174.924 174.700 -0.118 0.000 1.012 62 T CA -0.619 61.433 62.100 -0.080 0.000 0.937 62 T CB 0.312 69.139 68.868 -0.068 0.000 1.164 62 T HN -0.163 nan 8.240 nan 0.000 0.509 63 R N 1.093 121.485 120.500 -0.180 0.000 2.734 63 R HA 0.258 4.598 4.340 -0.000 0.000 0.242 63 R C 0.469 176.604 176.300 -0.275 0.000 1.617 63 R CA -0.194 55.796 56.100 -0.183 0.000 1.572 63 R CB 0.359 30.559 30.300 -0.167 0.000 1.477 63 R HN 0.394 nan 8.270 nan 0.000 0.707 64 E N 0.812 120.872 120.200 -0.232 0.000 2.114 64 E HA -0.269 4.081 4.350 -0.000 0.000 0.199 64 E C 1.081 177.576 176.600 -0.176 0.000 1.008 64 E CA 2.100 58.352 56.400 -0.246 0.000 0.810 64 E CB 0.279 29.969 29.700 -0.017 0.000 0.739 64 E HN 0.510 nan 8.360 nan 0.000 0.456 65 D N 1.106 121.444 120.400 -0.104 0.000 2.612 65 D HA -0.268 4.372 4.640 -0.000 0.000 0.191 65 D C 1.841 178.088 176.300 -0.087 0.000 1.061 65 D CA 1.547 55.503 54.000 -0.073 0.000 0.912 65 D CB -0.883 39.880 40.800 -0.061 0.000 0.891 65 D HN 0.295 nan 8.370 nan 0.000 0.463 66 L N -1.178 119.940 121.223 -0.174 0.000 2.131 66 L HA -0.159 4.180 4.340 -0.000 0.000 0.210 66 L C 2.727 179.551 176.870 -0.077 0.000 1.092 66 L CA 1.253 55.998 54.840 -0.160 0.000 0.759 66 L CB -0.586 41.334 42.059 -0.233 0.000 0.903 66 L HN 0.090 nan 8.230 nan 0.000 0.435 67 Y N -0.024 120.250 120.300 -0.044 0.000 2.089 67 Y HA -0.309 4.240 4.550 -0.001 0.000 0.282 67 Y C 2.769 178.637 175.900 -0.054 0.000 1.139 67 Y CA 1.219 59.285 58.100 -0.057 0.000 1.123 67 Y CB -0.158 38.272 38.460 -0.051 0.000 0.980 67 Y HN 0.152 nan 8.280 nan 0.000 0.493 68 E N 0.145 120.429 120.200 0.140 0.000 2.048 68 E HA -0.236 4.114 4.350 -0.000 0.000 0.202 68 E C -0.786 175.842 176.600 0.046 0.000 1.021 68 E CA 2.042 58.484 56.400 0.070 0.000 0.825 68 E CB -0.890 28.840 29.700 0.050 0.000 0.756 68 E HN 0.249 nan 8.360 nan 0.000 0.454 69 P HA -0.168 nan 4.420 nan 0.000 0.218 69 P C 1.280 178.598 177.300 0.029 0.000 1.149 69 P CA 1.235 64.352 63.100 0.028 0.000 0.817 69 P CB -0.031 31.677 31.700 0.014 0.000 0.785 70 M N -1.334 118.276 119.600 0.017 0.000 2.156 70 M HA -0.049 4.431 4.480 -0.000 0.000 0.264 70 M C 2.112 178.388 176.300 -0.040 0.000 1.067 70 M CA 0.883 56.178 55.300 -0.008 0.000 1.131 70 M CB -1.881 30.707 32.600 -0.020 0.000 1.368 70 M HN -0.089 nan 8.290 nan 0.000 0.416 71 L N 0.865 122.055 121.223 -0.055 0.000 2.030 71 L HA -0.293 4.047 4.340 -0.000 0.000 0.222 71 L C 2.551 179.496 176.870 0.126 0.000 1.082 71 L CA 2.025 56.830 54.840 -0.058 0.000 0.785 71 L CB -0.921 41.138 42.059 -0.001 0.000 0.895 71 L HN 0.263 nan 8.230 nan 0.000 0.439 72 K N -0.618 119.848 120.400 0.109 0.000 2.021 72 K HA -0.186 4.134 4.320 -0.000 0.000 0.205 72 K C 2.261 178.971 176.600 0.184 0.000 1.047 72 K CA 1.328 57.705 56.287 0.149 0.000 0.943 72 K CB -0.149 32.406 32.500 0.091 0.000 0.725 72 K HN 0.061 nan 8.250 nan 0.000 0.439 73 K N 1.544 122.016 120.400 0.120 0.000 2.032 73 K HA -0.056 4.263 4.320 -0.000 0.000 0.209 73 K C 2.228 178.915 176.600 0.145 0.000 1.048 73 K CA 1.386 57.739 56.287 0.109 0.000 0.927 73 K CB -0.617 31.923 32.500 0.066 0.000 0.712 73 K HN 0.212 nan 8.250 nan 0.000 0.441 74 L N -0.535 120.781 121.223 0.155 0.000 2.131 74 L HA -0.146 4.193 4.340 -0.000 0.000 0.210 74 L C 2.260 179.361 176.870 0.384 0.000 1.092 74 L CA 1.080 56.047 54.840 0.212 0.000 0.759 74 L CB -0.424 41.692 42.059 0.095 0.000 0.903 74 L HN 0.141 nan 8.230 nan 0.000 0.435 75 F N 1.005 121.142 119.950 0.312 0.000 2.146 75 F HA -0.243 4.283 4.527 -0.000 0.000 0.298 75 F C 2.902 178.761 175.800 0.097 0.000 1.096 75 F CA 1.524 59.665 58.000 0.235 0.000 1.275 75 F CB -0.252 38.872 39.000 0.208 0.000 1.008 75 F HN 0.128 nan 8.300 nan 0.000 0.480 76 S N 0.462 116.274 115.700 0.186 0.000 2.368 76 S HA -0.224 4.245 4.470 -0.000 0.000 0.225 76 S C 2.177 176.772 174.600 -0.008 0.000 1.030 76 S CA 1.522 59.754 58.200 0.053 0.000 0.999 76 S CB -1.212 62.044 63.200 0.093 0.000 0.844 76 S HN 0.472 nan 8.310 nan 0.000 0.459 77 L N 0.283 121.529 121.223 0.039 0.000 2.127 77 L HA -0.053 4.287 4.340 -0.000 0.000 0.211 77 L C 2.660 179.525 176.870 -0.009 0.000 1.089 77 L CA 1.298 56.157 54.840 0.031 0.000 0.757 77 L CB -0.548 41.551 42.059 0.067 0.000 0.899 77 L HN 0.386 nan 8.230 nan 0.000 0.434 78 L N -0.426 120.768 121.223 -0.048 0.000 2.095 78 L HA -0.128 4.212 4.340 -0.000 0.000 0.204 78 L C 2.409 179.179 176.870 -0.166 0.000 1.080 78 L CA 1.670 56.455 54.840 -0.093 0.000 0.759 78 L CB -0.475 41.523 42.059 -0.101 0.000 0.914 78 L HN 0.009 nan 8.230 nan 0.000 0.439 79 K N -0.184 120.055 120.400 -0.269 0.000 2.057 79 K HA -0.162 4.157 4.320 -0.000 0.000 0.207 79 K C 2.034 178.560 176.600 -0.122 0.000 1.049 79 K CA 1.773 57.913 56.287 -0.244 0.000 0.931 79 K CB -0.098 32.228 32.500 -0.289 0.000 0.714 79 K HN 0.362 nan 8.250 nan 0.000 0.440 80 K N 0.573 120.921 120.400 -0.086 0.000 2.305 80 K HA 0.027 4.347 4.320 -0.000 0.000 0.199 80 K C 0.914 177.501 176.600 -0.023 0.000 1.047 80 K CA -0.013 56.249 56.287 -0.042 0.000 0.976 80 K CB 0.194 32.681 32.500 -0.022 0.000 0.765 80 K HN -0.062 nan 8.250 nan 0.000 0.474 81 S N 1.442 117.128 115.700 -0.023 0.000 2.563 81 S HA -0.060 4.410 4.470 -0.000 0.000 0.294 81 S C 0.849 175.431 174.600 -0.030 0.000 1.279 81 S CA 0.024 58.216 58.200 -0.013 0.000 1.069 81 S CB 0.451 63.644 63.200 -0.011 0.000 0.828 81 S HN 0.158 nan 8.310 nan 0.000 0.497 82 E N 2.611 122.788 120.200 -0.038 0.000 2.372 82 E HA 0.151 4.500 4.350 -0.000 0.000 0.201 82 E C 0.516 177.040 176.600 -0.126 0.000 0.938 82 E CA 0.140 56.504 56.400 -0.059 0.000 0.944 82 E CB 0.105 29.784 29.700 -0.036 0.000 0.937 82 E HN 0.659 nan 8.360 nan 0.000 0.495 83 A N 2.878 125.578 122.820 -0.200 0.000 2.410 83 A HA 0.148 4.468 4.320 -0.000 0.000 0.292 83 A C 1.235 178.593 177.584 -0.377 0.000 1.232 83 A CA -0.245 51.517 52.037 -0.459 0.000 0.893 83 A CB -0.255 18.201 19.000 -0.908 0.000 1.131 83 A HN -0.013 nan 8.150 nan 0.000 0.530 84 I N 3.980 124.365 120.570 -0.308 0.000 2.194 84 I HA -0.161 4.009 4.170 -0.000 0.000 0.246 84 I C -0.427 175.612 176.117 -0.129 0.000 1.093 84 I CA 1.300 62.512 61.300 -0.146 0.000 1.355 84 I CB -2.300 35.634 38.000 -0.110 0.000 1.046 84 I HN 0.383 nan 8.210 nan 0.000 0.413 85 P HA -0.174 nan 4.420 nan 0.000 0.216 85 P C 2.139 179.408 177.300 -0.051 0.000 1.153 85 P CA 1.120 64.127 63.100 -0.155 0.000 0.858 85 P CB -0.010 31.509 31.700 -0.301 0.000 0.789 86 L N -0.607 120.558 121.223 -0.097 0.000 2.027 86 L HA -0.113 4.227 4.340 -0.000 0.000 0.206 86 L C 2.385 179.259 176.870 0.007 0.000 1.074 86 L CA 2.570 57.443 54.840 0.055 0.000 0.745 86 L CB -1.921 40.200 42.059 0.104 0.000 0.898 86 L HN 0.012 nan 8.230 nan 0.000 0.433 87 T N -1.561 112.978 114.554 -0.024 0.000 2.803 87 T HA -0.315 4.035 4.350 -0.000 0.000 0.269 87 T C 1.860 176.470 174.700 -0.149 0.000 1.052 87 T CA 1.971 64.055 62.100 -0.026 0.000 1.136 87 T CB -0.395 68.492 68.868 0.033 0.000 0.864 87 T HN 0.693 nan 8.240 nan 0.000 0.467 88 Q N -0.336 119.396 119.800 -0.114 0.000 2.123 88 Q HA -0.095 4.245 4.340 -0.000 0.000 0.199 88 Q C 2.277 178.153 176.000 -0.208 0.000 0.966 88 Q CA 1.664 57.297 55.803 -0.284 0.000 0.845 88 Q CB -0.234 28.526 28.738 0.037 0.000 0.907 88 Q HN 0.622 nan 8.270 nan 0.000 0.439 89 E N 0.919 121.079 120.200 -0.067 0.000 2.072 89 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 89 E C 1.819 178.414 176.600 -0.009 0.000 0.982 89 E CA 1.399 57.790 56.400 -0.016 0.000 0.803 89 E CB -0.289 29.436 29.700 0.042 0.000 0.755 89 E HN 0.537 nan 8.360 nan 0.000 0.453 90 I N 0.627 121.200 120.570 0.006 0.000 2.264 90 I HA -0.290 3.879 4.170 -0.000 0.000 0.248 90 I C 2.359 178.554 176.117 0.131 0.000 1.111 90 I CA 1.158 62.508 61.300 0.083 0.000 1.382 90 I CB -0.413 37.656 38.000 0.115 0.000 1.060 90 I HN 0.209 nan 8.210 nan 0.000 0.418 91 A N 0.488 123.259 122.820 -0.081 0.000 1.969 91 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 91 A C 2.228 179.801 177.584 -0.019 0.000 1.169 91 A CA 1.598 53.564 52.037 -0.117 0.000 0.635 91 A CB -0.335 18.324 19.000 -0.569 0.000 0.810 91 A HN 0.224 nan 8.150 nan 0.000 0.445 92 K N 0.040 120.407 120.400 -0.054 0.000 2.097 92 K HA 0.106 4.426 4.320 -0.000 0.000 0.205 92 K C 2.158 178.778 176.600 0.034 0.000 1.050 92 K CA 1.150 57.437 56.287 0.000 0.000 0.938 92 K CB -0.451 32.044 32.500 -0.009 0.000 0.718 92 K HN 0.411 nan 8.250 nan 0.000 0.442 93 A N 0.102 122.941 122.820 0.031 0.000 1.908 93 A HA -0.177 4.142 4.320 -0.000 0.000 0.218 93 A C 1.997 179.554 177.584 -0.046 0.000 1.181 93 A CA 1.462 53.493 52.037 -0.011 0.000 0.627 93 A CB -0.865 18.105 19.000 -0.050 0.000 0.818 93 A HN 0.270 nan 8.150 nan 0.000 0.445 94 F N 0.225 120.182 119.950 0.012 0.000 2.171 94 F HA -0.059 4.468 4.527 -0.001 0.000 0.300 94 F C 2.599 178.399 175.800 -0.000 0.000 1.090 94 F CA 1.293 59.305 58.000 0.020 0.000 1.293 94 F CB -0.565 38.464 39.000 0.049 0.000 1.013 94 F HN 0.303 nan 8.300 nan 0.000 0.486 95 G N -1.272 107.620 108.800 0.153 0.000 2.403 95 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 95 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 95 G C 1.483 176.407 174.900 0.040 0.000 1.154 95 G CA 0.577 45.729 45.100 0.087 0.000 0.784 95 G HN 0.375 nan 8.290 nan 0.000 0.538 96 Q N -0.239 119.575 119.800 0.025 0.000 2.020 96 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 96 Q C 2.538 178.508 176.000 -0.049 0.000 0.982 96 Q CA 1.222 57.026 55.803 0.002 0.000 0.838 96 Q CB -0.250 28.497 28.738 0.014 0.000 0.899 96 Q HN 0.448 nan 8.270 nan 0.000 0.423 97 M N 0.018 119.563 119.600 -0.091 0.000 2.260 97 M HA -0.204 4.276 4.480 -0.000 0.000 0.261 97 M C 2.210 178.414 176.300 -0.161 0.000 1.066 97 M CA 1.446 56.616 55.300 -0.217 0.000 1.082 97 M CB -0.307 32.145 32.600 -0.247 0.000 1.388 97 M HN 0.380 nan 8.290 nan 0.000 0.419 98 A N -0.003 122.782 122.820 -0.057 0.000 1.872 98 A HA -0.107 4.213 4.320 -0.000 0.000 0.214 98 A C 2.248 179.804 177.584 -0.048 0.000 1.187 98 A CA 1.180 53.197 52.037 -0.034 0.000 0.614 98 A CB -0.396 18.612 19.000 0.014 0.000 0.826 98 A HN 0.244 nan 8.150 nan 0.000 0.442 99 K N -0.468 119.910 120.400 -0.036 0.000 2.009 99 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 99 K C 2.015 178.585 176.600 -0.051 0.000 1.049 99 K CA 1.885 58.156 56.287 -0.027 0.000 0.929 99 K CB -0.166 32.327 32.500 -0.011 0.000 0.714 99 K HN 0.373 nan 8.250 nan 0.000 0.440 100 E N 0.552 120.698 120.200 -0.090 0.000 2.033 100 E HA -0.044 4.305 4.350 -0.000 0.000 0.189 100 E C 0.273 176.783 176.600 -0.150 0.000 0.979 100 E CA 1.300 57.635 56.400 -0.107 0.000 0.802 100 E CB 0.130 29.752 29.700 -0.130 0.000 0.763 100 E HN -0.101 nan 8.360 nan 0.000 0.449 101 K N 0.516 120.766 120.400 -0.249 0.000 2.901 101 K HA 0.203 4.522 4.320 -0.000 0.000 0.199 101 K C -2.133 174.381 176.600 -0.143 0.000 1.140 101 K CA -2.021 54.132 56.287 -0.224 0.000 1.030 101 K CB 0.897 33.157 32.500 -0.401 0.000 1.437 101 K HN 0.013 nan 8.250 nan 0.000 0.552 102 P HA -0.177 nan 4.420 nan 0.000 0.218 102 P C 0.929 178.192 177.300 -0.061 0.000 1.149 102 P CA 1.070 64.130 63.100 -0.067 0.000 0.817 102 P CB 0.694 32.365 31.700 -0.049 0.000 0.785 103 E N 0.293 120.458 120.200 -0.059 0.000 2.076 103 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 103 E C 1.962 178.531 176.600 -0.052 0.000 0.979 103 E CA 0.511 56.881 56.400 -0.050 0.000 0.807 103 E CB -1.269 28.407 29.700 -0.039 0.000 0.761 103 E HN 0.057 nan 8.360 nan 0.000 0.454 104 L N -0.110 121.078 121.223 -0.060 0.000 2.083 104 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 104 L C 2.091 178.932 176.870 -0.048 0.000 1.083 104 L CA 1.400 56.209 54.840 -0.051 0.000 0.752 104 L CB -0.490 41.534 42.059 -0.058 0.000 0.899 104 L HN 0.096 nan 8.230 nan 0.000 0.433 105 V N 0.299 120.178 119.914 -0.057 0.000 2.233 105 V HA -0.366 3.754 4.120 -0.000 0.000 0.247 105 V C 2.651 178.734 176.094 -0.020 0.000 1.050 105 V CA 2.350 64.641 62.300 -0.016 0.000 1.010 105 V CB -0.867 30.953 31.823 -0.004 0.000 0.637 105 V HN 0.589 nan 8.190 nan 0.000 0.444 106 K N 0.294 120.667 120.400 -0.046 0.000 2.218 106 K HA -0.242 4.078 4.320 -0.000 0.000 0.205 106 K C 2.346 178.897 176.600 -0.082 0.000 1.046 106 K CA 1.796 58.039 56.287 -0.074 0.000 0.933 106 K CB -0.292 32.159 32.500 -0.082 0.000 0.728 106 K HN 0.527 nan 8.250 nan 0.000 0.454 107 S N -0.422 115.241 115.700 -0.061 0.000 2.387 107 S HA -0.064 4.406 4.470 -0.000 0.000 0.226 107 S C 1.768 176.338 174.600 -0.050 0.000 1.026 107 S CA 0.758 58.923 58.200 -0.058 0.000 0.972 107 S CB -0.019 63.156 63.200 -0.041 0.000 0.814 107 S HN 0.282 nan 8.310 nan 0.000 0.477 108 M N 0.911 120.492 119.600 -0.032 0.000 2.502 108 M HA 0.292 4.772 4.480 -0.000 0.000 0.243 108 M C 1.513 177.799 176.300 -0.023 0.000 1.130 108 M CA 0.072 55.362 55.300 -0.017 0.000 1.055 108 M CB -0.662 31.943 32.600 0.008 0.000 1.457 108 M HN 0.330 nan 8.290 nan 0.000 0.488 109 I N 1.232 121.782 120.570 -0.034 0.000 2.127 109 I HA -0.202 3.968 4.170 -0.000 0.000 0.241 109 I C -0.431 175.704 176.117 0.029 0.000 1.075 109 I CA 1.846 63.136 61.300 -0.017 0.000 1.334 109 I CB -2.347 35.591 38.000 -0.103 0.000 1.040 109 I HN 0.110 nan 8.210 nan 0.000 0.405 110 P HA -0.098 nan 4.420 nan 0.000 0.214 110 P C 2.158 179.471 177.300 0.022 0.000 1.163 110 P CA 1.170 64.237 63.100 -0.057 0.000 0.883 110 P CB 0.018 31.638 31.700 -0.134 0.000 0.788 111 V N -0.461 119.453 119.914 -0.001 0.000 2.232 111 V HA -0.313 3.807 4.120 -0.000 0.000 0.254 111 V C 2.410 178.509 176.094 0.008 0.000 1.058 111 V CA 2.182 64.487 62.300 0.009 0.000 1.048 111 V CB -1.596 30.224 31.823 -0.005 0.000 0.668 111 V HN 0.027 nan 8.190 nan 0.000 0.462 112 L N -1.370 119.808 121.223 -0.074 0.000 1.990 112 L HA -0.138 4.202 4.340 -0.000 0.000 0.213 112 L C 1.945 178.661 176.870 -0.258 0.000 1.072 112 L CA 1.971 56.596 54.840 -0.359 0.000 0.755 112 L CB -0.958 40.663 42.059 -0.730 0.000 0.889 112 L HN 0.338 nan 8.230 nan 0.000 0.432 113 F N -0.317 119.557 119.950 -0.127 0.000 2.692 113 F HA 0.329 4.856 4.527 -0.001 0.000 0.303 113 F C 1.298 177.232 175.800 0.225 0.000 1.114 113 F CA -0.397 57.689 58.000 0.143 0.000 1.361 113 F CB -0.799 38.341 39.000 0.234 0.000 1.063 113 F HN -0.071 nan 8.300 nan 0.000 0.550 114 A N 1.264 124.227 122.820 0.238 0.000 2.524 114 A HA -0.029 4.290 4.320 -0.000 0.000 0.271 114 A C 0.861 178.558 177.584 0.188 0.000 1.097 114 A CA 0.203 52.338 52.037 0.164 0.000 0.791 114 A CB -0.844 18.212 19.000 0.094 0.000 1.028 114 A HN 0.567 nan 8.150 nan 0.000 0.518 115 N N 0.414 119.234 118.700 0.200 0.000 2.696 115 N HA -0.212 4.528 4.740 -0.000 0.000 0.256 115 N C -0.475 175.158 175.510 0.204 0.000 1.031 115 N CA 0.970 54.123 53.050 0.171 0.000 0.730 115 N CB -1.095 37.449 38.487 0.094 0.000 0.894 115 N HN 0.830 nan 8.380 nan 0.000 0.544 116 Y N 1.421 121.840 120.300 0.199 0.000 2.620 116 Y HA 0.095 4.644 4.550 -0.001 0.000 0.330 116 Y C 0.562 176.529 175.900 0.112 0.000 1.186 116 Y CA 0.384 58.583 58.100 0.166 0.000 1.467 116 Y CB 0.460 39.134 38.460 0.356 0.000 1.262 116 Y HN 0.082 nan 8.280 nan 0.000 0.550 117 R N 5.964 126.078 120.500 -0.642 0.000 2.803 117 R HA 0.258 4.597 4.340 -0.000 0.000 0.276 117 R C 0.413 176.053 176.300 -1.100 0.000 0.978 117 R CA -0.938 54.734 56.100 -0.713 0.000 0.939 117 R CB 1.511 31.634 30.300 -0.294 0.000 1.179 117 R HN 0.822 nan 8.270 nan 0.000 0.472 118 I N 1.004 121.152 120.570 -0.704 0.000 2.617 118 I HA 0.017 4.187 4.170 -0.000 0.000 0.256 118 I C 1.097 177.070 176.117 -0.240 0.000 1.167 118 I CA 1.551 62.573 61.300 -0.464 0.000 1.469 118 I CB -0.486 37.380 38.000 -0.223 0.000 1.098 118 I HN 0.973 nan 8.210 nan 0.000 0.436 119 G N 0.885 109.554 108.800 -0.218 0.000 2.645 119 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.246 119 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.246 119 G C -0.266 174.578 174.900 -0.093 0.000 1.322 119 G CA 0.046 45.068 45.100 -0.130 0.000 0.898 119 G HN 0.568 nan 8.290 nan 0.000 0.573 120 D N -0.085 120.274 120.400 -0.069 0.000 2.414 120 D HA 0.199 4.839 4.640 -0.000 0.000 0.251 120 D C 1.194 177.465 176.300 -0.048 0.000 1.252 120 D CA 0.205 54.173 54.000 -0.053 0.000 0.999 120 D CB 0.910 41.684 40.800 -0.043 0.000 1.093 120 D HN 0.704 nan 8.370 nan 0.000 0.515 121 E N -0.136 120.040 120.200 -0.040 0.000 2.072 121 E HA -0.200 4.150 4.350 -0.000 0.000 0.190 121 E C 1.933 178.514 176.600 -0.032 0.000 0.982 121 E CA 0.721 57.100 56.400 -0.035 0.000 0.803 121 E CB 0.073 29.756 29.700 -0.028 0.000 0.755 121 E HN 0.478 nan 8.360 nan 0.000 0.453 122 K N -0.057 120.323 120.400 -0.033 0.000 2.057 122 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 122 K C 2.007 178.587 176.600 -0.033 0.000 1.049 122 K CA 1.798 58.066 56.287 -0.032 0.000 0.931 122 K CB -0.101 32.380 32.500 -0.033 0.000 0.714 122 K HN 0.064 nan 8.250 nan 0.000 0.440 123 T N 1.363 115.893 114.554 -0.040 0.000 2.708 123 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 123 T C 1.754 176.435 174.700 -0.031 0.000 1.037 123 T CA 1.721 63.791 62.100 -0.050 0.000 1.146 123 T CB -0.160 68.672 68.868 -0.060 0.000 0.865 123 T HN 0.357 nan 8.240 nan 0.000 0.435 124 K N 0.460 120.850 120.400 -0.016 0.000 2.063 124 K HA -0.109 4.210 4.320 -0.000 0.000 0.208 124 K C 2.064 178.667 176.600 0.004 0.000 1.048 124 K CA 1.209 57.504 56.287 0.013 0.000 0.928 124 K CB -0.150 32.335 32.500 -0.026 0.000 0.713 124 K HN 0.174 nan 8.250 nan 0.000 0.442 125 I N 1.996 122.561 120.570 -0.007 0.000 2.353 125 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 125 I C 1.753 177.893 176.117 0.039 0.000 1.119 125 I CA 1.250 62.550 61.300 -0.000 0.000 1.417 125 I CB -1.605 36.379 38.000 -0.026 0.000 1.078 125 I HN 0.295 nan 8.210 nan 0.000 0.421 126 N N 0.592 119.309 118.700 0.029 0.000 2.025 126 N HA -0.151 4.588 4.740 -0.000 0.000 0.194 126 N C 1.991 177.508 175.510 0.012 0.000 1.044 126 N CA 1.379 54.460 53.050 0.052 0.000 0.851 126 N CB -0.090 38.384 38.487 -0.021 0.000 1.036 126 N HN 0.075 nan 8.380 nan 0.000 0.422 127 V N 0.820 120.692 119.914 -0.070 0.000 2.324 127 V HA -0.261 3.858 4.120 -0.000 0.000 0.250 127 V C 2.485 178.578 176.094 -0.002 0.000 1.060 127 V CA 1.900 64.138 62.300 -0.104 0.000 1.042 127 V CB -0.709 31.023 31.823 -0.151 0.000 0.650 127 V HN 0.383 nan 8.190 nan 0.000 0.450 128 S N -1.660 114.057 115.700 0.029 0.000 2.419 128 S HA -0.235 4.235 4.470 -0.000 0.000 0.233 128 S C 1.955 176.633 174.600 0.130 0.000 1.016 128 S CA 1.462 59.689 58.200 0.046 0.000 0.974 128 S CB -0.443 62.775 63.200 0.030 0.000 0.786 128 S HN 0.722 nan 8.310 nan 0.000 0.492 129 Y N 1.061 121.341 120.300 -0.033 0.000 2.263 129 Y HA -0.044 4.506 4.550 -0.000 0.000 0.292 129 Y C 2.550 178.445 175.900 -0.008 0.000 1.130 129 Y CA 0.625 58.716 58.100 -0.014 0.000 1.179 129 Y CB -0.377 38.072 38.460 -0.017 0.000 0.998 129 Y HN 0.466 nan 8.280 nan 0.000 0.532 130 A N 0.607 123.459 122.820 0.053 0.000 1.902 130 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 130 A C 2.099 179.685 177.584 0.002 0.000 1.181 130 A CA 1.520 53.520 52.037 -0.063 0.000 0.623 130 A CB -1.094 17.729 19.000 -0.295 0.000 0.818 130 A HN 0.541 nan 8.150 nan 0.000 0.443 131 L N -0.415 120.823 121.223 0.024 0.000 2.127 131 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 131 L C 2.572 179.477 176.870 0.060 0.000 1.089 131 L CA 1.317 56.172 54.840 0.025 0.000 0.757 131 L CB -0.535 41.504 42.059 -0.035 0.000 0.899 131 L HN 0.385 nan 8.230 nan 0.000 0.434 132 E N -0.146 120.120 120.200 0.110 0.000 2.107 132 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 132 E C 2.112 178.798 176.600 0.143 0.000 0.982 132 E CA 0.779 57.266 56.400 0.144 0.000 0.809 132 E CB -0.053 29.761 29.700 0.190 0.000 0.756 132 E HN 0.486 nan 8.360 nan 0.000 0.459 133 E N 0.728 121.012 120.200 0.139 0.000 2.106 133 E HA -0.085 4.264 4.350 -0.000 0.000 0.192 133 E C 2.330 178.984 176.600 0.090 0.000 0.984 133 E CA 0.347 56.811 56.400 0.106 0.000 0.806 133 E CB -0.202 29.538 29.700 0.067 0.000 0.750 133 E HN 0.317 nan 8.360 nan 0.000 0.458 134 I N 1.315 121.935 120.570 0.084 0.000 2.163 134 I HA -0.282 3.887 4.170 -0.000 0.000 0.243 134 I C 2.504 178.643 176.117 0.037 0.000 1.085 134 I CA 1.291 62.629 61.300 0.063 0.000 1.347 134 I CB -0.312 37.721 38.000 0.054 0.000 1.044 134 I HN 0.008 nan 8.210 nan 0.000 0.408 135 A N 0.456 123.301 122.820 0.042 0.000 1.930 135 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 135 A C 2.394 180.042 177.584 0.106 0.000 1.175 135 A CA 1.876 53.939 52.037 0.043 0.000 0.627 135 A CB -0.490 18.593 19.000 0.138 0.000 0.815 135 A HN 0.402 nan 8.150 nan 0.000 0.443 136 K N -0.380 120.085 120.400 0.108 0.000 2.103 136 K HA 0.041 4.360 4.320 -0.000 0.000 0.204 136 K C 2.004 178.652 176.600 0.079 0.000 1.052 136 K CA 1.098 57.447 56.287 0.103 0.000 0.945 136 K CB -0.268 32.294 32.500 0.102 0.000 0.722 136 K HN 0.324 nan 8.250 nan 0.000 0.443 137 A N 0.759 123.617 122.820 0.064 0.000 1.970 137 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 137 A C 0.731 178.338 177.584 0.038 0.000 1.170 137 A CA 1.076 53.142 52.037 0.049 0.000 0.645 137 A CB -0.186 18.841 19.000 0.044 0.000 0.816 137 A HN 0.528 nan 8.150 nan 0.000 0.447 138 N N -1.357 117.362 118.700 0.033 0.000 2.751 138 N HA 0.253 4.993 4.740 -0.000 0.000 0.234 138 N C -2.639 172.874 175.510 0.006 0.000 1.403 138 N CA -1.123 51.938 53.050 0.017 0.000 0.747 138 N CB 1.113 39.599 38.487 -0.001 0.000 1.326 138 N HN -0.162 nan 8.380 nan 0.000 0.532 139 P HA -0.221 nan 4.420 nan 0.000 0.216 139 P C 1.448 178.761 177.300 0.023 0.000 1.157 139 P CA 1.205 64.361 63.100 0.093 0.000 0.880 139 P CB 0.252 32.068 31.700 0.192 0.000 0.791 140 M N -1.263 118.359 119.600 0.037 0.000 2.080 140 M HA -0.173 4.306 4.480 -0.000 0.000 0.260 140 M C 1.877 178.159 176.300 -0.031 0.000 1.068 140 M CA 1.748 57.062 55.300 0.023 0.000 1.109 140 M CB -0.766 31.847 32.600 0.022 0.000 1.342 140 M HN -0.123 nan 8.290 nan 0.000 0.405 141 L N 0.259 121.454 121.223 -0.046 0.000 2.083 141 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 141 L C 2.240 179.043 176.870 -0.111 0.000 1.083 141 L CA 1.885 56.688 54.840 -0.062 0.000 0.752 141 L CB -0.761 41.269 42.059 -0.048 0.000 0.899 141 L HN 0.439 nan 8.230 nan 0.000 0.433 142 M N -0.239 119.246 119.600 -0.191 0.000 2.159 142 M HA -0.067 4.413 4.480 -0.000 0.000 0.263 142 M C 2.109 178.202 176.300 -0.345 0.000 1.063 142 M CA 1.980 57.089 55.300 -0.318 0.000 1.110 142 M CB -0.584 31.682 32.600 -0.557 0.000 1.374 142 M HN 0.328 nan 8.290 nan 0.000 0.411 143 A N -1.615 121.028 122.820 -0.295 0.000 1.970 143 A HA -0.065 4.254 4.320 -0.000 0.000 0.216 143 A C 2.258 179.837 177.584 -0.008 0.000 1.170 143 A CA 1.687 53.673 52.037 -0.085 0.000 0.645 143 A CB -1.101 17.967 19.000 0.112 0.000 0.816 143 A HN 0.592 nan 8.150 nan 0.000 0.447 144 S N -0.117 115.556 115.700 -0.045 0.000 2.383 144 S HA -0.095 4.375 4.470 -0.000 0.000 0.227 144 S C 1.943 176.497 174.600 -0.077 0.000 1.026 144 S CA 1.216 59.392 58.200 -0.040 0.000 0.981 144 S CB -0.533 62.639 63.200 -0.047 0.000 0.818 144 S HN 0.475 nan 8.310 nan 0.000 0.472 145 I N 1.214 121.730 120.570 -0.091 0.000 2.163 145 I HA -0.142 4.027 4.170 -0.000 0.000 0.243 145 I C 2.393 178.466 176.117 -0.075 0.000 1.085 145 I CA 1.270 62.505 61.300 -0.108 0.000 1.347 145 I CB -0.495 37.463 38.000 -0.070 0.000 1.044 145 I HN 0.239 nan 8.210 nan 0.000 0.408 146 V N 1.292 121.209 119.914 0.005 0.000 2.343 146 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 146 V C 2.668 178.736 176.094 -0.042 0.000 1.051 146 V CA 2.046 64.406 62.300 0.098 0.000 1.036 146 V CB -0.849 31.117 31.823 0.239 0.000 0.654 146 V HN 0.491 nan 8.190 nan 0.000 0.451 147 R N 0.288 120.762 120.500 -0.045 0.000 2.092 147 R HA -0.167 4.173 4.340 -0.000 0.000 0.231 147 R C 1.796 177.950 176.300 -0.243 0.000 1.119 147 R CA 2.008 58.011 56.100 -0.163 0.000 0.970 147 R CB -0.552 29.770 30.300 0.037 0.000 0.864 147 R HN 0.509 nan 8.270 nan 0.000 0.440 148 D N 0.086 120.353 120.400 -0.220 0.000 2.144 148 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 148 D C 1.792 177.861 176.300 -0.386 0.000 0.984 148 D CA 1.211 55.026 54.000 -0.307 0.000 0.834 148 D CB -0.272 40.288 40.800 -0.400 0.000 0.955 148 D HN 0.275 nan 8.370 nan 0.000 0.465 149 F N 0.678 120.378 119.950 -0.417 0.000 2.259 149 F HA -0.032 4.495 4.527 -0.000 0.000 0.298 149 F C 2.501 178.126 175.800 -0.291 0.000 1.088 149 F CA 0.517 58.265 58.000 -0.421 0.000 1.358 149 F CB -0.121 38.441 39.000 -0.730 0.000 1.040 149 F HN -0.144 nan 8.300 nan 0.000 0.505 150 M N -0.484 118.983 119.600 -0.222 0.000 2.394 150 M HA -0.082 4.398 4.480 -0.000 0.000 0.264 150 M C 2.365 178.497 176.300 -0.280 0.000 1.073 150 M CA 1.239 56.323 55.300 -0.360 0.000 1.111 150 M CB -1.362 30.654 32.600 -0.974 0.000 1.401 150 M HN 0.235 nan 8.290 nan 0.000 0.448 151 S N -0.061 115.494 115.700 -0.242 0.000 2.489 151 S HA -0.013 4.457 4.470 -0.000 0.000 0.228 151 S C 1.752 176.289 174.600 -0.105 0.000 0.995 151 S CA 0.493 58.596 58.200 -0.161 0.000 0.934 151 S CB -0.269 62.843 63.200 -0.147 0.000 0.771 151 S HN 0.495 nan 8.310 nan 0.000 0.522 152 M N 0.702 120.244 119.600 -0.097 0.000 2.514 152 M HA 0.265 4.745 4.480 -0.000 0.000 0.258 152 M C 1.625 177.918 176.300 -0.012 0.000 1.119 152 M CA 0.377 55.647 55.300 -0.051 0.000 1.111 152 M CB -0.429 32.148 32.600 -0.039 0.000 1.390 152 M HN 0.271 nan 8.290 nan 0.000 0.475 153 L N -0.389 120.827 121.223 -0.012 0.000 2.089 153 L HA -0.235 4.105 4.340 -0.000 0.000 0.213 153 L C 2.157 179.035 176.870 0.012 0.000 1.079 153 L CA 1.127 55.973 54.840 0.009 0.000 0.758 153 L CB -0.816 41.251 42.059 0.012 0.000 0.891 153 L HN 0.263 nan 8.230 nan 0.000 0.433 154 S N -1.520 114.178 115.700 -0.003 0.000 2.562 154 S HA -0.007 4.463 4.470 -0.000 0.000 0.221 154 S C 1.009 175.609 174.600 -0.000 0.000 0.975 154 S CA -0.090 58.112 58.200 0.003 0.000 0.918 154 S CB 0.003 63.201 63.200 -0.003 0.000 0.772 154 S HN 0.339 nan 8.310 nan 0.000 0.531 155 S N 1.545 117.242 115.700 -0.005 0.000 2.559 155 S HA 0.050 4.519 4.470 -0.000 0.000 0.282 155 S C 1.193 175.795 174.600 0.004 0.000 1.336 155 S CA -0.148 58.049 58.200 -0.005 0.000 1.037 155 S CB 0.359 63.554 63.200 -0.008 0.000 0.853 155 S HN 0.147 nan 8.310 nan 0.000 0.523 156 K N 2.308 122.709 120.400 0.002 0.000 2.418 156 K HA 0.111 4.430 4.320 -0.000 0.000 0.195 156 K C -0.156 176.449 176.600 0.008 0.000 1.035 156 K CA 0.370 56.660 56.287 0.006 0.000 1.003 156 K CB -0.509 31.993 32.500 0.004 0.000 0.793 156 K HN 0.509 nan 8.250 nan 0.000 0.494 157 N N 0.756 119.461 118.700 0.008 0.000 2.430 157 N HA 0.108 4.848 4.740 -0.000 0.000 0.292 157 N C 0.974 176.494 175.510 0.016 0.000 1.051 157 N CA -0.335 52.721 53.050 0.010 0.000 0.917 157 N CB 1.556 40.047 38.487 0.007 0.000 1.164 157 N HN 0.006 nan 8.380 nan 0.000 0.484 158 R N 1.596 122.107 120.500 0.018 0.000 2.119 158 R HA -0.026 4.314 4.340 -0.000 0.000 0.222 158 R C 0.305 176.621 176.300 0.028 0.000 1.088 158 R CA 1.391 57.505 56.100 0.022 0.000 0.984 158 R CB 0.049 30.360 30.300 0.019 0.000 0.884 158 R HN 0.518 nan 8.270 nan 0.000 0.447 159 E N 1.066 121.282 120.200 0.028 0.000 2.204 159 E HA -0.144 4.205 4.350 -0.000 0.000 0.195 159 E C 1.213 177.845 176.600 0.054 0.000 0.990 159 E CA 1.496 57.919 56.400 0.038 0.000 0.821 159 E CB -0.031 29.689 29.700 0.033 0.000 0.750 159 E HN 0.435 nan 8.360 nan 0.000 0.477 160 D N 0.514 120.940 120.400 0.044 0.000 2.097 160 D HA -0.092 4.548 4.640 -0.000 0.000 0.197 160 D C 1.563 177.902 176.300 0.065 0.000 0.984 160 D CA 0.978 55.006 54.000 0.047 0.000 0.826 160 D CB -0.069 40.740 40.800 0.015 0.000 0.973 160 D HN 0.085 nan 8.370 nan 0.000 0.460 161 K N 0.195 120.626 120.400 0.051 0.000 2.032 161 K HA -0.082 4.238 4.320 -0.000 0.000 0.209 161 K C 2.227 178.874 176.600 0.079 0.000 1.048 161 K CA 0.793 57.115 56.287 0.058 0.000 0.927 161 K CB -0.191 32.335 32.500 0.043 0.000 0.712 161 K HN 0.170 nan 8.250 nan 0.000 0.441 162 L N 0.432 121.698 121.223 0.072 0.000 2.109 162 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 162 L C 2.419 179.361 176.870 0.120 0.000 1.086 162 L CA 1.048 55.932 54.840 0.074 0.000 0.760 162 L CB -0.737 41.350 42.059 0.047 0.000 0.910 162 L HN 0.198 nan 8.230 nan 0.000 0.437 163 T N 0.327 114.973 114.554 0.153 0.000 2.684 163 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 163 T C 2.056 176.963 174.700 0.345 0.000 1.036 163 T CA 1.521 63.781 62.100 0.267 0.000 1.148 163 T CB -0.286 68.751 68.868 0.282 0.000 0.863 163 T HN 0.454 nan 8.240 nan 0.000 0.436 164 A N 1.083 124.070 122.820 0.279 0.000 1.908 164 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 164 A C 2.309 180.035 177.584 0.236 0.000 1.181 164 A CA 1.305 53.504 52.037 0.270 0.000 0.627 164 A CB -0.843 18.257 19.000 0.167 0.000 0.818 164 A HN 0.498 nan 8.150 nan 0.000 0.445 165 L N -0.519 120.807 121.223 0.173 0.000 2.156 165 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 165 L C 2.298 179.253 176.870 0.142 0.000 1.095 165 L CA 0.950 55.873 54.840 0.137 0.000 0.770 165 L CB -0.497 41.617 42.059 0.090 0.000 0.914 165 L HN 0.455 nan 8.230 nan 0.000 0.439 166 N N -0.304 118.503 118.700 0.177 0.000 2.270 166 N HA -0.167 4.573 4.740 -0.000 0.000 0.181 166 N C 1.810 177.536 175.510 0.361 0.000 1.016 166 N CA 1.103 54.254 53.050 0.168 0.000 0.870 166 N CB 0.010 38.514 38.487 0.029 0.000 0.979 166 N HN 0.221 nan 8.380 nan 0.000 0.431 167 F N 2.095 122.178 119.950 0.223 0.000 2.186 167 F HA 0.046 4.573 4.527 -0.000 0.000 0.299 167 F C 2.110 177.889 175.800 -0.036 0.000 1.090 167 F CA 0.699 58.696 58.000 -0.006 0.000 1.307 167 F CB -0.278 38.368 39.000 -0.591 0.000 1.019 167 F HN -0.127 nan 8.300 nan 0.000 0.489 168 I N 0.420 120.994 120.570 0.008 0.000 2.264 168 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 168 I C 2.142 178.254 176.117 -0.008 0.000 1.111 168 I CA 1.589 62.883 61.300 -0.010 0.000 1.382 168 I CB -0.492 37.584 38.000 0.126 0.000 1.060 168 I HN 0.203 nan 8.210 nan 0.000 0.418 169 E N 0.334 120.503 120.200 -0.052 0.000 2.418 169 E HA -0.089 4.260 4.350 -0.000 0.000 0.197 169 E C 1.764 178.078 176.600 -0.476 0.000 1.026 169 E CA 0.704 56.906 56.400 -0.330 0.000 0.862 169 E CB 0.080 29.642 29.700 -0.228 0.000 0.799 169 E HN 0.500 nan 8.360 nan 0.000 0.518 170 A N 0.169 122.865 122.820 -0.208 0.000 2.348 170 A HA 0.148 4.468 4.320 -0.000 0.000 0.224 170 A C 0.725 178.207 177.584 -0.170 0.000 1.227 170 A CA -0.226 51.721 52.037 -0.149 0.000 0.885 170 A CB 0.222 19.180 19.000 -0.069 0.000 0.933 170 A HN 0.038 nan 8.150 nan 0.000 0.506 171 M N 0.340 119.865 119.600 -0.125 0.000 2.243 171 M HA 0.371 4.851 4.480 -0.000 0.000 0.341 171 M C 0.717 177.129 176.300 0.186 0.000 1.130 171 M CA 0.204 55.500 55.300 -0.007 0.000 1.162 171 M CB 0.450 33.070 32.600 0.034 0.000 1.497 171 M HN 0.264 nan 8.290 nan 0.000 0.456 172 G N 1.431 110.299 108.800 0.114 0.000 3.140 172 G HA2 0.441 4.401 3.960 -0.000 0.000 0.271 172 G HA3 0.441 4.401 3.960 -0.000 0.000 0.271 172 G C 0.291 175.247 174.900 0.092 0.000 1.370 172 G CA -0.401 44.754 45.100 0.092 0.000 1.014 172 G HN 0.733 nan 8.290 nan 0.000 0.541 173 E N -0.377 119.847 120.200 0.039 0.000 2.085 173 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 173 E C 2.006 178.654 176.600 0.080 0.000 0.994 173 E CA 1.579 57.992 56.400 0.021 0.000 0.801 173 E CB -0.046 29.640 29.700 -0.024 0.000 0.743 173 E HN 0.550 nan 8.360 nan 0.000 0.453 174 N N -0.241 118.520 118.700 0.101 0.000 2.457 174 N HA -0.034 4.706 4.740 -0.000 0.000 0.180 174 N C 1.343 177.003 175.510 0.251 0.000 1.050 174 N CA 0.582 53.719 53.050 0.146 0.000 0.906 174 N CB 0.293 38.870 38.487 0.149 0.000 0.968 174 N HN -0.032 nan 8.380 nan 0.000 0.445 175 S N 0.197 116.057 115.700 0.267 0.000 2.501 175 S HA 0.018 4.488 4.470 -0.000 0.000 0.220 175 S C 1.389 176.191 174.600 0.336 0.000 0.997 175 S CA -0.220 58.223 58.200 0.405 0.000 0.919 175 S CB -0.243 63.087 63.200 0.217 0.000 0.778 175 S HN 0.316 nan 8.310 nan 0.000 0.523 176 F N 4.375 124.374 119.950 0.082 0.000 2.115 176 F HA -0.282 4.245 4.527 -0.000 0.000 0.300 176 F C 2.242 178.032 175.800 -0.017 0.000 1.092 176 F CA 1.914 59.930 58.000 0.026 0.000 1.245 176 F CB -0.362 38.623 39.000 -0.024 0.000 0.995 176 F HN 0.169 nan 8.300 nan 0.000 0.481 177 K N -0.776 119.603 120.400 -0.036 0.000 2.211 177 K HA -0.256 4.064 4.320 -0.000 0.000 0.204 177 K C 1.637 177.980 176.600 -0.427 0.000 1.047 177 K CA 2.137 58.237 56.287 -0.311 0.000 0.935 177 K CB -1.164 31.109 32.500 -0.378 0.000 0.728 177 K HN 0.428 nan 8.250 nan 0.000 0.452 178 Y N 0.685 120.964 120.300 -0.035 0.000 2.490 178 Y HA 0.052 4.602 4.550 -0.000 0.000 0.285 178 Y C 2.205 178.137 175.900 0.053 0.000 1.117 178 Y CA 0.019 58.130 58.100 0.020 0.000 1.262 178 Y CB 0.213 38.732 38.460 0.099 0.000 1.043 178 Y HN -0.163 nan 8.280 nan 0.000 0.553 179 V N -0.294 119.663 119.914 0.073 0.000 2.825 179 V HA -0.148 3.972 4.120 -0.000 0.000 0.246 179 V C 1.970 178.000 176.094 -0.108 0.000 1.068 179 V CA 1.246 63.605 62.300 0.097 0.000 1.088 179 V CB -0.493 31.370 31.823 0.067 0.000 0.733 179 V HN 0.344 nan 8.190 nan 0.000 0.468 180 N N 0.940 119.352 118.700 -0.480 0.000 2.091 180 N HA -0.162 4.578 4.740 -0.000 0.000 0.193 180 N C -0.639 174.703 175.510 -0.280 0.000 1.021 180 N CA 2.053 54.780 53.050 -0.538 0.000 0.862 180 N CB -0.939 37.075 38.487 -0.788 0.000 1.018 180 N HN 0.309 nan 8.380 nan 0.000 0.429 181 P HA -0.080 nan 4.420 nan 0.000 0.219 181 P C 0.196 177.232 177.300 -0.441 0.000 1.146 181 P CA 1.089 63.916 63.100 -0.455 0.000 0.808 181 P CB -0.070 31.199 31.700 -0.718 0.000 0.779 182 F N -2.502 117.427 119.950 -0.035 0.000 2.664 182 F HA 0.196 4.723 4.527 -0.000 0.000 0.303 182 F C 1.812 177.611 175.800 -0.001 0.000 1.092 182 F CA -0.397 57.601 58.000 -0.003 0.000 1.305 182 F CB -1.026 37.987 39.000 0.020 0.000 1.054 182 F HN -0.204 nan 8.300 nan 0.000 0.565 183 L N 2.167 123.451 121.223 0.101 0.000 2.021 183 L HA -0.160 4.180 4.340 -0.000 0.000 0.215 183 L C -0.672 176.253 176.870 0.091 0.000 1.074 183 L CA 2.367 57.253 54.840 0.078 0.000 0.760 183 L CB -1.522 40.549 42.059 0.021 0.000 0.889 183 L HN -0.067 nan 8.230 nan 0.000 0.433 184 P HA -0.162 nan 4.420 nan 0.000 0.219 184 P C 1.276 178.637 177.300 0.102 0.000 1.146 184 P CA 1.547 64.696 63.100 0.081 0.000 0.808 184 P CB -0.138 31.598 31.700 0.060 0.000 0.779 185 R N -1.173 119.404 120.500 0.128 0.000 2.161 185 R HA 0.107 4.447 4.340 -0.000 0.000 0.213 185 R C 2.244 178.607 176.300 0.105 0.000 1.055 185 R CA 0.732 56.904 56.100 0.120 0.000 0.996 185 R CB -0.567 29.817 30.300 0.141 0.000 0.901 185 R HN 0.273 nan 8.270 nan 0.000 0.456 186 I N 0.753 121.389 120.570 0.111 0.000 2.233 186 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 186 I C 2.178 178.340 176.117 0.074 0.000 1.093 186 I CA 1.326 62.681 61.300 0.093 0.000 1.380 186 I CB -0.170 37.890 38.000 0.100 0.000 1.067 186 I HN 0.057 nan 8.210 nan 0.000 0.413 187 I N 0.565 121.181 120.570 0.076 0.000 2.361 187 I HA -0.318 3.852 4.170 -0.000 0.000 0.251 187 I C 2.331 178.494 176.117 0.076 0.000 1.133 187 I CA 1.289 62.626 61.300 0.061 0.000 1.413 187 I CB -0.682 37.361 38.000 0.072 0.000 1.073 187 I HN 0.364 nan 8.210 nan 0.000 0.424 188 N N 1.028 119.800 118.700 0.121 0.000 2.192 188 N HA -0.193 4.547 4.740 -0.000 0.000 0.188 188 N C 1.784 177.380 175.510 0.144 0.000 1.013 188 N CA 1.173 54.335 53.050 0.186 0.000 0.863 188 N CB 0.051 38.620 38.487 0.137 0.000 0.990 188 N HN 0.175 nan 8.380 nan 0.000 0.430 189 L N 1.248 122.512 121.223 0.069 0.000 2.353 189 L HA -0.043 4.297 4.340 -0.000 0.000 0.220 189 L C 1.782 178.632 176.870 -0.032 0.000 1.133 189 L CA 0.795 55.656 54.840 0.036 0.000 0.798 189 L CB -0.583 41.499 42.059 0.038 0.000 0.922 189 L HN 0.231 nan 8.230 nan 0.000 0.445 190 L N -1.641 119.509 121.223 -0.121 0.000 2.633 190 L HA -0.150 4.190 4.340 -0.000 0.000 0.235 190 L C 1.086 177.707 176.870 -0.415 0.000 1.163 190 L CA 0.552 55.243 54.840 -0.250 0.000 0.859 190 L CB -0.639 41.237 42.059 -0.304 0.000 0.973 190 L HN 0.389 nan 8.230 nan 0.000 0.451 191 H N -2.691 116.393 119.070 0.023 0.000 2.784 191 H HA 0.146 4.702 4.556 -0.001 0.000 0.273 191 H C 0.300 175.639 175.328 0.018 0.000 1.112 191 H CA -0.493 55.566 56.048 0.020 0.000 1.162 191 H CB 0.426 30.200 29.762 0.019 0.000 1.586 191 H HN 0.126 nan 8.280 nan 0.000 0.548 192 D N 0.425 120.864 120.400 0.067 0.000 2.414 192 D HA -0.046 4.593 4.640 -0.000 0.000 0.242 192 D C 1.467 177.792 176.300 0.042 0.000 1.129 192 D CA 0.500 54.532 54.000 0.054 0.000 0.885 192 D CB 1.483 42.304 40.800 0.036 0.000 1.198 192 D HN 0.482 nan 8.370 nan 0.000 0.437 193 G N 3.349 112.172 108.800 0.040 0.000 2.503 193 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.221 193 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.221 193 G C 0.743 175.656 174.900 0.022 0.000 1.131 193 G CA 0.502 45.620 45.100 0.031 0.000 0.756 193 G HN 0.581 nan 8.290 nan 0.000 0.572 194 D N 0.298 120.710 120.400 0.020 0.000 2.313 194 D HA 0.122 4.762 4.640 -0.000 0.000 0.239 194 D C 1.721 178.028 176.300 0.011 0.000 1.142 194 D CA -0.404 53.605 54.000 0.015 0.000 0.847 194 D CB 0.946 41.755 40.800 0.016 0.000 1.082 194 D HN 0.561 nan 8.370 nan 0.000 0.480 195 E N 4.006 124.211 120.200 0.008 0.000 2.204 195 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 195 E C 1.451 178.053 176.600 0.003 0.000 0.990 195 E CA 0.513 56.915 56.400 0.004 0.000 0.821 195 E CB 0.053 29.755 29.700 0.003 0.000 0.750 195 E HN 0.401 nan 8.360 nan 0.000 0.477 196 I N 1.519 122.092 120.570 0.005 0.000 2.315 196 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 196 I C 2.426 178.548 176.117 0.008 0.000 1.117 196 I CA 0.728 62.031 61.300 0.005 0.000 1.404 196 I CB -0.862 37.141 38.000 0.005 0.000 1.071 196 I HN 0.099 nan 8.210 nan 0.000 0.419 197 V N 1.163 121.084 119.914 0.011 0.000 2.307 197 V HA -0.210 3.909 4.120 -0.000 0.000 0.245 197 V C 2.705 178.805 176.094 0.010 0.000 1.045 197 V CA 1.483 63.792 62.300 0.016 0.000 1.024 197 V CB -0.620 31.216 31.823 0.020 0.000 0.651 197 V HN 0.350 nan 8.190 nan 0.000 0.449 198 R N 0.386 120.887 120.500 0.001 0.000 2.094 198 R HA -0.198 4.142 4.340 -0.000 0.000 0.239 198 R C 2.479 178.773 176.300 -0.008 0.000 1.137 198 R CA 1.680 57.772 56.100 -0.013 0.000 0.943 198 R CB -0.864 29.424 30.300 -0.022 0.000 0.850 198 R HN 0.523 nan 8.270 nan 0.000 0.433 199 A N 0.949 123.767 122.820 -0.004 0.000 1.892 199 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 199 A C 2.302 179.889 177.584 0.006 0.000 1.188 199 A CA 2.126 54.163 52.037 -0.001 0.000 0.631 199 A CB -0.580 18.419 19.000 -0.001 0.000 0.822 199 A HN 0.293 nan 8.150 nan 0.000 0.447 200 S N -0.449 115.257 115.700 0.009 0.000 2.402 200 S HA 0.052 4.522 4.470 -0.000 0.000 0.229 200 S C 2.246 176.863 174.600 0.028 0.000 1.021 200 S CA 0.990 59.200 58.200 0.017 0.000 0.974 200 S CB -0.394 62.818 63.200 0.021 0.000 0.800 200 S HN 0.806 nan 8.310 nan 0.000 0.484 201 A N 1.253 124.088 122.820 0.024 0.000 1.877 201 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 201 A C 2.314 179.917 177.584 0.030 0.000 1.186 201 A CA 1.429 53.484 52.037 0.030 0.000 0.620 201 A CB -0.932 18.076 19.000 0.015 0.000 0.822 201 A HN 0.333 nan 8.150 nan 0.000 0.443 202 V N 0.110 120.034 119.914 0.016 0.000 2.332 202 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 202 V C 2.422 178.537 176.094 0.034 0.000 1.055 202 V CA 2.423 64.734 62.300 0.018 0.000 1.038 202 V CB -0.898 30.928 31.823 0.006 0.000 0.651 202 V HN 0.648 nan 8.190 nan 0.000 0.450 203 E N -0.003 120.217 120.200 0.033 0.000 2.085 203 E HA -0.218 4.131 4.350 -0.000 0.000 0.194 203 E C 2.317 178.962 176.600 0.076 0.000 0.994 203 E CA 1.384 57.810 56.400 0.042 0.000 0.801 203 E CB -0.347 29.366 29.700 0.022 0.000 0.743 203 E HN 0.623 nan 8.360 nan 0.000 0.453 204 A N 0.865 123.732 122.820 0.079 0.000 1.873 204 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 204 A C 2.169 179.837 177.584 0.141 0.000 1.186 204 A CA 1.041 53.149 52.037 0.118 0.000 0.616 204 A CB -0.611 18.451 19.000 0.104 0.000 0.823 204 A HN 0.138 nan 8.150 nan 0.000 0.442 205 L N -0.497 120.786 121.223 0.100 0.000 2.027 205 L HA -0.159 4.181 4.340 -0.000 0.000 0.206 205 L C 2.566 179.486 176.870 0.084 0.000 1.074 205 L CA 1.071 55.966 54.840 0.092 0.000 0.745 205 L CB -0.589 41.508 42.059 0.063 0.000 0.898 205 L HN 0.249 nan 8.230 nan 0.000 0.433 206 V N -0.344 119.614 119.914 0.073 0.000 2.282 206 V HA -0.386 3.734 4.120 -0.000 0.000 0.249 206 V C 2.492 178.631 176.094 0.076 0.000 1.057 206 V CA 2.411 64.747 62.300 0.060 0.000 1.032 206 V CB -0.807 31.049 31.823 0.055 0.000 0.645 206 V HN 0.543 nan 8.190 nan 0.000 0.447 207 H N 0.030 119.118 119.070 0.030 0.000 2.321 207 H HA -0.110 4.446 4.556 -0.000 0.000 0.300 207 H C 1.990 177.349 175.328 0.051 0.000 1.087 207 H CA 1.933 57.999 56.048 0.029 0.000 1.319 207 H CB -0.362 29.418 29.762 0.030 0.000 1.379 207 H HN 0.344 nan 8.280 nan 0.000 0.501 208 L N -0.202 121.025 121.223 0.006 0.000 2.265 208 L HA -0.118 4.222 4.340 -0.000 0.000 0.215 208 L C 2.695 179.561 176.870 -0.006 0.000 1.117 208 L CA 0.804 55.661 54.840 0.027 0.000 0.782 208 L CB -0.580 41.611 42.059 0.220 0.000 0.914 208 L HN 0.436 nan 8.230 nan 0.000 0.441 209 A N 0.138 122.948 122.820 -0.016 0.000 2.015 209 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 209 A C 2.441 179.958 177.584 -0.112 0.000 1.163 209 A CA 1.832 53.843 52.037 -0.043 0.000 0.646 209 A CB -0.752 18.241 19.000 -0.012 0.000 0.806 209 A HN 0.511 nan 8.150 nan 0.000 0.448 210 T N -1.588 112.879 114.554 -0.146 0.000 2.915 210 T HA -0.008 4.342 4.350 -0.000 0.000 0.269 210 T C 1.608 176.180 174.700 -0.214 0.000 1.071 210 T CA 1.325 63.330 62.100 -0.158 0.000 1.132 210 T CB -0.487 68.297 68.868 -0.139 0.000 0.878 210 T HN 0.334 nan 8.240 nan 0.000 0.479 211 L N 0.663 121.705 121.223 -0.301 0.000 2.492 211 L HA 0.303 4.643 4.340 -0.000 0.000 0.223 211 L C 1.104 177.674 176.870 -0.501 0.000 1.132 211 L CA 0.211 54.839 54.840 -0.353 0.000 0.850 211 L CB -0.344 41.511 42.059 -0.341 0.000 0.966 211 L HN 0.381 nan 8.230 nan 0.000 0.454 212 N N -0.689 117.719 118.700 -0.487 0.000 2.324 212 N HA 0.041 4.781 4.740 -0.000 0.000 0.285 212 N C -0.465 174.892 175.510 -0.255 0.000 1.076 212 N CA -0.267 52.485 53.050 -0.497 0.000 0.864 212 N CB 2.032 39.998 38.487 -0.868 0.000 1.632 212 N HN -0.210 nan 8.380 nan 0.000 0.478 213 D N 2.023 122.312 120.400 -0.183 0.000 2.117 213 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 213 D C 1.487 177.742 176.300 -0.075 0.000 0.982 213 D CA 1.225 55.158 54.000 -0.111 0.000 0.828 213 D CB 0.404 41.150 40.800 -0.091 0.000 0.967 213 D HN 0.616 nan 8.370 nan 0.000 0.464 214 K N 0.314 120.674 120.400 -0.067 0.000 1.984 214 K HA -0.118 4.201 4.320 -0.000 0.000 0.209 214 K C 2.115 178.712 176.600 -0.005 0.000 1.046 214 K CA 0.565 56.836 56.287 -0.027 0.000 0.934 214 K CB -0.286 32.210 32.500 -0.006 0.000 0.717 214 K HN -0.003 nan 8.250 nan 0.000 0.438 215 L N 2.186 123.416 121.223 0.012 0.000 2.081 215 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 215 L C 2.470 179.351 176.870 0.018 0.000 1.080 215 L CA 1.678 56.550 54.840 0.053 0.000 0.754 215 L CB -0.595 41.547 42.059 0.139 0.000 0.893 215 L HN 0.209 nan 8.230 nan 0.000 0.433 216 R N -0.353 120.134 120.500 -0.022 0.000 2.091 216 R HA -0.216 4.123 4.340 -0.000 0.000 0.238 216 R C 2.266 178.560 176.300 -0.011 0.000 1.136 216 R CA 1.935 58.021 56.100 -0.024 0.000 0.959 216 R CB -0.144 30.127 30.300 -0.049 0.000 0.856 216 R HN 0.406 nan 8.270 nan 0.000 0.437 217 K N -0.178 120.215 120.400 -0.011 0.000 2.032 217 K HA -0.115 4.204 4.320 -0.000 0.000 0.209 217 K C 2.078 178.682 176.600 0.006 0.000 1.048 217 K CA 1.678 57.963 56.287 -0.004 0.000 0.927 217 K CB -0.211 32.286 32.500 -0.006 0.000 0.712 217 K HN 0.012 nan 8.250 nan 0.000 0.441 218 V N 1.140 121.062 119.914 0.014 0.000 2.252 218 V HA -0.276 3.844 4.120 -0.000 0.000 0.249 218 V C 2.287 178.395 176.094 0.022 0.000 1.056 218 V CA 1.801 64.114 62.300 0.022 0.000 1.022 218 V CB -0.394 31.448 31.823 0.033 0.000 0.641 218 V HN 0.124 nan 8.190 nan 0.000 0.445 219 V N -0.589 119.339 119.914 0.024 0.000 2.307 219 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 219 V C 2.166 178.270 176.094 0.016 0.000 1.045 219 V CA 2.144 64.459 62.300 0.025 0.000 1.024 219 V CB -0.430 31.411 31.823 0.030 0.000 0.651 219 V HN 0.435 nan 8.190 nan 0.000 0.449 220 I N 0.206 120.782 120.570 0.010 0.000 2.208 220 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 220 I C 2.605 178.727 176.117 0.007 0.000 1.097 220 I CA 2.019 63.323 61.300 0.006 0.000 1.363 220 I CB -0.355 37.645 38.000 0.001 0.000 1.051 220 I HN 0.330 nan 8.210 nan 0.000 0.413 221 K N 0.949 121.354 120.400 0.009 0.000 2.167 221 K HA -0.189 4.130 4.320 -0.000 0.000 0.203 221 K C 2.307 178.915 176.600 0.013 0.000 1.052 221 K CA 0.954 57.247 56.287 0.010 0.000 0.956 221 K CB 0.013 32.519 32.500 0.011 0.000 0.735 221 K HN 0.004 nan 8.250 nan 0.000 0.451 222 R N 1.285 121.795 120.500 0.017 0.000 2.115 222 R HA 0.028 4.368 4.340 -0.000 0.000 0.230 222 R C 2.090 178.397 176.300 0.011 0.000 1.111 222 R CA 1.224 57.335 56.100 0.019 0.000 0.976 222 R CB -0.457 29.857 30.300 0.023 0.000 0.870 222 R HN 0.296 nan 8.270 nan 0.000 0.445 223 L N -0.151 121.078 121.223 0.008 0.000 2.179 223 L HA 0.009 4.349 4.340 -0.000 0.000 0.208 223 L C 1.845 178.717 176.870 0.004 0.000 1.096 223 L CA 1.105 55.947 54.840 0.003 0.000 0.779 223 L CB -0.360 41.702 42.059 0.004 0.000 0.922 223 L HN 0.236 nan 8.230 nan 0.000 0.443 224 E N 0.566 120.770 120.200 0.006 0.000 2.265 224 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 224 E C 0.769 177.374 176.600 0.008 0.000 0.996 224 E CA 0.813 57.217 56.400 0.006 0.000 0.832 224 E CB 0.003 29.706 29.700 0.006 0.000 0.756 224 E HN 0.511 nan 8.360 nan 0.000 0.491 225 E N 0.676 120.883 120.200 0.012 0.000 2.411 225 E HA 0.124 4.473 4.350 -0.000 0.000 0.204 225 E C -0.839 175.772 176.600 0.017 0.000 1.059 225 E CA -0.243 56.167 56.400 0.017 0.000 1.112 225 E CB 0.400 30.115 29.700 0.024 0.000 1.168 225 E HN -0.027 nan 8.360 nan 0.000 0.445 226 L N 0.241 121.469 121.223 0.008 0.000 2.406 226 L HA 0.462 4.802 4.340 -0.000 0.000 0.272 226 L C -1.522 175.349 176.870 0.002 0.000 0.980 226 L CA -0.461 54.379 54.840 0.000 0.000 0.831 226 L CB 1.503 43.552 42.059 -0.017 0.000 1.253 226 L HN -0.140 nan 8.230 nan 0.000 0.406 227 N N 2.968 121.672 118.700 0.006 0.000 2.238 227 N HA 0.558 5.297 4.740 -0.000 0.000 0.302 227 N C -1.919 173.595 175.510 0.007 0.000 1.072 227 N CA -0.645 52.410 53.050 0.007 0.000 0.792 227 N CB 1.466 39.961 38.487 0.012 0.000 1.425 227 N HN 0.702 nan 8.380 nan 0.000 0.478 228 D N -0.034 120.368 120.400 0.005 0.000 2.753 228 D HA 0.123 4.762 4.640 -0.000 0.000 0.224 228 D C 0.488 176.791 176.300 0.006 0.000 1.213 228 D CA -0.281 53.721 54.000 0.004 0.000 0.833 228 D CB 1.955 42.753 40.800 -0.003 0.000 1.607 228 D HN 0.621 nan 8.370 nan 0.000 0.463 229 T N -1.086 113.472 114.554 0.007 0.000 3.085 229 T HA 0.017 4.367 4.350 -0.000 0.000 0.263 229 T C 1.072 175.775 174.700 0.005 0.000 1.127 229 T CA 0.082 62.186 62.100 0.007 0.000 1.103 229 T CB 0.056 68.929 68.868 0.008 0.000 0.921 229 T HN 0.157 nan 8.240 nan 0.000 0.510 230 S N 1.821 117.523 115.700 0.003 0.000 2.465 230 S HA 0.336 4.806 4.470 -0.000 0.000 0.279 230 S C 1.513 176.113 174.600 0.001 0.000 1.201 230 S CA -0.214 57.987 58.200 0.002 0.000 1.053 230 S CB 0.887 64.088 63.200 0.001 0.000 0.953 230 S HN 0.490 nan 8.310 nan 0.000 0.488 231 S N 5.688 121.388 115.700 0.001 0.000 2.453 231 S HA -0.055 4.414 4.470 -0.000 0.000 0.231 231 S C 1.718 176.317 174.600 -0.001 0.000 1.005 231 S CA 0.368 58.568 58.200 0.000 0.000 0.949 231 S CB -0.469 62.731 63.200 0.000 0.000 0.774 231 S HN 0.776 nan 8.310 nan 0.000 0.510 232 L N 1.364 122.587 121.223 -0.001 0.000 2.044 232 L HA -0.005 4.335 4.340 -0.000 0.000 0.205 232 L C 2.372 179.241 176.870 -0.002 0.000 1.075 232 L CA 1.381 56.220 54.840 -0.002 0.000 0.747 232 L CB -0.627 41.431 42.059 -0.002 0.000 0.903 232 L HN 0.260 nan 8.230 nan 0.000 0.435 233 V N 1.124 121.036 119.914 -0.003 0.000 2.255 233 V HA -0.355 3.765 4.120 -0.000 0.000 0.247 233 V C 2.166 178.257 176.094 -0.004 0.000 1.051 233 V CA 2.568 64.865 62.300 -0.005 0.000 1.018 233 V CB -1.082 30.736 31.823 -0.007 0.000 0.641 233 V HN 0.566 nan 8.190 nan 0.000 0.445 234 N N -0.131 118.567 118.700 -0.003 0.000 2.094 234 N HA -0.267 4.473 4.740 -0.000 0.000 0.191 234 N C 1.935 177.444 175.510 -0.001 0.000 1.023 234 N CA 1.675 54.724 53.050 -0.002 0.000 0.857 234 N CB -0.239 38.248 38.487 -0.000 0.000 1.013 234 N HN 0.490 nan 8.380 nan 0.000 0.426 235 K N 0.551 120.950 120.400 -0.002 0.000 2.057 235 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 235 K C 1.534 178.134 176.600 -0.001 0.000 1.050 235 K CA 1.371 57.657 56.287 -0.002 0.000 0.935 235 K CB 0.029 32.527 32.500 -0.002 0.000 0.715 235 K HN 0.107 nan 8.250 nan 0.000 0.439 236 T N 0.630 115.183 114.554 -0.001 0.000 2.867 236 T HA -0.071 4.279 4.350 -0.000 0.000 0.268 236 T C 1.822 176.523 174.700 0.002 0.000 1.057 236 T CA 1.029 63.129 62.100 0.000 0.000 1.136 236 T CB 0.019 68.887 68.868 0.000 0.000 0.874 236 T HN -0.007 nan 8.240 nan 0.000 0.466 237 V N 1.490 121.404 119.914 0.000 0.000 2.379 237 V HA -0.090 4.030 4.120 -0.000 0.000 0.245 237 V C 2.567 178.662 176.094 0.001 0.000 1.044 237 V CA 1.399 63.700 62.300 0.001 0.000 1.036 237 V CB -0.413 31.409 31.823 -0.002 0.000 0.664 237 V HN 0.414 nan 8.190 nan 0.000 0.453 238 K N 0.205 120.605 120.400 0.000 0.000 2.062 238 K HA -0.198 4.122 4.320 -0.000 0.000 0.205 238 K C 2.059 178.659 176.600 0.000 0.000 1.051 238 K CA 1.749 58.036 56.287 0.000 0.000 0.941 238 K CB -0.053 32.447 32.500 -0.000 0.000 0.719 238 K HN 0.527 nan 8.250 nan 0.000 0.440 239 E N -0.522 119.678 120.200 0.001 0.000 2.110 239 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 239 E C 1.889 178.491 176.600 0.003 0.000 0.988 239 E CA 1.120 57.521 56.400 0.001 0.000 0.804 239 E CB -0.140 29.561 29.700 0.001 0.000 0.745 239 E HN 0.531 nan 8.360 nan 0.000 0.458 240 G N 0.795 109.598 108.800 0.006 0.000 2.403 240 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 240 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 240 G C 1.556 176.460 174.900 0.006 0.000 1.154 240 G CA 0.311 45.417 45.100 0.009 0.000 0.784 240 G HN 0.133 nan 8.290 nan 0.000 0.538 241 I N 0.673 121.245 120.570 0.004 0.000 2.394 241 I HA -0.118 4.052 4.170 -0.000 0.000 0.251 241 I C 2.908 179.024 176.117 -0.001 0.000 1.136 241 I CA 1.078 62.379 61.300 0.001 0.000 1.425 241 I CB 0.022 38.023 38.000 0.001 0.000 1.079 241 I HN 0.279 nan 8.210 nan 0.000 0.425 242 S N 0.734 116.434 115.700 -0.001 0.000 2.371 242 S HA -0.144 4.326 4.470 -0.000 0.000 0.221 242 S C 2.254 176.852 174.600 -0.004 0.000 1.036 242 S CA 0.772 58.971 58.200 -0.003 0.000 0.965 242 S CB -0.163 63.036 63.200 -0.002 0.000 0.845 242 S HN 0.312 nan 8.310 nan 0.000 0.475 243 R N 0.452 120.952 120.500 -0.001 0.000 2.117 243 R HA -0.072 4.268 4.340 -0.000 0.000 0.243 243 R C 2.023 178.320 176.300 -0.006 0.000 1.143 243 R CA 1.739 57.838 56.100 -0.002 0.000 0.968 243 R CB -0.421 29.881 30.300 0.004 0.000 0.863 243 R HN 0.464 nan 8.270 nan 0.000 0.444 244 L N 0.303 121.522 121.223 -0.006 0.000 2.240 244 L HA -0.055 4.285 4.340 -0.000 0.000 0.211 244 L C 2.143 179.004 176.870 -0.015 0.000 1.106 244 L CA 0.481 55.313 54.840 -0.012 0.000 0.793 244 L CB -0.110 41.943 42.059 -0.010 0.000 0.927 244 L HN 0.234 nan 8.230 nan 0.000 0.446 245 L N -0.861 120.355 121.223 -0.012 0.000 2.240 245 L HA -0.129 4.211 4.340 -0.000 0.000 0.211 245 L C 2.305 179.167 176.870 -0.014 0.000 1.106 245 L CA 0.245 55.078 54.840 -0.012 0.000 0.793 245 L CB -0.229 41.825 42.059 -0.009 0.000 0.927 245 L HN 0.229 nan 8.230 nan 0.000 0.446 246 L N -0.407 120.808 121.223 -0.013 0.000 2.376 246 L HA -0.108 4.232 4.340 -0.000 0.000 0.219 246 L C 1.990 178.848 176.870 -0.019 0.000 1.133 246 L CA 1.561 56.393 54.840 -0.014 0.000 0.816 246 L CB -0.179 41.873 42.059 -0.012 0.000 0.933 246 L HN 0.173 nan 8.230 nan 0.000 0.449 247 L N -1.612 119.598 121.223 -0.023 0.000 2.298 247 L HA 0.061 4.400 4.340 -0.000 0.000 0.209 247 L C 1.183 178.034 176.870 -0.032 0.000 1.084 247 L CA -0.144 54.678 54.840 -0.030 0.000 0.816 247 L CB 0.111 42.148 42.059 -0.037 0.000 0.967 247 L HN 0.164 nan 8.230 nan 0.000 0.460 248 E N 0.000 120.183 120.200 -0.028 0.000 2.725 248 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 248 E CA 0.000 56.384 56.400 -0.027 0.000 0.976 248 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 248 E HN 0.000 nan 8.360 nan 0.000 0.440