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 3cwo_1_X DATA FIRST_RESID 2 DATA SEQUENCE GKRVLIVDDA TNGREAVEKY KELKPDIVTM DITMPEMNGI DAIKEIMKID DATA SEQUENCE PNAKIIVCSA MGQQAMVIEA IKAGAKDFIV NTAAVENPSL ITQIAQTFGS DATA SEQUENCE QAVVVAIDAK RVDGEFMVFT YSGKKNTGIL LRDWVVEVEK RGAGEILLTS DATA SEQUENCE IDRDGTKSGY DTEMIRFVRP LTTLPIIASG GAGKMEHFLE AFLAGADAAL DATA SEQUENCE AASVFHFREI DVRELKEYLK KHGVNVRLEG LLEHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 2 G C 0.000 174.800 174.900 -0.166 0.000 0.946 2 G CA 0.000 45.029 45.100 -0.118 0.000 0.502 3 K N 0.286 120.515 120.400 -0.284 0.000 2.188 3 K HA 0.618 4.941 4.320 0.005 0.000 0.246 3 K C -0.135 176.260 176.600 -0.342 0.000 1.026 3 K CA 0.108 56.149 56.287 -0.409 0.000 0.871 3 K CB 0.544 32.480 32.500 -0.938 0.000 1.042 3 K HN 0.622 nan 8.250 nan 0.000 0.509 4 R N -0.315 120.051 120.500 -0.224 0.000 2.944 4 R HA -0.022 4.321 4.340 0.005 0.000 0.284 4 R C -2.064 174.320 176.300 0.139 0.000 0.752 4 R CA -0.202 55.861 56.100 -0.062 0.000 0.889 4 R CB -0.497 29.764 30.300 -0.064 0.000 1.548 4 R HN 0.422 nan 8.270 nan 0.000 0.397 5 V N 4.923 124.943 119.914 0.176 0.000 2.448 5 V HA 0.518 4.641 4.120 0.005 0.000 0.295 5 V C 0.218 176.410 176.094 0.164 0.000 1.025 5 V CA -0.676 61.789 62.300 0.275 0.000 0.859 5 V CB 1.942 33.887 31.823 0.203 0.000 0.988 5 V HN 0.390 nan 8.190 nan 0.000 0.431 6 L N 5.852 127.205 121.223 0.217 0.000 2.277 6 L HA 0.509 4.852 4.340 0.005 0.000 0.284 6 L C -0.551 176.422 176.870 0.172 0.000 1.028 6 L CA -0.463 54.467 54.840 0.148 0.000 0.835 6 L CB 1.226 43.372 42.059 0.145 0.000 1.215 6 L HN 0.436 nan 8.230 nan 0.000 0.425 7 I N 4.527 125.120 120.570 0.038 0.000 2.352 7 I HA 0.231 4.404 4.170 0.005 0.000 0.290 7 I C 0.196 176.350 176.117 0.062 0.000 1.036 7 I CA -0.363 60.917 61.300 -0.034 0.000 1.336 7 I CB 1.356 39.174 38.000 -0.304 0.000 1.407 7 I HN 0.155 nan 8.210 nan 0.000 0.497 8 V N 5.633 125.657 119.914 0.183 0.000 2.398 8 V HA 0.306 4.429 4.120 0.005 0.000 0.286 8 V C 0.039 176.237 176.094 0.175 0.000 1.026 8 V CA -0.621 61.771 62.300 0.153 0.000 0.868 8 V CB 2.100 34.019 31.823 0.160 0.000 0.982 8 V HN 0.635 nan 8.190 nan 0.000 0.443 9 D N 3.895 124.354 120.400 0.098 0.000 2.349 9 D HA 0.264 4.907 4.640 0.005 0.000 0.232 9 D C -0.993 175.367 176.300 0.100 0.000 1.071 9 D CA -0.387 53.680 54.000 0.112 0.000 0.832 9 D CB 1.747 42.533 40.800 -0.022 0.000 1.086 9 D HN 0.736 nan 8.370 nan 0.000 0.504 10 D N 2.238 122.745 120.400 0.178 0.000 2.493 10 D HA 0.455 5.098 4.640 0.005 0.000 0.235 10 D C -1.016 175.279 176.300 -0.008 0.000 1.117 10 D CA -0.873 53.142 54.000 0.025 0.000 0.930 10 D CB 0.843 41.633 40.800 -0.018 0.000 1.010 10 D HN 0.231 nan 8.370 nan 0.000 0.514 11 A N 1.343 124.103 122.820 -0.100 0.000 2.385 11 A HA 0.657 4.980 4.320 0.005 0.000 0.290 11 A C 0.367 177.790 177.584 -0.268 0.000 1.094 11 A CA -0.346 51.633 52.037 -0.096 0.000 0.729 11 A CB 1.890 20.874 19.000 -0.027 0.000 1.194 11 A HN 0.455 nan 8.150 nan 0.000 0.442 12 T N 0.582 115.134 114.554 -0.003 0.000 3.694 12 T HA 0.125 4.478 4.350 0.005 0.000 0.309 12 T C 0.312 175.127 174.700 0.190 0.000 0.869 12 T CA 1.011 63.162 62.100 0.086 0.000 1.060 12 T CB -0.586 68.319 68.868 0.062 0.000 1.119 12 T HN 0.639 nan 8.240 nan 0.000 0.576 13 N N 0.140 118.987 118.700 0.246 0.000 2.093 13 N HA 0.308 5.051 4.740 0.005 0.000 0.226 13 N C 0.153 175.715 175.510 0.087 0.000 1.388 13 N CA 0.076 53.209 53.050 0.138 0.000 0.752 13 N CB 1.623 40.157 38.487 0.080 0.000 1.240 13 N HN 0.428 nan 8.380 nan 0.000 0.529 14 G N -0.318 108.601 108.800 0.197 0.000 2.705 14 G HA2 0.484 4.447 3.960 0.005 0.000 0.299 14 G HA3 0.484 4.447 3.960 0.005 0.000 0.299 14 G C 0.609 175.495 174.900 -0.023 0.000 1.315 14 G CA 0.112 45.271 45.100 0.099 0.000 1.045 14 G HN 0.026 nan 8.290 nan 0.000 0.517 15 R N -1.272 119.241 120.500 0.022 0.000 1.238 15 R HA -0.161 4.182 4.340 0.005 0.000 0.031 15 R C 1.234 177.594 176.300 0.100 0.000 0.958 15 R CA 2.007 58.139 56.100 0.054 0.000 1.983 15 R CB -1.530 28.791 30.300 0.035 0.000 0.178 15 R HN 0.684 nan 8.270 nan 0.000 0.730 16 E N 1.283 121.567 120.200 0.140 0.000 2.441 16 E HA 0.180 4.533 4.350 0.005 0.000 0.210 16 E C 0.966 177.656 176.600 0.150 0.000 1.306 16 E CA 0.513 56.985 56.400 0.120 0.000 1.307 16 E CB 0.016 29.771 29.700 0.091 0.000 1.297 16 E HN 0.470 nan 8.360 nan 0.000 0.440 17 A N -0.637 122.300 122.820 0.195 0.000 2.083 17 A HA 0.022 4.345 4.320 0.005 0.000 0.209 17 A C 1.910 179.588 177.584 0.156 0.000 1.969 17 A CA -0.075 52.087 52.037 0.207 0.000 0.933 17 A CB -0.268 18.924 19.000 0.321 0.000 1.304 17 A HN 0.169 nan 8.150 nan 0.000 0.621 18 V N 1.481 121.464 119.914 0.115 0.000 2.794 18 V HA -0.263 3.860 4.120 0.005 0.000 0.260 18 V C 2.070 178.232 176.094 0.114 0.000 1.103 18 V CA 2.328 64.691 62.300 0.103 0.000 1.125 18 V CB -1.296 30.557 31.823 0.050 0.000 0.702 18 V HN 0.608 nan 8.190 nan 0.000 0.494 19 E N 0.115 120.370 120.200 0.091 0.000 2.060 19 E HA -0.089 4.264 4.350 0.005 0.000 0.189 19 E C 2.255 178.892 176.600 0.061 0.000 0.974 19 E CA 0.646 57.085 56.400 0.066 0.000 0.808 19 E CB -0.126 29.604 29.700 0.049 0.000 0.768 19 E HN 0.522 nan 8.360 nan 0.000 0.453 20 K N 0.238 120.680 120.400 0.069 0.000 2.155 20 K HA -0.136 4.187 4.320 0.005 0.000 0.203 20 K C 2.064 178.692 176.600 0.046 0.000 1.052 20 K CA 0.782 57.093 56.287 0.040 0.000 0.948 20 K CB -0.114 32.401 32.500 0.025 0.000 0.728 20 K HN 0.127 nan 8.250 nan 0.000 0.448 21 Y N 2.074 122.373 120.300 -0.003 0.000 2.089 21 Y HA -0.234 4.319 4.550 0.005 0.000 0.282 21 Y C 2.256 178.149 175.900 -0.011 0.000 1.139 21 Y CA 1.645 59.741 58.100 -0.006 0.000 1.123 21 Y CB 0.017 38.479 38.460 0.004 0.000 0.980 21 Y HN -0.177 nan 8.280 nan 0.000 0.493 22 K N 0.318 120.698 120.400 -0.033 0.000 2.057 22 K HA -0.221 4.102 4.320 0.005 0.000 0.206 22 K C 1.940 178.456 176.600 -0.140 0.000 1.050 22 K CA 1.782 58.000 56.287 -0.116 0.000 0.935 22 K CB -0.183 32.338 32.500 0.035 0.000 0.715 22 K HN 0.651 nan 8.250 nan 0.000 0.439 23 E N 0.016 120.167 120.200 -0.081 0.000 2.418 23 E HA -0.117 4.236 4.350 0.005 0.000 0.197 23 E C 1.301 177.839 176.600 -0.103 0.000 1.026 23 E CA 0.883 57.238 56.400 -0.074 0.000 0.862 23 E CB 0.079 29.755 29.700 -0.039 0.000 0.799 23 E HN 0.258 nan 8.360 nan 0.000 0.518 24 L N -0.094 121.040 121.223 -0.149 0.000 2.966 24 L HA 0.252 4.595 4.340 0.005 0.000 0.262 24 L C 0.339 177.082 176.870 -0.211 0.000 1.165 24 L CA -0.577 54.173 54.840 -0.150 0.000 0.978 24 L CB 0.271 42.263 42.059 -0.111 0.000 1.337 24 L HN -0.026 nan 8.230 nan 0.000 0.563 25 K N 2.338 122.535 120.400 -0.339 0.000 3.903 25 K HA -0.178 4.145 4.320 0.005 0.000 0.275 25 K C -2.270 174.169 176.600 -0.268 0.000 0.825 25 K CA -0.142 55.906 56.287 -0.399 0.000 0.684 25 K CB -0.605 31.747 32.500 -0.247 0.000 1.707 25 K HN 0.167 nan 8.250 nan 0.000 0.435 26 P HA 0.254 nan 4.420 nan 0.000 0.283 26 P C -0.490 176.803 177.300 -0.011 0.000 1.278 26 P CA -0.472 62.575 63.100 -0.089 0.000 0.834 26 P CB 1.067 32.745 31.700 -0.037 0.000 1.150 27 D N -0.589 119.813 120.400 0.003 0.000 2.201 27 D HA 0.047 4.690 4.640 0.005 0.000 0.209 27 D C 0.878 177.202 176.300 0.039 0.000 0.961 27 D CA 0.885 54.897 54.000 0.019 0.000 0.861 27 D CB -0.129 40.670 40.800 -0.001 0.000 0.997 27 D HN 0.199 nan 8.370 nan 0.000 0.486 28 I N 1.205 121.796 120.570 0.036 0.000 3.156 28 I HA 0.194 4.367 4.170 0.005 0.000 0.306 28 I C 0.807 176.971 176.117 0.078 0.000 1.048 28 I CA -1.041 60.279 61.300 0.034 0.000 1.207 28 I CB 0.468 38.480 38.000 0.020 0.000 1.456 28 I HN -0.133 nan 8.210 nan 0.000 0.616 29 V N -0.552 119.400 119.914 0.062 0.000 3.096 29 V HA 0.703 4.826 4.120 0.005 0.000 0.319 29 V C -0.090 176.006 176.094 0.002 0.000 1.103 29 V CA -0.447 61.876 62.300 0.038 0.000 1.016 29 V CB 1.647 33.502 31.823 0.055 0.000 1.090 29 V HN 0.776 nan 8.190 nan 0.000 0.449 30 T N 3.560 118.120 114.554 0.011 0.000 2.824 30 T HA 0.692 5.045 4.350 0.005 0.000 0.280 30 T C -0.589 174.135 174.700 0.041 0.000 0.995 30 T CA -0.073 62.031 62.100 0.007 0.000 1.009 30 T CB 1.157 70.032 68.868 0.011 0.000 0.955 30 T HN 0.808 nan 8.240 nan 0.000 0.452 31 M N 3.219 122.836 119.600 0.029 0.000 2.106 31 M HA 0.350 4.833 4.480 0.005 0.000 0.288 31 M C -1.320 174.992 176.300 0.020 0.000 0.941 31 M CA -0.681 54.653 55.300 0.057 0.000 0.934 31 M CB 1.297 33.907 32.600 0.016 0.000 1.551 31 M HN 0.368 nan 8.290 nan 0.000 0.437 32 D N 3.076 123.487 120.400 0.018 0.000 2.343 32 D HA 0.331 4.974 4.640 0.005 0.000 0.255 32 D C 0.735 177.013 176.300 -0.037 0.000 1.187 32 D CA 0.229 54.210 54.000 -0.033 0.000 0.875 32 D CB 0.735 41.475 40.800 -0.100 0.000 1.136 32 D HN 0.595 nan 8.370 nan 0.000 0.469 33 I N 0.353 120.910 120.570 -0.022 0.000 4.227 33 I HA 0.234 4.407 4.170 0.005 0.000 0.334 33 I C 0.919 177.030 176.117 -0.010 0.000 1.341 33 I CA -0.380 60.907 61.300 -0.021 0.000 1.123 33 I CB -0.303 37.693 38.000 -0.006 0.000 1.097 33 I HN 0.169 nan 8.210 nan 0.000 0.399 34 T N 2.553 117.107 114.554 0.000 0.000 2.934 34 T HA 0.180 4.533 4.350 0.005 0.000 0.321 34 T C 0.158 174.869 174.700 0.019 0.000 1.080 34 T CA 0.682 62.793 62.100 0.019 0.000 1.132 34 T CB -0.120 68.773 68.868 0.041 0.000 1.039 34 T HN 0.573 nan 8.240 nan 0.000 0.543 35 M N 5.285 124.899 119.600 0.024 0.000 4.047 35 M HA -0.103 4.380 4.480 0.005 0.000 0.157 35 M C -2.205 174.102 176.300 0.011 0.000 1.532 35 M CA -0.164 55.148 55.300 0.021 0.000 1.097 35 M CB 0.109 32.726 32.600 0.028 0.000 1.346 35 M HN 0.398 nan 8.290 nan 0.000 0.190 36 P HA 0.056 nan 4.420 nan 0.000 0.244 36 P C -0.683 176.618 177.300 0.002 0.000 1.723 36 P CA 0.674 63.776 63.100 0.004 0.000 1.110 36 P CB 0.068 31.771 31.700 0.006 0.000 1.972 37 E N 0.281 120.481 120.200 -0.001 0.000 2.879 37 E HA 0.125 4.478 4.350 0.005 0.000 0.206 37 E C 0.767 177.362 176.600 -0.010 0.000 0.969 37 E CA 0.208 56.608 56.400 -0.002 0.000 1.496 37 E CB 0.450 30.153 29.700 0.006 0.000 1.454 37 E HN 0.307 nan 8.360 nan 0.000 0.750 38 M N 2.265 121.854 119.600 -0.018 0.000 2.238 38 M HA 0.284 4.767 4.480 0.005 0.000 0.350 38 M C 0.017 176.281 176.300 -0.059 0.000 1.138 38 M CA -0.715 54.564 55.300 -0.035 0.000 1.040 38 M CB -0.297 32.282 32.600 -0.035 0.000 1.639 38 M HN 0.091 nan 8.290 nan 0.000 0.451 39 N N 2.396 121.056 118.700 -0.068 0.000 2.947 39 N HA 0.117 4.860 4.740 0.005 0.000 0.289 39 N C 0.960 176.406 175.510 -0.106 0.000 1.364 39 N CA 0.671 53.677 53.050 -0.073 0.000 1.062 39 N CB -1.255 37.195 38.487 -0.061 0.000 1.388 39 N HN 0.907 nan 8.380 nan 0.000 0.560 40 G N 1.515 110.254 108.800 -0.102 0.000 2.552 40 G HA2 -0.271 3.692 3.960 0.005 0.000 0.216 40 G HA3 -0.271 3.692 3.960 0.005 0.000 0.216 40 G C 1.372 176.223 174.900 -0.081 0.000 1.240 40 G CA 1.167 46.201 45.100 -0.111 0.000 0.796 40 G HN 0.580 nan 8.290 nan 0.000 0.568 41 I N -0.619 119.920 120.570 -0.051 0.000 2.335 41 I HA -0.102 4.071 4.170 0.005 0.000 0.251 41 I C 1.654 177.746 176.117 -0.041 0.000 1.129 41 I CA 1.923 63.200 61.300 -0.037 0.000 1.402 41 I CB -0.421 37.566 38.000 -0.020 0.000 1.069 41 I HN -0.034 nan 8.210 nan 0.000 0.424 42 D N 1.969 122.342 120.400 -0.045 0.000 2.224 42 D HA -0.050 4.593 4.640 0.005 0.000 0.205 42 D C 2.382 178.653 176.300 -0.048 0.000 0.965 42 D CA 1.521 55.497 54.000 -0.040 0.000 0.852 42 D CB -0.111 40.668 40.800 -0.035 0.000 0.947 42 D HN 0.535 nan 8.370 nan 0.000 0.494 43 A N 1.138 123.919 122.820 -0.065 0.000 1.855 43 A HA -0.123 4.200 4.320 0.005 0.000 0.215 43 A C 2.354 179.894 177.584 -0.073 0.000 1.191 43 A CA 0.837 52.833 52.037 -0.069 0.000 0.613 43 A CB -0.811 18.130 19.000 -0.098 0.000 0.829 43 A HN 0.143 nan 8.150 nan 0.000 0.442 44 I N -0.116 120.407 120.570 -0.077 0.000 2.113 44 I HA -0.354 3.819 4.170 0.005 0.000 0.242 44 I C 2.604 178.668 176.117 -0.089 0.000 1.064 44 I CA 2.096 63.341 61.300 -0.091 0.000 1.320 44 I CB -0.318 37.638 38.000 -0.074 0.000 1.028 44 I HN 0.398 nan 8.210 nan 0.000 0.406 45 K N 1.206 121.569 120.400 -0.061 0.000 2.044 45 K HA -0.259 4.064 4.320 0.005 0.000 0.210 45 K C 1.922 178.491 176.600 -0.053 0.000 1.049 45 K CA 2.003 58.261 56.287 -0.048 0.000 0.927 45 K CB -0.147 32.334 32.500 -0.031 0.000 0.713 45 K HN 0.428 nan 8.250 nan 0.000 0.443 46 E N 0.375 120.542 120.200 -0.055 0.000 2.118 46 E HA -0.193 4.160 4.350 0.005 0.000 0.195 46 E C 2.109 178.664 176.600 -0.076 0.000 0.992 46 E CA 1.192 57.563 56.400 -0.048 0.000 0.804 46 E CB -0.073 29.606 29.700 -0.035 0.000 0.741 46 E HN 0.345 nan 8.360 nan 0.000 0.458 47 I N 0.861 121.345 120.570 -0.143 0.000 2.162 47 I HA -0.206 3.967 4.170 0.005 0.000 0.238 47 I C 2.326 178.339 176.117 -0.173 0.000 1.076 47 I CA 1.034 62.179 61.300 -0.260 0.000 1.353 47 I CB -0.963 36.757 38.000 -0.467 0.000 1.063 47 I HN 0.186 nan 8.210 nan 0.000 0.408 48 M N 0.516 120.035 119.600 -0.135 0.000 2.617 48 M HA -0.204 4.279 4.480 0.005 0.000 0.258 48 M C 1.991 178.262 176.300 -0.048 0.000 1.067 48 M CA 1.340 56.591 55.300 -0.082 0.000 1.057 48 M CB -1.017 31.544 32.600 -0.065 0.000 1.397 48 M HN 0.330 nan 8.290 nan 0.000 0.499 49 K N 0.742 121.115 120.400 -0.045 0.000 2.161 49 K HA 0.043 4.366 4.320 0.005 0.000 0.205 49 K C 1.837 178.434 176.600 -0.005 0.000 1.035 49 K CA 0.359 56.634 56.287 -0.020 0.000 0.970 49 K CB 0.059 32.550 32.500 -0.016 0.000 0.866 49 K HN 0.363 nan 8.250 nan 0.000 0.461 50 I N -1.008 119.562 120.570 -0.000 0.000 2.700 50 I HA -0.051 4.122 4.170 0.005 0.000 0.261 50 I C -0.167 175.992 176.117 0.070 0.000 1.219 50 I CA 1.058 62.382 61.300 0.041 0.000 1.463 50 I CB -0.000 38.044 38.000 0.073 0.000 1.092 50 I HN -0.002 nan 8.210 nan 0.000 0.452 51 D N 1.131 121.556 120.400 0.042 0.000 2.337 51 D HA 0.233 4.876 4.640 0.005 0.000 0.238 51 D C -1.907 174.399 176.300 0.009 0.000 1.331 51 D CA -1.937 52.100 54.000 0.061 0.000 0.967 51 D CB 1.367 42.266 40.800 0.165 0.000 1.382 51 D HN -0.128 nan 8.370 nan 0.000 0.549 52 P HA -0.180 nan 4.420 nan 0.000 0.222 52 P C 1.124 178.422 177.300 -0.004 0.000 1.142 52 P CA 0.641 63.739 63.100 -0.003 0.000 0.788 52 P CB 0.398 32.101 31.700 0.004 0.000 0.767 53 N N 0.560 119.264 118.700 0.006 0.000 2.024 53 N HA -0.086 4.657 4.740 0.005 0.000 0.189 53 N C 0.769 176.273 175.510 -0.011 0.000 1.095 53 N CA 2.043 55.097 53.050 0.006 0.000 0.890 53 N CB -0.039 38.462 38.487 0.023 0.000 1.050 53 N HN 0.100 nan 8.380 nan 0.000 0.429 54 A N -0.680 122.134 122.820 -0.010 0.000 5.813 54 A HA 0.314 4.637 4.320 0.005 0.000 0.186 54 A C -1.352 176.227 177.584 -0.009 0.000 0.898 54 A CA -0.501 51.513 52.037 -0.037 0.000 0.822 54 A CB 0.251 19.226 19.000 -0.042 0.000 2.156 54 A HN 0.301 nan 8.150 nan 0.000 1.053 55 K N 1.325 121.725 120.400 0.000 0.000 2.389 55 K HA 0.622 4.945 4.320 0.005 0.000 0.261 55 K C -1.662 174.900 176.600 -0.064 0.000 1.014 55 K CA -0.232 56.030 56.287 -0.041 0.000 0.920 55 K CB 0.207 32.690 32.500 -0.027 0.000 1.149 55 K HN 0.473 nan 8.250 nan 0.000 0.444 56 I N 5.202 125.704 120.570 -0.113 0.000 2.392 56 I HA 0.372 4.545 4.170 0.005 0.000 0.295 56 I C -0.007 175.997 176.117 -0.189 0.000 0.985 56 I CA -0.711 60.513 61.300 -0.127 0.000 1.221 56 I CB 1.515 39.434 38.000 -0.136 0.000 1.366 56 I HN 0.361 nan 8.210 nan 0.000 0.467 57 I N 6.182 126.660 120.570 -0.152 0.000 2.382 57 I HA 0.340 4.513 4.170 0.005 0.000 0.286 57 I C -0.477 175.562 176.117 -0.130 0.000 1.002 57 I CA -0.840 60.347 61.300 -0.188 0.000 1.135 57 I CB 1.499 39.433 38.000 -0.110 0.000 1.288 57 I HN 0.200 nan 8.210 nan 0.000 0.448 58 V N 4.804 124.618 119.914 -0.166 0.000 2.607 58 V HA 0.112 4.235 4.120 0.005 0.000 0.289 58 V C 0.227 176.368 176.094 0.078 0.000 1.053 58 V CA -0.509 61.784 62.300 -0.012 0.000 0.996 58 V CB 1.778 33.641 31.823 0.066 0.000 0.995 58 V HN 0.825 nan 8.190 nan 0.000 0.476 59 C N 4.883 124.218 119.300 0.058 0.000 2.225 59 C HA 0.381 4.844 4.460 0.005 0.000 0.437 59 C C 1.045 176.072 174.990 0.062 0.000 1.039 59 C CA -0.669 58.382 59.018 0.055 0.000 1.406 59 C CB -1.479 26.272 27.740 0.018 0.000 1.548 59 C HN 0.972 nan 8.230 nan 0.000 0.515 60 S N 2.841 118.593 115.700 0.087 0.000 2.465 60 S HA 0.781 5.254 4.470 0.005 0.000 0.279 60 S C -0.368 174.251 174.600 0.031 0.000 1.201 60 S CA 0.103 58.335 58.200 0.054 0.000 1.053 60 S CB 0.976 64.194 63.200 0.030 0.000 0.953 60 S HN 1.622 nan 8.310 nan 0.000 0.488 61 A N 3.702 126.536 122.820 0.022 0.000 1.724 61 A HA 0.461 4.784 4.320 0.005 0.000 0.238 61 A C -0.966 176.633 177.584 0.025 0.000 0.903 61 A CA -0.594 51.450 52.037 0.011 0.000 0.652 61 A CB -0.182 18.820 19.000 0.003 0.000 0.679 61 A HN 1.031 nan 8.150 nan 0.000 0.326 62 M N 2.072 121.686 119.600 0.023 0.000 2.550 62 M HA 0.586 5.069 4.480 0.005 0.000 0.292 62 M C 1.188 177.501 176.300 0.021 0.000 1.221 62 M CA 0.923 56.229 55.300 0.010 0.000 0.873 62 M CB 2.112 34.707 32.600 -0.009 0.000 1.727 62 M HN 2.584 nan 8.290 nan 0.000 0.459 63 G N 1.819 110.628 108.800 0.015 0.000 2.451 63 G HA2 -0.329 3.634 3.960 0.005 0.000 0.253 63 G HA3 -0.329 3.634 3.960 0.005 0.000 0.253 63 G C 0.272 175.182 174.900 0.017 0.000 1.033 63 G CA 1.054 46.165 45.100 0.018 0.000 0.633 63 G HN 0.627 nan 8.290 nan 0.000 0.537 64 Q N 1.294 121.106 119.800 0.020 0.000 3.179 64 Q HA 0.533 4.876 4.340 0.005 0.000 0.328 64 Q C 1.844 177.852 176.000 0.014 0.000 1.336 64 Q CA 0.556 56.370 55.803 0.019 0.000 0.939 64 Q CB -0.253 28.499 28.738 0.024 0.000 1.658 64 Q HN 0.732 nan 8.270 nan 0.000 0.486 65 Q N -0.458 119.348 119.800 0.009 0.000 2.172 65 Q HA -0.058 4.285 4.340 0.005 0.000 0.200 65 Q C 1.821 177.827 176.000 0.010 0.000 0.964 65 Q CA 0.947 56.752 55.803 0.003 0.000 0.855 65 Q CB -0.041 28.695 28.738 -0.004 0.000 0.918 65 Q HN 0.665 nan 8.270 nan 0.000 0.444 66 A N 1.106 123.933 122.820 0.012 0.000 1.944 66 A HA -0.307 4.016 4.320 0.005 0.000 0.222 66 A C 2.026 179.620 177.584 0.016 0.000 1.237 66 A CA 1.999 54.044 52.037 0.013 0.000 0.668 66 A CB -0.544 18.463 19.000 0.013 0.000 0.830 66 A HN 0.297 nan 8.150 nan 0.000 0.471 67 M N -1.075 118.535 119.600 0.017 0.000 2.156 67 M HA -0.064 4.419 4.480 0.005 0.000 0.264 67 M C 2.295 178.611 176.300 0.027 0.000 1.067 67 M CA 1.248 56.559 55.300 0.018 0.000 1.131 67 M CB -1.305 31.303 32.600 0.014 0.000 1.368 67 M HN 0.280 nan 8.290 nan 0.000 0.416 68 V N 0.870 120.802 119.914 0.030 0.000 2.282 68 V HA -0.298 3.825 4.120 0.005 0.000 0.249 68 V C 2.400 178.530 176.094 0.060 0.000 1.057 68 V CA 1.798 64.127 62.300 0.047 0.000 1.032 68 V CB -0.762 31.074 31.823 0.022 0.000 0.645 68 V HN 0.340 nan 8.190 nan 0.000 0.447 69 I N -0.179 120.418 120.570 0.044 0.000 2.118 69 I HA -0.239 3.934 4.170 0.005 0.000 0.241 69 I C 2.699 178.852 176.117 0.060 0.000 1.070 69 I CA 1.680 63.014 61.300 0.056 0.000 1.327 69 I CB -0.525 37.499 38.000 0.039 0.000 1.034 69 I HN 0.319 nan 8.210 nan 0.000 0.405 70 E N 0.833 121.058 120.200 0.041 0.000 2.118 70 E HA -0.250 4.103 4.350 0.005 0.000 0.195 70 E C 2.321 178.942 176.600 0.036 0.000 0.992 70 E CA 1.521 57.941 56.400 0.033 0.000 0.804 70 E CB -0.412 29.300 29.700 0.020 0.000 0.741 70 E HN 0.573 nan 8.360 nan 0.000 0.458 71 A N 1.143 123.987 122.820 0.040 0.000 1.933 71 A HA -0.145 4.178 4.320 0.005 0.000 0.218 71 A C 2.307 179.921 177.584 0.050 0.000 1.175 71 A CA 1.126 53.185 52.037 0.035 0.000 0.628 71 A CB -0.591 18.433 19.000 0.041 0.000 0.814 71 A HN 0.166 nan 8.150 nan 0.000 0.444 72 I N -0.653 119.974 120.570 0.095 0.000 2.353 72 I HA -0.217 3.956 4.170 0.005 0.000 0.248 72 I C 2.308 178.493 176.117 0.112 0.000 1.119 72 I CA 1.243 62.623 61.300 0.133 0.000 1.417 72 I CB -0.181 37.965 38.000 0.243 0.000 1.078 72 I HN 0.233 nan 8.210 nan 0.000 0.421 73 K N 0.905 121.358 120.400 0.087 0.000 2.152 73 K HA -0.157 4.166 4.320 0.005 0.000 0.206 73 K C 2.096 178.721 176.600 0.041 0.000 1.048 73 K CA 1.498 57.823 56.287 0.063 0.000 0.933 73 K CB -0.248 32.279 32.500 0.046 0.000 0.721 73 K HN 0.340 nan 8.250 nan 0.000 0.447 74 A N -0.002 122.835 122.820 0.028 0.000 2.119 74 A HA 0.104 4.427 4.320 0.005 0.000 0.216 74 A C 1.438 179.021 177.584 -0.002 0.000 1.152 74 A CA 1.229 53.270 52.037 0.006 0.000 0.708 74 A CB -0.065 18.930 19.000 -0.008 0.000 0.805 74 A HN 0.436 nan 8.150 nan 0.000 0.460 75 G N -2.677 106.129 108.800 0.010 0.000 2.173 75 G HA2 0.247 4.210 3.960 0.005 0.000 0.142 75 G HA3 0.247 4.210 3.960 0.005 0.000 0.142 75 G C 0.238 175.113 174.900 -0.041 0.000 1.019 75 G CA -0.042 45.058 45.100 -0.000 0.000 0.699 75 G HN 1.355 nan 8.290 nan 0.000 0.495 76 A N 0.176 122.959 122.820 -0.062 0.000 2.492 76 A HA 0.673 4.996 4.320 0.005 0.000 0.254 76 A C 1.042 178.446 177.584 -0.299 0.000 1.091 76 A CA 1.065 52.992 52.037 -0.184 0.000 0.768 76 A CB 0.347 19.255 19.000 -0.154 0.000 1.028 76 A HN 0.368 nan 8.150 nan 0.000 0.498 77 K N 0.675 120.812 120.400 -0.438 0.000 2.391 77 K HA 0.143 4.466 4.320 0.005 0.000 0.197 77 K C -0.856 175.210 176.600 -0.889 0.000 1.087 77 K CA 0.575 56.566 56.287 -0.493 0.000 1.012 77 K CB 0.486 32.891 32.500 -0.160 0.000 0.925 77 K HN 0.873 nan 8.250 nan 0.000 0.547 78 D N -1.134 118.565 120.400 -1.169 0.000 2.581 78 D HA 0.485 5.128 4.640 0.005 0.000 0.232 78 D C -0.917 174.526 176.300 -1.429 0.000 1.143 78 D CA -0.600 52.736 54.000 -1.106 0.000 0.881 78 D CB 1.461 42.004 40.800 -0.429 0.000 1.500 78 D HN -0.192 nan 8.370 nan 0.000 0.458 79 F N -0.207 119.672 119.950 -0.118 0.000 2.641 79 F HA 0.475 5.005 4.527 0.005 0.000 0.308 79 F C -0.700 175.076 175.800 -0.041 0.000 1.105 79 F CA -1.295 56.654 58.000 -0.084 0.000 0.964 79 F CB 1.308 40.251 39.000 -0.095 0.000 1.294 79 F HN 0.256 nan 8.300 nan 0.000 0.442 80 I N 0.912 121.575 120.570 0.155 0.000 2.603 80 I HA 0.950 5.123 4.170 0.005 0.000 0.300 80 I C -1.063 175.117 176.117 0.105 0.000 1.017 80 I CA -1.328 60.036 61.300 0.107 0.000 1.098 80 I CB 2.062 40.103 38.000 0.068 0.000 1.279 80 I HN 0.489 nan 8.210 nan 0.000 0.437 81 V N 1.654 121.623 119.914 0.091 0.000 2.841 81 V HA 0.624 4.747 4.120 0.005 0.000 0.310 81 V C -1.059 175.096 176.094 0.101 0.000 1.090 81 V CA -0.382 61.968 62.300 0.084 0.000 0.930 81 V CB 1.584 33.453 31.823 0.076 0.000 1.014 81 V HN 0.980 nan 8.190 nan 0.000 0.425 82 N N 2.036 120.786 118.700 0.084 0.000 3.327 82 N HA 0.136 4.879 4.740 0.005 0.000 0.196 82 N C 1.413 176.955 175.510 0.053 0.000 1.296 82 N CA 1.293 54.401 53.050 0.097 0.000 1.122 82 N CB 0.394 38.920 38.487 0.066 0.000 1.279 82 N HN 0.763 nan 8.380 nan 0.000 0.559 83 T N 1.190 115.709 114.554 -0.058 0.000 2.708 83 T HA -0.017 4.336 4.350 0.005 0.000 0.266 83 T C 1.715 176.339 174.700 -0.126 0.000 1.037 83 T CA 1.735 63.722 62.100 -0.188 0.000 1.146 83 T CB -0.595 68.004 68.868 -0.448 0.000 0.865 83 T HN 0.444 nan 8.240 nan 0.000 0.435 84 A N 1.039 123.817 122.820 -0.069 0.000 2.067 84 A HA 0.272 4.595 4.320 0.005 0.000 0.219 84 A C 2.518 180.121 177.584 0.032 0.000 1.158 84 A CA 1.556 53.576 52.037 -0.028 0.000 0.661 84 A CB -0.766 18.224 19.000 -0.015 0.000 0.801 84 A HN 0.507 nan 8.150 nan 0.000 0.452 85 A N -0.573 122.305 122.820 0.096 0.000 1.930 85 A HA 0.119 4.442 4.320 0.005 0.000 0.215 85 A C 2.134 179.868 177.584 0.249 0.000 1.176 85 A CA 1.442 53.618 52.037 0.232 0.000 0.632 85 A CB -0.643 18.566 19.000 0.349 0.000 0.819 85 A HN 0.342 nan 8.150 nan 0.000 0.445 86 V N -0.098 119.828 119.914 0.019 0.000 2.358 86 V HA -0.211 3.912 4.120 0.005 0.000 0.246 86 V C 2.474 178.451 176.094 -0.195 0.000 1.047 86 V CA 2.259 64.344 62.300 -0.358 0.000 1.035 86 V CB -0.805 30.756 31.823 -0.437 0.000 0.658 86 V HN 0.532 nan 8.190 nan 0.000 0.452 87 E N 0.602 120.747 120.200 -0.092 0.000 2.085 87 E HA -0.143 4.210 4.350 0.005 0.000 0.194 87 E C 1.163 177.759 176.600 -0.007 0.000 0.994 87 E CA 1.253 57.628 56.400 -0.042 0.000 0.801 87 E CB -0.073 29.616 29.700 -0.019 0.000 0.743 87 E HN 0.618 nan 8.360 nan 0.000 0.453 88 N N -1.240 117.477 118.700 0.028 0.000 2.707 88 N HA 0.180 4.923 4.740 0.005 0.000 0.249 88 N C -2.524 173.055 175.510 0.115 0.000 1.299 88 N CA -1.708 51.376 53.050 0.056 0.000 0.769 88 N CB 1.061 39.570 38.487 0.037 0.000 1.236 88 N HN -0.231 nan 8.380 nan 0.000 0.524 89 P HA -0.144 nan 4.420 nan 0.000 0.217 89 P C 0.984 178.367 177.300 0.138 0.000 1.148 89 P CA 1.244 64.508 63.100 0.273 0.000 0.834 89 P CB 0.357 32.240 31.700 0.305 0.000 0.783 90 S N -0.831 114.923 115.700 0.090 0.000 2.419 90 S HA -0.153 4.320 4.470 0.005 0.000 0.235 90 S C 1.725 176.348 174.600 0.038 0.000 1.019 90 S CA 0.752 58.983 58.200 0.052 0.000 0.982 90 S CB -1.113 62.110 63.200 0.039 0.000 0.789 90 S HN 0.113 nan 8.310 nan 0.000 0.490 91 L N 1.503 122.753 121.223 0.044 0.000 2.189 91 L HA -0.115 4.228 4.340 0.005 0.000 0.214 91 L C 1.713 178.590 176.870 0.012 0.000 1.097 91 L CA 1.433 56.285 54.840 0.022 0.000 0.764 91 L CB -0.337 41.737 42.059 0.025 0.000 0.900 91 L HN 0.314 nan 8.230 nan 0.000 0.436 92 I N -1.591 118.995 120.570 0.027 0.000 2.162 92 I HA -0.268 3.905 4.170 0.005 0.000 0.238 92 I C 2.256 178.381 176.117 0.013 0.000 1.076 92 I CA 1.607 62.915 61.300 0.014 0.000 1.353 92 I CB -0.967 37.030 38.000 -0.006 0.000 1.063 92 I HN 0.165 nan 8.210 nan 0.000 0.408 93 T N 0.340 114.900 114.554 0.010 0.000 2.685 93 T HA -0.288 4.065 4.350 0.005 0.000 0.268 93 T C 1.872 176.579 174.700 0.013 0.000 1.034 93 T CA 1.422 63.528 62.100 0.010 0.000 1.149 93 T CB -0.336 68.537 68.868 0.009 0.000 0.860 93 T HN 0.315 nan 8.240 nan 0.000 0.449 94 Q N 0.536 120.342 119.800 0.009 0.000 2.002 94 Q HA -0.061 4.282 4.340 0.005 0.000 0.204 94 Q C 2.434 178.442 176.000 0.013 0.000 0.988 94 Q CA 1.555 57.359 55.803 0.003 0.000 0.843 94 Q CB -0.484 28.251 28.738 -0.005 0.000 0.908 94 Q HN 0.555 nan 8.270 nan 0.000 0.420 95 I N 0.397 120.977 120.570 0.017 0.000 2.142 95 I HA -0.272 3.901 4.170 0.005 0.000 0.240 95 I C 2.351 178.558 176.117 0.150 0.000 1.078 95 I CA 1.107 62.452 61.300 0.075 0.000 1.343 95 I CB -0.423 37.565 38.000 -0.020 0.000 1.046 95 I HN 0.144 nan 8.210 nan 0.000 0.405 96 A N -0.273 122.606 122.820 0.098 0.000 2.024 96 A HA -0.269 4.054 4.320 0.005 0.000 0.220 96 A C 2.224 179.850 177.584 0.069 0.000 1.164 96 A CA 1.619 53.715 52.037 0.098 0.000 0.643 96 A CB -0.544 18.488 19.000 0.055 0.000 0.806 96 A HN 0.517 nan 8.150 nan 0.000 0.451 97 Q N -1.308 118.514 119.800 0.037 0.000 2.137 97 Q HA -0.085 4.258 4.340 0.005 0.000 0.198 97 Q C 2.102 178.081 176.000 -0.035 0.000 0.960 97 Q CA 1.720 57.524 55.803 0.002 0.000 0.847 97 Q CB -0.112 28.620 28.738 -0.010 0.000 0.915 97 Q HN 0.710 nan 8.270 nan 0.000 0.448 98 T N -0.079 114.441 114.554 -0.057 0.000 2.732 98 T HA -0.054 4.299 4.350 0.005 0.000 0.261 98 T C 0.930 175.419 174.700 -0.351 0.000 1.040 98 T CA 1.067 63.017 62.100 -0.250 0.000 1.145 98 T CB -0.098 68.556 68.868 -0.357 0.000 0.866 98 T HN 0.156 nan 8.240 nan 0.000 0.427 99 F N 0.887 120.877 119.950 0.067 0.000 2.678 99 F HA 0.492 5.022 4.527 0.005 0.000 0.305 99 F C 1.440 177.283 175.800 0.072 0.000 1.090 99 F CA -0.138 57.921 58.000 0.098 0.000 1.272 99 F CB 0.199 39.323 39.000 0.208 0.000 1.060 99 F HN 0.347 nan 8.300 nan 0.000 0.576 100 G N 0.125 109.031 108.800 0.176 0.000 2.730 100 G HA2 -0.219 3.744 3.960 0.005 0.000 0.686 100 G HA3 -0.219 3.744 3.960 0.005 0.000 0.686 100 G C 0.630 175.601 174.900 0.119 0.000 1.343 100 G CA -0.275 44.894 45.100 0.115 0.000 0.826 100 G HN 0.035 nan 8.290 nan 0.000 0.582 101 S N 0.101 115.843 115.700 0.071 0.000 2.399 101 S HA -0.128 4.345 4.470 0.005 0.000 0.231 101 S C 2.469 177.103 174.600 0.056 0.000 1.022 101 S CA 1.903 60.135 58.200 0.053 0.000 0.983 101 S CB -0.218 62.997 63.200 0.025 0.000 0.803 101 S HN 0.625 nan 8.310 nan 0.000 0.480 102 Q N 1.080 120.912 119.800 0.055 0.000 2.096 102 Q HA -0.170 4.173 4.340 0.005 0.000 0.208 102 Q C 2.377 178.408 176.000 0.052 0.000 0.993 102 Q CA 1.785 57.614 55.803 0.044 0.000 0.862 102 Q CB -0.761 28.003 28.738 0.042 0.000 0.915 102 Q HN 0.613 nan 8.270 nan 0.000 0.416 103 A N 0.371 123.247 122.820 0.094 0.000 2.172 103 A HA 0.028 4.351 4.320 0.005 0.000 0.216 103 A C 1.073 178.736 177.584 0.131 0.000 1.154 103 A CA 0.567 52.661 52.037 0.095 0.000 0.701 103 A CB 0.075 19.198 19.000 0.204 0.000 0.789 103 A HN 0.156 nan 8.150 nan 0.000 0.465 104 V N 0.409 120.398 119.914 0.126 0.000 2.448 104 V HA 0.596 4.719 4.120 0.005 0.000 0.295 104 V C -1.133 175.001 176.094 0.067 0.000 1.025 104 V CA -0.692 61.687 62.300 0.132 0.000 0.859 104 V CB 1.773 33.672 31.823 0.127 0.000 0.988 104 V HN 0.027 nan 8.190 nan 0.000 0.431 105 V N 6.978 126.932 119.914 0.066 0.000 2.417 105 V HA 0.484 4.607 4.120 0.005 0.000 0.291 105 V C -0.123 175.997 176.094 0.044 0.000 1.024 105 V CA -0.605 61.718 62.300 0.039 0.000 0.861 105 V CB 1.797 33.641 31.823 0.034 0.000 0.985 105 V HN 0.700 nan 8.190 nan 0.000 0.436 106 V N 4.514 124.440 119.914 0.020 0.000 2.350 106 V HA 0.585 4.708 4.120 0.005 0.000 0.276 106 V C 0.687 176.814 176.094 0.055 0.000 1.028 106 V CA -0.486 61.834 62.300 0.033 0.000 0.860 106 V CB 1.434 33.235 31.823 -0.037 0.000 0.990 106 V HN 0.996 nan 8.190 nan 0.000 0.453 107 A N 7.160 130.033 122.820 0.088 0.000 2.409 107 A HA 0.700 5.023 4.320 0.005 0.000 0.262 107 A C -0.318 177.351 177.584 0.143 0.000 1.113 107 A CA -0.089 52.005 52.037 0.096 0.000 0.790 107 A CB -0.008 19.045 19.000 0.089 0.000 1.046 107 A HN 0.784 nan 8.150 nan 0.000 0.496 108 I N 2.423 123.074 120.570 0.134 0.000 2.418 108 I HA 0.240 4.413 4.170 0.005 0.000 0.287 108 I C -1.053 175.146 176.117 0.138 0.000 1.008 108 I CA -0.686 60.728 61.300 0.189 0.000 1.104 108 I CB 2.037 40.169 38.000 0.220 0.000 1.264 108 I HN 0.501 nan 8.210 nan 0.000 0.438 109 D N 6.071 126.561 120.400 0.150 0.000 2.329 109 D HA 0.621 5.264 4.640 0.005 0.000 0.232 109 D C -0.406 175.987 176.300 0.155 0.000 1.088 109 D CA 0.106 54.181 54.000 0.124 0.000 0.835 109 D CB 1.919 42.797 40.800 0.129 0.000 1.078 109 D HN 0.596 nan 8.370 nan 0.000 0.495 110 A N 2.738 125.614 122.820 0.094 0.000 2.423 110 A HA 0.801 5.124 4.320 0.005 0.000 0.304 110 A C -0.599 177.025 177.584 0.066 0.000 1.104 110 A CA -0.731 51.374 52.037 0.114 0.000 0.757 110 A CB 1.810 20.827 19.000 0.028 0.000 1.313 110 A HN 0.378 nan 8.150 nan 0.000 0.423 111 K N 0.778 121.269 120.400 0.151 0.000 2.557 111 K HA 0.358 4.681 4.320 0.005 0.000 0.257 111 K C -1.035 175.697 176.600 0.220 0.000 0.933 111 K CA -0.571 55.767 56.287 0.084 0.000 0.820 111 K CB 1.400 33.809 32.500 -0.151 0.000 1.330 111 K HN 0.914 nan 8.250 nan 0.000 0.432 112 R N 1.942 122.554 120.500 0.187 0.000 2.265 112 R HA 0.439 4.782 4.340 0.005 0.000 0.314 112 R C -0.811 175.513 176.300 0.039 0.000 1.053 112 R CA -0.783 55.378 56.100 0.101 0.000 0.931 112 R CB 0.806 31.081 30.300 -0.042 0.000 1.024 112 R HN 0.117 nan 8.270 nan 0.000 0.457 113 V N 1.634 121.568 119.914 0.034 0.000 2.409 113 V HA 0.194 4.317 4.120 0.005 0.000 0.290 113 V C -0.736 175.350 176.094 -0.013 0.000 1.017 113 V CA -0.969 61.353 62.300 0.037 0.000 0.841 113 V CB 1.141 33.030 31.823 0.110 0.000 1.003 113 V HN 0.903 nan 8.190 nan 0.000 0.426 114 D N 3.324 123.708 120.400 -0.027 0.000 2.746 114 D HA -0.086 4.557 4.640 0.005 0.000 0.236 114 D C 1.193 177.448 176.300 -0.075 0.000 1.129 114 D CA 1.724 55.700 54.000 -0.040 0.000 0.691 114 D CB -1.184 39.602 40.800 -0.023 0.000 1.077 114 D HN 1.697 nan 8.370 nan 0.000 0.432 115 G N -0.518 108.213 108.800 -0.116 0.000 2.221 115 G HA2 -0.295 3.668 3.960 0.005 0.000 0.265 115 G HA3 -0.295 3.668 3.960 0.005 0.000 0.265 115 G C -0.272 174.464 174.900 -0.275 0.000 1.041 115 G CA 0.375 45.362 45.100 -0.189 0.000 0.807 115 G HN 0.409 nan 8.290 nan 0.000 0.502 116 E N -0.670 119.368 120.200 -0.270 0.000 2.281 116 E HA 0.356 4.709 4.350 0.005 0.000 0.266 116 E C -0.447 176.025 176.600 -0.215 0.000 0.893 116 E CA -0.884 55.363 56.400 -0.256 0.000 0.798 116 E CB 0.852 30.497 29.700 -0.091 0.000 1.245 116 E HN 0.057 nan 8.360 nan 0.000 0.410 117 F N 2.325 122.158 119.950 -0.195 0.000 2.557 117 F HA 0.151 4.681 4.527 0.004 0.000 0.384 117 F C 0.649 176.433 175.800 -0.026 0.000 1.057 117 F CA 0.156 58.057 58.000 -0.166 0.000 1.169 117 F CB 0.070 38.843 39.000 -0.378 0.000 1.070 117 F HN 0.332 nan 8.300 nan 0.000 0.554 118 M N 3.034 122.788 119.600 0.256 0.000 2.530 118 M HA 0.595 5.078 4.480 0.005 0.000 0.307 118 M C -1.204 175.234 176.300 0.229 0.000 1.161 118 M CA -0.625 54.786 55.300 0.186 0.000 0.903 118 M CB 2.046 34.729 32.600 0.138 0.000 1.711 118 M HN 0.165 nan 8.290 nan 0.000 0.451 119 V N 3.362 123.336 119.914 0.100 0.000 2.686 119 V HA 0.498 4.621 4.120 0.005 0.000 0.295 119 V C -0.923 175.173 176.094 0.005 0.000 1.057 119 V CA -0.286 62.069 62.300 0.092 0.000 1.012 119 V CB 1.093 32.891 31.823 -0.042 0.000 1.006 119 V HN 0.676 nan 8.190 nan 0.000 0.477 120 F N 1.566 121.517 119.950 0.002 0.000 2.556 120 F HA 0.638 5.168 4.527 0.005 0.000 0.314 120 F C 0.474 176.285 175.800 0.017 0.000 1.106 120 F CA -0.338 57.671 58.000 0.014 0.000 0.911 120 F CB 2.451 41.468 39.000 0.027 0.000 1.190 120 F HN 0.665 nan 8.300 nan 0.000 0.448 121 T N -1.850 112.816 114.554 0.186 0.000 2.807 121 T HA 0.484 4.837 4.350 0.005 0.000 0.277 121 T C -0.866 173.982 174.700 0.247 0.000 1.006 121 T CA -0.781 61.391 62.100 0.120 0.000 1.006 121 T CB 0.787 69.653 68.868 -0.004 0.000 1.274 121 T HN 0.503 nan 8.240 nan 0.000 0.569 122 Y N 0.435 120.764 120.300 0.048 0.000 3.057 122 Y HA -0.168 4.385 4.550 0.005 0.000 0.192 122 Y C 1.020 176.945 175.900 0.041 0.000 1.448 122 Y CA 0.707 58.830 58.100 0.038 0.000 1.065 122 Y CB -2.773 35.702 38.460 0.025 0.000 1.369 122 Y HN 1.026 nan 8.280 nan 0.000 0.460 123 S N -1.942 113.822 115.700 0.107 0.000 3.749 123 S HA -0.053 4.420 4.470 0.005 0.000 0.348 123 S C 1.124 175.781 174.600 0.096 0.000 1.045 123 S CA 1.377 59.625 58.200 0.080 0.000 1.051 123 S CB -1.495 61.723 63.200 0.030 0.000 0.898 123 S HN 2.316 nan 8.310 nan 0.000 0.472 124 G N 0.283 109.170 108.800 0.146 0.000 2.289 124 G HA2 -0.308 3.655 3.960 0.005 0.000 0.280 124 G HA3 -0.308 3.655 3.960 0.005 0.000 0.280 124 G C 0.285 175.315 174.900 0.217 0.000 1.089 124 G CA 0.799 46.000 45.100 0.168 0.000 0.939 124 G HN 0.652 nan 8.290 nan 0.000 0.499 125 K N -1.108 119.514 120.400 0.370 0.000 2.550 125 K HA 0.138 4.461 4.320 0.005 0.000 0.205 125 K C 1.113 177.954 176.600 0.402 0.000 1.429 125 K CA -0.127 56.374 56.287 0.356 0.000 0.997 125 K CB 0.744 33.343 32.500 0.166 0.000 1.328 125 K HN 0.227 nan 8.250 nan 0.000 0.546 126 K N 2.719 123.276 120.400 0.261 0.000 2.316 126 K HA 0.084 4.407 4.320 0.005 0.000 0.289 126 K C -0.561 175.830 176.600 -0.348 0.000 1.070 126 K CA -0.225 56.074 56.287 0.021 0.000 0.928 126 K CB 0.501 33.030 32.500 0.048 0.000 1.039 126 K HN -0.116 nan 8.250 nan 0.000 0.480 127 N N 3.338 121.650 118.700 -0.647 0.000 2.406 127 N HA -0.050 4.693 4.740 0.005 0.000 0.265 127 N C 0.753 175.944 175.510 -0.532 0.000 1.203 127 N CA 0.159 52.519 53.050 -1.150 0.000 0.945 127 N CB 1.062 39.062 38.487 -0.812 0.000 1.165 127 N HN 0.684 nan 8.380 nan 0.000 0.485 128 T N 0.818 115.090 114.554 -0.471 0.000 2.962 128 T HA 0.026 4.379 4.350 0.005 0.000 0.270 128 T C 1.323 175.895 174.700 -0.214 0.000 1.088 128 T CA 0.706 62.643 62.100 -0.273 0.000 1.127 128 T CB -0.574 68.134 68.868 -0.267 0.000 0.883 128 T HN 0.665 nan 8.240 nan 0.000 0.493 129 G N 1.159 109.826 108.800 -0.222 0.000 2.176 129 G HA2 -0.211 3.752 3.960 0.005 0.000 0.252 129 G HA3 -0.211 3.752 3.960 0.005 0.000 0.252 129 G C -0.096 174.749 174.900 -0.092 0.000 1.024 129 G CA 0.219 45.239 45.100 -0.133 0.000 0.755 129 G HN 0.684 nan 8.290 nan 0.000 0.507 130 I N 0.397 120.904 120.570 -0.105 0.000 2.389 130 I HA 0.388 4.561 4.170 0.005 0.000 0.288 130 I C 0.781 176.909 176.117 0.018 0.000 0.999 130 I CA -1.046 60.218 61.300 -0.059 0.000 1.129 130 I CB 1.496 39.407 38.000 -0.149 0.000 1.288 130 I HN -0.022 nan 8.210 nan 0.000 0.444 131 L N 6.024 127.293 121.223 0.077 0.000 2.499 131 L HA -0.015 4.328 4.340 0.005 0.000 0.273 131 L C 1.339 178.343 176.870 0.224 0.000 1.195 131 L CA -0.058 54.870 54.840 0.147 0.000 0.882 131 L CB 0.484 42.639 42.059 0.160 0.000 1.133 131 L HN 0.638 nan 8.230 nan 0.000 0.483 132 L N 3.929 125.312 121.223 0.267 0.000 1.990 132 L HA -0.234 4.109 4.340 0.005 0.000 0.213 132 L C 2.702 179.796 176.870 0.374 0.000 1.072 132 L CA 1.886 56.917 54.840 0.319 0.000 0.755 132 L CB -0.610 41.614 42.059 0.275 0.000 0.889 132 L HN 0.740 nan 8.230 nan 0.000 0.432 133 R N -0.554 120.244 120.500 0.496 0.000 2.165 133 R HA -0.253 4.090 4.340 0.005 0.000 0.254 133 R C 1.870 178.307 176.300 0.227 0.000 1.153 133 R CA 2.359 58.688 56.100 0.382 0.000 0.971 133 R CB -0.632 29.915 30.300 0.411 0.000 0.878 133 R HN 0.555 nan 8.270 nan 0.000 0.449 134 D N -0.559 119.985 120.400 0.241 0.000 2.077 134 D HA -0.210 4.433 4.640 0.005 0.000 0.196 134 D C 1.584 178.050 176.300 0.277 0.000 0.986 134 D CA 1.132 55.260 54.000 0.213 0.000 0.829 134 D CB -0.799 40.118 40.800 0.194 0.000 0.983 134 D HN 0.421 nan 8.370 nan 0.000 0.453 135 W N 1.697 123.039 121.300 0.069 0.000 2.321 135 W HA -0.252 4.411 4.660 0.005 0.000 0.306 135 W C 1.936 178.485 176.519 0.050 0.000 1.217 135 W CA 0.819 58.197 57.345 0.054 0.000 1.257 135 W CB 0.026 29.519 29.460 0.056 0.000 1.145 135 W HN -0.193 nan 8.180 nan 0.000 0.509 136 V N 0.841 120.804 119.914 0.082 0.000 2.231 136 V HA -0.394 3.729 4.120 0.005 0.000 0.248 136 V C 2.137 178.165 176.094 -0.110 0.000 1.054 136 V CA 2.246 64.511 62.300 -0.059 0.000 1.015 136 V CB -1.521 30.323 31.823 0.034 0.000 0.638 136 V HN 0.122 nan 8.190 nan 0.000 0.444 137 V N -0.133 119.761 119.914 -0.034 0.000 2.255 137 V HA -0.298 3.825 4.120 0.005 0.000 0.247 137 V C 2.506 178.553 176.094 -0.077 0.000 1.051 137 V CA 2.350 64.625 62.300 -0.040 0.000 1.018 137 V CB -0.829 30.996 31.823 0.003 0.000 0.641 137 V HN 0.619 nan 8.190 nan 0.000 0.445 138 E N 0.647 120.811 120.200 -0.060 0.000 2.049 138 E HA -0.224 4.129 4.350 0.005 0.000 0.198 138 E C 2.062 178.504 176.600 -0.264 0.000 1.007 138 E CA 2.081 58.431 56.400 -0.083 0.000 0.809 138 E CB -0.663 29.086 29.700 0.081 0.000 0.749 138 E HN 0.293 nan 8.360 nan 0.000 0.450 139 V N 0.712 120.304 119.914 -0.536 0.000 2.332 139 V HA -0.292 3.831 4.120 0.005 0.000 0.248 139 V C 2.471 178.390 176.094 -0.293 0.000 1.055 139 V CA 2.366 64.306 62.300 -0.600 0.000 1.038 139 V CB -0.622 30.730 31.823 -0.785 0.000 0.651 139 V HN 0.445 nan 8.190 nan 0.000 0.450 140 E N 0.226 120.301 120.200 -0.208 0.000 2.031 140 E HA -0.273 4.080 4.350 0.005 0.000 0.193 140 E C 2.385 178.930 176.600 -0.091 0.000 0.994 140 E CA 1.567 57.894 56.400 -0.122 0.000 0.800 140 E CB -0.265 29.381 29.700 -0.090 0.000 0.752 140 E HN 0.469 nan 8.360 nan 0.000 0.447 141 K N 0.093 120.444 120.400 -0.081 0.000 2.152 141 K HA -0.173 4.150 4.320 0.005 0.000 0.206 141 K C 2.154 178.726 176.600 -0.047 0.000 1.048 141 K CA 0.955 57.212 56.287 -0.050 0.000 0.933 141 K CB 0.060 32.540 32.500 -0.034 0.000 0.721 141 K HN 0.029 nan 8.250 nan 0.000 0.447 142 R N -0.910 119.547 120.500 -0.072 0.000 2.148 142 R HA -0.043 4.300 4.340 0.005 0.000 0.223 142 R C 1.105 177.380 176.300 -0.042 0.000 1.088 142 R CA 1.158 57.226 56.100 -0.054 0.000 0.985 142 R CB 0.068 30.319 30.300 -0.082 0.000 0.880 142 R HN 0.506 nan 8.270 nan 0.000 0.451 143 G N -0.498 108.270 108.800 -0.054 0.000 2.189 143 G HA2 -0.111 3.852 3.960 0.005 0.000 0.113 143 G HA3 -0.111 3.852 3.960 0.005 0.000 0.113 143 G C 0.075 174.959 174.900 -0.026 0.000 1.038 143 G CA -0.065 45.017 45.100 -0.030 0.000 0.704 143 G HN 0.503 nan 8.290 nan 0.000 0.490 144 A N -0.512 122.275 122.820 -0.055 0.000 2.366 144 A HA 0.782 5.105 4.320 0.005 0.000 0.250 144 A C 1.623 179.194 177.584 -0.022 0.000 1.099 144 A CA 1.157 53.167 52.037 -0.046 0.000 0.794 144 A CB 0.504 19.449 19.000 -0.092 0.000 1.056 144 A HN 1.451 nan 8.150 nan 0.000 0.499 145 G N -1.080 107.715 108.800 -0.007 0.000 2.763 145 G HA2 0.400 4.363 3.960 0.005 0.000 0.205 145 G HA3 0.400 4.363 3.960 0.005 0.000 0.205 145 G C 0.265 175.159 174.900 -0.010 0.000 1.137 145 G CA 0.283 45.383 45.100 -0.001 0.000 0.839 145 G HN 0.733 nan 8.290 nan 0.000 0.596 146 E N -0.852 119.343 120.200 -0.009 0.000 2.383 146 E HA 0.558 4.911 4.350 0.005 0.000 0.275 146 E C -1.589 175.004 176.600 -0.011 0.000 0.918 146 E CA -0.668 55.726 56.400 -0.009 0.000 0.764 146 E CB 2.857 32.557 29.700 0.001 0.000 1.252 146 E HN 0.022 nan 8.360 nan 0.000 0.449 147 I N 2.236 122.800 120.570 -0.010 0.000 2.378 147 I HA 0.182 4.355 4.170 0.005 0.000 0.291 147 I C -0.344 175.781 176.117 0.013 0.000 0.992 147 I CA -0.649 60.646 61.300 -0.008 0.000 1.154 147 I CB 1.367 39.353 38.000 -0.023 0.000 1.315 147 I HN 0.324 nan 8.210 nan 0.000 0.448 148 L N 8.069 129.309 121.223 0.028 0.000 2.783 148 L HA 0.311 4.654 4.340 0.005 0.000 0.235 148 L C -0.300 176.598 176.870 0.047 0.000 1.260 148 L CA -0.729 54.135 54.840 0.040 0.000 1.184 148 L CB 0.319 42.407 42.059 0.049 0.000 1.472 148 L HN 0.546 nan 8.230 nan 0.000 0.426 149 L N 2.447 123.691 121.223 0.034 0.000 2.791 149 L HA 0.004 4.347 4.340 0.005 0.000 0.276 149 L C 0.079 176.967 176.870 0.030 0.000 1.136 149 L CA 0.962 55.819 54.840 0.028 0.000 1.008 149 L CB 0.335 42.396 42.059 0.004 0.000 1.348 149 L HN 0.362 nan 8.230 nan 0.000 0.476 150 T N 3.255 117.831 114.554 0.037 0.000 2.771 150 T HA 0.227 4.580 4.350 0.005 0.000 0.281 150 T C 0.001 174.704 174.700 0.005 0.000 0.982 150 T CA -0.455 61.664 62.100 0.031 0.000 0.978 150 T CB 1.277 70.167 68.868 0.038 0.000 0.930 150 T HN 0.587 nan 8.240 nan 0.000 0.447 151 S N 2.781 118.474 115.700 -0.012 0.000 2.489 151 S HA 0.309 4.782 4.470 0.005 0.000 0.277 151 S C 1.262 175.833 174.600 -0.049 0.000 1.230 151 S CA -0.762 57.414 58.200 -0.040 0.000 1.053 151 S CB -0.093 63.079 63.200 -0.048 0.000 0.955 151 S HN 0.623 nan 8.310 nan 0.000 0.488 152 I N 3.276 123.809 120.570 -0.062 0.000 2.500 152 I HA -0.031 4.142 4.170 0.005 0.000 0.252 152 I C 1.438 177.498 176.117 -0.095 0.000 1.142 152 I CA 0.612 61.855 61.300 -0.096 0.000 1.451 152 I CB -0.065 37.833 38.000 -0.169 0.000 1.093 152 I HN 0.595 nan 8.210 nan 0.000 0.430 153 D N 0.917 121.272 120.400 -0.074 0.000 2.392 153 D HA -0.073 4.570 4.640 0.005 0.000 0.228 153 D C 1.719 177.977 176.300 -0.069 0.000 1.003 153 D CA 0.660 54.623 54.000 -0.061 0.000 0.917 153 D CB 0.200 40.987 40.800 -0.021 0.000 0.890 153 D HN 0.258 nan 8.370 nan 0.000 0.532 154 R N -0.153 120.297 120.500 -0.083 0.000 2.568 154 R HA 0.034 4.377 4.340 0.005 0.000 0.254 154 R C 0.113 176.336 176.300 -0.128 0.000 0.925 154 R CA -0.263 55.769 56.100 -0.113 0.000 1.025 154 R CB 0.286 30.511 30.300 -0.125 0.000 1.428 154 R HN 0.071 nan 8.270 nan 0.000 0.573 155 D N 1.288 121.628 120.400 -0.101 0.000 2.389 155 D HA 0.048 4.691 4.640 0.005 0.000 0.263 155 D C 0.641 176.887 176.300 -0.091 0.000 1.255 155 D CA 1.468 55.413 54.000 -0.092 0.000 0.914 155 D CB 0.453 41.215 40.800 -0.064 0.000 1.116 155 D HN 0.476 nan 8.370 nan 0.000 0.502 156 G N 3.241 111.978 108.800 -0.106 0.000 2.136 156 G HA2 -0.276 3.687 3.960 0.005 0.000 0.242 156 G HA3 -0.276 3.687 3.960 0.005 0.000 0.242 156 G C 0.921 175.764 174.900 -0.094 0.000 0.989 156 G CA 0.578 45.626 45.100 -0.087 0.000 0.682 156 G HN 0.558 nan 8.290 nan 0.000 0.522 157 T N 1.127 115.608 114.554 -0.122 0.000 3.081 157 T HA 0.186 4.539 4.350 0.005 0.000 0.250 157 T C 1.450 176.077 174.700 -0.122 0.000 1.100 157 T CA 0.868 62.900 62.100 -0.114 0.000 1.038 157 T CB 0.022 68.817 68.868 -0.121 0.000 0.962 157 T HN 1.360 nan 8.240 nan 0.000 0.516 158 K N 1.883 122.194 120.400 -0.149 0.000 3.003 158 K HA -0.249 4.074 4.320 0.005 0.000 0.257 158 K C 0.387 176.924 176.600 -0.106 0.000 0.958 158 K CA 1.255 57.462 56.287 -0.132 0.000 0.707 158 K CB -2.515 29.939 32.500 -0.076 0.000 1.279 158 K HN 0.548 nan 8.250 nan 0.000 0.479 159 S N -0.969 114.611 115.700 -0.201 0.000 2.819 159 S HA 0.440 4.913 4.470 0.005 0.000 0.249 159 S C 0.460 174.733 174.600 -0.546 0.000 1.030 159 S CA 0.805 58.891 58.200 -0.189 0.000 1.052 159 S CB 0.742 63.867 63.200 -0.125 0.000 1.017 159 S HN 1.527 nan 8.310 nan 0.000 0.576 160 G N 0.677 108.898 108.800 -0.965 0.000 2.525 160 G HA2 0.047 4.010 3.960 0.005 0.000 0.685 160 G HA3 0.047 4.010 3.960 0.005 0.000 0.685 160 G C -1.051 173.453 174.900 -0.661 0.000 1.285 160 G CA -1.010 43.324 45.100 -1.277 0.000 0.849 160 G HN 0.247 nan 8.290 nan 0.000 0.653 161 Y N 0.243 120.288 120.300 -0.425 0.000 2.426 161 Y HA 0.319 4.872 4.550 0.005 0.000 0.344 161 Y C 1.416 177.202 175.900 -0.191 0.000 1.256 161 Y CA 0.551 58.487 58.100 -0.274 0.000 1.451 161 Y CB 0.718 39.022 38.460 -0.260 0.000 1.342 161 Y HN 0.496 nan 8.280 nan 0.000 0.600 162 D N 1.150 121.576 120.400 0.042 0.000 2.767 162 D HA -0.033 4.610 4.640 0.005 0.000 0.231 162 D C 1.337 177.647 176.300 0.017 0.000 1.105 162 D CA 0.301 54.302 54.000 0.001 0.000 1.024 162 D CB -0.278 40.504 40.800 -0.030 0.000 1.123 162 D HN 0.774 nan 8.370 nan 0.000 0.470 163 T N -1.597 112.976 114.554 0.030 0.000 2.802 163 T HA -0.249 4.104 4.350 0.005 0.000 0.269 163 T C 1.501 176.238 174.700 0.061 0.000 1.062 163 T CA 1.315 63.438 62.100 0.039 0.000 1.133 163 T CB -0.026 68.868 68.868 0.044 0.000 0.852 163 T HN 0.409 nan 8.240 nan 0.000 0.485 164 E N 0.291 120.539 120.200 0.081 0.000 2.046 164 E HA -0.102 4.251 4.350 0.005 0.000 0.190 164 E C 2.271 178.967 176.600 0.160 0.000 0.982 164 E CA 1.016 57.506 56.400 0.150 0.000 0.800 164 E CB -0.290 29.526 29.700 0.193 0.000 0.756 164 E HN 0.621 nan 8.360 nan 0.000 0.449 165 M N 0.616 120.211 119.600 -0.007 0.000 2.149 165 M HA -0.177 4.306 4.480 0.005 0.000 0.261 165 M C 2.070 178.308 176.300 -0.102 0.000 1.064 165 M CA 1.319 56.404 55.300 -0.357 0.000 1.102 165 M CB -0.093 32.174 32.600 -0.555 0.000 1.369 165 M HN 0.163 nan 8.290 nan 0.000 0.408 166 I N 0.080 120.635 120.570 -0.025 0.000 2.099 166 I HA -0.359 3.814 4.170 0.005 0.000 0.239 166 I C 2.454 178.611 176.117 0.067 0.000 1.066 166 I CA 1.595 62.903 61.300 0.013 0.000 1.324 166 I CB -0.470 37.532 38.000 0.003 0.000 1.037 166 I HN 0.287 nan 8.210 nan 0.000 0.401 167 R N -0.273 120.283 120.500 0.095 0.000 2.154 167 R HA -0.253 4.090 4.340 0.005 0.000 0.248 167 R C 2.302 178.691 176.300 0.148 0.000 1.155 167 R CA 1.947 58.115 56.100 0.112 0.000 0.979 167 R CB -0.608 29.769 30.300 0.129 0.000 0.869 167 R HN 0.301 nan 8.270 nan 0.000 0.452 168 F N 0.585 120.574 119.950 0.064 0.000 2.113 168 F HA -0.179 4.351 4.527 0.005 0.000 0.297 168 F C 2.086 177.918 175.800 0.054 0.000 1.103 168 F CA 1.285 59.350 58.000 0.107 0.000 1.248 168 F CB -0.125 39.002 39.000 0.212 0.000 0.999 168 F HN -0.275 nan 8.300 nan 0.000 0.475 169 V N 0.361 120.375 119.914 0.167 0.000 2.379 169 V HA -0.229 3.894 4.120 0.005 0.000 0.245 169 V C 2.412 178.499 176.094 -0.011 0.000 1.044 169 V CA 1.780 64.116 62.300 0.060 0.000 1.036 169 V CB -0.727 31.137 31.823 0.068 0.000 0.664 169 V HN 0.204 nan 8.190 nan 0.000 0.453 170 R N 1.527 122.030 120.500 0.006 0.000 2.191 170 R HA -0.193 4.150 4.340 0.005 0.000 0.248 170 R C -0.159 176.126 176.300 -0.025 0.000 1.127 170 R CA 2.835 58.933 56.100 -0.003 0.000 0.943 170 R CB -1.863 28.445 30.300 0.013 0.000 0.891 170 R HN 0.480 nan 8.270 nan 0.000 0.439 171 P HA -0.022 nan 4.420 nan 0.000 0.236 171 P C 0.579 177.841 177.300 -0.064 0.000 1.177 171 P CA 0.966 64.036 63.100 -0.050 0.000 0.773 171 P CB 0.021 31.686 31.700 -0.058 0.000 0.878 172 L N -1.205 119.967 121.223 -0.084 0.000 2.610 172 L HA 0.159 4.502 4.340 0.005 0.000 0.232 172 L C 1.196 178.035 176.870 -0.051 0.000 1.149 172 L CA 0.454 55.246 54.840 -0.080 0.000 0.872 172 L CB -0.697 41.300 42.059 -0.103 0.000 0.992 172 L HN 0.062 nan 8.230 nan 0.000 0.447 173 T N -1.665 112.864 114.554 -0.042 0.000 2.769 173 T HA 0.304 4.657 4.350 0.005 0.000 0.306 173 T C 0.484 175.166 174.700 -0.029 0.000 1.400 173 T CA 0.115 62.193 62.100 -0.037 0.000 1.007 173 T CB 1.726 70.571 68.868 -0.038 0.000 1.392 173 T HN 0.083 nan 8.240 nan 0.000 0.500 174 T N 0.430 114.968 114.554 -0.028 0.000 3.003 174 T HA 0.425 4.778 4.350 0.005 0.000 0.261 174 T C 0.822 175.509 174.700 -0.022 0.000 1.003 174 T CA -0.281 61.806 62.100 -0.022 0.000 0.917 174 T CB -0.140 68.716 68.868 -0.021 0.000 1.084 174 T HN 0.438 nan 8.240 nan 0.000 0.522 175 L N 2.977 124.184 121.223 -0.026 0.000 2.452 175 L HA 0.358 4.701 4.340 0.005 0.000 0.267 175 L C -1.956 174.903 176.870 -0.019 0.000 1.188 175 L CA -2.171 52.654 54.840 -0.025 0.000 0.821 175 L CB 0.081 42.120 42.059 -0.034 0.000 1.102 175 L HN 0.006 nan 8.230 nan 0.000 0.470 176 P HA 0.074 nan 4.420 nan 0.000 0.267 176 P C -0.762 176.534 177.300 -0.006 0.000 1.200 176 P CA 0.372 63.466 63.100 -0.010 0.000 0.772 176 P CB 0.628 32.323 31.700 -0.009 0.000 0.855 177 I N 3.341 123.912 120.570 0.001 0.000 2.448 177 I HA 0.296 4.469 4.170 0.005 0.000 0.281 177 I C 0.352 176.477 176.117 0.013 0.000 1.027 177 I CA -0.816 60.487 61.300 0.004 0.000 1.111 177 I CB 1.003 39.004 38.000 0.002 0.000 1.236 177 I HN 0.125 nan 8.210 nan 0.000 0.452 178 I N 5.396 125.977 120.570 0.018 0.000 2.416 178 I HA 0.419 4.592 4.170 0.005 0.000 0.288 178 I C 0.708 176.830 176.117 0.010 0.000 1.051 178 I CA -0.004 61.313 61.300 0.028 0.000 1.375 178 I CB 0.988 39.013 38.000 0.042 0.000 1.407 178 I HN 0.564 nan 8.210 nan 0.000 0.516 179 A N 5.014 127.814 122.820 -0.033 0.000 2.292 179 A HA 0.725 5.048 4.320 0.005 0.000 0.319 179 A C -0.249 177.342 177.584 0.010 0.000 1.206 179 A CA -0.370 51.618 52.037 -0.081 0.000 0.835 179 A CB 1.307 20.145 19.000 -0.270 0.000 1.164 179 A HN 0.632 nan 8.150 nan 0.000 0.505 180 S N 0.896 116.670 115.700 0.123 0.000 2.549 180 S HA 0.848 5.321 4.470 0.005 0.000 0.280 180 S C 0.350 175.044 174.600 0.156 0.000 1.109 180 S CA 0.559 58.876 58.200 0.195 0.000 0.905 180 S CB 1.492 64.755 63.200 0.105 0.000 1.081 180 S HN 2.320 nan 8.310 nan 0.000 0.477 181 G N 2.578 111.413 108.800 0.058 0.000 1.800 181 G HA2 0.136 4.099 3.960 0.005 0.000 0.054 181 G HA3 0.136 4.099 3.960 0.005 0.000 0.054 181 G C 0.353 175.086 174.900 -0.279 0.000 0.844 181 G CA 0.110 45.156 45.100 -0.091 0.000 1.105 181 G HN 1.413 nan 8.290 nan 0.000 0.327 182 G N 1.419 109.923 108.800 -0.495 0.000 4.420 182 G HA2 0.659 4.622 3.960 0.005 0.000 0.299 182 G HA3 0.659 4.622 3.960 0.005 0.000 0.299 182 G C 0.486 174.936 174.900 -0.750 0.000 1.343 182 G CA 1.276 46.068 45.100 -0.513 0.000 1.272 182 G HN 1.530 nan 8.290 nan 0.000 0.610 183 A N 0.216 122.539 122.820 -0.828 0.000 2.526 183 A HA 0.515 4.838 4.320 0.005 0.000 0.267 183 A C 1.426 178.818 177.584 -0.320 0.000 1.095 183 A CA 0.672 52.262 52.037 -0.745 0.000 0.775 183 A CB 0.414 19.131 19.000 -0.472 0.000 1.036 183 A HN 0.634 nan 8.150 nan 0.000 0.510 184 G N 2.411 111.147 108.800 -0.105 0.000 2.907 184 G HA2 0.342 4.305 3.960 0.005 0.000 0.200 184 G HA3 0.342 4.305 3.960 0.005 0.000 0.200 184 G C 0.450 175.404 174.900 0.091 0.000 1.101 184 G CA 0.484 45.650 45.100 0.110 0.000 0.806 184 G HN 0.865 nan 8.290 nan 0.000 0.640 185 K N -0.960 119.481 120.400 0.068 0.000 2.533 185 K HA 0.506 4.829 4.320 0.005 0.000 0.272 185 K C 0.781 177.353 176.600 -0.045 0.000 0.985 185 K CA -0.851 55.362 56.287 -0.124 0.000 0.876 185 K CB 1.279 33.593 32.500 -0.310 0.000 1.452 185 K HN -0.061 nan 8.250 nan 0.000 0.439 186 M N 0.677 120.183 119.600 -0.157 0.000 2.089 186 M HA -0.229 4.254 4.480 0.005 0.000 0.257 186 M C 1.962 178.090 176.300 -0.286 0.000 1.071 186 M CA 2.033 57.147 55.300 -0.310 0.000 1.096 186 M CB -0.528 31.580 32.600 -0.819 0.000 1.330 186 M HN 0.874 nan 8.290 nan 0.000 0.403 187 E N -0.085 119.893 120.200 -0.369 0.000 2.130 187 E HA -0.247 4.106 4.350 0.005 0.000 0.196 187 E C 1.606 178.235 176.600 0.048 0.000 0.998 187 E CA 1.585 57.924 56.400 -0.103 0.000 0.806 187 E CB -0.161 29.461 29.700 -0.130 0.000 0.738 187 E HN 0.662 nan 8.360 nan 0.000 0.459 188 H N -1.729 117.363 119.070 0.037 0.000 2.456 188 H HA -0.122 4.437 4.556 0.004 0.000 0.296 188 H C 1.692 177.002 175.328 -0.030 0.000 1.079 188 H CA 1.019 57.057 56.048 -0.016 0.000 1.322 188 H CB 0.029 29.709 29.762 -0.137 0.000 1.388 188 H HN 0.198 nan 8.280 nan 0.000 0.538 189 F N -0.400 119.591 119.950 0.068 0.000 2.206 189 F HA -0.132 4.398 4.527 0.004 0.000 0.298 189 F C 2.197 177.714 175.800 -0.470 0.000 1.090 189 F CA 0.319 58.189 58.000 -0.217 0.000 1.323 189 F CB -0.236 38.675 39.000 -0.149 0.000 1.028 189 F HN 0.110 nan 8.300 nan 0.000 0.492 190 L N 0.722 121.993 121.223 0.080 0.000 1.989 190 L HA -0.220 4.123 4.340 0.005 0.000 0.211 190 L C 2.169 179.069 176.870 0.050 0.000 1.071 190 L CA 1.895 56.798 54.840 0.105 0.000 0.749 190 L CB -0.997 41.154 42.059 0.153 0.000 0.890 190 L HN 0.166 nan 8.230 nan 0.000 0.431 191 E N -0.643 119.590 120.200 0.055 0.000 2.097 191 E HA -0.279 4.074 4.350 0.005 0.000 0.196 191 E C 2.102 178.704 176.600 0.004 0.000 1.000 191 E CA 1.265 57.700 56.400 0.058 0.000 0.804 191 E CB -0.344 29.411 29.700 0.092 0.000 0.740 191 E HN 0.651 nan 8.360 nan 0.000 0.454 192 A N 1.145 123.892 122.820 -0.123 0.000 1.877 192 A HA -0.167 4.156 4.320 0.005 0.000 0.216 192 A C 1.905 179.451 177.584 -0.063 0.000 1.186 192 A CA 1.228 53.123 52.037 -0.236 0.000 0.620 192 A CB -0.686 17.913 19.000 -0.669 0.000 0.822 192 A HN 0.139 nan 8.150 nan 0.000 0.443 193 F N 0.232 120.178 119.950 -0.007 0.000 2.134 193 F HA -0.103 4.427 4.527 0.006 0.000 0.299 193 F C 2.150 177.961 175.800 0.019 0.000 1.097 193 F CA 0.615 58.622 58.000 0.011 0.000 1.264 193 F CB -1.179 37.850 39.000 0.049 0.000 1.001 193 F HN 0.083 nan 8.300 nan 0.000 0.479 194 L N -0.458 120.891 121.223 0.210 0.000 2.131 194 L HA -0.208 4.135 4.340 0.005 0.000 0.210 194 L C 2.643 179.571 176.870 0.097 0.000 1.092 194 L CA 1.135 56.056 54.840 0.134 0.000 0.759 194 L CB -1.008 41.118 42.059 0.111 0.000 0.903 194 L HN 0.141 nan 8.230 nan 0.000 0.435 195 A N -0.757 122.111 122.820 0.081 0.000 1.930 195 A HA 0.060 4.383 4.320 0.005 0.000 0.217 195 A C 1.987 179.607 177.584 0.059 0.000 1.175 195 A CA 1.817 53.890 52.037 0.061 0.000 0.627 195 A CB -0.353 18.671 19.000 0.040 0.000 0.815 195 A HN 0.531 nan 8.150 nan 0.000 0.443 196 G N -2.912 105.931 108.800 0.072 0.000 3.033 196 G HA2 0.302 4.265 3.960 0.005 0.000 0.208 196 G HA3 0.302 4.265 3.960 0.005 0.000 0.208 196 G C 0.472 175.410 174.900 0.063 0.000 1.006 196 G CA 0.049 45.184 45.100 0.058 0.000 0.808 196 G HN 1.421 nan 8.290 nan 0.000 0.499 197 A N 1.089 123.951 122.820 0.070 0.000 2.591 197 A HA 0.371 4.694 4.320 0.005 0.000 0.244 197 A C 1.042 178.707 177.584 0.135 0.000 1.031 197 A CA 1.256 53.337 52.037 0.074 0.000 0.767 197 A CB 0.081 19.090 19.000 0.015 0.000 0.942 197 A HN 0.301 nan 8.150 nan 0.000 0.514 198 D N 0.957 121.394 120.400 0.062 0.000 2.348 198 D HA 0.312 4.955 4.640 0.005 0.000 0.211 198 D C 0.534 176.842 176.300 0.013 0.000 0.998 198 D CA 1.504 55.508 54.000 0.007 0.000 0.873 198 D CB 0.313 41.105 40.800 -0.012 0.000 0.925 198 D HN 0.754 nan 8.370 nan 0.000 0.524 199 A N 0.161 123.055 122.820 0.124 0.000 2.594 199 A HA 0.659 4.982 4.320 0.005 0.000 0.296 199 A C -1.597 176.114 177.584 0.211 0.000 1.061 199 A CA -0.508 51.641 52.037 0.186 0.000 0.689 199 A CB 1.705 20.760 19.000 0.092 0.000 1.280 199 A HN 0.014 nan 8.150 nan 0.000 0.406 200 A N 0.799 123.796 122.820 0.294 0.000 2.355 200 A HA 0.773 5.096 4.320 0.005 0.000 0.317 200 A C -1.227 176.520 177.584 0.273 0.000 1.094 200 A CA -0.448 51.657 52.037 0.114 0.000 0.764 200 A CB 1.149 20.144 19.000 -0.010 0.000 1.230 200 A HN 1.739 nan 8.150 nan 0.000 0.448 201 L N 1.690 123.060 121.223 0.246 0.000 2.334 201 L HA 0.935 5.278 4.340 0.005 0.000 0.273 201 L C -0.038 177.045 176.870 0.354 0.000 1.013 201 L CA 0.054 55.059 54.840 0.275 0.000 0.816 201 L CB 1.688 43.855 42.059 0.180 0.000 1.278 201 L HN 1.301 nan 8.230 nan 0.000 0.431 202 A N 2.882 125.928 122.820 0.377 0.000 2.582 202 A HA 0.790 5.113 4.320 0.005 0.000 0.297 202 A C -0.686 177.096 177.584 0.330 0.000 1.059 202 A CA 0.169 52.398 52.037 0.321 0.000 0.705 202 A CB 1.041 20.277 19.000 0.394 0.000 1.279 202 A HN 1.110 nan 8.150 nan 0.000 0.404 203 A N 0.396 123.296 122.820 0.134 0.000 1.935 203 A HA 0.421 4.744 4.320 0.005 0.000 0.202 203 A C 1.934 179.526 177.584 0.014 0.000 1.772 203 A CA 1.492 53.612 52.037 0.139 0.000 1.013 203 A CB -0.725 18.273 19.000 -0.004 0.000 1.077 203 A HN 1.054 nan 8.150 nan 0.000 0.565 204 S N 0.641 116.277 115.700 -0.106 0.000 2.370 204 S HA -0.181 4.292 4.470 0.005 0.000 0.226 204 S C 2.013 176.578 174.600 -0.058 0.000 1.033 204 S CA 1.990 60.132 58.200 -0.096 0.000 1.011 204 S CB -0.623 62.596 63.200 0.032 0.000 0.852 204 S HN 0.772 nan 8.310 nan 0.000 0.457 205 V N -0.581 119.193 119.914 -0.234 0.000 2.407 205 V HA -0.128 3.995 4.120 0.005 0.000 0.248 205 V C 1.732 177.662 176.094 -0.274 0.000 1.055 205 V CA 1.663 63.774 62.300 -0.316 0.000 1.049 205 V CB -1.352 30.164 31.823 -0.512 0.000 0.662 205 V HN 0.465 nan 8.190 nan 0.000 0.455 206 F N -0.726 119.277 119.950 0.088 0.000 2.220 206 F HA 0.137 4.667 4.527 0.005 0.000 0.290 206 F C 2.676 178.472 175.800 -0.007 0.000 1.080 206 F CA 1.258 59.281 58.000 0.037 0.000 1.318 206 F CB -0.901 38.111 39.000 0.020 0.000 1.063 206 F HN 0.060 nan 8.300 nan 0.000 0.498 207 H N 0.071 119.141 119.070 -0.001 0.000 2.297 207 H HA -0.226 4.333 4.556 0.005 0.000 0.289 207 H C 1.528 176.704 175.328 -0.254 0.000 1.105 207 H CA 2.361 58.253 56.048 -0.260 0.000 1.219 207 H CB -0.452 28.936 29.762 -0.623 0.000 1.351 207 H HN 0.199 nan 8.280 nan 0.000 0.481 208 F N -0.137 119.910 119.950 0.161 0.000 2.660 208 F HA 0.191 4.721 4.527 0.005 0.000 0.302 208 F C 0.992 176.822 175.800 0.051 0.000 1.103 208 F CA -0.020 58.028 58.000 0.080 0.000 1.340 208 F CB 0.056 39.083 39.000 0.044 0.000 1.048 208 F HN -0.059 nan 8.300 nan 0.000 0.551 209 R N 0.080 120.694 120.500 0.191 0.000 3.516 209 R HA -0.256 4.087 4.340 0.005 0.000 0.271 209 R C 1.148 177.513 176.300 0.109 0.000 1.098 209 R CA 0.789 56.972 56.100 0.139 0.000 0.732 209 R CB -2.199 28.166 30.300 0.109 0.000 1.152 209 R HN 0.418 nan 8.270 nan 0.000 0.455 210 E N 0.088 120.347 120.200 0.098 0.000 2.110 210 E HA -0.063 4.290 4.350 0.005 0.000 0.193 210 E C 0.602 177.221 176.600 0.031 0.000 0.988 210 E CA 0.993 57.420 56.400 0.045 0.000 0.804 210 E CB 0.131 29.842 29.700 0.017 0.000 0.745 210 E HN 0.408 nan 8.360 nan 0.000 0.458 211 I N 0.675 121.276 120.570 0.051 0.000 2.545 211 I HA 0.143 4.316 4.170 0.005 0.000 0.292 211 I C -0.666 175.570 176.117 0.199 0.000 1.040 211 I CA -0.837 60.517 61.300 0.091 0.000 1.068 211 I CB 2.128 40.170 38.000 0.070 0.000 1.251 211 I HN -0.152 nan 8.210 nan 0.000 0.424 212 D N 4.637 125.112 120.400 0.124 0.000 2.280 212 D HA 0.192 4.835 4.640 0.005 0.000 0.243 212 D C 0.810 177.145 176.300 0.060 0.000 1.129 212 D CA -0.222 53.835 54.000 0.094 0.000 0.848 212 D CB 2.241 43.068 40.800 0.045 0.000 1.107 212 D HN 0.214 nan 8.370 nan 0.000 0.471 213 V N 5.191 125.100 119.914 -0.009 0.000 2.343 213 V HA -0.258 3.865 4.120 0.005 0.000 0.247 213 V C 2.398 178.437 176.094 -0.091 0.000 1.051 213 V CA 1.609 63.822 62.300 -0.146 0.000 1.036 213 V CB -0.341 31.296 31.823 -0.309 0.000 0.654 213 V HN 0.502 nan 8.190 nan 0.000 0.451 214 R N 0.302 120.770 120.500 -0.054 0.000 2.080 214 R HA -0.154 4.189 4.340 0.005 0.000 0.236 214 R C 2.303 178.603 176.300 -0.001 0.000 1.137 214 R CA 1.767 57.849 56.100 -0.029 0.000 0.943 214 R CB -0.523 29.765 30.300 -0.019 0.000 0.846 214 R HN 0.589 nan 8.270 nan 0.000 0.431 215 E N 0.109 120.317 120.200 0.013 0.000 2.085 215 E HA -0.216 4.137 4.350 0.005 0.000 0.194 215 E C 1.889 178.527 176.600 0.063 0.000 0.994 215 E CA 1.145 57.570 56.400 0.041 0.000 0.801 215 E CB -0.194 29.527 29.700 0.035 0.000 0.743 215 E HN 0.112 nan 8.360 nan 0.000 0.453 216 L N 1.712 122.946 121.223 0.020 0.000 2.083 216 L HA -0.173 4.170 4.340 0.005 0.000 0.209 216 L C 2.263 179.168 176.870 0.058 0.000 1.083 216 L CA 1.818 56.658 54.840 0.001 0.000 0.752 216 L CB -0.324 41.668 42.059 -0.112 0.000 0.899 216 L HN -0.094 nan 8.230 nan 0.000 0.433 217 K N -0.751 119.661 120.400 0.020 0.000 2.026 217 K HA -0.174 4.149 4.320 0.005 0.000 0.208 217 K C 1.909 178.551 176.600 0.070 0.000 1.048 217 K CA 1.629 57.936 56.287 0.032 0.000 0.929 217 K CB -0.047 32.450 32.500 -0.005 0.000 0.713 217 K HN 0.321 nan 8.250 nan 0.000 0.439 218 E N -0.273 119.973 120.200 0.076 0.000 2.107 218 E HA -0.199 4.154 4.350 0.005 0.000 0.191 218 E C 1.861 178.538 176.600 0.128 0.000 0.982 218 E CA 0.935 57.384 56.400 0.081 0.000 0.809 218 E CB -0.415 29.326 29.700 0.067 0.000 0.756 218 E HN 0.467 nan 8.360 nan 0.000 0.459 219 Y N 1.796 122.125 120.300 0.049 0.000 2.097 219 Y HA -0.207 4.346 4.550 0.004 0.000 0.282 219 Y C 2.217 178.192 175.900 0.124 0.000 1.152 219 Y CA 1.622 59.771 58.100 0.082 0.000 1.136 219 Y CB -0.400 38.076 38.460 0.028 0.000 0.975 219 Y HN -0.088 nan 8.280 nan 0.000 0.498 220 L N 0.354 121.670 121.223 0.156 0.000 2.083 220 L HA -0.216 4.127 4.340 0.005 0.000 0.209 220 L C 2.627 179.533 176.870 0.060 0.000 1.083 220 L CA 1.713 56.605 54.840 0.087 0.000 0.752 220 L CB -0.606 41.578 42.059 0.208 0.000 0.899 220 L HN 0.168 nan 8.230 nan 0.000 0.433 221 K N 0.587 121.022 120.400 0.058 0.000 2.063 221 K HA -0.216 4.107 4.320 0.005 0.000 0.208 221 K C 2.110 178.720 176.600 0.015 0.000 1.048 221 K CA 1.360 57.667 56.287 0.033 0.000 0.928 221 K CB 0.007 32.523 32.500 0.026 0.000 0.713 221 K HN 0.089 nan 8.250 nan 0.000 0.442 222 K N -0.371 120.036 120.400 0.012 0.000 2.574 222 K HA -0.119 4.204 4.320 0.005 0.000 0.193 222 K C 0.498 177.016 176.600 -0.136 0.000 1.035 222 K CA 0.952 57.215 56.287 -0.041 0.000 0.982 222 K CB 0.078 32.562 32.500 -0.026 0.000 0.795 222 K HN 0.274 nan 8.250 nan 0.000 0.491 223 H N -1.936 117.038 119.070 -0.161 0.000 2.893 223 H HA 0.186 4.744 4.556 0.004 0.000 0.270 223 H C 0.580 175.870 175.328 -0.062 0.000 1.095 223 H CA 0.549 56.515 56.048 -0.137 0.000 1.186 223 H CB 1.499 31.135 29.762 -0.210 0.000 1.562 223 H HN 0.300 nan 8.280 nan 0.000 0.536 224 G N 0.751 109.574 108.800 0.039 0.000 2.149 224 G HA2 -0.247 3.716 3.960 0.005 0.000 0.235 224 G HA3 -0.247 3.716 3.960 0.005 0.000 0.235 224 G C -0.208 174.711 174.900 0.033 0.000 1.018 224 G CA 0.306 45.419 45.100 0.021 0.000 0.728 224 G HN 0.226 nan 8.290 nan 0.000 0.508 225 V N 0.077 120.021 119.914 0.050 0.000 2.617 225 V HA 0.490 4.613 4.120 0.005 0.000 0.298 225 V C 0.485 176.578 176.094 -0.002 0.000 1.048 225 V CA -1.102 61.220 62.300 0.037 0.000 0.964 225 V CB 1.594 33.476 31.823 0.099 0.000 1.004 225 V HN 0.346 nan 8.190 nan 0.000 0.466 226 N N 2.579 121.251 118.700 -0.046 0.000 2.488 226 N HA 0.608 5.351 4.740 0.005 0.000 0.274 226 N C -0.821 174.633 175.510 -0.094 0.000 1.111 226 N CA -0.203 52.809 53.050 -0.064 0.000 0.974 226 N CB 1.286 39.727 38.487 -0.076 0.000 1.089 226 N HN 0.670 nan 8.380 nan 0.000 0.465 227 V N -0.505 119.374 119.914 -0.058 0.000 2.963 227 V HA 0.568 4.691 4.120 0.005 0.000 0.272 227 V C -0.686 175.389 176.094 -0.030 0.000 1.559 227 V CA -1.265 61.005 62.300 -0.050 0.000 0.959 227 V CB 1.856 33.676 31.823 -0.005 0.000 1.202 227 V HN 0.633 nan 8.190 nan 0.000 0.447 228 R N 1.388 121.868 120.500 -0.032 0.000 2.462 228 R HA -0.057 4.286 4.340 0.005 0.000 0.337 228 R C -1.413 174.873 176.300 -0.023 0.000 1.006 228 R CA 0.500 56.578 56.100 -0.036 0.000 0.677 228 R CB -1.413 28.855 30.300 -0.053 0.000 2.024 228 R HN 1.317 nan 8.270 nan 0.000 0.458 229 L N -0.361 120.845 121.223 -0.027 0.000 2.401 229 L HA 0.752 5.095 4.340 0.005 0.000 0.266 229 L C 0.336 177.183 176.870 -0.039 0.000 0.991 229 L CA -0.722 54.102 54.840 -0.027 0.000 0.818 229 L CB 1.883 43.908 42.059 -0.058 0.000 1.321 229 L HN 0.222 nan 8.230 nan 0.000 0.413 230 E N 0.057 120.240 120.200 -0.029 0.000 2.392 230 E HA 0.768 5.121 4.350 0.005 0.000 0.269 230 E C -0.746 175.833 176.600 -0.034 0.000 0.924 230 E CA -1.129 55.254 56.400 -0.028 0.000 0.784 230 E CB 2.392 32.089 29.700 -0.006 0.000 1.292 230 E HN 0.920 nan 8.360 nan 0.000 0.447 231 G N 1.712 110.491 108.800 -0.034 0.000 2.384 231 G HA2 0.407 4.370 3.960 0.005 0.000 0.316 231 G HA3 0.407 4.370 3.960 0.005 0.000 0.316 231 G C -0.617 174.282 174.900 -0.002 0.000 1.160 231 G CA -0.349 44.730 45.100 -0.034 0.000 0.936 231 G HN 0.137 nan 8.290 nan 0.000 0.455 232 L N 1.745 122.978 121.223 0.016 0.000 2.469 232 L HA 0.749 5.092 4.340 0.005 0.000 0.253 232 L C -0.307 176.576 176.870 0.022 0.000 1.143 232 L CA -0.612 54.246 54.840 0.030 0.000 0.804 232 L CB 1.649 43.738 42.059 0.050 0.000 1.214 232 L HN 0.455 nan 8.230 nan 0.000 0.476 233 L N 1.141 122.376 121.223 0.019 0.000 2.666 233 L HA 0.396 4.739 4.340 0.005 0.000 0.259 233 L C -1.618 175.229 176.870 -0.039 0.000 0.919 233 L CA -0.181 54.654 54.840 -0.007 0.000 0.927 233 L CB 1.862 43.932 42.059 0.018 0.000 1.423 233 L HN 0.783 nan 8.230 nan 0.000 0.426 234 E N 2.552 122.683 120.200 -0.116 0.000 2.375 234 E HA 0.586 4.939 4.350 0.005 0.000 0.280 234 E C -1.656 174.766 176.600 -0.296 0.000 0.972 234 E CA -0.938 55.384 56.400 -0.130 0.000 0.782 234 E CB 1.716 31.394 29.700 -0.037 0.000 1.229 234 E HN 0.660 nan 8.360 nan 0.000 0.439 235 H N -0.893 118.169 119.070 -0.014 0.000 2.616 235 H HA 0.694 5.254 4.556 0.005 0.000 0.353 235 H C 0.795 176.076 175.328 -0.078 0.000 1.170 235 H CA 0.213 56.242 56.048 -0.031 0.000 1.212 235 H CB 1.056 30.802 29.762 -0.027 0.000 1.653 235 H HN 0.743 nan 8.280 nan 0.000 0.537 236 H N -0.126 118.932 119.070 -0.020 0.000 3.699 236 H HA 0.202 4.761 4.556 0.005 0.000 0.154 236 H C 0.552 175.874 175.328 -0.010 0.000 1.184 236 H CA 0.402 56.457 56.048 0.012 0.000 1.208 236 H CB -0.732 29.029 29.762 -0.003 0.000 1.363 236 H HN 0.883 nan 8.280 nan 0.000 0.384 237 H N 0.000 119.102 119.070 0.053 0.000 2.539 237 H HA 0.000 4.559 4.556 0.005 0.000 0.296 237 H CA 0.000 56.070 56.048 0.037 0.000 1.023 237 H CB 0.000 29.784 29.762 0.036 0.000 1.292 237 H HN 0.000 nan 8.280 nan 0.000 0.496